From 2d70b6e25d692b7aff7d53eb52bd504c6a7e0264 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Tue, 13 Feb 2024 16:11:32 +0200 Subject: [PATCH 1/3] IDT script based on T3: Cantera_IDT.py --- Cantera/IDT/README.md | 31 + Cantera/IDT/ShockTube.ipynb | 230 + Cantera/IDT/data/2BF_xmr_2038/input.yml | 166 + .../Figures/IDT_vs_T/R0_0.5_1.0bar.png | Bin 0 -> 23335 bytes .../IDT_vs_T/R0_0.5_49.999999999999964bar.png | Bin 0 -> 27006 bytes .../IDT_vs_T/R0_0.5_7.071067811865473bar.png | Bin 0 -> 27395 bytes .../Figures/IDT_vs_T/R0_1.5_1.0bar.png | Bin 0 -> 22608 bytes .../IDT_vs_T/R0_1.5_49.999999999999964bar.png | Bin 0 -> 25387 bytes .../IDT_vs_T/R0_1.5_7.071067811865473bar.png | Bin 0 -> 25155 bytes .../R0_0.5_1.0bar_1035.6877323420074K.png | Bin 0 -> 23527 bytes .../R0_0.5_1.0bar_1111.8586088939567K.png | Bin 0 -> 21316 bytes .../R0_0.5_1.0bar_1200.1230769230767K.png | Bin 0 -> 18116 bytes .../R0_0.5_1.0bar_1303.6096256684493K.png | Bin 0 -> 21002 bytes 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100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_1758.5211902614967K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_1989.9999999999998K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_700.0K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_733.9856981558148K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_771.4398734177215K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_812.9220508545228K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_859.1189427312777K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_910.8827650630546K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_1.5_7.071067811865473bar_969.2842942345924K.png create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/Figures/idt_dict.yaml create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti create mode 100755 Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp create mode 100644 Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml create mode 100755 Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt diff --git a/Cantera/IDT/README.md b/Cantera/IDT/README.md new file mode 100644 index 0000000..ab675e7 --- /dev/null +++ b/Cantera/IDT/README.md @@ -0,0 +1,31 @@ +# IDT script + +This script is using the Cantera_IDT.py in T3: [Cantera_IDT](https://github.com/ReactionMechanismGenerator/T3/blob/idt/t3/simulate/cantera_IDT.py) +
+
+In `data` folder, open your project folder (for example: `2BF_xmr_2038`). +
+Inside that folder, open another folder of your RMG iteration number, in convention of: iteration_num (for example: `iteration_2`). +
+Put your T3 input file inside the project folder. +
+Then, open `RMG` folder, and inside the latter, open `cantera` folder. +
+Then put there your `chem_annotated.yaml` file. +
+## Pay attention how the radical (OH/H) is written in chem_annotated.yaml: if it's written in a different convention than `OH(index_num)` or `H(index_num)`, then replace all the appearances to the mentioned convention. +
+Edit the project name and the iteration number inside the script. +
+Edit your reactor parameters and species in the last code block. +
+
+ +### Results: +
After simulating an IDT, you wil get a `Figures` folder in which there will be two types of graphs. +
+![IDT](/data/2BF_xmr_2038/iteration_2/Figures/IDTs/R0_0.5_1.0bar_700.0K.png) +
+
+![IDT_vs_T](/data/2BF_xmr_2038/iteration_2/Figures/IDTs/IDT_vs_T/R0_0.5_1.0bar.png) +
diff --git a/Cantera/IDT/ShockTube.ipynb b/Cantera/IDT/ShockTube.ipynb new file mode 100644 index 0000000..28146bf --- /dev/null +++ b/Cantera/IDT/ShockTube.ipynb @@ -0,0 +1,230 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import shutil\n", + "\n", + "from arc.common import almost_equal_lists, read_yaml_file\n", + "\n", + "from t3 import T3\n", + "from tests.common import almost_equal, run_minimal\n", + "from t3.simulate.cantera_IDT import CanteraIDT, get_t_and_p_lists, get_idt_per_phi_p_condition, plot_idt_vs_temperature\n", + "from t3.utils.fix_cantera import fix_cantera" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "The autoreload extension is already loaded. To reload it, use:\n", + " %reload_ext autoreload\n" + ] + } + ], + "source": [ + "# %matplotlib inline\n", + "%load_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "project_name = \"2BF_xmr_2038\"\n", + "iteration_num = 2\n", + "\n", + "SIM_DIR = os.path.join(os.getcwd(),f'data/{project_name}')\n", + "FIG_DIR_IDT = os.path.join(SIM_DIR,f'iteration_{iteration_num}/Figures/')" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "project 2BF\n", + "t3 {'options': {'library_name': '2BF_xmr_2038', 'max_T3_iterations': 15, 'max_RMG_exceptions_allowed': 10, 'modify_concentration_ranges_in_reverse': False, 'modify_concentration_ranges_together': True, 'num_sa_per_temperature_range': 3, 'num_sa_per_pressure_range': 3, 'num_sa_per_concentration_range': 3}, 'sensitivity': {'adapter': 'RMGConstantTP', 'SA_threshold': 0.01, 'pdep_SA_threshold': 0.001, 'ME_methods': ['CSE', 'MSC'], 'top_SA_species': 10, 'top_SA_reactions': 10}}\n", + "rmg {'database': {'thermo_libraries': ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'], 'kinetics_libraries': ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']}, 'species': [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 1, 'observable': True, 'seed_all_rads': ['radical', 'peroxyl']}, {'label': 'O2', 'smiles': '[O][O]', 'concentration': [5.75, 17.25], 'observable': True}, {'label': 'N2', 'smiles': 'N#N', 'concentration': [21.62, 64.86], 'balance': False, 'reactive': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}], 'reactors': [{'type': 'gas batch constant T P', 'T': [700, 1990], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}], 'model': {'core_tolerance': [0.2, 0.1, 0.05, 0.02, 0.01]}, 'pdep': {'method': 'MSC', 'max_grain_size': 2, 'max_number_of_grains': 250, 'T': [300, 2010, 10], 'P': [0.01, 100, 10], 'interpolation': 'Chebyshev', 'max_atoms': 28}, 'options': {'save_edge': True, 'save_html': True, 'generate_plots': True}, 'species_constraints': {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], 'max_C_atoms': 16, 'max_O_atoms': 5, 'max_N_atoms': 0, 'max_Si_atoms': 0, 'max_S_atoms': 0, 'max_heavy_atoms': 10, 'max_radical_electrons': 2, 'max_singlet_carbenes': 1, 'max_carbene_radicals': 1}}\n", + "qm {'adapter': 'ARC', 'level_of_theory': 'CBS-QB3', 'job_memory': 20, 'job_types': {'rotors': False}}\n", + "T3 execution initiated on Tue Feb 13 13:56:17 2024\n", + "\n", + "################################################################\n", + "# #\n", + "# The Tandem Tool (T3) #\n", + "# for automated chemical kinetic model development #\n", + "# #\n", + "# Version: 0.1.0 #\n", + "# #\n", + "################################################################\n", + "\n", + "\n", + "The current git HEAD for T3 is:\n", + " 25b9dbcf4fce5a714c9510fe72e4f2610ad053aa\n", + " Wed Jan 24 10:44:05 2024 +0200\n", + " (running on the IDT branch)\n", + "\n", + "Starting project 2BF_xmr_2038\n", + "\n", + "\n", + "Using the following arguments:\n", + "\n", + "project: 2BF_xmr_2038\n", + "project_directory: /home/nelly/Code/T3/Projects/2BF_xmr_2038\n", + "verbose: info\n", + "t3:\n", + " options:\n", + " max_T3_iterations: 15\n", + " max_RMG_exceptions_allowed: 10\n", + " library_name: 2BF_xmr_2038\n", + " num_sa_per_temperature_range: 3\n", + " num_sa_per_pressure_range: 3\n", + " num_sa_per_concentration_range: 3\n", + " modify_concentration_ranges_together: True\n", + " modify_concentration_ranges_in_reverse: False\n", + " sensitivity:\n", + " adapter: RMGConstantTP\n", + " SA_threshold: 0.01\n", + " pdep_SA_threshold: 0.001\n", + " ME_methods: ['CSE', 'MSC']\n", + " top_SA_species: 10\n", + " top_SA_reactions: 10\n", + "rmg:\n", + " database:\n", + " thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH']\n", + " kinetics_libraries: ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']\n", + " reactors: [{'type': 'gas batch constant T P', 'T': [700.0, 1990.0], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}]\n", + " species: [{'label': '2BF', 'concentration': 1.0, 'smiles': 'CCCCC1=CC=CO1', 'observable': True, 'seed_all_rads': [, ]}, {'label': 'O2', 'concentration': (5.75, 17.25), 'smiles': '[O][O]', 'observable': True}, {'label': 'N2', 'concentration': (21.62, 64.86), 'smiles': 'N#N', 'reactive': False, 'balance': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}]\n", + " model:\n", + " core_tolerance: [0.2, 0.1, 0.05, 0.02, 0.01]\n", + " pdep:\n", + " method: MSC\n", + " max_grain_size: 2.0\n", + " max_number_of_grains: 250\n", + " T: [300, 2010, 10]\n", + " P: [0.01, 100, 10]\n", + " interpolation: Chebyshev\n", + " max_atoms: 28\n", + " options:\n", + " save_edge: True\n", + " save_html: True\n", + " generate_plots: True\n", + " species_constraints:\n", + " allowed: ['input species', 'seed mechanisms', 'reaction libraries']\n", + " max_C_atoms: 16\n", + " max_O_atoms: 5\n", + " max_N_atoms: 0\n", + " max_Si_atoms: 0\n", + " max_S_atoms: 0\n", + " max_heavy_atoms: 10\n", + " max_radical_electrons: 2\n", + " max_singlet_carbenes: 1\n", + " max_carbene_radicals: 1\n", + "qm:\n", + " adapter: ARC\n", + " job_memory: 20\n", + " level_of_theory: CBS-QB3\n", + " job_types:\n", + " rotors: False\n", + "\n" + ] + } + ], + "source": [ + "#Load T3 input file of your project into a dictionairy\n", + "yaml_file_path = os.path.join(SIM_DIR,'input.yml')\n", + "input_dict = read_yaml_file(yaml_file_path)\n", + "\n", + "#print the T3 input file dictionairy:\n", + "for k,v in input_dict.items():\n", + " print(k,v)\n", + "\n", + "#create a t3 object from your T3 run:\n", + "rmg_args = input_dict[\"rmg\"]\n", + "t3_args = input_dict[\"t3\"]\n", + "qm_args = input_dict[\"qm\"]\n", + "\n", + "t3 = T3(project=project_name,\n", + " t3=t3_args,\n", + " rmg=rmg_args,\n", + " qm=qm_args,\n", + " )\n", + "\n", + "t3.iteration = iteration_num" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "radical label: OH(18)\n", + "Running a simulation using CanteraIDT...\n" + ] + } + ], + "source": [ + "t3.project_directory = SIM_DIR\n", + "t3.set_paths()\n", + "t3.rmg['reactors'] = [{'type': 'gas batch constant T P',\n", + " 'T': [700, 1990], 'P': [1, 50],\n", + " 'termination_rate_ratio': 0.01},\n", + " ]\n", + "t3.rmg['species'] = [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 0, 'role': 'fuel',\n", + " 'equivalence_ratios': [0.5, 1.5]},\n", + " {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'},\n", + " {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}]\n", + "ct_adapter = CanteraIDT(t3=t3.t3,\n", + " rmg=t3.rmg,\n", + " paths=t3.paths,\n", + " logger=t3.logger,\n", + " atol=t3.rmg['model']['atol'],\n", + " rtol=t3.rmg['model']['rtol'],\n", + " )\n", + "ct_adapter.simulate()\n", + "plot_idt_vs_temperature(idt_dict=ct_adapter.idt_dict,figs_path=FIG_DIR_IDT)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.12" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/Cantera/IDT/data/2BF_xmr_2038/input.yml b/Cantera/IDT/data/2BF_xmr_2038/input.yml new file mode 100755 index 0000000..0152095 --- /dev/null +++ b/Cantera/IDT/data/2BF_xmr_2038/input.yml @@ -0,0 +1,166 @@ +project: 2BF + +t3: + options: + library_name: 2BF_xmr_2038 + max_T3_iterations: 15 + max_RMG_exceptions_allowed: 10 + modify_concentration_ranges_in_reverse: False + modify_concentration_ranges_together: True + num_sa_per_temperature_range: 3 + num_sa_per_pressure_range: 3 + num_sa_per_concentration_range: 3 + + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['CSE', 'MSC'] + top_SA_species: 10 + top_SA_reactions: 10 + +rmg: + database: + thermo_libraries: + - primaryThermoLibrary + - BurkeH2O2 + - 2BF_thermo + - 2BF_thermo_wo_rotors + - 2FFOH_thermo + - 2FFOH_thermo_wo_rotors + - '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py' #I copied only the file from previous run + - '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py' #I copied only the file from previous run + - thermo_DFT_CCSDTF12_BAC + - DFT_QCI_thermo + - Spiekermann_refining_elementary_reactions + - CurranPentane + - C3 + - CBS_QB3_1dHR + - FFCM1(-) + - JetSurF2.0 + - s3_5_7_ane + - naphthalene_H + - USC-Mech-ii + - heavy_oil_ccsdtf12_1dHR + - bio_oil + - vinylCPD_H + - Klippenstein_Glarborg2016 + - Fulvene_H + - Chernov + - C10H11 + - CH + kinetics_libraries: + - primaryH2O2 + - 2BF_H_Abstraction + - 2BF_kinetics_w_rotors + - 2BF_kinetics_wo_rotors + - 2FFOH_kinetics_w_rotors + - 2FFOH_H_Abstraction + - 2FFOH_H_Pdep + - 2FFOH_OH_Pdep + - C2H2_init + - C2H4+O_Klipp2017 + - CurranPentane + - FFCM1(-) + - NOx2018 + - JetSurF2.0 + - Klippenstein_Glarborg2016 + - C10H11 + - C12H11_pdep + - Lai_Hexylbenzene + - 1989_Stewart_2CH3_to_C2H5_H + - 2001_Tokmakov_H_Toluene_to_CH3_Benzene + - 2003_Miller_Propargyl_Recomb_High_P + - 2005_Senosiain_OH_C2H2 + - kislovB + - c-C5H5_CH3_Sharma + - fascella + - 2006_Joshi_OH_CO + - 2009_Sharma_C5H5_CH3_highP + - 2015_Buras_C2H3_C4H6_highP + - C3 + - Methylformate + - C6H5_C4H4_Mebel + - vinylCPD_H + - Mebel_Naphthyl + - Mebel_C6H5_C2H2 + - Fulvene_H + + + species: + - label: 2BF + smiles: CCCCC1=CC=CO1 + concentration: 1 + observable: true + seed_all_rads: ['radical', 'peroxyl'] + - label: O2 + smiles: '[O][O]' + concentration: [5.75,17.25] + observable: true + - label: N2 + smiles: 'N#N' + concentration: [21.62,64.86] + balance: false + reactive: false + - label: hydroperoxyl + smiles: '[O]O' + observable: true + - label: OH_rad + smiles: '[OH]' + observable: true + - label: H_rad + smiles: '[H]' + observable: true + - label: PB8 + smiles: 'CCCCC1[CH]C=CO1' + observable: true + - label: PB9 + smiles: 'CCCC[C]1CC=CO1' + observable: true + - label: PB10 + smiles: 'CCCCC1=CC[CH]O1' + observable: true + + reactors: + - type: gas batch constant T P + T: [700, 1990] # K + P: [1.0, 50.0] # bar + termination_rate_ratio: 0.01 + + model: + core_tolerance: [0.20, 0.10, 0.05, 0.02, 0.01] #, 0.005, 0.001] + + pdep: + method: MSC + max_grain_size: 2 + max_number_of_grains: 250 + T: [300, 2010, 10] # K + P: [0.01, 100, 10] # bar + interpolation: Chebyshev + max_atoms: 28 #2BF has 21 atoms and should have a Pdep behavior, until now was 16 so rmg didnt consider it at all for 2BF + + options: + save_edge: true + save_html: true + generate_plots: true + + # 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- true + state: !!python/tuple + - 3 + - < + - null + - null + - null + - -1 + - -1 + - 0 + - !!binary | + AAAAAAAA8D8= + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + AAAAAADghUA= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + 3S3ipyfiWUA= + ? !!python/tuple + - 0.5 + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + AAAAAAAA8D8= + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + nve2teLvhkA= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + PoYmIf5gPkA= + ? !!python/tuple + - 0.5 + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + AAAAAAAA8D8= + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + 87ta3IQbiEA= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + 9A4iayKiIkA= + ? !!python/tuple + - 0.5 + - 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+ - 1.5 + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + +///////SEA= + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + fWDmshV6m0A= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + WXTuE4UoiD4= + ? !!python/tuple + - 1.5 + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + +///////SEA= + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + //////8Xn0A= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + ROqGz/wMYT4= diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti new file mode 100644 index 0000000..851ca72 --- /dev/null +++ b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti @@ -0,0 +1,28133 @@ +units(length='cm', time='s', quantity='mol', act_energy='kcal/mol') + +ideal_gas(name='gas', + elements="H D T C Ci O Oi N Ne Ar He Si S F Cl Br I X", + species="""N2 Ne 2BF(1) + 2BF_radical_0(2) 2BF_peroxyl_0(3) 2BF_radical_1(4) + 2BF_peroxyl_1(5) 2BF_radical_2(6) 2BF_peroxyl_2(7) + 2BF_radical_3(8) 2BF_peroxyl_3(9) C8H11O(10) + C8H11O3(11) C8H11O(12) C8H11O3(13) + C8H11O(14) C8H11O3(15) O2(16) + hydroperoxyl(17) OH_rad(18) H_rad(19) + PB8(20) PB9(21) PB10(22) + H2(23) O(26) H2O(27) + H2O2(28) R1_44(40) P1_44(41) + P3-2(60) CH2CHO(73) CH2CHCHO(84) + CH2O(86) hcch(101) C2H4(103) + CH3CO(104) CH2CO(107) CO(108) + CH3O2(122) C2H5(127) C2H5O2(128) + CHCHO(145) C3H3(149) NC3H7(175) + IC3H7(176) C3H6(177) NC3H7O2(178) + NC3H7O2H(179) IC3H7O2(180) C4H5-N(188) + C3H6OOH1-3(195) NC3H7O(261) PC4H9(264) + C4H8-1(270) CdCCdCCJdO(406) c-C4H5(852) + cC6H8-13(1049) C6H8(1196) C8H12O(1300) + C6H7O(1325) C5H5O(1326) C8H12O(1331) + C8H12O(1334) C8H13O(1335) C8H12O(1339) + C8H11O(1346) C5H5O(1347) C#CCCCC(1348) + C8H12O(1354) C8H12O(1363) C8H10O(1374) + C8H10O(1397) C8H10O(1422) C7H8O(1423) + C8H11O(1433) C8H11O(1442) C6H6O(1445) + C8H12O(1531) C8H13O(1572) C8H13O(1583) + C5H5O3(1619) C5H5O3(1620) C5H5O3(1621) + C5H6O3(1629) C5H6O3(1630) C5H5O2(1649) + C5H5O3(1665) C8H11O(1730) C8H12O(1732) + C5H5O3(1765) C6H7O(1777) C6H7O(1785) + C6H7O(1786) C6H8O(1809) C8H12O(1825) + C7H8O(1844) C8H10O(1884) C8H10O(1890) + C6H7O(1912) C6H8O(1955) C6H7O3(1957) + C6H7O3(1959) C5H5O(2020) C5H5O(2021) + C6H11O(2185) C8H13O(2200) C6H7O3(2382) + [CH2][O](2650) C8H13O2(2655) C8H13O2(2658) + C8H13O2(2692) C2H2O(2693) C6H6O(2697) + C6H10(2733) C8H13O2(2841) C8H12O2(2847) + C8H12O2(2871) C6H11O(3037) C5H5O3(3170) + C8H12O2(3189) C8H12O2(3210) C5H5O2(3323) + C7H12O(3335) C4H5(3388) C4H5(3408) + C6H8O(3457) C6H8O(3458) C8H12O2(3461) + C8H11O2(3480) C8H12O2(3499) C8H12O2(3525) + C8H12O2(3585) C8H12O2(3601) C8H11O(3608) + C8H11O(3731) C7H8O(3872) C4H5O2(4012) + C8H12O2(4192) C8H10O(4207) C[C]CC(4509) + C8H10O(4557) C6H8O(4568) C6H8O(4569) + C6H8O(4572) C7H8O(4707) C7H8O(4713) + C7H8O(4796) C7H8O(4797) C7H8O(4800) + C6H8O(5069) C6H8O(5080) C8H13O(5152) + C8H10O(5215) C8H10O(5230) C8H10O(5314) + C8H10O(5316) C6H8O(5930) C5H5O5(5963) + C5H4O4(5985) C6H8O(6376) C3H5O(6833) + C6H8(6849) C5H3O3(7177) C6H8O(7194) + C5H3O3(7265) C4H3O2(7266) C5H3O5(7308) + C4H3O4(7310) C8H11O(7414) C7H8O(7420) + C4H5O2(7484) C6H8O(7508) C4H3O4(7617) + C8H10O(8037) C8H10O(8046) C8H10O(8231) + C8H10O(8367) C8H11O(8514) C6H8O(8619) + C6H8O(8620) C5H6O3(8639) C5H6O3(8642) + C6H8O(8883) C8H13O2(10272) C7H13O(10279) + C4H6O(10309) C4H5O(10382) C7H8O(13162) + C7H8O3(13179) C8H11O(13262) C7H8O(13282) + C6H8(14272) C5H6O3(14455) C5H5O2(14481) + C5H5O2(14491) C5H5O2(14579) C4H5O(14585) + C6H6O(14760) C5H5O4(14916) C6H6O(15175) + C6H6O(15289) C5H5O4(16142) C5H5O2(16623) + C5H5O4(16667) C4H5O3(17401) C4H5O3(17405) + C4H4O3(18324) C4H5O5(18665) C4H4O3(18964) + C4H4O3(18981) C4H4O3(19091)""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Element data +#------------------------------------------------------------------------------- + +element(symbol='Ci', atomic_mass=13.003) +element(symbol='D', atomic_mass=2.014) +element(symbol='Oi', atomic_mass=17.999) +element(symbol='T', atomic_mass=3.016) +element(symbol='X', atomic_mass=195.083) +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='N2', + atoms='N:2', + thermo=(NASA([200.00, 1000.00], + [ 3.53101000E+00, -1.23661000E-04, -5.02999000E-07, + 2.43531000E-09, -1.40881000E-12, -1.04698000E+03, + 2.96747000E+00]), + NASA([1000.00, 6000.00], + [ 2.95258000E+00, 1.39690000E-03, -4.92632000E-07, + 7.86010000E-11, -4.60755000E-15, -9.23949000E+02, + 5.87189000E+00])), + transport=gas_transport(geom='linear', + diam=3.461, + well_depth=322.846, + dipole=1.781, + rot_relax=1.0)) + +species(name='Ne', + atoms='Ne:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 3.35532000E+00]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 3.35532000E+00])), + transport=gas_transport(geom='atom', + diam=3.758, + well_depth=148.6)) + +species(name='2BF(1)', + atoms='C:8 H:12 O:1', + thermo=(NASA([10.00, 1008.11], + [ 3.90496000E+00, 3.76613000E-02, 5.83018000E-05, + -8.65530000E-08, 3.11968000E-11, -2.04519000E+04, + 1.34074000E+01]), + NASA([1008.11, 3000.00], + [ 5.70450000E+00, 6.51379000E-02, -3.40890000E-05, + 8.60736000E-09, -8.48922000E-13, -2.25738000E+04, + -4.01328000E+00])), + transport=gas_transport(geom='nonlinear', + diam=6.869, + well_depth=486.501)) + +species(name='2BF_radical_0(2)', + atoms='C:8 H:11 O:1', + thermo=(NASA([10.00, 993.32], + [ 3.76431000E+00, 4.40585000E-02, 3.82022000E-05, + -6.92841000E-08, 2.62859000E-11, 4.31615000E+03, + 1.42819000E+01]), + NASA([993.32, 3000.00], + [ 6.84107000E+00, 6.13580000E-02, -3.27548000E-05, + 8.42841000E-09, -8.45848000E-13, 2.24020000E+03, + -7.91383000E+00])), + transport=gas_transport(geom='nonlinear', + diam=6.869, + well_depth=486.501)) + +species(name='2BF_peroxyl_0(3)', + atoms='C:8 H:11 O:3', + thermo=(NASA([10.00, 377.58], + [ 2.65010000E+00, 1.49705000E-01, -6.65416000E-04, + 1.73271000E-06, -1.56018000E-09, -1.41115000E+04, + 1.75631000E+01]), + NASA([377.58, 3000.00], + [ 4.46138000E-02, 8.65149000E-02, -5.37043000E-05, + 1.58421000E-08, -1.79207000E-12, -1.32676000E+04, + 3.61658000E+01])), + transport=gas_transport(geom='nonlinear', + diam=7.733, + well_depth=565.519)) + +species(name='2BF_radical_1(4)', + atoms='C:8 H:11 O:1', + thermo=(NASA([10.00, 1168.56], + [ 3.96059000E+00, 4.53369000E-02, 2.23246000E-05, + -4.41223000E-08, 1.51265000E-11, 2.86555000E+03, + 1.39800000E+01]), + NASA([1168.56, 3000.00], + [ 1.26148000E+01, 4.79503000E-02, -2.24101000E-05, + 5.00658000E-09, -4.34672000E-13, -1.35806000E+03, + -3.85373000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.869, + well_depth=486.501)) + +species(name='2BF_peroxyl_1(5)', + atoms='C:8 H:11 O:3', + thermo=(NASA([10.00, 1510.64], + [ 3.54086000E+00, 8.01163000E-02, -4.71942000E-05, + 1.16680000E-08, -7.18510000E-13, -1.69306000E+04, + 1.60338000E+01]), + NASA([1510.64, 3000.00], + [ 2.81431000E+01, 2.90540000E-02, -1.04740000E-05, + 1.63348000E-09, -7.90620000E-14, -2.59704000E+04, + -1.18125000E+02])), + transport=gas_transport(geom='nonlinear', + diam=7.765, + well_depth=568.079)) + +species(name='2BF_radical_2(6)', + atoms='C:8 H:11 O:1', + thermo=(NASA([10.00, 1103.56], + [ 3.85377000E+00, 4.62583000E-02, 2.50925000E-05, + -5.00500000E-08, 1.78835000E-11, 3.54055000E+03, + 1.49892000E+01]), + NASA([1103.56, 3000.00], + [ 1.01987000E+01, 5.38551000E-02, -2.68185000E-05, + 6.43151000E-09, -6.02857000E-13, 2.77152000E+02, + -2.46875000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.869, + well_depth=486.501)) + +species(name='2BF_peroxyl_2(7)', + atoms='C:8 H:11 O:3', + thermo=(NASA([10.00, 389.32], + [ 3.09608000E+00, 9.20506000E-02, -1.61511000E-04, + 3.37721000E-07, -2.96316000E-10, -1.64643000E+04, + 1.68378000E+01]), + NASA([389.32, 3000.00], + [ 1.76811000E+00, 8.49098000E-02, -5.39190000E-05, + 1.63570000E-08, -1.90172000E-12, -1.62034000E+04, + 2.40148000E+01])), + transport=gas_transport(geom='nonlinear', + diam=7.765, + well_depth=568.079)) + +species(name='2BF_radical_3(8)', + atoms='C:8 H:11 O:1', + thermo=(NASA([10.00, 902.46], + [ 3.75592000E+00, 3.83403000E-02, 6.05500000E-05, + -9.91582000E-08, 3.93984000E-11, -4.26546000E+03, + 1.44493000E+01]), + NASA([902.46, 3000.00], + [ 4.00008000E+00, 6.72498000E-02, -3.73508000E-05, + 9.98813000E-09, -1.03859000E-12, -5.53085000E+03, + 6.52983000E+00])), + 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-2.68514050E+04, + -1.01820521E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.876, + well_depth=542.081)) + +species(name='C8H11O(13262)', + atoms='C:8 H:11 O:1', + thermo=(NASA([100.00, 1009.30], + [-1.75772396E-01, 7.79874264E-02, -3.29057787E-05, + -1.33243256E-08, 1.08282129E-11, -5.57014858E+03, + 2.72856001E+01]), + NASA([1009.30, 5000.00], + [ 1.78672388E+01, 3.56652188E-02, -1.33809907E-05, + 2.42817184E-09, -1.69853133E-13, -1.06988299E+04, + -6.72926082E+01])), + transport=gas_transport(geom='nonlinear', + diam=7.199, + well_depth=529.783)) + +species(name='C7H8O(13282)', + atoms='C:7 H:8 O:1', + thermo=(NASA([100.00, 1022.48], + [ 1.90748715E+00, 3.05133209E-02, 4.82478919E-05, + -7.47732993E-08, 2.77297018E-11, -4.46337201E+03, + 2.35995150E+01]), + NASA([1022.48, 5000.00], + [ 1.05831491E+01, 3.49164784E-02, -1.44616244E-05, + 2.78957368E-09, -2.02064980E-13, -8.24180781E+03, + -2.82495854E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.512, + well_depth=517.355)) + +species(name='C6H8(14272)', + atoms='C:6 H:8', + thermo=(NASA([100.00, 982.46], + [ 2.05480921E+00, 2.86397006E-02, 3.83663674E-05, + -6.66297956E-08, 2.64360477E-11, 2.60818017E+04, + 1.79214575E+01]), + NASA([982.46, 5000.00], + [ 1.14504698E+01, 2.51393872E-02, -9.35041629E-06, + 1.75509978E-09, -1.27608191E-13, 2.25583988E+04, + -3.57768136E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.831, + well_depth=413.101)) + +species(name='C5H6O3(14455)', + atoms='C:5 H:6 O:3', + thermo=(NASA([100.00, 926.58], + [ 2.91997913E-01, 6.23945662E-02, -1.15934726E-05, + -4.88353280E-08, 2.86587161E-11, -8.39913451E+02, + 2.53190893E+01]), + NASA([926.58, 5000.00], + [ 2.49973889E+01, 5.19464116E-03, 9.49951270E-07, + -2.61768515E-10, 1.26424824E-14, -7.54108892E+03, + -1.03441598E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.719, + well_depth=514.365)) + +species(name='C5H5O2(14481)', + atoms='C:5 H:5 O:2', + thermo=(NASA([100.00, 1501.52], + [ 1.18870928E+00, 5.46891990E-02, -4.44352821E-05, + 1.77662781E-08, -2.81993406E-12, -6.29682709E+03, + 2.36411038E+01]), + NASA([1501.52, 5000.00], + [ 1.50288752E+01, 1.78197333E-02, -7.60342137E-06, + 1.41325844E-09, -9.72106616E-14, -1.04531161E+04, + -4.87555242E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.498, + well_depth=507.473)) + +species(name='C5H5O2(14491)', + atoms='C:5 H:5 O:2', + thermo=(NASA([10.00, 518.38], + [ 3.90551000E+00, 5.80128000E-03, 1.47432000E-04, + -2.92743000E-07, 1.79709000E-10, -2.63417000E+04, + 1.16629000E+01]), + NASA([518.38, 3000.00], + [ 9.53177000E-01, 4.80804000E-02, -3.13279000E-05, + 9.71242000E-09, -1.14974000E-12, -2.62976000E+04, + 2.14396000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.067, + well_depth=415.341)) + +species(name='C5H5O2(14579)', + atoms='C:5 H:5 O:2', + thermo=(NASA([100.00, 991.86], + [ 2.26842320E+00, 1.50569562E-02, 8.47625940E-05, + -1.19695140E-07, 4.53629553E-11, -2.45847094E+04, + 1.61837536E+01]), + NASA([991.86, 5000.00], + [ 1.58873166E+01, 1.82668282E-02, -8.00543268E-06, + 1.74742779E-09, -1.40383676E-13, -3.01458376E+04, + -6.38231091E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.392, + well_depth=506.022)) + +species(name='C4H5O(14585)', + atoms='C:4 H:5 O:1', + thermo=(NASA([100.00, 1132.18], + [ 2.32028090E+00, 3.14518649E-02, -1.20023413E-05, + -3.66116058E-09, 2.72755682E-12, 1.24615694E+04, + 1.80132584E+01]), + NASA([1132.18, 5000.00], + [ 8.91198057E+00, 1.80851872E-02, -7.43845001E-06, + 1.39193581E-09, -9.74408637E-14, 1.03330690E+04, + -1.74145272E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.472, + well_depth=403.601)) + +species(name='C6H6O(14760)', + atoms='C:6 H:6 O:1', + thermo=(NASA([100.00, 1109.38], + [ 1.51544649E+00, 4.69655971E-02, -2.24890740E-05, + -1.35168145E-09, 3.01073491E-12, 2.09281382E+04, + 2.13551796E+01]), + NASA([1109.38, 5000.00], + [ 1.14251121E+01, 2.44531307E-02, -9.92181307E-06, + 1.83603502E-09, -1.27834896E-13, 1.79160291E+04, + -3.11478257E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.129, + well_depth=411.996)) + +species(name='C5H5O4(14916)', + atoms='C:5 H:5 O:4', + thermo=(NASA([100.00, 1009.71], + [ 6.56133574E-01, 5.73668953E-02, -1.18627797E-05, + -3.13802187E-08, 1.68860587E-11, -1.34442239E+04, + 2.60815934E+01]), + NASA([1009.71, 5000.00], + [ 1.97792525E+01, 1.80535444E-02, -7.59982504E-06, + 1.55162042E-09, -1.18470577E-13, -1.91637062E+04, + -7.55605065E+01])), + transport=gas_transport(geom='nonlinear', + diam=7.031, + well_depth=532.575)) + +species(name='C6H6O(15175)', + atoms='C:6 H:6 O:1', + thermo=(NASA([100.00, 1576.18], + [ 1.49713546E+00, 4.99095718E-02, -3.25917494E-05, + 1.12628325E-08, -1.62369809E-12, 2.28791590E+04, + 2.49779011E+01]), + NASA([1576.18, 5000.00], + [ 1.08098313E+01, 2.62759978E-02, -1.01004446E-05, + 1.74983502E-09, -1.14829626E-13, 1.99434607E+04, + -2.41877931E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.015, + well_depth=392.745)) + +species(name='C6H6O(15289)', + atoms='C:6 H:6 O:1', + thermo=(NASA([10.00, 544.09], + [ 3.92456000E+00, 4.43827000E-03, 1.46061000E-04, + -2.63717000E-07, 1.48717000E-10, -3.59372000E+03, + 1.07020000E+01]), + NASA([544.09, 3000.00], + [-9.41348000E-01, 5.54431000E-02, -3.65478000E-05, + 1.14853000E-08, -1.37708000E-12, -3.28968000E+03, + 2.91437000E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.218, + well_depth=497.116)) + +species(name='C5H5O4(16142)', + atoms='C:5 H:5 O:4', + thermo=(NASA([100.00, 989.69], + [ 1.30486314E+00, 4.26293498E-02, 2.03893411E-05, + -5.84673709E-08, 2.53390823E-11, -3.30476130E+04, + 2.78595057E+01]), + NASA([989.69, 5000.00], + [ 1.63053316E+01, 2.18429732E-02, -8.48993729E-06, + 1.66135028E-09, -1.24497184E-13, -3.79679315E+04, + -5.42110561E+01])), + transport=gas_transport(geom='nonlinear', + diam=7.129, + well_depth=577.235)) + +species(name='C5H5O2(16623)', + atoms='C:5 H:5 O:2', + thermo=(NASA([100.00, 947.51], + [ 1.14854010E+00, 3.82098077E-02, 4.35404480E-05, + -9.89715594E-08, 4.42174140E-11, -7.30357604E+03, + 1.85325798E+01]), + NASA([947.51, 5000.00], + [ 2.39245326E+01, 3.72001843E-03, 5.24668707E-07, + -2.22932197E-11, -1.25475646E-14, -1.43875390E+04, + -1.04726458E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.139, + well_depth=447.686)) + +species(name='C5H5O4(16667)', + atoms='C:5 H:5 O:4', + thermo=(NASA([100.00, 961.49], + [ 2.28860027E-01, 6.25093445E-02, -8.67078900E-06, + -4.86883733E-08, 2.66869885E-11, -1.52380221E+04, + 2.80358841E+01]), + NASA([961.49, 5000.00], + [ 2.50525561E+01, 8.81751483E-03, -2.25571370E-06, + 4.94391107E-10, -4.58389840E-14, -2.23033173E+04, + -1.02666920E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.905, + well_depth=523.905)) + +species(name='C4H5O3(17401)', + atoms='C:4 H:5 O:3', + thermo=(NASA([100.00, 519.40], + [ 1.85627937E+00, 5.46403887E-02, -4.79163710E-05, + 4.45552384E-09, 1.79475516E-11, -5.73180689E+03, + 2.26720248E+01]), + NASA([519.40, 5000.00], + [ 5.98602344E+00, 3.33352405E-02, -1.67086475E-05, + 3.31718284E-09, -2.36876922E-13, -6.30241933E+03, + 4.09045240E+00])), + transport=gas_transport(geom='nonlinear', + diam=6.354, + well_depth=487.666)) + +species(name='C4H5O3(17405)', + atoms='C:4 H:5 O:3', + thermo=(NASA([100.00, 951.57], + [ 1.97492299E+00, 2.78747573E-02, 4.03865433E-05, + -7.65583696E-08, 3.23740323E-11, -1.29367910E+04, + 1.86245475E+01]), + NASA([951.57, 5000.00], + [ 1.51274810E+01, 1.43556531E-02, -4.14428715E-06, + 7.67991747E-10, -6.03699564E-14, -1.73309617E+04, + -5.41125039E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.858, + well_depth=514.385)) + +species(name='C4H4O3(18324)', + atoms='C:4 H:4 O:3', + thermo=(NASA([100.00, 1055.48], + [ 2.32646347E+00, 2.03263302E-02, 5.41193810E-05, + -7.75060672E-08, 2.77873346E-11, -1.63167264E+04, + 1.57175082E+01]), + NASA([1055.48, 5000.00], + [ 1.22460201E+01, 2.50457548E-02, -1.27190299E-05, + 2.69078973E-09, -2.03870418E-13, -2.07675853E+04, + -4.38391512E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.433, + well_depth=516.522)) + +species(name='C4H5O5(18665)', + atoms='C:4 H:5 O:5', + thermo=(NASA([100.00, 1066.76], + [ 7.17036729E-01, 5.42385998E-02, 1.92475905E-06, + -4.17312933E-08, 1.85148743E-11, -2.55321825E+04, + 2.67835922E+01]), + NASA([1066.76, 5000.00], + [ 1.96212985E+01, 2.37883753E-02, -1.21148231E-05, + 2.57507504E-09, -1.95749858E-13, -3.18661101E+04, + -7.64237090E+01])), + transport=gas_transport(geom='nonlinear', + diam=7.397, + well_depth=585.087)) + +species(name='C4H4O3(18964)', + atoms='C:4 H:4 O:3', + thermo=(NASA([100.00, 789.46], + [ 1.54305948E+00, 6.13676493E-02, -9.62732152E-05, + 9.15841236E-08, -3.49310678E-11, -1.45376018E+04, + 2.52314200E+01]), + NASA([789.46, 5000.00], + [ 4.51027515E+00, 3.30226935E-02, -1.71257793E-05, + 3.38996126E-09, -2.39108222E-13, -1.45913074E+04, + 1.42448677E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.925, + well_depth=540.193)) + +species(name='C4H4O3(18981)', + atoms='C:4 H:4 O:3', + thermo=(NASA([100.00, 1001.59], + [ 2.23496113E+00, 2.46685624E-02, 3.43834225E-05, + -6.09179446E-08, 2.40903238E-11, -3.67721815E+04, + 2.09772345E+01]), + NASA([1001.59, 5000.00], + [ 1.25704430E+01, 1.80339104E-02, -7.55992897E-06, + 1.53105063E-09, -1.16149549E-13, -4.05801743E+04, + -3.75761303E+01])), + transport=gas_transport(geom='nonlinear', + diam=6.324, + well_depth=512.653)) + +species(name='C4H4O3(19091)', + atoms='C:4 H:4 O:3', + thermo=(NASA([100.00, 948.41], + [ 1.83301292E+00, 1.43951506E-02, 1.14940720E-04, + -1.73741646E-07, 7.05092205E-11, -5.58895376E+04, + 1.28435585E+01]), + NASA([948.41, 5000.00], + [ 2.49016453E+01, 1.58381721E-03, 1.58462940E-06, + -1.34772276E-10, -1.22620451E-14, -6.40647334E+04, + -1.17258291E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.433, + well_depth=516.522)) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- +# Reaction index: Chemkin #1; RMG #69 +# Library reaction: 2BF_kinetics_w_rotors +# Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); + +# Reaction 1 +reaction('2BF_radical_1(4) <=> 2BF_radical_3(8)', [5.683550e-13, 7.079, 18.645]) +# Reaction index: Chemkin #2; RMG #72 +# Library reaction: 2BF_kinetics_w_rotors +# Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); + +# Reaction 2 +reaction('2BF_radical_0(2) <=> 2BF_radical_3(8)', [2.474070e-01, 3.545, 9.783]) +# Reaction index: Chemkin #3; RMG #73 +# Library reaction: 2BF_kinetics_w_rotors +# Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); + +# Reaction 3 +reaction('2BF_radical_1(4) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [5.939090e-03, 3.901, 2.693]) +# Reaction index: Chemkin #4; RMG #70 +# Library reaction: 2BF_kinetics_w_rotors +# Flux pairs: C8H11O(10), 2BF_radical_1(4); + +# Reaction 4 +reaction('C8H11O(10) <=> 2BF_radical_1(4)', [1.709420e+05, 1.743, 2.469]) +# Reaction index: Chemkin #5; RMG #55 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); + +# Reaction 5 +reaction('O2(16) + 2BF(1) <=> hydroperoxyl(17) + 2BF_radical_3(8)', [2.107820e+00, 3.627, 33.408]) +# Reaction index: Chemkin #6; RMG #8 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), OH_rad(18); H_rad(19), OH_rad(18); H_rad(19), OH_rad(18); + +# Reaction 6 +reaction('O2(16) + H_rad(19) + H_rad(19) <=> OH_rad(18) + OH_rad(18)', [4.000000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #7; RMG #14 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); + +# Reaction 7 +falloff_reaction('O2(16) + H_rad(19) (+ M) <=> hydroperoxyl(17) (+ M)', + kf=[4.660000e+12, 0.44, 0.0], + kf0=[1.225000e+19, -1.2, 0.0], + efficiencies='H2(23):1.5 H2O(27):16.6', + falloff=Troe(A=0.0, T3=1750.0, T1=1e-10, T2=1e+30)) +# Reaction index: Chemkin #8; RMG #31 +# Library reaction: primaryH2O2 +# Flux pairs: hydroperoxyl(17), OH_rad(18); H_rad(19), OH_rad(18); + +# Reaction 8 +reaction('H_rad(19) + hydroperoxyl(17) <=> OH_rad(18) + OH_rad(18)', [7.079000e+13, 0.0, 0.295]) +# Reaction index: Chemkin #9; RMG #6145 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 9 +reaction('2BF_radical_2(6) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #10; RMG #6146 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 10 +reaction('2BF_radical_2(6) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #11; RMG #6147 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 11 +reaction('2BF_radical_2(6) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #12; RMG #6149 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 12 +reaction('2BF_radical_1(4) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #13; RMG #6150 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 13 +reaction('2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #14; RMG #6151 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 14 +reaction('2BF_radical_1(4) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #15; RMG #6153 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 15 +reaction('2BF_radical_3(8) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #16; RMG #6154 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 16 +reaction('2BF_radical_3(8) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #17; RMG #6155 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 17 +reaction('2BF_radical_3(8) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #18; RMG #6157 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 18 +reaction('2BF_radical_0(2) + PB8(20) <=> 2BF(1) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #19; RMG #6158 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 19 +reaction('2BF_radical_0(2) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #20; RMG #6159 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 20 +reaction('2BF_radical_0(2) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #21; RMG #6161 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 21 +reaction('C8H11O(10) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #22; RMG #6162 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 22 +reaction('C8H11O(10) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #23; RMG #6163 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 23 +reaction('C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #24; RMG #6165 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 24 +reaction('C8H11O(12) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #25; RMG #6166 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 25 +reaction('C8H11O(12) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #26; RMG #6167 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 26 +reaction('C8H11O(12) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #27; RMG #6169 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 27 +reaction('C8H11O(14) + PB8(20) <=> 2BF(1) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #28; RMG #6170 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 28 +reaction('C8H11O(14) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #29; RMG #6171 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 29 +reaction('C8H11O(14) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #30; RMG #6173 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_2(6), 2BF(1); +# Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 30 +reaction('hydroperoxyl(17) + 2BF_radical_2(6) <=> O2(16) + 2BF(1)', [2.759059e-02, 3.802, 6.324]) +# Reaction index: Chemkin #31; RMG #6174 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_1(4), 2BF(1); +# Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 31 +reaction('hydroperoxyl(17) + 2BF_radical_1(4) <=> O2(16) + 2BF(1)', [2.759059e-02, 3.802, 6.324]) +# Reaction index: Chemkin #32; RMG #6175 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_0(2), 2BF(1); +# Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 32 +reaction('hydroperoxyl(17) + 2BF_radical_0(2) <=> O2(16) + 2BF(1)', [3.062323e+00, 3.295, 9.354]) +# Reaction index: Chemkin #33; RMG #6176 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(10), 2BF(1); +# Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 33 +reaction('hydroperoxyl(17) + C8H11O(10) <=> O2(16) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) +# Reaction index: Chemkin #34; RMG #6177 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(12), 2BF(1); +# Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 34 +reaction('hydroperoxyl(17) + C8H11O(12) <=> O2(16) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) +# Reaction index: Chemkin #35; RMG #6178 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(14), 2BF(1); +# Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 35 +reaction('hydroperoxyl(17) + C8H11O(14) <=> O2(16) + 2BF(1)', [5.412435e-02, 4.061, 4.314]) +# Reaction index: Chemkin #36; RMG #6179 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); + +# Reaction 36 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.59800e+01, 4.81600e-01, -7.87400e-02, 1.94900e-03], + [ 3.02500e+01, 7.85500e-01, -9.91400e-02, -8.80800e-03], + [-4.74900e-01, 4.34200e-01, -8.18700e-03, -1.85100e-02], + [-2.55200e-01, 1.35300e-01, 3.92600e-02, -1.23100e-02], + [-7.78100e-02, -1.64400e-02, 3.61600e-02, -1.17600e-04], + [-1.12600e-03, -4.77800e-02, 1.35400e-02, 6.25500e-03]]) +# Reaction index: Chemkin #37; RMG #6180 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); + +# Reaction 37 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57700e+01, 4.65100e-01, -7.55700e-02, 1.40100e-03], + [ 2.97500e+01, 7.69800e-01, -9.98500e-02, -7.80300e-03], + [-5.09500e-01, 4.37500e-01, -1.32900e-02, -1.73600e-02], + [-2.70900e-01, 1.44700e-01, 3.59400e-02, -1.25500e-02], + [-8.59600e-02, -1.01000e-02, 3.61200e-02, -1.07600e-03], + [-4.99900e-03, -4.60500e-02, 1.50000e-02, 5.62400e-03]]) +# Reaction index: Chemkin #38; RMG #6181 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); + +# Reaction 38 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.02600e+01, 3.28300e-01, -5.43200e-02, -4.42500e-04], + [ 2.55600e+01, 5.85200e-01, -8.88300e-02, -3.40700e-03], + [-3.84200e-01, 4.08600e-01, -4.31800e-02, -7.91200e-03], + [-2.68700e-01, 2.10200e-01, -5.90100e-05, -9.14300e-03], + [-1.27600e-01, 6.24500e-02, 2.09200e-02, -5.64400e-03], + [-3.84900e-02, -9.38300e-03, 1.96500e-02, -5.81100e-04]]) +# Reaction index: Chemkin #39; RMG #6182 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); + +# Reaction 39 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.66200e+01, 5.07400e-01, -8.34300e-02, 2.73500e-03], + [ 3.06700e+01, 8.07400e-01, -9.66300e-02, -1.05800e-02], + [-4.75400e-01, 4.28900e-01, -5.69700e-04, -1.99000e-02], + [-2.49600e-01, 1.22000e-01, 4.35900e-02, -1.16500e-02], + [-7.20400e-02, -2.53300e-02, 3.58300e-02, 1.33300e-03], + [ 2.47200e-03, -5.01600e-02, 1.12800e-02, 7.09800e-03]]) +# Reaction index: Chemkin #40; RMG #6183 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); + +# Reaction 40 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.75000e+01, 1.46300e+00, -1.92300e-01, -2.63200e-02], + [ 3.69400e+01, 1.49500e-02, 2.57300e-02, 1.32400e-02], + [-7.86000e-01, 4.62600e-01, 9.56000e-02, -2.48700e-02], + [-2.03700e-01, 8.03400e-02, 1.16200e-02, -2.99300e-03], + [-1.17400e-02, -8.79200e-02, 1.38500e-02, 1.75300e-02], + [ 2.37200e-02, -4.86900e-02, -3.70900e-04, 4.84500e-03]]) +# Reaction index: Chemkin #41; RMG #6184 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); + +# Reaction 41 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.49600e+01, 1.43700e+00, -1.97100e-01, -2.51600e-02], + [ 3.70900e+01, 3.37800e-02, 3.25300e-02, 1.32200e-02], + [-7.83600e-01, 4.71700e-01, 9.06800e-02, -2.74800e-02], + [-2.21700e-01, 7.49400e-02, 1.19100e-02, -1.46400e-03], + [-2.21300e-02, -8.76400e-02, 1.62900e-02, 1.71800e-02], + [ 2.02800e-02, -4.75800e-02, -8.82200e-04, 4.54800e-03]]) +# Reaction index: Chemkin #42; RMG #6185 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); + +# Reaction 42 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.58000e+01, 1.38700e+00, -2.36300e-01, -4.67400e-02], + [ 3.70600e+01, 6.52300e-02, 5.57500e-02, 2.62000e-02], + [-7.33700e-01, 4.83100e-01, 1.03900e-01, -2.07500e-02], + [-1.90300e-01, 8.10600e-02, 1.39500e-02, -1.05400e-03], + [-1.20700e-02, -9.29700e-02, 1.17300e-02, 1.58700e-02], + [ 2.25000e-02, -5.15300e-02, -2.77500e-03, 3.62900e-03]]) +# Reaction index: Chemkin #43; RMG #9523 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), 2BF(1); + +# Reaction 43 +chebyshev_reaction('C8H12O(1300) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.98900e+00, 2.54900e+00, -4.05300e-02, 1.13800e-03], + [-2.15800e+00, 9.00700e-01, -4.54300e-02, -2.19600e-03], + [-1.29900e+00, 4.71700e-01, 1.52300e-02, -6.20800e-03], + [-6.53600e-01, 1.08700e-01, 3.70200e-02, -2.07400e-03], + [-2.33700e-01, -4.89100e-02, 1.87700e-02, 3.17400e-03], + [-4.06500e-02, -5.53300e-02, -2.49600e-03, 2.84800e-03]]) +# Reaction index: Chemkin #44; RMG #9011 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), 2BF(1); C5H5O(1326), 2BF(1); + +# Reaction 44 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.22100e+01, 4.74500e-01, -3.24200e-02, 7.19400e-05], + [-1.65500e+00, 8.04900e-01, -4.21500e-02, -1.85800e-03], + [-1.15100e+00, 4.73900e-01, 1.58400e-03, -4.08900e-03], + [-6.37100e-01, 1.59000e-01, 2.54200e-02, -2.15900e-03], + [-2.59700e-01, -1.15500e-02, 1.87900e-02, 1.56300e-03], + [-6.38400e-02, -4.61400e-02, 1.94000e-03, 2.51000e-03]]) +# Reaction index: Chemkin #45; RMG #6730 +# Template reaction: H_Abstraction +# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_2(6); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 45 +reaction('2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [2.163867e-03, 4.29, 7.536]) +# Reaction index: Chemkin #46; RMG #6731 +# Template reaction: H_Abstraction +# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_1(4); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 46 +reaction('2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [2.163867e-03, 4.29, 7.536]) +# Reaction index: Chemkin #47; RMG #6732 +# Template reaction: H_Abstraction +# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 47 +reaction('2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [1.806000e-03, 4.34, 3.5]) +# Reaction index: Chemkin #48; RMG #6733 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(10), 2BF(1); +# Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 48 +reaction('C8H11O(10) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1)', [9.566990e-04, 4.605, 7.25]) +# Reaction index: Chemkin #49; RMG #6734 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(12), 2BF(1); +# Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 49 +reaction('C8H11O(12) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1)', [9.566990e-04, 4.605, 7.25]) +# Reaction index: Chemkin #50; RMG #6735 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(14), 2BF(1); +# Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 50 +reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) +# Reaction index: Chemkin #51; RMG #6792 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_1(4); 2BF_radical_2(6), 2BF(1); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 51 +reaction('2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [2.573748e-03, 4.29, 7.713]) +# Reaction index: Chemkin #52; RMG #6793 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(10), 2BF(1); +# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 52 +reaction('C8H11O(10) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) +# Reaction index: Chemkin #53; RMG #6794 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(12), 2BF(1); +# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 53 +reaction('C8H11O(12) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) +# Reaction index: Chemkin #54; RMG #6795 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(14), 2BF(1); +# Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 54 +reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [1.067566e-02, 4.302, 4.423]) +# Reaction index: Chemkin #55; RMG #6852 +# Template reaction: H_Abstraction +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 55 +reaction('2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [1.706000e-03, 4.34, 3.1]) +# Reaction index: Chemkin #56; RMG #6853 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(10), 2BF(1); +# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 56 +reaction('C8H11O(10) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) +# Reaction index: Chemkin #57; RMG #6854 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(12), 2BF(1); +# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 57 +reaction('C8H11O(12) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) +# Reaction index: Chemkin #58; RMG #6855 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(14), 2BF(1); +# Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 58 +reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [1.067566e-02, 4.302, 4.423]) +# Reaction index: Chemkin #59; RMG #6919 +# Template reaction: H_Abstraction +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(10); +# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 59 +reaction('2BF_radical_3(8) + 2BF(1) <=> C8H11O(10) + 2BF(1)', [1.770000e-02, 4.34, 36.214]) +# Reaction index: Chemkin #60; RMG #6920 +# Template reaction: H_Abstraction +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(12); +# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 60 +reaction('2BF_radical_3(8) + 2BF(1) <=> C8H11O(12) + 2BF(1)', [1.770000e-02, 4.34, 36.346]) +# Reaction index: Chemkin #61; RMG #6921 +# Template reaction: H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O(14), 2BF(1); +# Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 61 +reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [6.908408e-03, 4.34, -0.244]) +# Reaction index: Chemkin #62; RMG #6936 +# Template reaction: Disproportionation +# Flux pairs: O2(16), hydroperoxyl(17); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 62 +reaction('O2(16) + PB8(20) <=> hydroperoxyl(17) + 2BF(1)', [2.000000e+10, -0.0, 0.038]) +# Reaction index: Chemkin #63; RMG #6937 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 63 +reaction('O2(16) + PB9(21) <=> hydroperoxyl(17) + 2BF(1)', [4.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #64; RMG #6938 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 64 +reaction('O2(16) + PB10(22) <=> hydroperoxyl(17) + 2BF(1)', [4.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #65; RMG #7474 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); + +# Reaction 65 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.31900e+00, 1.95700e+00, -4.39600e-01, 1.87100e-02], + [ 1.02100e+01, 9.56600e-01, 1.12300e-01, -6.39800e-02], + [-4.94900e-01, 3.45800e-01, 3.97700e-02, 2.00200e-03], + [-3.41400e-01, 2.05000e-01, 1.76000e-02, -8.20600e-03], + [-2.01300e-01, 8.72200e-02, 3.04400e-02, -7.02600e-03], + [-8.30900e-02, 6.26100e-03, 2.20200e-02, 5.46100e-04]]) +# Reaction index: Chemkin #66; RMG #7475 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); + +# Reaction 66 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.04600e+00, 8.99300e-01, -1.79400e-01, 1.09000e-02], + [ 9.72100e+00, 1.04400e+00, -6.36000e-02, 3.58300e-02], + [-2.84800e-01, 4.81600e-01, -1.06100e-01, -2.64100e-02], + [-3.38900e-01, 2.53400e-01, -3.20600e-02, -1.28300e-02], + [-1.92900e-01, 1.35200e-01, 1.23500e-02, -1.36800e-02], + [-7.22500e-02, 5.30700e-02, 1.88100e-02, -1.27400e-02]]) +# Reaction index: Chemkin #67; RMG #7616 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), 2BF_radical_0(2); + +# Reaction 67 +chebyshev_reaction('C8H11O(10) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.19900e+00, 1.81400e+00, -4.28200e-01, 3.44500e-02], + [ 5.55700e-01, 1.15300e+00, 4.99700e-02, -7.83100e-02], + [-7.10200e-01, 4.09200e-01, 6.33500e-02, -2.05000e-02], + [-3.09700e-01, 1.24800e-01, 2.44000e-02, -6.17000e-03], + [-8.84100e-02, -6.35200e-05, 1.59000e-02, -3.83600e-03], + [-2.23300e-02, -1.23300e-02, 1.21600e-02, -1.77000e-03]]) +# Reaction index: Chemkin #68; RMG #7683 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), 2BF_radical_0(2); + +# Reaction 68 +chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.59000e-01, 1.25200e+00, -3.42700e-01, -2.60100e-02], + [ 7.47300e+00, 1.32300e+00, -1.96100e-01, -1.74700e-04], + [-4.83200e-01, 4.06700e-01, 1.61900e-01, -5.29300e-02], + [-4.87100e-01, 3.71500e-01, 3.55400e-02, -2.44800e-02], + [-2.12400e-01, 7.81000e-02, 1.85400e-02, 1.82400e-02], + [-8.02800e-02, -1.61900e-02, 2.46700e-02, 1.12900e-03]]) +# Reaction index: Chemkin #69; RMG #7651 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), 2BF_radical_0(2); + +# Reaction 69 +chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.88900e+00, 1.22000e+00, -6.22500e-01, -1.15200e-02], + [ 2.88600e+00, 1.45000e+00, 1.07200e-01, -6.27400e-02], + [-6.88500e-01, 5.04900e-01, 9.73800e-02, -2.56200e-02], + [-3.35200e-01, 1.59600e-01, 3.40300e-02, -7.90700e-03], + [-1.74200e-01, 2.87400e-02, 2.02000e-02, -1.72600e-03], + [-7.49800e-02, -3.70100e-03, 2.08500e-02, 1.64700e-03]]) +# Reaction index: Chemkin #70; RMG #7539 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); + +# Reaction 70 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.95200e+00, 2.09700e+00, -1.16900e-01, -2.11200e-02], + [ 1.10600e+01, 6.65300e-01, -1.80600e-02, 1.25100e-02], + [-4.47500e-01, 2.43900e-01, -4.43000e-02, 3.49200e-02], + [-3.50700e-01, 1.77800e-01, -2.78300e-02, 8.40700e-03], + [-2.21300e-01, 1.30000e-01, -3.94200e-03, -1.38300e-02], + [-9.01100e-02, 5.10600e-02, 4.01500e-03, -1.39300e-02]]) +# Reaction index: Chemkin #71; RMG #7682 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), 2BF_radical_1(4); + +# Reaction 71 +chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.62200e+00, 1.58100e+00, -2.98100e-01, -9.96800e-03], + [ 3.71900e+00, 1.04100e+00, 5.39200e-02, -3.53500e-02], + [-6.07700e-01, 3.94700e-01, 2.91900e-02, 1.59900e-02], + [-4.10900e-01, 2.44300e-01, 8.10100e-03, -1.17400e-03], + [-2.63100e-01, 1.41500e-01, 1.32500e-02, -4.98800e-03], + [-1.28600e-01, 4.79500e-02, 1.08800e-02, -3.29400e-04]]) +# Reaction index: Chemkin #72; RMG #7650 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), 2BF_radical_1(4); + +# Reaction 72 +chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.79700e-02, 1.42800e+00, -5.75400e-01, -1.09800e-02], + [ 4.60600e+00, 1.95600e+00, 2.15400e-01, -7.15700e-02], + [-2.06500e-02, 2.73700e-01, 1.62400e-01, 3.27900e-02], + [ 2.00900e-02, 1.05100e-01, 5.10200e-02, 6.97200e-03], + [-9.28300e-02, 6.44200e-02, 2.40500e-02, -7.15600e-03], + [-1.09700e-01, -1.52000e-02, 4.84700e-03, -2.98100e-03]]) +# Reaction index: Chemkin #73; RMG #7540 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); + +# Reaction 73 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.44800e-01, 8.85700e-01, 5.08000e-02, -3.46300e-02], + [ 7.31800e+00, 4.04800e-01, -1.72800e-01, 6.11100e-02], + [-2.93100e-01, 3.87800e-01, -1.30200e-01, 7.56100e-03], + [-2.48500e-01, 2.58500e-01, -5.24800e-02, -7.48500e-03], + [-1.40400e-01, 1.48100e-01, -1.59000e-02, -1.86500e-02], + [-6.00400e-02, 6.87700e-02, 1.23800e-03, -1.50300e-02]]) +# Reaction index: Chemkin #74; RMG #7615 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), 2BF_radical_2(6); + +# Reaction 74 +chebyshev_reaction('C8H11O(10) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.17000e+00, 2.20100e+00, -1.12500e-01, -4.66000e-02], + [ 3.01900e+00, 4.87300e-01, -1.35200e-02, 5.77700e-02], + [-4.82300e-01, 2.95800e-01, -5.46400e-02, 2.44600e-02], + [-2.92100e-01, 1.47100e-01, -4.35800e-02, 4.98500e-03], + [-1.12100e-01, 7.90200e-02, -2.74800e-02, -1.69500e-02], + [-3.87300e-02, 4.81100e-02, -3.35600e-03, -2.00900e-02]]) +# Reaction index: Chemkin #75; RMG #7681 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), 2BF_radical_2(6); + +# Reaction 75 +chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.12100e+00, 9.66500e-01, 8.21200e-02, -7.87600e-03], + [ 3.27800e+00, 5.66900e-01, -1.85600e-01, 4.57900e-02], + [-4.23900e-01, 4.84400e-01, -1.00700e-01, 5.98500e-05], + [-3.67500e-01, 3.10200e-01, -2.77700e-02, -8.74500e-03], + [-2.23900e-01, 1.77900e-01, -1.24100e-03, -1.49700e-02], + [-1.05800e-01, 7.93800e-02, 7.06400e-03, -1.09400e-02]]) +# Reaction index: Chemkin #76; RMG #7649 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), 2BF_radical_2(6); + +# Reaction 76 +chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.89300e+00, 1.15700e+00, -1.66500e-01, -6.02600e-02], + [ 4.12700e+00, 1.39000e+00, -1.23100e-01, 3.77400e-02], + [-2.95000e-01, 3.37600e-01, 4.11600e-03, 1.63300e-02], + [-2.34400e-01, 9.20700e-02, -1.22100e-02, 1.09600e-02], + [-1.90800e-01, 9.86900e-02, -1.65900e-02, -1.37000e-02], + [-1.02800e-01, 7.07200e-02, 1.67500e-03, -1.54600e-02]]) +# Reaction index: Chemkin #77; RMG #7613 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), 2BF_radical_3(8); + +# Reaction 77 +chebyshev_reaction('C8H11O(10) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.12200e+00, 6.58200e-01, -1.56800e-01, -3.89700e-02], + [ 4.75400e+00, 1.05200e+00, -1.40900e-01, 6.26200e-02], + [-6.12000e-02, 5.96300e-01, -1.04600e-01, 8.98200e-04], + [-1.43900e-01, 2.52600e-01, -2.00400e-02, -1.66200e-02], + [-8.42700e-02, 8.50300e-02, 7.80100e-03, -2.08800e-02], + [-6.63900e-02, 3.50400e-02, 1.08800e-02, -1.21000e-02]]) +# Reaction index: Chemkin #78; RMG #7680 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), 2BF_radical_3(8); + +# Reaction 78 +chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.47300e+00, 4.59400e-01, -3.92000e-02, -2.65700e-02], + [ 5.11700e+00, 1.15000e+00, -2.53400e-01, 3.14000e-02], + [-4.69700e-01, 5.29500e-01, -5.78700e-03, -3.27700e-02], + [-3.43900e-01, 2.91000e-01, 1.88700e-02, -1.94400e-02], + [-1.83900e-01, 1.14500e-01, 1.85700e-02, 5.84100e-05], + [-9.53500e-02, 4.57800e-02, 5.03200e-03, 4.96900e-03]]) +# Reaction index: Chemkin #79; RMG #7648 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), 2BF_radical_3(8); + +# Reaction 79 +chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.85200e-01, 3.94300e-01, -3.45900e-01, -8.73500e-02], + [ 5.37100e+00, 1.68900e+00, -9.75800e-02, 1.57200e-02], + [-1.68500e-01, 2.59300e-01, 2.76300e-02, 2.87700e-02], + [-1.19500e-01, 1.67300e-01, -3.83800e-03, 6.99500e-03], + [-1.33800e-01, 1.42600e-01, 4.39600e-03, -2.42700e-03], + [-1.02300e-01, 5.86200e-02, 6.26400e-03, -3.11800e-03]]) +# Reaction index: Chemkin #80; RMG #7609 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(12); + +# Reaction 80 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.25800e+00, 2.32900e+00, -3.58100e-01, -4.33800e-02], + [ 2.45100e+00, 1.11300e+00, 8.00800e-02, -2.07200e-02], + [-9.06700e-01, 3.24400e-01, 9.75700e-02, -3.76500e-03], + [-3.31600e-01, 3.70800e-02, 3.42700e-02, 6.84400e-03], + [-1.00800e-01, -1.61500e-02, 4.34400e-03, 3.10400e-03], + [-3.77400e-02, -7.87700e-03, 4.85200e-03, 2.35900e-04]]) +# Reaction index: Chemkin #81; RMG #7614 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(14); + +# Reaction 81 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.87300e+00, 1.91000e+00, -1.25100e-01, -5.05700e-02], + [ 7.24100e+00, 1.33100e+00, -2.17800e-01, 3.00700e-02], + [-5.10600e-01, 1.54500e-01, 1.19400e-01, -9.94200e-03], + [-4.85900e-01, 2.72100e-01, 5.40300e-02, -3.48100e-02], + [-1.38500e-01, 7.48600e-02, -2.39700e-02, 1.31600e-02], + [-5.29500e-02, -1.51300e-02, 2.97100e-02, 2.17700e-03]]) +# Reaction index: Chemkin #82; RMG #7678 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(12); + +# Reaction 82 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.02200e+00, 1.35700e-01, 3.85700e-02, -1.18300e-02], + [ 9.50400e+00, 2.24100e+00, -2.42100e-01, -5.96500e-02], + [ 3.70200e-01, 9.19800e-01, -1.12700e-01, -2.55500e-02], + [-2.80200e-01, 5.46400e-02, -4.12900e-02, 4.52800e-02], + [-2.84300e-01, -8.96800e-02, 3.19500e-02, 3.72300e-02], + [-1.00900e-01, 1.70800e-02, 5.97900e-02, -5.10700e-03]]) +# Reaction index: Chemkin #83; RMG #12311 +# PDep reaction: PDepNetwork #114 +# Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); + +# Reaction 83 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> PB8(20) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.00600e+01, 4.66700e-01, -8.12300e-02, 3.38700e-05], + [ 7.04800e-01, 7.34200e-01, -9.94600e-02, -9.78600e-03], + [-2.85900e-01, 3.70700e-01, -7.00500e-03, -1.45600e-02], + [-1.83400e-01, 1.25500e-01, 2.83100e-02, -6.68500e-03], + [-1.05100e-01, 3.53500e-02, 2.18700e-02, 3.41500e-04], + [-6.57700e-02, 1.27500e-02, 1.15200e-02, 1.51200e-03]]) +# Reaction index: Chemkin #84; RMG #7746 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), PB8(20); + +# Reaction 84 +chebyshev_reaction('PB9(21) (+ M) <=> PB8(20) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.75200e+00, 8.65100e-01, -8.49300e-02, 2.97400e-02], + [ 8.51200e+00, 1.14400e+00, -7.95200e-02, 9.15300e-03], + [-5.94200e-01, 5.68900e-01, -1.69900e-02, -1.98800e-02], + [-4.23700e-01, 2.90300e-01, 1.60900e-02, -1.56500e-02], + [-2.95100e-01, 1.59300e-01, 2.32000e-02, -3.95500e-03], + [-1.72400e-01, 7.09000e-02, 1.48400e-02, 4.78900e-04]]) +# Reaction index: Chemkin #85; RMG #12312 +# PDep reaction: PDepNetwork #114 +# Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); + +# Reaction 85 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> PB9(21) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.68800e+00, 4.77000e-01, -9.46600e-03, 1.40000e-02], + [ 9.94400e-01, 7.37700e-01, -3.57500e-02, 1.44600e-02], + [-5.54500e-01, 4.39700e-01, -3.06300e-02, -1.24200e-02], + [-3.47100e-01, 2.35200e-01, 2.92600e-03, -1.93700e-02], + [-2.03700e-01, 1.03200e-01, 2.48700e-02, -9.26600e-03], + [-9.27100e-02, 1.72800e-02, 2.11800e-02, 3.08900e-04]]) +# Reaction index: Chemkin #86; RMG #12370 +# PDep reaction: PDepNetwork #116 +# Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); + +# Reaction 86 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> PB10(22) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.84900e+00, 5.42600e-01, -8.26900e-02, 1.44200e-02], + [ 1.14800e+00, 7.89300e-01, -5.66100e-02, -8.18700e-03], + [-4.61600e-01, 4.43400e-01, 1.24700e-02, -1.82400e-02], + [-2.85600e-01, 1.82600e-01, 3.40300e-02, -1.17200e-02], + [-1.16700e-01, 2.64800e-02, 3.13200e-02, -3.44800e-03], + [-2.13100e-02, -3.31400e-02, 1.70100e-02, 2.20700e-03]]) +# Reaction index: Chemkin #87; RMG #8950 +# PDep reaction: PDepNetwork #41 +# Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); + +# Reaction 87 +chebyshev_reaction('O2(16) + 2BF_radical_0(2) (+ M) <=> 2BF_peroxyl_0(3) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.19900e+01, 2.05300e-01, -7.08900e-02, 6.92600e-03], + [-3.09400e-01, 3.68900e-01, -1.22600e-01, 8.95500e-03], + [-2.07300e-01, 2.67500e-01, -7.73000e-02, -1.52000e-03], + [-1.26000e-01, 1.56800e-01, -3.17300e-02, -9.53000e-03], + [-6.73400e-02, 7.58200e-02, -3.76200e-03, -1.09200e-02], + [-3.41900e-02, 3.31000e-02, 5.54900e-03, -7.60900e-03]]) +# Reaction index: Chemkin #88; RMG #8958 +# PDep reaction: PDepNetwork #42 +# Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); + +# Reaction 88 +chebyshev_reaction('O2(16) + 2BF_radical_1(4) (+ M) <=> 2BF_peroxyl_1(5) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.26500e+01, 3.08200e-01, -8.30700e-02, 1.72800e-03], + [-5.80000e-01, 5.32200e-01, -1.32600e-01, -2.94500e-03], + [-3.18900e-01, 3.41200e-01, -6.14800e-02, -1.37100e-02], + [-1.62100e-01, 1.60600e-01, -4.36200e-03, -1.66400e-02], + [-7.26600e-02, 5.68200e-02, 1.63600e-02, -1.08700e-02], + [-3.45800e-02, 2.03200e-02, 1.32700e-02, -3.83000e-03]]) +# Reaction index: Chemkin #89; RMG #8968 +# PDep reaction: PDepNetwork #43 +# Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); + +# Reaction 89 +chebyshev_reaction('O2(16) + 2BF_radical_2(6) (+ M) <=> 2BF_peroxyl_2(7) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.25000e+01, 4.38900e-01, -7.32400e-02, -3.30000e-03], + [-7.38600e-01, 7.41000e-01, -1.04700e-01, -1.17100e-02], + [-4.74700e-01, 4.38600e-01, -2.22400e-02, -1.73700e-02], + [-2.40500e-01, 1.68600e-01, 3.10200e-02, -1.27200e-02], + [-1.00600e-01, 3.10000e-02, 3.55900e-02, -2.35300e-03], + [-4.33700e-02, -3.32000e-03, 1.84100e-02, 3.70600e-03]]) +# Reaction index: Chemkin #90; RMG #8978 +# PDep reaction: PDepNetwork #44 +# Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); + +# Reaction 90 +chebyshev_reaction('O2(16) + 2BF_radical_3(8) (+ M) <=> 2BF_peroxyl_3(9) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.14300e+01, 9.76000e-01, -1.18300e-01, -2.11000e-04], + [-1.41900e+00, 9.84400e-01, 2.05900e-02, -2.77200e-02], + [-4.79800e-01, 1.30800e-01, 7.94400e-02, 6.34400e-03], + [-1.11800e-01, -6.61300e-02, 2.15200e-02, 1.39100e-02], + [-4.90500e-02, -2.81100e-02, -2.61500e-03, 4.23500e-03], + [-3.42800e-02, -4.43500e-03, -2.56700e-03, 5.18600e-04]]) +# Reaction index: Chemkin #91; RMG #9569 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1326); + +# Reaction 91 +chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.79500e+00, 8.39800e-01, -5.40800e-02, 2.97400e-03], + [ 1.51100e+00, 1.15100e+00, -1.40600e-02, -6.73300e-03], + [-5.49200e-01, 2.60100e-01, 7.40200e-02, -4.95200e-03], + [-4.29300e-01, -1.57300e-01, 3.21500e-02, 8.73500e-03], + [-1.02700e-01, -1.25300e-01, -2.33400e-02, 5.56000e-03], + [ 1.35300e-02, -1.12400e-02, -2.20100e-02, -3.27800e-03]]) +# Reaction index: Chemkin #92; RMG #9013 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), 2BF_radical_2(6); NC3H7(175), H_rad(19); + +# Reaction 92 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.45600e+00, -6.70700e-01, -1.56400e-01, 9.50700e-03], + [ 8.22300e+00, 8.43000e-01, 1.55400e-01, -3.06100e-02], + [-2.50700e-01, -7.34200e-02, 5.00400e-02, 2.68600e-02], + [-1.35100e-01, -1.19700e-01, -4.22600e-02, 3.77800e-03], + [-1.93400e-02, -7.08600e-03, -1.99300e-02, -1.05000e-02], + [ 5.79500e-03, 2.34400e-02, 6.84700e-03, -2.63800e-03]]) +# Reaction index: Chemkin #93; RMG #9014 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), 2BF_radical_1(4); NC3H7(175), H_rad(19); + +# Reaction 93 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.30500e+00, -7.17000e-01, -1.49800e-01, 1.20100e-02], + [ 7.77600e+00, 8.91400e-01, 1.40400e-01, -3.29900e-02], + [-2.97700e-01, -6.34600e-02, 5.98900e-02, 2.45800e-02], + [-1.56000e-01, -1.30000e-01, -4.03300e-02, 6.57900e-03], + [-2.40500e-02, -1.17000e-02, -2.33400e-02, -1.01900e-02], + [ 5.93100e-03, 2.46300e-02, 5.68900e-03, -3.66700e-03]]) +# Reaction index: Chemkin #94; RMG #9015 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), 2BF_radical_3(8); NC3H7(175), H_rad(19); + +# Reaction 94 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.18200e+00, -1.07700e+00, -6.85000e-02, 5.75200e-03], + [ 4.55000e+00, 1.15300e+00, 4.16500e-03, -1.18100e-02], + [-3.57400e-01, 1.58000e-01, 8.82300e-02, -2.72500e-03], + [-2.85300e-01, -1.85800e-01, 1.49400e-02, 1.25100e-02], + [-4.85300e-02, -9.36600e-02, -3.38900e-02, 2.62900e-03], + [ 2.03300e-02, 1.23500e-02, -1.69700e-02, -5.78000e-03]]) +# Reaction index: Chemkin #95; RMG #9016 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), 2BF_radical_0(2); NC3H7(175), H_rad(19); + +# Reaction 95 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.01800e+00, -6.13100e-01, -1.61400e-01, 5.21400e-03], + [ 8.60600e+00, 7.82300e-01, 1.70400e-01, -2.54000e-02], + [-2.37400e-01, -8.51700e-02, 3.71700e-02, 2.84100e-02], + [-1.23600e-01, -1.07100e-01, -4.35600e-02, 1.12800e-04], + [-1.81000e-02, -1.30500e-03, -1.55000e-02, -1.04100e-02], + [ 3.87400e-03, 2.19100e-02, 8.04300e-03, -1.28100e-03]]) +# Reaction index: Chemkin #96; RMG #9017 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C8H11O(10); NC3H7(175), H_rad(19); + +# Reaction 96 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39000e+01, -7.23300e-02, -4.47700e-02, -1.98600e-02], + [ 1.40900e+01, 8.49300e-02, 5.22000e-02, 2.27800e-02], + [-4.41100e-01, 1.23800e-02, 7.82600e-03, 3.65100e-03], + [ 4.63400e-03, -3.92700e-02, -2.31900e-02, -9.20400e-03], + [-3.15000e-02, 1.19800e-02, 6.05100e-03, 1.37000e-03], + [-1.66700e-02, 5.67700e-03, 3.70700e-03, 1.80300e-03]]) +# Reaction index: Chemkin #97; RMG #9018 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C8H11O(12); NC3H7(175), H_rad(19); + +# Reaction 97 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.13800e+01, -7.95100e-02, -4.87100e-02, -2.11400e-02], + [ 1.42500e+01, 9.48400e-02, 5.76000e-02, 2.44900e-02], + [-4.33300e-01, 1.02900e-02, 6.67300e-03, 3.27900e-03], + [-1.89700e-02, -4.07000e-02, -2.38000e-02, -9.24100e-03], + [-4.10700e-02, 1.29800e-02, 6.39000e-03, 1.28700e-03], + [-1.78700e-02, 5.37100e-03, 3.60300e-03, 1.82500e-03]]) +# Reaction index: Chemkin #98; RMG #9019 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C8H11O(14); NC3H7(175), H_rad(19); + +# Reaction 98 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.22100e+01, -1.36300e-01, -8.66000e-02, -4.06700e-02], + [ 1.42200e+01, 1.29700e-01, 8.06000e-02, 3.60500e-02], + [-3.87300e-01, 2.59800e-02, 1.69000e-02, 8.34200e-03], + [ 1.59900e-02, -3.57000e-02, -2.04800e-02, -7.51000e-03], + [-3.10000e-02, 8.14100e-03, 3.54600e-03, 1.81000e-04], + [-1.71800e-02, 1.58200e-03, 1.07300e-03, 5.38500e-04]]) +# Reaction index: Chemkin #99; RMG #9303 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), 2BF(1); + +# Reaction 99 +chebyshev_reaction('C8H12O(1334) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.04500e+00, 6.27800e-01, -6.18100e-02, 2.82600e-03], + [ 9.05300e+00, 1.04100e+00, -8.22000e-02, 8.24500e-05], + [-1.24200e+00, 5.75900e-01, -8.75200e-03, -6.01800e-03], + [-7.13200e-01, 1.75900e-01, 2.46400e-02, -3.16500e-03], + [-2.88100e-01, -7.16100e-03, 1.29300e-02, 1.98200e-03], + [-7.58200e-02, -2.81700e-02, -5.61500e-03, 2.03800e-03]]) +# Reaction index: Chemkin #100; RMG #9023 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), C8H12O(1334); C5H5O(1326), C8H12O(1334); + +# Reaction 100 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1334) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.03900e+00, -7.97700e-01, -1.21500e-01, 3.68600e-03], + [ 3.47000e+00, 1.77200e+00, -1.16700e-01, -9.78700e-03], + [-6.96100e-01, 6.47600e-01, 3.64800e-02, -1.42500e-02], + [-6.08200e-01, 1.15300e-02, 4.31600e-02, -6.43700e-04], + [-2.03600e-01, -8.30500e-02, 1.85300e-03, 1.08200e-03], + [-3.39700e-02, -1.20800e-02, -4.40100e-03, -3.13500e-03]]) +# Reaction index: Chemkin #101; RMG #9524 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1334); + +# Reaction 101 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1334) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.59400e+00, 2.38700e+00, -6.48800e-02, -1.10700e-04], + [-1.03800e+00, 6.71400e-01, -9.95000e-02, -4.10100e-03], + [-5.61200e-01, 4.28300e-01, -3.39500e-02, -1.03700e-02], + [-3.01500e-01, 1.82800e-01, 1.86900e-02, -1.06200e-02], + [-1.34000e-01, 3.22700e-02, 3.32100e-02, -4.36500e-03], + [-5.15600e-02, -1.60400e-02, 2.04200e-02, 1.90800e-03]]) +# Reaction index: Chemkin #102; RMG #697 +# Library reaction: CurranPentane +# Flux pairs: O2(16), NC3H7O2(178); NC3H7(175), NC3H7O2(178); + +# Reaction 102 +pdep_arrhenius('O2(16) + NC3H7(175) <=> NC3H7O2(178)', + [(0.01, 'atm'), 9.200000e+08, 0.405, -4.399], + [(0.1, 'atm'), 1.450000e+14, -0.984, -1.711], + [(1.0, 'atm'), 2.090000e+13, -0.499, -0.938], + [(10.0, 'atm'), 1.150000e+20, -2.42, 2.451], + [(100.0, 'atm'), 2.070000e+16, -1.3, 0.803]) +# Reaction index: Chemkin #103; RMG #9312 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_2(6); + +# Reaction 103 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.61900e+01, 3.00600e-02, -2.73500e-01, 1.57800e-02], + [ 1.71000e+01, 1.75700e+00, 7.79600e-02, -5.29400e-02], + [-5.85500e-01, 2.32300e-01, 1.03900e-01, 3.56500e-04], + [-3.13700e-01, -1.21700e-01, 2.40400e-02, 2.60700e-03], + [-8.61100e-02, -5.51400e-02, 7.05500e-04, 3.79800e-03], + [-3.30200e-02, 1.52400e-02, -1.88900e-03, 5.22600e-03]]) +# Reaction index: Chemkin #104; RMG #9313 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_1(4); + +# Reaction 104 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.60300e+01, -3.59400e-02, -2.62600e-01, 1.70500e-02], + [ 1.66800e+01, 1.79700e+00, 5.84000e-02, -5.27400e-02], + [-6.33300e-01, 2.53400e-01, 1.06700e-01, -1.17100e-03], + [-3.40500e-01, -1.22100e-01, 2.58200e-02, 2.91900e-03], + [-9.35700e-02, -5.80200e-02, 1.04200e-03, 2.70000e-03], + [-3.34700e-02, 1.47400e-02, -1.15500e-03, 4.98700e-03]]) +# Reaction index: Chemkin #105; RMG #9314 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_3(8); + +# Reaction 105 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.15600e+01, -5.61400e-01, -1.54800e-01, 7.25400e-03], + [ 1.38600e+01, 1.92200e+00, -9.18100e-02, -2.14400e-02], + [-6.78400e-01, 5.22000e-01, 8.03600e-02, -1.65200e-02], + [-5.12000e-01, -7.46100e-02, 4.66000e-02, 1.99600e-03], + [-1.50700e-01, -8.59600e-02, 1.78700e-03, -3.98800e-04], + [-2.76100e-02, -1.26800e-04, 1.20500e-03, -1.68100e-03]]) +# Reaction index: Chemkin #106; RMG #9315 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_0(2); + +# Reaction 106 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.67600e+01, 1.16000e-01, -2.83900e-01, 1.30800e-02], + [ 1.74400e+01, 1.70800e+00, 1.00800e-01, -5.15400e-02], + [-5.73600e-01, 2.05100e-01, 1.00200e-01, 1.67100e-03], + [-2.94700e-01, -1.22200e-01, 2.18900e-02, 2.58100e-03], + [-8.05800e-02, -5.18400e-02, -1.09100e-04, 5.37300e-03], + [-3.34900e-02, 1.55400e-02, -2.94400e-03, 5.26500e-03]]) +# Reaction index: Chemkin #107; RMG #9316 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(10); + +# Reaction 107 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.69000e+01, 1.04400e+00, -2.53700e-01, -5.40000e-03], + [ 2.26600e+01, 9.02100e-01, 1.45700e-01, -4.12200e-02], + [-7.15500e-01, 1.12800e-01, 9.58700e-02, 1.48700e-02], + [-7.95500e-02, -1.20500e-01, -1.59600e-02, 1.34800e-02], + [-5.47100e-02, -2.26500e-02, -1.39700e-02, 3.45700e-03], + [-4.20100e-02, 1.47400e-02, -2.06400e-03, -4.33800e-03]]) +# Reaction index: Chemkin #108; RMG #9317 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(12); + +# Reaction 108 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.41800e+01, 9.97900e-01, -2.84000e-01, -1.26100e-02], + [ 2.28300e+01, 9.70600e-01, 1.85000e-01, -3.86700e-02], + [-5.72500e-01, 7.28800e-02, 7.48000e-02, 1.57000e-02], + [-9.67700e-02, -1.05300e-01, -7.12800e-03, 1.37200e-02], + [-2.67100e-02, -2.94500e-02, -1.73900e-02, 3.33400e-03], + [-3.64400e-02, 1.90400e-02, -5.51100e-04, -4.17600e-03]]) +# Reaction index: Chemkin #109; RMG #9318 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(14); + +# Reaction 109 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.52000e+01, 9.75000e-01, -2.94900e-01, -2.57600e-02], + [ 2.27900e+01, 9.48200e-01, 1.71000e-01, -2.85600e-02], + [-6.63000e-01, 1.27300e-01, 1.04900e-01, 1.86300e-02], + [-6.88200e-02, -1.15800e-01, -1.23500e-02, 1.52300e-02], + [-5.40900e-02, -2.59200e-02, -1.58100e-02, 2.73300e-03], + [-4.24600e-02, 1.08200e-02, -4.57000e-03, -5.39000e-03]]) +# Reaction index: Chemkin #110; RMG #7785 +# PDep reaction: PDepNetwork #39 +# Flux pairs: NC3H7(175), IC3H7(176); + +# Reaction 110 +chebyshev_reaction('NC3H7(175) (+ M) <=> IC3H7(176) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.90700e+00, 3.60400e-01, -6.48200e-02, 1.53400e-03], + [ 1.12700e+01, 6.05600e-01, -9.10100e-02, -4.77800e-03], + [-3.66300e-01, 3.65000e-01, -2.38900e-02, -1.23200e-02], + [-2.03300e-01, 1.51800e-01, 1.58100e-02, -9.09100e-03], + [-8.30800e-02, 3.19400e-02, 2.03500e-02, -1.40700e-03], + [-2.14700e-02, -1.02100e-02, 9.94500e-03, 2.77300e-03]]) +# Reaction index: Chemkin #111; RMG #9570 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_2(6); + +# Reaction 111 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.51000e+00, 1.35400e+00, -1.54900e-01, 7.91100e-03], + [ 6.86800e+00, 8.26200e-01, 1.59600e-01, -2.82900e-02], + [-1.64000e-01, -9.15900e-02, 4.32000e-02, 2.75400e-02], + [-1.18400e-01, -1.15100e-01, -4.46100e-02, 1.65100e-03], + [-1.92400e-02, 1.80100e-04, -1.69000e-02, -1.07200e-02], + [ 2.95000e-03, 2.41000e-02, 8.60200e-03, -1.62000e-03]]) +# Reaction index: Chemkin #112; RMG #9571 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_1(4); + +# Reaction 112 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.37600e+00, 1.31000e+00, -1.49100e-01, 1.04700e-02], + [ 6.43300e+00, 8.74000e-01, 1.46000e-01, -3.10000e-02], + [-2.10600e-01, -8.41200e-02, 5.30300e-02, 2.57600e-02], + [-1.38900e-01, -1.25400e-01, -4.35000e-02, 4.38800e-03], + [-2.35800e-02, -3.50800e-03, -2.03000e-02, -1.07000e-02], + [ 3.10400e-03, 2.56500e-02, 7.82000e-03, -2.63000e-03]]) +# Reaction index: Chemkin #113; RMG #9572 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_3(8); + +# Reaction 113 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.10300e+00, 9.65200e-01, -7.45800e-02, 6.66100e-03], + [ 3.36900e+00, 1.14800e+00, 1.48700e-02, -1.40700e-02], + [-2.92100e-01, 1.06600e-01, 9.16200e-02, -5.39600e-04], + [-2.58400e-01, -1.94600e-01, 4.63500e-03, 1.35500e-02], + [-4.07300e-02, -7.57200e-02, -3.70500e-02, 4.69500e-04], + [ 1.76000e-02, 2.24800e-02, -1.28200e-02, -6.61800e-03]]) +# Reaction index: Chemkin #114; RMG #9573 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_0(2); + +# Reaction 114 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.05000e+00, 1.40900e+00, -1.59100e-01, 3.67000e-03], + [ 7.24100e+00, 7.66200e-01, 1.73100e-01, -2.28600e-02], + [-1.51500e-01, -1.00500e-01, 3.05600e-02, 2.85000e-02], + [-1.07500e-01, -1.02400e-01, -4.49600e-02, -1.83400e-03], + [-1.85400e-02, 4.87100e-03, -1.25600e-02, -1.03000e-02], + [ 9.71700e-04, 2.21100e-02, 9.34400e-03, -3.32300e-04]]) +# Reaction index: Chemkin #115; RMG #9574 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(10); + +# Reaction 115 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.57500e+01, 1.93100e+00, -4.30300e-02, -1.91600e-02], + [ 1.26300e+01, 8.22700e-02, 5.06600e-02, 2.22100e-02], + [-3.72400e-01, 1.08500e-02, 6.88300e-03, 3.24000e-03], + [ 1.62000e-02, -3.79300e-02, -2.24800e-02, -9.00200e-03], + [-3.24200e-02, 1.22300e-02, 6.27300e-03, 1.53200e-03], + [-1.90500e-02, 5.46800e-03, 3.60600e-03, 1.78900e-03]]) +# Reaction index: Chemkin #116; RMG #9575 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(12); + +# Reaction 116 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.32400e+01, 1.92400e+00, -4.68500e-02, -2.04100e-02], + [ 1.27900e+01, 9.19100e-02, 5.59200e-02, 2.39000e-02], + [-3.64200e-01, 8.71700e-03, 5.71300e-03, 2.85800e-03], + [-7.18300e-03, -3.93100e-02, -2.30800e-02, -9.05100e-03], + [-4.20300e-02, 1.32400e-02, 6.63900e-03, 1.46800e-03], + [-2.02800e-02, 5.16700e-03, 3.50500e-03, 1.81400e-03]]) +# Reaction index: Chemkin #117; RMG #9576 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(14); + +# Reaction 117 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.40600e+01, 1.86800e+00, -8.40800e-02, -3.96100e-02], + [ 1.27600e+01, 1.27000e-01, 7.90700e-02, 3.55200e-02], + [-3.18800e-01, 2.36700e-02, 1.54900e-02, 7.73000e-03], + [ 2.74300e-02, -3.47200e-02, -2.00000e-02, -7.42900e-03], + [-3.18800e-02, 8.48600e-03, 3.81500e-03, 3.47000e-04], + [-1.94800e-02, 1.53300e-03, 1.06500e-03, 5.57700e-04]]) +# Reaction index: Chemkin #118; RMG #9453 +# PDep reaction: PDepNetwork #47 +# Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); + +# Reaction 118 +chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34900e+01, -3.07800e-03, -2.14200e-03, -1.20300e-03], + [ 2.20500e+01, -2.93900e-03, -2.04400e-03, -1.14600e-03], + [-1.31900e+00, -5.16800e-05, -3.50800e-05, -1.87200e-05], + [-2.96800e-01, 6.17300e-04, 4.29000e-04, 2.40300e-04], + [-1.35600e-01, 3.49500e-04, 2.42600e-04, 1.35500e-04], + [-4.81000e-02, -7.02000e-05, -4.89900e-05, -2.76700e-05]], + options='duplicate') +# Reaction index: Chemkin #119; RMG #9496 +# PDep reaction: PDepNetwork #46 +# Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); + +# Reaction 119 +chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.07700e+01, 8.22400e-01, -1.54100e-01, 2.94400e-03], + [-5.74700e-01, 8.25000e-01, -1.85200e-02, -3.90400e-02], + [-3.21100e-01, 2.41300e-01, 6.24700e-02, -8.84000e-03], + [-1.47600e-01, 5.63300e-02, 3.81300e-02, 6.32800e-03], + [-6.64600e-02, 6.41600e-03, 1.71600e-02, 5.82200e-03], + [-1.94000e-02, -1.31600e-02, 6.05400e-03, 3.96600e-03]], + options='duplicate') +# Reaction index: Chemkin #120; RMG #320 +# Library reaction: CurranPentane +# Flux pairs: R1_44(40), C2H5(127); R1_44(40), H_rad(19); + +# Reaction 120 +pdep_arrhenius('R1_44(40) + R1_44(40) <=> H_rad(19) + C2H5(127)', + [(0.01, 'atm'), 4.740000e+12, 0.105, 10.664], + [(0.1, 'atm'), 2.570000e+13, -0.096, 11.406], + [(1.0, 'atm'), 3.100000e+14, -0.362, 13.373], + [(10.0, 'atm'), 2.150000e+10, 0.885, 13.533], + [(100.0, 'atm'), 1.032000e+02, 3.23, 11.236]) +# Reaction index: Chemkin #121; RMG #657 +# Library reaction: CurranPentane +# Flux pairs: IC3H7(176), C2H5(127); H_rad(19), R1_44(40); + +# Reaction 121 +reaction('H_rad(19) + IC3H7(176) <=> R1_44(40) + C2H5(127)', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #122; RMG #4314 +# Library reaction: JetSurF2.0 +# Flux pairs: NC3H7(175), C2H5(127); H_rad(19), R1_44(40); + +# Reaction 122 +reaction('H_rad(19) + NC3H7(175) <=> R1_44(40) + C2H5(127)', [3.700000e+24, -2.92, 12.505]) +# Reaction index: Chemkin #123; RMG #8987 +# PDep reaction: PDepNetwork #48 +# Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); + +# Reaction 123 +chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.04100e+01, 1.66200e+00, -1.20700e-01, -1.46700e-02], + [-1.39200e+00, 3.65600e-01, 1.22200e-01, 8.76800e-03], + [-2.23100e-01, -5.71900e-03, 5.45500e-03, 5.32000e-03], + [ 3.77300e-02, -1.78500e-02, -6.70100e-03, -4.92300e-04], + [ 1.41900e-02, -3.96100e-03, -1.88300e-03, -1.90000e-04], + [-2.08900e-02, -1.26700e-03, -1.53500e-04, 1.96500e-04]], + options='duplicate') +# Reaction index: Chemkin #124; RMG #9455 +# PDep reaction: PDepNetwork #47 +# Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); + +# Reaction 124 +chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.04100e+01, 1.66000e+00, -1.20100e-01, -1.44400e-02], + [-1.39300e+00, 3.67900e-01, 1.21500e-01, 8.47700e-03], + [-2.23000e-01, -5.87600e-03, 5.54100e-03, 5.34100e-03], + [ 3.76400e-02, -1.80600e-02, -6.65900e-03, -4.52300e-04], + [ 1.39800e-02, -4.01200e-03, -1.87300e-03, -1.75500e-04], + [-2.10300e-02, -1.27300e-03, -1.50500e-04, 1.93500e-04]], + options='duplicate') +# Reaction index: Chemkin #125; RMG #6212 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), C2H5(127); 2BF(1), C6H7O(1325); + +# Reaction 125 +chebyshev_reaction('2BF(1) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.93500e+01, 3.45400e-01, -6.12000e-02, 5.04400e-04], + [ 2.65900e+01, 6.06300e-01, -9.69900e-02, -3.01600e-03], + [-6.45700e-01, 4.04300e-01, -4.14500e-02, -9.56700e-03], + [-3.43700e-01, 1.90000e-01, 6.22300e-03, -1.07400e-02], + [-1.40300e-01, 4.33200e-02, 2.48500e-02, -5.68300e-03], + [-3.74600e-02, -1.81400e-02, 1.93500e-02, 3.92600e-04]]) +# Reaction index: Chemkin #126; RMG #9048 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C6H7O(1325); NC3H7(175), C2H5(127); + +# Reaction 126 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.52000e+00, -9.88900e-01, -9.38500e-02, 1.07600e-02], + [ 5.05100e+00, 1.10800e+00, 3.60800e-02, -2.16800e-02], + [-5.56100e-01, 7.88000e-02, 9.53200e-02, 2.66200e-03], + [-3.12600e-01, -1.76500e-01, -3.24100e-03, 1.52700e-02], + [-7.26500e-02, -6.45700e-02, -3.64500e-02, -9.95800e-04], + [ 2.42600e-03, 1.89600e-02, -1.04200e-02, -6.89000e-03]]) +# Reaction index: Chemkin #127; RMG #9346 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), C2H5(127); C8H12O(1334), C6H7O(1325); + +# Reaction 127 +chebyshev_reaction('C8H12O(1334) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.01700e+01, -4.43000e-01, -1.90000e-01, 1.32400e-02], + [ 1.42600e+01, 1.89800e+00, -6.46600e-02, -3.22400e-02], + [-8.42500e-01, 4.28300e-01, 9.51400e-02, -1.44900e-02], + [-5.13500e-01, -9.51000e-02, 3.96700e-02, 3.03900e-03], + [-1.58000e-01, -7.55400e-02, 6.46100e-04, -1.21200e-03], + [-4.05700e-02, 7.07500e-03, 1.35300e-03, -1.69400e-04]]) +# Reaction index: Chemkin #128; RMG #9604 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C2H5(127); C8H12O(1300), C6H7O(1325); + +# Reaction 128 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.10700e-01, 1.05000e+00, -9.82800e-02, 1.09000e-02], + [ 3.77900e+00, 1.09700e+00, 4.71700e-02, -2.30900e-02], + [-4.78100e-01, 3.79600e-02, 9.39400e-02, 5.60100e-03], + [-2.92900e-01, -1.79000e-01, -1.23500e-02, 1.49600e-02], + [-6.81100e-02, -5.00300e-02, -3.68300e-02, -3.20800e-03], + [ 4.06700e-04, 2.52900e-02, -6.29000e-03, -7.02800e-03]]) +# Reaction index: Chemkin #129; RMG #10046 +# PDep reaction: PDepNetwork #92 +# Flux pairs: C6H7O(1785), C6H7O(1325); + +# Reaction 129 +chebyshev_reaction('C6H7O(1785) (+ M) <=> C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.43900e+00, 2.02300e+00, -6.55600e-02, -1.22800e-02], + [ 1.24500e+00, 2.82300e-01, -3.38400e-03, 1.05000e-02], + [-3.38700e-01, 1.71300e-01, -3.64900e-02, -2.41700e-03], + [-1.70800e-01, 1.24900e-01, -2.62600e-02, -3.13400e-03], + [-1.30000e-01, 8.43700e-02, -1.34400e-02, -3.25900e-03], + [-7.93700e-02, 4.94800e-02, -4.07900e-03, -3.11800e-03]]) +# Reaction index: Chemkin #130; RMG #700 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), C3H6OOH1-3(195); + +# Reaction 130 +reaction('NC3H7O2(178) <=> C3H6OOH1-3(195)', [3.566000e+06, 1.6, 21.0]) +# Reaction index: Chemkin #131; RMG #10728 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), 2BF(1); + +# Reaction 131 +chebyshev_reaction('C8H12O(1732) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.00300e+00, 2.01700e+00, -3.25900e-01, 2.33200e-02], + [-1.87700e+00, 1.63200e+00, 8.66400e-02, -6.56700e-02], + [-1.26600e+00, 2.24200e-01, 1.14100e-01, -8.11300e-04], + [-5.28300e-01, -9.85600e-02, 2.07000e-02, 7.44900e-03], + [-8.02500e-02, -2.80400e-02, -7.32700e-03, 1.45200e-03], + [ 4.54400e-02, 3.43000e-02, 3.23900e-04, -1.29700e-04]]) +# Reaction index: Chemkin #132; RMG #10732 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1326); + +# Reaction 132 +chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.41300e+00, 3.38200e-01, -2.97600e-01, 1.00200e-02], + [ 4.21800e-01, 1.70100e+00, 1.61800e-01, -5.89200e-02], + [-5.52100e-01, 6.56200e-02, 1.12100e-01, 1.25300e-02], + [-3.56000e-01, -1.64500e-01, -6.77800e-04, 1.30300e-02], + [-8.45400e-02, -3.08800e-02, -1.51300e-02, 5.03200e-03], + [ 3.74600e-03, 2.80000e-02, -2.25700e-03, 1.77900e-04]]) +# Reaction index: Chemkin #133; RMG #10570 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1334); + +# Reaction 133 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1334) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.82800e+00, 2.76300e+00, -1.46300e-01, 1.31800e-02], + [-1.43900e+00, 9.28600e-01, -4.89700e-02, -3.89700e-02], + [-5.86600e-01, 2.63800e-01, 8.51700e-02, -2.36500e-02], + [-2.00300e-01, -1.92300e-02, 5.94000e-02, 1.08400e-02], + [-7.45400e-02, -3.32200e-02, 6.12800e-03, 1.45900e-02], + [-4.83600e-02, 5.84300e-03, -8.78500e-03, 2.48000e-03]]) +# Reaction index: Chemkin #134; RMG #10729 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1300); + +# Reaction 134 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.75200e+00, 2.88300e+00, -1.43400e-01, 1.10200e-02], + [ 3.25000e-01, 1.00400e+00, -9.43000e-03, -4.40100e-02], + [-2.03200e-01, 1.91000e-01, 1.05400e-01, -1.24600e-02], + [-2.14800e-01, -9.11700e-02, 4.09800e-02, 2.18300e-02], + [-6.20800e-02, -5.52400e-02, -1.62700e-02, 1.29200e-02], + [ 9.16700e-03, 7.97700e-03, -1.49800e-02, -3.55200e-03]]) +# Reaction index: Chemkin #135; RMG #6218 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), C8H12O(1331); + +# Reaction 135 +chebyshev_reaction('2BF(1) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.78500e+01, 2.23000e+00, -2.21500e-01, -2.57500e-02], + [ 3.19300e+01, 1.10400e+00, 3.18200e-02, 2.72400e-03], + [-7.40800e-01, 4.13600e-01, 1.33700e-02, -4.81000e-03], + [-3.04700e-01, 1.02200e-01, 3.81300e-02, -1.15900e-02], + [-5.04200e-02, -3.47800e-02, 2.64200e-02, -1.51400e-03], + [ 2.51800e-02, -4.97900e-02, 8.34300e-03, 5.08300e-03]]) +# Reaction index: Chemkin #136; RMG #9054 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), C8H12O(1331); C5H5O(1326), C8H12O(1331); + +# Reaction 136 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.10000e+00, 1.26400e+00, -2.72200e-01, -3.87600e-02], + [ 9.65100e+00, 8.85300e-01, 2.86000e-01, 1.36800e-02], + [-4.58700e-01, -7.65500e-02, 2.30700e-02, 3.17200e-02], + [-1.66600e-01, -8.97400e-02, -3.67200e-02, -2.28500e-03], + [-1.68900e-03, -1.12400e-02, -1.46000e-02, -8.49700e-03], + [ 2.40300e-02, 1.23900e-02, 2.59300e-03, -2.06500e-03]]) +# Reaction index: Chemkin #137; RMG #9352 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), C8H12O(1331); + +# Reaction 137 +chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.78300e+01, 2.02700e+00, -4.09000e-01, -2.30600e-02], + [ 1.84600e+01, 1.77400e+00, 2.29100e-01, -2.30100e-02], + [-7.72400e-01, 1.99700e-01, 8.78500e-02, 5.00900e-03], + [-3.33600e-01, -1.01800e-01, 2.44400e-02, 3.10300e-03], + [-6.72300e-02, -5.52700e-02, -1.20200e-03, 6.80600e-03], + [-1.53100e-02, 8.81600e-03, -6.69400e-03, 3.23400e-03]]) +# Reaction index: Chemkin #138; RMG #9610 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1331); + +# Reaction 138 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.09600e+00, 3.29100e+00, -2.64900e-01, -3.90000e-02], + [ 8.23700e+00, 8.66600e-01, 2.83900e-01, 1.57500e-02], + [-3.65200e-01, -9.19100e-02, 1.64800e-02, 3.08100e-02], + [-1.48400e-01, -8.66800e-02, -3.76200e-02, -3.63300e-03], + [-2.38300e-03, -5.43900e-03, -1.23900e-02, -8.46900e-03], + [ 2.14100e-02, 1.32500e-02, 3.74000e-03, -1.47800e-03]]) +# Reaction index: Chemkin #139; RMG #10430 +# PDep reaction: PDepNetwork #95 +# Flux pairs: C5H5O3(1620), O2(16); C5H5O3(1620), C5H5O(1326); + +# Reaction 139 +chebyshev_reaction('C5H5O3(1620) (+ M) <=> O2(16) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.40600e+00, 1.94700e+00, -3.11400e-02, -1.24800e-02], + [ 4.67200e-01, 5.85300e-02, 3.34600e-02, 1.23800e-02], + [-2.07300e-01, -5.60100e-03, -3.02000e-03, -7.87700e-04], + [-9.47900e-02, -2.46200e-03, -1.15700e-03, -1.78000e-04], + [-6.12300e-03, -1.87600e-03, -9.97300e-04, -3.56600e-04], + [ 2.47700e-02, -4.55000e-04, -4.16200e-04, -3.24400e-04]]) +# Reaction index: Chemkin #140; RMG #10439 +# PDep reaction: PDepNetwork #95 +# Flux pairs: C5H5O3(1620), C5H5O3(1619); + +# Reaction 140 +chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.85800e+01, 3.97200e+00, -1.95700e-02, -1.07500e-02], + [ 2.24700e+01, -9.60600e-03, -6.54100e-03, -3.52000e-03], + [-1.47600e+00, 1.48300e-03, 1.00900e-03, 5.42000e-04], + [-5.34600e-01, 7.67100e-03, 5.18800e-03, 2.75300e-03], + [-2.66200e-01, 7.07900e-03, 4.77500e-03, 2.52000e-03], + [-5.78700e-02, 2.22400e-03, 1.48700e-03, 7.69600e-04]]) +# Reaction index: Chemkin #141; RMG #10441 +# PDep reaction: PDepNetwork #95 +# Flux pairs: C5H5O3(1620), C5H5O3(1621); + +# Reaction 141 +chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.10500e+01, 3.99700e+00, -2.38500e-03, -1.33900e-03], + [ 2.31600e+01, -3.08500e-03, -2.14700e-03, -1.20600e-03], + [-1.39400e+00, -3.28000e-04, -2.26800e-04, -1.25700e-04], + [-2.23100e-01, 5.38100e-04, 3.72800e-04, 2.07600e-04], + [-2.16600e-01, 3.28600e-04, 2.27900e-04, 1.27100e-04], + [-1.03300e-01, -5.40400e-05, -3.79000e-05, -2.15900e-05]]) +# Reaction index: Chemkin #142; RMG #10392 +# PDep reaction: PDepNetwork #89 +# Flux pairs: C5H5O3(1621), C5H5O3(1619); + +# Reaction 142 +chebyshev_reaction('C5H5O3(1621) (+ M) <=> C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.65100e+01, 3.97700e+00, -1.58000e-02, -8.71800e-03], + [ 2.69100e+01, -6.06900e-03, -4.15800e-03, -2.26600e-03], + [-1.48100e+00, 6.30000e-04, 4.24300e-04, 2.23100e-04], + [-4.58900e-01, 5.29800e-03, 3.59900e-03, 1.92800e-03], + [-3.94800e-01, 5.25600e-03, 3.57000e-03, 1.91000e-03], + [-2.37400e-01, 1.54900e-03, 1.04700e-03, 5.54700e-04]]) +# Reaction index: Chemkin #143; RMG #7122 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 143 +reaction('O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1422)', [4.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #144; RMG #7129 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 144 +reaction('2BF_radical_3(8) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 1.173]) +# Reaction index: Chemkin #145; RMG #7185 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 145 +reaction('O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(1422)', [4.000000e+10, -0.0, 3.266]) +# Reaction index: Chemkin #146; RMG #7514 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1422); + +# Reaction 146 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.63900e+00, 4.14800e-01, 2.61600e-01, -2.29700e-02], + [ 1.23100e+01, 4.84700e-01, -3.38800e-01, 7.70100e-02], + [-1.44600e-01, 2.78100e-01, -1.26600e-01, 1.44900e-03], + [-2.54000e-01, 2.53500e-01, -4.42100e-02, -3.17100e-02], + [-1.12700e-01, 9.27600e-02, 2.03600e-02, -2.96100e-02], + [-2.56700e-02, 1.45600e-02, 2.99800e-02, -1.48900e-02]]) +# Reaction index: Chemkin #147; RMG #7547 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1422); + +# Reaction 147 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.12000e+00, 3.23600e-01, -7.99000e-02, 2.09800e-03], + [ 1.42900e+01, 5.59100e-01, -1.26500e-01, -2.12500e-03], + [-2.01900e-01, 3.56400e-01, -5.50900e-02, -1.28400e-02], + [-1.47000e-01, 1.58900e-01, 2.90000e-03, -1.56700e-02], + [-6.50200e-02, 4.19300e-02, 2.27900e-02, -9.25000e-03], + [-2.47700e-02, 2.99700e-03, 1.60100e-02, -1.29700e-03]]) +# Reaction index: Chemkin #148; RMG #7971 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1422); + +# Reaction 148 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.12400e+00, -6.27900e-01, -1.79700e-01, 6.82700e-03], + [ 1.44700e+01, 1.08800e+00, -2.22600e-01, -6.66300e-04], + [ 2.05500e-01, 6.45400e-01, -1.99500e-03, -5.34100e-02], + [-2.31100e-01, 2.98200e-01, 7.62600e-02, -1.42800e-02], + [-1.40800e-01, 4.46000e-02, 5.38300e-02, 2.84000e-03], + [-4.46700e-02, -2.54100e-02, 5.93800e-03, 2.96100e-03]]) +# Reaction index: Chemkin #149; RMG #8112 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1422); + +# Reaction 149 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.13600e+01, 2.78600e-02, -5.94700e-02, -3.00300e-02], + [ 1.57200e+01, 9.08100e-01, -1.45600e-01, 3.07400e-02], + [ 4.73600e-01, 3.92800e-01, -8.78500e-02, 8.44700e-04], + [-6.07200e-02, 2.10900e-01, 1.07600e-02, -3.18400e-02], + [-1.36600e-01, 8.62800e-02, 5.57900e-02, -2.29600e-02], + [-8.20200e-02, 4.89900e-03, 3.38100e-02, -6.10700e-04]]) +# Reaction index: Chemkin #150; RMG #8536 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1422); + +# Reaction 150 +chebyshev_reaction('C8H11O(10) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42900e+00, 3.04100e-01, 4.45500e-02, -5.01200e-02], + [ 8.07500e+00, 5.87700e-01, -2.24100e-01, 9.28400e-02], + [ 2.04500e-01, 4.25700e-01, -9.41600e-02, -1.74300e-02], + [-1.08900e-01, 2.05200e-01, 1.66300e-03, -3.52000e-02], + [-6.11100e-02, 4.41700e-02, 3.91300e-02, -2.80800e-02], + [-3.88300e-02, 1.28000e-04, 2.81900e-02, -5.87000e-03]]) +# Reaction index: Chemkin #151; RMG #8677 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1422); + +# Reaction 151 +chebyshev_reaction('C8H11O(12) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.04500e+00, -2.27900e-01, -1.86800e-01, -5.80400e-02], + [ 8.48900e+00, 1.15500e+00, -1.03800e-01, 3.28300e-02], + [ 4.77100e-01, 3.15800e-01, -3.22200e-02, 7.72400e-03], + [-9.11400e-02, 1.80100e-01, 2.01200e-02, -1.57500e-02], + [-1.66600e-01, 6.30000e-02, 4.41400e-02, -1.59800e-02], + [-9.02600e-02, 7.79900e-03, 1.70400e-02, -4.05700e-03]]) +# Reaction index: Chemkin #152; RMG #8815 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1422); + +# Reaction 152 +chebyshev_reaction('C8H11O(14) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.91800e+00, -8.62100e-01, -8.04200e-02, 1.19500e-02], + [ 8.21900e+00, 1.40600e+00, -2.97400e-01, -2.92800e-02], + [-4.19400e-02, 7.32000e-01, 3.09200e-02, -4.43100e-02], + [-3.65300e-01, 2.12700e-01, 8.34800e-02, -2.57200e-03], + [-1.97400e-01, 7.12200e-03, 2.58400e-02, 1.13100e-02], + [-4.49800e-02, -1.59900e-02, -5.07900e-03, 4.19100e-03]]) +# Reaction index: Chemkin #153; RMG #8972 +# PDep reaction: PDepNetwork #43 +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); + +# Reaction 153 +chebyshev_reaction('O2(16) + 2BF_radical_2(6) (+ M) <=> hydroperoxyl(17) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.46100e+00, -1.37200e+00, -9.19200e-02, -4.50500e-03], + [ 2.51200e+00, 9.51200e-01, -9.51600e-02, -1.96700e-02], + [-1.93400e-03, 3.74800e-01, 3.84900e-02, -2.15800e-02], + [-1.91000e-01, 1.28900e-02, 7.03400e-02, -1.88500e-03], + [-1.35100e-02, -5.38600e-02, 2.93600e-02, 1.19500e-02], + [ 4.31700e-02, -9.78100e-03, -1.91900e-03, 8.53900e-03]]) +# Reaction index: Chemkin #154; RMG #8981 +# PDep reaction: PDepNetwork #44 +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); + +# Reaction 154 +chebyshev_reaction('O2(16) + 2BF_radical_3(8) (+ M) <=> hydroperoxyl(17) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.89500e+00, -2.98900e-01, -1.44700e-01, -3.66300e-02], + [ 4.10600e+00, 3.53600e-01, 1.54100e-01, 2.43000e-02], + [ 1.26100e-01, -6.21200e-02, -1.12800e-02, 1.18400e-02], + [ 3.74200e-02, -1.43800e-02, -1.04500e-02, -3.96700e-03], + [ 2.50600e-02, 1.69100e-02, 7.34700e-03, 8.32400e-04], + [ 6.60400e-03, 3.32500e-03, 3.10100e-03, 1.90600e-03]]) +# Reaction index: Chemkin #155; RMG #27132 +# PDep reaction: PDepNetwork #288 +# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1422), 2BF_peroxyl_2(7); + +# Reaction 155 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1422) (+ M) <=> 2BF_peroxyl_2(7) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.09500e+00, 4.29000e-01, -6.59200e-02, -4.43400e-03], + [ 4.59100e+00, 7.36900e-01, -9.77000e-02, -1.19200e-02], + [-2.79900e-01, 4.58700e-01, -2.64400e-02, -1.53300e-02], + [-2.07600e-01, 1.91200e-01, 2.57900e-02, -1.15700e-02], + [-9.43400e-02, 3.81800e-02, 3.59200e-02, -2.80300e-03], + [-3.70200e-02, -8.98200e-03, 2.15700e-02, 3.32700e-03]]) +# Reaction index: Chemkin #156; RMG #27142 +# PDep reaction: PDepNetwork #289 +# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(1422), 2BF_peroxyl_3(9); + +# Reaction 156 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1422) (+ M) <=> 2BF_peroxyl_3(9) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.10000e+00, 1.62700e+00, -1.71200e-01, -3.67200e-02], + [ 3.89600e+00, 4.01300e-01, 1.61700e-01, 1.58000e-02], + [-1.66300e-02, -2.83700e-02, 8.86300e-03, 1.81100e-02], + [-1.53000e-02, -1.63400e-02, -8.06000e-03, -3.77200e-04], + [-6.34000e-02, 1.33200e-02, 4.71600e-03, -1.22600e-04], + [-4.44100e-02, 2.48700e-03, 2.35100e-03, 1.33500e-03]]) +# Reaction index: Chemkin #157; RMG #10576 +# PDep reaction: PDepNetwork #97 +# Flux pairs: C8H12O(1331), H_rad(19); C8H12O(1331), C8H11O(14); + +# Reaction 157 +chebyshev_reaction('C8H12O(1331) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.32200e+00, 2.24600e-02, -1.12500e-02, 3.95400e-03], + [ 4.93800e+00, 4.24400e-02, -2.09300e-02, 7.12600e-03], + [-2.41400e-02, 3.64000e-02, -1.71900e-02, 5.31600e-03], + [-3.10400e-02, 2.94200e-02, -1.30400e-02, 3.42600e-03], + [-2.52000e-02, 2.30200e-02, -9.48900e-03, 1.96800e-03], + [-1.79600e-02, 1.74700e-02, -6.64800e-03, 9.61400e-04]]) +# Reaction index: Chemkin #158; RMG #10730 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1331); + +# Reaction 158 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.61100e+00, 2.67700e+00, -3.47900e-01, -3.14300e-02], + [ 4.23600e+00, 1.50100e+00, 2.86400e-01, -1.84500e-02], + [ 4.80900e-02, -1.08100e-01, 6.69000e-02, 2.37300e-02], + [-1.80200e-01, -1.36600e-01, -2.47000e-02, 1.35400e-02], + [-7.29500e-03, -1.07800e-02, -2.15700e-02, -1.77300e-03], + [ 3.04900e-02, 2.06000e-02, -1.58700e-03, -6.17300e-03]]) +# Reaction index: Chemkin #159; RMG #10731 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C2H5(127); C8H12O(1732), C6H7O(1325); + +# Reaction 159 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.27300e+00, 4.99000e-01, -2.92600e-01, 3.14900e-03], + [ 1.36100e+00, 1.63000e+00, 1.89800e-01, -5.17700e-02], + [-3.12300e-01, -2.61600e-02, 9.87900e-02, 1.74800e-02], + [-2.86100e-01, -1.65400e-01, -1.40200e-02, 1.33100e-02], + [-6.92300e-02, -1.80800e-02, -1.80800e-02, 3.71800e-03], + [-3.49100e-04, 2.77800e-02, -1.77900e-03, -2.15300e-03]]) +# Reaction index: Chemkin #160; RMG #10733 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_2(6); + +# Reaction 160 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.45100e+00, 7.09500e-01, -2.85900e-01, -4.09500e-03], + [ 3.41200e+00, 1.47900e+00, 2.20800e-01, -4.14100e-02], + [ 1.11800e-01, -1.02100e-01, 7.70800e-02, 2.13900e-02], + [-1.38200e-01, -1.51300e-01, -2.84600e-02, 1.24100e-02], + [-2.37100e-02, -7.42100e-03, -1.96800e-02, -5.27700e-05], + [ 7.52700e-03, 2.54600e-02, 2.85700e-04, -4.75400e-03]]) +# Reaction index: Chemkin #161; RMG #10734 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_1(4); + +# Reaction 161 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.44600e+00, 6.80000e-01, -2.86300e-01, -3.07400e-03], + [ 3.11000e+00, 1.50600e+00, 2.17200e-01, -4.27600e-02], + [ 5.04300e-02, -9.62300e-02, 8.01900e-02, 2.10400e-02], + [-1.58000e-01, -1.54500e-01, -2.70500e-02, 1.25700e-02], + [-2.83400e-02, -8.66500e-03, -1.98400e-02, 4.96400e-04], + [ 6.92000e-03, 2.57600e-02, -1.48300e-04, -4.55300e-03]]) +# Reaction index: Chemkin #162; RMG #10735 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_3(8); + +# Reaction 162 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.58000e-01, 4.55300e-01, -2.90600e-01, 5.58400e-03], + [ 1.47100e+00, 1.66700e+00, 1.84100e-01, -5.35100e-02], + [-2.09500e-01, -5.30200e-03, 1.03000e-01, 1.66800e-02], + [-2.34600e-01, -1.72600e-01, -1.17100e-02, 1.34100e-02], + [-4.53100e-02, -2.36000e-02, -1.87000e-02, 4.04100e-03], + [ 1.09800e-02, 2.75400e-02, -2.79100e-03, -1.74300e-03]]) +# Reaction index: Chemkin #163; RMG #10736 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_0(2); + +# Reaction 163 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.83000e+00, 7.51600e-01, -2.84600e-01, -5.46300e-03], + [ 3.62900e+00, 1.44000e+00, 2.25300e-01, -3.95000e-02], + [ 1.34300e-01, -1.10300e-01, 7.26000e-02, 2.19000e-02], + [-1.28200e-01, -1.47400e-01, -3.05300e-02, 1.21200e-02], + [-2.25200e-02, -5.61000e-03, -1.94700e-02, -9.20100e-04], + [ 6.52600e-03, 2.51100e-02, 9.43800e-04, -5.00400e-03]]) +# Reaction index: Chemkin #164; RMG #10737 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(10); + +# Reaction 164 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.22000e+01, 1.31500e+00, -2.27600e-01, -1.68200e-02], + [ 7.70100e+00, 7.77000e-01, 1.98200e-01, -2.49900e-02], + [-3.28300e-02, -4.23500e-02, 4.73800e-02, 3.23400e-02], + [ 2.07200e-02, -1.24900e-01, -4.90400e-02, 9.93800e-04], + [-1.69800e-02, 9.99100e-03, -1.12100e-02, -9.37800e-03], + [-1.30800e-02, 2.44400e-02, 1.00900e-02, -1.44900e-03]]) +# Reaction index: Chemkin #165; RMG #10738 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(12); + +# Reaction 165 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.59500e+00, 1.70400e+00, -1.45700e-01, -4.51900e-02], + [ 7.08900e+00, 2.78000e-01, 1.20000e-01, 2.44900e-02], + [ 2.63800e-01, -6.57900e-03, 4.52700e-04, 3.18100e-03], + [-4.36600e-03, -2.43500e-02, -5.20000e-03, 8.90900e-04], + [-2.44000e-02, -9.47500e-04, -4.52500e-04, 1.55800e-03], + [-1.64600e-02, 5.68500e-03, -1.17900e-04, -1.28200e-03]]) +# Reaction index: Chemkin #166; RMG #10739 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(14); + +# Reaction 166 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.05100e+01, 1.25900e+00, -2.61900e-01, -3.37900e-02], + [ 7.83800e+00, 8.20200e-01, 2.22500e-01, -1.34600e-02], + [ 1.68000e-02, -3.52300e-02, 5.28900e-02, 3.48600e-02], + [ 3.15300e-02, -1.22400e-01, -4.69800e-02, 2.34600e-03], + [-1.55600e-02, 7.85600e-03, -1.26600e-02, -9.99500e-03], + [-1.30000e-02, 2.14900e-02, 8.16900e-03, -2.39000e-03]]) +# Reaction index: Chemkin #167; RMG #9911 +# PDep reaction: PDepNetwork #90 +# Flux pairs: C6H7O(1325), C6H7O(1786); + +# Reaction 167 +chebyshev_reaction('C6H7O(1325) (+ M) <=> C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.60400e+00, 3.78400e-01, -8.79300e-02, 3.05300e-03], + [ 6.96600e+00, 6.57400e-01, -1.36900e-01, -2.87100e-03], + [-2.47600e-01, 4.43700e-01, -6.35900e-02, -1.41700e-02], + [-2.00300e-01, 2.41200e-01, -1.03900e-02, -1.43500e-02], + [-1.14300e-01, 1.05500e-01, 1.07800e-02, -7.45900e-03], + [-5.32000e-02, 3.35500e-02, 1.27100e-02, -1.30300e-03]]) +# Reaction index: Chemkin #168; RMG #10070 +# PDep reaction: PDepNetwork #92 +# Flux pairs: C6H7O(1785), C6H7O(1786); + +# Reaction 168 +chebyshev_reaction('C6H7O(1785) (+ M) <=> C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.54100e+00, 3.62800e-01, -8.65200e-02, 3.69100e-03], + [ 7.96700e+00, 6.34100e-01, -1.36600e-01, -9.94400e-04], + [-1.36600e-01, 4.34800e-01, -6.69900e-02, -1.21900e-02], + [-1.48400e-01, 2.41800e-01, -1.42400e-02, -1.34200e-02], + [-1.44600e-01, 1.09100e-01, 8.68000e-03, -7.61200e-03], + [-9.85900e-02, 3.66500e-02, 1.22200e-02, -1.82300e-03]]) +# Reaction index: Chemkin #169; RMG #11382 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), 2BF(1); + +# Reaction 169 +chebyshev_reaction('C8H12O(1825) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.40700e+00, 9.53100e-01, -4.07400e-01, -1.29200e-02], + [ 1.26900e+01, 2.19600e+00, -1.50100e-01, -3.60900e-02], + [-1.25300e+00, 1.51100e-01, 2.92600e-01, -2.86400e-02], + [-6.92900e-01, 7.25700e-03, -1.05600e-02, 1.58500e-02], + [-1.63800e-01, -9.13700e-05, -7.15600e-03, 4.95600e-03], + [-2.51700e-02, 6.44000e-02, 2.30000e-02, -1.04900e-02]]) +# Reaction index: Chemkin #170; RMG #10128 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), C8H12O(1825); C5H5O(1326), C8H12O(1825); + +# Reaction 170 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1825) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.81500e+00, -3.29500e-01, -4.90400e-01, -2.76900e-02], + [ 8.48200e+00, 2.09300e+00, 2.44900e-01, -5.26400e-02], + [-6.38700e-01, 1.49700e-01, 1.00200e-01, 1.98700e-02], + [-4.79100e-01, -1.31500e-01, 1.71300e-02, 2.90000e-03], + [-2.32400e-01, -1.69800e-02, 1.40000e-02, 7.22100e-03], + [-9.13900e-02, 3.18200e-02, 6.00800e-03, 8.35700e-03]]) +# Reaction index: Chemkin #171; RMG #11381 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), C8H12O(1334); + +# Reaction 171 +chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1334) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.88400e+00, 1.83700e+00, -4.00600e-01, 1.55400e-02], + [ 1.32900e+01, 1.42500e+00, 2.21800e-02, -8.44900e-02], + [-8.72400e-01, 3.31400e-01, 1.24900e-01, -1.06800e-02], + [-3.38600e-01, 2.05900e-02, 6.76800e-02, 1.30600e-02], + [-1.98600e-01, 2.09900e-02, 1.81300e-02, 8.58900e-03], + [-1.34900e-01, 3.54500e-02, 3.36900e-03, 2.13400e-03]]) +# Reaction index: Chemkin #172; RMG #10158 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1825); + +# Reaction 172 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1825) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.82900e+00, 2.23300e+00, -3.41200e-01, -2.91400e-02], + [ 6.05700e+00, 1.41200e+00, 9.07700e-02, -3.62500e-02], + [-5.70100e-01, 2.73100e-01, 9.67900e-02, 1.58700e-04], + [-4.07100e-01, -5.61300e-02, 5.63900e-02, 9.51900e-03], + [-2.26200e-01, -3.80100e-02, 1.48700e-02, 1.41200e-02], + [-9.24800e-02, 1.10000e-02, -5.19800e-03, 6.56600e-03]]) +# Reaction index: Chemkin #173; RMG #10571 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1825); + +# Reaction 173 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1825) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.28000e+00, 3.45000e+00, -2.36300e-01, -3.98100e-02], + [-1.09000e+00, 4.50400e-01, 1.42800e-01, -1.64400e-02], + [-2.60600e-01, 1.10300e-02, 3.53400e-02, 2.45600e-02], + [-1.17000e-01, -4.19800e-03, 3.04000e-03, 7.18400e-03], + [-1.13600e-01, 2.77200e-02, 9.65200e-03, 1.60500e-04], + [-8.19500e-02, 1.52200e-02, 8.39900e-03, 2.21100e-03]]) +# Reaction index: Chemkin #174; RMG #11099 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 174 +reaction('2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [4.210600e+14, -0.55, 0.0]) +# Reaction index: Chemkin #175; RMG #11100 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 175 +reaction('2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #176; RMG #11105 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 176 +reaction('2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #177; RMG #11106 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 177 +reaction('2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #178; RMG #11115 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 178 +reaction('2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #179; RMG #11116 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 179 +reaction('2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1)', [3.941700e+12, -0.039, 0.0]) +# Reaction index: Chemkin #180; RMG #11121 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 180 +reaction('2BF_radical_3(8) + C8H11O(10) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #181; RMG #11122 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 181 +reaction('2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #182; RMG #11127 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 182 +reaction('2BF_radical_3(8) + C8H11O(12) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #183; RMG #11128 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 183 +reaction('2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #184; RMG #11133 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 184 +reaction('2BF_radical_3(8) + C8H11O(14) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #185; RMG #11134 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 185 +reaction('2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #186; RMG #661 +# Library reaction: CurranPentane +# Flux pairs: NC3H7(175), C3H6(177); O2(16), hydroperoxyl(17); + +# Reaction 186 +reaction('O2(16) + NC3H7(175) <=> hydroperoxyl(17) + C3H6(177)', [3.000000e-19, 0.0, 3.0]) +# Reaction index: Chemkin #187; RMG #742 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), hydroperoxyl(17); NC3H7O2(178), C3H6(177); + +# Reaction 187 +reaction('NC3H7O2(178) <=> hydroperoxyl(17) + C3H6(177)', [6.240000e+08, 1.25, 29.6]) +# Reaction index: Chemkin #188; RMG #758 +# Library reaction: CurranPentane +# Flux pairs: C3H6(177), IC3H7(176); hydroperoxyl(17), O2(16); + +# Reaction 188 +pdep_arrhenius('hydroperoxyl(17) + C3H6(177) <=> O2(16) + IC3H7(176)', + [(0.013, 'atm'), 1.020000e+07, 1.16, 10.273], + [(0.9869, 'atm'), 1.310000e+20, -2.58, 19.078], + [(9.87, 'atm'), 4.140000e+28, -4.92, 26.212], + [(98.69, 'atm'), 8.870000e+22, -3.09, 26.586]) +# Reaction index: Chemkin #189; RMG #761 +# Library reaction: CurranPentane + +# Reaction 189 +pdep_arrhenius('H_rad(19) + C3H6(177) <=> NC3H7(175)', + [(0.0013, 'atm'), 7.990000e+81, -23.161, 22.239], + [(0.04, 'atm'), 4.240000e+68, -18.427, 19.665], + [(1.0, 'atm'), 1.040000e+49, -11.5, 15.359], + [(10.0, 'atm'), 6.200000e+41, -8.892, 14.637], + options='duplicate') +# Reaction index: Chemkin #190; RMG #761 +# Library reaction: CurranPentane + +# Reaction 190 +pdep_arrhenius('H_rad(19) + C3H6(177) <=> NC3H7(175)', + [(0.0013, 'atm'), 1.850000e+26, -5.83, 3.866], + [(0.04, 'atm'), 2.820000e+30, -6.49, 5.471], + [(1.0, 'atm'), 3.780000e+28, -5.57, 5.625], + [(10.0, 'atm'), 1.460000e+25, -4.28, 5.248], + [(100.0, 'atm'), 7.240000e+26, -4.21, 6.825], + [(100.0, 'atm'), 4.220000e+27, -4.39, 9.346], + options='duplicate') +# Reaction index: Chemkin #191; RMG #763 +# Library reaction: CurranPentane + +# Reaction 191 +pdep_arrhenius('H_rad(19) + C3H6(177) <=> IC3H7(176)', + [(0.0013, 'atm'), 1.350000e+44, -10.68, 8.196], + [(0.04, 'atm'), 2.110000e+57, -14.23, 15.147], + [(1.0, 'atm'), 3.260000e+61, -14.94, 20.161], + [(10.0, 'atm'), 5.300000e+56, -13.12, 20.667], + [(100.0, 'atm'), 1.110000e+50, -10.8, 20.202], + options='duplicate') +# Reaction index: Chemkin #192; RMG #763 +# Library reaction: CurranPentane + +# Reaction 192 +pdep_arrhenius('H_rad(19) + C3H6(177) <=> IC3H7(176)', + [(0.0013, 'atm'), 2.170000e+130, -32.58, 136.14], + [(0.04, 'atm'), 2.250000e+29, -5.84, 4.242], + [(1.0, 'atm'), 1.060000e+30, -5.63, 5.613], + [(10.0, 'atm'), 6.110000e+26, -4.44, 5.182], + [(100.0, 'atm'), 2.730000e+23, -3.26, 4.597], + options='duplicate') +# Reaction index: Chemkin #193; RMG #7207 +# Template reaction: Disproportionation +# Flux pairs: NC3H7(175), C3H6(177); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 193 +reaction('NC3H7(175) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.1]) +# Reaction index: Chemkin #194; RMG #7483 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), C3H6(177); 2BF_radical_1(4), C5H5O(1326); + +# Reaction 194 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.12800e+00, 6.40900e-01, -1.49500e-01, 1.31500e-02], + [ 5.79400e+00, 8.10000e-01, -8.94600e-02, -3.30300e-02], + [-3.02400e-01, 2.89800e-01, 5.87700e-02, -3.41700e-02], + [-1.80100e-01, 8.94200e-02, 5.23000e-02, -3.86300e-03], + [-1.03000e-01, 3.77800e-02, 2.12800e-02, 6.48800e-03], + [-4.54300e-02, 5.35800e-03, 1.06800e-02, 4.79400e-03]]) +# Reaction index: Chemkin #195; RMG #7619 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C3H6(177); C8H11O(10), C5H5O(1326); + +# Reaction 195 +chebyshev_reaction('C8H11O(10) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.95200e-01, 2.56300e-01, -6.02200e-01, -4.19500e-02], + [ 6.78700e+00, 1.21200e+00, 3.47600e-01, -1.84800e-02], + [ 6.77700e-02, 2.50700e-01, 9.68000e-02, 6.61400e-03], + [-9.17300e-02, 9.27800e-02, 1.24600e-02, -1.41000e-02], + [-5.17700e-02, 1.34100e-02, 1.47400e-02, 2.43400e-03], + [-4.05900e-02, -1.46100e-02, 1.43700e-02, 1.30700e-02]]) +# Reaction index: Chemkin #196; RMG #7947 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C3H6(177); 2BF_radical_0(2), C5H5O(1326); + +# Reaction 196 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.28700e+00, 1.39400e-01, -4.35300e-01, 1.07100e-02], + [ 1.13700e+01, 1.04200e+00, 1.40600e-01, -6.33900e-02], + [-2.44000e-01, 3.10000e-01, 5.24300e-02, 3.76200e-04], + [-1.91200e-01, 1.69500e-01, 2.50300e-02, -9.81000e-03], + [-8.39100e-02, 6.57100e-02, 3.47500e-02, -3.35200e-03], + [-3.50400e-02, -6.56000e-03, 2.16000e-02, 5.24100e-03]]) +# Reaction index: Chemkin #197; RMG #8251 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), C3H6(177); 2BF_radical_2(6), C5H5O(1326); + +# Reaction 197 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.89000e+00, 2.26300e-01, -1.07600e-01, -1.99100e-02], + [ 1.21800e+01, 7.73600e-01, -2.18100e-02, 1.64500e-02], + [-2.02800e-01, 2.62400e-01, -6.13500e-02, 2.55500e-02], + [-1.98900e-01, 1.69300e-01, -2.85700e-02, -4.70100e-03], + [-1.01000e-01, 1.13300e-01, 9.46600e-03, -2.04900e-02], + [-3.93700e-02, 3.43000e-02, 1.74800e-02, -1.47700e-02]]) +# Reaction index: Chemkin #198; RMG #15446 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C3H6(177), 2BF_radical_3(8); C5H5O(1326), 2BF_radical_3(8); + +# Reaction 198 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.84800e+00, -1.24600e+00, -1.86700e-01, -1.46700e-02], + [ 1.17200e+01, 1.47000e+00, -1.49700e-01, 8.27400e-03], + [ 2.43100e-01, 5.43300e-01, -9.28800e-02, -6.51900e-03], + [ 2.10400e-02, 2.09500e-01, 4.46000e-03, -2.50400e-02], + [-3.10800e-02, 8.55000e-02, 3.78100e-02, -1.56100e-02], + [-5.95600e-02, 3.00800e-02, 2.00800e-02, -4.13400e-03]]) +# Reaction index: Chemkin #199; RMG #8654 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C3H6(177); C8H11O(12), C5H5O(1326); + +# Reaction 199 +chebyshev_reaction('C8H11O(12) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.45200e-01, -2.34600e-01, -5.60200e-01, -2.67000e-02], + [ 5.88800e+00, 1.92600e+00, 2.78900e-01, -5.69600e-02], + [ 3.45800e-01, 9.59400e-02, 1.53200e-01, 4.36100e-02], + [ 1.86300e-01, 3.67200e-02, 3.11100e-02, 3.99200e-03], + [-3.03000e-02, 6.59900e-02, 1.38400e-02, -8.58500e-03], + [-1.07500e-01, 1.12600e-03, 1.76600e-03, -3.31400e-04]]) +# Reaction index: Chemkin #200; RMG #8792 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), C5H5O(1326); + +# Reaction 200 +chebyshev_reaction('C8H11O(14) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.48300e+00, -2.19400e-01, -2.92000e-01, -1.59800e-02], + [ 4.84400e+00, 1.21800e+00, 6.42400e-02, -3.13900e-02], + [-4.06600e-01, 4.17500e-01, 2.96100e-02, 1.32300e-02], + [-2.87000e-01, 2.21500e-01, 1.58600e-02, -6.87800e-03], + [-1.52500e-01, 1.09700e-01, 2.37600e-02, -4.87800e-03], + [-7.27600e-02, 1.81100e-02, 1.66400e-02, 2.42700e-03]]) +# Reaction index: Chemkin #201; RMG #11384 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), C8H12O(1331); + +# Reaction 201 +chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.88000e+01, 2.05300e+00, -5.59100e-01, -5.27900e-02], + [ 1.86300e+01, 2.01900e+00, 4.11000e-01, -4.03200e-02], + [-3.15100e-01, -7.93300e-02, 1.01400e-01, 4.29300e-02], + [-3.41500e-01, -1.35300e-01, -1.29700e-02, 1.86300e-02], + [-1.51000e-01, 1.48200e-02, -8.26300e-03, 2.21000e-03], + [-6.42000e-02, 3.40900e-02, 4.28200e-03, -2.20700e-03]]) +# Reaction index: Chemkin #202; RMG #11385 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), C2H5(127); C8H12O(1825), C6H7O(1325); + +# Reaction 202 +chebyshev_reaction('C8H12O(1825) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.27000e+01, -2.42400e-01, -5.02400e-01, -5.24400e-03], + [ 1.58300e+01, 2.16900e+00, 2.68800e-01, -9.29500e-02], + [-6.36700e-01, 4.06500e-02, 1.48600e-01, 3.65400e-02], + [-4.39200e-01, -1.62500e-01, -2.81600e-03, 1.66400e-02], + [-2.02100e-01, 1.30700e-02, -1.31500e-03, 5.53500e-03], + [-9.27500e-02, 4.58700e-02, 7.15200e-03, 2.15800e-03]]) +# Reaction index: Chemkin #203; RMG #11387 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_2(6); + +# Reaction 203 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.76000e+01, 5.48200e-02, -4.92100e-01, -2.16500e-02], + [ 1.77900e+01, 2.02700e+00, 3.34500e-01, -6.81400e-02], + [-2.49200e-01, -7.29900e-02, 1.17800e-01, 4.19400e-02], + [-3.01700e-01, -1.51500e-01, -1.76400e-02, 1.71100e-02], + [-1.65900e-01, 1.84400e-02, -6.08900e-03, 3.71300e-03], + [-8.68400e-02, 3.96400e-02, 6.51900e-03, -5.89800e-04]]) +# Reaction index: Chemkin #204; RMG #11388 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_1(4); + +# Reaction 204 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.75700e+01, 1.26400e-02, -4.92600e-01, -1.93300e-02], + [ 1.74900e+01, 2.05900e+00, 3.27000e-01, -7.14200e-02], + [-3.10300e-01, -6.26000e-02, 1.22500e-01, 4.15300e-02], + [-3.21700e-01, -1.54700e-01, -1.58600e-02, 1.72500e-02], + [-1.70300e-01, 1.75800e-02, -5.90700e-03, 4.13500e-03], + [-8.76800e-02, 4.03400e-02, 6.32000e-03, -2.95300e-04]]) +# Reaction index: Chemkin #205; RMG #11389 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_3(8); + +# Reaction 205 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.45100e+01, -2.98500e-01, -4.96500e-01, 1.06300e-04], + [ 1.59200e+01, 2.20500e+00, 2.55000e-01, -9.68600e-02], + [-5.51700e-01, 7.85300e-02, 1.58900e-01, 3.55600e-02], + [-4.02900e-01, -1.67900e-01, -1.29600e-03, 1.70900e-02], + [-1.82800e-01, 7.63400e-03, -7.99900e-04, 5.36300e-03], + [-8.36600e-02, 4.51600e-02, 6.43200e-03, 2.84600e-03]]) +# Reaction index: Chemkin #206; RMG #11390 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_0(2); + +# Reaction 206 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.80000e+01, 1.15700e-01, -4.90200e-01, -2.47100e-02], + [ 1.79900e+01, 1.98100e+00, 3.44300e-01, -6.35000e-02], + [-2.28000e-01, -8.68200e-02, 1.11200e-01, 4.25800e-02], + [-2.91600e-01, -1.47900e-01, -2.03600e-02, 1.68200e-02], + [-1.65000e-01, 1.95400e-02, -6.37800e-03, 3.02000e-03], + [-8.73700e-02, 3.85800e-02, 6.78200e-03, -9.91300e-04]]) +# Reaction index: Chemkin #207; RMG #11391 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(10); + +# Reaction 207 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.67500e+01, 9.38000e-01, -4.03300e-01, -5.97000e-02], + [ 2.21100e+01, 1.11100e+00, 3.37000e-01, -6.81200e-03], + [-3.90900e-01, -3.46500e-02, 6.10800e-02, 4.40800e-02], + [-1.30000e-01, -1.26000e-01, -4.56700e-02, 4.64200e-03], + [-1.58700e-01, 3.03200e-02, -6.27400e-04, -5.19200e-03], + [-1.00700e-01, 3.04900e-02, 1.31300e-02, 4.99600e-04]]) +# Reaction index: Chemkin #208; RMG #11392 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(12); + +# Reaction 208 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.81700e+01, 1.53900e+00, -2.34200e-01, -7.10700e-02], + [ 2.02700e+01, 3.52300e-01, 1.61600e-01, 2.44800e-02], + [-4.69700e-01, 1.74400e-02, 2.76500e-02, 2.11000e-02], + [-1.84400e-01, -1.16700e-03, 9.87600e-04, 5.11300e-03], + [-1.39900e-01, 2.14900e-02, 6.29700e-03, 9.51900e-04], + [-8.94700e-02, 1.09000e-02, 4.17400e-03, 1.47100e-03]]) +# Reaction index: Chemkin #209; RMG #11393 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(14); + +# Reaction 209 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.50600e+01, 8.77200e-01, -4.39200e-01, -7.67400e-02], + [ 2.22500e+01, 1.15500e+00, 3.60900e-01, 3.86500e-03], + [-3.40700e-01, -2.67800e-02, 6.70900e-02, 4.67600e-02], + [-1.19000e-01, -1.22700e-01, -4.30900e-02, 6.16400e-03], + [-1.57400e-01, 2.82200e-02, -2.03000e-03, -5.76000e-03], + [-1.00700e-01, 2.73300e-02, 1.10900e-02, -4.51400e-04]]) +# Reaction index: Chemkin #210; RMG #11526 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C3H6(177); NC3H7(175), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 210 +reaction('NC3H7(175) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #211; RMG #11527 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 211 +reaction('IC3H7(176) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #212; RMG #11528 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 212 +reaction('NC3H7(175) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #213; RMG #11529 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 213 +reaction('IC3H7(176) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #214; RMG #11530 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 214 +reaction('IC3H7(176) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #215; RMG #11531 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 215 +reaction('NC3H7(175) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #216; RMG #11532 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 216 +reaction('IC3H7(176) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #217; RMG #11533 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 217 +reaction('NC3H7(175) + C8H11O(10) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #218; RMG #11534 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 218 +reaction('IC3H7(176) + C8H11O(10) <=> C3H6(177) + 2BF(1)', [2.451708e+27, -4.376, 1.453]) +# Reaction index: Chemkin #219; RMG #11535 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 219 +reaction('NC3H7(175) + C8H11O(12) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #220; RMG #11536 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 220 +reaction('IC3H7(176) + C8H11O(12) <=> C3H6(177) + 2BF(1)', [2.451708e+27, -4.376, 1.441]) +# Reaction index: Chemkin #221; RMG #11537 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 221 +reaction('NC3H7(175) + C8H11O(14) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #222; RMG #11538 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 222 +reaction('IC3H7(176) + C8H11O(14) <=> C3H6(177) + 2BF(1)', [2.451708e+27, -4.376, 1.483]) +# Reaction index: Chemkin #223; RMG #315 +# Library reaction: CurranPentane +# Flux pairs: H_rad(19), C2H5(127); C2H4(103), C2H5(127); + +# Reaction 223 +falloff_reaction('H_rad(19) + C2H4(103) (+ M) <=> C2H5(127) (+ M)', + kf=[9.569000e+08, 1.463, 1.355], + kf0=[1.419000e+39, -6.642, 5.769], + efficiencies='CO(108):1.5 H2(23):2.0 H2O(27):6.0 P1_44(41):2.0', + falloff=Troe(A=-0.569, T3=299.0, T1=-9150.0, T2=152.0)) +# Reaction index: Chemkin #224; RMG #336 +# Library reaction: CurranPentane +# Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); + +# Reaction 224 +pdep_arrhenius('O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103)', + [(0.04, 'atm'), 2.094000e+09, 0.49, -0.391], + [(1.0, 'atm'), 1.843000e+07, 1.13, -0.721], + [(10.0, 'atm'), 7.561000e+14, -1.01, 4.749]) +# Reaction index: Chemkin #225; RMG #337 +# Library reaction: CurranPentane +# Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); + +# Reaction 225 +reaction('O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103)', [6.609000e+00, 3.51, 14.16]) +# Reaction index: Chemkin #226; RMG #762 +# Library reaction: CurranPentane + +# Reaction 226 +pdep_arrhenius('H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103)', + [(0.0013, 'atm'), 1.540000e+09, 1.35, 2.542], + [(0.04, 'atm'), 7.880000e+10, 0.87, 3.6], + [(1.0, 'atm'), 2.670000e+12, 0.47, 5.431], + [(10.0, 'atm'), 9.250000e+22, -2.6, 12.898], + [(100.0, 'atm'), 1.320000e+23, -2.42, 16.5], + options='duplicate') +# Reaction index: Chemkin #227; RMG #762 +# Library reaction: CurranPentane + +# Reaction 227 +pdep_arrhenius('H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103)', + [(10.0, 'atm'), 1.240000e+05, 2.52, 3.679], + [(100.0, 'atm'), 2.510000e+03, 2.91, 3.981], + options='duplicate') +# Reaction index: Chemkin #228; RMG #764 +# Library reaction: CurranPentane + +# Reaction 228 +pdep_arrhenius('R1_44(40) + C2H4(103) <=> NC3H7(175)', + [(0.0013, 'atm'), 8.670000e+48, -12.54, 18.206], + [(0.04, 'atm'), 1.060000e+49, -12.04, 20.001], + [(1.0, 'atm'), 7.670000e+47, -11.17, 22.366], + [(10.0, 'atm'), 1.810000e+45, -10.03, 23.769], + [(100.0, 'atm'), 2.040000e+40, -8.25, 24.214], + options='duplicate') +# Reaction index: Chemkin #229; RMG #764 +# Library reaction: CurranPentane + +# Reaction 229 +pdep_arrhenius('R1_44(40) + C2H4(103) <=> NC3H7(175)', + [(0.0013, 'atm'), 1.120000e+43, -11.3, 13.08], + [(0.04, 'atm'), 7.280000e+39, -9.88, 13.164], + [(1.0, 'atm'), 2.600000e+33, -7.46, 12.416], + [(10.0, 'atm'), 3.850000e+27, -5.38, 11.455], + [(100.0, 'atm'), 1.660000e+21, -3.17, 10.241], + options='duplicate') +# Reaction index: Chemkin #230; RMG #7451 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1325); + +# Reaction 230 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.52000e-01, 5.70100e-01, -1.80100e-01, 3.14000e-02], + [ 9.77400e+00, 5.54500e-01, -6.58100e-02, -3.45400e-02], + [-2.54000e-01, 3.27300e-01, 1.83900e-04, -3.14100e-02], + [-2.03200e-01, 1.72400e-01, 2.14300e-02, -1.76400e-02], + [-9.97900e-02, 5.46800e-02, 2.90000e-02, -5.72000e-03], + [-3.73300e-02, 5.52600e-04, 2.16800e-02, 1.90400e-03]]) +# Reaction index: Chemkin #231; RMG #8086 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), C2H4(103); 2BF_radical_1(4), C6H7O(1325); + +# Reaction 231 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.56500e+00, 3.55000e-01, -5.30900e-01, -1.15000e-02], + [ 1.43700e+01, 9.96700e-01, 1.86100e-01, -8.82900e-02], + [ 4.62200e-01, 2.43800e-01, 1.09800e-01, 9.36200e-03], + [-4.22100e-02, 1.44800e-01, 4.67100e-02, 3.78900e-03], + [-1.40000e-01, 5.43500e-02, 3.36300e-02, 7.33100e-03], + [-8.93800e-02, -1.18600e-02, 1.46400e-02, 1.11600e-02]]) +# Reaction index: Chemkin #232; RMG #8226 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), C2H4(103); 2BF_radical_2(6), C6H7O(1325); + +# Reaction 232 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.87900e+00, -3.32600e-01, -2.55600e-01, 1.31700e-02], + [ 1.36700e+01, 9.74000e-01, -4.57000e-02, -9.02000e-03], + [ 3.65800e-01, 4.79300e-01, -4.57800e-02, -3.29200e-02], + [-1.54000e-01, 2.57200e-01, 1.74400e-02, -1.74900e-02], + [-1.50500e-01, 8.55700e-02, 3.44400e-02, -1.14800e-02], + [-7.04500e-02, 9.23000e-04, 2.73300e-02, -4.27400e-03]]) +# Reaction index: Chemkin #233; RMG #8389 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), C2H4(103); 2BF_radical_3(8), C6H7O(1325); + +# Reaction 233 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.58000e+01, -1.70200e+00, -3.49400e-01, 1.25000e-02], + [ 1.98000e+01, 1.69900e+00, -1.83500e-01, -2.72700e-02], + [ 5.18000e-01, 7.52100e-01, -2.85000e-02, -5.48300e-02], + [-2.57500e-03, 2.49100e-01, 6.64700e-02, -2.30400e-02], + [-8.43400e-02, 3.49100e-02, 4.83100e-02, -1.74700e-03], + [-9.32800e-02, -2.50600e-03, 1.67200e-02, 2.84800e-03]]) +# Reaction index: Chemkin #234; RMG #8487 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C2H4(103); C8H11O(10), C6H7O(1325); + +# Reaction 234 +chebyshev_reaction('C8H11O(10) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.26200e+00, 5.40700e-01, -4.65000e-01, -2.28800e-02], + [ 5.32200e+00, 7.34200e-01, 1.50300e-01, -3.50500e-02], + [ 4.75400e-02, 3.01400e-01, 7.71700e-02, -1.43900e-02], + [-1.21500e-01, 1.30500e-01, 3.68600e-02, -6.66000e-03], + [-7.98100e-02, 1.34100e-02, 1.87100e-02, 3.29500e-03], + [-5.30000e-02, -1.30100e-02, 1.05400e-02, 6.52200e-03]]) +# Reaction index: Chemkin #235; RMG #8627 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C2H4(103); C8H11O(12), C6H7O(1325); + +# Reaction 235 +chebyshev_reaction('C8H11O(12) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.24200e+00, -9.60200e-02, -6.24800e-01, -4.20200e-02], + [ 6.10000e+00, 1.33700e+00, 2.08400e-01, -6.18900e-02], + [ 2.60700e-01, 2.25200e-01, 1.17400e-01, -3.82300e-04], + [-7.33900e-02, 1.07100e-01, 3.11100e-02, 1.65100e-05], + [-1.76900e-01, 4.73000e-02, 2.30200e-02, 2.40000e-03], + [-1.19000e-01, 1.80400e-04, 1.83300e-02, 7.71400e-03]]) +# Reaction index: Chemkin #236; RMG #8765 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C2H4(103); C8H11O(14), C6H7O(1325); + +# Reaction 236 +chebyshev_reaction('C8H11O(14) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.00000e+00, -3.15200e-01, -4.43600e-01, -1.67900e-02], + [ 9.64100e+00, 1.27400e+00, -3.01800e-03, -4.17600e-02], + [ 5.39400e-02, 5.40600e-01, 1.47200e-01, -4.07800e-02], + [-2.06600e-01, 2.15600e-01, 7.03100e-02, 1.95900e-03], + [-1.68200e-01, 1.52700e-02, 3.06900e-02, 1.13000e-02], + [-8.91500e-02, -3.51500e-02, 8.86300e-03, 9.00100e-03]]) +# Reaction index: Chemkin #237; RMG #11666 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C2H4(103); C2H5(127), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 237 +reaction('C2H5(127) + 2BF_radical_2(6) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) +# Reaction index: Chemkin #238; RMG #11667 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 238 +reaction('C2H5(127) + 2BF_radical_1(4) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) +# Reaction index: Chemkin #239; RMG #11668 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 239 +reaction('C2H5(127) + 2BF_radical_3(8) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.216]) +# Reaction index: Chemkin #240; RMG #11669 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 240 +reaction('C2H5(127) + 2BF_radical_0(2) <=> C2H4(103) + 2BF(1)', [6.870000e+13, -0.35, 0.0]) +# Reaction index: Chemkin #241; RMG #11670 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 241 +reaction('C2H5(127) + C8H11O(10) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) +# Reaction index: Chemkin #242; RMG #11671 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 242 +reaction('C2H5(127) + C8H11O(12) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) +# Reaction index: Chemkin #243; RMG #11672 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 243 +reaction('C2H5(127) + C8H11O(14) <=> C2H4(103) + 2BF(1)', [1.003380e+09, 1.277, 0.0]) +# Reaction index: Chemkin #244; RMG #12139 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), 2BF(1); + +# Reaction 244 +chebyshev_reaction('C8H12O(1354) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.08500e+00, 1.94700e+00, -2.22900e-01, 5.08900e-02], + [ 6.69600e+00, 1.38400e+00, -2.46400e-01, -1.31500e-01], + [-1.28200e+00, 3.36800e-01, 2.57100e-01, -2.47400e-02], + [-6.20700e-01, -8.75400e-03, 4.71100e-02, 6.30000e-02], + [-7.79600e-02, -6.63900e-02, -1.80400e-02, -8.43200e-03], + [ 3.36000e-02, 5.68900e-02, 6.26500e-04, -1.32700e-02]]) +# Reaction index: Chemkin #245; RMG #12144 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1326); + +# Reaction 245 +chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.87700e+00, 2.22200e-01, -2.87400e-01, 5.43900e-02], + [ 9.14800e+00, 1.59000e+00, -5.23300e-03, -1.71900e-01], + [-7.62600e-01, 2.46300e-01, 2.39400e-01, 5.81600e-02], + [-4.88900e-01, -1.88200e-01, -2.09500e-04, 3.60600e-02], + [-1.31900e-01, -2.88100e-02, -2.81600e-02, -1.36000e-02], + [-1.13000e-02, 5.57800e-02, 1.33100e-02, 4.07700e-03]]) +# Reaction index: Chemkin #246; RMG #12140 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C8H12O(1334); + +# Reaction 246 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1334) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.67900e+00, 2.22900e+00, -3.73000e-01, -2.37400e-02], + [ 7.68200e+00, 1.36200e+00, 9.58400e-02, -4.79900e-02], + [-8.80400e-01, 2.49100e-01, 1.08700e-01, 1.38300e-03], + [-2.98400e-01, -3.38400e-02, 5.34200e-02, 1.40300e-02], + [-9.80800e-02, -4.30800e-03, 1.38300e-02, 1.19700e-02], + [-6.38100e-02, 2.59600e-02, 9.57200e-04, 3.94100e-03]]) +# Reaction index: Chemkin #247; RMG #9544 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1354); + +# Reaction 247 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1354) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.67900e+00, 2.83400e+00, -4.60100e-02, 5.48800e-02], + [ 6.16600e+00, 6.98100e-01, -2.82600e-01, -1.30200e-01], + [-3.50400e-01, 4.81500e-01, 1.96900e-01, -1.74600e-02], + [-3.79300e-01, -4.21800e-02, 1.10900e-01, 6.53000e-02], + [-1.34900e-01, -1.10200e-01, -3.34600e-02, 5.79800e-03], + [-1.96000e-02, 8.56100e-03, -2.21200e-02, -1.24700e-02]]) +# Reaction index: Chemkin #248; RMG #10830 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1354); + +# Reaction 248 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1354) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.06700e+00, 3.48100e+00, -2.25300e-01, -3.96700e-02], + [-3.92200e-01, 4.59300e-01, 1.52000e-01, -1.17500e-02], + [-1.57400e-01, -2.70500e-03, 3.03200e-02, 2.54800e-02], + [-6.66000e-02, -1.41100e-02, -2.66900e-03, 5.53900e-03], + [-1.81200e-02, 2.31700e-02, 7.38700e-03, -6.45500e-04], + [-1.36900e-02, 1.28100e-02, 7.43500e-03, 2.08600e-03]]) +# Reaction index: Chemkin #249; RMG #12072 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C8H12O(1825); + +# Reaction 249 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1825) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.11100e+00, 2.54000e+00, -1.12700e-01, -1.82800e-02], + [-2.08400e+00, 9.57100e-01, -6.55700e-02, 5.96100e-04], + [-3.06800e-01, 3.78700e-01, 9.37000e-03, -2.56600e-02], + [-2.28600e-01, 5.73100e-02, 6.34400e-02, -7.29500e-03], + [-1.48500e-01, -1.33000e-02, 4.05800e-02, 9.65100e-03], + [-4.29800e-02, -5.18000e-03, 6.35600e-03, 8.37100e-03]]) +# Reaction index: Chemkin #250; RMG #698 +# Library reaction: CurranPentane +# Flux pairs: O2(16), IC3H7O2(180); IC3H7(176), IC3H7O2(180); + +# Reaction 250 +pdep_arrhenius('O2(16) + IC3H7(176) <=> IC3H7O2(180)', + [(0.01, 'atm'), 7.330000e+05, 1.33, -6.346], + [(0.1, 'atm'), 2.240000e+11, -0.105, -3.698], + [(1.0, 'atm'), 1.540000e+18, -2.02, -0.499], + [(10.0, 'atm'), 6.740000e+27, -4.85, 3.78], + [(100.0, 'atm'), 1.670000e+29, -5.15, 5.036]) +# Reaction index: Chemkin #251; RMG #755 +# Library reaction: CurranPentane +# Flux pairs: IC3H7O2(180), hydroperoxyl(17); IC3H7O2(180), C3H6(177); + +# Reaction 251 +reaction('IC3H7O2(180) <=> hydroperoxyl(17) + C3H6(177)', [1.224000e+09, 1.28, 30.0]) +# Reaction index: Chemkin #252; RMG #12142 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C8H12O(1331); + +# Reaction 252 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.70600e+01, 2.41900e+00, -4.49600e-01, -3.54900e-02], + [ 1.30300e+01, 1.71500e+00, 3.35600e-01, -5.62500e-02], + [-3.34700e-01, -8.84800e-02, 1.10000e-01, 6.45900e-02], + [-3.31100e-01, -1.50600e-01, -3.64600e-02, 7.56900e-03], + [-5.32400e-02, 1.33500e-02, -1.13400e-02, -1.93500e-03], + [ 1.20100e-02, 3.37000e-02, 8.17700e-03, -4.90800e-04]]) +# Reaction index: Chemkin #253; RMG #12143 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C2H5(127); C8H12O(1354), C6H7O(1325); + +# Reaction 253 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.10900e+01, 3.20300e-01, -3.24300e-01, 3.75200e-02], + [ 1.01300e+01, 1.65600e+00, 9.97800e-02, -1.53900e-01], + [-5.89500e-01, 1.01800e-01, 2.08400e-01, 7.73000e-02], + [-4.33400e-01, -2.00400e-01, -2.99900e-02, 1.76600e-02], + [-1.14700e-01, -1.46500e-03, -1.97500e-02, -8.60000e-03], + [-1.65600e-02, 5.19200e-02, 1.49300e-02, 5.92400e-03]]) +# Reaction index: Chemkin #254; RMG #12145 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_2(6); + +# Reaction 254 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.58800e+01, 4.79900e-01, -3.61500e-01, 8.61700e-03], + [ 1.21800e+01, 1.63700e+00, 2.22400e-01, -1.07600e-01], + [-2.47600e-01, -4.32000e-02, 1.49600e-01, 7.68700e-02], + [-2.96800e-01, -1.78900e-01, -4.82700e-02, 4.83300e-03], + [-6.98800e-02, 1.65900e-02, -1.11900e-02, -3.14600e-03], + [-1.02100e-02, 4.12500e-02, 1.23600e-02, 2.61700e-03]]) +# Reaction index: Chemkin #255; RMG #12146 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_1(4); + +# Reaction 255 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.58700e+01, 4.56200e-01, -3.56100e-01, 1.30700e-02], + [ 1.18800e+01, 1.65000e+00, 2.07100e-01, -1.14700e-01], + [-3.00900e-01, -2.79600e-02, 1.58700e-01, 7.84000e-02], + [-3.17200e-01, -1.84000e-01, -4.74100e-02, 5.76900e-03], + [-7.49900e-02, 1.49500e-02, -1.22500e-02, -3.65800e-03], + [-1.09500e-02, 4.25900e-02, 1.26500e-02, 3.15500e-03]]) +# Reaction index: Chemkin #256; RMG #12147 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_3(8); + +# Reaction 256 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.29100e+01, 2.99400e-01, -3.07300e-01, 4.44800e-02], + [ 1.02100e+01, 1.65300e+00, 7.07000e-02, -1.60500e-01], + [-4.79600e-01, 1.44600e-01, 2.21800e-01, 7.45600e-02], + [-3.89200e-01, -2.07800e-01, -2.43400e-02, 2.29500e-02], + [-9.66400e-02, -1.10200e-02, -2.42300e-02, -1.09100e-02], + [-6.67000e-03, 5.32400e-02, 1.45300e-02, 5.87400e-03]]) +# Reaction index: Chemkin #257; RMG #12148 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_0(2); + +# Reaction 257 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62700e+01, 5.15700e-01, -3.67400e-01, 2.57900e-03], + [ 1.24000e+01, 1.61700e+00, 2.42100e-01, -9.75300e-02], + [-2.36200e-01, -6.31400e-02, 1.37300e-01, 7.45200e-02], + [-2.86200e-01, -1.72500e-01, -4.95600e-02, 3.74400e-03], + [-6.79800e-02, 1.87600e-02, -9.92700e-03, -2.70500e-03], + [-1.08600e-02, 3.94500e-02, 1.20400e-02, 1.89900e-03]]) +# Reaction index: Chemkin #258; RMG #12149 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(10); + +# Reaction 258 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.47100e+01, 1.08800e+00, -3.45200e-01, -5.03500e-02], + [ 1.64100e+01, 1.01500e+00, 3.10500e-01, -4.76700e-03], + [-4.59800e-01, -6.60100e-02, 4.75000e-02, 4.53200e-02], + [-1.19100e-01, -1.28700e-01, -5.31700e-02, -2.20800e-03], + [-5.31200e-02, 2.97500e-02, -3.48800e-04, -6.05600e-03], + [-2.42900e-02, 2.93500e-02, 1.42700e-02, 1.56900e-03]]) +# Reaction index: Chemkin #259; RMG #12150 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(12); + +# Reaction 259 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.55500e+01, 2.00000e+00, -1.37200e-05, -4.71100e-06], + [ 1.46200e+01, 1.80100e-05, 8.64400e-06, 1.55700e-06], + [-2.86000e-01, 5.34000e-07, 1.59200e-06, 1.40100e-06], + [-6.72700e-02, 1.87600e-07, -1.52000e-07, 3.58800e-07], + [-1.56300e-02, 1.27600e-06, -8.77100e-08, -1.82400e-07], + [-5.07800e-03, 9.33600e-07, 1.33700e-07, -5.42900e-08]]) +# Reaction index: Chemkin #260; RMG #12151 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(14); + +# Reaction 260 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.30200e+01, 1.03200e+00, -3.79500e-01, -6.70300e-02], + [ 1.65500e+01, 1.05800e+00, 3.34000e-01, 6.12600e-03], + [-4.10200e-01, -5.92100e-02, 5.28800e-02, 4.77800e-02], + [-1.08200e-01, -1.25800e-01, -5.09100e-02, -8.12500e-04], + [-5.17100e-02, 2.79400e-02, -1.58400e-03, -6.55500e-03], + [-2.43300e-02, 2.64000e-02, 1.23600e-02, 6.43800e-04]]) +# Reaction index: Chemkin #261; RMG #6272 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(1347); + +# Reaction 261 +chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.86700e+01, 7.05700e-01, -1.30100e-01, 8.70100e-03], + [ 3.30600e+01, 8.07700e-01, -3.97000e-02, -2.51200e-02], + [-4.17600e-01, 3.95200e-01, 3.01300e-02, -2.02200e-02], + [-2.12100e-01, 5.84100e-02, 5.44300e-02, -4.73100e-03], + [-3.99300e-02, -5.57800e-02, 2.66500e-02, 7.84100e-03], + [ 2.07200e-02, -5.25500e-02, -8.90800e-04, 8.99600e-03]]) +# Reaction index: Chemkin #262; RMG #12520 +# PDep reaction: PDepNetwork #119 +# Flux pairs: C5H5O(1347), C5H5O(1326); + +# Reaction 262 +chebyshev_reaction('C5H5O(1347) (+ M) <=> C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.29000e-01, 6.41300e-01, -1.10700e-01, 2.31700e-02], + [ 6.33900e+00, 5.58600e-01, -2.00800e-01, 3.33500e-02], + [-4.44500e-01, 3.34100e-01, -5.36500e-02, -1.81100e-02], + [-2.52800e-01, 1.56600e-01, 5.71700e-03, -1.07600e-02], + [-1.09500e-01, 5.35700e-02, 6.36400e-03, -5.45000e-03], + [-2.72200e-02, 9.31700e-03, 4.22600e-03, -4.33200e-03]]) +# Reaction index: Chemkin #263; RMG #9066 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C5H5O(1347); NC3H7(175), NC3H7(175); + +# Reaction 263 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.73900e+00, -3.73200e-01, -1.47400e-01, -1.86000e-02], + [ 1.08300e+01, 5.07100e-01, 1.84800e-01, 1.19400e-02], + [-1.25600e-01, -1.02200e-01, -1.09900e-02, 1.88300e-02], + [-7.04800e-02, -5.51100e-02, -3.48500e-02, -1.10700e-02], + [-1.02400e-02, 1.39700e-02, 1.00600e-03, -4.93700e-03], + [-9.63000e-04, 1.20500e-02, 7.85200e-03, 2.86500e-03]]) +# Reaction index: Chemkin #264; RMG #9364 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(1347); + +# Reaction 264 +chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.56900e+01, 8.62000e-01, -1.54800e-01, 1.62600e-02], + [ 1.87200e+01, 9.59600e-01, -1.18200e-02, -4.80400e-02], + [-4.65300e-01, 2.17900e-01, 9.90100e-02, -1.63000e-02], + [-1.55800e-01, -6.70400e-02, 4.60800e-02, 1.91400e-02], + [-3.25600e-02, -5.76100e-02, -9.83600e-03, 1.44200e-02], + [-2.02000e-02, 1.14600e-03, -1.51800e-02, -1.73100e-03]]) +# Reaction index: Chemkin #265; RMG #9532 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1347); + +# Reaction 265 +chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.78800e+00, 2.00000e+00, -3.99800e-05, 8.08600e-06], + [ 8.69300e+00, 1.70000e-04, 7.97400e-06, -2.60200e-05], + [-2.93000e-02, 6.33900e-05, 5.11400e-05, 1.68700e-05], + [ 4.75600e-03, -3.61600e-05, -4.87100e-06, 1.00200e-05], + [ 9.85100e-03, -3.09700e-05, -2.19100e-05, -9.34300e-06], + [ 4.91600e-03, 2.45900e-06, -3.39300e-06, -5.57600e-06]]) +# Reaction index: Chemkin #266; RMG #10823 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1347); + +# Reaction 266 +chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.00200e+00, 1.18500e+00, -1.81600e-01, 8.23000e-03], + [ 4.59200e+00, 8.93900e-01, 1.08900e-01, -5.41400e-02], + [ 2.96200e-01, -8.65100e-03, 8.56200e-02, 2.25000e-02], + [-4.06800e-02, -1.22800e-01, -2.46000e-02, 1.89100e-02], + [ 5.88400e-03, -2.00800e-02, -2.81000e-02, -7.88100e-03], + [ 2.04100e-02, 2.42300e-02, 2.06900e-03, -7.44600e-03]]) +# Reaction index: Chemkin #267; RMG #11482 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(1347); + +# Reaction 267 +chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.63500e+01, 6.59700e-01, -3.77500e-01, -2.11200e-02], + [ 1.89100e+01, 1.36800e+00, 2.47800e-01, -5.93100e-02], + [-9.59900e-02, 1.51000e-03, 1.13500e-01, 4.14300e-02], + [-2.12100e-01, -1.24000e-01, -1.75300e-02, 2.30800e-02], + [-1.38400e-01, 1.29800e-03, -1.71800e-02, -3.30500e-03], + [-7.13300e-02, 3.30300e-02, 5.86600e-03, -4.45400e-03]]) +# Reaction index: Chemkin #268; RMG #12162 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1347); + +# Reaction 268 +chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44900e+01, 9.49000e-01, -2.78200e-01, 4.14000e-03], + [ 1.33200e+01, 1.10800e+00, 1.66800e-01, -8.78200e-02], + [-1.19000e-01, 1.06100e-02, 1.28700e-01, 6.61600e-02], + [-2.02700e-01, -1.41600e-01, -4.01600e-02, 1.03300e-02], + [-3.88600e-02, -6.99000e-05, -1.96500e-02, -8.69900e-03], + [ 7.90200e-03, 3.55400e-02, 1.13100e-02, -1.20400e-03]]) +# Reaction index: Chemkin #269; RMG #265 +# Library reaction: CurranPentane +# Flux pairs: O2(16), CH3O2(122); R1_44(40), CH3O2(122); + +# Reaction 269 +falloff_reaction('O2(16) + R1_44(40) (+ M) <=> CH3O2(122) (+ M)', + kf=[7.812000e+09, 0.9, 0.0], + kf0=[6.850000e+24, -3.0, 0.0], + falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) +# Reaction index: Chemkin #270; RMG #7327 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), C8H12O(1531); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 +# Ea raised from 278.9 to 281.5 kJ/mol to match endothermicity of reaction. + +# Reaction 270 +reaction('O2(16) + PB8(20) <=> hydroperoxyl(17) + C8H12O(1531)', [1.204400e+12, 0.0, 67.283]) +# Reaction index: Chemkin #271; RMG #7686 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1531); + +# Reaction 271 +chebyshev_reaction('PB8(20) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.03300e+01, 1.99600e+00, -2.71800e-03, -1.49900e-03], + [ 3.84100e+01, -4.81700e-03, -3.30800e-03, -1.81100e-03], + [ 2.30500e-01, -1.11000e-03, -7.52900e-04, -4.02100e-04], + [-1.08800e-01, 1.58200e-03, 1.09200e-03, 6.03700e-04], + [-1.81000e-01, 2.65400e-03, 1.82000e-03, 9.92600e-04], + [-1.09300e-01, 2.18100e-03, 1.48800e-03, 8.02900e-04]]) +# Reaction index: Chemkin #272; RMG #8927 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1531); + +# Reaction 272 +chebyshev_reaction('PB9(21) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.99100e+01, 1.97900e+00, -1.30600e-02, -6.11000e-03], + [ 3.55700e+01, 1.20100e-02, 7.00800e-03, 2.64900e-03], + [ 5.41000e-01, 8.41600e-04, 4.94200e-04, 1.66800e-04], + [-6.10000e-02, 1.44100e-03, 1.17900e-03, 8.30800e-04], + [-1.69800e-01, 1.85100e-03, 1.34700e-03, 8.17400e-04], + [-8.55700e-02, 1.58700e-03, 1.07100e-03, 5.69800e-04]]) +# Reaction index: Chemkin #273; RMG #10947 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), C8H12O(1531); + +# Reaction 273 +chebyshev_reaction('2BF(1) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.25900e+01, 9.26600e-01, -2.48900e-01, 6.62100e-02], + [ 3.18200e+01, 1.72700e+00, -3.44300e-01, -1.74000e-01], + [-4.46200e-01, 8.18700e-01, 2.37300e-01, -1.55200e-03], + [-5.19700e-01, -1.87900e-02, 1.04800e-01, 4.86000e-02], + [-1.75500e-01, -1.19800e-01, -1.48700e-02, -1.01800e-02], + [ 2.49500e-03, -1.40200e-02, -2.41600e-03, -4.82200e-03]]) +# Reaction index: Chemkin #274; RMG #10976 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), C8H12O(1531); C5H5O(1326), C8H12O(1531); + +# Reaction 274 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39400e+01, 2.09500e-01, -2.88900e-01, 4.16700e-02], + [ 9.78100e+00, 1.66400e+00, 3.37600e-02, -1.52100e-01], + [-2.61200e-01, 2.15300e-01, 2.08400e-01, 6.34000e-02], + [-3.80000e-01, -1.96800e-01, -5.72600e-03, 1.62800e-02], + [-1.10200e-01, -3.68000e-02, -1.70000e-02, -5.57200e-03], + [-6.56100e-03, 4.00600e-02, 7.16400e-03, 9.41300e-03]]) +# Reaction index: Chemkin #275; RMG #11005 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), C8H12O(1531); + +# Reaction 275 +chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.84700e+01, 2.24500e+00, -3.41200e-01, -2.94800e-02], + [ 1.69600e+01, 1.41300e+00, 9.26700e-02, -3.61900e-02], + [-4.69200e-01, 2.64700e-01, 9.74700e-02, 2.66400e-04], + [-2.25700e-01, -5.97200e-02, 5.55700e-02, 1.00600e-02], + [-7.25400e-02, -3.74000e-02, 1.38100e-02, 1.43500e-02], + [-4.41400e-02, 1.21700e-02, -5.38800e-03, 6.29900e-03]]) +# Reaction index: Chemkin #276; RMG #11034 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1531); + +# Reaction 276 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.28800e+01, 2.82500e+00, -7.47200e-02, 5.92500e-02], + [ 7.35600e+00, 8.38700e-01, -2.25400e-01, -1.48100e-01], + [-1.08500e-01, 4.28500e-01, 2.27200e-01, 1.48300e-02], + [-3.10500e-01, -1.19500e-01, 6.69900e-02, 5.73000e-02], + [-1.20200e-01, -9.71600e-02, -4.40700e-02, -4.53200e-03], + [-1.94600e-03, 2.08800e-02, -1.40000e-02, -7.73100e-03]]) +# Reaction index: Chemkin #277; RMG #11063 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1531); + +# Reaction 277 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.09200e+00, 3.51400e+00, -2.14300e-01, -4.01700e-02], + [ 7.80200e-01, 4.57000e-01, 1.58000e-01, -6.38100e-03], + [ 1.96800e-01, -1.99600e-02, 2.26700e-02, 2.53900e-02], + [-8.82400e-04, -2.00000e-02, -7.55500e-03, 3.05200e-03], + [-2.07500e-02, 2.14900e-02, 6.62000e-03, -1.22100e-03], + [-2.12600e-02, 1.08700e-02, 6.86100e-03, 2.23800e-03]]) +# Reaction index: Chemkin #278; RMG #11334 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), C8H12O(1531); + +# Reaction 278 +chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.83300e+00, 2.53500e+00, -2.16000e-01, -3.01800e-02], + [ 9.22200e+00, 9.74100e-01, -1.52500e-02, -4.54600e-03], + [-5.06000e-01, 3.10500e-01, 7.76000e-02, -2.14200e-02], + [-2.18100e-01, 4.42800e-02, 6.48900e-02, 2.39100e-03], + [-1.24800e-01, -2.89200e-03, 1.73500e-02, 9.23800e-03], + [-7.41000e-02, 1.26500e-03, 2.64100e-03, 4.77400e-03]]) +# Reaction index: Chemkin #279; RMG #12071 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C8H12O(1531); + +# Reaction 279 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.29500e+00, 4.00000e+00, -6.35800e-06, -3.66800e-06], + [ 3.70200e+00, 1.89100e-05, -2.74500e-06, 3.51200e-06], + [-1.24800e-01, 7.75000e-06, 2.08300e-06, -3.29400e-06], + [-2.12600e-02, 1.62600e-06, 3.46800e-06, 2.69800e-07], + [-1.07300e-02, -4.76700e-08, 6.86200e-07, 1.22200e-06], + [-6.26000e-03, 2.20900e-07, -2.83600e-07, 3.64700e-07]]) +# Reaction index: Chemkin #280; RMG #12319 +# PDep reaction: PDepNetwork #114 +# Flux pairs: 2BF(1), C8H12O(1531); H_rad(19), H_rad(19); + +# Reaction 280 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.71700e+01, -2.67600e-03, -1.84200e-03, -1.01400e-03], + [ 2.89700e+01, -2.83500e-03, -1.94600e-03, -1.06400e-03], + [ 3.06600e-01, -4.15300e-04, -2.73600e-04, -1.37700e-04], + [ 3.36300e-03, 1.11100e-03, 7.75300e-04, 4.37300e-04], + [-3.24300e-02, 1.60300e-03, 1.10700e-03, 6.13400e-04], + [-1.26800e-02, 1.16800e-03, 8.02700e-04, 4.40000e-04]]) +# Reaction index: Chemkin #281; RMG #13069 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), PB9(21); + +# Reaction 281 +chebyshev_reaction('C8H13O(1572) (+ M) <=> PB9(21) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.09700e+00, 1.74600e+00, -2.52600e-01, -3.30700e-02], + [-9.45400e-01, 9.55100e-01, 8.86500e-02, -3.73400e-03], + [-7.48100e-01, 3.76700e-01, 7.99500e-03, 2.41100e-02], + [-4.39800e-01, 2.23300e-01, -1.16500e-02, -1.34000e-03], + [-2.57000e-01, 1.20900e-01, 4.77100e-03, -7.81500e-03], + [-1.40600e-01, 5.09200e-02, 1.27200e-02, -3.94500e-03]]) +# Reaction index: Chemkin #282; RMG #13117 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), PB8(20); + +# Reaction 282 +chebyshev_reaction('C8H13O(1572) (+ M) <=> PB8(20) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.71300e+00, 6.82300e-01, -3.22000e-01, -2.83900e-02], + [ 4.20800e+00, 1.56900e+00, 1.55900e-02, 1.34800e-02], + [-6.92200e-01, 5.78300e-01, 7.74300e-03, -1.08900e-02], + [-3.88300e-01, 2.40300e-01, 2.30500e-02, -9.95000e-03], + [-2.16100e-01, 1.20100e-01, 2.61900e-02, 6.77000e-05], + [-1.37800e-01, 4.33900e-02, 1.51900e-02, 2.34300e-03]]) +# Reaction index: Chemkin #283; RMG #12356 +# PDep reaction: PDepNetwork #114 +# Flux pairs: H_rad(19), C8H13O(1572); 2BF(1), C8H13O(1572); + +# Reaction 283 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(1572) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.28800e+00, 1.59900e-01, -2.19000e-01, -4.10300e-02], + [ 1.99700e+00, 1.09600e+00, 7.41300e-02, 2.62300e-02], + [-6.55300e-01, 4.59400e-01, -7.21100e-04, -4.39900e-03], + [-3.77300e-01, 1.93500e-01, 2.45200e-02, -1.59900e-02], + [-1.52600e-01, 5.63200e-02, 3.95300e-02, -1.94400e-03], + [-6.74900e-02, -1.69900e-02, 2.33600e-02, 6.71100e-03]]) +# Reaction index: Chemkin #284; RMG #13119 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1531); + +# Reaction 284 +chebyshev_reaction('C8H13O(1572) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.51800e+01, 1.88700e+00, -7.29600e-02, -3.52000e-02], + [ 3.00200e+01, 9.36200e-02, 5.87200e-02, 2.65700e-02], + [ 5.15200e-02, 1.22900e-02, 8.64800e-03, 4.88900e-03], + [-1.10500e-01, -7.20100e-04, 2.55400e-05, 5.36800e-04], + [-8.40700e-02, -7.61100e-04, -3.40600e-04, 5.46000e-06], + [-3.77300e-02, 7.66700e-04, 4.88300e-04, 2.33200e-04]]) +# Reaction index: Chemkin #285; RMG #13842 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), 2BF_radical_2(6); + +# Reaction 285 +chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.57500e+00, 2.16500e+00, -5.59300e-02, -3.52400e-03], + [ 4.52300e-01, 3.55200e-01, 3.07000e-02, 1.50300e-02], + [-3.92000e-01, 1.07400e-01, -2.09400e-02, 1.50500e-02], + [-1.63800e-01, 7.12200e-02, -4.15200e-02, 1.46000e-02], + [-9.76800e-02, 7.21600e-02, -4.29700e-02, 3.27900e-03], + [-4.98500e-02, 6.61500e-02, -2.68200e-02, -6.93000e-03]]) +# Reaction index: Chemkin #286; RMG #13913 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), 2BF_radical_0(2); + +# Reaction 286 +chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.31700e+00, 9.40000e-01, -3.59900e-01, 4.11700e-02], + [ 1.09000e+01, 1.11900e+00, 3.45000e-02, -2.62700e-02], + [-1.30800e-01, 4.73100e-01, -6.94300e-02, -3.36500e-02], + [-3.17100e-01, 2.54900e-01, -2.64400e-02, -1.22900e-02], + [-2.21200e-01, 1.21100e-01, 1.69400e-02, -5.15400e-03], + [-9.44800e-02, 3.97500e-02, 2.03100e-02, -5.92600e-03]]) +# Reaction index: Chemkin #287; RMG #13914 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), 2BF_radical_1(4); + +# Reaction 287 +chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.79400e+00, 1.82000e+00, -1.89800e-01, 1.75400e-03], + [ 1.17900e+01, 8.00700e-01, 4.69300e-03, -1.63800e-02], + [-3.10400e-01, 2.66000e-01, -4.01900e-02, 2.76600e-02], + [-3.37100e-01, 1.95200e-01, -2.74800e-02, 3.90000e-03], + [-2.62900e-01, 1.35800e-01, 6.00000e-04, -1.11300e-02], + [-1.23900e-01, 5.19500e-02, 6.99600e-03, -1.04600e-02]]) +# Reaction index: Chemkin #288; RMG #13915 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), 2BF_radical_3(8); + +# Reaction 288 +chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.72900e-02, 6.21100e-01, 1.36500e-02, -1.45000e-03], + [ 7.98800e+00, 5.18500e-01, -1.74900e-01, 2.27900e-02], + [-1.62700e-01, 4.00300e-01, -1.23300e-01, -7.26700e-04], + [-2.28000e-01, 2.72700e-01, -5.05100e-02, -1.04200e-02], + [-1.76200e-01, 1.56700e-01, -1.01900e-02, -1.65400e-02], + [-9.15200e-02, 7.18800e-02, 5.16300e-03, -1.18700e-02]]) +# Reaction index: Chemkin #289; RMG #8534 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(1442); + +# Reaction 289 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.06000e-01, 1.92700e+00, -1.73500e-01, -1.82900e-02], + [ 4.05300e+00, 6.23300e-01, -1.59800e-03, 2.35100e-02], + [-1.39000e-01, 3.17800e-01, -5.08700e-02, 1.67600e-02], + [-2.35600e-01, 1.62000e-01, -4.37600e-02, 1.17200e-03], + [-1.51000e-01, 8.35000e-02, -2.33300e-02, -1.43800e-02], + [-7.25300e-02, 4.86700e-02, -7.97600e-04, -1.68300e-02]]) +# Reaction index: Chemkin #290; RMG #8675 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C8H11O(1442); + +# Reaction 290 +chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.40100e+00, 8.65400e-01, -2.34400e-01, -3.71500e-02], + [ 5.17600e+00, 1.52900e+00, -1.05700e-01, 8.04400e-03], + [ 5.22500e-02, 3.70600e-01, 7.23600e-03, 9.57100e-03], + [-1.77600e-01, 1.10700e-01, -1.17000e-02, 6.41400e-03], + [-2.29500e-01, 1.01600e-01, -1.16800e-02, -1.11900e-02], + [-1.36500e-01, 7.00500e-02, 4.56200e-03, -1.20500e-02]]) +# Reaction index: Chemkin #291; RMG #8813 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(1442); + +# Reaction 291 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.49500e-01, 6.90900e-01, 2.36900e-02, 1.99200e-02], + [ 4.31700e+00, 6.82400e-01, -1.71900e-01, 1.24400e-02], + [-6.80000e-02, 4.95900e-01, -9.72700e-02, -7.26700e-03], + [-3.07400e-01, 3.20600e-01, -2.78200e-02, -1.21300e-02], + [-2.59600e-01, 1.83500e-01, 3.49400e-03, -1.30200e-02], + [-1.38300e-01, 8.01300e-02, 1.06500e-02, -7.93700e-03]]) +# Reaction index: Chemkin #292; RMG #13470 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1300); + +# Reaction 292 +chebyshev_reaction('PB10(22) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.21100e+01, 1.50200e+00, -2.37400e-01, -5.56200e-02], + [ 2.60900e+01, 3.92600e-01, 1.52400e-01, 6.02900e-03], + [-1.57800e+00, 8.40900e-02, 6.16200e-02, 2.95300e-02], + [-7.16800e-01, 1.62000e-02, 1.67300e-02, 1.30900e-02], + [-2.50000e-01, -7.61400e-03, -2.61800e-03, 1.08800e-03], + [-5.70800e-02, -1.18700e-02, -7.13200e-03, -2.78700e-03]]) +# Reaction index: Chemkin #293; RMG #7529 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), C8H11O(1433); + +# Reaction 293 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.32800e+00, 1.27700e+00, -2.40400e-01, -9.59700e-03], + [ 1.30900e+00, 9.20300e-01, 3.19400e-03, -3.36500e-02], + [-4.00600e-01, 2.82000e-01, 1.95200e-02, 1.38500e-02], + [-2.24100e-01, 1.54200e-01, -1.55800e-02, 1.21800e-02], + [-1.14900e-01, 8.75700e-02, -2.27900e-02, 3.72800e-03], + [-4.62800e-02, 4.46500e-02, -1.84100e-02, -2.13600e-03]]) +# Reaction index: Chemkin #294; RMG #13875 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), 2BF_radical_3(8); + +# Reaction 294 +chebyshev_reaction('C8H11O(1433) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.32600e-01, 1.32300e-01, -2.37000e-01, -5.21100e-02], + [ 7.06900e+00, 8.27000e-01, -8.39100e-02, 2.67400e-02], + [-2.15300e-01, 5.62000e-01, -6.91600e-02, 5.71200e-03], + [-1.73200e-01, 3.48500e-01, -1.78600e-02, -5.67100e-03], + [-1.17700e-01, 1.52800e-01, -7.50300e-04, -1.02500e-02], + [-7.20400e-02, 4.80600e-02, 3.26800e-03, -7.93700e-03]]) +# Reaction index: Chemkin #295; RMG #7959 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C8H11O(1433); + +# Reaction 295 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.34300e+00, 2.45400e-01, -4.60200e-01, -2.54700e-02], + [ 9.61700e+00, 1.35800e+00, 1.39800e-02, 9.19300e-03], + [-3.15400e-01, 5.98700e-01, -5.89900e-02, -2.67900e-02], + [-3.07200e-01, 3.28300e-01, -1.28000e-03, -1.18400e-02], + [-1.86600e-01, 1.38000e-01, 2.26100e-02, -7.87500e-03], + [-8.86100e-02, 3.26200e-02, 1.79800e-02, -7.50000e-03]]) +# Reaction index: Chemkin #296; RMG #14108 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), 2BF_radical_1(4); + +# Reaction 296 +chebyshev_reaction('C8H11O(1433) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.80000e+00, 1.45100e+00, -3.98900e-01, -6.39000e-02], + [ 1.06500e+01, 9.44300e-01, 6.29400e-02, -3.43900e-03], + [-4.01400e-01, 3.66200e-01, -8.74400e-04, 3.26700e-02], + [-2.76400e-01, 2.53700e-01, -2.19100e-03, 5.24000e-03], + [-1.95200e-01, 1.33300e-01, 5.28700e-03, -9.35800e-03], + [-1.00100e-01, 3.24700e-02, 4.81000e-03, -8.87500e-03]]) +# Reaction index: Chemkin #297; RMG #8524 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(1433); + +# Reaction 297 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.84000e+00, 1.50700e+00, -3.99600e-01, -8.12000e-02], + [ 2.92000e+00, 7.98100e-01, 6.36800e-02, 3.22600e-02], + [-4.93300e-01, 4.26300e-01, -1.05000e-02, 1.94000e-02], + [-2.52200e-01, 2.26200e-01, -1.64700e-02, 1.67100e-03], + [-1.04800e-01, 8.42700e-02, -1.52800e-02, -1.15000e-02], + [-5.60900e-02, 2.96200e-02, -6.85900e-04, -1.37200e-02]]) +# Reaction index: Chemkin #298; RMG #8665 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C8H11O(1433); + +# Reaction 298 +chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.61400e+00, 5.20800e-01, -4.46200e-01, -1.00000e-01], + [ 3.99200e+00, 1.67700e+00, -4.01900e-02, 1.88900e-02], + [-3.18000e-01, 4.45200e-01, 4.56500e-02, 1.42900e-02], + [-1.96300e-01, 1.64900e-01, 1.20100e-02, 8.10300e-03], + [-1.83800e-01, 1.04000e-01, -6.94900e-03, -8.84400e-03], + [-1.20200e-01, 5.26500e-02, 2.88000e-03, -1.00700e-02]]) +# Reaction index: Chemkin #299; RMG #8803 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(1433); + +# Reaction 299 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.79200e+00, 2.75800e-01, -2.10500e-01, -4.33300e-02], + [ 3.17500e+00, 8.95700e-01, -1.06200e-01, 2.04600e-02], + [-4.45500e-01, 6.27900e-01, -5.11500e-02, -2.94100e-03], + [-3.41200e-01, 3.85500e-01, 1.66300e-04, -9.07400e-03], + [-2.20600e-01, 1.79300e-01, 7.94100e-03, -8.82400e-03], + [-1.21800e-01, 5.70500e-02, 5.83400e-03, -5.22100e-03]]) +# Reaction index: Chemkin #300; RMG #13843 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), C8H11O(1433); + +# Reaction 300 +chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.59600e+00, 1.97700e+00, -2.17400e-02, 1.56400e-03], + [ 1.09000e+00, 2.59800e-01, -1.10200e-01, 5.54500e-03], + [-3.65500e-01, 2.15500e-01, -5.50600e-02, -1.10100e-02], + [-2.16000e-01, 1.45200e-01, -2.77100e-02, -1.98000e-03], + [-1.26400e-01, 9.90800e-02, -1.85900e-02, 7.68900e-04], + [-5.63100e-02, 6.34700e-02, -1.00200e-02, -7.10000e-04]]) +# Reaction index: Chemkin #301; RMG #13919 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1422); + +# Reaction 301 +chebyshev_reaction('C8H11O(1442) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.49600e+00, 1.37000e-01, 1.89900e-01, -4.00600e-03], + [ 1.30200e+01, 6.38100e-01, -3.15800e-01, 4.81200e-02], + [-1.84500e-03, 2.97300e-01, -1.21300e-01, -3.18100e-03], + [-2.38400e-01, 2.73100e-01, -4.49300e-02, -3.55700e-02], + [-1.54000e-01, 1.00400e-01, 2.36500e-02, -2.65000e-02], + [-5.94600e-02, 1.55900e-02, 3.31900e-02, -1.17400e-02]]) +# Reaction index: Chemkin #302; RMG #13920 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), C2H4(103); C8H11O(1442), C6H7O(1325); + +# Reaction 302 +chebyshev_reaction('C8H11O(1442) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.75100e+00, -6.09000e-01, -3.35200e-01, 3.07100e-02], + [ 1.43700e+01, 1.12100e+00, -2.12800e-02, -3.76600e-02], + [ 5.15300e-01, 5.06800e-01, -3.72800e-02, -3.62000e-02], + [-1.33400e-01, 2.76600e-01, 1.83700e-02, -2.06600e-02], + [-1.91500e-01, 9.13300e-02, 3.86600e-02, -8.73600e-03], + [-1.05200e-01, 8.22800e-04, 3.01600e-02, -1.18100e-03]]) +# Reaction index: Chemkin #303; RMG #13921 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), C3H6(177); C8H11O(1442), C5H5O(1326); + +# Reaction 303 +chebyshev_reaction('C8H11O(1442) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.75000e+00, -4.82000e-02, -1.84300e-01, 6.80600e-05], + [ 1.29000e+01, 9.15800e-01, 1.96700e-03, -1.26400e-02], + [-6.29800e-02, 2.89400e-01, -5.46700e-02, 2.01200e-02], + [-1.82200e-01, 1.88700e-01, -2.73700e-02, -8.09500e-03], + [-1.42200e-01, 1.19300e-01, 1.36700e-02, -1.74800e-02], + [-7.37000e-02, 3.49000e-02, 2.01500e-02, -1.14600e-02]]) +# Reaction index: Chemkin #304; RMG #14112 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1422); + +# Reaction 304 +chebyshev_reaction('C8H11O(1433) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.45000e+00, -2.01100e-01, -2.13000e-02, -7.09400e-02], + [ 1.19200e+01, 7.61300e-01, -2.52600e-01, 6.16000e-02], + [-1.06200e-01, 4.06500e-01, -7.39900e-02, 1.34400e-03], + [-1.84400e-01, 3.26800e-01, -1.21400e-02, -3.03900e-02], + [-8.87000e-02, 9.30200e-02, 3.19200e-02, -2.28100e-02], + [-3.59900e-02, -5.17500e-03, 2.90300e-02, -8.84200e-03]]) +# Reaction index: Chemkin #305; RMG #14113 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), C2H4(103); C8H11O(1433), C6H7O(1325); + +# Reaction 305 +chebyshev_reaction('C8H11O(1433) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.66500e+00, -9.27200e-01, -5.23900e-01, -3.39700e-02], + [ 1.32800e+01, 1.26500e+00, 4.19600e-02, -2.58600e-02], + [ 3.78300e-01, 5.77900e-01, 3.23800e-03, -2.61100e-02], + [-9.86800e-02, 3.19600e-01, 4.53800e-02, -1.49800e-02], + [-1.29000e-01, 8.44500e-02, 4.14900e-02, -5.87500e-03], + [-7.99100e-02, -1.77700e-02, 2.44200e-02, -2.23600e-04]]) +# Reaction index: Chemkin #306; RMG #14114 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), C3H6(177); C8H11O(1433), C5H5O(1326); + +# Reaction 306 +chebyshev_reaction('C8H11O(1433) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.70400e+00, -3.94700e-01, -3.82700e-01, -6.49100e-02], + [ 1.17900e+01, 1.06000e+00, 6.47700e-02, 1.53800e-03], + [-1.68200e-01, 3.74600e-01, -1.65900e-02, 2.58000e-02], + [-1.34200e-01, 2.38200e-01, -1.67700e-03, -5.77100e-03], + [-7.82600e-02, 1.14200e-01, 1.87800e-02, -1.49400e-02], + [-4.96500e-02, 1.56300e-02, 1.72200e-02, -9.54900e-03]]) +# Reaction index: Chemkin #307; RMG #14819 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), 2BF(1); + +# Reaction 307 +chebyshev_reaction('C8H12O(1339) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.59800e+01, 6.15600e-01, -5.53800e-02, 5.21800e-03], + [ 1.65900e+01, 9.89600e-01, -6.24800e-02, 2.61600e-03], + [-1.15700e+00, 4.90400e-01, 1.26100e-02, -3.93300e-03], + [-6.16400e-01, 9.92600e-02, 3.30700e-02, 1.04000e-03], + [-2.18100e-01, -4.89500e-02, 9.09500e-03, 6.06300e-03], + [-3.34400e-02, -4.33200e-02, -1.14300e-02, 3.93700e-03]]) +# Reaction index: Chemkin #308; RMG #9058 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), C8H12O(1339); C5H5O(1326), C8H12O(1339); + +# Reaction 308 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.56200e-01, -9.98100e-01, -1.02000e-01, 1.27700e-02], + [ 4.33100e+00, 1.39400e+00, -8.10700e-02, 4.42000e-03], + [-3.86600e-01, 4.04100e-01, 3.46300e-02, -8.75400e-04], + [-4.39400e-01, -4.88100e-02, 6.43500e-03, 6.90400e-03], + [-1.55400e-01, -3.90800e-02, -3.23500e-02, -7.77700e-04], + [-3.52800e-02, 4.38200e-02, -1.91100e-02, -8.43600e-03]]) +# Reaction index: Chemkin #309; RMG #9356 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), C8H12O(1339); + +# Reaction 309 +chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.22900e+00, 6.15700e-01, -1.37300e-01, -1.21800e-02], + [ 1.19500e+01, 1.04500e+00, -2.06100e-01, -1.90700e-02], + [ 2.17900e-01, 6.15900e-01, -6.13200e-02, -4.76300e-03], + [-3.36000e-02, 2.04300e-01, 4.73300e-02, 9.78200e-03], + [-1.27800e-01, -1.43200e-02, 6.57300e-02, 1.30500e-02], + [-1.31600e-01, -4.39700e-02, 2.62400e-02, 4.01000e-03]]) +# Reaction index: Chemkin #310; RMG #9525 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1339); + +# Reaction 310 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.48300e+00, 2.15600e+00, -4.56100e-02, 8.39500e-03], + [ 1.71700e-01, 2.84000e-01, -7.77800e-02, 1.20900e-02], + [-2.22000e-01, 2.17400e-01, -4.74100e-02, 2.38800e-03], + [-1.49000e-01, 1.43700e-01, -1.79900e-02, -5.05100e-03], + [-1.00500e-01, 8.60300e-02, -5.69300e-04, -6.82600e-03], + [-6.62800e-02, 4.93400e-02, 5.07300e-03, -4.59500e-03]]) +# Reaction index: Chemkin #311; RMG #10815 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1339); + +# Reaction 311 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.52400e+00, 1.77700e+00, -3.01400e-01, -2.50900e-02], + [-3.51800e-02, 9.28700e-01, 4.20600e-02, 1.78300e-03], + [-2.32800e-01, 2.78600e-01, -7.35600e-03, 1.43900e-02], + [-1.95800e-01, 1.25400e-01, 7.32600e-03, -1.24400e-02], + [-1.25500e-01, 9.12700e-02, 2.57400e-02, -1.02600e-02], + [-8.69800e-02, 5.30000e-02, 1.61800e-02, 1.07100e-03]]) +# Reaction index: Chemkin #312; RMG #11475 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), C8H12O(1339); + +# Reaction 312 +chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.75600e+00, 3.73600e-01, -2.19200e-01, -4.35100e-02], + [ 7.05900e+00, 1.09300e+00, -4.28100e-02, 2.62200e-02], + [-5.39900e-01, 5.08900e-01, -9.71900e-03, -6.54600e-03], + [-3.06900e-01, 1.83000e-01, 3.26300e-02, -6.10900e-03], + [-1.62700e-01, 4.39700e-02, 1.84700e-02, 2.47300e-03], + [-8.83400e-02, 1.98600e-02, 4.06300e-03, 4.65200e-03]]) +# Reaction index: Chemkin #313; RMG #12073 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C8H12O(1339); + +# Reaction 313 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.14900e+00, 2.13000e+00, -3.86700e-02, 7.32300e-03], + [ 1.23400e+00, 2.40800e-01, -6.79600e-02, 1.14300e-02], + [-2.00500e-01, 1.91300e-01, -4.55700e-02, 4.20400e-03], + [-1.29500e-01, 1.33000e-01, -2.18000e-02, -2.24100e-03], + [-8.91600e-02, 8.35100e-02, -5.31200e-03, -4.97300e-03], + [-6.00100e-02, 4.92500e-02, 2.20900e-03, -4.32200e-03]]) +# Reaction index: Chemkin #314; RMG #1113 +# Library reaction: CurranPentane +# Flux pairs: PC4H9(264), C2H4(103); PC4H9(264), C2H5(127); + +# Reaction 314 +pdep_arrhenius('PC4H9(264) <=> C2H4(103) + C2H5(127)', + [(0.1, 'atm'), 3.540000e+41, -9.46, 34.528], + [(1.0, 'atm'), 1.340000e+43, -9.52, 37.667], + [(10.0, 'atm'), 5.120000e+39, -8.15, 38.474], + [(100.0, 'atm'), 2.320000e+30, -5.12, 35.92]) +# Reaction index: Chemkin #315; RMG #4345 +# Library reaction: JetSurF2.0 +# Flux pairs: PC4H9(264), C2H5(127); H_rad(19), C2H5(127); + +# Reaction 315 +reaction('H_rad(19) + PC4H9(264) <=> C2H5(127) + C2H5(127)', [3.700000e+24, -2.92, 12.505]) +# Reaction index: Chemkin #316; RMG #14822 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), C8H12O(1331); + +# Reaction 316 +chebyshev_reaction('C8H12O(1339) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.16800e+01, 1.60200e+00, -3.44000e-01, -2.32900e-02], + [ 2.61500e+01, 1.33400e+00, 1.71500e-01, 2.72600e-02], + [-3.94700e-01, 1.91400e-01, -1.65700e-02, 1.73900e-02], + [-2.71600e-01, 6.13700e-02, -2.16500e-02, -2.18200e-02], + [-1.16400e-01, 7.11300e-02, 8.89200e-03, -1.70400e-02], + [-5.95400e-02, 5.80700e-02, 1.30800e-02, -1.43600e-03]]) +# Reaction index: Chemkin #317; RMG #14824 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), C8H12O(1531); + +# Reaction 317 +chebyshev_reaction('C8H12O(1339) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42800e+01, 2.18700e+00, -5.21300e-02, 9.46000e-03], + [ 1.95800e+01, 3.36000e-01, -8.59500e-02, 1.25100e-02], + [ 8.04400e-02, 2.46900e-01, -4.65500e-02, 1.33600e-04], + [-9.47000e-02, 1.54200e-01, -1.16800e-02, -8.02500e-03], + [-1.07800e-01, 8.74000e-02, 5.41900e-03, -8.40300e-03], + [-7.48000e-02, 4.88900e-02, 7.94300e-03, -4.42600e-03]]) +# Reaction index: Chemkin #318; RMG #14825 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(1347); + +# Reaction 318 +chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.94400e+01, 3.79500e-01, -9.66900e-02, 1.64800e-02], + [ 2.64700e+01, 5.99300e-01, -1.15100e-01, 4.69200e-03], + [-1.53200e-01, 3.33500e-01, -9.72500e-03, -2.08100e-02], + [-1.66200e-01, 1.44500e-01, 3.62700e-02, -1.94800e-02], + [-1.28400e-01, 6.46100e-02, 2.85300e-02, -5.49300e-03], + [-8.84900e-02, 3.87400e-02, 9.32100e-03, 2.94300e-03]]) +# Reaction index: Chemkin #319; RMG #14826 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), C2H5(127); C8H12O(1339), C6H7O(1325); + +# Reaction 319 +chebyshev_reaction('C8H12O(1339) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.43100e+01, -7.32600e-01, -1.61000e-01, 2.27900e-02], + [ 2.19500e+01, 1.42200e+00, -3.87000e-02, -9.83200e-03], + [-4.25900e-01, 2.46300e-01, 4.74000e-02, 5.99200e-03], + [-3.65500e-01, -4.14800e-02, -2.53400e-02, 4.46600e-03], + [-1.49700e-01, 3.45100e-02, -2.95000e-02, -1.33100e-02], + [-6.14100e-02, 7.29900e-02, 2.51100e-03, -1.05200e-02]]) +# Reaction index: Chemkin #320; RMG #14828 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_2(6); + +# Reaction 320 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.01200e+01, -3.49500e-01, -2.32300e-01, 2.11200e-02], + [ 2.48400e+01, 1.28200e+00, 5.23800e-02, -1.52700e-02], + [-1.93900e-01, 1.90200e-01, 5.74400e-03, 1.71200e-02], + [-2.40900e-01, 3.74200e-02, -3.26500e-02, -1.64000e-02], + [-1.31100e-01, 7.87500e-02, 4.44000e-03, -1.99200e-02], + [-7.67200e-02, 6.83000e-02, 1.88900e-02, -1.87500e-03]]) +# Reaction index: Chemkin #321; RMG #14829 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_1(4); + +# Reaction 321 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.99900e+01, -4.01600e-01, -2.24700e-01, 2.32800e-02], + [ 2.44200e+01, 1.31700e+00, 4.11000e-02, -1.77700e-02], + [-2.33600e-01, 1.92600e-01, 1.34900e-02, 1.68000e-02], + [-2.58400e-01, 2.80700e-02, -3.44900e-02, -1.31400e-02], + [-1.33600e-01, 7.66600e-02, 7.51900e-05, -2.02600e-02], + [-7.55000e-02, 7.02700e-02, 1.83700e-02, -3.25400e-03]]) +# Reaction index: Chemkin #322; RMG #14830 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_3(8); + +# Reaction 322 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57700e+01, -8.19100e-01, -1.34400e-01, 1.76900e-02], + [ 2.15900e+01, 1.47400e+00, -6.64700e-02, -2.64900e-03], + [-2.58500e-01, 3.15100e-01, 4.64600e-02, 6.73900e-04], + [-3.37300e-01, -4.96500e-02, -1.26300e-02, 5.26900e-03], + [-1.29000e-01, 1.78300e-02, -3.23100e-02, -9.53100e-03], + [-4.93200e-02, 7.38700e-02, -2.70000e-03, -1.11000e-02]]) +# Reaction index: Chemkin #323; RMG #14831 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_0(2); + +# Reaction 323 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.06600e+01, -2.81200e-01, -2.39400e-01, 1.74300e-02], + [ 2.51800e+01, 1.24300e+00, 6.29000e-02, -1.04600e-02], + [-1.93800e-01, 1.89300e-01, -3.61100e-03, 1.60300e-02], + [-2.35500e-01, 4.91100e-02, -2.87500e-02, -2.05400e-02], + [-1.33400e-01, 8.11300e-02, 1.02900e-02, -1.89700e-02], + [-8.04000e-02, 6.54900e-02, 1.93800e-02, -4.79300e-05]]) +# Reaction index: Chemkin #324; RMG #14832 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(10); + +# Reaction 324 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.04100e+01, 3.94500e-01, -1.66000e-01, 3.51400e-03], + [ 3.02900e+01, 7.38000e-01, -6.32200e-02, 1.65600e-02], + [-5.07900e-01, 3.19200e-01, 2.32400e-02, -2.60400e-02], + [-1.39400e-01, 7.38200e-02, 2.74600e-02, -2.54100e-02], + [-1.61400e-01, 6.43700e-02, 3.22000e-02, 1.92900e-03], + [-1.09500e-01, 4.27300e-02, 8.34400e-03, 6.09600e-03]]) +# Reaction index: Chemkin #325; RMG #14833 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(12); + +# Reaction 325 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.41700e+01, 4.74500e-01, -1.22800e-01, 2.21500e-02], + [ 2.96300e+01, 6.73900e-01, -1.07900e-01, -6.46400e-03], + [-3.51200e-01, 3.22000e-01, 1.90400e-02, -2.89000e-02], + [-2.08600e-01, 1.16800e-01, 5.09800e-02, -1.61500e-02], + [-1.43500e-01, 5.11800e-02, 2.77300e-02, 4.70800e-04], + [-9.51600e-02, 3.51000e-02, 5.52900e-03, 4.76900e-03]]) +# Reaction index: Chemkin #326; RMG #14834 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(14); + +# Reaction 326 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.87200e+01, 3.30000e-01, -2.06200e-01, -1.68800e-02], + [ 3.04200e+01, 7.80300e-01, -3.53400e-02, 3.00900e-02], + [-4.53900e-01, 3.31400e-01, 3.07300e-02, -2.16200e-02], + [-1.28100e-01, 7.72600e-02, 2.93700e-02, -2.40800e-02], + [-1.60800e-01, 6.08700e-02, 2.97200e-02, 5.58300e-04], + [-1.09900e-01, 3.89400e-02, 5.88500e-03, 4.82900e-03]]) +# Reaction index: Chemkin #327; RMG #15166 +# PDep reaction: PDepNetwork #127 +# Flux pairs: C5H5O(2020), C5H5O(1326); + +# Reaction 327 +chebyshev_reaction('C5H5O(2020) (+ M) <=> C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.49300e+00, 2.93100e-01, -2.66500e-01, -2.66800e-02], + [ 5.14700e+00, 1.06100e+00, -8.33000e-02, 2.57400e-02], + [-3.34600e-01, 4.33000e-01, -7.13700e-02, -1.43800e-02], + [-1.01000e-01, 1.67700e-01, -9.18300e-04, -1.62200e-02], + [-4.36100e-02, 4.59900e-02, 1.77600e-02, -4.15200e-03], + [-3.89400e-02, 4.84800e-03, 1.07600e-02, 1.49900e-03]]) +# Reaction index: Chemkin #328; RMG #15151 +# PDep reaction: PDepNetwork #127 +# Flux pairs: C5H5O(2020), C5H5O(1347); + +# Reaction 328 +chebyshev_reaction('C5H5O(2020) (+ M) <=> C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.32500e+00, 1.32300e+00, -1.96800e-01, -5.89400e-03], + [ 2.87600e+00, 8.81700e-01, 4.38000e-02, -2.81000e-02], + [-5.63400e-01, 2.53500e-01, 1.29800e-02, 4.92300e-03], + [-2.25700e-01, 1.09300e-01, -1.08500e-02, 1.73500e-03], + [-1.14200e-01, 6.33400e-02, -6.68500e-03, -8.70700e-04], + [-6.09700e-02, 3.28400e-02, -8.74600e-04, -1.09800e-03]]) +# Reaction index: Chemkin #329; RMG #13565 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2020); + +# Reaction 329 +chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.07800e+01, -1.39500e+00, -2.46300e-01, 2.01700e-02], + [ 3.54100e+01, 1.23300e+00, -2.99600e-01, -3.97700e-02], + [-6.69400e-02, 7.73700e-01, 8.04700e-02, -5.67400e-02], + [-4.91600e-01, 9.34900e-02, 1.40600e-01, 3.55400e-02], + [-1.80000e-01, -1.17600e-01, -6.19700e-03, 3.16100e-02], + [ 3.23100e-02, -2.99600e-02, -4.74200e-02, -1.86300e-02]]) +# Reaction index: Chemkin #330; RMG #14431 +# PDep reaction: PDepNetwork #103 +# Flux pairs: O2(16), C6H7O3(1959); C6H7O(1786), C6H7O3(1959); + +# Reaction 330 +chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> C6H7O3(1959) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.19800e+01, 6.37500e-01, -1.37100e-01, 2.47000e-03], + [-8.33700e-01, 8.45900e-01, -9.87100e-02, -3.48800e-02], + [-3.91500e-01, 3.15000e-01, 4.59700e-02, -3.17900e-02], + [-1.57800e-01, 7.33500e-02, 5.32400e-02, -3.99500e-03], + [-5.50800e-02, -2.23100e-03, 2.70200e-02, 7.51300e-03], + [-8.86900e-03, -2.34400e-02, 9.42400e-03, 7.72100e-03]]) +# Reaction index: Chemkin #331; RMG #15453 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C6H7O(1325); C3H6(177), C2H4(103); + +# Reaction 331 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.79300e+00, -1.31900e+00, -4.63600e-01, -3.12800e-02], + [ 1.31800e+01, 9.19800e-01, 2.44900e-01, -4.03500e-02], + [ 7.00800e-01, 1.56100e-01, 7.21600e-02, 1.34600e-02], + [ 1.15800e-01, 1.11000e-01, 3.18800e-02, -3.11100e-03], + [-1.38200e-02, 3.23800e-02, 2.82800e-02, 9.15500e-03], + [-3.79100e-02, -2.24400e-02, 7.21900e-03, 1.10400e-02]]) +# Reaction index: Chemkin #332; RMG #15454 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C8H10O(1422); C3H6(177), H_rad(19); + +# Reaction 332 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.04300e+01, -1.66400e+00, -9.14000e-03, -2.97200e-02], + [ 1.44200e+01, 8.76500e-01, -1.22700e-01, 6.11400e-02], + [ 6.93300e-01, 3.44300e-01, -1.10800e-01, -2.17700e-02], + [ 1.03900e-01, 1.61500e-01, 2.14100e-02, -4.47100e-02], + [-2.49400e-03, 4.61900e-02, 5.98500e-02, -1.47700e-02], + [-2.60600e-02, -9.18900e-03, 2.77900e-02, 4.97300e-03]]) +# Reaction index: Chemkin #333; RMG #15921 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), PB10(22); + +# Reaction 333 +chebyshev_reaction('C8H13O(1583) (+ M) <=> PB10(22) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.73300e+00, 1.41900e+00, -3.41400e-01, 1.74200e-02], + [-7.17400e-01, 1.25600e+00, -5.06600e-02, -6.49300e-02], + [-6.79600e-01, 5.38600e-01, 5.01200e-02, -1.48800e-02], + [-4.04200e-01, 2.39500e-01, 4.23200e-02, -1.33000e-03], + [-2.04600e-01, 7.50300e-02, 3.47800e-02, -1.69100e-03], + [-8.32600e-02, -1.71900e-03, 2.29600e-02, -3.60000e-05]]) +# Reaction index: Chemkin #334; RMG #15986 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), 2BF(1); + +# Reaction 334 +chebyshev_reaction('C8H13O(1583) (+ M) <=> H_rad(19) + 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.13500e+00, -1.60600e-01, -3.78700e-01, 6.11400e-03], + [ 2.67200e+00, 1.35400e+00, 4.65300e-02, -6.27400e-02], + [-1.95900e-01, 5.01900e-01, 1.03600e-01, -1.21400e-02], + [-2.02800e-01, 1.54000e-01, 7.09000e-02, 2.89300e-03], + [-1.47300e-01, 1.83700e-03, 3.72900e-02, 7.82500e-03], + [-8.34900e-02, -3.96700e-02, 1.12600e-02, 7.81100e-03]]) +# Reaction index: Chemkin #335; RMG #15868 +# PDep reaction: PDepNetwork #116 +# Flux pairs: 2BF(1), C8H12O(1300); H_rad(19), H_rad(19); + +# Reaction 335 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.23700e+01, -4.74200e-01, -2.26400e-01, -5.32400e-02], + [ 1.96900e+01, 4.05100e-01, 1.61900e-01, 1.09500e-02], + [-1.22600e+00, 7.24800e-02, 5.74800e-02, 3.01500e-02], + [-4.48000e-01, 3.44500e-03, 9.65500e-03, 1.09100e-02], + [-1.76600e-01, -1.30600e-02, -6.49700e-03, -9.15700e-04], + [-7.01700e-02, -1.19500e-02, -7.77700e-03, -3.58900e-03]]) +# Reaction index: Chemkin #336; RMG #15900 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1300); + +# Reaction 336 +chebyshev_reaction('C8H13O(1583) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51600e+01, 1.54500e+00, -2.11300e-01, -4.38000e-02], + [ 1.93900e+01, 4.05400e-01, 1.61200e-01, 1.03100e-02], + [-1.38900e+00, 6.22800e-02, 4.91700e-02, 2.46700e-02], + [-4.99500e-01, -4.21600e-03, 4.18400e-03, 7.67700e-03], + [-1.87100e-01, -1.19400e-02, -5.53200e-03, -2.98200e-04], + [-6.62400e-02, -7.23900e-03, -4.47300e-03, -1.75700e-03]]) +# Reaction index: Chemkin #337; RMG #17094 +# PDep reaction: PDepNetwork #189 +# Flux pairs: C6H7O(1912), C6H7O(1325); + +# Reaction 337 +chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.30400e+00, 6.06200e-01, -1.35500e-01, 5.41800e-03], + [ 4.17600e+00, 9.94600e-01, -1.84900e-01, -7.30200e-03], + [ 3.81100e-02, 5.76800e-01, -5.17600e-02, -2.35500e-02], + [-3.73800e-01, 2.52600e-01, 1.44000e-02, -1.56000e-02], + [-2.10000e-01, 8.19000e-02, 2.26000e-02, -2.59000e-03], + [-5.10700e-02, 1.12000e-02, 1.38700e-02, 2.85000e-03]]) +# Reaction index: Chemkin #338; RMG #17095 +# PDep reaction: PDepNetwork #189 +# Flux pairs: C6H7O(1912), C6H7O(1785); + +# Reaction 338 +chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1785) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.00000e-01, 5.82800e-01, -1.30700e-01, 5.07700e-03], + [ 5.01500e+00, 9.63500e-01, -1.81000e-01, -6.63800e-03], + [ 3.61900e-01, 5.69400e-01, -5.43500e-02, -2.25400e-02], + [-2.61200e-01, 2.56100e-01, 1.16300e-02, -1.57100e-02], + [-2.31200e-01, 8.63200e-02, 2.18700e-02, -3.19200e-03], + [-9.60900e-02, 1.40000e-02, 1.41200e-02, 2.55600e-03]]) +# Reaction index: Chemkin #339; RMG #17086 +# PDep reaction: PDepNetwork #189 +# Flux pairs: C6H7O(1912), C6H7O(1786); + +# Reaction 339 +chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.46600e+00, 2.08500e+00, -2.97500e-02, 1.94800e-03], + [ 1.15600e-01, 1.65400e-01, -4.95400e-02, 5.90600e-03], + [-2.70500e-01, 1.32800e-01, -3.79300e-02, 3.45000e-03], + [-1.45900e-01, 9.20300e-02, -2.37000e-02, 9.27000e-04], + [-4.79000e-02, 5.44700e-02, -1.17000e-02, -8.69600e-04], + [-7.78300e-03, 2.75600e-02, -3.93900e-03, -1.48500e-03]]) +# Reaction index: Chemkin #340; RMG #7687 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), P3-2(60); PB8(20), PC4H9(264); + +# Reaction 340 +chebyshev_reaction('PB8(20) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.66400e-01, 4.14500e-01, -7.47200e-02, -2.19600e-04], + [ 9.22000e+00, 6.77300e-01, -1.01900e-01, -7.27800e-03], + [-4.08600e-01, 3.75800e-01, -2.12900e-02, -1.28600e-02], + [-2.33000e-01, 1.46600e-01, 1.95100e-02, -8.06600e-03], + [-1.26800e-01, 4.66600e-02, 2.03400e-02, -1.34800e-03], + [-7.18000e-02, 1.66100e-02, 1.17700e-02, 9.19500e-04]]) +# Reaction index: Chemkin #341; RMG #8928 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), P3-2(60); PB9(21), PC4H9(264); + +# Reaction 341 +chebyshev_reaction('PB9(21) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.18400e+00, -6.06900e-01, -1.26200e-01, 3.01400e-02], + [ 9.93800e+00, 1.56000e+00, -5.96900e-02, -1.31500e-02], + [-3.05600e-01, 5.66400e-01, 1.04400e-02, -3.17500e-02], + [-3.19900e-01, 2.18700e-01, 3.40000e-02, -1.53900e-02], + [-1.83200e-01, 9.70000e-02, 3.37100e-02, -2.02900e-04], + [-8.23300e-02, 1.64100e-02, 1.71300e-02, 3.46300e-03]]) +# Reaction index: Chemkin #342; RMG #12320 +# PDep reaction: PDepNetwork #114 +# Flux pairs: 2BF(1), P3-2(60); H_rad(19), PC4H9(264); + +# Reaction 342 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.31700e+00, -1.22400e+00, -1.17200e-01, -1.25900e-03], + [ 3.06900e+00, 9.34800e-01, -5.59200e-02, -2.51700e-02], + [ 8.11600e-02, 2.04500e-01, 6.34700e-02, -9.71700e-03], + [-5.88200e-02, -2.04400e-02, 4.17700e-02, 7.15400e-03], + [-7.16500e-04, 8.96300e-04, 1.11600e-02, 5.71200e-03], + [-1.30900e-02, 1.86400e-02, 5.10700e-03, 2.11600e-03]]) +# Reaction index: Chemkin #343; RMG #13152 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), P3-2(60); C8H13O(1572), PC4H9(264); + +# Reaction 343 +chebyshev_reaction('C8H13O(1572) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.69700e-01, -7.74400e-01, -3.44100e-01, -2.91300e-02], + [ 5.58500e+00, 1.84400e+00, 6.43500e-02, -1.82900e-03], + [-4.91900e-01, 4.88900e-01, 4.11200e-02, -1.53200e-02], + [-3.17600e-01, 1.45600e-01, 4.41400e-02, -6.57800e-03], + [-1.15100e-01, 5.33100e-02, 3.91400e-02, 4.39800e-03], + [-5.30900e-02, -4.39200e-03, 1.82300e-02, 5.32500e-03]]) +# Reaction index: Chemkin #344; RMG #1023 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), NC3H7O2H(179); hydroperoxyl(17), O2(16); + +# Reaction 344 +reaction('hydroperoxyl(17) + NC3H7O2(178) <=> O2(16) + NC3H7O2H(179)', [1.750000e+10, 0.0, -3.275]) +# Reaction index: Chemkin #345; RMG #9410 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_2(6), 2BF(1); +# Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -36.0 to -36.0 kJ/mol. + +# Reaction 345 +reaction('NC3H7O2H(179) + 2BF_radical_2(6) <=> NC3H7O2(178) + 2BF(1)', [2.510000e-11, 6.77, -8.6]) +# Reaction index: Chemkin #346; RMG #9411 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_1(4), 2BF(1); +# Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -36.0 to -36.0 kJ/mol. + +# Reaction 346 +reaction('NC3H7O2H(179) + 2BF_radical_1(4) <=> NC3H7O2(178) + 2BF(1)', [2.510000e-11, 6.77, -8.6]) +# Reaction index: Chemkin #347; RMG #9412 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_3(8), 2BF(1); +# Estimated using template [ROOH_pri;C_rad/H/OneDeC] for rate rule [ROOH_pri;C_rad/H/CdCs] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 347 +reaction('NC3H7O2H(179) + 2BF_radical_3(8) <=> NC3H7O2(178) + 2BF(1)', [1.730000e-10, 6.3, -2.14]) +# Reaction index: Chemkin #348; RMG #9413 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_0(2), 2BF(1); +# Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -36.0 to -36.0 kJ/mol. + +# Reaction 348 +reaction('NC3H7O2H(179) + 2BF_radical_0(2) <=> NC3H7O2(178) + 2BF(1)', [2.510000e-11, 6.77, -8.6]) +# Reaction index: Chemkin #349; RMG #9414 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(10), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 349 +reaction('NC3H7O2H(179) + C8H11O(10) <=> NC3H7O2(178) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #350; RMG #9415 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(12), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 350 +reaction('NC3H7O2H(179) + C8H11O(12) <=> NC3H7O2(178) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #351; RMG #9416 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(14), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/NonDeO] +# Euclidian distance = 1.4142135623730951 +# family: H_Abstraction + +# Reaction 351 +reaction('NC3H7O2H(179) + C8H11O(14) <=> NC3H7O2(178) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #352; RMG #10332 +# Template reaction: H_Abstraction +# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_2(6); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 352 +reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_2(6)', [2.163867e-03, 4.29, 7.536]) +# Reaction index: Chemkin #353; RMG #10333 +# Template reaction: H_Abstraction +# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_1(4); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 353 +reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_1(4)', [2.163867e-03, 4.29, 7.536]) +# Reaction index: Chemkin #354; RMG #10334 +# Template reaction: H_Abstraction +# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 354 +reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_3(8)', [1.806000e-03, 4.34, 3.5]) +# Reaction index: Chemkin #355; RMG #10335 +# Template reaction: H_Abstraction +# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_0(2); +# Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 355 +reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_0(2)', [1.630301e-04, 4.81, 8.49]) +# Reaction index: Chemkin #356; RMG #10336 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(10), 2BF(1); +# Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 356 +reaction('NC3H7O2H(179) + C8H11O(10) <=> C3H6OOH1-3(195) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) +# Reaction index: Chemkin #357; RMG #10337 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(12), 2BF(1); +# Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 357 +reaction('NC3H7O2H(179) + C8H11O(12) <=> C3H6OOH1-3(195) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) +# Reaction index: Chemkin #358; RMG #10338 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(14), 2BF(1); +# Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 358 +reaction('NC3H7O2H(179) + C8H11O(14) <=> C3H6OOH1-3(195) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) +# Reaction index: Chemkin #359; RMG #16279 +# PDep reaction: PDepNetwork #50 +# Flux pairs: hydroperoxyl(17), NC3H7O2H(179); NC3H7(175), NC3H7O2H(179); + +# Reaction 359 +chebyshev_reaction('hydroperoxyl(17) + NC3H7(175) (+ M) <=> NC3H7O2H(179) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.10900e+01, 1.33000e-01, -3.57900e-02, 2.56500e-03], + [ 1.71200e-01, 2.48900e-01, -6.51800e-02, 3.86000e-03], + [-8.57300e-02, 2.03500e-01, -4.86200e-02, 8.18600e-04], + [-1.00100e-01, 1.43900e-01, -2.82000e-02, -2.26700e-03], + [-7.24200e-02, 8.58500e-02, -1.04300e-02, -3.90200e-03], + [-4.16200e-02, 4.05700e-02, 9.05200e-04, -3.67100e-03]]) +# Reaction index: Chemkin #360; RMG #16280 +# PDep reaction: PDepNetwork #50 +# Flux pairs: NC3H7(175), NC3H7O2(178); hydroperoxyl(17), H_rad(19); + +# Reaction 360 +chebyshev_reaction('hydroperoxyl(17) + NC3H7(175) (+ M) <=> H_rad(19) + NC3H7O2(178) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.00500e+00, -1.56900e+00, -7.46300e-02, 1.33000e-03], + [ 7.31700e+00, 7.37400e-01, -1.07000e-01, -6.02100e-03], + [ 6.06600e-01, 4.56200e-01, -2.39600e-02, -1.77800e-02], + [-9.06800e-04, 1.87000e-01, 3.28600e-02, -1.66600e-02], + [-7.66300e-02, 2.55000e-02, 4.15800e-02, -5.37100e-03], + [-4.70200e-02, -3.20100e-02, 2.30600e-02, 4.23600e-03]]) +# Reaction index: Chemkin #361; RMG #16281 +# PDep reaction: PDepNetwork #50 +# Flux pairs: NC3H7(175), C3H6OOH1-3(195); hydroperoxyl(17), H_rad(19); + +# Reaction 361 +chebyshev_reaction('hydroperoxyl(17) + NC3H7(175) (+ M) <=> H_rad(19) + C3H6OOH1-3(195) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.47800e+00, -1.38600e+00, -1.16200e-01, 1.18600e-02], + [ 1.16200e+01, 8.76900e-01, -8.42500e-02, -2.22700e-02], + [ 3.26400e-01, 3.87300e-01, 4.71300e-02, -3.10700e-02], + [-1.81700e-02, 8.44100e-02, 6.61200e-02, -6.74600e-03], + [-5.39800e-02, -2.52600e-02, 3.16800e-02, 1.03700e-02], + [-3.32300e-02, -3.80600e-02, 2.07300e-03, 1.05300e-02]]) +# Reaction index: Chemkin #362; RMG #16678 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), 2BF(1); + +# Reaction 362 +chebyshev_reaction('C8H12O(1363) (+ M) <=> 2BF(1) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.36900e+01, 6.90300e-01, -6.76300e-02, 7.50500e-03], + [ 1.52800e+01, 1.04300e+00, -5.61500e-02, -8.77400e-04], + [-1.21400e+00, 4.27600e-01, 3.64500e-02, -6.51300e-03], + [-5.66500e-01, 2.72500e-02, 3.87100e-02, 4.79300e-03], + [-1.64200e-01, -7.57000e-02, 5.02200e-04, 9.06200e-03], + [-7.48700e-03, -3.99600e-02, -1.71200e-02, 3.57700e-03]]) +# Reaction index: Chemkin #363; RMG #9082 +# PDep reaction: PDepNetwork #74 +# Flux pairs: NC3H7(175), C8H12O(1363); C5H5O(1326), C8H12O(1363); + +# Reaction 363 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.90700e-01, -9.75100e-01, -1.10600e-01, 1.55700e-02], + [ 5.18100e+00, 1.32000e+00, -6.15400e-02, 1.85100e-03], + [-3.12100e-01, 2.88300e-01, 3.94600e-02, 6.08200e-03], + [-3.42000e-01, -8.88200e-02, -1.56700e-02, 1.48400e-02], + [-1.07200e-01, -3.41400e-02, -4.63000e-02, 9.43200e-05], + [-1.40300e-02, 4.40500e-02, -1.95100e-02, -9.20800e-03]]) +# Reaction index: Chemkin #364; RMG #9380 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), C8H12O(1363); + +# Reaction 364 +chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.12000e+00, 5.95000e-01, -1.43500e-01, -1.14400e-02], + [ 1.31800e+01, 9.87500e-01, -2.01100e-01, -1.84700e-02], + [ 1.52700e-01, 5.38300e-01, -3.30500e-02, -3.77500e-03], + [-8.85900e-02, 1.41800e-01, 6.83200e-02, 1.30600e-02], + [-1.44900e-01, -3.30900e-02, 5.79900e-02, 1.69000e-02], + [-1.10400e-01, -2.81000e-02, 3.10900e-03, 5.86100e-03]]) +# Reaction index: Chemkin #365; RMG #9527 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), C8H12O(1363); + +# Reaction 365 +chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.65600e+00, 2.11400e+00, -4.29500e-02, 8.90100e-03], + [ 1.53200e+00, 2.10300e-01, -7.69000e-02, 1.47300e-02], + [-1.54700e-01, 1.66100e-01, -5.46800e-02, 7.47800e-03], + [-9.64000e-02, 1.12900e-01, -2.96200e-02, 2.54800e-04], + [-6.09900e-02, 6.71600e-02, -1.06000e-02, -3.83400e-03], + [-3.69500e-02, 3.65100e-02, -6.55400e-04, -4.39700e-03]]) +# Reaction index: Chemkin #366; RMG #10839 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), C8H12O(1363); + +# Reaction 366 +chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.63200e+00, 1.67900e+00, -2.86600e-01, -2.69400e-02], + [ 1.45600e-01, 7.84000e-01, 4.57800e-02, 8.18600e-03], + [-1.12200e-01, 2.12900e-01, -3.31100e-02, 2.79900e-02], + [-1.19300e-01, 1.03700e-01, -2.15900e-02, -3.70300e-03], + [-7.14600e-02, 7.69100e-02, 1.19700e-02, -1.06100e-02], + [-4.72800e-02, 3.75800e-02, 1.51300e-02, -3.37200e-03]]) +# Reaction index: Chemkin #367; RMG #11497 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), C8H12O(1363); + +# Reaction 367 +chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.77400e+00, 3.53700e-01, -2.14300e-01, -4.40100e-02], + [ 7.09300e+00, 1.05700e+00, -3.44300e-02, 2.57400e-02], + [-5.11200e-01, 4.79200e-01, -4.55600e-03, -5.96000e-03], + [-2.84100e-01, 1.61200e-01, 3.45900e-02, -4.63400e-03], + [-1.45300e-01, 2.88700e-02, 1.83200e-02, 4.29200e-03], + [-7.53800e-02, 9.59800e-03, 2.95500e-03, 6.32700e-03]]) +# Reaction index: Chemkin #368; RMG #12077 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), C8H12O(1363); + +# Reaction 368 +chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.19500e+00, 2.08700e+00, -3.36900e-02, 7.30700e-03], + [ 1.32000e+00, 1.63100e-01, -6.20000e-02, 1.28100e-02], + [-1.30600e-01, 1.35200e-01, -4.81000e-02, 8.23000e-03], + [-7.75500e-02, 9.91200e-02, -3.08800e-02, 3.01800e-03], + [-5.19900e-02, 6.46900e-02, -1.56600e-02, -8.85300e-04], + [-3.33400e-02, 3.80700e-02, -5.38200e-03, -2.66400e-03]]) +# Reaction index: Chemkin #369; RMG #16684 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), C8H12O(1339); + +# Reaction 369 +chebyshev_reaction('C8H12O(1363) (+ M) <=> C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.18600e+01, 1.95000e-01, -6.18600e-02, 1.32100e-02], + [ 1.53400e+01, 3.56200e-01, -1.07600e-01, 2.09000e-02], + [ 7.41600e-02, 2.73300e-01, -6.96400e-02, 8.74700e-03], + [-1.09800e-01, 1.79100e-01, -3.07500e-02, -1.73500e-03], + [-1.01000e-01, 1.03400e-01, -5.48100e-03, -5.88500e-03], + [-6.55700e-02, 5.55200e-02, 4.50100e-03, -4.74000e-03]]) +# Reaction index: Chemkin #370; RMG #16299 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C5H5O(2020); NC3H7(175), NC3H7(175); + +# Reaction 370 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.67700e+00, -2.04800e+00, -2.22500e-01, -3.29700e-03], + [ 1.23200e+01, 1.01400e+00, 4.48400e-02, 2.11600e-02], + [ 8.94600e-02, 1.62500e-01, -7.26300e-02, 5.68900e-03], + [-2.64100e-01, 9.15100e-02, -1.79800e-02, -3.14900e-02], + [-1.34100e-01, 6.63300e-02, 3.59500e-02, -1.35200e-02], + [-2.55900e-02, 2.61500e-02, 2.21100e-02, 2.68400e-03]]) +# Reaction index: Chemkin #371; RMG #16330 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2020); + +# Reaction 371 +chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.71500e+01, -9.49200e-01, -3.47400e-01, 6.25700e-03], + [ 2.13400e+01, 1.63800e+00, -1.20700e-02, -4.32200e-02], + [-8.95300e-02, 3.42200e-01, 9.07800e-02, 2.72100e-02], + [-3.04600e-01, -6.79200e-02, -1.81800e-02, 1.13300e-03], + [-9.06900e-02, 1.43600e-02, -9.13200e-03, -1.18800e-02], + [-1.79400e-02, 5.77100e-02, 1.04400e-02, -7.01600e-03]]) +# Reaction index: Chemkin #372; RMG #16361 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2020); + +# Reaction 372 +chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.72500e+00, 3.30600e-01, -8.96800e-02, 1.07600e-02], + [ 1.01800e+01, 5.56100e-01, -1.31900e-01, 7.75100e-03], + [ 1.83700e-01, 3.32700e-01, -4.13000e-02, -1.31000e-02], + [-2.28000e-01, 1.38200e-01, 2.06000e-02, -1.92200e-02], + [-1.39200e-01, 4.06300e-02, 3.19200e-02, -1.06700e-02], + [-2.55600e-02, 1.67300e-02, 1.64300e-02, -4.26500e-04]]) +# Reaction index: Chemkin #373; RMG #16392 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2020); + +# Reaction 373 +chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.43800e+00, 6.24700e-02, -2.66600e-01, -3.50900e-02], + [ 5.60700e+00, 9.85400e-01, 1.36800e-02, 2.38600e-02], + [ 3.97400e-01, 2.81400e-01, -3.41600e-02, -7.80400e-03], + [-2.52300e-01, 9.16400e-02, 2.47300e-02, -2.53400e-02], + [-1.48800e-01, 3.39800e-02, 4.11300e-02, -6.55500e-03], + [-3.32800e-02, 1.65500e-02, 1.52100e-02, 4.33100e-03]]) +# Reaction index: Chemkin #374; RMG #16423 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2020); + +# Reaction 374 +chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.76400e+00, -4.75300e-01, -3.45600e-01, -3.15800e-02], + [ 1.77600e+01, 9.94100e-01, 7.57700e-02, 4.80500e-03], + [-1.15100e-01, 2.39900e-01, -4.69400e-03, 3.17600e-02], + [-2.95800e-01, 8.94600e-02, -1.37300e-02, -1.71600e-03], + [-2.15900e-01, 6.27400e-02, 8.87600e-03, -1.39700e-02], + [-8.64900e-02, 3.48300e-02, 1.26800e-02, -5.09500e-03]]) +# Reaction index: Chemkin #375; RMG #16454 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2020); + +# Reaction 375 +chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.49300e+00, 3.01600e-01, -8.50300e-02, 1.13000e-02], + [ 1.23200e+01, 5.12600e-01, -1.28600e-01, 1.01000e-02], + [ 2.34400e-02, 3.18300e-01, -4.75600e-02, -1.00300e-02], + [-2.40500e-01, 1.43000e-01, 1.17900e-02, -1.79000e-02], + [-1.36900e-01, 4.85600e-02, 2.72400e-02, -1.16800e-02], + [-2.50200e-02, 2.00400e-02, 1.63100e-02, -2.08500e-03]]) +# Reaction index: Chemkin #376; RMG #16485 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2020); + +# Reaction 376 +chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.61100e+01, -1.36900e+00, -1.65600e-01, 2.98800e-02], + [ 2.76000e+01, 1.00500e+00, -2.14200e-01, 2.11700e-02], + [ 5.12300e-02, 5.38400e-01, -3.63800e-02, -2.09500e-02], + [-3.30300e-01, 1.94500e-01, 5.14900e-02, -2.46800e-02], + [-2.21300e-01, 5.70400e-02, 4.44700e-02, -6.82200e-03], + [-8.36900e-02, 3.36600e-02, 1.10400e-02, 4.86300e-03]]) +# Reaction index: Chemkin #377; RMG #16583 +# Template reaction: Disproportionation +# Flux pairs: NC3H7O2(178), NC3H7O2H(179); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + +# Reaction 377 +reaction('NC3H7O2(178) + PB8(20) <=> NC3H7O2H(179) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #378; RMG #16586 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 378 +reaction('C3H6OOH1-3(195) + PB8(20) <=> NC3H7O2H(179) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #379; RMG #16587 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); NC3H7O2(178), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 379 +reaction('NC3H7O2(178) + PB9(21) <=> NC3H7O2H(179) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #380; RMG #16590 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 380 +reaction('C3H6OOH1-3(195) + PB9(21) <=> NC3H7O2H(179) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #381; RMG #16591 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); NC3H7O2(178), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 381 +reaction('NC3H7O2(178) + PB10(22) <=> NC3H7O2H(179) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #382; RMG #16594 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 382 +reaction('C3H6OOH1-3(195) + PB10(22) <=> NC3H7O2H(179) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #383; RMG #16601 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 383 +reaction('hydroperoxyl(17) + C3H6OOH1-3(195) <=> O2(16) + NC3H7O2H(179)', [3.062323e+00, 3.295, 9.354]) +# Reaction index: Chemkin #384; RMG #16610 +# PDep reaction: PDepNetwork #177 +# Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), NC3H7O2(178); + +# Reaction 384 +chebyshev_reaction('NC3H7O2H(179) (+ M) <=> H_rad(19) + NC3H7O2(178) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.06100e+01, 2.74300e-01, -6.39400e-02, 3.86800e-03], + [ 2.58400e+01, 4.90700e-01, -1.05700e-01, 2.52300e-03], + [-2.56000e-01, 3.51500e-01, -5.67600e-02, -6.84800e-03], + [-1.92000e-01, 1.97700e-01, -1.10000e-02, -1.16300e-02], + [-1.04200e-01, 8.00000e-02, 1.37000e-02, -9.40700e-03], + [-4.27800e-02, 1.35500e-02, 1.79200e-02, -3.80300e-03]]) +# Reaction index: Chemkin #385; RMG #16611 +# PDep reaction: PDepNetwork #177 +# Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), C3H6OOH1-3(195); + +# Reaction 385 +chebyshev_reaction('NC3H7O2H(179) (+ M) <=> H_rad(19) + C3H6OOH1-3(195) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.65000e+01, 4.98500e-01, -1.16800e-01, 1.32000e-02], + [ 3.09500e+01, 7.38800e-01, -1.13000e-01, -1.50200e-02], + [-4.04500e-01, 3.76700e-01, 5.47500e-03, -3.09700e-02], + [-2.27500e-01, 1.28100e-01, 4.46600e-02, -1.65900e-02], + [-9.51000e-02, 1.28900e-02, 3.37200e-02, 2.90300e-04], + [-2.66400e-02, -2.13700e-02, 1.30400e-02, 6.76400e-03]]) +# Reaction index: Chemkin #386; RMG #16615 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2020); + +# Reaction 386 +chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44400e+01, 2.01400e-01, -7.00600e-02, 1.34100e-02], + [ 2.27200e+01, 3.49500e-01, -1.12800e-01, 1.71100e-02], + [-3.27100e-01, 2.33900e-01, -5.73400e-02, -1.04400e-04], + [-1.56800e-01, 1.23500e-01, -1.12000e-02, -1.05400e-02], + [-7.62600e-02, 5.61400e-02, 8.56000e-03, -1.03100e-02], + [-4.15100e-02, 2.83700e-02, 8.63200e-03, -4.85800e-03]]) +# Reaction index: Chemkin #387; RMG #1015 +# Library reaction: CurranPentane +# Flux pairs: NC3H7(175), NC3H7O(261); hydroperoxyl(17), OH_rad(18); + +# Reaction 387 +reaction('hydroperoxyl(17) + NC3H7(175) <=> OH_rad(18) + NC3H7O(261)', [7.000000e+12, 0.0, -1.0]) +# Reaction index: Chemkin #388; RMG #1046 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7O2(178), O2(16); NC3H7O2(178), NC3H7O(261); + +# Reaction 388 +reaction('NC3H7O2(178) + NC3H7O2(178) => O2(16) + NC3H7O(261) + NC3H7O(261)', [1.400000e+16, -1.61, 1.86]) +# Reaction index: Chemkin #389; RMG #1056 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7(175), NC3H7O(261); + +# Reaction 389 +reaction('NC3H7(175) + NC3H7O2(178) <=> NC3H7O(261) + NC3H7O(261)', [7.000000e+12, 0.0, -1.0]) +# Reaction index: Chemkin #390; RMG #1058 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2H(179), OH_rad(18); NC3H7O2H(179), NC3H7O(261); +# Ea raised from 177.8 to 178.9 kJ/mol to match endothermicity of reaction. + +# Reaction 390 +reaction('NC3H7O2H(179) <=> OH_rad(18) + NC3H7O(261)', [1.500000e+16, 0.0, 42.755]) +# Reaction index: Chemkin #391; RMG #16681 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), C8H12O(1331); + +# Reaction 391 +chebyshev_reaction('C8H12O(1363) (+ M) <=> C8H12O(1331) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.83000e+01, 1.53800e+00, -3.23000e-01, -2.66400e-02], + [ 2.41800e+01, 1.18200e+00, 1.65700e-01, 3.58800e-02], + [-2.30400e-01, 1.23000e-01, -5.16800e-02, 2.91300e-02], + [-1.86300e-01, 4.70900e-02, -4.90700e-02, -1.61600e-02], + [-5.67700e-02, 5.94000e-02, 3.95700e-04, -1.85200e-02], + [-1.52100e-02, 4.09100e-02, 1.42500e-02, -5.47500e-03]]) +# Reaction index: Chemkin #392; RMG #16683 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), C8H12O(1531); + +# Reaction 392 +chebyshev_reaction('C8H12O(1363) (+ M) <=> C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.09200e+01, 2.12500e+00, -4.53900e-02, 9.00200e-03], + [ 1.72600e+01, 2.31400e-01, -8.09200e-02, 1.47100e-02], + [ 1.28000e-01, 1.81400e-01, -5.66700e-02, 6.97900e-03], + [-3.83200e-02, 1.21700e-01, -2.95600e-02, -5.88500e-04], + [-6.03200e-02, 7.09600e-02, -9.32900e-03, -4.66900e-03], + [-3.81900e-02, 3.74300e-02, 8.67500e-04, -4.93200e-03]]) +# Reaction index: Chemkin #393; RMG #16685 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(1347); + +# Reaction 393 +chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.59900e+01, 2.64900e-01, -8.23400e-02, 1.31600e-02], + [ 2.45500e+01, 4.50800e-01, -1.25700e-01, 1.34200e-02], + [ 2.36900e-02, 2.83600e-01, -5.10300e-02, -6.97400e-03], + [-7.25500e-02, 1.33800e-01, 4.11300e-03, -1.59700e-02], + [-6.09400e-02, 5.21400e-02, 2.05100e-02, -1.15500e-02], + [-3.91500e-02, 2.54400e-02, 1.32100e-02, -3.18600e-03]]) +# Reaction index: Chemkin #394; RMG #16686 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), C2H5(127); C8H12O(1363), C6H7O(1325); + +# Reaction 394 +chebyshev_reaction('C8H12O(1363) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.11800e+01, -7.42900e-01, -1.60900e-01, 2.22800e-02], + [ 2.01200e+01, 1.29900e+00, -1.87300e-02, -8.63100e-03], + [-3.14800e-01, 1.51300e-01, 3.06500e-02, 1.80900e-02], + [-2.92300e-01, -6.08300e-02, -5.21400e-02, 1.06400e-02], + [-1.00000e-01, 3.16700e-02, -3.84500e-02, -1.29900e-02], + [-2.85500e-02, 5.98100e-02, 3.30800e-03, -1.12900e-02]]) +# Reaction index: Chemkin #395; RMG #16688 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_2(6); + +# Reaction 395 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.68000e+01, -4.06700e-01, -2.20300e-01, 1.72600e-02], + [ 2.29300e+01, 1.13200e+00, 5.58000e-02, -6.96600e-03], + [-4.22500e-02, 1.16300e-01, -2.77400e-02, 2.92700e-02], + [-1.57100e-01, 2.37000e-02, -6.05400e-02, -1.14300e-02], + [-7.17400e-02, 6.83000e-02, -3.91600e-03, -2.06500e-02], + [-3.37800e-02, 5.09900e-02, 1.95900e-02, -5.21600e-03]]) +# Reaction index: Chemkin #396; RMG #16689 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_1(4); + +# Reaction 396 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.66900e+01, -4.52600e-01, -2.14400e-01, 1.96500e-02], + [ 2.25200e+01, 1.16800e+00, 4.67800e-02, -1.01300e-02], + [-8.45100e-02, 1.15800e-01, -1.87000e-02, 2.90600e-02], + [-1.75400e-01, 1.39300e-02, -6.23400e-02, -8.22400e-03], + [-7.50400e-02, 6.69900e-02, -8.31500e-03, -2.07600e-02], + [-3.33700e-02, 5.31900e-02, 1.89400e-02, -6.22100e-03]]) +# Reaction index: Chemkin #397; RMG #16690 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_3(8); + +# Reaction 397 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.27200e+01, -8.18400e-01, -1.40000e-01, 1.91200e-02], + [ 1.98600e+01, 1.35900e+00, -4.64900e-02, -3.54600e-03], + [-1.65400e-01, 2.06300e-01, 3.50700e-02, 1.16000e-02], + [-2.52900e-01, -7.36000e-02, -4.10900e-02, 1.21200e-02], + [-7.73000e-02, 1.95200e-02, -4.34800e-02, -9.59400e-03], + [-1.71900e-02, 6.43200e-02, -1.93000e-03, -1.21200e-02]]) +# Reaction index: Chemkin #398; RMG #16691 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_0(2); + +# Reaction 398 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.73100e+01, -3.46600e-01, -2.25600e-01, 1.34400e-02], + [ 2.32600e+01, 1.09000e+00, 6.34200e-02, -1.48000e-03], + [-3.90900e-02, 1.18700e-01, -3.89600e-02, 2.81500e-02], + [-1.50400e-01, 3.62800e-02, -5.69700e-02, -1.55700e-02], + [-7.28300e-02, 6.99000e-02, 2.02800e-03, -2.02000e-02], + [-3.63500e-02, 4.80200e-02, 2.03700e-02, -3.92700e-03]]) +# Reaction index: Chemkin #399; RMG #16692 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(10); + +# Reaction 399 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.68300e+01, 2.51900e-01, -1.42300e-01, -3.77200e-04], + [ 2.83200e+01, 5.73500e-01, -8.43600e-02, 3.07200e-02], + [-3.44000e-01, 2.84200e-01, -3.12400e-02, -1.12300e-02], + [-4.58600e-02, 7.33200e-02, -2.77500e-03, -2.72500e-02], + [-9.19000e-02, 5.23800e-02, 3.00000e-02, -7.48500e-03], + [-6.18500e-02, 3.01000e-02, 1.37000e-02, 1.04900e-03]]) +# Reaction index: Chemkin #400; RMG #16693 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(12); + +# Reaction 400 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.06900e+01, 3.20500e-01, -1.00900e-01, 1.76800e-02], + [ 2.74700e+01, 4.97100e-01, -1.27300e-01, 8.14600e-03], + [-2.40000e-01, 2.87400e-01, -3.83400e-02, -1.32600e-02], + [-1.22400e-01, 1.19200e-01, 1.74900e-02, -1.86900e-02], + [-7.51600e-02, 4.44600e-02, 2.44800e-02, -9.82400e-03], + [-4.80700e-02, 2.60600e-02, 1.14500e-02, -8.37300e-04]]) +# Reaction index: Chemkin #401; RMG #16694 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(14); + +# Reaction 401 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.51400e+01, 1.89000e-01, -1.81700e-01, -2.05000e-02], + [ 2.84500e+01, 6.16400e-01, -5.63600e-02, 4.42600e-02], + [-2.90300e-01, 2.95500e-01, -2.37500e-02, -6.93000e-03], + [-3.47100e-02, 7.64200e-02, -1.00500e-03, -2.58000e-02], + [-9.12100e-02, 4.89200e-02, 2.75500e-02, -8.73400e-03], + [-6.21000e-02, 2.63800e-02, 1.13000e-02, -1.89800e-04]]) +# Reaction index: Chemkin #402; RMG #264 +# Library reaction: CurranPentane +# Flux pairs: R1_44(40), CH2O(86); O2(16), OH_rad(18); + +# Reaction 402 +reaction('O2(16) + R1_44(40) <=> OH_rad(18) + CH2O(86)', [2.641000e+00, 3.283, 8.105]) +# Reaction index: Chemkin #403; RMG #415 +# Library reaction: CurranPentane +# Flux pairs: C2H4(103), CH2O(86); OH_rad(18), R1_44(40); + +# Reaction 403 +pdep_arrhenius('OH_rad(18) + C2H4(103) <=> CH2O(86) + R1_44(40)', + [(0.01, 'atm'), 5.350000e+00, 2.92, -1.733], + [(0.025, 'atm'), 3.190000e+01, 2.71, -1.172], + [(0.1, 'atm'), 5.550000e+02, 2.36, -0.181], + [(1.0, 'atm'), 1.780000e+05, 1.68, 2.06], + [(10.0, 'atm'), 2.370000e+09, 0.56, 6.007], + [(100.0, 'atm'), 2.760000e+13, -0.5, 11.455]) +# Reaction index: Chemkin #404; RMG #705 +# Library reaction: CurranPentane +# Flux pairs: C3H6OOH1-3(195), OH_rad(18); C3H6OOH1-3(195), CH2O(86); C3H6OOH1-3(195), C2H4(103); + +# Reaction 404 +reaction('C3H6OOH1-3(195) => OH_rad(18) + CH2O(86) + C2H4(103)', [2.890000e+09, 1.3, 26.7]) +# Reaction index: Chemkin #405; RMG #1060 +# Library reaction: CurranPentane +# Flux pairs: CH2O(86), NC3H7O(261); C2H5(127), NC3H7O(261); + +# Reaction 405 +reaction('CH2O(86) + C2H5(127) <=> NC3H7O(261)', [1.000000e+11, 0.0, 3.496]) +# Reaction index: Chemkin #406; RMG #4292 +# Library reaction: JetSurF2.0 +# Flux pairs: C2H5(127), CH2O(86); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), R1_44(40); + +# Reaction 406 +reaction('hydroperoxyl(17) + C2H5(127) <=> OH_rad(18) + CH2O(86) + R1_44(40)', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #407; RMG #4318 +# Library reaction: JetSurF2.0 +# Flux pairs: NC3H7(175), C2H5(127); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); + +# Reaction 407 +reaction('hydroperoxyl(17) + NC3H7(175) <=> OH_rad(18) + CH2O(86) + C2H5(127)', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #408; RMG #4349 +# Library reaction: JetSurF2.0 +# Flux pairs: PC4H9(264), NC3H7(175); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); + +# Reaction 408 +reaction('hydroperoxyl(17) + PC4H9(264) <=> OH_rad(18) + CH2O(86) + NC3H7(175)', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #409; RMG #17038 +# PDep reaction: PDepNetwork #185 +# Flux pairs: 2BF(1), C8H12O(1334); OH_rad(18), OH_rad(18); + +# Reaction 409 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1334) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.17800e+01, -6.10900e-04, -4.26100e-04, -2.40300e-04], + [ 2.55700e+01, -4.62500e-04, -3.22500e-04, -1.81800e-04], + [ 1.57300e-01, -1.43200e-04, -9.97900e-05, -5.62200e-05], + [-1.85500e-02, -1.39100e-05, -9.67800e-06, -5.43500e-06], + [-3.22500e-02, 2.68400e-05, 1.87200e-05, 1.05600e-05], + [-1.89900e-02, 2.96400e-05, 2.06600e-05, 1.16400e-05]]) +# Reaction index: Chemkin #410; RMG #17039 +# PDep reaction: PDepNetwork #185 +# Flux pairs: 2BF(1), C8H12O(1300); OH_rad(18), OH_rad(18); + +# Reaction 410 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.12800e+01, -8.56500e-03, -5.62300e-03, -3.01100e-03], + [ 2.56800e+01, -7.42200e-03, -5.42700e-03, -3.07800e-03], + [ 2.96700e-01, -2.78300e-03, -1.93500e-03, -1.12200e-03], + [ 5.48500e-02, 2.12000e-03, 1.46600e-03, 8.14600e-04], + [-1.27800e-02, 3.37200e-03, 2.31400e-03, 1.27900e-03], + [-8.03800e-03, 2.13200e-03, 1.47100e-03, 8.06200e-04]]) +# Reaction index: Chemkin #411; RMG #17040 +# PDep reaction: PDepNetwork #185 +# Flux pairs: 2BF(1), C8H12O(1363); OH_rad(18), OH_rad(18); + +# Reaction 411 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1363) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.97700e+01, -5.30600e-04, -3.70100e-04, -2.08800e-04], + [ 3.78500e+01, -4.16500e-04, -2.90400e-04, -1.63800e-04], + [ 6.41900e-01, -1.22300e-04, -8.52300e-05, -4.80300e-05], + [ 1.14000e-01, -6.51500e-06, -4.52900e-06, -2.53800e-06], + [ 2.05900e-03, 2.49700e-05, 1.74100e-05, 9.81800e-06], + [-8.86300e-03, 2.39200e-05, 1.66700e-05, 9.39500e-06]]) +# Reaction index: Chemkin #412; RMG #17041 +# PDep reaction: PDepNetwork #185 +# Flux pairs: 2BF(1), C8H12O(1339); OH_rad(18), OH_rad(18); + +# Reaction 412 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1339) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.76900e+01, -4.84200e-04, -3.37700e-04, -1.90500e-04], + [ 5.29500e+01, -3.76400e-04, -2.62500e-04, -1.48000e-04], + [ 5.63000e-01, -1.06500e-04, -7.42800e-05, -4.18600e-05], + [ 1.07600e-01, -3.40000e-06, -2.36000e-06, -1.31900e-06], + [ 8.70100e-03, 2.27400e-05, 1.58600e-05, 8.94400e-06], + [-5.06100e-03, 2.07000e-05, 1.44300e-05, 8.13600e-06]]) +# Reaction index: Chemkin #413; RMG #113859 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), 2BF_radical_3(8); C6H6O(1445), 2BF_radical_3(8); + +# Reaction 413 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.10800e+00, 2.43400e-01, -6.42600e-02, 2.37700e-03], + [ 1.18400e+00, 4.36400e-01, -1.09400e-01, 1.32000e-03], + [-5.43100e-02, 3.12200e-01, -6.44400e-02, -5.68500e-03], + [-9.79900e-02, 1.74200e-01, -1.96200e-02, -1.00200e-02], + [-5.90700e-02, 7.19200e-02, 6.25500e-03, -8.78700e-03], + [-2.62000e-02, 1.96500e-02, 1.19200e-02, -4.26200e-03]]) +# Reaction index: Chemkin #414; RMG #113857 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), 2BF_radical_0(2); C6H6O(1445), 2BF_radical_0(2); + +# Reaction 414 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.72800e+00, -1.11600e+00, -5.33500e-01, -2.87500e-02], + [ 7.07500e+00, 1.28000e+00, 6.10700e-02, -2.26900e-02], + [ 4.94900e-01, 5.65000e-01, -2.28300e-02, -2.23000e-02], + [-4.58000e-02, 3.41200e-01, 2.67700e-02, -1.33500e-02], + [-1.19700e-01, 1.03600e-01, 3.76000e-02, -9.41900e-03], + [-7.71400e-02, -1.29400e-02, 2.65100e-02, -3.37700e-03]]) +# Reaction index: Chemkin #415; RMG #113858 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), 2BF_radical_1(4); C6H6O(1445), 2BF_radical_1(4); + +# Reaction 415 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.87100e+00, -3.78400e-01, -3.70400e-01, -6.49400e-02], + [ 7.45400e+00, 1.02500e+00, 6.23600e-02, 8.78900e-03], + [ 4.35500e-01, 3.66500e-01, -3.54900e-02, 2.60200e-02], + [ 1.30400e-02, 2.49900e-01, -8.54700e-03, -1.08800e-02], + [-1.45100e-01, 1.16200e-01, 2.39900e-02, -1.91900e-02], + [-1.07700e-01, 8.98800e-03, 2.31800e-02, -1.02500e-02]]) +# Reaction index: Chemkin #416; RMG #113856 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), 2BF_radical_2(6); C6H6O(1445), 2BF_radical_2(6); + +# Reaction 416 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.72900e+00, -3.92900e-02, -1.91200e-01, -5.03700e-02], + [ 3.01900e+00, 4.54300e-01, -4.73800e-02, 2.68300e-02], + [ 9.61700e-02, 3.38300e-01, -5.61700e-02, 1.03800e-02], + [-7.36100e-02, 2.50500e-01, -2.63400e-02, -7.69400e-04], + [-9.60800e-02, 1.25000e-01, -1.13500e-02, -1.12500e-02], + [-5.54300e-02, 3.88600e-02, 3.15400e-03, -1.34300e-02]]) +# Reaction index: Chemkin #417; RMG #8557 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C2H5(127); C8H11O(10), C6H6O(1445); + +# Reaction 417 +chebyshev_reaction('C8H11O(10) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.30700e-01, -2.96100e-01, -3.59400e-01, -8.08300e-02], + [ 5.58300e+00, 8.11400e-01, 2.98600e-02, 4.37400e-02], + [ 2.00200e-01, 4.31000e-01, -3.92100e-02, 1.00400e-02], + [-6.41000e-02, 2.49100e-01, -6.40200e-03, -1.21100e-02], + [-8.83200e-02, 8.41200e-02, 1.09400e-02, -2.01500e-02], + [-7.26100e-02, 8.15000e-03, 2.03600e-02, -1.39400e-02]]) +# Reaction index: Chemkin #418; RMG #8698 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C2H5(127); C8H11O(12), C6H6O(1445); + +# Reaction 418 +chebyshev_reaction('C8H11O(12) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.88700e-02, -1.01900e+00, -4.57600e-01, -9.39000e-02], + [ 6.35400e+00, 1.63200e+00, 1.99400e-02, 1.52100e-02], + [ 4.02100e-01, 3.06200e-01, 3.28900e-02, 1.63500e-02], + [-3.01500e-02, 1.67200e-01, -8.20200e-03, 3.21900e-04], + [-2.03400e-01, 1.06800e-01, 9.57100e-03, -1.50900e-02], + [-1.31900e-01, 2.78400e-02, 2.62700e-02, -9.74500e-03]]) +# Reaction index: Chemkin #419; RMG #8836 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C2H5(127); C8H11O(14), C6H6O(1445); + +# Reaction 419 +chebyshev_reaction('C8H11O(14) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.18800e+00, -1.26200e+00, -2.00400e-01, -2.70100e-02], + [ 6.09700e+00, 1.47900e+00, -1.08400e-01, 1.55400e-02], + [ 1.06400e-01, 7.32300e-01, -3.38500e-02, -3.03500e-02], + [-3.63900e-01, 2.40400e-01, 2.62300e-02, -1.79000e-02], + [-2.83500e-01, 4.59900e-02, 2.56300e-02, 4.54600e-03], + [-8.47400e-02, 1.56100e-02, 8.01000e-03, 8.12500e-03]]) +# Reaction index: Chemkin #420; RMG #9858 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H6O(1445); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 420 +reaction('O2(16) + C6H7O(1325) <=> hydroperoxyl(17) + C6H6O(1445)', [4.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #421; RMG #9893 +# PDep reaction: PDepNetwork #90 +# Flux pairs: C6H7O(1325), H_rad(19); C6H7O(1325), C6H6O(1445); + +# Reaction 421 +chebyshev_reaction('C6H7O(1325) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.08800e+00, 2.74300e-01, -9.27700e-02, 1.47900e-02], + [ 1.00300e+01, 3.67700e-01, -8.51900e-02, -6.85500e-03], + [-1.12900e-01, 2.44100e-01, -3.51100e-02, -1.18000e-02], + [-1.49900e-01, 1.90600e-01, -2.56200e-02, -5.41300e-03], + [-1.08500e-01, 1.11800e-01, -3.00300e-03, -7.04300e-03], + [-4.84100e-02, 3.03000e-02, 1.59800e-02, -6.07000e-03]]) +# Reaction index: Chemkin #422; RMG #10060 +# PDep reaction: PDepNetwork #92 +# Flux pairs: C6H7O(1785), H_rad(19); C6H7O(1785), C6H6O(1445); + +# Reaction 422 +chebyshev_reaction('C6H7O(1785) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.25900e+00, 2.73200e-01, -9.44800e-02, 1.62200e-02], + [ 1.10700e+01, 3.69700e-01, -8.99300e-02, -4.17800e-03], + [ 4.81600e-03, 2.43600e-01, -3.67300e-02, -1.15100e-02], + [-9.56100e-02, 1.86100e-01, -2.42600e-02, -6.45600e-03], + [-1.35700e-01, 1.08000e-01, -1.68300e-03, -7.92100e-03], + [-9.20100e-02, 2.99900e-02, 1.61400e-02, -6.52200e-03]]) +# Reaction index: Chemkin #423; RMG #11250 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 423 +reaction('O2(16) + C6H7O(1786) <=> hydroperoxyl(17) + C6H6O(1445)', [4.338000e+13, 0.0, 22.973]) +# Reaction index: Chemkin #424; RMG #11260 +# PDep reaction: PDepNetwork #99 +# Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(1445); + +# Reaction 424 +chebyshev_reaction('C6H7O(1786) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.17400e+00, 1.64500e-01, -4.90500e-02, 3.73700e-03], + [ 1.52500e+01, 3.00100e-01, -8.70600e-02, 5.02900e-03], + [-5.76000e-02, 2.23600e-01, -5.87000e-02, -3.66000e-04], + [-8.24400e-02, 1.30700e-01, -2.64200e-02, -4.86400e-03], + [-4.69000e-02, 5.76900e-02, -4.53900e-03, -5.72200e-03], + [-1.99500e-02, 1.88900e-02, 3.67400e-03, -3.90500e-03]]) +# Reaction index: Chemkin #425; RMG #113855 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), C8H11O(1433); C6H6O(1445), C8H11O(1433); + +# Reaction 425 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.98800e+00, 1.95000e-01, -5.60100e-02, 5.33200e-03], + [ 2.66600e+00, 3.54600e-01, -1.11100e-01, 6.14600e-03], + [-2.17100e-02, 2.97800e-01, -8.59100e-02, -1.65500e-03], + [-1.07500e-01, 2.14300e-01, -4.88100e-02, -9.92400e-03], + [-8.48500e-02, 1.24400e-01, -1.23300e-02, -1.46300e-02], + [-4.56400e-02, 5.17200e-02, 1.11300e-02, -1.31300e-02]]) +# Reaction index: Chemkin #426; RMG #113863 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), C8H11O(1442); C6H6O(1445), C8H11O(1442); + +# Reaction 426 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.77400e+00, 1.35800e-01, -7.82800e-02, -2.10400e-03], + [ 3.84200e+00, 3.32800e-01, -1.09100e-01, 2.84900e-03], + [ 4.01600e-01, 2.97300e-01, -7.73900e-02, 2.99700e-04], + [-4.27700e-02, 2.18500e-01, -4.51500e-02, -7.23700e-03], + [-1.31400e-01, 1.27800e-01, -1.37100e-02, -1.17700e-02], + [-7.81100e-02, 5.41300e-02, 7.77800e-03, -1.14000e-02]]) +# Reaction index: Chemkin #427; RMG #14438 +# PDep reaction: PDepNetwork #103 +# Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); + +# Reaction 427 +chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> hydroperoxyl(17) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.46600e+00, -9.07500e-01, -2.57100e-01, 6.46500e-04], + [ 3.87900e+00, 6.55500e-01, 6.21900e-02, -6.84600e-02], + [ 2.44900e-01, 9.09200e-02, 8.39800e-02, 7.89500e-03], + [ 9.20200e-02, 4.42700e-02, 2.48500e-02, 1.21400e-02], + [ 1.70100e-02, 1.39700e-02, 9.90200e-03, 5.15600e-03], + [-1.20600e-02, -1.14300e-02, 1.18100e-03, 4.30200e-03]]) +# Reaction index: Chemkin #428; RMG #30975 +# PDep reaction: PDepNetwork #317 +# Flux pairs: hydroperoxyl(17), C6H7O3(1959); C6H6O(1445), C6H7O3(1959); + +# Reaction 428 +chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> C6H7O3(1959) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.89600e+00, 1.03800e+00, -2.55500e-01, 7.11800e-03], + [ 2.93700e+00, 6.64800e-01, 4.89000e-02, -7.00700e-02], + [ 2.46100e-02, 1.25700e-01, 8.50700e-02, -8.31400e-05], + [-4.96100e-02, 5.48600e-02, 2.92700e-02, 1.07500e-02], + [-3.56800e-02, 1.18800e-02, 1.18400e-02, 6.50400e-03], + [-4.42700e-03, -1.46700e-02, 1.93700e-03, 5.42900e-03]]) +# Reaction index: Chemkin #429; RMG #113876 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C5H5O(1326); C2H5(127), C3H6(177); + +# Reaction 429 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49100e+00, -2.24100e+00, -3.54900e-01, -6.47700e-02], + [ 8.65600e+00, 1.09500e+00, 5.98400e-02, 1.35900e-02], + [ 5.96500e-01, 3.67200e-01, -4.18600e-02, 1.34300e-02], + [ 1.23000e-01, 2.32500e-01, 6.68100e-03, -2.18700e-02], + [-3.02000e-02, 8.93300e-02, 4.13000e-02, -1.85900e-02], + [-5.55500e-02, -1.02000e-02, 2.90400e-02, -4.55100e-03]]) +# Reaction index: Chemkin #430; RMG #17096 +# PDep reaction: PDepNetwork #189 +# Flux pairs: C6H7O(1912), H_rad(19); C6H7O(1912), C6H6O(1445); + +# Reaction 430 +chebyshev_reaction('C6H7O(1912) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.56000e+00, 2.80600e-01, -7.47500e-02, 3.44700e-03], + [ 6.26200e+00, 4.96000e-01, -1.23700e-01, 1.89900e-03], + [ 2.22300e-01, 3.27600e-01, -6.41000e-02, -8.80600e-03], + [-2.26800e-01, 1.47000e-01, -9.13000e-03, -1.34700e-02], + [-1.26500e-01, 3.24600e-02, 1.46400e-02, -9.36800e-03], + [-1.22000e-02, -6.15300e-03, 1.31000e-02, -2.90700e-03]]) +# Reaction index: Chemkin #431; RMG #6273 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), CHCHO(145); 2BF(1), C#CCCCC(1348); + +# Reaction 431 +chebyshev_reaction('2BF(1) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.71700e+01, 7.43900e-01, -1.42900e-01, 1.00000e-02], + [ 3.35200e+01, 7.62900e-01, -2.71500e-02, -2.78000e-02], + [-4.24600e-01, 3.93700e-01, 2.68200e-02, -2.02500e-02], + [-2.30600e-01, 5.25200e-02, 5.43000e-02, -4.49100e-03], + [-5.45700e-02, -5.49900e-02, 2.56800e-02, 8.15900e-03], + [ 1.24500e-02, -5.09000e-02, -1.49700e-03, 9.07000e-03]]) +# Reaction index: Chemkin #432; RMG #9067 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C#CCCCC(1348); NC3H7(175), CHCHO(145); + +# Reaction 432 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.19300e+00, -3.51000e-01, -1.48400e-01, -2.35300e-02], + [ 1.12500e+01, 4.64300e-01, 1.82900e-01, 1.85900e-02], + [-1.33700e-01, -7.44100e-02, -7.30400e-03, 1.65400e-02], + [-9.01200e-02, -5.86400e-02, -3.36500e-02, -9.98800e-03], + [-3.11300e-02, 9.06100e-03, -1.14000e-03, -5.15200e-03], + [-7.76500e-03, 1.16600e-02, 7.05700e-03, 2.31300e-03]]) +# Reaction index: Chemkin #433; RMG #9365 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), CHCHO(145); C8H12O(1334), C#CCCCC(1348); + +# Reaction 433 +chebyshev_reaction('C8H12O(1334) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41300e+01, 8.54000e-01, -1.66500e-01, 1.90700e-02], + [ 1.92300e+01, 9.19800e-01, -1.06400e-02, -5.17700e-02], + [-4.65800e-01, 2.25900e-01, 9.37900e-02, -1.70600e-02], + [-1.81900e-01, -4.92900e-02, 4.79000e-02, 1.76600e-02], + [-6.04700e-02, -4.97000e-02, -4.66300e-03, 1.43600e-02], + [-3.54000e-02, 1.84500e-03, -1.26800e-02, -6.60200e-04]]) +# Reaction index: Chemkin #434; RMG #9533 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), CHCHO(145); C8H12O(1300), C#CCCCC(1348); + +# Reaction 434 +chebyshev_reaction('C8H12O(1300) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.26500e+00, 2.00000e+00, -4.71100e-05, 6.39000e-06], + [ 9.11200e+00, 1.64300e-04, 1.48200e-05, -2.47200e-05], + [-5.77200e-02, 7.16900e-05, 5.01700e-05, 1.69100e-05], + [-1.54100e-02, -3.26700e-05, -2.21300e-06, 1.05100e-05], + [-5.56100e-03, -3.14700e-05, -2.12800e-05, -8.63900e-06], + [-1.99200e-03, -1.98000e-06, -5.54900e-06, -6.01900e-06]]) +# Reaction index: Chemkin #435; RMG #10824 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), CHCHO(145); C8H12O(1732), C#CCCCC(1348); + +# Reaction 435 +chebyshev_reaction('C8H12O(1732) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.73500e-01, 1.17400e+00, -1.86600e-01, 9.04700e-03], + [ 4.88400e+00, 8.83800e-01, 1.08200e-01, -5.59700e-02], + [ 3.44900e-01, 1.21700e-02, 8.68200e-02, 2.13800e-02], + [-5.28500e-02, -1.18200e-01, -1.88400e-02, 2.00700e-02], + [-1.43300e-02, -2.37300e-02, -2.74100e-02, -6.12900e-03], + [ 1.31400e-02, 2.24200e-02, 3.15500e-04, -7.55800e-03]]) +# Reaction index: Chemkin #436; RMG #11483 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), CHCHO(145); C8H12O(1825), C#CCCCC(1348); + +# Reaction 436 +chebyshev_reaction('C8H12O(1825) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47900e+01, 6.44500e-01, -3.89100e-01, -2.18100e-02], + [ 1.92600e+01, 1.33800e+00, 2.45100e-01, -6.15700e-02], + [-3.59600e-02, 3.11800e-02, 1.14600e-01, 3.92500e-02], + [-2.22000e-01, -1.15600e-01, -1.02100e-02, 2.44600e-02], + [-1.59900e-01, 4.06100e-04, -1.49900e-02, -1.65000e-03], + [-8.10500e-02, 3.31600e-02, 5.36900e-03, -4.11500e-03]]) +# Reaction index: Chemkin #437; RMG #12163 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), CHCHO(145); C8H12O(1354), C#CCCCC(1348); + +# Reaction 437 +chebyshev_reaction('C8H12O(1354) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.29500e+01, 9.30300e-01, -2.88800e-01, 2.59400e-03], + [ 1.36400e+01, 1.09900e+00, 1.68700e-01, -8.77800e-02], + [-5.72200e-02, 2.91400e-02, 1.26500e-01, 6.22600e-02], + [-2.09800e-01, -1.32500e-01, -3.06800e-02, 1.38700e-02], + [-6.16400e-02, -4.07700e-03, -1.96900e-02, -7.56600e-03], + [-2.26300e-03, 3.49900e-02, 1.00000e-02, -1.54900e-03]]) +# Reaction index: Chemkin #438; RMG #14844 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), CHCHO(145); C8H12O(1339), C#CCCCC(1348); + +# Reaction 438 +chebyshev_reaction('C8H12O(1339) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.78800e+01, 3.50700e-01, -9.54600e-02, 1.78800e-02], + [ 2.69400e+01, 5.51000e-01, -1.14000e-01, 6.57900e-03], + [-1.37400e-01, 3.11700e-01, -1.50400e-02, -1.89200e-02], + [-1.63500e-01, 1.42600e-01, 2.93500e-02, -1.90100e-02], + [-1.34200e-01, 6.96200e-02, 2.45700e-02, -6.48100e-03], + [-9.15300e-02, 4.33500e-02, 8.52300e-03, 1.78700e-03]]) +# Reaction index: Chemkin #439; RMG #16704 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), CHCHO(145); C8H12O(1363), C#CCCCC(1348); + +# Reaction 439 +chebyshev_reaction('C8H12O(1363) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.44400e+01, 2.40600e-01, -7.89900e-02, 1.39100e-02], + [ 2.49800e+01, 4.10300e-01, -1.21700e-01, 1.51800e-02], + [ 3.33100e-02, 2.62300e-01, -5.32200e-02, -4.62800e-03], + [-7.29600e-02, 1.28600e-01, -1.40800e-03, -1.42400e-02], + [-6.93300e-02, 5.38800e-02, 1.59100e-02, -1.12200e-02], + [-4.31700e-02, 2.75200e-02, 1.12400e-02, -3.83500e-03]]) +# Reaction index: Chemkin #440; RMG #3434 +# Library reaction: NOx2018 +# Flux pairs: CHCHO(145), CH2CO(107); H_rad(19), H_rad(19); + +# Reaction 440 +reaction('H_rad(19) + CHCHO(145) <=> H_rad(19) + CH2CO(107)', [1.000000e+14, 0.0, 0.0]) +# Reaction index: Chemkin #441; RMG #17258 +# PDep reaction: PDepNetwork #190 +# Flux pairs: CHCHO(145), CH2CO(107); + +# Reaction 441 +chebyshev_reaction('CHCHO(145) (+ M) <=> CH2CO(107) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.14500e+00, 1.85800e+00, -8.54100e-02, -3.49200e-02], + [ 1.30900e+00, 1.07400e-01, 5.97200e-02, 2.17600e-02], + [-5.68800e-02, 6.12200e-04, 6.71500e-04, 1.80600e-03], + [-2.00900e-02, 3.06700e-03, 5.43700e-04, 1.99300e-04], + [-3.11700e-02, 4.75000e-03, 1.76100e-03, 6.83400e-04], + [-3.18700e-02, 3.20500e-03, 1.19900e-03, 5.84000e-04]]) +# Reaction index: Chemkin #442; RMG #469 +# Library reaction: CurranPentane +# Flux pairs: hcch(101), CH2CO(107); hydroperoxyl(17), OH_rad(18); + +# Reaction 442 +reaction('hydroperoxyl(17) + hcch(101) <=> OH_rad(18) + CH2CO(107)', [6.030000e+09, 0.0, 7.949]) +# Reaction index: Chemkin #443; RMG #472 +# Library reaction: CurranPentane +# Flux pairs: hcch(101), CH2CO(107); OH_rad(18), H_rad(19); + +# Reaction 443 +pdep_arrhenius('OH_rad(18) + hcch(101) <=> H_rad(19) + CH2CO(107)', + [(0.01, 'atm'), 1.578000e+03, 2.56, -0.845], + [(0.025, 'atm'), 1.518000e+04, 2.28, -0.292], + [(0.1, 'atm'), 3.017000e+05, 1.92, 0.598], + [(1.0, 'atm'), 7.528000e+06, 1.55, 2.106], + [(10.0, 'atm'), 5.101000e+06, 1.65, 3.4], + [(100.0, 'atm'), 1.457000e+04, 2.45, 4.477]) +# Reaction index: Chemkin #444; RMG #1272 +# Library reaction: CurranPentane +# Flux pairs: P3-2(60), hcch(101); P3-2(60), CH2CO(107); + +# Reaction 444 +reaction('P3-2(60) <=> hcch(101) + CH2CO(107)', [5.010000e+14, 0.0, 77.5]) +# Reaction index: Chemkin #445; RMG #3344 +# Library reaction: NOx2018 + +# Reaction 445 +pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> OH_rad(18) + CHCHO(145)', + [(0.01, 'atm'), 5.500000e+09, 0.91, 18.5], + [(0.1, 'atm'), 5.900000e+09, 0.9, 18.55], + [(0.316, 'atm'), 6.800000e+09, 0.88, 18.64], + [(1.0, 'atm'), 1.600000e+10, 0.77, 19.04], + [(3.16, 'atm'), 3.500000e+09, 0.99, 18.81], + [(10.0, 'atm'), 5.400000e+10, 0.61, 20.74], + [(31.6, 'atm'), 3.700000e+08, 1.23, 15.96], + [(100.0, 'atm'), 1.500000e+11, 0.48, 17.73], + options='duplicate') +# Reaction index: Chemkin #446; RMG #3344 +# Library reaction: NOx2018 + +# Reaction 446 +pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> OH_rad(18) + CHCHO(145)', + [(0.01, 'atm'), 2.400000e+07, 1.54, 14.69], + [(0.1, 'atm'), 2.500000e+07, 1.54, 14.7], + [(0.316, 'atm'), 2.600000e+07, 1.54, 14.73], + [(1.0, 'atm'), 2.500000e+07, 1.56, 14.79], + [(3.16, 'atm'), 1.500000e+08, 1.32, 15.09], + [(10.0, 'atm'), 1.600000e+08, 1.36, 15.42], + [(31.6, 'atm'), 1.700000e+07, 1.59, 15.91], + [(100.0, 'atm'), 7.200000e+06, 1.73, 16.02], + options='duplicate') +# Reaction index: Chemkin #447; RMG #12975 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), hcch(101); PB8(20), C6H11O(2185); + +# Reaction 447 +chebyshev_reaction('PB8(20) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.07300e+01, -1.78500e-01, -4.10100e-01, -3.76000e-02], + [ 1.73600e+01, 1.38500e+00, 1.39800e-01, 2.49500e-03], + [-2.06400e-01, 3.96800e-01, 3.45100e-02, -1.88800e-02], + [-2.91100e-01, 1.29600e-01, 5.40500e-02, -4.33900e-03], + [-2.19500e-01, 4.10200e-02, 4.25100e-02, 7.73800e-03], + [-1.25400e-01, -7.25400e-03, 1.42000e-02, 7.21000e-03]]) +# Reaction index: Chemkin #448; RMG #13002 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), hcch(101); PB9(21), C6H11O(2185); + +# Reaction 448 +chebyshev_reaction('PB9(21) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.19200e+00, 3.96000e-01, -2.07200e-01, -2.43700e-02], + [ 1.19800e+01, 1.01000e+00, 3.98600e-02, 1.62600e-02], + [-5.84000e-01, 3.91800e-01, 1.52700e-02, -2.59900e-02], + [-4.38000e-01, 1.50300e-01, 5.11700e-02, -1.03700e-02], + [-2.72900e-01, 2.34400e-02, 4.12300e-02, 8.16300e-03], + [-1.16100e-01, -2.76400e-02, 1.28200e-02, 9.13400e-03]]) +# Reaction index: Chemkin #449; RMG #13029 +# PDep reaction: PDepNetwork #114 +# Flux pairs: 2BF(1), C6H11O(2185); H_rad(19), hcch(101); + +# Reaction 449 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.93900e+00, -1.42500e+00, -1.99300e-01, -1.75600e-02], + [ 7.25400e+00, 1.11800e+00, 6.28300e-02, 7.77300e-03], + [-2.79000e-01, 3.32500e-01, 4.86700e-02, -2.71500e-02], + [-2.32900e-01, 5.05700e-02, 6.36400e-02, 3.09200e-03], + [-9.11300e-02, -4.47700e-02, 2.73400e-02, 1.79900e-02], + [-2.69100e-02, -4.80700e-02, -5.92100e-03, 9.26900e-03]]) +# Reaction index: Chemkin #450; RMG #13053 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), hcch(101); C8H13O(1572), C6H11O(2185); + +# Reaction 450 +chebyshev_reaction('C8H13O(1572) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.33400e+00, 6.79300e-01, -9.24200e-02, 1.77100e-02], + [ 7.24600e+00, 8.39100e-01, -7.32600e-02, -2.38700e-02], + [-5.92600e-01, 4.40700e-01, 5.92600e-02, -2.74100e-02], + [-3.15800e-01, 1.00900e-01, 6.25900e-02, -4.67700e-04], + [-1.20800e-01, -2.73300e-02, 2.92800e-02, 1.05700e-02], + [-3.19500e-02, -4.37300e-02, 3.66500e-03, 9.62300e-03]]) +# Reaction index: Chemkin #451; RMG #18037 +# PDep reaction: PDepNetwork #207 +# Flux pairs: C6H11O(2185), CH2CO(107); C6H11O(2185), PC4H9(264); + +# Reaction 451 +chebyshev_reaction('C6H11O(2185) (+ M) <=> CH2CO(107) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.69200e+00, 4.18100e-01, -1.70100e-01, 3.84900e-02], + [ 1.47600e+01, 4.45400e-01, -1.16900e-01, -1.08100e-02], + [-2.03900e-01, 1.88500e-01, -4.51400e-03, -3.05100e-02], + [-1.38100e-01, 1.22300e-01, 2.00000e-03, -1.71800e-02], + [-9.47000e-02, 9.23000e-02, -2.33200e-03, -8.86600e-03], + [-5.27200e-02, 4.71600e-02, 4.81100e-03, -5.82700e-03]]) +# Reaction index: Chemkin #452; RMG #18220 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 452 +reaction('C6H7O(1325) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #453; RMG #18222 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 453 +reaction('C6H7O(1786) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #454; RMG #18226 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 454 +reaction('C6H7O(1325) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #455; RMG #18228 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 455 +reaction('C6H7O(1786) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #456; RMG #18232 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 456 +reaction('C6H7O(1325) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #457; RMG #18234 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 457 +reaction('C6H7O(1786) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #458; RMG #18238 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 458 +reaction('C6H7O(1325) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1)', [3.941700e+12, -0.039, 0.0]) +# Reaction index: Chemkin #459; RMG #18240 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 459 +reaction('C6H7O(1786) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #460; RMG #18244 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 460 +reaction('C6H7O(1325) + C8H11O(10) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #461; RMG #18246 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 461 +reaction('C6H7O(1786) + C8H11O(10) <=> C6H6O(1445) + 2BF(1)', [1.225854e+27, -4.376, 2.851]) +# Reaction index: Chemkin #462; RMG #18250 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 462 +reaction('C6H7O(1325) + C8H11O(12) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #463; RMG #18252 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 463 +reaction('C6H7O(1786) + C8H11O(12) <=> C6H6O(1445) + 2BF(1)', [1.225854e+27, -4.376, 2.833]) +# Reaction index: Chemkin #464; RMG #18256 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 464 +reaction('C6H7O(1325) + C8H11O(14) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #465; RMG #18258 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 465 +reaction('C6H7O(1786) + C8H11O(14) <=> C6H6O(1445) + 2BF(1)', [1.225854e+27, -4.376, 2.896]) +# Reaction index: Chemkin #466; RMG #18671 +# PDep reaction: PDepNetwork #211 +# Flux pairs: CdCCdCCJdO(406), C5H5O(1326); + +# Reaction 466 +chebyshev_reaction('CdCCdCCJdO(406) (+ M) <=> C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.74600e+00, -1.05300e+00, -3.04800e-01, 4.36200e-02], + [ 1.32000e+01, 1.31400e+00, -3.25600e-01, -8.06600e-03], + [-1.24700e-01, 5.70400e-01, -5.39500e-02, -4.58900e-02], + [-1.25500e-02, 1.49700e-01, 3.15900e-02, -2.13000e-02], + [ 3.03100e-02, 1.11300e-02, 2.12100e-02, 2.26700e-03], + [ 4.93900e-04, -8.18300e-03, 2.19900e-03, 6.41800e-03]]) +# Reaction index: Chemkin #467; RMG #12524 +# PDep reaction: PDepNetwork #119 +# Flux pairs: C5H5O(1347), CdCCdCCJdO(406); + +# Reaction 467 +chebyshev_reaction('C5H5O(1347) (+ M) <=> CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.46900e-01, 6.21700e-01, -1.17900e-01, 4.78800e-02], + [ 7.61300e+00, 4.14000e-01, -1.78800e-01, 2.21400e-02], + [-2.30000e-01, 2.26900e-01, -2.81000e-02, -8.04000e-03], + [-2.02200e-01, 1.32100e-01, 3.55500e-03, -5.34400e-03], + [-1.11800e-01, 6.89000e-02, 2.24400e-03, -9.89500e-03], + [-3.89900e-02, 2.73500e-02, 4.57500e-03, -7.18300e-03]]) +# Reaction index: Chemkin #468; RMG #14535 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), CdCCdCCJdO(406); + +# Reaction 468 +chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.65900e+01, -1.41200e+00, -2.31700e-01, 4.70900e-03], + [ 3.13500e+01, 1.08100e+00, -3.06700e-01, -2.18600e-02], + [ 3.95200e-01, 7.62400e-01, -5.93400e-03, -5.13300e-02], + [-4.74700e-01, 2.92000e-01, 1.50700e-01, -1.53900e-02], + [-2.44900e-01, -4.43200e-02, 8.48000e-02, 3.27600e-02], + [ 9.07200e-03, -8.42200e-02, -3.35000e-02, 2.25200e-02]]) +# Reaction index: Chemkin #469; RMG #14566 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), CdCCdCCJdO(406); NC3H7(175), NC3H7(175); + +# Reaction 469 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.11400e+00, -2.47500e+00, -1.80600e-01, 1.88200e-02], + [ 8.58800e+00, 1.58300e+00, -2.69700e-02, -1.39200e-02], + [ 2.61200e-02, 2.17700e-01, 3.96000e-02, 3.80600e-03], + [-3.48500e-01, 7.26400e-03, -2.48100e-02, -1.01800e-02], + [-1.25100e-01, 8.88300e-02, 3.56800e-03, -2.00200e-02], + [-2.29200e-02, 7.31300e-02, 2.66400e-02, -3.11000e-03]]) +# Reaction index: Chemkin #470; RMG #14600 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), CdCCdCCJdO(406); + +# Reaction 470 +chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.33300e+01, -9.79700e-01, -2.10300e-01, -6.39400e-03], + [ 1.74300e+01, 1.54100e+00, -2.06500e-01, -2.08000e-02], + [ 4.65800e-01, 5.92800e-01, 9.01800e-02, -1.05000e-02], + [-4.05800e-01, 5.16100e-03, 1.09800e-01, 8.64700e-03], + [-2.06300e-01, -5.06900e-02, -7.54400e-03, 3.40700e-03], + [-8.70900e-03, 6.58200e-02, -3.16600e-02, -8.32300e-03]]) +# Reaction index: Chemkin #471; RMG #14634 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), CdCCdCCJdO(406); + +# Reaction 471 +chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.71000e+00, 3.51100e-01, -7.67800e-02, 9.81700e-03], + [ 5.64900e+00, 5.98400e-01, -1.09500e-01, 6.44900e-03], + [ 3.09200e-01, 3.75900e-01, -2.58900e-02, -1.37600e-02], + [-2.57800e-01, 1.78200e-01, 2.78500e-02, -1.86000e-02], + [-1.51900e-01, 7.05300e-02, 3.32500e-02, -8.93400e-03], + [-4.05200e-02, 3.10200e-02, 1.60500e-02, 1.25700e-03]]) +# Reaction index: Chemkin #472; RMG #14668 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), CdCCdCCJdO(406); + +# Reaction 472 +chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.02200e+00, 4.77000e-02, -2.87500e-01, -2.89700e-02], + [ 3.10800e+00, 1.16900e+00, 5.11600e-02, 4.90200e-03], + [ 2.55600e-01, 3.27200e-01, 1.01100e-02, -2.84800e-03], + [-2.82400e-01, 1.02100e-01, 4.02000e-02, -2.21300e-02], + [-1.56700e-01, 4.98200e-02, 4.31900e-02, -2.68700e-03], + [-4.33600e-02, 2.36900e-02, 1.31500e-02, 9.22500e-03]]) +# Reaction index: Chemkin #473; RMG #14702 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), CdCCdCCJdO(406); + +# Reaction 473 +chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.90000e+00, -9.21800e-01, -2.93800e-01, -1.45300e-02], + [ 1.31500e+01, 1.40500e+00, -2.77400e-02, -1.51300e-02], + [ 3.32400e-02, 3.58000e-01, 7.14500e-02, 4.37200e-04], + [-2.86100e-01, 8.45000e-02, 2.33700e-02, 1.48200e-02], + [-1.95600e-01, 7.29100e-02, -2.40100e-03, -3.42400e-03], + [-8.53300e-02, 5.74400e-02, 6.03400e-03, -7.89200e-03]]) +# Reaction index: Chemkin #474; RMG #14735 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), CdCCdCCJdO(406); + +# Reaction 474 +chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.10800e+00, 3.25600e-01, -7.26900e-02, 9.84800e-03], + [ 7.76900e+00, 5.60600e-01, -1.06800e-01, 7.92300e-03], + [ 2.40100e-01, 3.62800e-01, -3.14300e-02, -1.11500e-02], + [-2.51200e-01, 1.81200e-01, 2.04400e-02, -1.74000e-02], + [-1.48600e-01, 7.67100e-02, 2.96300e-02, -9.85400e-03], + [-3.83200e-02, 3.48300e-02, 1.61700e-02, -2.33500e-04]]) +# Reaction index: Chemkin #475; RMG #14786 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), CdCCdCCJdO(406); + +# Reaction 475 +chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.07400e+01, 1.75900e-01, -5.10600e-02, 9.76300e-03], + [ 1.93800e+01, 3.15100e-01, -8.41200e-02, 1.29900e-02], + [-2.52500e-01, 2.31400e-01, -4.61000e-02, 6.79000e-04], + [-1.63300e-01, 1.45400e-01, -1.27700e-02, -7.40400e-03], + [-1.06100e-01, 8.39200e-02, 3.60200e-03, -7.93200e-03], + [-6.94000e-02, 4.83700e-02, 6.39200e-03, -4.29800e-03]]) +# Reaction index: Chemkin #476; RMG #15158 +# PDep reaction: PDepNetwork #127 +# Flux pairs: C5H5O(2020), CdCCdCCJdO(406); + +# Reaction 476 +chebyshev_reaction('C5H5O(2020) (+ M) <=> CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.04600e+00, 6.44400e-01, -1.71500e-01, 2.60600e-02], + [ 6.18500e+00, 8.45500e-01, -1.96900e-01, -5.72500e-03], + [-4.00700e-01, 3.49000e-01, -3.67200e-02, -2.99100e-02], + [-1.10300e-01, 9.73300e-02, 1.01200e-02, -1.56000e-02], + [-5.59200e-02, 3.49700e-02, 8.99700e-03, -1.58600e-03], + [-5.45100e-02, 2.46100e-02, 4.05900e-03, 2.21900e-03]]) +# Reaction index: Chemkin #477; RMG #16930 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), CdCCdCCJdO(406); + +# Reaction 477 +chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.84800e+01, -1.53200e+00, -1.21800e-01, 2.17100e-02], + [ 2.12200e+01, 8.00900e-01, -1.85000e-01, 2.54300e-02], + [ 4.22200e-01, 5.07100e-01, -6.87000e-02, -5.24600e-03], + [-2.53000e-01, 2.39100e-01, 1.50700e-02, -1.86600e-02], + [-1.63900e-01, 8.97800e-02, 3.51000e-02, -1.18500e-02], + [-4.57500e-02, 3.76100e-02, 1.89700e-02, -4.86100e-04]]) +# Reaction index: Chemkin #478; RMG #17601 +# PDep reaction: PDepNetwork #183 +# Flux pairs: OH_rad(18), C8H13O2(2658); 2BF(1), C8H13O2(2658); + +# Reaction 478 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2658) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.27100e+01, 3.63700e-01, -6.52700e-02, -1.04700e-03], + [-3.93600e-01, 6.17500e-01, -9.58800e-02, -7.23800e-03], + [-3.58400e-01, 3.86600e-01, -3.29100e-02, -1.22900e-02], + [-2.15200e-01, 1.86500e-01, 6.07900e-03, -9.47800e-03], + [-1.10600e-01, 7.29500e-02, 1.47300e-02, -3.69600e-03], + [-5.13800e-02, 2.17800e-02, 1.13500e-02, -4.47500e-04]]) +# Reaction index: Chemkin #479; RMG #383 +# Library reaction: CurranPentane +# Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CH2CO(107); + +# Reaction 479 +falloff_reaction('CH2CHO(73) (+ M) <=> H_rad(19) + CH2CO(107) (+ M)', + kf=[1.430000e+15, -0.15, 45.6], + kf0=[6.000000e+29, -3.8, 43.424], + falloff=Troe(A=0.985, T3=393.0, T1=9800000000.0, T2=5000000000.0)) +# Reaction index: Chemkin #480; RMG #386 +# Library reaction: CurranPentane +# Flux pairs: CH2CHO(73), CH2CO(107); O2(16), hydroperoxyl(17); + +# Reaction 480 +pdep_arrhenius('O2(16) + CH2CHO(73) <=> hydroperoxyl(17) + CH2CO(107)', + [(0.01, 'atm'), 1.880000e+05, 2.37, 23.73], + [(0.1, 'atm'), 1.880000e+05, 2.37, 27.37], + [(1.0, 'atm'), 2.510000e+05, 2.33, 23.8], + [(10.0, 'atm'), 7.050000e+07, 1.63, 25.29]) +# Reaction index: Chemkin #481; RMG #13481 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), CH2CHO(73); PB10(22), C#CCCCC(1348); + +# Reaction 481 +chebyshev_reaction('PB10(22) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.51600e+00, 4.25900e-01, -4.03400e-01, -2.40800e-02], + [ 1.49300e+01, 9.57300e-01, 9.57100e-02, -3.66500e-02], + [-6.24800e-01, 3.82500e-01, 1.28600e-01, -1.24700e-02], + [-4.26900e-01, 1.24300e-01, 7.02000e-02, 1.10600e-02], + [-1.76300e-01, -2.42400e-03, 2.11000e-02, 1.30200e-02], + [-4.81000e-02, -3.27000e-02, -4.65400e-04, 7.24400e-03]]) +# Reaction index: Chemkin #482; RMG #15879 +# PDep reaction: PDepNetwork #116 +# Flux pairs: 2BF(1), C#CCCCC(1348); H_rad(19), CH2CHO(73); + +# Reaction 482 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.22300e+00, -1.41400e+00, -3.72000e-01, -2.52800e-02], + [ 9.57200e+00, 1.02200e+00, 1.31600e-01, -3.36300e-02], + [-6.29600e-02, 3.24100e-01, 1.39400e-01, -9.42700e-04], + [-1.53300e-01, 6.80000e-02, 6.42400e-02, 2.04000e-02], + [-1.10300e-01, -2.73900e-02, 8.70600e-03, 1.47300e-02], + [-5.69600e-02, -3.78100e-02, -1.03600e-02, 4.50800e-03]]) +# Reaction index: Chemkin #483; RMG #15905 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), CH2CHO(73); C8H13O(1583), C#CCCCC(1348); + +# Reaction 483 +chebyshev_reaction('C8H13O(1583) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.39900e+00, 8.78600e-01, -2.01900e-01, 2.71000e-02], + [ 8.70100e+00, 7.68700e-01, 5.00500e-03, -5.98700e-02], + [-3.66400e-01, 2.47600e-01, 8.48300e-02, -2.01100e-02], + [-2.25000e-01, 6.01000e-02, 5.15400e-02, 1.07900e-02], + [-1.13400e-01, 9.55100e-04, 2.07900e-02, 1.35100e-02], + [-4.97700e-02, -1.26900e-02, 4.00900e-03, 7.74400e-03]]) +# Reaction index: Chemkin #484; RMG #18991 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); CHCHO(145), CH2CHO(73); +# Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 484 +reaction('hydroperoxyl(17) + CHCHO(145) <=> O2(16) + CH2CHO(73)', [4.949747e+10, 0.0, -1.637]) +# Reaction index: Chemkin #485; RMG #18993 +# PDep reaction: PDepNetwork #216 +# Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CHCHO(145); + +# Reaction 485 +chebyshev_reaction('CH2CHO(73) (+ M) <=> H_rad(19) + CHCHO(145) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.27700e+01, 1.17100e+00, -2.51400e-01, 1.06900e-02], + [ 2.61600e+01, 4.72700e-01, 5.75900e-02, -6.16400e-02], + [-2.42800e-01, 1.38800e-01, 5.71300e-02, -3.34700e-03], + [-1.18600e-01, 3.05000e-02, 2.42300e-02, 8.52200e-03], + [-4.28600e-02, -1.24700e-03, 5.84000e-03, 5.78000e-03], + [-9.97200e-03, -6.76200e-03, -8.20400e-04, 2.09600e-03]]) +# Reaction index: Chemkin #486; RMG #1 +# Library reaction: primaryH2O2 +# Flux pairs: H_rad(19), H2(23); H_rad(19), H2(23); + +# Reaction 486 +three_body_reaction('H_rad(19) + H_rad(19) + M <=> H2(23) + M', [7.000000e+17, -1.0, 0.0], + efficiencies='H2(23):0.0 H2O(27):14.3 H_rad(19):0.0 N2:0.0 O2(16):0.0') +# Reaction index: Chemkin #487; RMG #2 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), O2(16); H_rad(19), H2(23); H_rad(19), H2(23); + +# Reaction 487 +reaction('O2(16) + H_rad(19) + H_rad(19) <=> O2(16) + H2(23)', [8.800000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #488; RMG #5 +# Library reaction: primaryH2O2 +# Flux pairs: H2(23), H2(23); H_rad(19), H2(23); H_rad(19), H2(23); + +# Reaction 488 +reaction('H_rad(19) + H_rad(19) + H2(23) <=> H2(23) + H2(23)', [1.000000e+17, -0.6, 0.0]) +# Reaction index: Chemkin #489; RMG #6 +# Library reaction: primaryH2O2 +# Flux pairs: N2, N2; H_rad(19), H2(23); H_rad(19), H2(23); + +# Reaction 489 +reaction('N2 + H_rad(19) + H_rad(19) <=> N2 + H2(23)', [5.400000e+18, -1.3, 0.0]) +# Reaction index: Chemkin #490; RMG #7 +# Library reaction: primaryH2O2 +# Flux pairs: H_rad(19), H2(23); H_rad(19), H_rad(19); H_rad(19), H_rad(19); + +# Reaction 490 +reaction('H_rad(19) + H_rad(19) + H_rad(19) <=> H_rad(19) + H2(23)', [3.200000e+15, 0.0, 0.0]) +# Reaction index: Chemkin #491; RMG #32 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), hydroperoxyl(17); H2(23), H_rad(19); + +# Reaction 491 +reaction('O2(16) + H2(23) <=> H_rad(19) + hydroperoxyl(17)', [7.400000e+05, 2.43, 53.5]) +# Reaction index: Chemkin #492; RMG #45 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), OH_rad(18); H2(23), OH_rad(18); + +# Reaction 492 +reaction('O2(16) + H2(23) <=> OH_rad(18) + OH_rad(18)', [2.040000e+12, 0.44, 69.155]) +# Reaction index: Chemkin #493; RMG #47 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), hydroperoxyl(17); H2(23), hydroperoxyl(17); O2(16), hydroperoxyl(17); + +# Reaction 493 +reaction('O2(16) + O2(16) + H2(23) <=> hydroperoxyl(17) + hydroperoxyl(17)', [2.000000e+17, 0.0, 25.83]) +# Reaction index: Chemkin #494; RMG #51 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(23); + +# Reaction 494 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_0(2)', [5.161410e+06, 2.427, 10.038]) +# Reaction index: Chemkin #495; RMG #53 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(23); + +# Reaction 495 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_1(4)', [3.148550e+06, 2.326, 7.471]) +# Reaction index: Chemkin #496; RMG #54 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(23); + +# Reaction 496 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_2(6)', [1.896380e+06, 2.379, 8.019]) +# Reaction index: Chemkin #497; RMG #56 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_3(8); H_rad(19), H2(23); + +# Reaction 497 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_3(8)', [5.778960e+05, 2.329, 4.736]) +# Reaction index: Chemkin #498; RMG #57 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), C8H11O(10); H_rad(19), H2(23); + +# Reaction 498 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(10)', [1.660970e+09, 1.752, 21.928]) +# Reaction index: Chemkin #499; RMG #59 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), C8H11O(12); H_rad(19), H2(23); + +# Reaction 499 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(12)', [1.353390e+09, 1.754, 21.961]) +# Reaction index: Chemkin #500; RMG #61 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), C8H11O(14); H_rad(19), H2(23); + +# Reaction 500 +reaction('H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(14)', [9.872380e+08, 1.833, 22.2]) +# Reaction index: Chemkin #501; RMG #249 +# Library reaction: CurranPentane +# Flux pairs: R1_44(40), CH2O(86); OH_rad(18), H2(23); + +# Reaction 501 +pdep_arrhenius('OH_rad(18) + R1_44(40) <=> H2(23) + CH2O(86)', + [(0.01, 'atm'), 3.502000e+05, 1.441, -3.244], + [(0.1, 'atm'), 8.854000e+05, 1.327, -2.975], + [(1.0, 'atm'), 1.650000e+07, 0.973, -2.01], + [(10.0, 'atm'), 5.374000e+09, 0.287, 0.28], + [(100.0, 'atm'), 9.494000e+18, -2.199, 9.769]) +# Reaction index: Chemkin #502; RMG #321 +# Library reaction: CurranPentane +# Flux pairs: C2H5(127), C2H4(103); H_rad(19), H2(23); + +# Reaction 502 +reaction('H_rad(19) + C2H5(127) <=> H2(23) + C2H4(103)', [2.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #503; RMG #1035 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2(23), H_rad(19); + +# Reaction 503 +reaction('H2(23) + NC3H7O2(178) <=> H_rad(19) + NC3H7O2H(179)', [3.010000e+13, 0.0, 26.03]) +# Reaction index: Chemkin #504; RMG #3270 +# Library reaction: FFCM1(-) +# Flux pairs: CH2CHO(73), CH2CO(107); H_rad(19), H2(23); + +# Reaction 504 +reaction('H_rad(19) + CH2CHO(73) <=> H2(23) + CH2CO(107)', [1.100000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #505; RMG #4310 +# Library reaction: JetSurF2.0 +# Flux pairs: IC3H7(176), C3H6(177); H_rad(19), H2(23); + +# Reaction 505 +reaction('H_rad(19) + IC3H7(176) <=> H2(23) + C3H6(177)', [3.200000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #506; RMG #4315 +# Library reaction: JetSurF2.0 +# Flux pairs: NC3H7(175), C3H6(177); H_rad(19), H2(23); + +# Reaction 506 +reaction('H_rad(19) + NC3H7(175) <=> H2(23) + C3H6(177)', [1.800000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #507; RMG #187 +# Library reaction: CurranPentane +# Flux pairs: H2(23), CH2O(86); CO(108), CH2O(86); + +# Reaction 507 +falloff_reaction('H2(23) + CO(108) (+ M) <=> CH2O(86) (+ M)', + kf=[4.300000e+07, 1.5, 79.6], + kf0=[5.070000e+27, -3.42, 84.348], + efficiencies='CO(108):1.5 H2(23):2.0 H2O(27):6.0 P1_44(41):2.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) +# Reaction index: Chemkin #508; RMG #384 +# Library reaction: CurranPentane +# Flux pairs: CH2CHO(73), CO(108); CH2CHO(73), R1_44(40); + +# Reaction 508 +falloff_reaction('CH2CHO(73) (+ M) <=> CO(108) + R1_44(40) (+ M)', + kf=[2.930000e+12, 0.29, 40.3], + kf0=[9.520000e+33, -5.07, 41.3], + falloff=Troe(A=7.13e-17, T3=1150.0, T1=4990000000.0, T2=1790000000.0)) +# Reaction index: Chemkin #509; RMG #387 +# Library reaction: CurranPentane +# Flux pairs: CH2CHO(73), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); + +# Reaction 509 +pdep_arrhenius('O2(16) + CH2CHO(73) => OH_rad(18) + CO(108) + CH2O(86)', + [(0.01, 'atm'), 2.680000e+17, -1.84, 6.53], + [(0.1, 'atm'), 1.520000e+20, -2.58, 8.98], + [(1.0, 'atm'), 1.650000e+19, -2.22, 10.34], + [(10.0, 'atm'), 8.953000e+13, -0.6, 10.12]) +# Reaction index: Chemkin #510; RMG #396 +# Library reaction: CurranPentane +# Flux pairs: CH2CO(107), CO(108); H_rad(19), R1_44(40); + +# Reaction 510 +reaction('H_rad(19) + CH2CO(107) <=> CO(108) + R1_44(40)', [7.704000e+13, -0.171, 4.183]) +# Reaction index: Chemkin #511; RMG #401 +# Library reaction: CurranPentane +# Flux pairs: CH2CO(107), C2H5(127); R1_44(40), CO(108); + +# Reaction 511 +reaction('R1_44(40) + CH2CO(107) <=> CO(108) + C2H5(127)', [4.769000e+04, 2.312, 9.468]) +# Reaction index: Chemkin #512; RMG #473 +# Library reaction: CurranPentane +# Flux pairs: hcch(101), CO(108); OH_rad(18), R1_44(40); + +# Reaction 512 +pdep_arrhenius('OH_rad(18) + hcch(101) <=> CO(108) + R1_44(40)', + [(0.01, 'atm'), 4.757000e+05, 1.68, -0.33], + [(0.025, 'atm'), 4.372000e+06, 1.4, 0.227], + [(0.1, 'atm'), 7.648000e+07, 1.05, 1.115], + [(1.0, 'atm'), 1.277000e+09, 0.73, 2.579], + [(10.0, 'atm'), 4.312000e+08, 0.92, 3.736], + [(100.0, 'atm'), 8.250000e+05, 1.77, 4.697]) +# Reaction index: Chemkin #513; RMG #3295 +# Library reaction: NOx2018 +# Flux pairs: CH2O(86), CO(108); H_rad(19), H_rad(19); H_rad(19), H2(23); + +# Reaction 513 +pdep_arrhenius('H_rad(19) + CH2O(86) <=> H_rad(19) + H2(23) + CO(108)', + [(0.04, 'atm'), 7.200000e+08, 1.903, 11.733], + [(1.0, 'atm'), 5.100000e+07, 2.182, 11.524], + [(10.0, 'atm'), 1.100000e+09, 1.812, 13.163]) +# Reaction index: Chemkin #514; RMG #3299 +# Library reaction: NOx2018 +# Flux pairs: CH2O(86), CO(108); O2(16), H_rad(19); O2(16), hydroperoxyl(17); + +# Reaction 514 +reaction('O2(16) + CH2O(86) <=> H_rad(19) + hydroperoxyl(17) + CO(108)', [1.400000e+15, 0.027, 56.388]) +# Reaction index: Chemkin #515; RMG #3348 +# Library reaction: NOx2018 + +# Reaction 515 +pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86)', + [(0.01, 'atm'), 9.100000e+13, -1.17, 13.75], + [(0.1, 'atm'), 9.900000e+00, 2.64, 7.253], + [(0.316, 'atm'), 6.100000e-06, 4.34, 4.525], + [(1.0, 'atm'), 7.800000e+102, -24.18, 138.6], + [(3.16, 'atm'), 1.200000e+16, -1.75, 15.18], + [(10.0, 'atm'), 1.700000e+36, -7.77, 26.97], + [(31.6, 'atm'), 4.100000e+28, -5.3, 25.13], + [(100.0, 'atm'), 5.800000e+16, -1.7, 20.03], + options='duplicate') +# Reaction index: Chemkin #516; RMG #3348 +# Library reaction: NOx2018 + +# Reaction 516 +pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86)', + [(0.01, 'atm'), 2.000000e+01, 2.56, 7.382], + [(0.1, 'atm'), 3.600000e+13, -1.05, 13.52], + [(0.316, 'atm'), 1.600000e+10, 0.0, 11.72], + [(1.0, 'atm'), 1.900000e+08, 0.6, 10.85], + [(3.16, 'atm'), 8.300000e+00, 2.69, 8.025], + [(10.0, 'atm'), 2.300000e+07, 0.91, 11.71], + [(31.6, 'atm'), 4.200000e+04, 1.7, 11.25], + [(100.0, 'atm'), 1.000000e-05, 4.31, 6.829], + options='duplicate') +# Reaction index: Chemkin #517; RMG #3425 +# Library reaction: NOx2018 +# Flux pairs: CH2CHO(73), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); + +# Reaction 517 +pdep_arrhenius('H_rad(19) + CH2CHO(73) <=> H_rad(19) + CO(108) + R1_44(40)', + [(0.01, 'atm'), 1.100000e+27, -3.408, 23.047], + [(0.1, 'atm'), 1.500000e+28, -3.716, 23.989], + [(1.0, 'atm'), 1.100000e+32, -4.773, 27.62], + [(10.0, 'atm'), 1.700000e+35, -5.573, 32.381], + [(100.0, 'atm'), 4.500000e+30, -4.166, 33.356]) +# Reaction index: Chemkin #518; RMG #19001 +# Template reaction: Disproportionation +# Flux pairs: H_rad(19), H2(23); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H + +# Reaction 518 +reaction('H_rad(19) + PB8(20) <=> H2(23) + 2BF(1)', [9.040000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #519; RMG #19002 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 519 +reaction('H_rad(19) + PB9(21) <=> H2(23) + 2BF(1)', [1.191692e+10, 0.568, 0.0]) +# Reaction index: Chemkin #520; RMG #19003 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 520 +reaction('H_rad(19) + PB10(22) <=> H2(23) + 2BF(1)', [1.191692e+10, 0.568, 0.0]) +# Reaction index: Chemkin #521; RMG #17552 +# PDep reaction: PDepNetwork #184 +# Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); + +# Reaction 521 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2841) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.05200e+01, -7.61400e-03, -5.26100e-03, -2.91300e-03], + [ 2.78200e+01, 1.02900e-02, 7.09900e-03, 3.91700e-03], + [ 3.32000e-01, -2.80800e-03, -1.91900e-03, -1.03900e-03], + [ 1.82300e-02, -1.71200e-04, -1.28200e-04, -8.17500e-05], + [-1.09900e-02, 3.04700e-04, 2.10000e-04, 1.15700e-04], + [-5.25400e-03, -1.58600e-04, -1.07200e-04, -5.68200e-05]], + options='duplicate') +# Reaction index: Chemkin #522; RMG #17607 +# PDep reaction: PDepNetwork #183 +# Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); + +# Reaction 522 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2841) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.06600e+01, -1.01000e+00, -1.95500e-01, 7.64700e-03], + [ 2.05500e+00, 1.30100e+00, -1.66800e-01, -2.21900e-02], + [-3.44500e-01, 5.42200e-01, -7.86200e-03, -1.96900e-02], + [-2.55100e-01, 2.17900e-01, 1.61300e-02, -9.21400e-03], + [-1.02600e-01, 1.16500e-01, 1.19300e-02, -6.30500e-03], + [-6.78400e-02, 5.36300e-02, 1.33300e-02, -4.18700e-03]], + options='duplicate') +# Reaction index: Chemkin #523; RMG #18849 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), C8H13O2(2841); + +# Reaction 523 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> C8H13O2(2841) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.01800e-01, 6.17400e-01, -1.35900e-01, 9.75200e-03], + [ 1.04100e+01, 9.70100e-01, -1.71000e-01, -4.89200e-03], + [-8.19000e-01, 5.56500e-01, -5.20000e-02, -1.72500e-02], + [-4.38000e-01, 2.81800e-01, -5.47000e-03, -1.05400e-02], + [-2.39700e-01, 1.45200e-01, 1.44000e-03, -3.68700e-03], + [-1.21700e-01, 6.96200e-02, 4.21500e-03, -2.04900e-03]]) +# Reaction index: Chemkin #524; RMG #18963 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3210); + +# Reaction 524 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.57800e+00, -3.39100e-01, -3.03400e-01, 1.39600e-03], + [ 1.61100e+01, 1.22600e+00, -3.22000e-02, -3.31600e-02], + [-2.83900e-01, 4.10900e-01, 2.34900e-02, -1.55000e-02], + [-2.30300e-01, 1.67500e-01, 3.37200e-02, -1.50800e-02], + [-1.09300e-01, 1.00500e-01, 2.81400e-02, -6.70000e-03], + [-7.15600e-02, 3.54300e-02, 2.00900e-02, 4.46200e-04]]) +# Reaction index: Chemkin #525; RMG #19046 +# PDep reaction: PDepNetwork #183 +# Flux pairs: 2BF(1), C8H12O2(3210); OH_rad(18), H_rad(19); + +# Reaction 525 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.75600e+00, -1.98000e+00, -2.70900e-01, 1.59400e-03], + [ 7.17100e+00, 1.21000e+00, -2.11000e-02, -3.22700e-02], + [ 9.17600e-02, 3.41400e-01, 4.50600e-02, -1.58900e-02], + [-5.61900e-02, 1.14100e-01, 4.88000e-02, -1.66400e-02], + [ 2.61300e-02, 6.94400e-02, 3.17400e-02, -2.06800e-03], + [-1.78500e-02, 2.26100e-02, 1.72000e-02, 5.69600e-03]]) +# Reaction index: Chemkin #526; RMG #19078 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3210); + +# Reaction 526 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.84300e+00, 3.69200e-01, -9.99100e-02, 1.19200e-02], + [ 1.56200e+01, 5.82800e-01, -1.24300e-01, -1.89500e-03], + [-3.16700e-01, 3.38200e-01, -2.65000e-02, -2.35100e-02], + [-1.90800e-01, 1.75200e-01, 1.36700e-02, -1.94100e-02], + [-1.10500e-01, 9.00400e-02, 1.70000e-02, -8.02100e-03], + [-6.50100e-02, 3.67800e-02, 1.52300e-02, -2.01700e-03]]) +# Reaction index: Chemkin #527; RMG #19322 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); O2(16), hydroperoxyl(17); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 527 +reaction('O2(16) + C8H13O2(2841) <=> hydroperoxyl(17) + C8H12O2(3210)', [1.144180e+13, 0.0, 3.316]) +# Reaction index: Chemkin #528; RMG #19456 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_2(6), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 528 +reaction('2BF_radical_2(6) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.605]) +# Reaction index: Chemkin #529; RMG #19462 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 529 +reaction('2BF_radical_1(4) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.724]) +# Reaction index: Chemkin #530; RMG #19468 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 530 +reaction('2BF_radical_3(8) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.699]) +# Reaction index: Chemkin #531; RMG #19474 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 531 +reaction('2BF_radical_0(2) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #532; RMG #19480 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(10), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 532 +reaction('C8H11O(10) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #533; RMG #19486 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(12), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 533 +reaction('C8H11O(12) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #534; RMG #19492 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(14), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 534 +reaction('C8H11O(14) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #535; RMG #19806 +# PDep reaction: PDepNetwork #220 +# Flux pairs: C5H5O(2021), C5H5O(1326); + +# Reaction 535 +chebyshev_reaction('C5H5O(2021) (+ M) <=> C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.09300e-01, -8.23800e-01, -3.67200e-01, 4.07400e-02], + [ 5.49300e+00, 1.59000e+00, -3.45400e-01, -2.34000e-02], + [-1.52200e-01, 6.21000e-01, -2.40700e-02, -5.53000e-02], + [-1.55300e-01, 1.29000e-01, 4.73100e-02, -1.77400e-02], + [-3.12400e-02, -3.94300e-03, 1.99100e-02, 6.49400e-03], + [-1.52700e-03, -1.21400e-02, -1.42000e-03, 6.37400e-03]]) +# Reaction index: Chemkin #536; RMG #11819 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2021); + +# Reaction 536 +chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.53200e+01, 1.50300e-01, -5.43000e-01, -4.20100e-02], + [ 3.80800e+01, 1.35100e+00, 2.52400e-01, -5.59600e-02], + [-5.91100e-01, 3.93100e-01, 1.57300e-01, 1.66500e-02], + [-3.26600e-01, -1.07500e-01, 4.37500e-03, 2.06600e-02], + [-3.47000e-02, -8.01400e-02, -1.11500e-02, 8.59900e-03], + [ 4.05500e-02, -4.53000e-03, -7.18000e-03, -3.29900e-04]]) +# Reaction index: Chemkin #537; RMG #11850 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C5H5O(2021); NC3H7(175), NC3H7(175); + +# Reaction 537 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54600e+01, -1.11000e+00, -3.45900e-01, -3.66900e-02], + [ 1.53900e+01, 1.19300e+00, 2.72200e-01, -2.44600e-02], + [-1.91300e-01, -2.29000e-02, 7.65900e-02, 3.57700e-02], + [-1.05300e-01, -1.58800e-01, -4.31200e-02, 7.81800e-03], + [-4.99100e-02, 9.45800e-03, -1.11600e-02, -2.16100e-03], + [-1.08600e-02, 2.77800e-02, 6.89500e-03, -2.93600e-03]]) +# Reaction index: Chemkin #538; RMG #11881 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2021); + +# Reaction 538 +chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.06600e+01, 8.93400e-01, -3.45100e-01, -3.71100e-02], + [ 2.27500e+01, 1.10300e+00, 2.40900e-01, -2.71800e-02], + [-1.29800e-01, 3.00700e-02, 7.54200e-02, 2.38500e-02], + [-5.06700e-02, -1.12300e-01, -1.20600e-02, 1.76500e-02], + [-4.45200e-03, -1.69000e-02, -1.46200e-02, 9.78200e-04], + [-2.68700e-02, 2.42700e-02, 1.48100e-03, -4.16000e-03]]) +# Reaction index: Chemkin #539; RMG #11912 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2021); + +# Reaction 539 +chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44000e+01, 9.97300e-01, -3.11400e-01, -2.62600e-02], + [ 1.31200e+01, 1.06800e+00, 2.39300e-01, -3.46400e-02], + [ 2.42800e-02, -1.11000e-02, 7.28200e-02, 3.63100e-02], + [-1.26600e-01, -1.30800e-01, -3.09500e-02, 1.10200e-02], + [-2.84300e-02, -1.24500e-02, -1.88500e-02, -4.68600e-03], + [ 9.25400e-03, 2.74200e-02, 4.71900e-03, -3.97700e-03]]) +# Reaction index: Chemkin #540; RMG #11943 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2021); + +# Reaction 540 +chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.70400e+00, 1.71400e+00, -1.49100e-01, -4.86000e-02], + [ 6.90300e+00, 2.76300e-01, 1.25600e-01, 2.59500e-02], + [ 4.74500e-01, -3.06300e-02, -5.10600e-03, 6.32400e-03], + [ 4.95200e-02, -1.43300e-02, -6.94000e-03, -1.77200e-03], + [-1.52600e-02, 1.03800e-02, 5.14200e-03, 1.60800e-03], + [-1.45900e-02, 3.79400e-03, 2.09600e-03, 1.00900e-03]]) +# Reaction index: Chemkin #541; RMG #11974 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2021); + +# Reaction 541 +chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39900e+01, 1.50300e+00, -2.46100e-01, -7.02800e-02], + [ 2.00600e+01, 3.77400e-01, 1.66000e-01, 2.00600e-02], + [-2.92700e-01, 2.15100e-02, 3.20500e-02, 2.26300e-02], + [-1.49900e-01, -3.65600e-04, 2.61300e-03, 6.27700e-03], + [-1.34700e-01, 2.25900e-02, 6.56100e-03, 9.33800e-04], + [-8.75100e-02, 1.16600e-02, 4.42200e-03, 1.53900e-03]]) +# Reaction index: Chemkin #542; RMG #12083 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2021); + +# Reaction 542 +chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.14400e+01, 2.00000e+00, -1.36500e-05, -4.49400e-06], + [ 1.44200e+01, 1.86700e-05, 8.70700e-06, 1.37900e-06], + [-1.09100e-01, 7.72600e-07, 1.89900e-06, 1.50100e-06], + [-3.05300e-02, 5.51600e-08, -1.19000e-07, 4.47200e-07], + [-1.00700e-02, 1.10100e-06, -2.13300e-07, -2.08700e-07], + [-3.33800e-03, 8.52800e-07, 3.90100e-08, -8.87600e-08]]) +# Reaction index: Chemkin #543; RMG #19804 +# PDep reaction: PDepNetwork #220 +# Flux pairs: C5H5O(2021), C5H5O(1347); + +# Reaction 543 +chebyshev_reaction('C5H5O(2021) (+ M) <=> C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.41000e+00, 5.71300e-01, -1.97100e-01, 2.25300e-02], + [ 4.52000e+00, 8.70400e-01, -2.27900e-01, 6.94000e-03], + [-1.37600e-01, 4.30500e-01, -6.00700e-02, -2.37100e-02], + [-2.34300e-01, 1.51400e-01, 8.43000e-03, -1.68300e-02], + [-1.24900e-01, 4.49100e-02, 1.19000e-02, -2.96900e-03], + [-4.29900e-02, 1.72600e-02, 3.29200e-03, 1.54400e-03]]) +# Reaction index: Chemkin #544; RMG #15016 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2021); + +# Reaction 544 +chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.00500e+01, 4.45600e-01, -1.17600e-01, 2.17200e-02], + [ 2.94800e+01, 6.44800e-01, -1.10800e-01, -3.11600e-03], + [-1.50800e-01, 3.18900e-01, 1.11400e-02, -2.72000e-02], + [-1.63200e-01, 1.22700e-01, 4.65200e-02, -1.74200e-02], + [-1.34800e-01, 5.60700e-02, 2.72300e-02, -1.25800e-03], + [-9.23500e-02, 3.78400e-02, 6.15000e-03, 4.19500e-03]]) +# Reaction index: Chemkin #545; RMG #19788 +# PDep reaction: PDepNetwork #220 +# Flux pairs: C5H5O(2021), C5H5O(2020); + +# Reaction 545 +chebyshev_reaction('C5H5O(2021) (+ M) <=> C5H5O(2020) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.82600e+00, 1.75700e+00, 3.09300e-02, 1.65800e-02], + [ 3.66800e+00, 6.30700e-01, -2.90600e-01, 4.20300e-02], + [-4.37300e-01, 3.61200e-01, -5.00000e-02, -3.88000e-02], + [-1.68000e-01, 1.03300e-01, 3.76400e-02, -1.93200e-02], + [-5.98800e-02, 1.26000e-02, 2.38600e-02, 3.53700e-03], + [-2.53500e-02, 2.75600e-03, 2.82200e-03, 5.04400e-03]]) +# Reaction index: Chemkin #546; RMG #16874 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2021); + +# Reaction 546 +chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.65900e+01, 2.96000e-01, -9.44700e-02, 1.66700e-02], + [ 2.73000e+01, 4.74000e-01, -1.28100e-01, 1.11500e-02], + [-4.55400e-02, 2.78800e-01, -4.23200e-02, -1.12500e-02], + [-7.95300e-02, 1.21200e-01, 1.24300e-02, -1.78600e-02], + [-6.68300e-02, 4.68900e-02, 2.22400e-02, -1.04300e-02], + [-4.44400e-02, 2.68500e-02, 1.12300e-02, -1.63400e-03]]) +# Reaction index: Chemkin #547; RMG #19790 +# PDep reaction: PDepNetwork #220 +# Flux pairs: C5H5O(2021), CdCCdCCJdO(406); + +# Reaction 547 +chebyshev_reaction('C5H5O(2021) (+ M) <=> CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.82000e+00, 2.13000e+00, -6.53700e-02, 2.73200e-03], + [-5.22600e-01, 2.61600e-01, -8.69000e-02, 1.45700e-02], + [-2.03300e-01, 1.74600e-01, -5.20100e-02, 2.82600e-03], + [-1.00200e-01, 9.02700e-02, -1.87800e-02, -4.37100e-03], + [-4.76300e-02, 3.55600e-02, -9.07400e-04, -5.09000e-03], + [-2.10000e-02, 1.09900e-02, 3.19500e-03, -2.59600e-03]]) +# Reaction index: Chemkin #548; RMG #1912 +# Library reaction: CurranPentane +# Flux pairs: CO(108), CdCCdCCJdO(406); C4H5-N(188), CdCCdCCJdO(406); + +# Reaction 548 +reaction('CO(108) + C4H5-N(188) <=> CdCCdCCJdO(406)', [1.510000e+11, 0.0, 4.81]) +# Reaction index: Chemkin #549; RMG #15265 +# PDep reaction: PDepNetwork #119 +# Flux pairs: C5H5O(1347), CO(108); C5H5O(1347), C4H5-N(188); + +# Reaction 549 +chebyshev_reaction('C5H5O(1347) (+ M) <=> CO(108) + C4H5-N(188) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.54400e+01, 1.78300e+00, -1.34400e-01, -5.93600e-02], + [ 2.82200e+01, 9.65100e-02, 5.60000e-02, 2.10400e-02], + [-7.38800e-02, 1.17000e-02, 9.09400e-03, 5.74500e-03], + [-1.93600e-01, 1.58900e-02, 9.48500e-03, 3.88200e-03], + [-1.35600e-01, 1.47000e-02, 8.50600e-03, 3.18100e-03], + [-2.11300e-02, 3.91900e-03, 2.36900e-03, 9.94300e-04]]) +# Reaction index: Chemkin #550; RMG #20107 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 550 +reaction('CH2CHO(73) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #551; RMG #20110 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 551 +reaction('CH2CHO(73) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #552; RMG #20113 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 552 +reaction('CH2CHO(73) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #553; RMG #20116 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 553 +reaction('CH2CHO(73) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #554; RMG #20119 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 554 +reaction('CH2CHO(73) + C8H11O(10) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #555; RMG #20122 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 555 +reaction('CH2CHO(73) + C8H11O(12) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #556; RMG #20125 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); CH2CHO(73), CH2CO(107); +# Estimated from node Root_Ext-1R!H-R_N-4R->O + +# Reaction 556 +reaction('CH2CHO(73) + C8H11O(14) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) +# Reaction index: Chemkin #557; RMG #20144 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); CHCHO(145), CH2CHO(73); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 557 +reaction('CHCHO(145) + PB8(20) <=> CH2CHO(73) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #558; RMG #20146 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); CHCHO(145), CH2CHO(73); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 558 +reaction('CHCHO(145) + PB9(21) <=> CH2CHO(73) + 2BF(1)', [1.547936e+12, 0.025, 0.0]) +# Reaction index: Chemkin #559; RMG #20148 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); CHCHO(145), CH2CHO(73); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 559 +reaction('CHCHO(145) + PB10(22) <=> CH2CHO(73) + 2BF(1)', [1.547936e+12, 0.025, 0.0]) +# Reaction index: Chemkin #560; RMG #17608 +# PDep reaction: PDepNetwork #183 +# Flux pairs: 2BF(1), C8H12O2(2847); OH_rad(18), H_rad(19); + +# Reaction 560 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.77500e+00, -1.22200e+00, -1.26600e-01, 3.49000e-04], + [ 4.08600e+00, 8.76500e-01, -4.27200e-02, -2.84900e-02], + [ 2.76700e-01, 2.22100e-01, 5.59900e-02, -9.93400e-03], + [ 7.87600e-02, 2.41100e-02, 3.43200e-02, 4.03200e-03], + [ 7.75000e-02, 1.14900e-02, 1.12100e-02, 3.27700e-03], + [ 2.19300e-02, 2.84800e-03, 5.81000e-03, 1.70100e-03]]) +# Reaction index: Chemkin #561; RMG #18816 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 561 +reaction('O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2847)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #562; RMG #18826 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2847); + +# Reaction 562 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.29100e+00, 5.15100e-01, -9.57100e-02, 3.34700e-03], + [ 1.22900e+01, 7.54200e-01, -9.11100e-02, -1.53900e-02], + [-3.01200e-01, 3.58200e-01, 8.30700e-03, -1.93300e-02], + [-1.62000e-01, 1.30300e-01, 2.99800e-02, -7.49300e-03], + [-8.42500e-02, 4.39000e-02, 1.90600e-02, 2.71900e-05], + [-3.95000e-02, 8.50000e-03, 1.09600e-02, 1.20000e-03]]) +# Reaction index: Chemkin #563; RMG #19198 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2847); + +# Reaction 563 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.67300e+00, -8.10800e-01, -2.25000e-01, 8.41300e-03], + [ 1.41000e+01, 1.33800e+00, -1.23100e-01, -2.93800e-02], + [-3.67200e-01, 4.72700e-01, 1.50600e-02, -1.48400e-02], + [-2.15800e-01, 1.86600e-01, 1.78900e-02, -6.86600e-03], + [-8.33200e-02, 1.10500e-01, 1.24700e-02, -5.90100e-03], + [-6.07100e-02, 4.88200e-02, 1.41800e-02, -3.26900e-03]]) +# Reaction index: Chemkin #564; RMG #20331 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(14); + +# Reaction 564 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.48600e+01, 1.90600e+00, -5.70200e-02, -2.45200e-02], + [ 3.48800e+01, 5.83400e-02, 3.98100e-02, 2.07900e-02], + [-8.84900e-01, 3.93000e-02, 1.97200e-02, 4.82500e-03], + [-4.72800e-01, 1.76800e-02, 8.14400e-03, 1.53300e-03], + [-2.07800e-01, -1.52700e-02, -7.98100e-03, -1.92000e-03], + [-8.45800e-02, -7.28600e-03, -3.63600e-03, -9.53100e-04]]) +# Reaction index: Chemkin #565; RMG #17634 +# PDep reaction: PDepNetwork #183 +# Flux pairs: 2BF(1), C8H12O2(2871); OH_rad(18), H_rad(19); + +# Reaction 565 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.50900e+00, -1.21100e+00, -1.28600e-01, 5.90700e-04], + [ 4.24300e+00, 8.74200e-01, -3.89800e-02, -2.91500e-02], + [ 3.29200e-01, 2.17800e-01, 5.67600e-02, -9.33300e-03], + [ 6.73300e-02, 2.29400e-02, 3.38000e-02, 4.30900e-03], + [ 5.93100e-02, 1.14900e-02, 1.09600e-02, 3.28100e-03], + [ 1.36100e-02, 2.72200e-03, 5.75200e-03, 1.70000e-03]]) +# Reaction index: Chemkin #566; RMG #18818 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 566 +reaction('O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2871)', [4.000000e+10, -0.0, 1.371]) +# Reaction index: Chemkin #567; RMG #18828 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2871); + +# Reaction 567 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.60000e+00, 5.25100e-01, -9.80600e-02, 3.84000e-03], + [ 1.24800e+01, 7.57900e-01, -8.88400e-02, -1.63600e-02], + [-2.55900e-01, 3.55000e-01, 1.06000e-02, -1.93500e-02], + [-1.73200e-01, 1.27900e-01, 3.05400e-02, -7.10600e-03], + [-1.01900e-01, 4.29900e-02, 1.90000e-02, 2.17700e-04], + [-4.76500e-02, 7.96300e-03, 1.09200e-02, 1.25700e-03]]) +# Reaction index: Chemkin #568; RMG #19223 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2871); + +# Reaction 568 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.93100e+00, -7.96500e-01, -2.27200e-01, 8.46600e-03], + [ 1.42500e+01, 1.34000e+00, -1.19900e-01, -2.99500e-02], + [-3.14900e-01, 4.71000e-01, 1.59500e-02, -1.46600e-02], + [-2.29500e-01, 1.86100e-01, 1.82400e-02, -6.97100e-03], + [-1.02400e-01, 1.10300e-01, 1.29100e-02, -5.96900e-03], + [-6.94400e-02, 4.83500e-02, 1.44700e-02, -3.21500e-03]]) +# Reaction index: Chemkin #569; RMG #20515 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(2847); + +# Reaction 569 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.73000e+00, 8.13100e-01, -1.53500e-01, 2.31000e-03], + [ 2.64300e+00, 1.07300e+00, -1.05000e-01, -3.29700e-02], + [-5.10700e-01, 4.02900e-01, 4.49800e-02, -2.00600e-02], + [-2.80700e-01, 1.33700e-01, 3.57500e-02, 7.12800e-03], + [-1.76200e-01, 6.98400e-02, 4.71800e-03, 1.00200e-02], + [-1.09800e-01, 3.87800e-02, -3.82400e-03, 4.36100e-03]]) +# Reaction index: Chemkin #570; RMG #20433 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), 2BF_radical_3(8); + +# Reaction 570 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.84900e+01, 5.64700e-01, -2.52400e-01, -1.60700e-02], + [ 2.37800e+01, 8.37000e-01, 2.62100e-02, -1.71300e-02], + [-1.00100e+00, 2.73700e-01, 6.15800e-02, -2.43300e-02], + [-5.46700e-01, 1.32600e-01, 4.58500e-02, 6.28300e-03], + [-3.05300e-01, 5.12500e-02, 1.85300e-02, 1.01800e-02], + [-1.46800e-01, -8.88000e-03, 6.63400e-03, 3.60900e-03]]) +# Reaction index: Chemkin #571; RMG #20481 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), 2BF_radical_3(8); + +# Reaction 571 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.72400e+01, 8.03900e-01, -1.25400e-01, 3.17600e-02], + [ 2.33600e+01, 7.66000e-01, -3.54700e-02, -4.59700e-02], + [-6.76700e-01, 3.20700e-01, 7.58400e-02, -2.73500e-02], + [-3.43700e-01, 1.16200e-01, 4.04500e-02, 5.73200e-03], + [-1.38500e-01, 1.37300e-02, 6.50800e-03, 9.30900e-03], + [-3.47400e-02, -3.55800e-02, 1.35000e-03, 5.19800e-03]]) +# Reaction index: Chemkin #572; RMG #20587 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(14); + +# Reaction 572 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.46000e+01, 1.80900e+00, -1.16600e-01, -5.12900e-02], + [ 3.47300e+01, 1.96700e-03, 6.71300e-03, 6.94500e-03], + [-1.48300e+00, 8.27500e-02, 4.74200e-02, 1.77100e-02], + [-5.27200e-01, 4.53500e-02, 2.46200e-02, 8.47900e-03], + [-2.28100e-01, 4.65000e-03, 3.13400e-03, 2.24300e-03], + [-1.34400e-01, 9.66100e-03, 5.52200e-03, 2.10300e-03]]) +# Reaction index: Chemkin #573; RMG #18940 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3189); + +# Reaction 573 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.15000e+01, 7.54400e-01, -2.63900e-01, 1.34500e-02], + [ 2.56000e+01, 6.40600e-01, -4.12300e-02, -6.44800e-02], + [-1.80400e-01, 1.84200e-01, 8.46600e-02, -1.93600e-02], + [-1.93400e-01, 1.13400e-01, 4.74000e-02, 4.79700e-03], + [-1.45100e-01, 8.74900e-02, 2.34700e-02, 3.19700e-03], + [-7.99000e-02, 2.69400e-02, 1.56600e-02, 2.78800e-03]]) +# Reaction index: Chemkin #574; RMG #19024 +# PDep reaction: PDepNetwork #183 +# Flux pairs: 2BF(1), C8H12O2(3189); OH_rad(18), H_rad(19); + +# Reaction 574 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.83200e+00, -1.16500e+00, -2.52200e-01, 1.19100e-02], + [ 1.56500e+01, 7.08800e-01, -1.45200e-02, -6.60300e-02], + [ 8.93900e-02, 1.70600e-01, 9.62000e-02, -1.32500e-02], + [-1.26300e-02, 8.24000e-02, 4.66900e-02, 1.08600e-02], + [ 2.06400e-03, 6.63000e-02, 1.98600e-02, 5.69400e-03], + [-2.56200e-02, 1.71500e-02, 1.24100e-02, 3.50100e-03]]) +# Reaction index: Chemkin #575; RMG #19087 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3189); + +# Reaction 575 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.13900e+01, 9.17100e-01, -2.65300e-01, 2.25900e-02], + [ 2.56700e+01, 5.32100e-01, 2.24700e-02, -5.74700e-02], + [-1.83600e-01, 1.47200e-01, 6.18700e-02, -9.28000e-03], + [-1.82500e-01, 1.12800e-01, 2.90600e-02, -2.18200e-03], + [-1.43000e-01, 8.23500e-02, 1.84100e-02, -3.06900e-03], + [-7.38100e-02, 2.41400e-02, 1.36200e-02, 1.90300e-03]]) +# Reaction index: Chemkin #576; RMG #19264 +# Template reaction: Disproportionation +# Flux pairs: C8H12O2(3189), C8H13O2(2841); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 576 +reaction('C8H12O2(3189) + PB8(20) <=> 2BF(1) + C8H13O2(2841)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #577; RMG #19272 +# Template reaction: Disproportionation +# Flux pairs: C8H12O2(3189), C8H13O2(2841); PB9(21), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 577 +reaction('C8H12O2(3189) + PB9(21) <=> 2BF(1) + C8H13O2(2841)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #578; RMG #19280 +# Template reaction: Disproportionation +# Flux pairs: C8H12O2(3189), C8H13O2(2841); PB10(22), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 578 +reaction('C8H12O2(3189) + PB10(22) <=> 2BF(1) + C8H13O2(2841)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #579; RMG #19325 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C8H12O2(3189), C8H13O2(2841); +# Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 579 +reaction('hydroperoxyl(17) + C8H12O2(3189) <=> O2(16) + C8H13O2(2841)', [5.689542e-02, 4.126, 21.217]) +# Reaction index: Chemkin #580; RMG #22503 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(3210); + +# Reaction 580 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.59000e+00, 2.00400e+00, -7.44300e-03, -5.45300e-04], + [ 4.22100e-01, 8.89200e-02, -3.06900e-02, 3.00800e-03], + [-9.00400e-02, 1.47100e-01, -2.54900e-02, -2.23500e-03], + [-9.55000e-02, 1.00200e-01, -3.71900e-04, -2.96000e-03], + [-7.16100e-02, 4.36500e-02, -5.10700e-04, 2.78100e-03], + [-4.85000e-02, 2.88200e-02, -1.09600e-02, 2.60000e-03]]) +# Reaction index: Chemkin #581; RMG #22649 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(2847); + +# Reaction 581 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.09500e+00, 2.18800e+00, -2.64000e-01, -5.64000e-02], + [-2.15800e+00, 1.21800e+00, 6.50500e-02, 2.38200e-03], + [-1.31700e+00, 4.14400e-01, 3.70600e-02, 4.95000e-03], + [-6.17000e-01, 1.12100e-01, 5.10200e-02, 1.03100e-03], + [-2.72800e-01, -4.39000e-03, 2.72300e-02, 6.33300e-03], + [-1.15700e-01, -3.43300e-02, 3.02100e-03, 3.78000e-03]]) +# Reaction index: Chemkin #582; RMG #22495 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(2871); + +# Reaction 582 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.55500e+00, 2.74600e+00, -2.13900e-02, -1.09600e-02], + [-2.09900e+00, 8.74400e-01, -4.92600e-02, 1.58700e-02], + [-1.22400e+00, 4.24100e-01, 2.06400e-02, -1.43600e-02], + [-6.33300e-01, 8.58500e-02, 4.75800e-02, 3.92600e-04], + [-2.58200e-01, -4.66200e-02, 1.46600e-02, 7.99700e-03], + [-7.30300e-02, -4.96700e-02, -4.91500e-03, 1.98100e-03]]) +# Reaction index: Chemkin #583; RMG #20961 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(3210); + +# Reaction 583 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.51500e+00, 4.52300e-01, -9.02700e-03, -8.79400e-03], + [ 1.36400e+01, 5.14200e-01, -7.32900e-02, 1.69700e-02], + [-3.25800e-01, 4.46700e-01, -4.14400e-02, -1.74600e-02], + [-3.53800e-01, 2.99200e-01, 6.44600e-03, -1.27300e-02], + [-2.22700e-01, 1.47500e-01, 1.57800e-02, -6.28800e-03], + [-1.12400e-01, 5.71600e-02, 1.31300e-02, -3.80800e-03]]) +# Reaction index: Chemkin #584; RMG #20706 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), C8H12O2(2847); + +# Reaction 584 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.88900e+00, 2.57200e-01, -2.64300e-01, -5.57200e-02], + [ 1.13000e+01, 1.22300e+00, 6.11600e-02, 3.77800e-03], + [-9.95300e-01, 3.83900e-01, 4.74500e-02, 2.83800e-03], + [-5.26600e-01, 8.43500e-02, 5.28600e-02, 3.00500e-03], + [-2.52500e-01, -9.97300e-03, 2.35700e-02, 7.74800e-03], + [-1.09700e-01, -3.12400e-02, 1.10300e-03, 3.69100e-03]]) +# Reaction index: Chemkin #585; RMG #20707 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), 2BF_radical_3(8); + +# Reaction 585 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.52000e+01, 6.64900e-02, -6.69300e-02, -1.65100e-02], + [ 2.32500e+01, 3.46800e-01, 6.04800e-03, 2.21100e-02], + [-2.20800e-01, 1.93200e-01, -4.74000e-02, -4.07100e-03], + [-1.48800e-01, 1.62200e-01, -2.13400e-02, -2.80600e-03], + [-1.12900e-01, 1.07100e-01, -7.77300e-03, -3.04800e-03], + [-7.63000e-02, 5.96600e-02, 9.35700e-05, -2.95700e-03]]) +# Reaction index: Chemkin #586; RMG #20708 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(14); + +# Reaction 586 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.09800e+01, 1.65600e-01, -9.49800e-02, -1.38100e-02], + [ 3.30100e+01, 4.66200e-01, -4.30000e-02, 2.81600e-02], + [-1.06000e+00, 2.62100e-01, -4.90300e-02, -6.91100e-03], + [-4.45600e-01, 1.54700e-01, -1.57900e-03, -8.61700e-03], + [-2.31400e-01, 7.39600e-02, 1.32200e-02, -5.83900e-03], + [-9.50200e-02, 3.21400e-02, 7.73300e-03, -2.48100e-03]]) +# Reaction index: Chemkin #587; RMG #21384 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_2(6), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 587 +reaction('2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #588; RMG #21388 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 588 +reaction('2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #589; RMG #21392 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 589 +reaction('2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.358]) +# Reaction index: Chemkin #590; RMG #21396 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 590 +reaction('2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #591; RMG #21400 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(10), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 591 +reaction('C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #592; RMG #21404 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(12), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 592 +reaction('C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #593; RMG #21408 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(14), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 593 +reaction('C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #594; RMG #21439 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_2(6), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 594 +reaction('2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #595; RMG #21443 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 595 +reaction('2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #596; RMG #21447 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 596 +reaction('2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.563]) +# Reaction index: Chemkin #597; RMG #21451 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 597 +reaction('2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [3.941700e+12, -0.039, 0.0]) +# Reaction index: Chemkin #598; RMG #21455 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(10), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 598 +reaction('C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #599; RMG #21459 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(12), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 599 +reaction('C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #600; RMG #21463 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(14), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 600 +reaction('C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #601; RMG #334 +# Library reaction: CurranPentane +# Flux pairs: O2(16), C2H5O2(128); C2H5(127), C2H5O2(128); + +# Reaction 601 +pdep_arrhenius('O2(16) + C2H5(127) <=> C2H5O2(128)', + [(0.04, 'atm'), 3.398000e+53, -13.9, 9.279], + [(1.0, 'atm'), 9.362000e+59, -15.28, 14.24], + [(10.0, 'atm'), 1.262000e+60, -14.91, 16.24]) +# Reaction index: Chemkin #602; RMG #342 +# Library reaction: CurranPentane +# Flux pairs: C2H5O2(128), hydroperoxyl(17); C2H5O2(128), C2H4(103); + +# Reaction 602 +pdep_arrhenius('C2H5O2(128) <=> hydroperoxyl(17) + C2H4(103)', + [(0.04, 'atm'), 1.782000e+32, -7.1, 32.84], + [(1.0, 'atm'), 2.701000e+37, -8.47, 35.84], + [(10.0, 'atm'), 1.980000e+38, -8.46, 37.9]) +# Reaction index: Chemkin #603; RMG #22863 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(3210); + +# Reaction 603 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.81600e-01, 1.98500e+00, -1.34700e-02, -4.41000e-03], + [ 3.23500e+00, 4.80500e-02, -2.83600e-03, 7.42600e-03], + [-2.93300e-01, 6.72500e-02, -2.48200e-02, -1.54400e-03], + [-1.33600e-01, 8.28900e-02, -8.93900e-03, -1.01700e-03], + [-1.23200e-01, 5.11900e-02, 1.14200e-03, -1.11600e-03], + [-6.26800e-02, 2.08100e-02, 1.63400e-03, 1.04000e-03]]) +# Reaction index: Chemkin #604; RMG #22865 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(2847); + +# Reaction 604 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.63200e+00, 1.66900e+00, -3.04900e-01, -5.54500e-02], + [ 6.52500e-01, 1.17000e+00, 1.24700e-01, -4.79700e-03], + [-1.38400e+00, 4.28900e-01, 1.02000e-02, 8.84900e-03], + [-6.52300e-01, 2.67600e-01, 2.25400e-02, -1.04600e-03], + [-3.98100e-01, 1.03400e-01, 2.13100e-02, 6.80300e-04], + [-2.03200e-01, 4.09700e-03, 6.71300e-03, 2.48100e-03]]) +# Reaction index: Chemkin #605; RMG #22864 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(2871); + +# Reaction 605 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.10600e+00, 2.35700e+00, -3.94500e-02, -2.52100e-02], + [ 6.29600e-01, 8.45000e-01, 3.24900e-02, 2.27100e-02], + [-1.37900e+00, 3.99300e-01, -2.65800e-02, -3.28100e-03], + [-7.26800e-01, 2.40100e-01, 1.09900e-02, -3.78800e-03], + [-4.20700e-01, 7.78900e-02, 1.58700e-02, 2.07300e-03], + [-1.87500e-01, -6.46900e-04, 5.23200e-03, 2.27900e-03]]) +# Reaction index: Chemkin #606; RMG #22317 +# PDep reaction: PDepNetwork #236 +# Flux pairs: C4H5(3408), C4H5-N(188); + +# Reaction 606 +chebyshev_reaction('C4H5(3408) (+ M) <=> C4H5-N(188) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.84400e+00, 2.34300e-01, -1.70600e-01, 4.88300e-02], + [ 5.66500e+00, 1.82900e+00, 1.78200e-01, -8.08900e-02], + [-3.98200e-02, 1.03700e-01, -3.86500e-02, -1.59400e-02], + [-1.43900e-01, -2.00800e-01, -3.26200e-02, 2.76900e-02], + [-1.68100e-02, 1.56400e-03, 2.40600e-02, 1.42200e-02], + [-1.39400e-02, 3.40600e-02, 4.50900e-04, -9.18400e-03]]) +# Reaction index: Chemkin #607; RMG #20333 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), C8H12O2(3461); + +# Reaction 607 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.14500e+01, 2.50100e+00, 2.09600e-03, 1.29700e-02], + [ 1.66100e+01, 6.05000e-01, -6.22100e-02, 1.48200e-02], + [-6.33600e-01, 3.84800e-01, -2.99700e-02, -1.47200e-02], + [-4.57000e-01, 1.84000e-01, 7.38600e-04, -1.07200e-02], + [-2.99400e-01, 7.18900e-02, 1.45900e-02, -4.81000e-03], + [-1.68200e-01, 1.43200e-02, 1.43100e-02, -9.17900e-04]]) +# Reaction index: Chemkin #608; RMG #20592 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(3461); + +# Reaction 608 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.09000e+01, 2.08600e+00, -2.17700e-01, -5.11100e-02], + [ 1.59600e+01, 7.93900e-01, 1.51500e-02, 2.13600e-02], + [-7.02100e-01, 3.81100e-01, -1.94800e-02, -4.25600e-03], + [-4.95900e-01, 2.28900e-01, 2.36300e-02, -7.88300e-03], + [-2.87200e-01, 9.80300e-02, 3.03400e-02, -1.37000e-03], + [-1.57100e-01, 1.26400e-02, 1.58500e-02, 8.14300e-04]]) +# Reaction index: Chemkin #609; RMG #20822 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), C8H12O2(3461); + +# Reaction 609 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97800e+01, 1.07300e+00, -2.95300e-01, -4.39400e-02], + [ 1.63800e+01, 1.05100e+00, 2.08900e-01, -1.23600e-03], + [-3.38300e-01, -5.80700e-02, 4.89700e-02, 3.20000e-02], + [-2.65600e-01, -2.19900e-02, -1.70300e-02, 1.31900e-02], + [-1.78600e-01, 4.38900e-02, -3.59100e-03, 3.13900e-04], + [-1.29700e-01, 2.02100e-02, 3.57500e-04, 1.05900e-04]]) +# Reaction index: Chemkin #610; RMG #22207 +# PDep reaction: PDepNetwork #60 +# Flux pairs: C5H5O(1326), C5H5O(1347); hydroperoxyl(17), hydroperoxyl(17); + +# Reaction 610 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> hydroperoxyl(17) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.39600e+01, -6.06300e-02, -4.06900e-02, -2.12600e-02], + [ 2.57200e+01, 3.93600e-02, 2.57500e-02, 1.27400e-02], + [ 3.02500e-01, 6.89500e-04, 7.36200e-04, 6.69500e-04], + [ 8.93800e-02, 3.51100e-04, 2.43900e-04, 1.39200e-04], + [ 2.49800e-02, 2.98400e-04, 2.02100e-04, 1.07600e-04], + [ 6.39300e-03, 1.19700e-04, 8.32400e-05, 4.66000e-05]]) +# Reaction index: Chemkin #611; RMG #4456 +# Library reaction: JetSurF2.0 +# Flux pairs: c-C4H5(852), C2H4(103); H_rad(19), hcch(101); + +# Reaction 611 +reaction('H_rad(19) + c-C4H5(852) <=> hcch(101) + C2H4(103)', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #612; RMG #4458 +# Library reaction: JetSurF2.0 +# Flux pairs: c-C4H5(852), CH2CHO(73); O2(16), CH2CO(107); + +# Reaction 612 +reaction('O2(16) + c-C4H5(852) <=> CH2CO(107) + CH2CHO(73)', [4.800000e+11, 0.0, 19.0]) +# Reaction index: Chemkin #613; RMG #19911 +# PDep reaction: PDepNetwork #221 +# Flux pairs: C4H5-N(188), c-C4H5(852); + +# Reaction 613 +chebyshev_reaction('C4H5-N(188) (+ M) <=> c-C4H5(852) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.66700e+00, 4.32300e-01, -1.07200e-01, 9.63100e-03], + [ 7.03600e+00, 6.03600e-01, -9.96600e-02, -1.43200e-02], + [-4.00500e-01, 2.82100e-01, -5.68900e-03, -1.91400e-02], + [-1.60100e-01, 8.86300e-02, 2.11100e-02, -7.63800e-03], + [-5.79200e-02, 1.64700e-02, 1.33700e-02, 7.52900e-04], + [-2.00200e-02, 7.41700e-04, 2.88800e-03, 2.27900e-03]]) +# Reaction index: Chemkin #614; RMG #22053 +# PDep reaction: PDepNetwork #236 +# Flux pairs: C4H5(3408), c-C4H5(852); + +# Reaction 614 +chebyshev_reaction('C4H5(3408) (+ M) <=> c-C4H5(852) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.17900e+00, 7.85000e-01, -2.01200e-01, 1.38500e-02], + [ 3.80200e+00, 6.78500e-01, -4.16300e-02, -5.03200e-02], + [-4.16200e-01, 1.90000e-01, 2.30900e-02, -1.05400e-02], + [-1.60500e-01, 9.18200e-03, 2.21600e-02, 6.38800e-03], + [-5.12900e-02, 2.35900e-04, 9.63600e-03, 5.78500e-03], + [-1.83000e-02, 1.43700e-02, 4.61700e-03, 2.21600e-03]]) +# Reaction index: Chemkin #615; RMG #22494 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(3601); + +# Reaction 615 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3601) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.23000e+00, 3.79800e+00, -4.48500e-02, -3.94800e-03], + [-2.91000e+00, 2.24300e-01, 5.70600e-02, 4.26900e-03], + [-3.50800e-01, -4.68000e-02, -1.55300e-02, 5.61200e-05], + [-4.74300e-02, 1.92200e-02, -5.43200e-03, -1.06300e-03], + [-7.92500e-02, 2.34400e-02, 5.07800e-03, -8.17200e-04], + [-5.05800e-02, 2.82600e-03, 7.53100e-03, 2.63100e-04]]) +# Reaction index: Chemkin #616; RMG #22650 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(3461); + +# Reaction 616 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.15400e+00, 3.03100e+00, -2.90900e-01, -4.44800e-02], + [ 3.25400e+00, 1.03800e+00, 2.15100e-01, -5.17400e-03], + [-6.82400e-01, -7.23300e-02, 6.31700e-02, 2.89600e-02], + [-3.25800e-01, -4.74500e-02, -7.07800e-03, 1.29600e-02], + [-1.73900e-01, 2.34500e-02, 1.32200e-03, 8.14900e-05], + [-1.22000e-01, 6.81300e-03, 3.48300e-03, -3.36100e-04]]) +# Reaction index: Chemkin #617; RMG #22651 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), 2BF_radical_3(8); + +# Reaction 617 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.59900e+00, 1.93000e+00, -4.17200e-02, -1.74600e-02], + [ 1.04400e+01, 9.21000e-02, 5.38500e-02, 2.14900e-02], + [-3.77500e-01, -2.20600e-02, -1.13500e-02, -3.15400e-03], + [-6.88300e-02, 4.67200e-04, -2.90100e-04, -5.47700e-04], + [-7.46800e-03, 2.62700e-04, 3.59400e-05, -1.15400e-04], + [-1.73800e-03, -1.36400e-03, -7.96100e-04, -3.32500e-04]]) +# Reaction index: Chemkin #618; RMG #22652 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(14); + +# Reaction 618 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.34000e+01, 1.94000e+00, -3.97400e-02, -2.00700e-02], + [ 2.03800e+01, 6.93300e-02, 4.50800e-02, 2.20700e-02], + [-1.14000e+00, -1.20500e-02, -7.02000e-03, -2.56900e-03], + [-3.57100e-01, 3.70000e-03, 2.14800e-03, 7.89000e-04], + [-1.44000e-01, 3.05600e-03, 2.04300e-03, 1.05200e-03], + [-3.94300e-02, -2.23300e-03, -1.44100e-03, -6.91900e-04]]) +# Reaction index: Chemkin #619; RMG #22866 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(3461); + +# Reaction 619 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.86800e+00, 2.87000e+00, -3.04500e-01, -4.17800e-02], + [ 7.37700e+00, 1.09200e+00, 1.80600e-01, -1.32300e-02], + [-6.52500e-01, 2.88400e-02, 8.48800e-02, 2.01000e-02], + [-3.96600e-01, -4.03900e-02, 1.04900e-02, 1.69900e-02], + [-2.51100e-01, 4.01600e-03, -5.00200e-04, 3.76200e-03], + [-1.40000e-01, -1.89100e-03, -3.58900e-04, -1.59400e-04]]) +# Reaction index: Chemkin #620; RMG #22867 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), 2BF_radical_3(8); + +# Reaction 620 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.23100e+01, 1.92200e+00, -4.62600e-02, -1.92100e-02], + [ 1.50800e+01, 9.74000e-02, 5.65700e-02, 2.22200e-02], + [-3.39100e-01, -1.86400e-02, -9.02900e-03, -1.95200e-03], + [-1.98300e-01, 9.59900e-04, 9.31900e-05, -2.93500e-04], + [-1.31900e-01, -2.33300e-04, -2.93700e-04, -2.75400e-04], + [-4.35800e-02, -2.15900e-03, -1.29500e-03, -5.62700e-04]]) +# Reaction index: Chemkin #621; RMG #22868 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(14); + +# Reaction 621 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.87800e+01, 1.93800e+00, -4.11600e-02, -2.07800e-02], + [ 2.54800e+01, 6.87400e-02, 4.46500e-02, 2.18000e-02], + [-9.38200e-01, -1.08900e-02, -6.23400e-03, -2.15400e-03], + [-4.57900e-01, 4.91100e-03, 2.96100e-03, 1.21500e-03], + [-2.75800e-01, 3.76000e-03, 2.51000e-03, 1.29000e-03], + [-8.97000e-02, -2.04200e-03, -1.31400e-03, -6.25100e-04]]) +# Reaction index: Chemkin #622; RMG #23723 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(1422); C6H6O(1445), C8H10O(1422); + +# Reaction 622 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.70800e+01, 3.60000e-01, -3.57300e-01, -4.23800e-02], + [ 1.74200e+01, 1.31900e+00, 1.02000e-01, -3.21300e-02], + [-6.47500e-01, 2.83900e-01, 1.28000e-01, 4.51800e-04], + [-2.96300e-01, -7.51200e-02, 4.51500e-02, 1.97400e-02], + [-7.19900e-02, -7.18000e-02, -1.16900e-02, 1.09400e-02], + [-2.08200e-02, -3.43700e-03, -1.34700e-02, -1.23900e-03]]) +# Reaction index: Chemkin #623; RMG #24251 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), C8H12O2(2847); + +# Reaction 623 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.51200e-01, -2.55500e-01, -3.31200e-01, -2.65700e-02], + [ 8.98900e+00, 1.19400e+00, -8.06300e-03, -3.55000e-02], + [-4.74800e-01, 4.98900e-01, -2.36800e-02, 1.57200e-02], + [-3.03100e-01, 2.72100e-01, -6.34300e-03, -3.94000e-03], + [-2.00200e-01, 1.22300e-01, 1.55200e-02, -5.37800e-03], + [-1.42100e-01, 3.22500e-02, 1.02200e-02, 1.40600e-03]]) +# Reaction index: Chemkin #624; RMG #20514 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(3525); + +# Reaction 624 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3525) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.71700e-01, 5.89900e-01, -7.29800e-02, -1.97700e-02], + [ 8.26700e+00, 6.49900e-01, -8.80900e-02, 2.39100e-02], + [-4.65100e-01, 5.15500e-01, -7.43200e-02, -2.54800e-03], + [-3.61900e-01, 3.14500e-01, -1.39000e-03, -1.72500e-02], + [-2.14500e-01, 1.35700e-01, 2.66400e-02, -5.49100e-03], + [-1.19000e-01, 5.42100e-02, 1.81600e-02, 1.94100e-03]]) +# Reaction index: Chemkin #625; RMG #24253 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), C8H12O2(3210); + +# Reaction 625 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.21000e+00, -9.79400e-01, -1.17400e-01, -4.09500e-03], + [ 1.54000e+01, 1.33000e+00, -1.78900e-01, -7.59300e-03], + [-2.11300e-01, 7.26600e-01, -2.77100e-03, -4.12300e-02], + [-2.40300e-01, 2.78500e-01, 5.94300e-02, -7.69000e-03], + [-1.42000e-01, 8.91100e-02, 2.56900e-02, 9.35700e-03], + [-1.19700e-01, 4.15300e-02, 2.99600e-03, 1.49700e-03]]) +# Reaction index: Chemkin #626; RMG #22731 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(3525); + +# Reaction 626 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3525) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.56500e+00, 1.28100e+00, -1.19800e-01, -5.09400e-03], + [-8.89300e-01, 1.59700e+00, -1.53300e-01, -2.45400e-03], + [-1.11000e+00, 6.35000e-01, 2.48000e-02, -3.26900e-02], + [-4.74900e-01, 9.13000e-02, 5.34000e-02, -3.34700e-03], + [-1.42600e-01, -2.56100e-02, 6.21600e-03, 5.75100e-03], + [-6.07100e-02, -2.63800e-03, -6.71900e-03, -1.06600e-03]]) +# Reaction index: Chemkin #627; RMG #23011 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(3525); + +# Reaction 627 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3525) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.53000e+00, 8.47400e-01, -8.69800e-02, -1.98300e-02], + [ 2.03900e+00, 1.38700e+00, -7.87500e-02, 1.78700e-02], + [-1.03000e+00, 6.65300e-01, -4.67600e-02, -2.06900e-02], + [-5.80000e-01, 2.74300e-01, 2.94300e-02, -1.27800e-02], + [-3.37400e-01, 4.48900e-02, 1.68600e-02, 2.12700e-03], + [-1.51300e-01, 7.74300e-05, -9.43100e-03, 2.18500e-03]]) +# Reaction index: Chemkin #628; RMG #24255 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), C8H12O2(3461); + +# Reaction 628 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31100e+01, 7.84600e-01, -3.60500e-01, -4.10000e-02], + [ 1.72100e+01, 1.58800e+00, -7.09200e-02, -1.68900e-02], + [-6.19700e-01, 5.44900e-01, 1.74600e-02, -2.61100e-02], + [-3.43800e-01, 1.57000e-01, 4.81100e-02, 4.23700e-03], + [-1.88600e-01, 4.23600e-02, 2.28900e-02, 1.08600e-02], + [-1.57700e-01, 1.36000e-02, 7.24100e-03, -4.35800e-04]]) +# Reaction index: Chemkin #629; RMG #24256 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), 2BF_radical_3(8); + +# Reaction 629 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.89500e+01, -8.50000e-02, -3.59000e-01, 3.30000e-02], + [ 2.39200e+01, 1.45500e+00, 4.09400e-02, -1.05000e-01], + [-6.83900e-01, 3.81900e-01, 1.40100e-01, -1.43500e-02], + [-1.97100e-01, 5.29200e-02, 4.22700e-02, 2.23600e-02], + [-8.12800e-02, 5.18700e-03, -5.02100e-03, 8.48000e-03], + [-8.90800e-02, -7.53400e-03, 2.46200e-03, -3.14500e-04]]) +# Reaction index: Chemkin #630; RMG #24257 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(14); + +# Reaction 630 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.61100e+01, 1.39700e+00, -3.18700e-01, -1.01400e-01], + [ 3.49300e+01, 3.30800e-01, 1.41300e-01, 1.64800e-02], + [-1.53400e+00, 5.78800e-02, 5.09100e-02, 3.03400e-02], + [-3.64800e-01, 9.44900e-04, 4.91600e-03, 6.93300e-03], + [-1.60200e-01, 1.13200e-02, 3.44200e-03, -6.13100e-05], + [-1.84700e-01, 3.15100e-02, 1.60300e-02, 3.96000e-03]]) +# Reaction index: Chemkin #631; RMG #38533 +# PDep reaction: PDepNetwork #396 +# Flux pairs: C2H2O(2693), CHCHO(145); + +# Reaction 631 +chebyshev_reaction('C2H2O(2693) (+ M) <=> CHCHO(145) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.56900e+00, 2.22700e+00, 9.34300e-02, 4.11400e-02], + [ 2.30200e-01, -6.54200e-02, -1.13200e-01, -3.70200e-02], + [ 1.99000e-01, 6.18500e-02, -2.75400e-02, -1.23700e-02], + [ 2.73400e-02, 5.93800e-02, -3.80200e-03, -1.63400e-03], + [-4.13200e-02, 3.51700e-02, 1.65500e-03, 5.94900e-04], + [-4.42000e-02, 1.58600e-02, 2.19400e-03, 4.48100e-04]]) +# Reaction index: Chemkin #632; RMG #38624 +# PDep reaction: PDepNetwork #396 +# Flux pairs: C2H2O(2693), CH2CO(107); + +# Reaction 632 +chebyshev_reaction('C2H2O(2693) (+ M) <=> CH2CO(107) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.77900e+00, 2.01900e+00, -1.18700e-02, -3.62100e-03], + [-4.60000e-01, 5.32200e-02, -1.01200e-02, -2.18100e-04], + [-1.66000e-01, 4.08800e-02, -9.32100e-03, -1.27300e-03], + [-9.08200e-02, 2.96900e-02, -5.28000e-03, -8.02700e-04], + [-4.89000e-02, 1.86400e-02, -2.13900e-03, -4.93900e-04], + [-2.24600e-02, 1.00800e-02, -3.24400e-04, -3.02500e-04]]) +# Reaction index: Chemkin #633; RMG #1115 +# Library reaction: CurranPentane +# Flux pairs: H_rad(19), PC4H9(264); C4H8-1(270), PC4H9(264); + +# Reaction 633 +reaction('H_rad(19) + C4H8-1(270) <=> PC4H9(264)', [2.500000e+11, 0.51, 2.62]) +# Reaction index: Chemkin #634; RMG #1118 +# Library reaction: CurranPentane +# Flux pairs: PC4H9(264), C4H8-1(270); O2(16), hydroperoxyl(17); + +# Reaction 634 +reaction('O2(16) + PC4H9(264) <=> hydroperoxyl(17) + C4H8-1(270)', [8.370000e-01, 3.59, 11.96]) +# Reaction index: Chemkin #635; RMG #4334 +# Library reaction: JetSurF2.0 +# Flux pairs: C4H8-1(270), C2H5(127); H_rad(19), C2H4(103); + +# Reaction 635 +reaction('H_rad(19) + C4H8-1(270) <=> C2H4(103) + C2H5(127)', [1.600000e+22, -2.39, 11.18]) +# Reaction index: Chemkin #636; RMG #4335 +# Library reaction: JetSurF2.0 +# Flux pairs: C4H8-1(270), C3H6(177); H_rad(19), R1_44(40); + +# Reaction 636 +reaction('H_rad(19) + C4H8-1(270) <=> R1_44(40) + C3H6(177)', [3.200000e+22, -2.39, 11.18]) +# Reaction index: Chemkin #637; RMG #4346 +# Library reaction: JetSurF2.0 +# Flux pairs: PC4H9(264), C4H8-1(270); H_rad(19), H2(23); + +# Reaction 637 +reaction('H_rad(19) + PC4H9(264) <=> H2(23) + C4H8-1(270)', [1.800000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #638; RMG #12723 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), P3-2(60); 2BF(1), C4H8-1(270); + +# Reaction 638 +chebyshev_reaction('2BF(1) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.46000e+01, -9.52800e-01, -3.51600e-01, 4.97100e-02], + [ 3.30300e+01, 2.03100e+00, -1.63200e-01, -1.76900e-01], + [-4.23700e-01, 6.27300e-01, 2.45600e-01, 3.37700e-02], + [-4.97800e-01, -9.88800e-02, 6.33200e-02, 2.22800e-02], + [-1.35700e-01, -1.07000e-01, -1.00900e-02, -4.12100e-03], + [ 1.59000e-02, -6.24800e-03, 1.30100e-03, 6.88100e-03]]) +# Reaction index: Chemkin #639; RMG #12751 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), P3-2(60); NC3H7(175), C4H8-1(270); + +# Reaction 639 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.56700e+01, -1.64900e+00, -3.35800e-01, 1.27400e-02], + [ 1.09300e+01, 1.68500e+00, 1.61300e-01, -1.09100e-01], + [-1.84900e-01, 5.21800e-02, 1.57000e-01, 6.35000e-02], + [-3.29800e-01, -1.87000e-01, -2.52500e-02, 3.43000e-03], + [-9.14900e-02, -1.55200e-02, -1.17500e-02, 3.84900e-03], + [-1.09400e-02, 3.36800e-02, 2.93400e-03, 4.81300e-03]]) +# Reaction index: Chemkin #640; RMG #12779 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), P3-2(60); C8H12O(1334), C4H8-1(270); + +# Reaction 640 +chebyshev_reaction('C8H12O(1334) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.04500e+01, 4.16900e-01, -3.32900e-01, -3.13300e-02], + [ 1.81500e+01, 1.41900e+00, 1.31000e-01, -3.37300e-02], + [-3.05500e-01, 1.71400e-01, 1.07200e-01, 4.52500e-03], + [-1.96800e-01, -1.03800e-01, 3.73300e-02, 1.71100e-02], + [-5.90400e-02, -3.81300e-02, -3.16300e-03, 1.44000e-02], + [-4.07500e-02, 1.87500e-02, -8.03200e-03, 1.42200e-03]]) +# Reaction index: Chemkin #641; RMG #12807 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), P3-2(60); C8H12O(1300), C4H8-1(270); + +# Reaction 641 +chebyshev_reaction('C8H12O(1300) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47100e+01, 7.82700e-01, -1.63600e-01, 4.78700e-02], + [ 8.70100e+00, 1.08500e+00, -6.62700e-02, -1.46000e-01], + [-5.45100e-02, 2.49500e-01, 2.12500e-01, 5.40000e-02], + [-2.89900e-01, -1.68600e-01, 6.61500e-03, 2.95000e-02], + [-9.00100e-02, -6.11300e-02, -3.98200e-02, -6.44500e-03], + [ 4.43100e-03, 3.41700e-02, -1.25400e-03, -9.94300e-04]]) +# Reaction index: Chemkin #642; RMG #12835 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), P3-2(60); C8H12O(1732), C4H8-1(270); + +# Reaction 642 +chebyshev_reaction('C8H12O(1732) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.90300e+00, 1.57500e+00, -1.96700e-01, -4.33800e-02], + [ 2.15700e+00, 4.20300e-01, 1.59200e-01, 4.72400e-03], + [ 3.74700e-01, -4.03400e-02, 8.76100e-03, 2.20000e-02], + [-1.32100e-02, -1.82700e-02, -1.03400e-02, -1.00800e-03], + [-3.59400e-02, 1.97600e-02, 7.39300e-03, -5.64100e-04], + [-2.62900e-02, 7.21300e-03, 5.47600e-03, 2.62700e-03]]) +# Reaction index: Chemkin #643; RMG #12863 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), P3-2(60); C8H12O(1825), C4H8-1(270); + +# Reaction 643 +chebyshev_reaction('C8H12O(1825) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.15900e+01, 1.02200e+00, -3.02200e-01, -2.38400e-02], + [ 1.32900e+01, 7.39000e-01, 1.29400e-01, -4.38200e-02], + [-5.05700e-01, 1.06700e-01, 9.24600e-02, 1.64800e-02], + [-2.11800e-01, 5.80200e-03, 2.69200e-02, 1.88300e-02], + [-1.44100e-01, 1.85100e-02, 3.62300e-03, 3.13400e-03], + [-8.87300e-02, 1.20600e-02, 3.21500e-03, 3.12900e-04]]) +# Reaction index: Chemkin #644; RMG #12891 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), P3-2(60); C8H12O(1354), C4H8-1(270); + +# Reaction 644 +chebyshev_reaction('C8H12O(1354) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.66000e+00, 2.00000e+00, -1.17900e-05, -2.08000e-06], + [ 7.81400e+00, 2.14900e-05, 3.67000e-06, -1.08900e-06], + [-2.39700e-01, 3.93100e-06, 3.85600e-06, 2.47900e-07], + [-5.89000e-02, 4.74900e-07, 1.51300e-06, 1.32200e-06], + [-2.34100e-02, 4.80100e-07, -2.44500e-07, 2.58100e-07], + [-1.07200e-02, 6.20400e-07, -2.56700e-07, -1.09800e-07]]) +# Reaction index: Chemkin #645; RMG #15050 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), P3-2(60); C8H12O(1339), C4H8-1(270); + +# Reaction 645 +chebyshev_reaction('C8H12O(1339) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.83600e+01, 2.71900e-01, -7.31200e-02, 1.33400e-02], + [ 2.32600e+01, 4.59900e-01, -1.04900e-01, 1.14800e-02], + [-1.42700e-01, 2.97000e-01, -3.50500e-02, -9.07000e-03], + [-1.57500e-01, 1.57800e-01, 9.88900e-03, -1.56900e-02], + [-1.35200e-01, 8.03500e-02, 1.86200e-02, -9.47200e-03], + [-9.09200e-02, 4.58200e-02, 1.04400e-02, -1.51400e-03]]) +# Reaction index: Chemkin #646; RMG #16909 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), P3-2(60); C8H12O(1363), C4H8-1(270); + +# Reaction 646 +chebyshev_reaction('C8H12O(1363) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49700e+01, 1.81000e-01, -6.14100e-02, 1.13200e-02], + [ 2.10000e+01, 3.22800e-01, -1.03200e-01, 1.59400e-02], + [-6.73500e-02, 2.31000e-01, -5.97000e-02, 2.53400e-03], + [-8.70500e-02, 1.34700e-01, -1.89100e-02, -7.37000e-03], + [-7.72400e-02, 6.69800e-02, 3.32300e-03, -9.25500e-03], + [-4.63300e-02, 3.24300e-02, 8.11500e-03, -5.74500e-03]]) +# Reaction index: Chemkin #647; RMG #20271 +# PDep reaction: PDepNetwork #231 +# Flux pairs: C2H4(103), C4H8-1(270); C2H4(103), C4H8-1(270); + +# Reaction 647 +chebyshev_reaction('C2H4(103) + C2H4(103) (+ M) <=> C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47100e+01, 1.90000e-01, -2.49800e-01, -6.18900e-02], + [ 1.90000e+01, 8.81100e-01, -3.10700e-02, 7.23600e-03], + [-3.43900e-01, 4.85300e-01, 5.57900e-02, -3.78900e-03], + [-3.52400e-01, 1.12300e-01, 4.14100e-02, -1.38200e-03], + [-1.79100e-01, -1.93400e-02, 1.50800e-02, 3.94400e-03], + [-5.42300e-02, -1.68600e-02, 5.19900e-03, 3.21900e-03]]) +# Reaction index: Chemkin #648; RMG #23652 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(4192); + +# Reaction 648 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(4192) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.22600e+00, -1.14600e+00, -1.02600e-01, -1.97600e-03], + [ 1.12300e+01, 1.07400e+00, -1.53000e-01, 4.27100e-02], + [-5.28600e-01, 6.69500e-01, -4.71700e-02, -1.12800e-02], + [-7.19000e-01, 2.64300e-01, 5.57600e-02, -1.54500e-02], + [-3.59900e-01, 5.26200e-02, 4.74600e-02, 4.10100e-03], + [-1.33600e-01, 1.92400e-02, 7.12100e-03, 7.10700e-03]]) +# Reaction index: Chemkin #649; RMG #25469 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), C8H12O2(3210); + +# Reaction 649 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.24300e+01, -2.19500e+00, -2.31400e-01, 1.38100e-02], + [ 1.54100e+01, 2.13900e+00, -2.36300e-01, -6.87800e-03], + [-7.28400e-01, 6.42800e-01, 2.88400e-02, -2.88200e-02], + [-4.59800e-01, 3.17900e-02, 3.99300e-02, 1.43800e-03], + [-1.13700e-01, -1.27700e-02, -2.06700e-03, 2.60600e-03], + [-2.51700e-02, 3.06500e-02, -5.42800e-03, -1.55900e-03]]) +# Reaction index: Chemkin #650; RMG #25467 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), C8H12O2(2847); + +# Reaction 650 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.40400e+00, -1.67100e+00, -3.33900e-01, -4.04100e-02], + [ 1.06200e+01, 1.79800e+00, -2.07900e-02, -1.75900e-02], + [-1.09100e+00, 7.12500e-01, -2.41700e-02, 9.51800e-03], + [-8.62700e-01, 2.58400e-01, 1.54500e-02, -9.98000e-03], + [-3.57700e-01, 5.98400e-02, 1.39900e-02, -2.77500e-04], + [-1.00300e-01, 1.10700e-02, -1.17900e-02, 4.79900e-03]]) +# Reaction index: Chemkin #651; RMG #23943 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(4192); + +# Reaction 651 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(4192) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.45500e+00, -2.58600e-01, -1.74700e-01, 1.14800e-02], + [ 5.17300e-01, 2.12700e+00, -1.68800e-01, 1.43000e-03], + [-1.36600e+00, 6.97600e-01, 7.04300e-02, -2.74600e-02], + [-8.02900e-01, 6.19900e-02, 7.03800e-02, 1.05500e-03], + [-2.98100e-01, -9.92400e-04, 8.26200e-03, 2.51300e-03], + [-1.08100e-01, 3.97400e-02, -7.39200e-03, -2.72900e-03]]) +# Reaction index: Chemkin #652; RMG #23984 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(4192); + +# Reaction 652 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(4192) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.87400e-01, -7.20600e-01, -1.17200e-01, -5.42100e-03], + [ 3.90000e+00, 1.81200e+00, -1.32900e-01, 2.52900e-02], + [-1.04300e+00, 7.63900e-01, -4.21100e-03, -2.10200e-02], + [-8.61100e-01, 1.76600e-01, 6.78800e-02, -3.88900e-03], + [-4.21200e-01, -1.77300e-02, 1.95900e-02, 7.42000e-03], + [-1.37300e-01, 8.23100e-03, -9.15200e-03, -3.31700e-05]]) +# Reaction index: Chemkin #653; RMG #25433 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), C8H12O2(3525); + +# Reaction 653 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3525) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.97800e-01, 4.14200e-01, -1.03200e-01, 4.87700e-03], + [ 8.34400e+00, 7.32700e-01, -1.72000e-01, 4.04400e-03], + [-3.73300e-01, 5.04200e-01, -9.44000e-02, -6.61400e-03], + [-2.55000e-01, 2.65900e-01, -2.42300e-02, -1.13300e-02], + [-1.39000e-01, 1.06300e-01, 8.97200e-03, -7.43200e-03], + [-7.27300e-02, 3.57000e-02, 1.11300e-02, -9.28900e-04]]) +# Reaction index: Chemkin #654; RMG #25471 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), C8H12O2(3461); + +# Reaction 654 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.58900e+01, -1.13100e-01, -5.45600e-01, -1.08300e-02], + [ 1.68700e+01, 2.16100e+00, -3.30500e-02, -1.91800e-02], + [-9.38200e-01, 2.74200e-01, 4.58600e-02, -4.04600e-03], + [-4.85900e-01, -6.52200e-02, 2.77700e-02, 5.45600e-03], + [-1.78100e-01, -2.06000e-02, 1.02600e-02, 7.13700e-03], + [-9.30400e-02, 1.79800e-02, -2.96800e-03, 3.36500e-03]]) +# Reaction index: Chemkin #655; RMG #25472 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), 2BF_radical_3(8); + +# Reaction 655 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.19800e+01, -3.99200e-01, -4.89600e-01, 2.42100e-02], + [ 2.36900e+01, 1.29700e+00, 2.58900e-02, -6.84500e-02], + [-7.92400e-01, 1.81400e-01, 8.27400e-02, -1.53800e-02], + [-3.57700e-01, -4.33100e-02, 3.92800e-02, 1.59300e-02], + [-1.54800e-01, 1.10800e-02, -1.60000e-04, 5.30300e-03], + [-9.05800e-02, 5.67100e-02, -1.38400e-03, -4.90500e-03]]) +# Reaction index: Chemkin #656; RMG #25473 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(14); + +# Reaction 656 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.98600e+01, 1.19400e+00, -3.89700e-01, -9.85000e-02], + [ 3.55100e+01, 1.76300e-02, 2.53400e-02, 1.37100e-02], + [-1.72100e+00, -2.84500e-02, 1.69500e-02, 2.57900e-02], + [-7.06900e-01, 6.28100e-02, 2.74500e-02, 4.91500e-03], + [-2.73000e-01, 3.87300e-02, 8.83100e-03, -5.08400e-03], + [-1.21100e-01, 2.29000e-02, 8.41800e-03, 8.00500e-04]]) +# Reaction index: Chemkin #657; RMG #74 +# Library reaction: 2BF_kinetics_wo_rotors +# Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(40), P1_44(41); + +# Reaction 657 +reaction('R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_0(2)', [5.953140e-05, 4.904, 7.786]) +# Reaction index: Chemkin #658; RMG #242 +# Library reaction: CurranPentane +# Flux pairs: H_rad(19), P1_44(41); R1_44(40), P1_44(41); + +# Reaction 658 +falloff_reaction('H_rad(19) + R1_44(40) (+ M) <=> P1_44(41) (+ M)', + kf=[1.270000e+16, -0.63, 0.383], + kf0=[2.477000e+33, -4.76, 2.44], + efficiencies='CO(108):1.5 H2(23):2.0 H2O(27):6.0 P1_44(41):2.0', + falloff=Troe(A=0.783, T3=74.0, T1=2940.0, T2=6960.0)) +# Reaction index: Chemkin #659; RMG #243 +# Library reaction: CurranPentane +# Flux pairs: P1_44(41), R1_44(40); H_rad(19), H2(23); + +# Reaction 659 +reaction('H_rad(19) + P1_44(41) <=> H2(23) + R1_44(40)', [6.140000e+05, 2.5, 9.587]) +# Reaction index: Chemkin #660; RMG #261 +# Library reaction: CurranPentane +# Flux pairs: R1_44(40), P1_44(41); hydroperoxyl(17), O2(16); + +# Reaction 660 +reaction('hydroperoxyl(17) + R1_44(40) <=> O2(16) + P1_44(41)', [1.160000e+05, 2.23, -3.022]) +# Reaction index: Chemkin #661; RMG #319 +# Library reaction: CurranPentane +# Flux pairs: C2H5(127), C2H4(103); R1_44(40), P1_44(41); + +# Reaction 661 +reaction('R1_44(40) + C2H5(127) <=> P1_44(41) + C2H4(103)', [1.180000e+04, 2.45, -2.921]) +# Reaction index: Chemkin #662; RMG #1031 +# Library reaction: CurranPentane +# Flux pairs: NC3H7O2(178), NC3H7O2H(179); P1_44(41), R1_44(40); + +# Reaction 662 +reaction('P1_44(41) + NC3H7O2(178) <=> R1_44(40) + NC3H7O2H(179)', [1.120000e+13, 0.0, 24.64]) +# Reaction index: Chemkin #663; RMG #3300 +# Library reaction: NOx2018 +# Flux pairs: CH2O(86), CO(108); R1_44(40), H_rad(19); R1_44(40), P1_44(41); + +# Reaction 663 +reaction('CH2O(86) + R1_44(40) <=> H_rad(19) + CO(108) + P1_44(41)', [1.900000e+11, 0.887, 24.224]) +# Reaction index: Chemkin #664; RMG #4313 +# Library reaction: JetSurF2.0 +# Flux pairs: IC3H7(176), C3H6(177); R1_44(40), P1_44(41); + +# Reaction 664 +reaction('R1_44(40) + IC3H7(176) <=> P1_44(41) + C3H6(177)', [2.200000e+14, -0.68, 0.0]) +# Reaction index: Chemkin #665; RMG #4320 +# Library reaction: JetSurF2.0 +# Flux pairs: NC3H7(175), C3H6(177); R1_44(40), P1_44(41); + +# Reaction 665 +reaction('R1_44(40) + NC3H7(175) <=> P1_44(41) + C3H6(177)', [1.100000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #666; RMG #4351 +# Library reaction: JetSurF2.0 +# Flux pairs: PC4H9(264), C4H8-1(270); R1_44(40), P1_44(41); + +# Reaction 666 +reaction('R1_44(40) + PC4H9(264) <=> P1_44(41) + C4H8-1(270)', [1.100000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #667; RMG #11656 +# Template reaction: H_Abstraction +# Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_2(6); +# Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 667 +reaction('R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_2(6)', [1.606000e-02, 4.34, 6.61]) +# Reaction index: Chemkin #668; RMG #11657 +# Template reaction: H_Abstraction +# Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_1(4); +# Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 668 +reaction('R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_1(4)', [1.606000e-02, 4.34, 6.61]) +# Reaction index: Chemkin #669; RMG #11658 +# Template reaction: H_Abstraction +# Flux pairs: P1_44(41), R1_44(40); 2BF_radical_3(8), 2BF(1); +# From training reaction 830 used for C_methane;C_rad/H/CdCs +# Exact match found for rate rule [C_methane;C_rad/H/CdCs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 669 +reaction('P1_44(41) + 2BF_radical_3(8) <=> R1_44(40) + 2BF(1)', [4.240000e-02, 4.34, 24.9]) +# Reaction index: Chemkin #670; RMG #11659 +# Template reaction: H_Abstraction +# Flux pairs: P1_44(41), R1_44(40); C8H11O(10), 2BF(1); +# From training reaction 844 used for C_methane;Cd_rad/Cd +# Exact match found for rate rule [C_methane;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 670 +reaction('P1_44(41) + C8H11O(10) <=> R1_44(40) + 2BF(1)', [1.032000e-02, 4.34, 13.4]) +# Reaction index: Chemkin #671; RMG #11660 +# Template reaction: H_Abstraction +# Flux pairs: P1_44(41), R1_44(40); C8H11O(12), 2BF(1); +# From training reaction 844 used for C_methane;Cd_rad/Cd +# Exact match found for rate rule [C_methane;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 671 +reaction('P1_44(41) + C8H11O(12) <=> R1_44(40) + 2BF(1)', [1.032000e-02, 4.34, 13.4]) +# Reaction index: Chemkin #672; RMG #11661 +# Template reaction: H_Abstraction +# Flux pairs: P1_44(41), R1_44(40); C8H11O(14), 2BF(1); +# Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 672 +reaction('P1_44(41) + C8H11O(14) <=> R1_44(40) + 2BF(1)', [2.203579e-02, 4.34, 9.811]) +# Reaction index: Chemkin #673; RMG #23 +# Library reaction: primaryH2O2 +# Flux pairs: H2O2(28), OH_rad(18); H2O2(28), OH_rad(18); + +# Reaction 673 +falloff_reaction('H2O2(28) (+ M) <=> OH_rad(18) + OH_rad(18) (+ M)', + kf=[2.000000e+12, 0.9, 48.75], + kf0=[2.490000e+24, -2.3, 48.75], + efficiencies='CO(108):2.8 H2(23):3.7 H2O(27):7.5 H2O2(28):7.7 N2:1.5 O2(16):1.2', + falloff=Troe(A=0.42, T3=1e+30, T1=1e+30)) +# Reaction index: Chemkin #674; RMG #24 +# Library reaction: primaryH2O2 +# Flux pairs: H2O2(28), hydroperoxyl(17); H_rad(19), H2(23); + +# Reaction 674 +reaction('H_rad(19) + H2O2(28) <=> hydroperoxyl(17) + H2(23)', [5.020000e+06, 2.07, 4.3]) +# Reaction index: Chemkin #675; RMG #33 +# Library reaction: primaryH2O2 + +# Reaction 675 +reaction('hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28)', [1.030000e+14, 0.0, 11.04], + options='duplicate') +# Reaction index: Chemkin #676; RMG #33 +# Library reaction: primaryH2O2 + +# Reaction 676 +reaction('hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28)', [1.940000e+11, 0.0, -1.409], + options='duplicate') +# Reaction index: Chemkin #677; RMG #34 +# Library reaction: primaryH2O2 +# Flux pairs: hydroperoxyl(17), H2O2(28); hydroperoxyl(17), O2(16); + +# Reaction 677 +three_body_reaction('hydroperoxyl(17) + hydroperoxyl(17) + M <=> O2(16) + H2O2(28) + M', [6.840000e+14, 0.0, -1.95]) +# Reaction index: Chemkin #678; RMG #49 +# Library reaction: primaryH2O2 +# Flux pairs: H_rad(19), H2O2(28); hydroperoxyl(17), H2O2(28); + +# Reaction 678 +three_body_reaction('H_rad(19) + hydroperoxyl(17) + M <=> H2O2(28) + M', [6.000000e+14, 1.25, -0.27]) +# Reaction index: Chemkin #679; RMG #246 +# Library reaction: CurranPentane +# Flux pairs: P1_44(41), R1_44(40); hydroperoxyl(17), H2O2(28); + +# Reaction 679 +reaction('hydroperoxyl(17) + P1_44(41) <=> H2O2(28) + R1_44(40)', [1.695000e+01, 3.74, 21.01]) +# Reaction index: Chemkin #680; RMG #3298 +# Library reaction: NOx2018 +# Flux pairs: CH2O(86), CO(108); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(28); + +# Reaction 680 +reaction('hydroperoxyl(17) + CH2O(86) <=> H_rad(19) + H2O2(28) + CO(108)', [2.500000e+14, 0.027, 30.12]) +# Reaction index: Chemkin #681; RMG #4291 +# Library reaction: JetSurF2.0 +# Flux pairs: C2H5(127), C2H4(103); hydroperoxyl(17), H2O2(28); + +# Reaction 681 +reaction('hydroperoxyl(17) + C2H5(127) <=> H2O2(28) + C2H4(103)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #682; RMG #6940 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_2(6), 2BF(1); +# Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 682 +reaction('H2O2(28) + 2BF_radical_2(6) <=> hydroperoxyl(17) + 2BF(1)', [2.101105e-03, 4.133, 0.542]) +# Reaction index: Chemkin #683; RMG #6941 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_1(4), 2BF(1); +# Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 683 +reaction('H2O2(28) + 2BF_radical_1(4) <=> hydroperoxyl(17) + 2BF(1)', [2.101105e-03, 4.133, 0.542]) +# Reaction index: Chemkin #684; RMG #6942 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), H2O2(28); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 684 +reaction('hydroperoxyl(17) + 2BF(1) <=> H2O2(28) + 2BF_radical_3(8)', [2.743822e-03, 4.451, 7.588]) +# Reaction index: Chemkin #685; RMG #6943 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_0(2), 2BF(1); +# Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 685 +reaction('H2O2(28) + 2BF_radical_0(2) <=> hydroperoxyl(17) + 2BF(1)', [1.773899e+00, 3.328, 1.143]) +# Reaction index: Chemkin #686; RMG #6944 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(10), 2BF(1); +# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 686 +reaction('H2O2(28) + C8H11O(10) <=> hydroperoxyl(17) + 2BF(1)', [8.750000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #687; RMG #6945 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(12), 2BF(1); +# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 687 +reaction('H2O2(28) + C8H11O(12) <=> hydroperoxyl(17) + 2BF(1)', [8.750000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #688; RMG #6946 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(14), 2BF(1); +# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 688 +reaction('H2O2(28) + C8H11O(14) <=> hydroperoxyl(17) + 2BF(1)', [8.750000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #689; RMG #7193 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 689 +reaction('hydroperoxyl(17) + 2BF_radical_3(8) <=> H2O2(28) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #690; RMG #7344 +# Template reaction: Disproportionation +# Flux pairs: NC3H7(175), C3H6(177); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 690 +reaction('hydroperoxyl(17) + NC3H7(175) <=> H2O2(28) + C3H6(177)', [2.059520e+14, -1.084, 0.0]) +# Reaction index: Chemkin #691; RMG #25805 +# Template reaction: Disproportionation +# Flux pairs: hydroperoxyl(17), H2O2(28); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + +# Reaction 691 +reaction('hydroperoxyl(17) + PB8(20) <=> H2O2(28) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #692; RMG #25806 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 692 +reaction('hydroperoxyl(17) + PB9(21) <=> H2O2(28) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #693; RMG #25807 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 693 +reaction('hydroperoxyl(17) + PB10(22) <=> H2O2(28) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #694; RMG #25931 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C4H8-1(270); PC4H9(264), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 694 +reaction('PC4H9(264) + 2BF_radical_2(6) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #695; RMG #25933 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); PC4H9(264), C4H8-1(270); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 695 +reaction('PC4H9(264) + 2BF_radical_1(4) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #696; RMG #25935 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); PC4H9(264), C4H8-1(270); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 696 +reaction('PC4H9(264) + 2BF_radical_3(8) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.097]) +# Reaction index: Chemkin #697; RMG #25937 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); PC4H9(264), C4H8-1(270); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 697 +reaction('PC4H9(264) + 2BF_radical_0(2) <=> C4H8-1(270) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #698; RMG #25939 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); PC4H9(264), C4H8-1(270); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 698 +reaction('PC4H9(264) + C8H11O(10) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #699; RMG #25941 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); PC4H9(264), C4H8-1(270); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 699 +reaction('PC4H9(264) + C8H11O(12) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #700; RMG #25943 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); PC4H9(264), C4H8-1(270); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 700 +reaction('PC4H9(264) + C8H11O(14) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #701; RMG #25961 +# Template reaction: Disproportionation +# Flux pairs: R1_44(40), P1_44(41); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C + +# Reaction 701 +reaction('R1_44(40) + PB8(20) <=> P1_44(41) + 2BF(1)', [3.543620e+12, -0.187, 0.0]) +# Reaction index: Chemkin #702; RMG #25962 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 702 +reaction('R1_44(40) + PB9(21) <=> P1_44(41) + 2BF(1)', [2.300000e+13, -0.32, 0.0]) +# Reaction index: Chemkin #703; RMG #25963 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 703 +reaction('R1_44(40) + PB10(22) <=> P1_44(41) + 2BF(1)', [2.300000e+13, -0.32, 0.0]) +# Reaction index: Chemkin #704; RMG #26074 +# PDep reaction: PDepNetwork #252 +# Flux pairs: C5H5O(1326), C5H5O(1347); CH3O2(122), CH3O2(122); + +# Reaction 704 +chebyshev_reaction('CH3O2(122) + C5H5O(1326) (+ M) <=> CH3O2(122) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42700e+01, -5.50100e-02, -3.70400e-02, -1.95000e-02], + [ 2.59300e+01, 3.59500e-02, 2.36500e-02, 1.18500e-02], + [ 3.04400e-01, 7.94200e-05, 2.88600e-04, 3.98100e-04], + [ 9.28900e-02, 2.87900e-04, 1.93800e-04, 1.04300e-04], + [ 2.60200e-02, 2.67800e-04, 1.81600e-04, 9.69400e-05], + [ 6.68700e-03, 1.13100e-04, 7.86100e-05, 4.39600e-05]]) +# Reaction index: Chemkin #705; RMG #26189 +# PDep reaction: PDepNetwork #276 +# Flux pairs: C6H11O(3037), C6H11O(2185); + +# Reaction 705 +chebyshev_reaction('C6H11O(3037) (+ M) <=> C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.33800e+00, 4.69500e-01, -1.13300e-01, 7.76700e-03], + [ 3.08400e+00, 8.16100e-01, -1.76700e-01, 2.68200e-03], + [-2.96700e-01, 5.54500e-01, -8.38500e-02, -1.41900e-02], + [-2.59500e-01, 3.10500e-01, -1.87400e-02, -1.55000e-02], + [-1.58400e-01, 1.46000e-01, 6.96200e-03, -7.33200e-03], + [-7.77700e-02, 5.29100e-02, 1.14800e-02, -6.32300e-04]]) +# Reaction index: Chemkin #706; RMG #26257 +# PDep reaction: PDepNetwork #276 +# Flux pairs: C6H11O(3037), CH2CO(107); C6H11O(3037), PC4H9(264); + +# Reaction 706 +chebyshev_reaction('C6H11O(3037) (+ M) <=> CH2CO(107) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.10700e+00, -5.71600e-01, -4.23200e-01, 5.11200e-02], + [ 1.27100e+01, 1.05000e+00, -5.52900e-02, -7.03400e-02], + [-2.49000e-01, 3.61600e-01, 7.30200e-02, -3.12600e-02], + [-1.63300e-01, 2.12300e-01, 3.47200e-02, -9.58700e-03], + [-5.44600e-02, 1.16200e-01, 1.35700e-02, -2.03100e-03], + [-2.10800e-02, 3.03400e-02, 9.45500e-03, 8.78600e-04]]) +# Reaction index: Chemkin #707; RMG #371 +# Library reaction: CurranPentane +# Flux pairs: CH3CO(104), CO(108); CH3CO(104), R1_44(40); + +# Reaction 707 +falloff_reaction('CH3CO(104) (+ M) <=> CO(108) + R1_44(40) (+ M)', + kf=[1.070000e+12, 0.63, 16.9], + kf0=[5.650000e+18, -0.97, 14.6], + falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) +# Reaction index: Chemkin #708; RMG #372 +# Library reaction: CurranPentane +# Flux pairs: CH3CO(104), CH2CO(107); H_rad(19), H2(23); + +# Reaction 708 +reaction('H_rad(19) + CH3CO(104) <=> H2(23) + CH2CO(107)', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #709; RMG #374 +# Library reaction: CurranPentane +# Flux pairs: CH3CO(104), CH2CO(107); R1_44(40), P1_44(41); + +# Reaction 709 +reaction('R1_44(40) + CH3CO(104) <=> P1_44(41) + CH2CO(107)', [5.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #710; RMG #394 +# Library reaction: CurranPentane +# Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CH2CO(107); + +# Reaction 710 +falloff_reaction('CH3CO(104) (+ M) <=> H_rad(19) + CH2CO(107) (+ M)', + kf=[9.413000e+07, 1.917, 44.987], + kf0=[1.516000e+51, -10.27, 55.39], + falloff=Troe(A=0.6009, T3=8100000000.0, T1=668.0, T2=5000000000.0)) +# Reaction index: Chemkin #711; RMG #3271 +# Library reaction: FFCM1(-) +# Flux pairs: CH2CHO(73), CH3CO(104); H_rad(19), H_rad(19); + +# Reaction 711 +reaction('H_rad(19) + CH2CHO(73) <=> H_rad(19) + CH3CO(104)', [2.200000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #712; RMG #3279 +# Library reaction: FFCM1(-) +# Flux pairs: CH3CO(104), CO(108); OH_rad(18), OH_rad(18); OH_rad(18), R1_44(40); + +# Reaction 712 +reaction('OH_rad(18) + CH3CO(104) <=> OH_rad(18) + CO(108) + R1_44(40)', [3.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #713; RMG #3281 +# Library reaction: FFCM1(-) +# Flux pairs: CH3CO(104), CH2CO(107); O2(16), hydroperoxyl(17); + +# Reaction 713 +reaction('O2(16) + CH3CO(104) <=> hydroperoxyl(17) + CH2CO(107)', [2.300000e+10, 0.0, 0.0]) +# Reaction index: Chemkin #714; RMG #3421 +# Library reaction: NOx2018 +# Flux pairs: CH3CO(104), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); + +# Reaction 714 +reaction('H_rad(19) + CH3CO(104) <=> H_rad(19) + CO(108) + R1_44(40)', [1.200000e+23, -2.473, 19.927]) +# Reaction index: Chemkin #715; RMG #3422 +# Library reaction: NOx2018 +# Flux pairs: CH3CO(104), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); + +# Reaction 715 +pdep_arrhenius('O2(16) + CH3CO(104) <=> OH_rad(18) + CO(108) + CH2O(86)', + [(0.1, 'atm'), 5.100000e+22, -3.524, 3.255], + [(1.0, 'atm'), 4.900000e+23, -3.712, 5.895], + [(10.0, 'atm'), 4.800000e+22, -3.303, 8.598]) +# Reaction index: Chemkin #716; RMG #18996 +# PDep reaction: PDepNetwork #216 +# Flux pairs: CH2CHO(73), CH3CO(104); + +# Reaction 716 +chebyshev_reaction('CH2CHO(73) (+ M) <=> CH3CO(104) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.10600e+00, 3.69100e-01, -7.20000e-02, 4.55700e-03], + [ 1.08700e+01, 5.84200e-01, -8.64300e-02, -4.99100e-03], + [-1.57200e-01, 3.15300e-01, -1.04500e-02, -1.29200e-02], + [-1.27800e-01, 1.18400e-01, 1.95600e-02, -6.57800e-03], + [-6.14200e-02, 2.60800e-02, 1.60800e-02, 6.57000e-04], + [-2.24200e-02, -2.67400e-03, 5.99200e-03, 2.57900e-03]]) +# Reaction index: Chemkin #717; RMG #19623 +# PDep reaction: PDepNetwork #207 +# Flux pairs: C6H11O(2185), CH3CO(104); C6H11O(2185), C4H8-1(270); + +# Reaction 717 +chebyshev_reaction('C6H11O(2185) (+ M) <=> CH3CO(104) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.30100e-01, -1.20100e+00, -2.16700e-01, 2.93800e-02], + [ 9.64100e+00, 1.12000e+00, -2.05400e-01, -1.57700e-02], + [-2.82900e-01, 5.57400e-01, -1.72600e-02, -3.74300e-02], + [-1.12000e-01, 2.57600e-01, 2.22900e-02, -1.54500e-02], + [-7.13500e-02, 1.11600e-01, 1.80100e-02, -1.80700e-03], + [-6.64700e-02, 3.10200e-02, 1.36400e-02, 1.01700e-03]]) +# Reaction index: Chemkin #718; RMG #20106 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 718 +reaction('CH3CO(104) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #719; RMG #20109 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 719 +reaction('CH3CO(104) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #720; RMG #20112 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 720 +reaction('CH3CO(104) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.445]) +# Reaction index: Chemkin #721; RMG #20115 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 721 +reaction('CH3CO(104) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #722; RMG #20118 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 722 +reaction('CH3CO(104) + C8H11O(10) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #723; RMG #20121 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 723 +reaction('CH3CO(104) + C8H11O(12) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #724; RMG #20124 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); CH3CO(104), CH2CO(107); +# Estimated from node Root_Ext-2R!H-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 724 +reaction('CH3CO(104) + C8H11O(14) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) +# Reaction index: Chemkin #725; RMG #26168 +# PDep reaction: PDepNetwork #276 +# Flux pairs: C6H11O(3037), CH3CO(104); C6H11O(3037), C4H8-1(270); + +# Reaction 725 +chebyshev_reaction('C6H11O(3037) (+ M) <=> CH3CO(104) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.71900e+00, 4.97000e-01, -1.19700e-01, 1.23600e-02], + [ 6.32900e+00, 7.04900e-01, -9.94800e-02, -2.31400e-02], + [-3.60600e-01, 3.71900e-01, 6.58500e-03, -3.16800e-02], + [-2.14000e-01, 1.71300e-01, 2.94600e-02, -1.30700e-02], + [-1.04600e-01, 5.49700e-02, 2.82000e-02, -1.27800e-03], + [-3.64800e-02, -4.68100e-03, 2.09100e-02, 3.18200e-03]]) +# Reaction index: Chemkin #726; RMG #7515 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(1423); + +# Reaction 726 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.07200e-01, 7.53700e-01, 1.06000e-01, -9.57500e-03], + [ 1.01300e+01, 1.98200e-01, -1.57700e-01, 4.73200e-02], + [-1.31700e-01, 2.39200e-01, -1.04700e-01, 4.46000e-03], + [-1.98300e-01, 1.67900e-01, -4.00800e-02, -5.83600e-03], + [-1.14900e-01, 1.04900e-01, -7.95700e-03, -1.95800e-02], + [-4.18300e-02, 4.54100e-02, 8.83800e-03, -1.78100e-02]]) +# Reaction index: Chemkin #727; RMG #7972 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(1423); + +# Reaction 727 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.16800e+00, -6.16600e-01, -1.97000e-01, 3.09500e-02], + [ 1.30200e+01, 1.07900e+00, -1.06900e-01, -3.09100e-03], + [ 3.18700e-01, 5.17900e-01, -6.34000e-02, -4.41500e-02], + [-1.55700e-01, 2.84500e-01, 1.07100e-02, -2.12200e-02], + [-1.43500e-01, 1.06200e-01, 3.48900e-02, -1.47300e-02], + [-7.45800e-02, 9.54300e-03, 3.10000e-02, -5.79800e-03]]) +# Reaction index: Chemkin #728; RMG #8113 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(1423); + +# Reaction 728 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.46500e+00, 1.17700e-01, -1.43000e-01, -4.95000e-03], + [ 1.45300e+01, 8.73100e-01, -6.88400e-02, -1.61700e-02], + [ 4.30900e-01, 3.05700e-01, -4.02200e-02, 1.16500e-02], + [-4.71100e-02, 1.80800e-01, -6.50100e-03, -6.90200e-03], + [-1.43300e-01, 1.12600e-01, 2.62600e-02, -1.98600e-02], + [-9.33500e-02, 2.83000e-02, 2.79800e-02, -1.07400e-02]]) +# Reaction index: Chemkin #729; RMG #8366 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(1423); + +# Reaction 729 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.27800e+00, -8.51800e-01, 1.97500e-02, 2.58800e-04], + [ 1.67500e+01, 8.56800e-01, -2.95700e-01, 3.06800e-02], + [ 2.09600e-01, 5.83100e-01, -1.34700e-01, -2.64800e-02], + [-6.46400e-02, 2.51700e-01, -6.09600e-03, -2.39100e-02], + [-8.06000e-02, 8.96100e-02, 2.59200e-02, -1.82400e-02], + [-6.70900e-02, 3.31200e-02, 1.78600e-02, -7.83200e-03]]) +# Reaction index: Chemkin #730; RMG #8537 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(1423); + +# Reaction 730 +chebyshev_reaction('C8H11O(10) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.60100e-01, 4.41200e-01, -7.49800e-02, -3.78800e-02], + [ 6.53100e+00, 5.35700e-01, -7.73500e-02, 6.06100e-02], + [ 2.57800e-01, 3.30500e-01, -7.44800e-02, -3.02300e-03], + [-8.41500e-02, 1.62600e-01, -1.64100e-02, -1.54600e-02], + [-7.01800e-02, 6.74300e-02, 8.52000e-03, -2.30100e-02], + [-5.19100e-02, 2.28500e-02, 2.07300e-02, -1.56200e-02]]) +# Reaction index: Chemkin #731; RMG #8678 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(1423); + +# Reaction 731 +chebyshev_reaction('C8H11O(12) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.94300e-02, -2.60600e-01, -2.09200e-01, -4.70800e-02], + [ 7.15200e+00, 1.26400e+00, -4.62100e-02, 2.42400e-02], + [ 5.10800e-01, 2.03600e-01, -1.35700e-02, 1.30400e-02], + [-2.04300e-02, 1.38400e-01, -2.79900e-02, -5.27100e-03], + [-1.71300e-01, 1.11700e-01, 1.22100e-02, -2.38600e-02], + [-1.18100e-01, 3.47900e-02, 3.01600e-02, -1.37700e-02]]) +# Reaction index: Chemkin #732; RMG #8816 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(1423); + +# Reaction 732 +chebyshev_reaction('C8H11O(14) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.95400e-01, -7.60600e-01, 3.74600e-02, 1.47200e-02], + [ 6.57400e+00, 9.92600e-01, -2.50000e-01, 2.44600e-02], + [ 1.33700e-01, 6.48300e-01, -8.29400e-02, -3.08900e-02], + [-2.14100e-01, 3.10300e-01, 4.72900e-03, -1.73300e-02], + [-1.86600e-01, 1.28400e-01, 1.84200e-02, -9.30300e-03], + [-1.03700e-01, 3.01600e-02, 1.65400e-02, -5.93200e-03]]) +# Reaction index: Chemkin #733; RMG #13933 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(1423); + +# Reaction 733 +chebyshev_reaction('C8H11O(1442) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.52800e+00, 4.87800e-01, 4.50500e-02, 1.78900e-02], + [ 1.08200e+01, 3.34400e-01, -1.46200e-01, 1.28900e-02], + [-3.47000e-04, 2.59100e-01, -1.00800e-01, -2.59300e-03], + [-1.82900e-01, 1.83600e-01, -4.02700e-02, -9.46400e-03], + [-1.54800e-01, 1.11400e-01, -3.51400e-03, -1.69200e-02], + [-7.52100e-02, 4.71700e-02, 1.18200e-02, -1.44300e-02]]) +# Reaction index: Chemkin #734; RMG #14158 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(1423); + +# Reaction 734 +chebyshev_reaction('C8H11O(1433) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.06300e-01, 6.03200e-02, -1.84000e-01, -4.59600e-02], + [ 9.78500e+00, 5.22500e-01, -7.47000e-02, 2.06900e-02], + [-7.82000e-02, 3.73500e-01, -5.34300e-02, 2.57200e-03], + [-1.28300e-01, 2.44800e-01, -1.01200e-02, -6.31700e-03], + [-9.25700e-02, 1.06700e-01, 3.48600e-03, -1.30600e-02], + [-5.32800e-02, 2.54000e-02, 9.74600e-03, -1.17800e-02]]) +# Reaction index: Chemkin #735; RMG #15515 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C7H8O(1423); C3H6(177), R1_44(40); + +# Reaction 735 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.71400e+00, -1.57100e+00, -8.65400e-02, -1.37700e-02], + [ 1.33200e+01, 8.56600e-01, -3.07800e-02, 2.13500e-02], + [ 6.67800e-01, 2.48600e-01, -7.48000e-02, 1.44800e-03], + [ 1.10700e-01, 1.42500e-01, -1.04100e-02, -2.32000e-02], + [-1.15000e-02, 7.61100e-02, 3.35000e-02, -1.90000e-02], + [-3.48100e-02, 7.46600e-03, 2.87900e-02, -6.84900e-03]]) +# Reaction index: Chemkin #736; RMG #26291 +# PDep reaction: PDepNetwork #278 +# Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CHCHO(145); + +# Reaction 736 +chebyshev_reaction('CH3CO(104) (+ M) <=> H_rad(19) + CHCHO(145) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.59000e+01, 1.06000e+00, -3.21000e-01, -2.16600e-02], + [ 2.84700e+01, 5.64000e-01, 1.15300e-01, -3.51700e-02], + [-1.87600e-01, 1.44100e-01, 6.15100e-02, 1.78300e-04], + [-1.25600e-01, 2.84200e-02, 2.26100e-02, 7.73100e-03], + [-6.07500e-02, -2.80700e-03, 4.56300e-03, 4.92800e-03], + [-2.34900e-02, -7.43300e-03, -1.34100e-03, 1.71600e-03]]) +# Reaction index: Chemkin #737; RMG #26531 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 737 +reaction('hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #738; RMG #6148 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_2(6), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 738 +reaction('2BF_radical_2(6) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #739; RMG #6152 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 739 +reaction('2BF_radical_1(4) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #740; RMG #6156 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 740 +reaction('2BF_radical_3(8) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #741; RMG #6160 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 741 +reaction('2BF_radical_0(2) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #742; RMG #6164 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C8H11O(10), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 742 +reaction('C8H11O(10) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #743; RMG #6168 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C8H11O(12), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 743 +reaction('C8H11O(12) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #744; RMG #6172 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C8H11O(14), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 744 +reaction('C8H11O(14) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #745; RMG #6939 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 745 +reaction('O2(16) + C8H13O(1335) <=> hydroperoxyl(17) + 2BF(1)', [3.778032e+10, 0.509, 0.0]) +# Reaction index: Chemkin #746; RMG #7716 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), C8H13O(1335); + +# Reaction 746 +chebyshev_reaction('PB8(20) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.33100e+00, 5.59600e-01, -1.11200e-01, 2.34700e-03], + [ 1.06700e+01, 9.09000e-01, -1.52400e-01, -7.54400e-03], + [-4.90800e-01, 5.24000e-01, -4.93800e-02, -1.42300e-02], + [-2.97300e-01, 2.43700e-01, -1.16900e-03, -7.37200e-03], + [-1.71300e-01, 1.12100e-01, 4.73500e-03, -5.62000e-04], + [-1.00800e-01, 5.49200e-02, 3.05500e-03, 8.36600e-04]]) +# Reaction index: Chemkin #747; RMG #7773 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), C8H13O(1335); + +# Reaction 747 +chebyshev_reaction('PB10(22) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.35600e+00, 5.63700e-01, -9.41900e-02, 1.19600e-02], + [ 5.99100e+00, 9.42600e-01, -1.22900e-01, 2.29400e-03], + [-6.01200e-01, 6.19500e-01, -4.43300e-02, -1.16000e-02], + [-4.00800e-01, 3.26900e-01, 2.41500e-03, -1.24300e-02], + [-2.11200e-01, 1.34300e-01, 1.67600e-02, -7.79100e-03], + [-9.11800e-02, 3.87100e-02, 1.27500e-02, -2.92800e-03]]) +# Reaction index: Chemkin #748; RMG #8944 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), C8H13O(1335); + +# Reaction 748 +chebyshev_reaction('PB9(21) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.82000e+00, -3.35300e-01, -1.90800e-01, 2.44300e-02], + [ 1.10100e+01, 1.85200e+00, -1.06300e-01, -3.41700e-02], + [-2.35100e-01, 6.93900e-01, -4.89700e-03, -3.69900e-02], + [-3.81000e-01, 2.89100e-01, 2.53500e-02, -9.12300e-03], + [-2.62200e-01, 1.47700e-01, 2.73200e-02, 7.30100e-03], + [-1.48100e-01, 5.43200e-02, 1.24700e-02, 6.75100e-03]]) +# Reaction index: Chemkin #749; RMG #12343 +# PDep reaction: PDepNetwork #114 +# Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); + +# Reaction 749 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.08300e+01, 3.37900e-01, -7.80000e-02, 4.31400e-04], + [ 9.77000e-01, 5.66000e-01, -1.16000e-01, -6.11900e-03], + [-1.37700e-01, 3.42600e-01, -4.36300e-02, -1.41400e-02], + [-1.16100e-01, 1.62300e-01, 6.40800e-04, -1.25100e-02], + [-6.82600e-02, 6.95900e-02, 1.12600e-02, -6.44200e-03], + [-3.71900e-02, 2.84300e-02, 9.80200e-03, -2.39800e-03]], + options='duplicate') +# Reaction index: Chemkin #750; RMG #12391 +# PDep reaction: PDepNetwork #116 +# Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); + +# Reaction 750 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.27000e+00, -1.30800e+00, -9.49000e-02, 1.44000e-02], + [ 3.32200e+00, 8.84800e-01, -3.42800e-02, -1.36200e-02], + [ 1.63200e-01, 3.89600e-01, 4.34200e-02, -2.01800e-02], + [-1.48500e-02, 1.07600e-01, 4.57800e-02, -7.00800e-03], + [-3.41500e-02, -2.40700e-02, 2.61700e-02, 3.65900e-03], + [-1.77000e-02, -5.44600e-02, 5.63000e-03, 6.79700e-03]], + options='duplicate') +# Reaction index: Chemkin #751; RMG #13168 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), C8H13O(1335); + +# Reaction 751 +chebyshev_reaction('C8H13O(1572) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.01300e+00, -3.21400e-01, -4.04100e-01, -2.95800e-02], + [ 6.74300e+00, 2.34900e+00, 3.60200e-02, -1.70800e-02], + [-3.51400e-01, 6.76200e-01, 2.30100e-02, -1.99300e-02], + [-3.59000e-01, 2.01700e-01, 2.00600e-02, -3.11300e-03], + [-1.92900e-01, 8.52300e-02, 2.25300e-02, 8.02300e-03], + [-1.09400e-01, 2.82000e-02, 1.27900e-02, 5.11900e-03]]) +# Reaction index: Chemkin #752; RMG #16006 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), C8H13O(1335); + +# Reaction 752 +chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(1335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.32500e+00, -9.47600e-02, -4.26500e-01, 1.58300e-02], + [ 1.54800e+00, 1.69300e+00, -8.06200e-02, -5.90100e-02], + [-3.14900e-01, 7.13700e-01, 4.36200e-02, -1.21700e-02], + [-2.84000e-01, 2.77600e-01, 4.47100e-02, -8.14900e-04], + [-2.08000e-01, 8.43500e-02, 2.72300e-02, 1.45700e-03], + [-1.28900e-01, 1.12800e-02, 1.12300e-02, 1.81200e-03]]) +# Reaction index: Chemkin #753; RMG #16595 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); NC3H7O2(178), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 753 +reaction('NC3H7O2(178) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #754; RMG #16598 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 754 +reaction('C3H6OOH1-3(195) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #755; RMG #19004 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 755 +reaction('H_rad(19) + C8H13O(1335) <=> H2(23) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #756; RMG #19288 +# Template reaction: Disproportionation +# Flux pairs: C8H12O2(3189), C8H13O2(2841); C8H13O(1335), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 756 +reaction('C8H12O2(3189) + C8H13O(1335) <=> 2BF(1) + C8H13O2(2841)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #757; RMG #20150 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); CHCHO(145), CH2CHO(73); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 757 +reaction('CHCHO(145) + C8H13O(1335) <=> CH2CHO(73) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #758; RMG #25808 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 758 +reaction('hydroperoxyl(17) + C8H13O(1335) <=> H2O2(28) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #759; RMG #25964 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 759 +reaction('R1_44(40) + C8H13O(1335) <=> P1_44(41) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #760; RMG #26835 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), PB8(20); + +# Reaction 760 +chebyshev_reaction('PB10(22) (+ M) <=> PB8(20) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.75200e+00, -6.78500e-01, -2.11100e-01, 1.84900e-02], + [ 9.61700e+00, 1.78100e+00, -1.64100e-01, -1.77100e-02], + [-4.33600e-01, 7.81800e-01, 6.84000e-03, -1.96300e-02], + [-3.89100e-01, 2.89400e-01, 2.51400e-02, -5.47400e-03], + [-1.47500e-01, 1.15300e-01, 1.23200e-02, -2.70700e-03], + [-6.64100e-02, 4.36100e-02, 7.10600e-03, -2.10100e-03]]) +# Reaction index: Chemkin #761; RMG #27030 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), PB8(20); + +# Reaction 761 +chebyshev_reaction('C8H13O(1583) (+ M) <=> PB8(20) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.29800e-02, -1.09600e+00, -5.54900e-01, 7.91400e-03], + [ 4.38000e+00, 2.42900e+00, -6.97100e-02, -6.75300e-02], + [-2.01400e-01, 7.35500e-01, 8.14500e-02, -7.00700e-03], + [-2.38000e-01, 2.12700e-01, 4.33200e-02, 5.64100e-03], + [-1.48400e-01, 8.33700e-02, 1.85600e-02, 2.09500e-03], + [-1.18700e-01, 2.59700e-02, 1.05800e-02, 9.04500e-04]]) +# Reaction index: Chemkin #762; RMG #26691 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), CH2CHO(73); PB8(20), C#CCCCC(1348); + +# Reaction 762 +chebyshev_reaction('PB8(20) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.55900e+01, -6.75600e-01, -7.69300e-01, -7.08200e-02], + [ 2.04700e+01, 1.28100e+00, 2.10000e-01, -1.22000e-02], + [ 6.84500e-02, 4.02700e-01, 1.16900e-01, -1.53200e-02], + [-1.64300e-01, 1.36900e-01, 5.70300e-02, 6.03900e-03], + [-1.86000e-01, 6.44600e-02, 2.89600e-02, 7.84400e-03], + [-1.34300e-01, 1.24600e-02, 8.91800e-03, 4.47100e-03]]) +# Reaction index: Chemkin #763; RMG #26692 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1300); + +# Reaction 763 +chebyshev_reaction('PB8(20) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.33600e+01, 1.21600e+00, -3.79900e-01, -9.12500e-02], + [ 3.13500e+01, 5.22400e-01, 1.97000e-01, -2.23000e-03], + [-8.52800e-01, 2.05600e-02, 2.93000e-02, 2.01100e-02], + [-4.71400e-01, -4.16300e-04, 7.39100e-03, 1.03500e-02], + [-3.23500e-01, 1.59500e-02, 9.53000e-03, 4.71000e-03], + [-1.75900e-01, 1.00500e-02, 6.23500e-03, 2.67600e-03]]) +# Reaction index: Chemkin #764; RMG #26762 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), PB10(22); + +# Reaction 764 +chebyshev_reaction('PB9(21) (+ M) <=> PB10(22) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.11500e+01, -1.26100e+00, -2.75600e-01, 3.35000e-02], + [ 1.23100e+01, 2.58400e+00, -6.71700e-02, -4.10500e-02], + [-2.94500e-01, 8.56000e-01, 2.44300e-02, -4.16600e-02], + [-4.61100e-01, 3.25300e-01, 4.32400e-02, -4.81900e-03], + [-2.23700e-01, 1.31600e-01, 3.40000e-02, 9.00400e-03], + [-8.55900e-02, 3.33500e-02, 8.44100e-03, 2.59000e-03]]) +# Reaction index: Chemkin #765; RMG #27031 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), PB9(21); + +# Reaction 765 +chebyshev_reaction('C8H13O(1583) (+ M) <=> PB9(21) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.19500e+00, -1.51000e+00, -5.98200e-01, 7.89500e-03], + [ 6.97600e+00, 3.09000e+00, 2.15400e-02, -8.11600e-02], + [-1.23400e-01, 7.88100e-01, 7.81200e-02, -1.98100e-02], + [-3.60900e-01, 2.33200e-01, 7.39900e-02, 1.95100e-02], + [-2.43700e-01, 8.00100e-02, 4.28400e-02, 1.61400e-02], + [-1.21200e-01, 1.71600e-02, 5.13200e-03, -1.17300e-03]]) +# Reaction index: Chemkin #766; RMG #26764 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), CH2CHO(73); PB9(21), C#CCCCC(1348); + +# Reaction 766 +chebyshev_reaction('PB9(21) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.59000e+01, -1.40700e+00, -8.25700e-01, -3.20300e-02], + [ 1.83600e+01, 2.18500e+00, 2.02700e-01, -8.99600e-02], + [-7.40900e-02, 5.38400e-01, 2.35200e-01, -3.21400e-03], + [-3.43200e-01, 7.41300e-02, 9.18300e-02, 3.44900e-02], + [-1.95200e-01, 3.67500e-02, 1.35200e-02, 8.06800e-03], + [-8.48300e-02, 1.04600e-02, -1.51500e-03, -1.41800e-03]]) +# Reaction index: Chemkin #767; RMG #26765 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1300); + +# Reaction 767 +chebyshev_reaction('PB9(21) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.03100e+01, 9.47600e-01, -5.44900e-01, -1.63000e-01], + [ 2.64800e+01, 7.10700e-01, 3.15900e-01, 5.17800e-02], + [-1.15800e+00, 9.40200e-02, 7.51600e-02, 4.08400e-02], + [-5.53000e-01, 3.85800e-02, 2.60600e-02, 1.41800e-02], + [-2.92800e-01, 3.61300e-02, 1.71100e-02, 4.03300e-03], + [-1.20200e-01, 9.06300e-03, 4.39100e-03, 9.09100e-04]]) +# Reaction index: Chemkin #768; RMG #26957 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), PB10(22); + +# Reaction 768 +chebyshev_reaction('C8H13O(1572) (+ M) <=> PB10(22) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.18400e+00, -1.13000e+00, -4.60600e-01, -1.89800e-02], + [ 7.97600e+00, 3.05300e+00, 8.07800e-02, -1.89400e-02], + [-4.79100e-01, 7.83900e-01, 2.91400e-02, -3.25000e-02], + [-4.65400e-01, 2.13200e-01, 2.98200e-02, -1.31000e-03], + [-1.39100e-01, 8.09900e-02, 3.39300e-02, 1.11900e-02], + [-2.41400e-02, 2.53900e-02, 1.19100e-02, 1.55100e-03]]) +# Reaction index: Chemkin #769; RMG #26838 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1531); + +# Reaction 769 +chebyshev_reaction('PB10(22) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.24000e+01, 1.75000e+00, -1.34000e-01, -4.28500e-02], + [ 3.71100e+01, 1.59000e-01, 6.83500e-02, 6.27400e-03], + [ 3.39000e-01, -8.23500e-03, -1.29900e-03, 1.27500e-03], + [-8.97100e-02, -1.48900e-02, -5.95900e-03, 5.16800e-04], + [-7.70900e-02, 1.51400e-02, 7.94800e-03, 2.59900e-03], + [-5.00900e-03, 6.05100e-03, 4.50700e-03, 2.58000e-03]]) +# Reaction index: Chemkin #770; RMG #26839 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), P3-2(60); PB10(22), PC4H9(264); + +# Reaction 770 +chebyshev_reaction('PB10(22) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.11400e+00, -1.96400e+00, -2.95000e-01, 1.23000e-02], + [ 1.12500e+01, 2.20100e+00, -1.24000e-01, -3.59600e-02], + [-2.90000e-01, 6.57000e-01, 4.99300e-02, -1.91100e-02], + [-3.06300e-01, 1.82100e-01, 3.23200e-02, -5.48800e-03], + [-3.59800e-02, 7.65800e-02, 1.83400e-02, -3.35300e-03], + [ 9.15200e-03, 2.18800e-02, 1.33100e-02, -4.65200e-04]]) +# Reaction index: Chemkin #771; RMG #26840 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), hcch(101); PB10(22), C6H11O(2185); + +# Reaction 771 +chebyshev_reaction('PB10(22) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34200e+01, -1.41200e+00, -5.97500e-01, -3.21400e-02], + [ 1.73900e+01, 2.44500e+00, 1.46700e-01, -4.05700e-02], + [-1.57900e-01, 4.22800e-01, 9.81200e-02, -2.99400e-02], + [-4.22100e-01, 9.70900e-02, 1.06900e-01, 1.38100e-02], + [-8.24500e-02, 4.43600e-02, 2.36200e-02, 8.05200e-03], + [ 2.08600e-02, -6.74300e-03, -7.25500e-03, 1.20900e-03]]) +# Reaction index: Chemkin #772; RMG #27032 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), C8H13O(1572); + +# Reaction 772 +chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(1572) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.82100e+00, -1.33200e+00, -7.53000e-01, -3.96500e-02], + [ 7.66000e+00, 3.47200e+00, 1.75500e-01, -5.35300e-02], + [-3.63500e-01, 6.36200e-01, 7.43700e-02, -1.28100e-02], + [-4.24600e-01, 1.10100e-01, 7.30800e-02, 2.26000e-02], + [-1.65200e-01, 5.51000e-02, 5.12700e-02, 1.36100e-02], + [-6.23300e-02, 1.82600e-02, 4.68900e-03, -5.12400e-03]]) +# Reaction index: Chemkin #773; RMG #26959 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), CH2CHO(73); C8H13O(1572), C#CCCCC(1348); + +# Reaction 773 +chebyshev_reaction('C8H13O(1572) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.10300e+01, -1.29600e+00, -8.49700e-01, -4.91400e-02], + [ 1.35700e+01, 2.33600e+00, 2.86800e-01, -8.41500e-02], + [-3.54800e-01, 4.21800e-01, 2.17400e-01, 2.16700e-03], + [-3.05300e-01, 3.93800e-02, 8.17900e-02, 3.40500e-02], + [-9.59600e-02, 2.38200e-02, 9.86800e-03, 9.24100e-03], + [-4.49700e-02, 5.02600e-03, -3.43200e-03, -1.42800e-03]]) +# Reaction index: Chemkin #774; RMG #26960 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1300); + +# Reaction 774 +chebyshev_reaction('C8H13O(1572) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.46300e+01, 9.85300e-01, -5.25900e-01, -1.57700e-01], + [ 2.12600e+01, 7.17800e-01, 3.18900e-01, 5.13900e-02], + [-1.40600e+00, 8.41000e-02, 7.06300e-02, 4.01100e-02], + [-5.22000e-01, 2.17900e-02, 1.67900e-02, 1.09700e-02], + [-2.02400e-01, 2.55500e-02, 1.13800e-02, 2.09700e-03], + [-9.04300e-02, 4.65700e-03, 2.11800e-03, 2.39900e-04]]) +# Reaction index: Chemkin #775; RMG #27033 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1531); + +# Reaction 775 +chebyshev_reaction('C8H13O(1583) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.64500e+01, 1.43900e+00, -2.99700e-01, -9.43400e-02], + [ 2.99400e+01, 4.37900e-01, 2.03900e-01, 3.61900e-02], + [ 2.37000e-01, 1.62500e-02, 2.26500e-02, 1.79100e-02], + [-1.41000e-02, -2.06700e-02, -7.67100e-03, 1.90300e-03], + [-8.19700e-02, 8.61000e-03, 3.92900e-03, 9.67400e-04], + [-4.69100e-02, 3.03100e-03, 2.38400e-03, 1.40500e-03]]) +# Reaction index: Chemkin #776; RMG #27034 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), P3-2(60); C8H13O(1583), PC4H9(264); + +# Reaction 776 +chebyshev_reaction('C8H13O(1583) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.55300e-01, -2.31100e+00, -6.12600e-01, -6.99900e-03], + [ 5.78700e+00, 2.64800e+00, 1.58400e-02, -7.23600e-02], + [-9.14400e-02, 5.48200e-01, 1.18400e-01, -4.92300e-03], + [-1.72400e-01, 1.13200e-01, 5.45000e-02, 4.53800e-03], + [-5.79500e-02, 4.96100e-02, 2.80200e-02, 3.65400e-03], + [-5.45200e-02, 9.31600e-03, 1.42100e-02, 3.00000e-03]]) +# Reaction index: Chemkin #777; RMG #27035 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), hcch(101); C8H13O(1583), C6H11O(2185); + +# Reaction 777 +chebyshev_reaction('C8H13O(1583) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.35300e+00, -1.74200e+00, -8.33300e-01, -5.39800e-02], + [ 1.13500e+01, 2.72300e+00, 2.47800e-01, -6.63100e-02], + [-1.92500e-01, 3.77900e-01, 1.91200e-01, -6.77300e-03], + [-3.58200e-01, 7.74000e-02, 1.10300e-01, 2.67200e-02], + [-9.61100e-02, 2.88700e-02, 7.69500e-03, 1.11600e-02], + [-4.16900e-02, -1.91200e-03, -4.52700e-03, -2.18900e-04]]) +# Reaction index: Chemkin #778; RMG #27335 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1531); + +# Reaction 778 +chebyshev_reaction('C8H13O(1335) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.47300e+01, 1.80800e+00, -1.07700e-01, -3.75000e-02], + [ 4.00200e+01, 1.22700e-01, 5.97700e-02, 1.17400e-02], + [ 5.47700e-01, -2.24000e-02, -1.27700e-02, -5.11100e-03], + [-7.42400e-03, -2.18000e-02, -1.18300e-02, -3.55200e-03], + [-1.68700e-01, 1.64200e-02, 8.81500e-03, 2.91100e-03], + [-9.93500e-02, 1.15700e-02, 8.10600e-03, 4.37300e-03]]) +# Reaction index: Chemkin #779; RMG #27336 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), P3-2(60); C8H13O(1335), PC4H9(264); + +# Reaction 779 +chebyshev_reaction('C8H13O(1335) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.34500e+00, -9.38000e-01, -1.93800e-01, 1.69400e-03], + [ 1.31900e+01, 1.40800e+00, -1.69600e-01, -2.72400e-02], + [-1.56700e-01, 5.02100e-01, 8.42400e-03, -1.77800e-02], + [-2.05800e-01, 1.30500e-01, 2.57400e-02, -1.16800e-03], + [-7.33000e-02, 6.62900e-02, 1.15600e-02, -3.04700e-04], + [-4.44000e-02, 4.20800e-02, 1.05600e-02, -1.57000e-03]]) +# Reaction index: Chemkin #780; RMG #27337 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), hcch(101); C8H13O(1335), C6H11O(2185); + +# Reaction 780 +chebyshev_reaction('C8H13O(1335) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54700e+01, -7.85700e-01, -5.80700e-01, -4.15700e-02], + [ 2.00700e+01, 1.88500e+00, 1.72900e-01, -3.57200e-02], + [ 8.43500e-02, 3.33600e-01, 6.48000e-02, -1.65100e-02], + [-3.22600e-01, 7.25300e-02, 8.11100e-02, 8.66800e-03], + [-1.82200e-01, 6.10400e-02, 3.35600e-02, 7.61600e-03], + [-7.56200e-02, 1.84300e-02, 1.05500e-03, 1.33900e-03]]) +# Reaction index: Chemkin #781; RMG #27338 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), CH2CHO(73); C8H13O(1335), C#CCCCC(1348); + +# Reaction 781 +chebyshev_reaction('C8H13O(1335) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.14500e+01, -3.54400e-01, -6.34900e-01, -4.15200e-02], + [ 1.93400e+01, 1.16200e+00, 1.40000e-01, -3.33300e-02], + [-1.76800e-01, 4.28800e-01, 1.29700e-01, -1.52200e-02], + [-2.19600e-01, 1.57600e-01, 6.72000e-02, 6.12600e-03], + [-1.95200e-01, 5.01900e-02, 2.45300e-02, 6.82000e-03], + [-1.14900e-01, -1.74600e-03, 4.03200e-03, 3.71700e-03]]) +# Reaction index: Chemkin #782; RMG #27339 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1300); + +# Reaction 782 +chebyshev_reaction('C8H13O(1335) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.91500e+01, 1.23600e+00, -3.68400e-01, -8.69600e-02], + [ 3.03500e+01, 5.51100e-01, 2.13500e-01, 3.93100e-03], + [-1.01100e+00, 3.41900e-02, 3.69500e-02, 2.28000e-02], + [-4.73500e-01, 9.51100e-04, 7.91800e-03, 1.02800e-02], + [-2.97500e-01, 1.06700e-02, 6.30600e-03, 3.29500e-03], + [-1.46500e-01, 3.74000e-03, 2.58500e-03, 1.26600e-03]]) +# Reaction index: Chemkin #783; RMG #27639 +# PDep reaction: PDepNetwork #291 +# Flux pairs: C7H8O(4707), C7H8O(1423); + +# Reaction 783 +chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.00100e+00, 8.83000e-01, -1.72500e-01, 2.80700e-03], + [ 2.78600e+00, 9.28600e-01, -4.52600e-02, -4.52800e-02], + [-3.13300e-01, 2.28400e-01, 6.35400e-02, -8.46900e-03], + [-1.43500e-01, 4.46600e-02, 2.79600e-02, 1.26900e-02], + [-1.02300e-01, 3.71500e-02, 3.43200e-03, 7.52300e-03], + [-7.21100e-02, 2.78200e-02, 2.54400e-04, 2.71500e-03]]) +# Reaction index: Chemkin #784; RMG #28056 +# PDep reaction: PDepNetwork #292 +# Flux pairs: C7H8O(4800), C7H8O(1423); + +# Reaction 784 +chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.51200e+00, 1.92000e+00, -2.11200e-01, -5.04700e-02], + [-7.22900e-01, 6.05300e-01, 2.96400e-02, 2.88600e-02], + [-4.90400e-01, 2.27800e-01, -4.43600e-02, 8.42700e-03], + [-2.85700e-01, 1.44800e-01, -1.17500e-03, -2.82700e-03], + [-1.63100e-01, 7.51200e-02, 2.11900e-02, 7.67300e-04], + [-9.89900e-02, 2.54900e-02, 1.45900e-02, 1.85200e-03]]) +# Reaction index: Chemkin #785; RMG #27969 +# PDep reaction: PDepNetwork #292 +# Flux pairs: C7H8O(4800), C7H8O(4707); + +# Reaction 785 +chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(4707) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.73200e+00, 3.08700e+00, 4.20500e-02, -7.54800e-02], + [-7.65000e-01, 4.18100e-02, 5.91000e-02, 9.22000e-02], + [-3.37800e-01, 2.07600e-01, -1.07500e-01, 1.53300e-02], + [-2.79800e-01, 1.96200e-01, -2.43800e-02, -2.22200e-02], + [-1.81800e-01, 8.31300e-02, 1.91500e-02, -8.53500e-03], + [-8.39400e-02, 1.68600e-02, 1.11500e-02, 1.36400e-03]]) +# Reaction index: Chemkin #786; RMG #28378 +# PDep reaction: PDepNetwork #293 +# Flux pairs: C7H8O(4797), C7H8O(1423); + +# Reaction 786 +chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.82400e+00, 1.78700e+00, -2.18400e-01, -5.55100e-02], + [ 4.21300e-01, 4.86800e-01, 5.29000e-02, 2.24700e-02], + [-4.59600e-01, 1.83200e-01, -3.01200e-02, 1.39700e-02], + [-2.81900e-01, 1.38200e-01, -1.00500e-02, 1.69200e-03], + [-1.48500e-01, 8.97700e-02, 9.32500e-03, 1.43600e-03], + [-6.92400e-02, 3.87400e-02, 9.66700e-03, 1.19900e-03]]) +# Reaction index: Chemkin #787; RMG #28322 +# PDep reaction: PDepNetwork #293 +# Flux pairs: C7H8O(4797), C7H8O(4707); + +# Reaction 787 +chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(4707) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.09100e+00, 3.03700e+00, 2.78900e-02, -8.81900e-02], + [ 3.26800e-01, -7.51100e-02, 1.07100e-01, 8.04500e-02], + [-3.63600e-01, 1.00000e-01, -7.82300e-02, 3.63500e-02], + [-3.04600e-01, 1.57300e-01, -3.61900e-02, -4.50400e-03], + [-1.88400e-01, 8.99200e-02, 4.42100e-03, -5.47100e-03], + [-7.04300e-02, 2.76100e-02, 7.35700e-03, -6.56200e-04]]) +# Reaction index: Chemkin #788; RMG #27971 +# PDep reaction: PDepNetwork #292 +# Flux pairs: C7H8O(4800), C7H8O(4797); + +# Reaction 788 +chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(4797) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.53000e+00, 3.43400e+00, 8.73900e-02, -2.78400e-02], + [ 1.14800e+00, -1.83600e-01, -6.30600e-02, 3.70000e-02], + [ 1.10300e-01, 4.43800e-01, -9.93800e-02, 1.20100e-02], + [-3.67000e-01, 2.06900e-01, 1.76700e-02, -3.37600e-02], + [-1.45200e-01, 2.57700e-03, 2.77600e-02, -9.65500e-03], + [ 8.77500e-03, 1.08800e-03, 3.76400e-03, 7.51300e-03]]) +# Reaction index: Chemkin #789; RMG #28503 +# PDep reaction: PDepNetwork #301 +# Flux pairs: C7H8O(4707), C7H8O(4800); O2(16), O2(16); + +# Reaction 789 +chebyshev_reaction('O2(16) + C7H8O(4707) (+ M) <=> O2(16) + C7H8O(4800) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.03400e+01, -2.01300e-06, -1.40400e-06, -7.92800e-07], + [ 2.96500e+01, 1.34700e-06, 9.40200e-07, 5.30800e-07], + [ 1.43400e-01, -3.71200e-08, -2.59000e-08, -1.46200e-08], + [ 3.86600e-02, 4.20300e-09, 2.93300e-09, 1.65600e-09], + [ 1.48000e-02, 4.14700e-09, 2.89400e-09, 1.63400e-09], + [ 6.22800e-03, 8.03400e-10, 5.60600e-10, 3.16500e-10]]) +# Reaction index: Chemkin #790; RMG #28504 +# PDep reaction: PDepNetwork #301 +# Flux pairs: C7H8O(4707), C7H8O(4797); O2(16), O2(16); + +# Reaction 790 +chebyshev_reaction('O2(16) + C7H8O(4707) (+ M) <=> O2(16) + C7H8O(4797) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.64000e+01, -2.01300e-06, -1.40400e-06, -7.92800e-07], + [ 3.26300e+01, 1.34700e-06, 9.40100e-07, 5.30700e-07], + [ 5.03000e-01, -3.71500e-08, -2.59200e-08, -1.46300e-08], + [ 7.93500e-02, 4.20700e-09, 2.93600e-09, 1.65700e-09], + [ 1.54300e-02, 4.15100e-09, 2.89600e-09, 1.63500e-09], + [ 5.22000e-03, 8.04300e-10, 5.61200e-10, 3.16800e-10]]) +# Reaction index: Chemkin #791; RMG #26006 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(4572); C5H5O(1326), C6H8O(4572); + +# Reaction 791 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(4572) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.18900e+01, 8.46200e-01, -2.11200e-01, 1.41200e-02], + [-3.41400e-01, 7.37900e-01, -1.87500e-02, -6.51400e-02], + [-2.35000e-01, 1.83800e-01, 6.06300e-02, -1.65600e-02], + [-1.63700e-01, 4.38500e-03, 3.16800e-02, 1.04900e-02], + [-8.38100e-02, -1.45700e-02, 6.04500e-03, 9.31300e-03], + [-3.48000e-02, -2.76000e-03, -4.43200e-04, 2.62500e-03]]) +# Reaction index: Chemkin #792; RMG #7105 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 792 +reaction('O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(1374)', [4.000000e+10, -0.0, 0.161]) +# Reaction index: Chemkin #793; RMG #7114 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 793 +reaction('O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1374)', [4.338000e+13, 0.0, 17.376]) +# Reaction index: Chemkin #794; RMG #7450 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1374); + +# Reaction 794 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.20400e+00, 6.91700e-01, -2.23400e-01, 3.82500e-02], + [ 1.10000e+01, 5.12200e-01, -1.73600e-02, -4.94000e-02], + [-2.55500e-01, 3.23500e-01, 1.45900e-02, -3.16200e-02], + [-1.98200e-01, 1.72300e-01, 2.57000e-02, -1.51100e-02], + [-9.51300e-02, 4.77700e-02, 3.01900e-02, -2.32800e-03], + [-3.40400e-02, -6.12800e-03, 2.06900e-02, 4.47900e-03]]) +# Reaction index: Chemkin #795; RMG #7482 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1374); + +# Reaction 795 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.34900e+00, 1.12800e+00, -2.61000e-01, 5.54300e-05], + [ 1.11700e+01, 6.06700e-01, 8.05800e-02, -5.98600e-02], + [-1.21000e-01, 9.82100e-02, 7.71600e-02, 1.13100e-02], + [-1.24800e-01, 5.42100e-02, 2.75500e-02, 1.02700e-02], + [-9.88600e-02, 4.07200e-02, 1.44700e-02, 2.48500e-03], + [-4.44300e-02, 5.05400e-03, 7.33800e-03, 3.57600e-03]]) +# Reaction index: Chemkin #796; RMG #8225 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1374); + +# Reaction 796 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.28200e+00, -1.15100e-01, -1.96500e-01, 2.35700e-02], + [ 1.43900e+01, 9.34600e-01, -5.76300e-02, -8.19900e-03], + [ 3.14300e-01, 4.17400e-01, -6.79000e-02, -4.00200e-02], + [-1.49800e-01, 2.28700e-01, 1.20400e-02, -2.49900e-02], + [-1.27600e-01, 9.64800e-02, 4.74800e-02, -1.03400e-02], + [-5.63400e-02, 7.72000e-03, 3.56800e-02, -2.12800e-04]]) +# Reaction index: Chemkin #797; RMG #8388 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1374); + +# Reaction 797 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.70700e+01, -1.47700e+00, -3.04700e-01, 2.34700e-02], + [ 2.03500e+01, 1.71100e+00, -1.88600e-01, -2.97700e-02], + [ 4.72800e-01, 6.84300e-01, -3.95100e-02, -6.75900e-02], + [ 1.32100e-02, 2.10300e-01, 6.61800e-02, -2.74300e-02], + [-6.19700e-02, 4.28400e-02, 5.82700e-02, 3.38100e-03], + [-8.42400e-02, 5.45000e-03, 2.22100e-02, 6.34900e-03]]) +# Reaction index: Chemkin #798; RMG #8486 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1374); + +# Reaction 798 +chebyshev_reaction('C8H11O(10) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.48100e+00, 6.74700e-01, -4.50500e-01, -3.25400e-02], + [ 6.31800e+00, 6.41000e-01, 1.46700e-01, -2.67300e-02], + [ 2.39000e-02, 3.03900e-01, 8.50600e-02, -1.30600e-02], + [-1.16100e-01, 1.31600e-01, 4.10400e-02, -3.69700e-03], + [-7.69300e-02, 1.19500e-02, 1.77200e-02, 4.82600e-03], + [-5.22600e-02, -1.49200e-02, 9.04300e-03, 7.03700e-03]]) +# Reaction index: Chemkin #799; RMG #8626 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1374); + +# Reaction 799 +chebyshev_reaction('C8H11O(12) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.18300e-01, 1.31200e-01, -6.28200e-01, -5.32800e-02], + [ 6.87800e+00, 1.16100e+00, 2.49700e-01, -5.21400e-02], + [ 3.01400e-01, 2.17300e-01, 1.02700e-01, 6.76800e-03], + [-7.47500e-02, 1.20500e-01, 3.21800e-02, -1.49200e-03], + [-1.80500e-01, 4.43800e-02, 2.64200e-02, 3.64900e-03], + [-1.18600e-01, -4.48400e-03, 1.65300e-02, 9.31100e-03]]) +# Reaction index: Chemkin #800; RMG #8764 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1374); + +# Reaction 800 +chebyshev_reaction('C8H11O(14) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.67100e+00, -1.31800e-02, -3.46400e-01, -3.04600e-02], + [ 8.02600e+00, 1.17300e+00, -1.68600e-03, -3.01400e-02], + [ 4.31500e-01, 3.53000e-01, 3.23000e-02, -1.82800e-02], + [-6.74600e-02, 1.98000e-01, 7.69800e-02, -2.08400e-02], + [-1.38300e-01, 7.93500e-02, 6.91100e-02, 9.25900e-03], + [-1.02700e-01, -2.01600e-02, 2.33200e-02, 1.93400e-02]]) +# Reaction index: Chemkin #801; RMG #8952 +# PDep reaction: PDepNetwork #41 +# Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); + +# Reaction 801 +chebyshev_reaction('O2(16) + 2BF_radical_0(2) (+ M) <=> hydroperoxyl(17) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.17300e+00, -1.68200e+00, -9.79400e-02, 5.38100e-03], + [ 2.99900e+00, 5.39000e-01, -1.53700e-01, 1.26700e-03], + [ 2.31500e-01, 3.24000e-01, -6.49100e-02, -1.53300e-02], + [-1.57100e-01, 1.30800e-01, 3.43200e-03, -2.10000e-02], + [-2.73500e-02, 3.39600e-02, 2.36500e-02, -1.36900e-02], + [ 4.63800e-02, 1.27900e-02, 1.47100e-02, -4.08500e-03]]) +# Reaction index: Chemkin #802; RMG #8962 +# PDep reaction: PDepNetwork #42 +# Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); + +# Reaction 802 +chebyshev_reaction('O2(16) + 2BF_radical_1(4) (+ M) <=> hydroperoxyl(17) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.44800e+00, -1.54100e+00, -1.08200e-01, -1.85600e-03], + [ 2.48400e+00, 7.30400e-01, -1.46800e-01, -1.50600e-02], + [ 1.31700e-01, 3.52300e-01, -2.24000e-02, -2.66700e-02], + [-1.52800e-01, 7.86200e-02, 4.08900e-02, -1.83200e-02], + [-1.16400e-02, -5.49400e-03, 3.35600e-02, -2.78300e-03], + [ 4.77700e-02, 5.39100e-03, 9.78200e-03, 3.54800e-03]]) +# Reaction index: Chemkin #803; RMG #36180 +# PDep reaction: PDepNetwork #381 +# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1374), 2BF_peroxyl_1(5); + +# Reaction 803 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1374) (+ M) <=> 2BF_peroxyl_1(5) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.52000e+00, 2.96100e-01, -7.50200e-02, -2.88400e-04], + [ 2.57000e+00, 5.23400e-01, -1.24400e-01, -4.56200e-03], + [-4.48700e-03, 3.58900e-01, -6.61100e-02, -1.19900e-02], + [-1.03200e-01, 1.86700e-01, -1.23600e-02, -1.49700e-02], + [-6.24100e-02, 7.11300e-02, 1.39900e-02, -1.12400e-02], + [-2.91500e-02, 2.01700e-02, 1.61400e-02, -4.97500e-03]]) +# Reaction index: Chemkin #804; RMG #36190 +# PDep reaction: PDepNetwork #382 +# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(1374), 2BF_peroxyl_0(3); + +# Reaction 804 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1374) (+ M) <=> 2BF_peroxyl_0(3) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.46200e+00, 2.11800e-01, -6.97400e-02, 5.38100e-03], + [ 4.09500e+00, 3.83500e-01, -1.21600e-01, 6.61900e-03], + [ 2.41900e-02, 2.83800e-01, -7.87200e-02, -2.46000e-03], + [-6.55800e-02, 1.70800e-01, -3.35700e-02, -9.76400e-03], + [-4.97300e-02, 8.35100e-02, -3.85400e-03, -1.13100e-02], + [-2.72500e-02, 3.44300e-02, 7.36100e-03, -8.24000e-03]]) +# Reaction index: Chemkin #805; RMG #13957 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1374); + +# Reaction 805 +chebyshev_reaction('C8H11O(1442) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.01700e+01, -3.88100e-01, -2.79500e-01, 3.84200e-02], + [ 1.51000e+01, 1.08300e+00, -2.89600e-02, -3.46400e-02], + [ 4.63600e-01, 4.45500e-01, -5.94700e-02, -4.28600e-02], + [-1.29900e-01, 2.48600e-01, 1.32700e-02, -2.82100e-02], + [-1.68900e-01, 1.02200e-01, 5.17900e-02, -7.62700e-03], + [-9.10800e-02, 7.58400e-03, 3.86300e-02, 2.83200e-03]]) +# Reaction index: Chemkin #806; RMG #14180 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1374); + +# Reaction 806 +chebyshev_reaction('C8H11O(1433) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.04300e+00, -6.95500e-01, -4.63100e-01, -2.63400e-02], + [ 1.39900e+01, 1.21600e+00, 3.17700e-02, -2.12100e-02], + [ 3.26300e-01, 5.16600e-01, -1.89400e-02, -3.35200e-02], + [-9.49700e-02, 2.91800e-01, 4.07200e-02, -2.21700e-02], + [-1.07100e-01, 9.49700e-02, 5.42700e-02, -4.28400e-03], + [-6.66200e-02, -1.14400e-02, 3.21600e-02, 3.87200e-03]]) +# Reaction index: Chemkin #807; RMG #15469 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C8H10O(1374); C3H6(177), H_rad(19); + +# Reaction 807 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.93600e+00, -5.71500e-01, -2.15500e-01, -2.28000e-02], + [ 1.01100e+01, 5.70800e-01, 1.61400e-01, -2.17300e-02], + [ 2.47100e-01, -1.29000e-02, 4.53600e-02, 3.36100e-02], + [ 7.47600e-02, -4.20400e-03, -1.11200e-03, 6.55600e-03], + [ 3.13700e-02, 1.58900e-02, 4.16300e-03, -9.76900e-04], + [ 3.17100e-03, -2.16400e-03, 1.19300e-03, 1.20600e-03]]) +# Reaction index: Chemkin #808; RMG #23769 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(1374); C6H6O(1445), C8H10O(1374); + +# Reaction 808 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41500e+01, -1.20900e-01, -4.85900e-01, -7.60100e-02], + [ 1.62900e+01, 1.13800e+00, 9.68500e-02, -2.89600e-03], + [-3.58600e-01, 3.17300e-01, 7.98000e-02, -1.07100e-02], + [-2.93900e-01, 1.09600e-01, 6.37600e-02, 5.57700e-03], + [-1.84700e-01, 5.71100e-02, 2.12800e-02, 9.09300e-03], + [-1.17000e-01, 2.87800e-02, 2.10900e-04, 2.41800e-03]]) +# Reaction index: Chemkin #809; RMG #29530 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 809 +reaction('2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #810; RMG #29534 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 810 +reaction('2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #811; RMG #29536 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 811 +reaction('2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0], + options='duplicate') +# Reaction index: Chemkin #812; RMG #29540 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 812 +reaction('2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #813; RMG #29542 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 813 +reaction('2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.124]) +# Reaction index: Chemkin #814; RMG #29546 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 814 +reaction('2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #815; RMG #29548 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 815 +reaction('2BF_radical_0(2) + 2BF_radical_0(2) <=> C8H10O(1374) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #816; RMG #29552 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 816 +reaction('2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0], + options='duplicate') +# Reaction index: Chemkin #817; RMG #29554 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 817 +reaction('2BF_radical_0(2) + C8H11O(10) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #818; RMG #29558 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 818 +reaction('2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1374) + 2BF(1)', [1.225854e+27, -4.376, 1.493]) +# Reaction index: Chemkin #819; RMG #29560 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 819 +reaction('2BF_radical_0(2) + C8H11O(12) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #820; RMG #29564 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 820 +reaction('2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1374) + 2BF(1)', [1.225854e+27, -4.376, 1.481]) +# Reaction index: Chemkin #821; RMG #29566 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 821 +reaction('2BF_radical_0(2) + C8H11O(14) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #822; RMG #29570 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 822 +reaction('2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1374) + 2BF(1)', [1.225854e+27, -4.376, 1.523]) +# Reaction index: Chemkin #823; RMG #23728 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(4207); C6H6O(1445), C8H10O(4207); + +# Reaction 823 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(4207) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47300e+01, 5.35400e-01, -2.42200e-01, -5.07400e-02], + [ 1.67000e+01, 7.17600e-01, -3.57500e-02, 1.46800e-02], + [-1.11500e-01, 3.59600e-01, 5.17500e-02, -4.32500e-02], + [-3.00500e-01, 1.62400e-01, 7.79200e-02, -4.23600e-03], + [-1.88700e-01, 4.22300e-02, 2.33600e-02, 1.38700e-02], + [-6.33300e-02, -3.97900e-03, -8.19900e-03, 5.44000e-03]]) +# Reaction index: Chemkin #824; RMG #29688 +# PDep reaction: PDepNetwork #303 +# Flux pairs: C8H10O(4207), C8H10O(1374); + +# Reaction 824 +chebyshev_reaction('C8H10O(4207) (+ M) <=> C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.98800e+00, 8.58200e-01, -1.63800e-01, 1.91900e-03], + [ 2.68300e+00, 9.86800e-01, -6.38200e-02, -4.21400e-02], + [-4.26300e-01, 2.85600e-01, 6.52900e-02, -1.37200e-02], + [-2.30400e-01, 7.42600e-02, 3.56600e-02, 1.06700e-02], + [-1.59200e-01, 4.81600e-02, 6.67100e-03, 7.96500e-03], + [-1.06700e-01, 2.94900e-02, 7.46100e-04, 2.96200e-03]]) +# Reaction index: Chemkin #825; RMG #30536 +# PDep reaction: PDepNetwork #305 +# Flux pairs: C8H10O(5215), C8H10O(1374); + +# Reaction 825 +chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.34300e+00, 1.86600e+00, -2.17000e-01, -5.26900e-02], + [-9.54300e-01, 6.92400e-01, 7.77800e-02, 1.64600e-02], + [-7.10200e-01, 2.64200e-01, -1.38500e-02, 1.06700e-02], + [-4.38500e-01, 1.78000e-01, 1.13700e-02, -5.23700e-03], + [-2.61300e-01, 9.30200e-02, 2.40500e-02, -1.75500e-03], + [-1.56600e-01, 2.68200e-02, 1.13900e-02, 1.22300e-03]]) +# Reaction index: Chemkin #826; RMG #29612 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(5215); C6H6O(1445), C8H10O(5215); + +# Reaction 826 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5215) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54900e+01, 6.84700e-01, -2.55700e-01, -5.32200e-02], + [ 1.72500e+01, 8.44600e-01, -1.11900e-02, -2.20700e-03], + [-2.63500e-02, 3.10900e-01, 9.16200e-02, -3.49500e-02], + [-1.33400e-01, 7.19400e-02, 8.20100e-02, 1.49300e-02], + [-4.23900e-02, -1.75600e-02, 9.90800e-03, 2.13500e-02], + [-9.06900e-03, -2.85400e-02, -1.53100e-02, 4.36600e-03]]) +# Reaction index: Chemkin #827; RMG #30402 +# PDep reaction: PDepNetwork #305 +# Flux pairs: C8H10O(5215), C8H10O(4207); + +# Reaction 827 +chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(4207) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.92000e+00, 3.00300e+00, 3.57200e-03, -7.50400e-02], + [-7.62500e-01, 1.00300e-01, 6.60200e-02, 7.49900e-02], + [-4.31500e-01, 3.21500e-01, -1.03200e-01, 3.45800e-03], + [-3.96800e-01, 3.26100e-01, -1.66800e-02, -3.90400e-02], + [-2.36100e-01, 1.44300e-01, 2.59300e-02, -1.38600e-02], + [-7.78800e-02, 1.80400e-02, 5.10400e-03, 6.70600e-03]]) +# Reaction index: Chemkin #828; RMG #31338 +# PDep reaction: PDepNetwork #372 +# Flux pairs: C8H10O(5230), C8H10O(1374); + +# Reaction 828 +chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.80200e+00, 1.71200e+00, -2.35500e-01, -5.37100e-02], + [ 1.61900e-01, 5.75500e-01, 8.92800e-02, 8.79700e-03], + [-6.34900e-01, 2.22200e-01, 2.31100e-03, 1.62600e-02], + [-3.93000e-01, 1.60600e-01, 5.73600e-03, 4.54300e-04], + [-2.15100e-01, 9.61800e-02, 1.42600e-02, -9.92000e-04], + [-1.11600e-01, 3.49500e-02, 8.94400e-03, 1.00700e-04]]) +# Reaction index: Chemkin #829; RMG #29608 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(5230); C6H6O(1445), C8H10O(5230); + +# Reaction 829 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5230) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.79500e+01, 6.28300e-01, -2.50300e-01, -5.24200e-02], + [ 1.81000e+01, 8.04900e-01, -2.27500e-02, 4.14000e-03], + [ 6.51800e-02, 3.38900e-01, 7.62900e-02, -3.98500e-02], + [-2.56600e-01, 1.09200e-01, 8.30500e-02, 6.75400e-03], + [-8.96200e-02, 2.60000e-03, 1.66900e-02, 1.91600e-02], + [ 8.76500e-03, -2.38200e-02, -1.26900e-02, 5.60200e-03]]) +# Reaction index: Chemkin #830; RMG #31186 +# PDep reaction: PDepNetwork #372 +# Flux pairs: C8H10O(5230), C8H10O(4207); + +# Reaction 830 +chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(4207) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.38300e+00, 2.95500e+00, -1.81500e-02, -8.30300e-02], + [ 2.06100e-01, -3.39800e-02, 1.26500e-01, 6.24900e-02], + [-4.76500e-01, 1.87000e-01, -6.34200e-02, 2.81200e-02], + [-4.16700e-01, 2.81900e-01, -3.10700e-02, -2.30600e-02], + [-2.38800e-01, 1.67000e-01, 1.28800e-02, -2.10400e-02], + [-7.20400e-02, 5.03100e-02, 1.14500e-02, -4.48200e-03]]) +# Reaction index: Chemkin #831; RMG #31549 +# PDep reaction: PDepNetwork #373 +# Flux pairs: C8H10O(5316), C8H10O(1374); + +# Reaction 831 +chebyshev_reaction('C8H10O(5316) (+ M) <=> C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.42100e+00, 1.66600e+00, -2.43200e-01, -5.32100e-02], + [ 6.57700e-01, 5.54700e-01, 9.25800e-02, 6.04000e-03], + [-5.81400e-01, 2.16900e-01, 8.96800e-03, 1.71300e-02], + [-3.54900e-01, 1.58700e-01, 6.58300e-03, 1.61200e-03], + [-2.33200e-01, 9.45700e-02, 1.15600e-02, -5.46100e-04], + [-1.38200e-01, 3.46300e-02, 7.01200e-03, 1.97800e-04]]) +# Reaction index: Chemkin #832; RMG #29971 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(5316); C6H6O(1445), C8H10O(5316); + +# Reaction 832 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5316) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.83400e+01, 6.15000e-01, -2.49000e-01, -5.22600e-02], + [ 1.81400e+01, 7.94600e-01, -2.50100e-02, 5.70000e-03], + [ 2.11900e-01, 3.44400e-01, 7.26200e-02, -4.06800e-02], + [-2.48000e-01, 1.17700e-01, 8.28400e-02, 4.94600e-03], + [-1.39500e-01, 7.77300e-03, 1.80600e-02, 1.85200e-02], + [-2.61400e-02, -2.20200e-02, -1.20200e-02, 5.76600e-03]]) +# Reaction index: Chemkin #833; RMG #31548 +# PDep reaction: PDepNetwork #373 +# Flux pairs: C8H10O(5316), C8H10O(4207); + +# Reaction 833 +chebyshev_reaction('C8H10O(5316) (+ M) <=> C8H10O(4207) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.01800e+00, 2.94500e+00, -3.10900e-02, -8.44200e-02], + [ 6.68800e-01, -6.04500e-02, 1.43800e-01, 5.63900e-02], + [-4.47300e-01, 1.47900e-01, -4.87900e-02, 3.51700e-02], + [-3.90300e-01, 2.60800e-01, -3.14100e-02, -1.61300e-02], + [-2.62800e-01, 1.65500e-01, 7.82600e-03, -2.05800e-02], + [-1.03700e-01, 5.52700e-02, 1.04200e-02, -7.08800e-03]]) +# Reaction index: Chemkin #834; RMG #30404 +# PDep reaction: PDepNetwork #305 +# Flux pairs: C8H10O(5215), C8H10O(5230); + +# Reaction 834 +chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(5230) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.73200e+00, 3.48200e+00, 5.32800e-02, -1.74500e-02], + [ 9.44700e-01, -3.07500e-01, -4.69000e-02, 7.82800e-03], + [ 2.00900e-01, 5.20000e-01, -1.15500e-01, 1.15500e-03], + [-3.89500e-01, 3.91200e-01, 2.20800e-02, -3.65500e-02], + [-1.83600e-01, -1.52600e-03, 5.58400e-02, -8.42600e-03], + [ 4.43300e-02, -8.25200e-02, -1.16400e-02, 2.11700e-02]]) +# Reaction index: Chemkin #835; RMG #30406 +# PDep reaction: PDepNetwork #305 +# Flux pairs: C8H10O(5215), C8H10O(5316); + +# Reaction 835 +chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(5316) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.82200e+00, 3.52500e+00, 4.47800e-02, -1.37100e-02], + [ 4.34900e-01, -3.56700e-01, -2.60000e-02, 1.87700e-03], + [ 4.08500e-01, 4.42500e-01, -1.12800e-01, 2.31900e-03], + [-3.18000e-01, 4.44700e-01, -3.34000e-03, -3.07500e-02], + [-2.59700e-01, 4.74300e-02, 6.28100e-02, -1.55100e-02], + [-1.41600e-02, -1.02800e-01, 2.87600e-03, 1.98400e-02]]) +# Reaction index: Chemkin #836; RMG #31183 +# PDep reaction: PDepNetwork #372 +# Flux pairs: C8H10O(5230), C8H10O(5316); + +# Reaction 836 +chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(5316) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.56100e+00, 3.67600e+00, 3.08200e-02, -1.07900e-02], + [ 9.04100e-01, -4.08300e-01, 2.03400e-02, -8.41700e-03], + [ 5.01800e-02, 5.65400e-02, -5.49000e-02, 2.24900e-03], + [-1.43600e-01, 3.43000e-01, -6.53200e-02, -6.32300e-03], + [-1.44200e-01, 2.96200e-01, -9.27500e-03, -1.75400e-02], + [-6.37500e-02, 8.28600e-02, 3.66500e-02, -9.39800e-03]]) +# Reaction index: Chemkin #837; RMG #12990 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), C8H13O(2200); + +# Reaction 837 +chebyshev_reaction('PB8(20) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.79200e+00, -5.26800e-01, -3.14000e-01, 2.06500e-02], + [ 1.24200e+01, 1.70600e+00, -1.81600e-01, -4.98900e-02], + [-5.43900e-01, 6.12800e-01, 1.23200e-02, -1.97500e-02], + [-3.77900e-01, 2.34900e-01, 1.15000e-02, 1.22600e-03], + [-1.84000e-01, 1.45800e-01, 4.21200e-03, -1.39800e-03], + [-1.16600e-01, 7.58900e-02, 1.17600e-02, -1.95400e-03]]) +# Reaction index: Chemkin #838; RMG #13017 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), C8H13O(2200); + +# Reaction 838 +chebyshev_reaction('PB9(21) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.09100e+00, -1.60700e-01, -1.81200e-01, 5.41500e-02], + [ 1.28100e+01, 3.04800e+00, -1.34500e-01, -1.26500e-01], + [-3.26100e-01, 2.79500e-01, -1.44700e-01, -1.71800e-03], + [-5.62000e-01, 8.72600e-02, 1.28600e-01, 5.11500e-02], + [-3.48800e-01, 1.04400e-01, 8.12700e-02, -2.88000e-02], + [-1.82600e-01, 2.73600e-02, 3.28500e-03, -1.51800e-02]]) +# Reaction index: Chemkin #839; RMG #13044 +# PDep reaction: PDepNetwork #114 +# Flux pairs: H_rad(19), C8H13O(2200); 2BF(1), C8H13O(2200); + +# Reaction 839 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.59900e+00, -8.72700e-01, -2.62100e-01, 1.63100e-02], + [ 2.93000e+00, 1.34700e+00, -1.58400e-01, -5.06100e-02], + [-3.07600e-01, 5.19100e-01, 2.64200e-02, -2.85500e-02], + [-2.59400e-01, 2.03000e-01, 3.71200e-02, -6.08600e-03], + [-1.03000e-01, 1.11200e-01, 2.43700e-02, -4.42600e-03], + [-5.52400e-02, 4.51700e-02, 2.09700e-02, -2.19700e-03]]) +# Reaction index: Chemkin #840; RMG #13075 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), C8H13O(2200); + +# Reaction 840 +chebyshev_reaction('C8H13O(1572) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.71300e+00, 3.21700e-01, -1.11000e-01, 1.06700e-01], + [ 8.24500e+00, 2.87300e+00, -2.59000e-01, -2.10300e-01], + [-4.80700e-01, 1.99700e-01, -2.47500e-02, 6.02700e-02], + [-4.56600e-01, 1.28900e-01, 1.61700e-01, 8.70800e-03], + [-2.35600e-01, 7.72300e-02, 4.59200e-02, -3.19400e-02], + [-1.06600e-01, 2.39600e-02, -1.99100e-03, 2.83500e-03]]) +# Reaction index: Chemkin #841; RMG #26846 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), C8H13O(2200); + +# Reaction 841 +chebyshev_reaction('PB10(22) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.23300e-01, -5.91000e-01, -2.80500e-01, 3.53300e-02], + [ 8.43000e+00, 1.74400e+00, -1.64700e-01, -3.48500e-02], + [-8.08300e-01, 7.96100e-01, 1.80600e-02, -3.18500e-02], + [-5.24700e-01, 3.46500e-01, 3.08300e-02, -1.03900e-02], + [-1.97000e-01, 1.49000e-01, 1.71500e-02, -4.66700e-03], + [-6.73000e-02, 4.63100e-02, 1.11600e-02, -2.45000e-03]]) +# Reaction index: Chemkin #842; RMG #27041 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), C8H13O(2200); + +# Reaction 842 +chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.33800e+00, -1.04900e+00, -6.20500e-01, 2.27600e-02], + [ 3.12700e+00, 2.35100e+00, -6.43900e-02, -8.34100e-02], + [-6.06400e-01, 7.75500e-01, 9.88500e-02, -1.60400e-02], + [-4.07100e-01, 2.78000e-01, 5.64700e-02, 4.18600e-03], + [-2.05100e-01, 1.12600e-01, 2.40300e-02, 1.01500e-03], + [-1.16000e-01, 2.66200e-02, 1.23100e-02, -1.91600e-04]]) +# Reaction index: Chemkin #843; RMG #27248 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), C8H13O(2200); + +# Reaction 843 +chebyshev_reaction('C8H13O(1335) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.69500e-01, 6.39100e-01, -1.74600e-01, 2.00400e-02], + [ 1.01500e+01, 9.06800e-01, -1.69400e-01, -1.85700e-02], + [-8.08100e-01, 5.19000e-01, -4.68000e-02, -2.48000e-02], + [-4.13200e-01, 2.82000e-01, -5.07900e-03, -1.26700e-02], + [-2.25000e-01, 1.54200e-01, 4.20900e-03, -5.28800e-03], + [-1.17800e-01, 7.16300e-02, 9.55100e-03, -2.70300e-03]]) +# Reaction index: Chemkin #844; RMG #32959 +# PDep reaction: PDepNetwork #374 +# Flux pairs: C8H13O(2200), hcch(101); C8H13O(2200), C6H11O(2185); + +# Reaction 844 +chebyshev_reaction('C8H13O(2200) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41500e+01, -1.33400e+00, -4.63400e-01, 7.01200e-02], + [ 1.90600e+01, 2.28200e+00, 1.15100e-01, -9.17900e-02], + [-1.51200e-01, 8.68700e-01, 1.56900e-01, -3.94300e-02], + [-3.23800e-01, 1.26900e-01, 6.44200e-02, -7.10700e-03], + [-1.94800e-01, -5.38800e-02, 1.30800e-02, 9.13500e-03], + [-4.47100e-02, -4.37600e-02, -8.50800e-04, 1.10600e-02]]) +# Reaction index: Chemkin #845; RMG #32961 +# PDep reaction: PDepNetwork #374 +# Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1531); + +# Reaction 845 +chebyshev_reaction('C8H13O(2200) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.65000e+01, 1.82500e+00, -1.05400e-01, -4.46600e-02], + [ 4.01600e+01, -1.53700e-02, -1.39500e-02, -1.00900e-02], + [ 5.75100e-02, -2.40500e-03, -3.81600e-03, -3.51900e-03], + [-2.44300e-01, 2.14800e-02, 1.39300e-02, 6.59600e-03], + [-2.35400e-01, 3.23300e-02, 2.05400e-02, 9.40800e-03], + [-1.08200e-01, 1.85400e-02, 1.09700e-02, 4.49000e-03]]) +# Reaction index: Chemkin #846; RMG #32962 +# PDep reaction: PDepNetwork #374 +# Flux pairs: C8H13O(2200), P3-2(60); C8H13O(2200), PC4H9(264); + +# Reaction 846 +chebyshev_reaction('C8H13O(2200) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.00800e+01, -1.81400e+00, -4.04100e-01, 9.46900e-03], + [ 1.51100e+01, 2.03500e+00, -1.09900e-01, -6.88800e-02], + [-4.33500e-01, 4.72900e-01, 5.31100e-02, -8.75700e-03], + [-3.12700e-01, 1.41700e-01, 2.04500e-02, 1.55000e-03], + [-1.01300e-01, 1.16800e-01, 1.86100e-02, -4.36600e-03], + [-6.18900e-02, 5.75900e-02, 2.20200e-02, -1.24800e-03]]) +# Reaction index: Chemkin #847; RMG #32963 +# PDep reaction: PDepNetwork #374 +# Flux pairs: C8H13O(2200), CH2CHO(73); C8H13O(2200), C#CCCCC(1348); + +# Reaction 847 +chebyshev_reaction('C8H13O(2200) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.37700e+01, -1.14900e+00, -8.10900e-01, -4.19900e-02], + [ 1.98800e+01, 1.66700e+00, 1.95900e-01, -5.87700e-02], + [-4.78300e-01, 4.84600e-01, 1.45700e-01, -1.00200e-02], + [-3.42100e-01, 1.70000e-01, 7.62300e-02, 7.22000e-03], + [-2.09400e-01, 8.28800e-02, 3.07100e-02, 5.08100e-03], + [-1.09500e-01, 1.32300e-02, 7.47800e-03, 3.22600e-03]]) +# Reaction index: Chemkin #848; RMG #32964 +# PDep reaction: PDepNetwork #374 +# Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1300); + +# Reaction 848 +chebyshev_reaction('C8H13O(2200) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.08900e+01, 1.23000e+00, -3.90100e-01, -1.11600e-01], + [ 3.04900e+01, 3.73300e-01, 1.36900e-01, -2.93000e-03], + [-1.48200e+00, 7.51400e-02, 5.32000e-02, 2.41700e-02], + [-6.64100e-01, 4.78100e-02, 3.34900e-02, 1.79000e-02], + [-3.46800e-01, 3.72600e-02, 2.19000e-02, 8.89400e-03], + [-1.46500e-01, 1.27900e-02, 5.57900e-03, 8.12200e-04]]) +# Reaction index: Chemkin #849; RMG #33278 +# PDep reaction: PDepNetwork #375 +# Flux pairs: C5H5O3(1765), O2(16); C5H5O3(1765), C5H5O(1326); + +# Reaction 849 +chebyshev_reaction('C5H5O3(1765) (+ M) <=> O2(16) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.36100e+00, -1.38200e-01, -3.71400e-01, -9.24000e-03], + [ 3.05300e+00, 1.19400e+00, -6.15300e-03, -4.85700e-02], + [-1.11200e-01, 2.93900e-01, 5.28800e-02, -8.53000e-03], + [-8.44900e-02, 1.13400e-01, 3.80400e-02, -6.04400e-03], + [-5.41700e-02, 5.86800e-02, 2.50900e-02, -1.67600e-03], + [-3.52200e-02, 1.09000e-02, 1.31700e-02, 1.61500e-03]]) +# Reaction index: Chemkin #850; RMG #33205 +# PDep reaction: PDepNetwork #375 +# Flux pairs: C5H5O3(1765), C5H5O3(1619); + +# Reaction 850 +chebyshev_reaction('C5H5O3(1765) (+ M) <=> C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.84300e+00, 1.56100e+00, -3.44000e-01, 4.39700e-03], + [ 1.91700e+00, 1.14100e+00, -2.62600e-02, -5.20000e-02], + [-4.16600e-01, 4.15900e-01, 2.79900e-02, -9.85100e-03], + [-2.56000e-01, 1.87900e-01, 2.06400e-02, -5.27900e-03], + [-1.43000e-01, 8.03700e-02, 1.76300e-02, -2.88100e-03], + [-5.64300e-02, 1.32500e-02, 1.30200e-02, -2.03400e-04]]) +# Reaction index: Chemkin #851; RMG #33277 +# PDep reaction: PDepNetwork #375 +# Flux pairs: C5H5O3(1765), C5H5O3(1621); + +# Reaction 851 +chebyshev_reaction('C5H5O3(1765) (+ M) <=> C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.72000e+01, 3.97200e+00, -1.95600e-02, -1.07800e-02], + [ 2.53400e+01, -1.05300e-02, -7.22300e-03, -3.94300e-03], + [-1.38900e+00, 1.00200e-03, 6.72200e-04, 3.50300e-04], + [-4.20000e-01, 7.81900e-03, 5.31300e-03, 2.84500e-03], + [-4.03600e-01, 7.39300e-03, 5.01900e-03, 2.68300e-03], + [-2.32000e-01, 2.12100e-03, 1.43200e-03, 7.56700e-04]]) +# Reaction index: Chemkin #852; RMG #10471 +# PDep reaction: PDepNetwork #95 +# Flux pairs: C5H5O3(1620), C5H5O3(1765); + +# Reaction 852 +chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1765) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.29200e+01, 3.95900e+00, -2.83100e-02, -1.53700e-02], + [ 2.51900e+01, -2.55500e-02, -1.72700e-02, -9.16500e-03], + [-1.70000e+00, 7.41900e-04, 5.33900e-04, 3.16700e-04], + [-6.36300e-01, 1.62100e-02, 1.09100e-02, 5.73400e-03], + [-2.23600e-01, 1.49000e-02, 9.94000e-03, 5.13400e-03], + [-2.42000e-02, 4.80000e-03, 3.12400e-03, 1.53100e-03]]) +# Reaction index: Chemkin #853; RMG #29063 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), C8H13O(5152); + +# Reaction 853 +chebyshev_reaction('C8H13O(1335) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.09200e+00, -9.21300e-01, -2.78300e-01, 3.10400e-02], + [ 1.09400e+01, 1.48700e+00, -2.54300e-01, -2.79300e-02], + [-7.32200e-01, 7.36200e-01, -3.02500e-02, -4.02000e-02], + [-3.84600e-01, 3.45600e-01, 2.01400e-02, -1.63600e-02], + [-1.76200e-01, 1.89800e-01, 1.10100e-02, -3.22300e-03], + [-1.13600e-01, 9.35400e-02, 1.00300e-02, -1.30100e-03]]) +# Reaction index: Chemkin #854; RMG #32551 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), C8H13O(5152); + +# Reaction 854 +chebyshev_reaction('PB8(20) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.05500e+00, -1.93900e+00, -4.26200e-01, 2.96100e-02], + [ 1.30500e+01, 2.27600e+00, -2.27700e-01, -5.88600e-02], + [-5.57000e-01, 7.30300e-01, 2.63200e-02, -2.58500e-02], + [-3.53200e-01, 2.65400e-01, 1.73400e-02, -2.69700e-03], + [-1.35000e-01, 1.81700e-01, 5.17700e-03, -2.48600e-03], + [-1.14700e-01, 9.74800e-02, 1.31300e-02, -1.20800e-03]]) +# Reaction index: Chemkin #855; RMG #32589 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), C8H13O(5152); + +# Reaction 855 +chebyshev_reaction('PB9(21) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.06900e+00, -1.39100e+00, -3.02800e-01, 6.05300e-02], + [ 1.31600e+01, 3.43200e+00, -2.63600e-01, -1.39200e-01], + [-4.29300e-01, 3.67700e-01, -8.01000e-02, 2.10600e-02], + [-5.28400e-01, 1.78500e-01, 1.60300e-01, 2.58900e-02], + [-2.97000e-01, 1.48200e-01, 5.55600e-02, -3.68900e-02], + [-1.68700e-01, 6.10200e-02, -2.43000e-03, -7.66900e-03]]) +# Reaction index: Chemkin #856; RMG #32627 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), C8H13O(5152); + +# Reaction 856 +chebyshev_reaction('PB10(22) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.77800e-01, -2.03100e+00, -3.88400e-01, 4.62800e-02], + [ 9.11500e+00, 2.33400e+00, -2.19900e-01, -4.40100e-02], + [-8.35900e-01, 9.34100e-01, 4.45300e-02, -4.30000e-02], + [-5.11700e-01, 3.73900e-01, 4.66100e-02, -1.29000e-02], + [-1.40000e-01, 1.81900e-01, 1.49300e-02, -3.66100e-03], + [-5.49500e-02, 7.14800e-02, 7.52300e-03, -1.99000e-03]]) +# Reaction index: Chemkin #857; RMG #32665 +# PDep reaction: PDepNetwork #114 +# Flux pairs: H_rad(19), C8H13O(5152); 2BF(1), C8H13O(5152); + +# Reaction 857 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.40500e+00, -2.26100e+00, -3.94700e-01, 2.72000e-02], + [ 3.55000e+00, 2.01600e+00, -2.27200e-01, -6.74800e-02], + [-3.87200e-01, 6.94600e-01, 5.62900e-02, -4.19400e-02], + [-2.79000e-01, 2.49600e-01, 5.60400e-02, -8.74200e-03], + [-7.56800e-02, 1.54100e-01, 2.53300e-02, -3.50200e-03], + [-6.31000e-02, 7.10400e-02, 1.96200e-02, -1.42000e-03]]) +# Reaction index: Chemkin #858; RMG #32703 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), C8H13O(5152); + +# Reaction 858 +chebyshev_reaction('C8H13O(1572) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.62100e+00, -8.50800e-01, -2.55300e-01, 9.27100e-02], + [ 8.53100e+00, 3.26500e+00, -3.74600e-01, -1.96700e-01], + [-5.84800e-01, 3.47600e-01, 5.85500e-02, 6.17100e-02], + [-4.46000e-01, 1.99600e-01, 1.71800e-01, -1.58900e-02], + [-1.86200e-01, 1.29700e-01, 3.00900e-02, -2.86200e-02], + [-9.95500e-02, 5.75900e-02, -5.32000e-03, 3.27000e-03]]) +# Reaction index: Chemkin #859; RMG #32741 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), C8H13O(5152); + +# Reaction 859 +chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(5152) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.19800e+00, -2.40200e+00, -7.36700e-01, 3.30200e-02], + [ 3.70300e+00, 2.92500e+00, -1.14500e-01, -8.72400e-02], + [-6.85600e-01, 8.77500e-01, 1.19700e-01, -2.49100e-02], + [-4.04100e-01, 2.97500e-01, 6.68200e-02, 1.36900e-03], + [-1.54700e-01, 1.47800e-01, 1.93500e-02, 1.58300e-03], + [-1.06600e-01, 5.40900e-02, 7.70700e-03, -5.60700e-04]]) +# Reaction index: Chemkin #860; RMG #33801 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), C8H13O(2200); + +# Reaction 860 +chebyshev_reaction('C8H13O(5152) (+ M) <=> C8H13O(2200) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.63500e+00, 3.79100e-01, -9.76600e-02, 6.63900e-03], + [ 5.89500e+00, 6.82100e-01, -1.63700e-01, 5.51100e-03], + [-2.88700e-01, 5.03600e-01, -9.46800e-02, -8.60800e-03], + [-2.56200e-01, 3.15800e-01, -3.34600e-02, -1.53900e-02], + [-1.73500e-01, 1.75200e-01, -7.92700e-04, -1.24500e-02], + [-1.04700e-01, 8.70800e-02, 9.72600e-03, -6.10100e-03]]) +# Reaction index: Chemkin #861; RMG #33851 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), hcch(101); C8H13O(5152), C6H11O(2185); + +# Reaction 861 +chebyshev_reaction('C8H13O(5152) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.70600e+01, -1.44900e+00, -5.40100e-01, 3.18700e-02], + [ 2.09900e+01, 2.30800e+00, -7.13100e-02, -1.10700e-01], + [-2.90800e-01, 4.07400e-01, 2.42500e-01, -2.19300e-02], + [-3.30000e-01, 1.51100e-01, 7.74800e-02, 7.97300e-03], + [-1.44100e-01, 7.51400e-02, 1.13300e-02, 8.35900e-03], + [-8.30600e-02, 3.23900e-02, 8.66500e-03, -3.74600e-03]]) +# Reaction index: Chemkin #862; RMG #33853 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1531); + +# Reaction 862 +chebyshev_reaction('C8H13O(5152) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.66900e+01, 1.37500e+00, -3.51900e-01, -1.26300e-01], + [ 3.90800e+01, 2.45500e-01, 1.17900e-01, 2.30500e-02], + [-1.68300e-01, -2.68100e-03, 7.58500e-03, 1.04500e-02], + [-2.75900e-01, 3.94400e-02, 2.10700e-02, 7.06600e-03], + [-2.58800e-01, 8.21100e-02, 4.17400e-02, 1.08400e-02], + [-1.47200e-01, 3.37900e-02, 1.90500e-02, 6.74900e-03]]) +# Reaction index: Chemkin #863; RMG #33854 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), P3-2(60); C8H13O(5152), PC4H9(264); + +# Reaction 863 +chebyshev_reaction('C8H13O(5152) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.11500e+01, -3.11900e+00, -5.32700e-01, 1.75800e-02], + [ 1.52100e+01, 2.60100e+00, -1.61800e-01, -7.50500e-02], + [-4.82400e-01, 5.87300e-01, 5.94500e-02, -2.04400e-02], + [-2.95800e-01, 1.88700e-01, 3.06300e-02, -5.95900e-03], + [-6.29300e-02, 1.62500e-01, 2.26900e-02, -4.28600e-03], + [-6.82800e-02, 8.32800e-02, 2.27400e-02, -1.46500e-04]]) +# Reaction index: Chemkin #864; RMG #33855 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), CH2CHO(73); C8H13O(5152), C#CCCCC(1348); + +# Reaction 864 +chebyshev_reaction('C8H13O(5152) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44300e+01, -2.37600e+00, -9.77700e-01, -1.15900e-02], + [ 1.95700e+01, 2.27900e+00, 1.47600e-01, -9.26000e-02], + [-5.67400e-01, 5.80000e-01, 1.84900e-01, -2.61100e-02], + [-3.39200e-01, 1.96900e-01, 8.86100e-02, 8.82700e-03], + [-1.72200e-01, 1.31600e-01, 2.49700e-02, 3.74200e-03], + [-1.10700e-01, 4.49600e-02, 7.28700e-03, -1.21300e-03]]) +# Reaction index: Chemkin #865; RMG #33856 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1300); + +# Reaction 865 +chebyshev_reaction('C8H13O(5152) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.10600e+01, 6.20800e-01, -6.86500e-01, -1.81000e-01], + [ 2.95100e+01, 7.12300e-01, 2.83500e-01, 1.47900e-02], + [-1.63900e+00, 6.96500e-02, 6.69500e-02, 4.09800e-02], + [-6.75400e-01, 7.58400e-02, 4.04500e-02, 1.48300e-02], + [-3.42800e-01, 9.14900e-02, 3.89700e-02, 4.88100e-03], + [-1.72000e-01, 3.32100e-02, 1.47100e-02, 2.05500e-03]]) +# Reaction index: Chemkin #866; RMG #35483 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 866 +reaction('NC3H7O2(178) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #867; RMG #35486 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 867 +reaction('C3H6OOH1-3(195) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #868; RMG #35487 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 868 +reaction('NC3H7O2(178) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #869; RMG #35490 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 869 +reaction('C3H6OOH1-3(195) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422)', [3.941700e+12, -0.039, 0.0]) +# Reaction index: Chemkin #870; RMG #35524 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 870 +reaction('H_rad(19) + 2BF_radical_3(8) <=> H2(23) + C8H10O(1422)', [3.620000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #871; RMG #35525 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 871 +reaction('H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1422)', [1.191692e+10, 0.568, 0.0]) +# Reaction index: Chemkin #872; RMG #35930 +# Template reaction: Disproportionation +# Flux pairs: IC3H7(176), C3H6(177); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 872 +reaction('hydroperoxyl(17) + IC3H7(176) <=> H2O2(28) + C3H6(177)', [4.338000e+13, 0.0, 5.321]) +# Reaction index: Chemkin #873; RMG #35967 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H6O(1445); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 873 +reaction('hydroperoxyl(17) + C6H7O(1325) <=> H2O2(28) + C6H6O(1445)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #874; RMG #35969 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H6O(1445); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 874 +reaction('hydroperoxyl(17) + C6H7O(1786) <=> H2O2(28) + C6H6O(1445)', [2.169000e+13, 0.0, 8.331]) +# Reaction index: Chemkin #875; RMG #35972 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R + +# Reaction 875 +reaction('hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2847)', [9.445080e+09, 0.509, 0.0]) +# Reaction index: Chemkin #876; RMG #36045 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 876 +reaction('hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2871)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #877; RMG #36133 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), C8H10O(1374); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 877 +reaction('hydroperoxyl(17) + 2BF_radical_0(2) <=> H2O2(28) + C8H10O(1374)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #878; RMG #36137 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1374); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 878 +reaction('hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1374)', [2.169000e+13, 0.0, 5.413]) +# Reaction index: Chemkin #879; RMG #34034 +# PDep reaction: PDepNetwork #377 +# Flux pairs: O2(16), C5H5O5(5963); C5H5O3(1765), C5H5O5(5963); + +# Reaction 879 +chebyshev_reaction('O2(16) + C5H5O3(1765) (+ M) <=> C5H5O5(5963) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.22600e+01, 3.38400e-01, -9.93300e-02, 9.08800e-03], + [-4.80000e-01, 5.43500e-01, -1.36100e-01, -5.20100e-04], + [-2.78300e-01, 3.04200e-01, -3.88700e-02, -1.99800e-02], + [-1.44900e-01, 1.34600e-01, 1.01000e-02, -1.84600e-02], + [-7.83800e-02, 6.15500e-02, 1.45100e-02, -7.95800e-03], + [-4.67000e-02, 3.37200e-02, 8.41200e-03, -1.94800e-03]]) +# Reaction index: Chemkin #880; RMG #33001 +# PDep reaction: PDepNetwork #374 +# Flux pairs: C8H13O(2200), C2H5(127); C8H13O(2200), C6H8O(5930); + +# Reaction 880 +chebyshev_reaction('C8H13O(2200) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.40700e+00, -1.14000e+00, -2.32000e-01, 2.92400e-02], + [ 1.33200e+01, 1.17600e+00, -2.02300e-01, -2.58800e-02], + [-4.18600e-01, 5.95300e-01, -1.18900e-02, -4.17700e-02], + [-2.91700e-01, 2.83600e-01, 3.32300e-02, -2.13300e-02], + [-1.16500e-01, 1.46900e-01, 2.34500e-02, -6.05300e-03], + [-5.82200e-02, 6.13700e-02, 1.72500e-02, -1.23900e-03]]) +# Reaction index: Chemkin #881; RMG #33382 +# PDep reaction: PDepNetwork #36 +# Flux pairs: PB8(20), C2H5(127); PB8(20), C6H8O(5930); + +# Reaction 881 +chebyshev_reaction('PB8(20) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.85200e+00, -2.97700e+00, -5.59600e-01, 1.74600e-02], + [ 1.56400e+01, 2.56700e+00, -1.37600e-01, -7.80800e-02], + [-3.04400e-01, 5.55600e-01, 6.32600e-02, -2.03900e-02], + [-2.68800e-01, 1.85900e-01, 3.25500e-02, -6.95400e-03], + [-6.67100e-02, 1.63500e-01, 2.47800e-02, -4.37800e-03], + [-8.27200e-02, 8.17200e-02, 2.35500e-02, 5.72000e-05]]) +# Reaction index: Chemkin #882; RMG #33419 +# PDep reaction: PDepNetwork #37 +# Flux pairs: PB9(21), C2H5(127); PB9(21), C6H8O(5930); + +# Reaction 882 +chebyshev_reaction('PB9(21) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.00600e+01, -2.36300e+00, -4.02400e-01, 2.51000e-02], + [ 1.52200e+01, 3.11300e+00, -2.43900e-01, -1.12200e-01], + [-2.67200e-01, 2.61900e-01, 1.46000e-01, 2.20700e-02], + [-4.45100e-01, 1.85700e-01, 1.57900e-01, -2.86500e-02], + [-1.89600e-01, 1.17600e-01, 6.17900e-03, -5.34000e-03], + [-8.62700e-02, 3.48500e-02, -3.97100e-03, 1.08300e-02]]) +# Reaction index: Chemkin #883; RMG #33456 +# PDep reaction: PDepNetwork #38 +# Flux pairs: PB10(22), C2H5(127); PB10(22), C6H8O(5930); + +# Reaction 883 +chebyshev_reaction('PB10(22) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.79500e+00, -3.15000e+00, -5.08100e-01, 3.65600e-02], + [ 1.18100e+01, 2.72400e+00, -1.61900e-01, -7.35300e-02], + [-6.57200e-01, 8.09300e-01, 9.80100e-02, -4.46500e-02], + [-4.40700e-01, 2.81400e-01, 6.50500e-02, -1.13100e-02], + [-3.38800e-02, 1.46700e-01, 2.46500e-02, -2.82800e-03], + [ 1.08800e-02, 4.82900e-02, 1.23500e-02, -3.27800e-04]]) +# Reaction index: Chemkin #884; RMG #33493 +# PDep reaction: PDepNetwork #114 +# Flux pairs: 2BF(1), C6H8O(5930); H_rad(19), C2H5(127); + +# Reaction 884 +chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.04900e+00, -3.59700e+00, -4.88800e-01, 1.52500e-02], + [ 6.33800e+00, 2.19900e+00, -1.12000e-01, -9.67200e-02], + [-1.44200e-01, 4.92800e-01, 1.23700e-01, -2.99500e-02], + [-1.86600e-01, 1.30200e-01, 7.47300e-02, -2.73000e-03], + [ 2.23500e-02, 1.09800e-01, 3.57500e-02, 2.80200e-04], + [-9.94300e-03, 4.62000e-02, 2.10900e-02, 3.57800e-03]]) +# Reaction index: Chemkin #885; RMG #33530 +# PDep reaction: PDepNetwork #123 +# Flux pairs: C8H13O(1572), C2H5(127); C8H13O(1572), C6H8O(5930); + +# Reaction 885 +chebyshev_reaction('C8H13O(1572) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.36900e+00, -1.90900e+00, -3.83600e-01, 3.50300e-02], + [ 1.06100e+01, 2.88400e+00, -2.63900e-01, -1.26400e-01], + [-4.10100e-01, 2.88600e-01, 2.53200e-01, 1.72500e-02], + [-3.63200e-01, 1.72100e-01, 1.26600e-01, -2.75500e-02], + [-5.33800e-02, 8.62200e-02, -5.61000e-03, 1.20600e-02], + [-1.40400e-02, 2.20500e-02, 4.49500e-03, 6.45700e-03]]) +# Reaction index: Chemkin #886; RMG #33567 +# PDep reaction: PDepNetwork #166 +# Flux pairs: C8H13O(1583), C2H5(127); C8H13O(1583), C6H8O(5930); + +# Reaction 886 +chebyshev_reaction('C8H13O(1583) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.89200e-01, -3.49200e+00, -8.19500e-01, 1.42700e-02], + [ 6.15600e+00, 3.14200e+00, -1.84600e-02, -1.03400e-01], + [-5.54000e-01, 7.13400e-01, 1.68500e-01, -2.40100e-02], + [-3.50300e-01, 2.05300e-01, 8.71400e-02, 2.33900e-03], + [-6.05500e-02, 1.15200e-01, 2.94800e-02, 2.40900e-03], + [-4.63600e-02, 3.89400e-02, 1.01000e-02, -1.32500e-04]]) +# Reaction index: Chemkin #887; RMG #33604 +# PDep reaction: PDepNetwork #290 +# Flux pairs: C8H13O(1335), C2H5(127); C8H13O(1335), C6H8O(5930); + +# Reaction 887 +chebyshev_reaction('C8H13O(1335) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.41200e+00, -2.25200e+00, -4.11900e-01, 3.11800e-02], + [ 1.40600e+01, 1.96700e+00, -2.25000e-01, -6.89800e-02], + [-4.44500e-01, 6.67200e-01, 5.62400e-02, -4.18600e-02], + [-3.20100e-01, 2.47900e-01, 5.38500e-02, -9.26800e-03], + [-9.05500e-02, 1.59100e-01, 2.37400e-02, -4.12100e-03], + [-6.57100e-02, 7.56700e-02, 1.88600e-02, -1.89300e-03]]) +# Reaction index: Chemkin #888; RMG #33762 +# PDep reaction: PDepNetwork #376 +# Flux pairs: C8H13O(5152), C2H5(127); C8H13O(5152), C6H8O(5930); + +# Reaction 888 +chebyshev_reaction('C8H13O(5152) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.19900e+00, 3.25100e-01, -8.70000e-02, 5.66500e-03], + [ 1.19400e+01, 5.34400e-01, -1.21300e-01, -2.97200e-03], + [-3.61300e-01, 3.39800e-01, -4.71900e-02, -1.52200e-02], + [-2.05600e-01, 1.83400e-01, -1.54600e-03, -1.62800e-02], + [-1.16900e-01, 9.05200e-02, 1.32900e-02, -1.04400e-02], + [-6.39000e-02, 3.91700e-02, 1.39400e-02, -4.27900e-03]]) +# Reaction index: Chemkin #889; RMG #37403 +# PDep reaction: PDepNetwork #391 +# Flux pairs: C8H10O(5314), C8H10O(1374); + +# Reaction 889 +chebyshev_reaction('C8H10O(5314) (+ M) <=> C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.23700e+00, 1.32700e+00, -3.30800e-01, -6.64100e-02], + [ 8.04400e-01, 9.70300e-01, 1.71600e-01, 1.09600e-02], + [-6.47500e-01, 1.88600e-01, 1.15200e-03, 1.82600e-02], + [-4.04300e-01, 1.44800e-01, 7.84200e-03, 1.98800e-03], + [-2.45200e-01, 8.73800e-02, 1.40300e-02, 4.93200e-04], + [-1.35600e-01, 3.02100e-02, 5.65200e-03, -5.04900e-04]]) +# Reaction index: Chemkin #890; RMG #29968 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(5314); C6H6O(1445), C8H10O(5314); + +# Reaction 890 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5314) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74900e+01, 6.22300e-01, -2.51900e-01, -5.33400e-02], + [ 1.80900e+01, 7.99900e-01, -2.48600e-02, 3.76200e-03], + [ 9.98200e-02, 3.39200e-01, 7.50400e-02, -4.01800e-02], + [-2.67900e-01, 1.11500e-01, 8.33100e-02, 6.55000e-03], + [-1.21100e-01, 4.28700e-03, 1.72500e-02, 1.91400e-02], + [-1.26500e-02, -2.31500e-02, -1.25400e-02, 5.59300e-03]]) +# Reaction index: Chemkin #891; RMG #37402 +# PDep reaction: PDepNetwork #391 +# Flux pairs: C8H10O(5314), C8H10O(4207); + +# Reaction 891 +chebyshev_reaction('C8H10O(5314) (+ M) <=> C8H10O(4207) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.75600e+00, 2.49800e+00, -1.20300e-01, -9.30400e-02], + [ 8.92400e-01, 4.13700e-01, 2.05500e-01, 6.32500e-02], + [-4.72500e-01, 1.90300e-01, -4.91300e-02, 2.74900e-02], + [-4.33300e-01, 2.65500e-01, -1.84900e-02, -1.89400e-02], + [-2.76800e-01, 1.49700e-01, 1.42800e-02, -1.53200e-02], + [-1.00400e-01, 4.21600e-02, 6.23100e-03, -3.91500e-03]]) +# Reaction index: Chemkin #892; RMG #30405 +# PDep reaction: PDepNetwork #305 +# Flux pairs: C8H10O(5215), C8H10O(5314); + +# Reaction 892 +chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(5314) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.92000e+00, 3.11400e+00, -4.77700e-02, -3.54600e-02], + [ 1.37000e+00, 1.83900e-01, 7.17700e-02, 1.94700e-02], + [ 7.80800e-02, 4.07100e-01, -1.18000e-01, 1.19500e-02], + [-4.15900e-01, 3.30600e-01, -1.31300e-03, -4.21500e-02], + [-1.86800e-01, 3.53400e-02, 5.25900e-02, -1.11200e-02], + [ 2.53400e-02, -5.92600e-02, 2.09900e-04, 2.23100e-02]]) +# Reaction index: Chemkin #893; RMG #31182 +# PDep reaction: PDepNetwork #372 +# Flux pairs: C8H10O(5230), C8H10O(5314); + +# Reaction 893 +chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(5314) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.02900e+00, 2.94200e+00, -9.20700e-02, -1.54000e-02], + [ 2.26900e+00, 2.64700e-01, 1.23700e-01, -1.49900e-02], + [ 1.33700e-01, 2.93200e-01, -4.95000e-02, 1.42400e-02], + [-3.42500e-01, 3.36300e-01, -5.44500e-02, -1.00300e-02], + [-2.68600e-01, 1.54500e-01, 1.31800e-02, -2.18400e-02], + [-4.06500e-02, -1.05800e-02, 2.66400e-02, -3.68300e-03]]) +# Reaction index: Chemkin #894; RMG #37320 +# PDep reaction: PDepNetwork #391 +# Flux pairs: C8H10O(5314), C8H10O(5316); + +# Reaction 894 +chebyshev_reaction('C8H10O(5314) (+ M) <=> C8H10O(5316) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.33000e+00, 2.89500e+00, -1.00100e-01, -1.12900e-02], + [ 2.15900e+00, 2.79200e-01, 1.28100e-01, -2.02000e-02], + [ 2.51500e-01, 2.82200e-01, -2.88700e-02, 1.11600e-02], + [-2.72600e-01, 3.18400e-01, -5.39400e-02, -4.54500e-03], + [-3.05100e-01, 1.69800e-01, -1.85700e-03, -1.83600e-02], + [-1.08100e-01, 1.40100e-02, 2.21500e-02, -8.40300e-03]]) +# Reaction index: Chemkin #895; RMG #23225 +# PDep reaction: PDepNetwork #240 +# Flux pairs: O2(16), C4H5O2(4012); c-C4H5(852), C4H5O2(4012); + +# Reaction 895 +chebyshev_reaction('O2(16) + c-C4H5(852) (+ M) <=> C4H5O2(4012) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.18000e+01, 1.14200e+00, -1.69400e-01, 8.33800e-04], + [-1.16900e+00, 7.39100e-01, 8.56800e-02, -2.82100e-02], + [-3.48400e-01, 1.13500e-01, 5.14900e-02, 6.12200e-03], + [-2.01500e-02, -3.01300e-02, 3.03200e-03, 5.19200e-03], + [ 3.78100e-02, -2.10900e-02, -5.61800e-03, 1.78800e-04], + [ 1.61600e-02, -2.06000e-03, -1.36000e-03, -3.83500e-04]]) +# Reaction index: Chemkin #896; RMG #37886 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), CdCCdCCJdO(406); + +# Reaction 896 +chebyshev_reaction('C8H11O(14) (+ M) <=> C3H6(177) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.32400e+00, -1.12100e+00, -6.24000e-01, 5.42300e-03], + [ 1.01800e+01, 1.62000e+00, 2.15000e-02, -8.58900e-02], + [-2.24200e-01, 7.09300e-01, 1.48500e-01, -5.71800e-02], + [-2.68000e-01, 2.56500e-01, 8.71000e-02, -2.88200e-03], + [-1.90600e-01, 3.25900e-02, 3.62300e-02, 1.47800e-02], + [-9.22800e-02, -3.07400e-02, 1.58700e-02, 9.63400e-03]]) +# Reaction index: Chemkin #897; RMG #28863 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(5069); C5H5O(1326), C6H8O(5069); + +# Reaction 897 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(5069) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.04800e+01, 7.59800e-01, -2.06800e-01, 1.97700e-02], + [-3.15700e-01, 6.88500e-01, -4.02000e-02, -5.95800e-02], + [-6.10200e-02, 2.07200e-01, 4.46700e-02, -2.29200e-02], + [-1.82500e-01, 2.34300e-02, 3.05500e-02, 4.19500e-03], + [-1.73800e-01, -1.20000e-02, 8.73700e-03, 7.79500e-03], + [-8.81000e-02, -4.69200e-03, 6.77000e-05, 3.34300e-03]]) +# Reaction index: Chemkin #898; RMG #30359 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(5069); + +# Reaction 898 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(5069) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.81500e+00, 3.07500e+00, 1.83600e-02, -3.09000e-02], + [-7.10000e-02, -2.37800e-01, -2.03400e-01, 4.39500e-02], + [ 2.65600e-01, 5.48000e-01, -1.23000e-01, -5.23800e-02], + [-2.31900e-01, 2.71600e-01, 9.68500e-02, -2.32700e-02], + [-2.80300e-01, -5.42400e-02, 4.60000e-02, 2.40500e-02], + [-1.20000e-01, -7.05300e-02, -2.16700e-02, 2.04000e-03]]) +# Reaction index: Chemkin #899; RMG #26001 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(4568); C5H5O(1326), C6H8O(4568); + +# Reaction 899 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(4568) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.04200e+01, 7.62000e-01, -2.06900e-01, 1.96200e-02], + [-2.10400e-01, 6.89900e-01, -3.97400e-02, -5.97600e-02], + [-5.14200e-02, 2.06700e-01, 4.50700e-02, -2.27900e-02], + [-2.01300e-01, 2.29000e-02, 3.06000e-02, 4.35100e-03], + [-1.78400e-01, -1.21200e-02, 8.66700e-03, 7.84600e-03], + [-8.38700e-02, -4.66000e-03, 4.08000e-05, 3.33000e-03]]) +# Reaction index: Chemkin #900; RMG #30356 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(4568); + +# Reaction 900 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(4568) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.70300e+00, 3.07400e+00, 2.43700e-02, -2.90800e-02], + [ 8.42500e-02, -2.35100e-01, -2.16200e-01, 4.17700e-02], + [ 2.77600e-01, 5.62100e-01, -1.15400e-01, -5.41000e-02], + [-2.57800e-01, 2.62700e-01, 9.98400e-02, -2.06200e-02], + [-2.85600e-01, -5.98900e-02, 4.19600e-02, 2.41100e-02], + [-1.13400e-01, -6.81100e-02, -2.24100e-02, 9.41900e-05]]) +# Reaction index: Chemkin #901; RMG #38429 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(5069); + +# Reaction 901 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(5069) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.90000e+00, 3.30800e+00, -1.72900e-01, -6.09700e-02], + [ 1.25200e+00, -3.60400e-01, 6.01500e-02, 3.39400e-02], + [-8.92100e-02, -1.15700e-01, -5.29200e-02, 2.04200e-02], + [-1.57000e-02, 1.83000e-01, -4.90600e-02, 4.70600e-03], + [-1.32300e-01, 2.22900e-01, -1.73100e-02, -1.46900e-02], + [-1.29000e-01, 1.15600e-01, 1.86500e-02, -1.99900e-02]]) +# Reaction index: Chemkin #902; RMG #25999 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(3458); C5H5O(1326), C6H8O(3458); + +# Reaction 902 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.28200e+01, 6.76300e-01, -2.03300e-01, 2.59000e-02], + [-1.22800e+00, 6.13400e-01, -5.60600e-02, -5.12600e-02], + [-4.90500e-01, 2.05000e-01, 2.91800e-02, -2.51200e-02], + [-1.63800e-01, 3.58000e-02, 2.60200e-02, -8.47300e-04], + [-3.12800e-02, -6.45700e-03, 9.64800e-03, 5.22400e-03], + [ 1.90100e-03, -3.84600e-03, 8.23400e-04, 3.04400e-03]]) +# Reaction index: Chemkin #903; RMG #30358 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(3458); + +# Reaction 903 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.64000e+00, 2.28500e+00, -6.54600e-02, -1.15600e-03], + [-9.18600e-01, 5.03700e-01, -1.01000e-01, -3.22900e-03], + [-4.75500e-01, 3.21300e-01, -5.12800e-02, -1.03300e-02], + [-2.44300e-01, 1.47500e-01, -4.35500e-03, -9.92100e-03], + [-9.73700e-02, 3.58600e-02, 1.30300e-02, -5.44300e-03], + [-2.39500e-02, -4.60100e-03, 1.08600e-02, -4.91300e-04]]) +# Reaction index: Chemkin #904; RMG #38075 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(3458); + +# Reaction 904 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.98300e+00, 2.07200e+00, -6.74800e-02, -1.18000e-02], + [ 1.53300e+00, 3.39500e-01, -1.10700e-02, 1.36000e-02], + [-5.12200e-01, 1.81900e-01, -4.89100e-02, -4.96900e-03], + [-1.84400e-01, 1.29300e-01, -2.22900e-02, -4.81100e-03], + [-1.35500e-01, 6.83700e-02, -6.45000e-03, -3.84000e-03], + [-7.98700e-02, 2.68600e-02, 1.37400e-03, -2.49200e-03]]) +# Reaction index: Chemkin #905; RMG #38431 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(3458); + +# Reaction 905 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.17400e+00, 2.08700e+00, -6.28700e-02, -1.03700e-02], + [ 1.27800e+00, 3.31800e-01, -1.96500e-02, 1.19000e-02], + [-4.74100e-01, 1.88600e-01, -4.83700e-02, -4.85300e-03], + [-2.00700e-01, 1.30800e-01, -2.19500e-02, -4.78900e-03], + [-1.42200e-01, 6.78200e-02, -6.00900e-03, -3.95000e-03], + [-7.62400e-02, 2.59900e-02, 1.84300e-03, -2.51000e-03]]) +# Reaction index: Chemkin #906; RMG #28635 +# PDep reaction: PDepNetwork #279 +# Flux pairs: C7H8O(1423), C7H8O(1844); + +# Reaction 906 +chebyshev_reaction('C7H8O(1423) (+ M) <=> C7H8O(1844) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.38000e+01, 9.40800e-01, -2.90900e-01, 6.36000e-02], + [ 2.29600e+01, 8.39700e-01, -1.00700e-01, -1.38500e-02], + [-5.40300e-01, 3.05600e-01, 3.92000e-02, -1.96800e-02], + [-3.19700e-01, 9.10600e-02, 5.17700e-02, -1.08200e-02], + [-1.88200e-01, 3.33600e-02, 2.65800e-02, -3.22600e-03], + [-1.06700e-01, 1.97900e-02, 4.50300e-03, 1.30300e-03]]) +# Reaction index: Chemkin #907; RMG #39007 +# PDep reaction: PDepNetwork #404 +# Flux pairs: C6H8O(3458), C6H8O(4568); O2(16), O2(16); + +# Reaction 907 +chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> O2(16) + C6H8O(4568) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.92200e+01, -2.58600e-06, -1.80500e-06, -1.01900e-06], + [ 3.49400e+01, 1.72200e-06, 1.20100e-06, 6.78200e-07], + [ 4.51500e-01, -4.62000e-08, -3.22400e-08, -1.82000e-08], + [ 7.58400e-02, 6.56200e-09, 4.57900e-09, 2.58500e-09], + [ 1.67100e-02, 5.30600e-09, 3.70300e-09, 2.09000e-09], + [ 4.61300e-03, 9.54400e-10, 6.66000e-10, 3.76000e-10]]) +# Reaction index: Chemkin #908; RMG #39008 +# PDep reaction: PDepNetwork #404 +# Flux pairs: C6H8O(3458), C6H8O(4572); O2(16), O2(16); + +# Reaction 908 +chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> O2(16) + C6H8O(4572) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.20800e+01, -2.58700e-06, -1.80500e-06, -1.01900e-06], + [ 3.13200e+01, 1.72300e-06, 1.20200e-06, 6.78600e-07], + [-1.95500e-02, -4.62000e-08, -3.22400e-08, -1.82000e-08], + [-1.23700e-02, 6.46000e-09, 4.50700e-09, 2.54500e-09], + [ 3.59100e-04, 5.29000e-09, 3.69100e-09, 2.08400e-09], + [ 8.38800e-04, 9.59700e-10, 6.69600e-10, 3.78100e-10]]) +# Reaction index: Chemkin #909; RMG #39009 +# PDep reaction: PDepNetwork #404 +# Flux pairs: C6H8O(3458), C6H8O(5069); O2(16), O2(16); + +# Reaction 909 +chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> O2(16) + C6H8O(5069) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.94200e+01, -2.58600e-06, -1.80400e-06, -1.01900e-06], + [ 3.57800e+01, 1.72100e-06, 1.20100e-06, 6.78000e-07], + [ 3.85200e-01, -4.61300e-08, -3.21900e-08, -1.81700e-08], + [ 6.48600e-02, 6.59300e-09, 4.60000e-09, 2.59700e-09], + [ 1.17400e-02, 5.30100e-09, 3.69900e-09, 2.08800e-09], + [ 2.73300e-03, 9.52600e-10, 6.64700e-10, 3.75300e-10]]) +# Reaction index: Chemkin #910; RMG #39325 +# PDep reaction: PDepNetwork #402 +# Flux pairs: C6H8O(3458), C5H5O3(1619); O2(16), R1_44(40); + +# Reaction 910 +chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> R1_44(40) + C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.11400e+01, -1.11000e-06, -7.74700e-07, -4.37400e-07], + [ 1.85200e+01, -1.43700e-07, -1.00300e-07, -5.66300e-08], + [ 1.28500e-01, -1.96700e-07, -1.37300e-07, -7.75000e-08], + [ 3.25600e-02, -1.09100e-07, -7.61000e-08, -4.29600e-08], + [ 1.87000e-02, -7.38700e-08, -5.15400e-08, -2.91000e-08], + [ 7.75900e-03, -4.30600e-08, -3.00400e-08, -1.69600e-08]]) +# Reaction index: Chemkin #911; RMG #58361 +# PDep reaction: PDepNetwork #292 +# Flux pairs: C7H8O(4800), C7H8O(1844); + +# Reaction 911 +chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(1844) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.56600e+00, 1.72600e+00, -4.91500e-01, -4.55700e-03], + [ 9.08700e+00, 1.31900e+00, 1.19200e-01, -3.77300e-02], + [-1.41600e+00, 1.77100e-01, 1.18000e-01, 9.33400e-03], + [-5.50900e-01, -4.18700e-02, 3.27500e-02, 1.51900e-02], + [-1.47100e-01, 5.56600e-03, -3.86700e-03, -7.47900e-04], + [-3.03400e-02, 4.21800e-02, -2.96600e-03, -4.90300e-03]]) +# Reaction index: Chemkin #912; RMG #58266 +# PDep reaction: PDepNetwork #291 +# Flux pairs: C7H8O(4707), C7H8O(1844); + +# Reaction 912 +chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(1844) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.36300e+01, 1.23200e+00, -4.57200e-01, 2.02800e-02], + [ 2.08700e+01, 1.13300e+00, 7.23300e-02, -3.12900e-02], + [-1.10300e+00, 1.90900e-01, 1.11900e-01, -1.05400e-02], + [-5.67700e-01, -1.47000e-02, 4.68100e-02, 9.41500e-03], + [-2.41100e-01, 1.42100e-02, -4.94300e-03, 3.10200e-03], + [-8.58400e-02, 4.15100e-02, -1.28900e-02, -2.33100e-03]]) +# Reaction index: Chemkin #913; RMG #58456 +# PDep reaction: PDepNetwork #293 +# Flux pairs: C7H8O(4797), C7H8O(1844); + +# Reaction 913 +chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(1844) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.15600e+00, 1.62400e+00, -4.92700e-01, 1.17400e-03], + [ 1.18600e+01, 1.23700e+00, 9.68600e-02, -3.44800e-02], + [-1.14700e+00, 1.78900e-01, 1.06300e-01, 5.17600e-03], + [-6.10500e-01, -4.28800e-02, 3.88900e-02, 1.41400e-02], + [-1.80500e-01, 2.82900e-03, -1.25100e-04, 8.97100e-04], + [-1.88800e-02, 4.33200e-02, -4.03400e-03, -4.63700e-03]]) +# Reaction index: Chemkin #914; RMG #34057 +# PDep reaction: PDepNetwork #377 +# Flux pairs: C5H5O3(1765), C5H4O4(5985); O2(16), OH_rad(18); + +# Reaction 914 +chebyshev_reaction('O2(16) + C5H5O3(1765) (+ M) <=> OH_rad(18) + C5H4O4(5985) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.31900e+00, -1.52900e+00, -1.21200e-01, 6.98800e-03], + [ 1.26400e+00, 7.07500e-01, -1.40400e-01, -1.24200e-02], + [-3.07000e-02, 3.17100e-01, -1.04600e-03, -3.10200e-02], + [-8.00600e-02, 9.05600e-02, 4.30900e-02, -1.76800e-02], + [ 1.51900e-02, 3.17700e-02, 2.53000e-02, -1.22200e-03], + [ 2.17300e-02, 2.36100e-02, 8.59400e-03, 2.57100e-03]]) +# Reaction index: Chemkin #915; RMG #36388 +# PDep reaction: PDepNetwork #383 +# Flux pairs: C5H5O5(5963), OH_rad(18); C5H5O5(5963), C5H4O4(5985); + +# Reaction 915 +chebyshev_reaction('C5H5O5(5963) (+ M) <=> OH_rad(18) + C5H4O4(5985) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.95400e+00, 2.56200e-01, -6.62400e-02, 2.01700e-03], + [ 6.18800e+00, 4.60000e-01, -1.11600e-01, -2.03300e-04], + [-1.18200e-01, 3.33400e-01, -6.40900e-02, -8.32800e-03], + [-1.32600e-01, 1.96300e-01, -1.89500e-02, -1.26100e-02], + [-8.60100e-02, 9.52000e-02, 6.08700e-03, -1.06100e-02], + [-4.77600e-02, 3.94700e-02, 1.23000e-02, -5.68900e-03]]) +# Reaction index: Chemkin #916; RMG #28875 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(5080); C5H5O(1326), C6H8O(5080); + +# Reaction 916 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.11500e+01, 4.82300e-01, -3.60600e-01, -3.68100e-02], + [-1.66900e-01, 7.85700e-01, 1.55400e-02, -4.26500e-02], + [-1.60300e-01, 1.82300e-01, 3.65200e-02, -2.14200e-02], + [-1.80700e-01, 2.49500e-02, 3.19800e-02, 5.24300e-03], + [-1.55300e-01, 1.17300e-02, 2.06100e-02, 1.12700e-02], + [-9.17700e-02, 1.33700e-02, 8.85900e-03, 6.05000e-03]]) +# Reaction index: Chemkin #917; RMG #30357 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(5080); + +# Reaction 917 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.52200e+00, 1.76000e+00, -1.87500e-01, 9.05500e-03], + [ 1.35100e+00, 1.07300e+00, -2.30700e-01, -9.45500e-02], + [-9.91100e-02, 4.79100e-01, 8.61000e-02, 4.30600e-03], + [-3.31700e-01, 2.65300e-02, 7.03500e-03, 8.99600e-03], + [-2.03500e-01, 1.19600e-02, 1.29700e-02, -1.34500e-02], + [-8.72500e-02, 1.62900e-02, 3.08600e-02, 5.61700e-03]]) +# Reaction index: Chemkin #918; RMG #38030 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(5080); + +# Reaction 918 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.99000e+00, 1.75400e+00, -9.94300e-02, -2.54800e-02], + [ 3.95400e+00, 4.59800e-01, -2.66300e-01, -2.64200e-03], + [ 2.40900e-01, 5.72600e-01, -4.80400e-02, -5.30000e-02], + [-2.12600e-01, 2.25400e-01, 8.10500e-02, 4.54200e-03], + [-3.23900e-01, 4.90800e-03, 1.86100e-02, 1.94600e-02], + [-1.81200e-01, -1.16600e-02, -1.27100e-02, -6.53100e-03]]) +# Reaction index: Chemkin #919; RMG #38428 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(5080); + +# Reaction 919 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.20300e+00, 1.75900e+00, -9.73600e-02, -2.34100e-02], + [ 3.70800e+00, 4.67200e-01, -2.74100e-01, -6.11100e-03], + [ 2.62800e-01, 5.79600e-01, -4.11400e-02, -5.28200e-02], + [-2.38100e-01, 2.17800e-01, 8.15900e-02, 6.63600e-03], + [-3.29300e-01, 1.28100e-03, 1.56000e-02, 1.86800e-02], + [-1.73500e-01, -9.70500e-03, -1.24600e-02, -7.83500e-03]]) +# Reaction index: Chemkin #920; RMG #40289 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(3458); + +# Reaction 920 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.69200e+00, 8.27000e-01, -1.80300e-01, -1.11200e-03], + [ 3.35500e+00, 1.05700e+00, -1.46200e-01, -3.32600e-02], + [-4.67400e-01, 3.96300e-01, -9.79700e-03, -1.89100e-02], + [-2.45900e-01, 1.30300e-01, 8.67000e-03, -1.17400e-03], + [-1.37000e-01, 6.41900e-02, 4.95800e-03, -2.98400e-04], + [-7.58900e-02, 3.81400e-02, 7.36600e-03, -1.32300e-03]]) +# Reaction index: Chemkin #921; RMG #39906 +# PDep reaction: PDepNetwork #413 +# Flux pairs: C5H4O4(5985), OH_rad(18); C5H4O4(5985), C5H3O3(7177); + +# Reaction 921 +chebyshev_reaction('C5H4O4(5985) (+ M) <=> OH_rad(18) + C5H3O3(7177) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.19600e+00, 1.84200e+00, -6.93400e-02, -1.43000e-02], + [ 1.83900e+00, 1.86900e-01, 7.99500e-02, 1.42900e-02], + [-2.83900e-01, -1.84900e-02, -5.84700e-03, 8.67000e-04], + [-5.08700e-02, -8.73800e-03, -4.08900e-03, -7.36300e-04], + [-5.22800e-02, -1.64700e-03, -7.15000e-04, -1.19500e-04], + [-3.58300e-02, -1.50900e-03, -4.44700e-04, -6.51700e-05]]) +# Reaction index: Chemkin #922; RMG #31303 +# PDep reaction: PDepNetwork #279 +# Flux pairs: C7H8O(1423), C7H8O(3872); + +# Reaction 922 +chebyshev_reaction('C7H8O(1423) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.08700e+01, 1.08200e+00, -2.94800e-01, 5.66400e-02], + [ 2.45500e+01, 1.03100e+00, -9.36900e-02, -2.37100e-02], + [ 2.59700e-02, 3.80100e-01, 5.08500e-02, -2.22300e-02], + [-2.80400e-01, 1.01700e-01, 5.74500e-02, -9.98200e-03], + [-3.11200e-01, 2.67400e-02, 2.58500e-02, -2.32600e-03], + [-1.95800e-01, 1.52600e-02, 1.31600e-03, 1.28500e-03]]) +# Reaction index: Chemkin #923; RMG #38954 +# PDep reaction: PDepNetwork #398 +# Flux pairs: C7H8O(1844), C7H8O(3872); + +# Reaction 923 +chebyshev_reaction('C7H8O(1844) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34700e+01, 1.79300e+00, -1.31200e-01, 8.22600e-03], + [ 1.80800e+01, 5.16000e-01, 4.60400e-02, 1.65600e-02], + [-8.10100e-01, 1.13300e-01, -2.54800e-02, 7.57100e-03], + [-2.50700e-01, 6.40100e-02, -1.16700e-02, -1.68100e-03], + [-1.24500e-01, 4.09100e-02, 1.54600e-03, -4.04000e-03], + [-8.51600e-02, 2.08500e-02, 4.99800e-03, -2.86800e-03]]) +# Reaction index: Chemkin #924; RMG #26003 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(4569); C5H5O(1326), C6H8O(4569); + +# Reaction 924 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.21700e+01, -9.04900e-01, -2.61200e-01, 1.90500e-02], + [-1.99100e-01, 1.14800e+00, -9.61600e-02, -5.90400e-02], + [-3.93900e-01, 4.40500e-01, 1.68300e-02, -1.69100e-02], + [-2.93700e-01, 1.25100e-01, 1.82800e-02, 4.97500e-03], + [-1.45500e-01, 2.06700e-02, 1.09400e-02, 3.68500e-03], + [-5.08300e-02, -4.75800e-03, 8.71800e-03, 1.42800e-04]]) +# Reaction index: Chemkin #925; RMG #30360 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(4569); + +# Reaction 925 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.70800e+00, 8.72000e-01, -3.96800e-02, 2.31500e-02], + [ 1.98500e+00, 8.78100e-01, -2.91700e-01, -5.79800e-02], + [-3.35100e-01, 7.18700e-01, 5.58100e-02, -9.73300e-03], + [-4.93100e-01, 1.26800e-01, 2.64500e-02, -2.29400e-03], + [-2.20600e-01, 1.72500e-02, 1.44200e-02, -3.36900e-03], + [-6.84900e-02, 8.71700e-03, 1.10800e-02, 9.10400e-03]]) +# Reaction index: Chemkin #926; RMG #38097 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(4569); + +# Reaction 926 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.80600e+00, 1.05800e+00, 4.32000e-02, -1.63400e-02], + [ 4.86600e+00, 7.03300e-02, -2.90300e-01, 3.07700e-02], + [ 2.21600e-01, 7.23900e-01, -6.45600e-02, -6.23300e-02], + [-3.48000e-01, 2.73800e-01, 9.74800e-02, 3.51400e-03], + [-3.33200e-01, -2.52100e-02, 1.42900e-02, 1.72600e-02], + [-1.40400e-01, -2.33000e-02, -1.71500e-02, -9.32500e-03]]) +# Reaction index: Chemkin #927; RMG #38501 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(4569); + +# Reaction 927 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.03000e+00, 1.05400e+00, 4.52000e-02, -1.41500e-02], + [ 4.61700e+00, 8.49000e-02, -2.98300e-01, 2.73000e-02], + [ 2.34700e-01, 7.32900e-01, -5.72400e-02, -6.20600e-02], + [-3.74300e-01, 2.65900e-01, 9.67300e-02, 5.53100e-03], + [-3.37100e-01, -2.69100e-02, 1.15100e-02, 1.59200e-02], + [-1.33000e-01, -2.04200e-02, -1.60200e-02, -9.92500e-03]]) +# Reaction index: Chemkin #928; RMG #38729 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), C6H8O(4569); + +# Reaction 928 +chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.93000e+00, 3.47500e-01, -6.85700e-02, -3.59200e-04], + [ 1.36200e+01, 6.06000e-01, -1.05500e-01, -3.39700e-03], + [-4.13200e-01, 3.88900e-01, -4.63300e-02, -1.03300e-02], + [-2.91800e-01, 1.80200e-01, 2.62500e-03, -9.56300e-03], + [-1.28800e-01, 5.12600e-02, 1.77200e-02, -4.00700e-03], + [-4.34600e-02, 4.21100e-03, 1.19200e-02, 1.02700e-03]]) +# Reaction index: Chemkin #929; RMG #40282 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(4569); + +# Reaction 929 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.36500e+00, -1.40900e-01, -2.18600e-01, 9.14700e-03], + [ 6.23200e+00, 1.28800e+00, -2.09600e-01, -9.31100e-02], + [-9.26800e-02, 5.46400e-01, 6.96200e-02, 1.51900e-02], + [-4.15700e-01, 9.23700e-02, -6.72200e-03, 2.44000e-03], + [-2.68600e-01, 5.75000e-02, 1.71000e-02, -9.98600e-03], + [-1.27300e-01, 3.20900e-02, 2.66100e-02, 7.35600e-03]]) +# Reaction index: Chemkin #930; RMG #40616 +# PDep reaction: PDepNetwork #417 +# Flux pairs: O2(16), C5H3O5(7308); C5H3O3(7177), C5H3O5(7308); + +# Reaction 930 +chebyshev_reaction('O2(16) + C5H3O3(7177) (+ M) <=> C5H3O5(7308) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.08800e+01, 1.33800e+00, -1.42300e-01, -5.92100e-03], + [-1.47800e+00, 7.03500e-01, 1.12700e-01, -1.28100e-02], + [-2.59300e-01, -1.87600e-02, 3.02800e-02, 1.29900e-02], + [ 6.98700e-03, -2.94500e-02, -8.75700e-03, 9.77900e-04], + [-1.47600e-02, 2.76200e-03, 7.15700e-04, -5.54900e-04], + [-3.04400e-02, -1.39000e-03, 1.63500e-03, 1.16700e-03]]) +# Reaction index: Chemkin #931; RMG #41442 +# PDep reaction: PDepNetwork #425 +# Flux pairs: C5H3O3(7265), C5H3O3(7177); + +# Reaction 931 +chebyshev_reaction('C5H3O3(7265) (+ M) <=> C5H3O3(7177) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.87700e+00, 2.35400e+00, -9.99700e-02, 1.11300e-02], + [ 1.11900e+01, 5.65700e-01, -1.23900e-01, 2.54200e-03], + [-1.87500e-01, 3.06900e-01, -3.09900e-02, -1.57900e-02], + [-2.21800e-01, 1.06200e-01, 2.05300e-02, -1.34500e-02], + [-1.23400e-01, 7.30400e-03, 2.58400e-02, -3.38500e-03], + [-3.34800e-02, -1.72900e-02, 1.27900e-02, 2.98100e-03]]) +# Reaction index: Chemkin #932; RMG #40557 +# PDep reaction: PDepNetwork #415 +# Flux pairs: C5H3O3(7177), CO(108); C5H3O3(7177), C4H3O2(7266); + +# Reaction 932 +chebyshev_reaction('C5H3O3(7177) (+ M) <=> CO(108) + C4H3O2(7266) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.30400e+00, 3.31600e-01, -1.07800e-01, -4.25100e-03], + [ 7.88000e+00, 5.83200e-01, -1.11500e-01, 1.16800e-03], + [-2.96700e-01, 2.94500e-01, -4.31200e-02, -1.78200e-02], + [-1.08300e-01, 9.86600e-02, 8.65000e-03, -1.05800e-02], + [-2.63100e-02, 5.65400e-03, 1.56100e-02, -1.69600e-03], + [ 1.05200e-03, -1.39900e-02, 6.76700e-03, 2.12900e-03]]) +# Reaction index: Chemkin #933; RMG #41441 +# PDep reaction: PDepNetwork #425 +# Flux pairs: C5H3O3(7265), CO(108); C5H3O3(7265), C4H3O2(7266); + +# Reaction 933 +chebyshev_reaction('C5H3O3(7265) (+ M) <=> CO(108) + C4H3O2(7266) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.71200e+00, 1.64200e+00, -1.09300e-01, -2.02400e-02], + [ 1.21900e+00, 4.17600e-01, 1.08400e-01, 1.14100e-02], + [-2.14300e-01, -4.70000e-02, 4.30800e-03, 7.77900e-03], + [-9.62800e-02, -1.15900e-02, -3.08400e-03, 4.08300e-04], + [-5.66900e-02, -2.46400e-03, -5.55300e-04, 2.69800e-04], + [-1.71300e-02, -2.58600e-03, -1.48000e-03, -3.90600e-04]]) +# Reaction index: Chemkin #934; RMG #41627 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(4207); + +# Reaction 934 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(4207) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.73000e+00, 4.73100e-01, -4.84000e-01, -2.31300e-02], + [ 1.41900e+01, 7.19700e-01, 1.78900e-01, -3.14100e-02], + [-2.02900e-01, 3.87200e-01, 8.50800e-02, -1.09600e-02], + [-1.99900e-01, 2.03200e-01, 4.88800e-02, -5.08200e-03], + [-1.15300e-01, 2.43400e-02, 2.43400e-02, 5.18400e-03], + [-4.99500e-02, -3.82800e-02, 6.28100e-03, 6.17400e-03]]) +# Reaction index: Chemkin #935; RMG #9892 +# PDep reaction: PDepNetwork #90 +# Flux pairs: C6H7O(1325), C6H7O(1777); + +# Reaction 935 +chebyshev_reaction('C6H7O(1325) (+ M) <=> C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.90300e-01, 3.01000e-01, -2.27000e-02, -2.64400e-02], + [ 8.27500e+00, 8.52900e-01, -2.23200e-01, 2.97600e-02], + [-3.37200e-01, 4.22400e-01, -3.47200e-02, -2.25300e-02], + [-2.48100e-01, 2.54800e-01, -7.27400e-03, -1.58900e-02], + [-1.35500e-01, 1.11300e-01, 1.10600e-02, -6.22400e-03], + [-6.70400e-02, 4.14700e-02, 1.06600e-02, -9.38500e-04]]) +# Reaction index: Chemkin #936; RMG #10059 +# PDep reaction: PDepNetwork #92 +# Flux pairs: C6H7O(1785), C6H7O(1777); + +# Reaction 936 +chebyshev_reaction('C6H7O(1785) (+ M) <=> C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.18400e-01, 2.75500e-01, -1.66400e-02, -2.69800e-02], + [ 9.31000e+00, 8.42100e-01, -2.30100e-01, 3.34000e-02], + [-2.15900e-01, 4.12900e-01, -3.84100e-02, -2.00300e-02], + [-1.97300e-01, 2.57300e-01, -1.13200e-02, -1.55300e-02], + [-1.66100e-01, 1.14200e-01, 9.37500e-03, -6.41700e-03], + [-1.11900e-01, 4.32500e-02, 1.07400e-02, -1.45800e-03]]) +# Reaction index: Chemkin #937; RMG #41973 +# PDep reaction: PDepNetwork #427 +# Flux pairs: C6H7O(1777), C6H7O(1786); + +# Reaction 937 +chebyshev_reaction('C6H7O(1777) (+ M) <=> C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.58600e+00, 2.26800e-01, -7.23000e-02, 5.96200e-03], + [ 6.97200e+00, 4.05700e-01, -1.23700e-01, 6.83400e-03], + [-4.57900e-02, 2.91200e-01, -7.57600e-02, -3.35400e-03], + [-7.51000e-02, 1.69000e-01, -2.98500e-02, -9.88300e-03], + [-4.57700e-02, 8.18400e-02, -3.76500e-03, -9.44900e-03], + [-2.27900e-02, 3.68200e-02, 3.60300e-03, -5.21000e-03]]) +# Reaction index: Chemkin #938; RMG #17116 +# PDep reaction: PDepNetwork #189 +# Flux pairs: C6H7O(1912), C6H7O(1777); + +# Reaction 938 +chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.06900e+00, 4.42000e-01, -1.25600e-01, 6.60300e-03], + [ 2.41300e+00, 7.49600e-01, -1.90200e-01, 1.53700e-03], + [ 1.66800e-01, 4.53200e-01, -7.97900e-02, -1.78800e-02], + [-2.46700e-01, 1.97500e-01, -3.28200e-03, -1.99600e-02], + [-1.48100e-01, 6.60900e-02, 1.58400e-02, -9.22700e-03], + [-3.16800e-02, 2.65800e-02, 7.59800e-03, -2.03200e-04]]) +# Reaction index: Chemkin #939; RMG #18221 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 939 +reaction('C6H7O(1777) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #940; RMG #18227 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 940 +reaction('C6H7O(1777) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #941; RMG #18233 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 941 +reaction('C6H7O(1777) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #942; RMG #18239 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 942 +reaction('C6H7O(1777) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #943; RMG #18245 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 943 +reaction('C6H7O(1777) + C8H11O(10) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #944; RMG #18251 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 944 +reaction('C6H7O(1777) + C8H11O(12) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #945; RMG #18257 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 945 +reaction('C6H7O(1777) + C8H11O(14) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #946; RMG #30738 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1777), C6H6O(1445); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 946 +reaction('O2(16) + C6H7O(1777) <=> hydroperoxyl(17) + C6H6O(1445)', [3.778032e+10, 0.509, 0.0]) +# Reaction index: Chemkin #947; RMG #35968 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1777), C6H6O(1445); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 947 +reaction('hydroperoxyl(17) + C6H7O(1777) <=> H2O2(28) + C6H6O(1445)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #948; RMG #41640 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1777); + +# Reaction 948 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C2H4(103) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.65500e-01, -4.87900e-01, -3.33200e-01, 2.21100e-02], + [ 8.60700e+00, 1.36300e+00, -4.16600e-02, -6.20100e-02], + [-3.18700e-01, 4.88100e-01, 7.74200e-02, -1.86700e-02], + [-2.13500e-01, 1.97700e-01, 4.39400e-02, -2.32600e-03], + [-1.23300e-01, 3.94100e-02, 2.72400e-02, -7.61200e-04], + [-6.28400e-02, -2.42900e-02, 1.26700e-02, 1.12700e-03]]) +# Reaction index: Chemkin #949; RMG #41949 +# PDep reaction: PDepNetwork #427 +# Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(1445); + +# Reaction 949 +chebyshev_reaction('C6H7O(1777) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.87600e+00, 1.31100e-01, -1.17400e-02, -1.11000e-02], + [ 1.31900e+01, 4.36600e-01, -1.40700e-01, 3.14700e-02], + [-7.63600e-02, 2.51000e-01, -4.93000e-02, -3.69400e-03], + [-1.06100e-01, 1.37900e-01, -1.32300e-02, -8.83200e-03], + [-6.91200e-02, 6.59700e-02, 1.62800e-03, -6.85900e-03], + [-3.96700e-02, 3.01000e-02, 4.41800e-03, -4.01700e-03]]) +# Reaction index: Chemkin #950; RMG #42649 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C + +# Reaction 950 +reaction('hydroperoxyl(17) + C8H13O2(2841) <=> H2O2(28) + C8H12O2(3210)', [1.210000e+13, 0.0, 0.866]) +# Reaction index: Chemkin #951; RMG #40617 +# PDep reaction: PDepNetwork #417 +# Flux pairs: C5H3O3(7177), C4H3O4(7310); O2(16), CO(108); + +# Reaction 951 +chebyshev_reaction('O2(16) + C5H3O3(7177) (+ M) <=> CO(108) + C4H3O4(7310) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41300e+01, -1.11500e-03, -7.77300e-04, -4.38200e-04], + [ 1.96900e+01, -1.50800e-04, -1.04900e-04, -5.89400e-05], + [ 1.64800e-01, -8.44100e-04, -5.88200e-04, -3.31300e-04], + [ 5.70300e-02, -2.11700e-04, -1.47500e-04, -8.30300e-05], + [ 6.28900e-03, -2.73400e-05, -1.89500e-05, -1.05600e-05], + [-5.39100e-04, 7.08200e-05, 4.93800e-05, 2.78400e-05]]) +# Reaction index: Chemkin #952; RMG #41363 +# PDep reaction: PDepNetwork #424 +# Flux pairs: C5H3O5(7308), CO(108); C5H3O5(7308), C4H3O4(7310); + +# Reaction 952 +chebyshev_reaction('C5H3O5(7308) (+ M) <=> CO(108) + C4H3O4(7310) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.29800e+01, 1.99900e+00, -7.88400e-04, -4.44400e-04], + [ 2.54000e+01, -1.70900e-04, -1.18900e-04, -6.68100e-05], + [ 2.20200e-01, -8.56900e-04, -5.97200e-04, -3.36300e-04], + [ 5.58400e-02, -2.16000e-04, -1.50500e-04, -8.47100e-05], + [-7.13500e-02, -2.58000e-05, -1.78700e-05, -9.94800e-06], + [-6.67700e-02, 7.46400e-05, 5.20400e-05, 2.93400e-05]]) +# Reaction index: Chemkin #953; RMG #42156 +# PDep reaction: PDepNetwork #429 +# Flux pairs: O2(16), C4H3O4(7310); C4H3O2(7266), C4H3O4(7310); + +# Reaction 953 +chebyshev_reaction('O2(16) + C4H3O2(7266) (+ M) <=> C4H3O4(7310) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.08900e+01, 1.39300e+00, -1.61300e-01, -8.17500e-03], + [-1.37900e+00, 6.29300e-01, 1.31200e-01, -1.15200e-02], + [-2.85700e-01, -6.15300e-04, 3.21600e-02, 1.34500e-02], + [ 5.03800e-03, -3.28500e-02, -9.17000e-03, 1.43300e-03], + [ 8.56900e-03, -1.83900e-03, -3.06000e-03, -8.77700e-04], + [-1.76900e-02, 2.13000e-03, 1.21300e-03, 4.97700e-04]]) +# Reaction index: Chemkin #954; RMG #43287 +# PDep reaction: PDepNetwork #229 +# Flux pairs: C5H5O(1326), C5H5O(1347); R1_44(40), R1_44(40); + +# Reaction 954 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.71300e+00, -2.80100e-01, -1.27600e-01, -2.66800e-02], + [ 1.32300e+01, 1.64700e-01, 6.80600e-02, 7.18000e-03], + [ 3.72400e-01, 7.67200e-02, 2.18000e-02, -5.56500e-03], + [ 4.85700e-03, -3.07500e-02, -1.10800e-02, 5.30700e-04], + [-4.28600e-02, -5.19500e-03, 2.54600e-03, 3.54000e-03], + [-2.17500e-02, -1.21100e-03, 8.53500e-04, 6.89500e-04]]) +# Reaction index: Chemkin #955; RMG #43481 +# PDep reaction: PDepNetwork #228 +# Flux pairs: C5H5O(1326), C6H7O(1786); R1_44(40), H_rad(19); + +# Reaction 955 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.17200e+00, -1.34900e+00, -2.00700e-01, -1.13500e-02], + [ 5.43200e+00, 8.54600e-01, -2.07300e-02, -3.21000e-02], + [ 3.61200e-01, 2.86300e-01, 4.37600e-02, -7.28200e-03], + [-7.07800e-02, 3.05600e-02, 4.68800e-02, -5.67700e-04], + [-2.75200e-02, -1.94800e-02, 2.22800e-02, 8.90700e-04], + [ 2.28000e-02, -3.88600e-03, 1.40500e-04, 1.80000e-03]]) +# Reaction index: Chemkin #956; RMG #43482 +# PDep reaction: PDepNetwork #228 +# Flux pairs: C5H5O(1326), C6H7O(1325); R1_44(40), H_rad(19); + +# Reaction 956 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.48200e+00, -6.57800e-01, -2.30000e-01, -2.51400e-02], + [ 1.04400e+01, 4.04900e-01, 9.35900e-02, -2.46400e-02], + [ 2.98800e-01, 1.34000e-01, 3.16200e-02, -9.34100e-04], + [ 3.70200e-02, -6.73700e-03, 9.84500e-03, 1.44500e-03], + [ 1.46000e-02, -3.10700e-02, 2.68300e-03, 5.38700e-03], + [ 6.62100e-03, -7.79400e-04, -1.53400e-03, 2.88000e-03]]) +# Reaction index: Chemkin #957; RMG #27564 +# PDep reaction: PDepNetwork #279 +# Flux pairs: C7H8O(1423), C7H8O(4796); + +# Reaction 957 +chebyshev_reaction('C7H8O(1423) (+ M) <=> C7H8O(4796) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.29400e+00, -2.91800e-02, -2.22900e-01, -4.52900e-02], + [ 1.28400e+01, 6.60800e-01, -5.69400e-03, 3.56100e-02], + [-1.45700e-01, 2.69100e-01, -7.22800e-02, 6.44300e-03], + [-1.93800e-01, 1.73900e-01, -1.39500e-02, -8.04400e-03], + [-1.26100e-01, 9.20100e-02, 1.92200e-02, -4.39600e-03], + [-7.62400e-02, 3.34600e-02, 1.63400e-02, -1.34800e-03]]) +# Reaction index: Chemkin #958; RMG #27653 +# PDep reaction: PDepNetwork #291 +# Flux pairs: C7H8O(4707), C7H8O(4796); + +# Reaction 958 +chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(4796) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.44800e+00, 1.12200e+00, 4.41000e-02, -6.49600e-02], + [ 1.11900e+01, 1.12500e-01, 4.15600e-02, 1.06400e-01], + [-2.08900e-01, 2.64700e-01, -1.06200e-01, 1.45300e-02], + [-2.98900e-01, 2.23100e-01, -5.73400e-03, -2.53200e-02], + [-2.04800e-01, 8.82600e-02, 3.85600e-02, -1.01900e-02], + [-9.83100e-02, 1.53500e-02, 2.25600e-02, 8.67400e-04]]) +# Reaction index: Chemkin #959; RMG #27970 +# PDep reaction: PDepNetwork #292 +# Flux pairs: C7H8O(4800), C7H8O(4796); + +# Reaction 959 +chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(4796) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.26200e+00, 1.48200e+00, 4.15400e-02, -3.29000e-02], + [ 1.83100e+00, 5.42600e-01, -1.31500e-01, 7.97900e-02], + [-3.49000e-01, 5.70800e-01, -6.46300e-02, -1.63800e-02], + [-3.73200e-01, 2.00100e-01, 4.50700e-02, -4.19700e-02], + [-1.30500e-01, 5.26500e-02, 5.66300e-02, 7.49400e-05], + [-6.29100e-02, 6.30200e-03, 1.20400e-02, 5.97400e-03]]) +# Reaction index: Chemkin #960; RMG #28379 +# PDep reaction: PDepNetwork #293 +# Flux pairs: C7H8O(4797), C7H8O(4796); + +# Reaction 960 +chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(4796) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.80900e+00, 1.51400e+00, 7.09900e-02, -2.17700e-02], + [ 3.26700e+00, 1.21200e-01, -1.11100e-01, 6.00600e-02], + [ 4.25200e-02, 5.88300e-01, -9.05900e-02, 9.22200e-03], + [-4.35100e-01, 2.31700e-01, 3.47400e-02, -3.69500e-02], + [-1.86100e-01, 3.04000e-02, 4.51600e-02, -8.26500e-03], + [-3.26900e-02, 1.42300e-02, 1.94600e-02, 7.97900e-03]]) +# Reaction index: Chemkin #961; RMG #58562 +# PDep reaction: PDepNetwork #468 +# Flux pairs: C7H8O(4796), C7H8O(1844); + +# Reaction 961 +chebyshev_reaction('C7H8O(4796) (+ M) <=> C7H8O(1844) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.70700e+01, -3.41100e-01, -5.43700e-01, 3.12300e-02], + [ 2.27800e+01, 1.53800e+00, 5.35900e-02, -3.92500e-02], + [-1.09500e+00, 2.61900e-01, 1.13000e-01, -5.75400e-03], + [-4.63300e-01, -4.22000e-02, 3.67400e-02, 9.56800e-03], + [-9.96300e-02, -5.29400e-03, -7.38200e-03, -9.70100e-04], + [-1.07000e-02, 4.31900e-02, -7.02400e-03, -3.42500e-03]]) +# Reaction index: Chemkin #962; RMG #7113 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 962 +reaction('O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1397)', [4.000000e+10, -0.0, 0.25]) +# Reaction index: Chemkin #963; RMG #7121 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 963 +reaction('O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1397)', [4.119040e+14, -1.084, 4.489]) +# Reaction index: Chemkin #964; RMG #7481 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1397); + +# Reaction 964 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.99000e+00, 1.09500e+00, -2.60100e-01, 3.72800e-03], + [ 1.09100e+01, 6.17400e-01, 7.17700e-02, -6.20300e-02], + [-1.63400e-01, 1.08700e-01, 7.88900e-02, 8.11100e-03], + [-1.40400e-01, 5.79100e-02, 2.89900e-02, 9.97600e-03], + [-1.03100e-01, 4.17200e-02, 1.46700e-02, 2.63400e-03], + [-4.57000e-02, 5.36600e-03, 7.70900e-03, 3.62200e-03]]) +# Reaction index: Chemkin #965; RMG #7513 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1397); + +# Reaction 965 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.93800e+00, 7.68100e-01, 1.08600e-01, -8.04500e-04], + [ 1.08800e+01, 2.38100e-01, -1.72200e-01, 3.85000e-02], + [-1.90800e-01, 2.58200e-01, -1.03900e-01, -7.51600e-04], + [-2.02400e-01, 1.69400e-01, -3.48200e-02, -9.13100e-03], + [-1.12900e-01, 9.96800e-02, -7.99000e-04, -2.08900e-02], + [-3.94800e-02, 3.88900e-02, 1.39000e-02, -1.73300e-02]]) +# Reaction index: Chemkin #966; RMG #7946 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1397); + +# Reaction 966 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.76200e+00, -3.07300e-01, -1.98300e-01, -2.33200e-03], + [ 1.34000e+01, 1.11100e+00, -4.19500e-02, 2.22000e-03], + [ 1.88000e-01, 4.17300e-01, -4.05600e-02, -5.16300e-03], + [-1.80500e-01, 2.33800e-01, 5.68800e-04, -2.00100e-02], + [-1.22300e-01, 1.06700e-01, 3.35900e-02, -1.83100e-02], + [-5.82100e-02, 1.12300e-02, 3.13900e-02, -4.43800e-03]]) +# Reaction index: Chemkin #967; RMG #8365 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1397); + +# Reaction 967 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.12500e+01, -8.03200e-01, 1.29800e-02, 6.61200e-03], + [ 1.72500e+01, 9.34900e-01, -3.09400e-01, 2.11800e-02], + [ 1.37100e-01, 5.99400e-01, -1.23100e-01, -3.25200e-02], + [-5.84400e-02, 2.37300e-01, 5.93400e-03, -2.56000e-02], + [-7.46400e-02, 7.64200e-02, 3.15600e-02, -1.66400e-02], + [-6.62300e-02, 2.79600e-02, 1.88900e-02, -6.36300e-03]]) +# Reaction index: Chemkin #968; RMG #8513 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1397); + +# Reaction 968 +chebyshev_reaction('C8H11O(10) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.08300e+00, 4.91000e-01, -6.32500e-02, -3.41100e-02], + [ 6.94000e+00, 5.36700e-01, -9.40300e-02, 5.60000e-02], + [ 2.25200e-01, 3.47300e-01, -6.65500e-02, -8.43600e-03], + [-8.39000e-02, 1.62700e-01, -7.72200e-03, -1.62200e-02], + [-6.77900e-02, 6.32300e-02, 1.42100e-02, -2.21300e-02], + [-5.00200e-02, 1.83200e-02, 2.31400e-02, -1.36100e-02]]) +# Reaction index: Chemkin #969; RMG #8653 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1397); + +# Reaction 969 +chebyshev_reaction('C8H11O(12) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.87400e+00, -1.18800e-01, -2.16100e-01, -4.27900e-02], + [ 7.48300e+00, 1.19100e+00, -8.87000e-03, 2.26500e-02], + [ 5.14300e-01, 2.31500e-01, -2.03100e-02, 1.69500e-02], + [-2.24300e-02, 1.58100e-01, -1.86400e-02, -8.34300e-03], + [-1.65600e-01, 1.06200e-01, 2.43700e-02, -2.29800e-02], + [-1.13300e-01, 2.95500e-02, 3.27900e-02, -1.05300e-02]]) +# Reaction index: Chemkin #970; RMG #8791 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1397); + +# Reaction 970 +chebyshev_reaction('C8H11O(14) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.13400e+00, -6.92100e-01, 2.66700e-02, 1.60800e-02], + [ 6.92000e+00, 1.07100e+00, -2.47000e-01, 1.72300e-02], + [ 7.11000e-02, 6.46100e-01, -6.86000e-02, -2.98500e-02], + [-2.18600e-01, 2.88500e-01, 8.83500e-03, -1.61200e-02], + [-1.81600e-01, 1.13500e-01, 1.99800e-02, -9.37800e-03], + [-9.72200e-02, 2.15200e-02, 1.89000e-02, -6.16000e-03]]) +# Reaction index: Chemkin #971; RMG #8961 +# PDep reaction: PDepNetwork #42 +# Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); + +# Reaction 971 +chebyshev_reaction('O2(16) + 2BF_radical_1(4) (+ M) <=> hydroperoxyl(17) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.15500e+00, -1.54700e+00, -1.07300e-01, -1.74100e-03], + [ 2.38100e+00, 7.23600e-01, -1.46800e-01, -1.45500e-02], + [ 1.10500e-01, 3.53700e-01, -2.44900e-02, -2.62400e-02], + [-1.59500e-01, 8.25600e-02, 3.93300e-02, -1.85400e-02], + [-1.43600e-02, -3.67500e-03, 3.35100e-02, -3.30300e-03], + [ 4.73500e-02, 5.20300e-03, 1.02700e-02, 3.28600e-03]]) +# Reaction index: Chemkin #972; RMG #8971 +# PDep reaction: PDepNetwork #43 +# Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); + +# Reaction 972 +chebyshev_reaction('O2(16) + 2BF_radical_2(6) (+ M) <=> hydroperoxyl(17) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.98800e+00, -1.39400e+00, -8.81500e-02, -4.75400e-03], + [ 2.11500e+00, 9.34400e-01, -9.67700e-02, -1.84800e-02], + [-4.39400e-02, 3.94100e-01, 2.98900e-02, -2.09900e-02], + [-2.01800e-01, 3.26500e-02, 6.81500e-02, -3.84700e-03], + [-1.67700e-02, -5.09200e-02, 3.33400e-02, 1.03200e-02], + [ 4.60200e-02, -1.47500e-02, 1.02500e-03, 8.82100e-03]]) +# Reaction index: Chemkin #973; RMG #49686 +# PDep reaction: PDepNetwork #512 +# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1397), 2BF_peroxyl_1(5); + +# Reaction 973 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1397) (+ M) <=> 2BF_peroxyl_1(5) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.41400e+00, 2.89500e-01, -7.36800e-02, -2.23400e-04], + [ 2.93600e+00, 5.13600e-01, -1.22900e-01, -4.22600e-03], + [-1.85700e-02, 3.56000e-01, -6.70100e-02, -1.13800e-02], + [-1.06000e-01, 1.88900e-01, -1.44700e-02, -1.45000e-02], + [-6.49300e-02, 7.43100e-02, 1.24000e-02, -1.12100e-02], + [-3.06500e-02, 2.18500e-02, 1.56700e-02, -5.22800e-03]]) +# Reaction index: Chemkin #974; RMG #49676 +# PDep reaction: PDepNetwork #511 +# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1397), 2BF_peroxyl_2(7); + +# Reaction 974 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1397) (+ M) <=> 2BF_peroxyl_2(7) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.47500e+00, 4.01400e-01, -6.04900e-02, -4.74300e-03], + [ 2.78600e+00, 7.01600e-01, -9.34800e-02, -1.14400e-02], + [-2.39900e-01, 4.61600e-01, -3.33600e-02, -1.37100e-02], + [-2.10900e-01, 2.15400e-01, 1.61300e-02, -1.10000e-02], + [-1.05100e-01, 5.75700e-02, 3.19800e-02, -3.99300e-03], + [-4.11700e-02, -3.59800e-03, 2.31800e-02, 1.94000e-03]]) +# Reaction index: Chemkin #975; RMG #13932 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1397); + +# Reaction 975 +chebyshev_reaction('C8H11O(1442) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.77900e+00, 5.00900e-01, 4.06100e-02, 2.33200e-02], + [ 1.15900e+01, 3.78000e-01, -1.53800e-01, 6.75600e-03], + [-5.68200e-02, 2.79800e-01, -9.98200e-02, -7.31600e-03], + [-1.87000e-01, 1.86300e-01, -3.49000e-02, -1.28300e-02], + [-1.53300e-01, 1.06200e-01, 3.57400e-03, -1.80300e-02], + [-7.31600e-02, 4.04200e-02, 1.69000e-02, -1.39500e-02]]) +# Reaction index: Chemkin #976; RMG #14157 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1397); + +# Reaction 976 +chebyshev_reaction('C8H11O(1433) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.79500e+00, 1.05200e-01, -1.77400e-01, -4.23100e-02], + [ 1.05100e+01, 5.43100e-01, -8.76100e-02, 1.69700e-02], + [-1.42800e-01, 3.87800e-01, -5.24700e-02, -1.09500e-03], + [-1.33900e-01, 2.44900e-01, -4.32900e-03, -9.01300e-03], + [-9.07300e-02, 1.01000e-01, 9.93800e-03, -1.43600e-02], + [-5.08600e-02, 1.89600e-02, 1.40400e-02, -1.15000e-02]]) +# Reaction index: Chemkin #977; RMG #15468 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C8H10O(1397); C3H6(177), H_rad(19); + +# Reaction 977 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.64300e+00, -6.00200e-01, -2.18500e-01, -1.96200e-02], + [ 9.86900e+00, 5.92500e-01, 1.57600e-01, -2.67400e-02], + [ 2.13800e-01, -5.84200e-03, 5.10700e-02, 3.37200e-02], + [ 6.02300e-02, -4.23300e-03, 1.15800e-04, 7.99200e-03], + [ 2.65300e-02, 1.57900e-02, 3.79800e-03, -8.98700e-04], + [ 1.39400e-03, -2.26400e-03, 1.23900e-03, 1.17500e-03]]) +# Reaction index: Chemkin #978; RMG #49677 +# PDep reaction: PDepNetwork #511 +# Flux pairs: C8H10O(1397), C8H10O(1422); hydroperoxyl(17), hydroperoxyl(17); + +# Reaction 978 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1397) (+ M) <=> hydroperoxyl(17) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.24300e-01, -1.40300e+00, -8.16400e-02, -5.51400e-03], + [ 6.98600e+00, 9.36600e-01, -9.34500e-02, -1.73600e-02], + [ 1.29600e-01, 4.15400e-01, 2.46800e-02, -1.90000e-02], + [-1.80700e-01, 4.35500e-02, 6.71100e-02, -4.10500e-03], + [-4.51200e-03, -5.67900e-02, 3.65300e-02, 9.65800e-03], + [ 5.65500e-02, -2.35300e-02, 2.46000e-03, 9.27200e-03]]) +# Reaction index: Chemkin #979; RMG #36184 +# PDep reaction: PDepNetwork #381 +# Flux pairs: C8H10O(1374), C8H10O(1397); hydroperoxyl(17), hydroperoxyl(17); + +# Reaction 979 +chebyshev_reaction('hydroperoxyl(17) + C8H10O(1374) (+ M) <=> hydroperoxyl(17) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.45800e+00, -1.55700e+00, -9.95600e-02, -3.29700e-03], + [ 6.22600e+00, 7.23200e-01, -1.41900e-01, -1.45600e-02], + [ 3.74000e-01, 3.79000e-01, -3.11600e-02, -2.41100e-02], + [-1.24500e-01, 1.02900e-01, 3.56800e-02, -1.85900e-02], + [-9.25200e-04, -2.67600e-03, 3.68700e-02, -4.67900e-03], + [ 5.77900e-02, -2.67000e-03, 1.42000e-02, 3.15000e-03]]) +# Reaction index: Chemkin #980; RMG #36863 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(1397); + +# Reaction 980 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.61300e+01, 1.78700e+00, -4.83600e-01, 3.13700e-02], + [ 2.46100e+01, 8.72000e-01, 6.51000e-02, -8.00900e-02], + [-5.76500e-01, 2.56300e-01, 6.60700e-02, -4.04600e-03], + [-3.53600e-01, 1.21400e-01, 1.77200e-02, 4.70100e-03], + [-2.55300e-01, 9.85200e-02, 4.50800e-03, -3.35900e-03], + [-1.65100e-01, 5.03500e-02, 8.55900e-03, -2.52100e-03]]) +# Reaction index: Chemkin #981; RMG #44907 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(8037); + +# Reaction 981 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8037) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.77000e+01, 1.63200e+00, -5.47900e-01, 8.54200e-03], + [ 2.48000e+01, 8.27100e-01, 7.78300e-02, -6.08700e-02], + [-6.65200e-01, 1.99700e-01, 5.03400e-02, -5.25200e-03], + [-4.93300e-01, 1.17800e-01, 2.11200e-02, 7.39300e-03], + [-3.04600e-01, 1.08600e-01, 8.64100e-03, -1.53400e-03], + [-1.54600e-01, 5.77100e-02, 8.11500e-03, -3.34900e-03]]) +# Reaction index: Chemkin #982; RMG #45169 +# PDep reaction: PDepNetwork #492 +# Flux pairs: C8H10O(8037), C8H10O(1397); + +# Reaction 982 +chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.01600e+00, 8.60000e-01, -1.68000e-01, 5.98900e-04], + [ 2.72900e+00, 1.00000e+00, -7.49900e-02, -4.40900e-02], + [-3.88800e-01, 3.00700e-01, 5.72100e-02, -1.59700e-02], + [-2.02100e-01, 8.88200e-02, 3.00600e-02, 9.10700e-03], + [-1.39000e-01, 6.18500e-02, 2.25800e-03, 7.03700e-03], + [-9.21100e-02, 4.07000e-02, -2.71000e-03, 2.29300e-03]]) +# Reaction index: Chemkin #983; RMG #45932 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 983 +reaction('2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1)', [4.210600e+14, -0.55, 0.0]) +# Reaction index: Chemkin #984; RMG #45933 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 984 +reaction('2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #985; RMG #45938 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 985 +reaction('2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #986; RMG #45943 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 986 +reaction('2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.163]) +# Reaction index: Chemkin #987; RMG #45944 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 987 +reaction('2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.107]) +# Reaction index: Chemkin #988; RMG #45949 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 988 +reaction('2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #989; RMG #45950 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 989 +reaction('2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #990; RMG #45955 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 990 +reaction('2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #991; RMG #45956 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 991 +reaction('2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #992; RMG #45961 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 992 +reaction('2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #993; RMG #45962 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 993 +reaction('2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #994; RMG #45967 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 994 +reaction('2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #995; RMG #45968 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 995 +reaction('2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #996; RMG #26002 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); + +# Reaction 996 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.32000e+01, 3.43800e-01, -6.43600e-02, 2.05200e-03], + [-9.53000e-01, 5.73200e-01, -9.18500e-02, -2.54300e-03], + [-4.64700e-01, 3.32800e-01, -2.56400e-02, -9.49300e-03], + [-2.20400e-01, 1.27000e-01, 1.36700e-02, -7.09200e-03], + [-9.04700e-02, 2.40400e-02, 1.73200e-02, -7.32000e-04], + [-3.68500e-02, -1.86500e-03, 7.12100e-03, 2.29800e-03]], + options='duplicate') +# Reaction index: Chemkin #997; RMG #38314 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(3457); + +# Reaction 997 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.60400e+00, 7.42300e-01, -1.20700e-01, 1.18800e-02], + [ 3.47400e+00, 1.07400e+00, -1.22900e-01, -1.46100e-02], + [-6.52200e-01, 4.74200e-01, 3.00400e-02, -1.70400e-02], + [-5.43000e-01, 1.03800e-01, 5.01500e-02, -2.02800e-03], + [-2.84100e-01, -4.97900e-03, 2.02800e-02, 6.12800e-03], + [-1.11300e-01, -7.37600e-03, -3.80500e-04, 2.76000e-03]]) +# Reaction index: Chemkin #998; RMG #38373 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(3457); + +# Reaction 998 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.04100e+00, 5.48800e-01, -9.20800e-02, 1.45500e-02], + [ 7.54200e+00, 8.15100e-01, -1.22000e-01, -7.03100e-03], + [-2.69400e-01, 4.14400e-01, 5.58900e-03, -1.13100e-02], + [-4.41400e-01, 1.14900e-01, 3.99000e-02, -5.05600e-03], + [-3.42100e-01, 1.38300e-03, 2.56300e-02, 3.30800e-03], + [-1.68900e-01, -1.19300e-02, 6.10700e-03, 3.76100e-03]]) +# Reaction index: Chemkin #999; RMG #38432 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(3457); + +# Reaction 999 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.84600e-01, 5.62900e-01, -8.65200e-02, 1.78400e-02], + [ 7.24700e+00, 8.07600e-01, -1.31600e-01, -1.20200e-02], + [-2.52600e-01, 4.20600e-01, 9.28400e-03, -9.95100e-03], + [-4.62600e-01, 1.14600e-01, 4.04700e-02, -4.81500e-03], + [-3.46900e-01, 5.16900e-04, 2.51900e-02, 3.19200e-03], + [-1.63300e-01, -1.19300e-02, 5.90300e-03, 3.73300e-03]]) +# Reaction index: Chemkin #1000; RMG #46221 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(3458); + +# Reaction 1000 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.86300e+00, 4.13400e-01, -9.71700e-02, 5.94900e-03], + [ 1.29700e+01, 6.64400e-01, -1.29700e-01, -4.95100e-03], + [-4.25500e-01, 3.72600e-01, -3.69500e-02, -1.68600e-02], + [-2.58700e-01, 1.46200e-01, 1.10200e-02, -1.18500e-02], + [-1.10700e-01, 3.67900e-02, 1.63900e-02, -2.50300e-03], + [-3.84800e-02, 5.91300e-03, 7.19800e-03, 1.86100e-03]]) +# Reaction index: Chemkin #1001; RMG #40362 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(3457); + +# Reaction 1001 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.89500e+00, -2.91900e-02, -3.34900e-01, -2.59900e-02], + [ 8.02400e+00, 1.14200e+00, -2.59600e-02, -1.95200e-02], + [-3.56000e-01, 3.44900e-01, -3.29100e-03, 2.25100e-03], + [-4.61300e-01, 7.82300e-02, 2.51500e-02, -4.15500e-03], + [-3.26000e-01, 2.31200e-02, 3.11300e-02, 1.91700e-03], + [-1.65500e-01, 1.36000e-02, 1.58500e-02, 4.20200e-03]]) +# Reaction index: Chemkin #1002; RMG #46342 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(4569); + +# Reaction 1002 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.68200e+00, -1.07700e+00, -1.12500e-01, 2.63000e-02], + [ 1.47100e+01, 1.33000e+00, -1.29400e-01, -7.90200e-03], + [-3.18900e-01, 5.43700e-01, -2.94000e-02, -4.62400e-02], + [-4.63400e-01, 8.07300e-02, -1.88900e-02, -3.75000e-02], + [-2.35900e-01, -6.21700e-03, 2.72300e-04, -4.28100e-03], + [-5.91700e-02, 3.74600e-02, 2.89200e-02, 1.70300e-02]]) +# Reaction index: Chemkin #1003; RMG #43485 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); + +# Reaction 1003 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.32200e+01, 3.46700e-01, -6.68100e-02, 7.58900e-04], + [-9.23200e-01, 5.78900e-01, -9.65400e-02, -4.97000e-03], + [-4.38400e-01, 3.37800e-01, -2.95900e-02, -1.15600e-02], + [-1.98800e-01, 1.30800e-01, 1.08300e-02, -8.69600e-03], + [-7.40400e-02, 2.65300e-02, 1.55700e-02, -1.83400e-03], + [-2.53400e-02, -4.12000e-04, 6.14600e-03, 1.66100e-03]], + options='duplicate') +# Reaction index: Chemkin #1004; RMG #46764 +# PDep reaction: PDepNetwork #491 +# Flux pairs: C8H10O(1397), C8H10O(1422); + +# Reaction 1004 +chebyshev_reaction('C8H10O(1397) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54600e+01, 1.38500e+00, -3.32600e-01, 4.68400e-02], + [ 2.29600e+01, 1.21900e+00, -1.34600e-02, -6.47000e-02], + [-1.04900e+00, 3.70900e-01, 9.29800e-02, -2.17500e-02], + [-5.00800e-01, 4.86800e-02, 4.43300e-02, 2.51000e-03], + [-2.18900e-01, 1.14700e-02, -2.81700e-03, 2.59600e-04], + [-1.02900e-01, 2.78700e-02, -9.90500e-03, -3.56000e-03]]) +# Reaction index: Chemkin #1005; RMG #47741 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(1422); + +# Reaction 1005 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.39000e+00, 2.77200e+00, -1.15600e-01, 1.56300e-02], + [-1.89700e-01, 9.78200e-01, -2.69900e-02, -2.58600e-02], + [-9.02300e-01, 2.89400e-01, 7.89800e-02, -1.69500e-02], + [-3.72600e-01, -3.79900e-02, 4.65300e-02, 8.83900e-03], + [-1.11500e-01, -7.08100e-02, -2.54400e-03, 1.02600e-02], + [-3.63000e-02, -1.59900e-02, -1.39400e-02, 6.60500e-04]]) +# Reaction index: Chemkin #1006; RMG #23822 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(1884); C6H6O(1445), C8H10O(1884); + +# Reaction 1006 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1884) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.32500e+01, 5.82000e-01, -4.35100e-01, -3.97500e-02], + [ 2.22000e+01, 1.38000e+00, 2.65900e-01, -5.15900e-02], + [ 9.83600e-02, 6.67100e-02, 1.63400e-01, 5.87500e-02], + [-1.32100e-01, -1.20100e-01, -3.24000e-02, 1.73600e-02], + [-9.81200e-03, 7.68600e-03, -2.10500e-02, -1.42500e-02], + [-1.30600e-03, 2.32000e-02, 1.03100e-02, 2.44800e-04]]) +# Reaction index: Chemkin #1007; RMG #44918 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(1884); + +# Reaction 1007 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1884) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.13800e+01, 2.29500e+00, -4.50700e-01, -1.13900e-02], + [ 2.72600e+01, 1.19500e+00, 1.57400e-01, -8.01200e-02], + [ 2.23100e-03, 1.62300e-01, 8.96800e-02, 2.83200e-02], + [-2.66500e-01, -3.40000e-03, 2.06800e-02, 1.56200e-02], + [-2.10900e-01, 3.50300e-02, 1.70700e-02, -3.37100e-03], + [-1.44500e-01, 3.06800e-02, 1.63500e-02, -5.15400e-04]]) +# Reaction index: Chemkin #1008; RMG #47740 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(1397); + +# Reaction 1008 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.13000e+00, 2.79900e+00, -2.13900e-01, 2.52700e-02], + [-1.21800e+00, 6.50500e-01, -3.24600e-03, -5.50500e-02], + [-5.56400e-01, 2.26500e-01, 5.34300e-02, -1.41300e-02], + [-3.13000e-01, 7.81500e-02, 3.31500e-02, 4.89400e-03], + [-2.00500e-01, 4.07600e-02, 1.47300e-02, 4.69300e-03], + [-1.21900e-01, 1.48600e-02, 9.85900e-03, 2.32300e-03]]) +# Reaction index: Chemkin #1009; RMG #47786 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(8037); + +# Reaction 1009 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8037) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.57800e+00, 2.64400e+00, -3.00200e-01, -1.05900e-02], + [-1.04800e+00, 6.80900e-01, 3.29200e-02, -3.26600e-02], + [-6.60500e-01, 1.85500e-01, 3.77600e-02, -1.55800e-02], + [-4.66000e-01, 8.75800e-02, 3.77300e-02, 7.07100e-03], + [-2.60200e-01, 5.79800e-02, 2.06200e-02, 6.54400e-03], + [-1.18200e-01, 2.30600e-02, 1.01200e-02, 1.40300e-03]]) +# Reaction index: Chemkin #1010; RMG #47639 +# PDep reaction: PDepNetwork #492 +# Flux pairs: C8H10O(8037), C8H10O(1422); + +# Reaction 1010 +chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44000e+01, 1.34600e+00, -4.38900e-01, 1.25700e-02], + [ 2.16800e+01, 1.22700e+00, 1.69000e-02, -4.19500e-02], + [-1.19100e+00, 3.31300e-01, 7.17200e-02, -2.15300e-02], + [-6.40300e-01, 5.86200e-02, 5.06900e-02, 5.45100e-03], + [-2.67200e-01, 2.70800e-02, 7.94200e-03, 5.18600e-03], + [-9.83000e-02, 3.25100e-02, -6.75500e-03, -8.60400e-04]]) +# Reaction index: Chemkin #1011; RMG #47487 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(1397); C6H6O(1445), C8H10O(1397); + +# Reaction 1011 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.89900e+01, -1.31100e-01, -6.21500e-01, -5.71500e-02], + [ 1.96900e+01, 1.63300e+00, 2.77400e-01, -5.22300e-02], + [-7.69000e-01, 1.87400e-01, 1.57800e-01, 3.41300e-02], + [-4.59900e-01, -2.37300e-02, 2.51000e-02, 1.91100e-02], + [-1.94300e-01, 4.94300e-02, 3.32600e-03, -2.66400e-03], + [-7.30500e-02, 4.92400e-02, 1.05500e-02, -2.21500e-03]]) +# Reaction index: Chemkin #1012; RMG #47488 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(8037); C6H6O(1445), C8H10O(8037); + +# Reaction 1012 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8037) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.06100e+01, -2.72000e-01, -6.80300e-01, -7.78900e-02], + [ 1.98600e+01, 1.61900e+00, 2.72700e-01, -4.46200e-02], + [-8.79100e-01, 1.69100e-01, 1.42800e-01, 2.71700e-02], + [-6.32600e-01, -1.60600e-02, 3.25900e-02, 2.28000e-02], + [-2.69800e-01, 5.86500e-02, 8.19600e-03, 2.21900e-04], + [-7.62700e-02, 5.86300e-02, 1.19200e-02, -2.79700e-03]]) +# Reaction index: Chemkin #1013; RMG #47579 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(1422); + +# Reaction 1013 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.07800e+01, 1.25500e+00, -6.16200e-01, 1.27000e-02], + [ 2.62900e+01, 1.84800e+00, 1.93600e-01, -1.02000e-01], + [-5.26600e-01, 1.46100e-01, 1.18500e-01, 2.82600e-02], + [-3.00100e-01, -5.98700e-02, -1.08700e-02, 1.32900e-02], + [-1.06000e-01, 5.55700e-02, -5.78000e-03, -1.11000e-02], + [-9.02700e-02, 6.66200e-02, 1.77400e-02, -5.44200e-03]]) +# Reaction index: Chemkin #1014; RMG #46323 +# PDep reaction: PDepNetwork #491 +# Flux pairs: C8H10O(1397), C8H10O(8367); + +# Reaction 1014 +chebyshev_reaction('C8H10O(1397) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.96300e+00, -3.24800e-01, -4.08700e-01, -1.10900e-01], + [ 1.58700e+01, 9.47800e-01, 7.46700e-02, 4.01100e-02], + [-5.44800e-01, 2.89700e-01, -7.00900e-02, 8.74300e-03], + [-3.30800e-01, 2.36100e-01, -2.00400e-05, -5.44800e-03], + [-1.84800e-01, 1.46500e-01, 2.99600e-02, 2.25900e-03], + [-1.16100e-01, 5.34500e-02, 1.28300e-02, 1.14000e-03]]) +# Reaction index: Chemkin #1015; RMG #75523 +# PDep reaction: PDepNetwork #510 +# Flux pairs: C8H10O(8231), C8H10O(1397); + +# Reaction 1015 +chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.13500e+00, 1.50100e+00, -3.32200e-01, -1.36400e-01], + [ 1.43700e+01, 6.26700e-01, 1.64000e-01, 1.52500e-02], + [-5.97300e-01, 1.60600e-01, -3.09800e-02, 1.05100e-02], + [-4.07300e-01, 1.76800e-01, 1.05300e-02, 4.86900e-03], + [-2.60700e-01, 1.10000e-01, 3.24800e-02, 7.00400e-03], + [-1.40200e-01, 3.07100e-02, 1.49300e-02, 2.80700e-03]]) +# Reaction index: Chemkin #1016; RMG #48195 +# PDep reaction: PDepNetwork #510 +# Flux pairs: C8H10O(8231), C8H10O(8367); + +# Reaction 1016 +chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.85400e+00, 7.42000e-01, -1.63800e-01, 3.77000e-03], + [ 2.90600e+00, 8.89200e-01, -9.63300e-02, -3.80300e-02], + [-3.02900e-01, 2.64600e-01, 4.99000e-02, -2.05200e-02], + [-1.48600e-01, 5.88500e-02, 3.80900e-02, 6.61300e-03], + [-1.01500e-01, 3.53600e-02, 9.17000e-03, 9.26700e-03], + [-6.90000e-02, 2.37000e-02, 2.13400e-04, 5.43700e-03]]) +# Reaction index: Chemkin #1017; RMG #48398 +# PDep reaction: PDepNetwork #228 +# Flux pairs: C5H5O(1326), C6H7O(1777); R1_44(40), H_rad(19); + +# Reaction 1017 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.91000e-01, -1.47200e+00, -3.28000e-01, -6.08700e-02], + [ 7.03800e+00, 8.63600e-01, -7.56800e-03, -8.08100e-03], + [-1.38400e-01, 1.15100e-01, 4.48800e-02, -5.53100e-03], + [-3.56600e-01, -5.98800e-02, 3.19000e-02, 7.47300e-03], + [-2.16800e-01, -3.52300e-02, 2.85500e-03, 7.83000e-03], + [-8.73700e-02, 4.52500e-03, -3.91000e-03, 1.57900e-03]]) +# Reaction index: Chemkin #1018; RMG #48467 +# PDep reaction: PDepNetwork #58 +# Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); + +# Reaction 1018 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.32400e+00, -2.77600e-02, -1.88400e-02, -1.00700e-02], + [ 1.13200e+01, 2.37700e-02, 1.60900e-02, 8.55400e-03], + [ 3.02100e-01, 5.92900e-03, 3.98000e-03, 2.08200e-03], + [ 6.41700e-02, -3.74300e-03, -2.49300e-03, -1.28200e-03], + [ 1.91300e-03, -2.47600e-03, -1.66300e-03, -8.70900e-04], + [-1.15800e-02, -3.51600e-04, -2.50600e-04, -1.46900e-04]], + options='duplicate') +# Reaction index: Chemkin #1019; RMG #49400 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1397); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1019 +reaction('hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1397)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1020; RMG #49401 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1397); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1020 +reaction('hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1397)', [2.059520e+14, -1.084, 0.0]) +# Reaction index: Chemkin #1021; RMG #42164 +# PDep reaction: PDepNetwork #429 +# Flux pairs: O2(16), C4H3O4(7617); C4H3O2(7266), C4H3O4(7617); + +# Reaction 1021 +chebyshev_reaction('O2(16) + C4H3O2(7266) (+ M) <=> C4H3O4(7617) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.81800e+00, -1.33800e-01, -1.94900e-01, -7.89700e-03], + [-9.97600e-02, 9.28300e-01, 5.19000e-02, 1.22000e-02], + [-1.08000e-01, 1.50200e-01, -3.50200e-02, 4.22900e-03], + [-3.65500e-02, 7.66500e-02, -1.10000e-02, -1.49400e-02], + [-1.98800e-02, 5.23600e-02, 1.66800e-02, -7.51200e-03], + [-2.17100e-02, 2.38400e-02, 1.20100e-02, -2.02700e-05]]) +# Reaction index: Chemkin #1022; RMG #43128 +# PDep reaction: PDepNetwork #447 +# Flux pairs: C4H3O4(7310), C4H3O4(7617); + +# Reaction 1022 +chebyshev_reaction('C4H3O4(7310) (+ M) <=> C4H3O4(7617) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.49400e+00, 9.58500e-01, -3.00500e-03, -3.27700e-02], + [ 3.19700e+00, 1.17800e+00, -5.83400e-03, -1.19800e-02], + [-5.76600e-01, 4.44900e-01, -6.62400e-02, 2.13500e-02], + [-1.18100e-01, 1.40500e-01, -5.94900e-02, 1.48500e-02], + [-6.44200e-03, 3.32700e-02, -1.43700e-02, 6.24500e-03], + [-1.13300e-02, -4.90300e-03, 1.16600e-02, 7.09200e-04]]) +# Reaction index: Chemkin #1023; RMG #20740 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), C8H12O2(3585); + +# Reaction 1023 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.23400e+01, 6.14400e-01, -3.08600e-01, -3.76000e-04], + [ 1.92900e+01, 1.43400e+00, 9.57400e-02, -4.61700e-02], + [-2.20800e-01, 1.65600e-01, 4.17900e-02, 9.11200e-03], + [-2.73300e-01, -4.06200e-03, 1.58000e-03, 1.62100e-02], + [-1.42700e-01, 2.44900e-02, -9.82700e-03, 9.77700e-03], + [-7.49000e-02, 4.57400e-02, -8.85300e-03, 2.87400e-04]]) +# Reaction index: Chemkin #1024; RMG #20887 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), C8H12O2(3585); + +# Reaction 1024 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51000e+01, 1.03700e+00, -3.90800e-01, -3.04900e-02], + [ 1.97800e+01, 1.61300e+00, -4.42700e-02, -3.69000e-02], + [-8.84300e-01, 4.91000e-01, 4.72100e-02, -2.60800e-02], + [-6.54600e-01, 1.14500e-01, 5.30300e-02, 9.22500e-03], + [-3.40900e-01, 2.85200e-02, 2.08800e-02, 9.71200e-03], + [-1.48800e-01, 1.43600e-02, 6.64400e-03, -9.80700e-04]]) +# Reaction index: Chemkin #1025; RMG #20995 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(3585); + +# Reaction 1025 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39500e+01, 1.40400e+00, -2.15100e-01, 2.25700e-02], + [ 1.91300e+01, 1.54200e+00, -1.14400e-01, -6.49000e-02], + [-7.07100e-01, 6.15400e-01, 8.05900e-02, -3.53600e-02], + [-5.61000e-01, 1.55300e-01, 6.58400e-02, 9.23200e-03], + [-2.43100e-01, 2.24600e-02, 1.59300e-02, 8.40900e-03], + [-6.95400e-02, 7.66800e-04, 2.55400e-03, -5.56100e-04]]) +# Reaction index: Chemkin #1026; RMG #22504 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(3585); + +# Reaction 1026 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.74600e+00, 2.53900e+00, -2.92000e-01, -2.04200e-03], + [ 6.26200e+00, 1.33600e+00, 1.27900e-01, -5.15600e-02], + [-5.13900e-01, 8.46500e-02, 7.11200e-02, 5.40800e-03], + [-2.99000e-01, -7.41000e-02, 2.33200e-02, 1.40700e-02], + [-1.13600e-01, -2.74900e-02, 4.44300e-03, 9.34500e-03], + [-4.75800e-02, 1.39800e-02, -1.75400e-03, 1.06700e-03]]) +# Reaction index: Chemkin #1027; RMG #22902 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(3585); + +# Reaction 1027 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.92800e+00, 2.40500e+00, -3.06500e-01, 2.90300e-03], + [ 1.05800e+01, 1.34500e+00, 1.08300e-01, -5.70000e-02], + [-4.82600e-01, 1.44500e-01, 7.33900e-02, 2.18600e-03], + [-3.95500e-01, -4.94600e-02, 2.46300e-02, 1.07700e-02], + [-2.07400e-01, -2.52200e-02, 7.30600e-03, 7.25100e-03], + [-6.83500e-02, 6.09800e-03, 1.71400e-03, 1.77800e-03]]) +# Reaction index: Chemkin #1028; RMG #24070 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), C8H12O2(3585); + +# Reaction 1028 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.25700e+01, 2.75300e+00, -1.64700e-01, 4.73100e-03], + [ 1.88400e+01, 8.21000e-01, -4.97200e-02, -5.28000e-02], + [-4.22600e-01, 2.44300e-01, 4.69100e-02, -1.02200e-02], + [-1.94200e-01, -9.42400e-04, 3.90500e-02, 1.34000e-02], + [-9.96100e-02, -2.79200e-02, 1.62200e-02, 7.62200e-03], + [-8.08400e-02, 3.60100e-03, 5.02600e-03, 1.56300e-04]]) +# Reaction index: Chemkin #1029; RMG #25480 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), C8H12O2(3585); + +# Reaction 1029 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.38700e+01, 1.27000e+00, -3.28500e-01, 3.80100e-02], + [ 1.96700e+01, 1.40000e+00, -1.66100e-01, -5.79000e-02], + [-3.66500e-01, 3.57900e-01, 7.63200e-02, -3.49600e-02], + [-3.13400e-01, -2.26300e-02, 6.50000e-02, 7.38500e-03], + [-1.50600e-01, -1.47500e-02, 8.25300e-03, 1.04600e-02], + [-8.04700e-02, 4.26700e-02, -6.62500e-03, -7.93800e-04]]) +# Reaction index: Chemkin #1030; RMG #9 +# Library reaction: primaryH2O2 +# Flux pairs: O(26), OH_rad(18); H_rad(19), OH_rad(18); + +# Reaction 1030 +three_body_reaction('O(26) + H_rad(19) + M <=> OH_rad(18) + M', [6.750000e+18, -1.0, 0.0], + efficiencies='CO(108):1.9 H2(23):2.5 H2O(27):5.0 O2(16):0.0') +# Reaction index: Chemkin #1031; RMG #10 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), O2(16); H_rad(19), OH_rad(18); O(26), OH_rad(18); + +# Reaction 1031 +reaction('O(26) + O2(16) + H_rad(19) <=> O2(16) + OH_rad(18)', [7.350000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #1032; RMG #15 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), OH_rad(18); H_rad(19), O(26); + +# Reaction 1032 +reaction('O2(16) + H_rad(19) <=> O(26) + OH_rad(18)', [1.040000e+14, 0.0, 15.286]) +# Reaction index: Chemkin #1033; RMG #18 +# Library reaction: primaryH2O2 +# Flux pairs: O(26), O2(16); O(26), O2(16); + +# Reaction 1033 +three_body_reaction('O(26) + O(26) + M <=> O2(16) + M', [1.000000e+17, -1.0, 0.0], + efficiencies='H2O(27):5.0 N2:2.0 O(26):28.8 O2(16):8.0') +# Reaction index: Chemkin #1034; RMG #26 +# Library reaction: primaryH2O2 +# Flux pairs: H2O2(28), hydroperoxyl(17); O(26), OH_rad(18); + +# Reaction 1034 +reaction('O(26) + H2O2(28) <=> OH_rad(18) + hydroperoxyl(17)', [9.550000e+06, 2.0, 3.97]) +# Reaction index: Chemkin #1035; RMG #28 +# Library reaction: primaryH2O2 +# Flux pairs: O(26), OH_rad(18); H2(23), H_rad(19); + +# Reaction 1035 +reaction('O(26) + H2(23) <=> H_rad(19) + OH_rad(18)', [5.080000e+04, 2.67, 6.292]) +# Reaction index: Chemkin #1036; RMG #30 +# Library reaction: primaryH2O2 +# Flux pairs: hydroperoxyl(17), O2(16); O(26), OH_rad(18); + +# Reaction 1036 +reaction('O(26) + hydroperoxyl(17) <=> O2(16) + OH_rad(18)', [2.850000e+10, 1.0, -0.724]) +# Reaction index: Chemkin #1037; RMG #48 +# Library reaction: primaryH2O2 +# Flux pairs: O(26), hydroperoxyl(17); OH_rad(18), hydroperoxyl(17); + +# Reaction 1037 +three_body_reaction('O(26) + OH_rad(18) + M <=> hydroperoxyl(17) + M', [1.000000e+15, 0.0, 0.0]) +# Reaction index: Chemkin #1038; RMG #160 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C2H4(103), CH3CO(104); O(26), H_rad(19); + +# Reaction 1038 +reaction('O(26) + C2H4(103) <=> H_rad(19) + CH3CO(104)', [8.658438e+12, -0.484, 1.958]) +# Reaction index: Chemkin #1039; RMG #161 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C2H4(103), CH2CHO(73); O(26), H_rad(19); + +# Reaction 1039 +reaction('O(26) + C2H4(103) <=> H_rad(19) + CH2CHO(73)', [9.150846e+09, 0.948, 1.724]) +# Reaction index: Chemkin #1040; RMG #164 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C2H4(103), CH2CO(107); O(26), H2(23); + +# Reaction 1040 +reaction('O(26) + C2H4(103) <=> H2(23) + CH2CO(107)', [1.124019e+17, -1.831, 3.18]) +# Reaction index: Chemkin #1041; RMG #165 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C2H4(103), CO(108); O(26), P1_44(41); + +# Reaction 1041 +reaction('O(26) + C2H4(103) <=> CO(108) + P1_44(41)', [1.000000e+07, 0.0, 0.0]) +# Reaction index: Chemkin #1042; RMG #245 +# Library reaction: CurranPentane +# Flux pairs: P1_44(41), R1_44(40); O(26), OH_rad(18); + +# Reaction 1042 +reaction('O(26) + P1_44(41) <=> OH_rad(18) + R1_44(40)', [1.020000e+09, 1.5, 8.6]) +# Reaction index: Chemkin #1043; RMG #262 +# Library reaction: CurranPentane +# Flux pairs: R1_44(40), CH2O(86); O(26), H_rad(19); + +# Reaction 1043 +reaction('O(26) + R1_44(40) <=> H_rad(19) + CH2O(86)', [5.540000e+13, 0.05, -0.136]) +# Reaction index: Chemkin #1044; RMG #373 +# Library reaction: CurranPentane +# Flux pairs: CH3CO(104), CH2CO(107); O(26), OH_rad(18); + +# Reaction 1044 +reaction('O(26) + CH3CO(104) <=> OH_rad(18) + CH2CO(107)', [2.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1045; RMG #744 +# Library reaction: CurranPentane +# Flux pairs: C3H6(177), CH2CO(107); O(26), H_rad(19); O(26), R1_44(40); + +# Reaction 1045 +reaction('O(26) + C3H6(177) => H_rad(19) + R1_44(40) + CH2CO(107)', [3.050000e+06, 1.88, 0.183]) +# Reaction index: Chemkin #1046; RMG #3235 +# Library reaction: FFCM1(-) +# Flux pairs: R1_44(40), CO(108); O(26), H_rad(19); O(26), H2(23); + +# Reaction 1046 +reaction('O(26) + R1_44(40) <=> H_rad(19) + H2(23) + CO(108)', [2.384000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1047; RMG #3263 +# Library reaction: FFCM1(-) +# Flux pairs: CH2CO(107), CH2O(86); O(26), CO(108); + +# Reaction 1047 +reaction('O(26) + CH2CO(107) <=> CO(108) + CH2O(86)', [3.610000e+11, 0.0, 1.351]) +# Reaction index: Chemkin #1048; RMG #3283 +# Library reaction: FFCM1(-) +# Flux pairs: C2H5(127), CH2O(86); O(26), R1_44(40); + +# Reaction 1048 +reaction('O(26) + C2H5(127) <=> CH2O(86) + R1_44(40)', [4.420000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1049; RMG #3284 +# Library reaction: FFCM1(-) +# Flux pairs: C2H5(127), C2H4(103); O(26), OH_rad(18); + +# Reaction 1049 +reaction('O(26) + C2H5(127) <=> OH_rad(18) + C2H4(103)', [2.940000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1050; RMG #3296 +# Library reaction: NOx2018 +# Flux pairs: CH2O(86), CO(108); O(26), H_rad(19); O(26), OH_rad(18); + +# Reaction 1050 +reaction('O(26) + CH2O(86) <=> H_rad(19) + OH_rad(18) + CO(108)', [2.500000e+21, -1.903, 22.674]) +# Reaction index: Chemkin #1051; RMG #3337 +# Library reaction: NOx2018 +# Flux pairs: C2H4(103), CO(108); O(26), H_rad(19); O(26), R1_44(40); + +# Reaction 1051 +reaction('O(26) + C2H4(103) <=> H_rad(19) + CO(108) + R1_44(40)', [3.500000e+27, -4.19, 22.819]) +# Reaction index: Chemkin #1052; RMG #3345 +# Library reaction: NOx2018 + +# Reaction 1052 +pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73)', + [(0.01, 'atm'), 5.500000e+00, 1.19, 12.88], + [(0.1, 'atm'), 1.100000e+08, 0.77, 13.6], + [(0.316, 'atm'), 1.200000e+07, 1.09, 13.05], + [(1.0, 'atm'), 3.000000e+07, 0.98, 13.31], + [(3.16, 'atm'), 2.000000e+74, -16.33, 109.2], + [(10.0, 'atm'), 7.500000e+14, -1.17, 18.35], + [(31.6, 'atm'), 8.600000e+18, -2.27, 22.23], + [(100.0, 'atm'), 5.800000e+18, -2.09, 24.35], + options='duplicate') +# Reaction index: Chemkin #1053; RMG #3345 +# Library reaction: NOx2018 + +# Reaction 1053 +pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73)', + [(0.01, 'atm'), 2.900000e-04, 4.16, 7.736], + [(0.1, 'atm'), 6.100000e+03, 3.81, 8.394], + [(0.316, 'atm'), 5.400000e-04, 4.09, 8.044], + [(1.0, 'atm'), 2.500000e-04, 4.19, 8.203], + [(3.16, 'atm'), 6.600000e+04, 1.85, 12.36], + [(10.0, 'atm'), 2.900000e-01, 3.38, 10.59], + [(31.6, 'atm'), 2.000000e+00, 3.17, 11.74], + [(100.0, 'atm'), 1.100000e-01, 3.52, 11.98], + options='duplicate') +# Reaction index: Chemkin #1054; RMG #3427 +# Library reaction: NOx2018 +# Flux pairs: CH2CHO(73), CH2O(86); O(26), H_rad(19); O(26), CO(108); + +# Reaction 1054 +reaction('O(26) + CH2CHO(73) <=> H_rad(19) + CO(108) + CH2O(86)', [3.000000e+23, -2.473, 19.927]) +# Reaction index: Chemkin #1055; RMG #4281 +# Library reaction: JetSurF2.0 +# Flux pairs: CH2CHO(73), CH2CO(107); O(26), OH_rad(18); + +# Reaction 1055 +reaction('O(26) + CH2CHO(73) <=> OH_rad(18) + CH2CO(107)', [2.000000e+13, 0.0, 4.0]) +# Reaction index: Chemkin #1056; RMG #4316 +# Library reaction: JetSurF2.0 +# Flux pairs: NC3H7(175), C2H5(127); O(26), CH2O(86); + +# Reaction 1056 +reaction('O(26) + NC3H7(175) <=> CH2O(86) + C2H5(127)', [9.600000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1057; RMG #4347 +# Library reaction: JetSurF2.0 +# Flux pairs: PC4H9(264), NC3H7(175); O(26), CH2O(86); + +# Reaction 1057 +reaction('O(26) + PC4H9(264) <=> CH2O(86) + NC3H7(175)', [9.600000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1058; RMG #4457 +# Library reaction: JetSurF2.0 +# Flux pairs: c-C4H5(852), CH2CHO(73); O(26), hcch(101); + +# Reaction 1058 +reaction('O(26) + c-C4H5(852) <=> hcch(101) + CH2CHO(73)', [1.000000e+14, 0.0, 0.0]) +# Reaction index: Chemkin #1059; RMG #9427 +# PDep reaction: PDepNetwork #81 +# Flux pairs: NC3H7O2(178), O(26); NC3H7O2(178), NC3H7O(261); + +# Reaction 1059 +chebyshev_reaction('NC3H7O2(178) (+ M) <=> O(26) + NC3H7O(261) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.22800e+01, 4.91700e-01, -1.40200e-01, 1.66300e-02], + [ 1.92200e+01, 6.76500e-01, -1.28800e-01, -2.00200e-02], + [-2.41500e-01, 3.05800e-01, -2.69900e-03, -3.30900e-02], + [-9.54000e-02, 7.41200e-02, 3.62400e-02, -1.53000e-02], + [-1.47300e-02, -1.48900e-02, 2.54900e-02, 1.76800e-03], + [ 9.91700e-03, -2.58200e-02, 7.02500e-03, 6.75300e-03]]) +# Reaction index: Chemkin #1060; RMG #16953 +# Template reaction: Disproportionation +# Flux pairs: O(26), OH_rad(18); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O + +# Reaction 1060 +reaction('O(26) + PB8(20) <=> OH_rad(18) + 2BF(1)', [2.750170e+24, -3.93, 0.548]) +# Reaction index: Chemkin #1061; RMG #16954 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); O(26), OH_rad(18); +# Estimated from node Root_Ext-1R!H-R_4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1061 +reaction('O(26) + PB9(21) <=> OH_rad(18) + 2BF(1)', [5.500340e+24, -3.93, 0.0]) +# Reaction index: Chemkin #1062; RMG #16955 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); O(26), OH_rad(18); +# Estimated from node Root_Ext-1R!H-R_4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1062 +reaction('O(26) + PB10(22) <=> OH_rad(18) + 2BF(1)', [5.500340e+24, -3.93, 0.0]) +# Reaction index: Chemkin #1063; RMG #16956 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); O(26), OH_rad(18); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1063 +reaction('O(26) + C8H13O(1335) <=> OH_rad(18) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1064; RMG #16995 +# PDep reaction: PDepNetwork #179 +# Flux pairs: NC3H7O(261), O(26); NC3H7O(261), NC3H7(175); + +# Reaction 1064 +chebyshev_reaction('NC3H7O(261) (+ M) <=> O(26) + NC3H7(175) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.58400e+01, 1.84700e+00, -9.54500e-02, -4.29400e-02], + [ 2.83400e+01, 1.15500e-01, 6.73700e-02, 2.55000e-02], + [ 4.68700e-02, -1.86800e-02, -9.04300e-03, -1.52500e-03], + [ 6.79900e-02, -1.30500e-02, -8.34100e-03, -3.84500e-03], + [ 1.29500e-02, 9.30400e-04, 2.54300e-04, -2.24000e-04], + [-1.90800e-02, 4.09600e-03, 2.61000e-03, 1.20600e-03]]) +# Reaction index: Chemkin #1065; RMG #17260 +# PDep reaction: PDepNetwork #190 +# Flux pairs: CHCHO(145), O(26); CHCHO(145), hcch(101); + +# Reaction 1065 +chebyshev_reaction('CHCHO(145) (+ M) <=> O(26) + hcch(101) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.30700e+01, 1.94200e+00, -3.87300e-02, -2.02100e-02], + [ 2.46800e+01, 2.22500e-02, 1.46500e-02, 7.35500e-03], + [-1.11600e-02, 5.40900e-03, 3.67500e-03, 1.96700e-03], + [-3.20800e-02, 9.90500e-04, 7.04800e-04, 4.11200e-04], + [-4.50800e-02, 1.35100e-03, 8.98500e-04, 4.61500e-04], + [-3.84100e-02, 1.56900e-03, 1.03400e-03, 5.20600e-04]]) +# Reaction index: Chemkin #1066; RMG #17555 +# PDep reaction: PDepNetwork #201 +# Flux pairs: CH2CO(107), O(26); CH2CO(107), hcch(101); + +# Reaction 1066 +chebyshev_reaction('CH2CO(107) (+ M) <=> O(26) + hcch(101) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.30700e+01, 1.93700e+00, -4.25500e-02, -2.23000e-02], + [ 3.99700e+01, 2.33100e-02, 1.54500e-02, 7.86000e-03], + [-2.52100e-01, 4.84700e-03, 3.30500e-03, 1.78100e-03], + [-1.20500e-01, 7.97300e-04, 5.74500e-04, 3.42300e-04], + [-5.27000e-02, 1.35800e-03, 8.99900e-04, 4.58400e-04], + [-2.10200e-02, 1.66800e-03, 1.09500e-03, 5.47100e-04]]) +# Reaction index: Chemkin #1067; RMG #38627 +# PDep reaction: PDepNetwork #396 +# Flux pairs: C2H2O(2693), O(26); C2H2O(2693), hcch(101); + +# Reaction 1067 +chebyshev_reaction('C2H2O(2693) (+ M) <=> O(26) + hcch(101) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.26000e+01, 1.94400e+00, -3.77200e-02, -1.97000e-02], + [ 1.62600e+01, 2.40400e-02, 1.58500e-02, 7.97700e-03], + [-1.81700e-01, 6.03600e-03, 4.09700e-03, 2.18900e-03], + [-6.83100e-02, 1.08300e-03, 7.69000e-04, 4.46800e-04], + [-2.52000e-02, 1.25900e-03, 8.40100e-04, 4.34100e-04], + [-9.27100e-03, 1.42500e-03, 9.41700e-04, 4.76900e-04]]) +# Reaction index: Chemkin #1068; RMG #50049 +# Template reaction: H_Abstraction +# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_2(6); +# Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1068 +reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_2(6)', [1.109346e+03, 3.19, 14.117]) +# Reaction index: Chemkin #1069; RMG #50050 +# Template reaction: H_Abstraction +# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_1(4); +# Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1069 +reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_1(4)', [1.109346e+03, 3.19, 14.117]) +# Reaction index: Chemkin #1070; RMG #50051 +# Template reaction: H_Abstraction +# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_3(8); +# Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1070 +reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_3(8)', [2.772402e+00, 3.692, 3.42]) +# Reaction index: Chemkin #1071; RMG #50052 +# Template reaction: H_Abstraction +# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_0(2); +# Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 1071 +reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_0(2)', [9.700000e+02, 3.23, 4.66]) +# Reaction index: Chemkin #1072; RMG #50053 +# Template reaction: H_Abstraction +# Flux pairs: OH_rad(18), O(26); C8H11O(10), 2BF(1); +# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1072 +reaction('OH_rad(18) + C8H11O(10) <=> O(26) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) +# Reaction index: Chemkin #1073; RMG #50054 +# Template reaction: H_Abstraction +# Flux pairs: OH_rad(18), O(26); C8H11O(12), 2BF(1); +# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1073 +reaction('OH_rad(18) + C8H11O(12) <=> O(26) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) +# Reaction index: Chemkin #1074; RMG #50055 +# Template reaction: H_Abstraction +# Flux pairs: OH_rad(18), O(26); C8H11O(14), 2BF(1); +# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1074 +reaction('OH_rad(18) + C8H11O(14) <=> O(26) + 2BF(1)', [5.827083e-02, 4.049, 4.397]) +# Reaction index: Chemkin #1075; RMG #50201 +# PDep reaction: PDepNetwork #520 +# Flux pairs: 2BF(1), C8H12O(1300); O(26), O(26); + +# Reaction 1075 +chebyshev_reaction('O(26) + 2BF(1) (+ M) <=> O(26) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.53400e+01, -8.52100e-06, -5.94500e-06, -3.35600e-06], + [ 2.66200e+01, 5.70100e-06, 3.97800e-06, 2.24600e-06], + [ 5.46900e-01, -1.56300e-07, -1.09100e-07, -6.15800e-08], + [ 7.05800e-02, 1.81700e-08, 1.26800e-08, 7.15700e-09], + [-6.95300e-03, 1.75900e-08, 1.22700e-08, 6.92900e-09], + [-6.05700e-03, 3.41400e-09, 2.38200e-09, 1.34500e-09]]) +# Reaction index: Chemkin #1076; RMG #41692 +# PDep reaction: PDepNetwork #229 +# Flux pairs: R1_44(40), C6H8O(7508); C5H5O(1326), C6H8O(7508); + +# Reaction 1076 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.68800e+00, 8.94700e-01, -1.50700e-01, 1.01300e-02], + [ 4.04400e+00, 9.38800e-01, -5.58800e-03, -4.30800e-02], + [ 1.09900e-01, 1.73800e-01, 8.62000e-02, -1.09000e-02], + [-6.83600e-02, -6.23800e-02, 2.93300e-02, 1.32900e-02], + [-2.61000e-02, -4.74700e-02, -8.99200e-03, 8.17600e-03], + [-4.17700e-03, -5.09000e-03, -9.07700e-03, -1.34900e-04]]) +# Reaction index: Chemkin #1077; RMG #46008 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(7508); + +# Reaction 1077 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.86400e+00, 2.16300e+00, -3.26700e-01, 1.50400e-02], + [ 9.01000e+00, 1.55800e+00, 1.30800e-01, -5.98400e-02], + [-9.31500e-01, 2.17300e-01, 7.40900e-02, -1.36500e-02], + [-5.30300e-01, -1.46600e-01, -1.20500e-02, 2.00600e-03], + [-1.72000e-01, -7.28500e-02, -1.07700e-02, 6.55600e-03], + [-2.49700e-02, 1.29600e-02, 6.92200e-03, 5.04300e-03]]) +# Reaction index: Chemkin #1078; RMG #46039 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(7508); + +# Reaction 1078 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.26400e+01, 1.99700e+00, -3.50400e-01, 1.46200e-02], + [ 1.34900e+01, 1.46500e+00, 8.87700e-02, -6.14100e-02], + [-5.89900e-01, 3.01300e-01, 8.42100e-02, -1.16300e-02], + [-5.08200e-01, -7.08500e-02, 9.00800e-03, 2.20300e-03], + [-2.60900e-01, -5.92300e-02, -8.03900e-03, 3.99100e-03], + [-8.00700e-02, 3.82900e-03, 2.66900e-03, 3.53200e-03]]) +# Reaction index: Chemkin #1079; RMG #46070 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(7508); + +# Reaction 1079 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.23600e+01, 2.00100e+00, -3.50000e-01, 1.46200e-02], + [ 1.31900e+01, 1.46700e+00, 8.96400e-02, -6.14100e-02], + [-5.76300e-01, 2.99700e-01, 8.40800e-02, -1.16900e-02], + [-5.27500e-01, -7.24800e-02, 8.55700e-03, 2.15400e-03], + [-2.64300e-01, -5.96100e-02, -8.12600e-03, 4.02500e-03], + [-7.42300e-02, 3.98500e-03, 2.78900e-03, 3.58700e-03]]) +# Reaction index: Chemkin #1080; RMG #46101 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), C6H8O(7508); + +# Reaction 1080 +chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.23300e+01, 1.84900e+00, -3.66500e-01, 1.58000e-02], + [ 2.24800e+01, 1.35100e+00, 5.40800e-02, -6.11200e-02], + [-9.13000e-01, 3.36600e-01, 8.42200e-02, -9.03500e-03], + [-4.81400e-01, -1.93000e-02, 2.39000e-02, 5.29500e-03], + [-1.33400e-01, -4.34700e-02, -3.83500e-03, 3.89200e-03], + [-3.31000e-03, 4.06500e-04, -1.75900e-03, 1.38100e-03]]) +# Reaction index: Chemkin #1081; RMG #46132 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(7508); + +# Reaction 1081 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.32300e+01, 1.86100e+00, -4.28200e-01, -1.77100e-02], + [ 1.37600e+01, 1.46100e+00, 9.61600e-02, -5.10900e-02], + [-6.62400e-01, 2.51500e-01, 5.59500e-02, -2.18700e-02], + [-5.25800e-01, -8.28900e-02, 7.45000e-04, -2.38700e-03], + [-2.61500e-01, -4.41100e-02, -1.74600e-04, 6.24800e-03], + [-8.90800e-02, 2.11500e-02, 1.16000e-02, 6.30300e-03]]) +# Reaction index: Chemkin #1082; RMG #46163 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C6H8O(4569), C6H8O(7508); + +# Reaction 1082 +chebyshev_reaction('C6H8O(4569) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.85100e+01, 1.16100e+00, -7.12500e-02, 8.86400e-02], + [ 2.68600e+01, 1.92800e+00, -4.42600e-02, -1.23700e-01], + [-1.59200e+00, -3.21000e-01, -2.46700e-01, 6.91800e-03], + [-6.70700e-01, -1.43400e-02, 4.61400e-02, 2.84600e-02], + [-9.45400e-02, 1.23100e-01, -1.66100e-02, -8.39300e-02], + [ 1.66300e-02, 6.43000e-02, 1.39900e-02, -3.97800e-04]]) +# Reaction index: Chemkin #1083; RMG #46192 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(7508); + +# Reaction 1083 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.43200e+01, 2.65400e+00, -1.31800e-01, 1.36900e-02], + [ 1.90100e+01, 8.17700e-01, -6.66900e-02, -2.70900e-02], + [-4.40700e-01, 2.84300e-01, 4.53300e-02, -1.99000e-02], + [-1.97900e-01, 2.63500e-02, 4.31600e-02, 1.73800e-03], + [-6.94900e-02, -2.43600e-02, 1.27200e-02, 7.27000e-03], + [-3.51400e-02, -6.77900e-03, -1.92100e-03, 2.97500e-03]]) +# Reaction index: Chemkin #1084; RMG #46590 +# PDep reaction: PDepNetwork #499 +# Flux pairs: C6H8O(3457), C6H8O(7508); O2(16), O2(16); + +# Reaction 1084 +chebyshev_reaction('O2(16) + C6H8O(3457) (+ M) <=> O2(16) + C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.03300e+01, -7.76600e-06, -5.41900e-06, -3.05900e-06], + [ 3.75000e+01, 5.16900e-06, 3.60700e-06, 2.03600e-06], + [ 1.10400e-01, -1.36300e-07, -9.51000e-08, -5.36800e-08], + [-4.11900e-04, 1.88000e-08, 1.31200e-08, 7.40500e-09], + [-5.23800e-03, 1.57900e-08, 1.10200e-08, 6.21900e-09], + [-1.96400e-03, 2.88800e-09, 2.01500e-09, 1.13800e-09]]) +# Reaction index: Chemkin #1085; RMG #50281 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), R1_44(40); C6H8O(4572), C5H5O(1347); + +# Reaction 1085 +chebyshev_reaction('C6H8O(4572) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.59300e+01, 1.88100e+00, -6.74600e-02, -2.50700e-02], + [ 1.78000e+01, -2.40800e-02, -1.84300e-02, -1.07200e-02], + [-1.36500e+00, 6.86000e-02, 3.53300e-02, 1.02900e-02], + [-6.74500e-01, 3.00400e-03, 3.68300e-03, 2.79700e-03], + [-2.51200e-01, -2.24000e-02, -9.62900e-03, -8.43500e-04], + [-7.92800e-02, 8.26200e-03, 5.39200e-03, 2.59700e-03]]) +# Reaction index: Chemkin #1086; RMG #50315 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), R1_44(40); C6H8O(5069), C5H5O(1347); + +# Reaction 1086 +chebyshev_reaction('C6H8O(5069) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.14000e+01, 1.86200e+00, -7.74100e-02, -2.83300e-02], + [ 2.24300e+01, -4.02200e-02, -2.78900e-02, -1.43400e-02], + [-1.00500e+00, 7.13000e-02, 3.59100e-02, 9.81500e-03], + [-5.93100e-01, 3.20900e-03, 3.49300e-03, 2.42300e-03], + [-2.71500e-01, -2.68600e-02, -1.16200e-02, -1.19200e-03], + [-1.01100e-01, 7.66600e-03, 5.25000e-03, 2.65700e-03]]) +# Reaction index: Chemkin #1087; RMG #50349 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), R1_44(40); C6H8O(4568), C5H5O(1347); + +# Reaction 1087 +chebyshev_reaction('C6H8O(4568) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.11000e+01, 1.86200e+00, -7.72000e-02, -2.82600e-02], + [ 2.21200e+01, -3.98800e-02, -2.76900e-02, -1.42600e-02], + [-9.92300e-01, 7.12300e-02, 3.58900e-02, 9.82300e-03], + [-6.13900e-01, 3.20200e-03, 3.49600e-03, 2.43100e-03], + [-2.76700e-01, -2.67600e-02, -1.15800e-02, -1.18400e-03], + [-9.61600e-02, 7.67700e-03, 5.25200e-03, 2.65500e-03]]) +# Reaction index: Chemkin #1088; RMG #50383 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), R1_44(40); C6H8O(3458), C5H5O(1347); + +# Reaction 1088 +chebyshev_reaction('C6H8O(3458) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.18000e+01, 1.84200e+00, -8.79300e-02, -3.16400e-02], + [ 3.14700e+01, -5.92500e-02, -3.87000e-02, -1.81700e-02], + [-1.32200e+00, 7.22100e-02, 3.55700e-02, 9.09100e-03], + [-5.01400e-01, 3.07900e-03, 3.07000e-03, 1.93800e-03], + [-6.56100e-02, -3.09600e-02, -1.34100e-02, -1.48600e-03], + [ 2.17600e-02, 7.56600e-03, 5.38300e-03, 2.79800e-03]]) +# Reaction index: Chemkin #1089; RMG #50417 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), R1_44(40); C6H8O(5080), C5H5O(1347); + +# Reaction 1089 +chebyshev_reaction('C6H8O(5080) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.20000e+01, 1.82300e+00, -1.02800e-01, -4.09600e-02], + [ 2.26200e+01, -5.93000e-02, -3.88800e-02, -1.83800e-02], + [-1.11000e+00, 5.45900e-02, 2.56400e-02, 5.35000e-03], + [-6.26500e-01, -4.16200e-03, -9.45600e-04, 5.90800e-04], + [-2.77300e-01, -2.76600e-02, -1.19200e-02, -1.14800e-03], + [-1.08100e-01, 9.30800e-03, 6.24500e-03, 3.07400e-03]]) +# Reaction index: Chemkin #1090; RMG #50451 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C6H8O(4569), R1_44(40); C6H8O(4569), C5H5O(1347); + +# Reaction 1090 +chebyshev_reaction('C6H8O(4569) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.66100e+01, 1.84000e+00, -8.75300e-02, -3.01300e-02], + [ 3.42100e+01, -6.23200e-02, -3.83000e-02, -1.60800e-02], + [-2.11900e+00, 5.95900e-02, 2.90700e-02, 7.41600e-03], + [-8.19200e-01, -3.06000e-02, -1.64200e-02, -5.50600e-03], + [-8.36700e-02, -7.53200e-02, -3.94400e-02, -1.18500e-02], + [ 1.19800e-01, -2.17100e-02, -1.23200e-02, -4.74600e-03]]) +# Reaction index: Chemkin #1091; RMG #50485 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), R1_44(40); C6H8O(3457), C5H5O(1347); + +# Reaction 1091 +chebyshev_reaction('C6H8O(3457) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.53400e+01, 1.92700e+00, -3.97900e-02, -1.35400e-02], + [ 2.99700e+01, -2.18500e-02, -1.80100e-02, -1.11900e-02], + [-2.74500e-01, 2.27900e-02, 1.23500e-02, 4.22700e-03], + [-1.97100e-01, 3.19700e-02, 2.04400e-02, 8.95300e-03], + [-6.81600e-02, 1.32500e-02, 6.40600e-03, 1.53800e-03], + [-4.24600e-02, -7.56400e-03, -3.81000e-03, -8.10000e-04]]) +# Reaction index: Chemkin #1092; RMG #50563 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(5930); C5H5O(1326), C6H8O(5930); + +# Reaction 1092 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.79300e+00, -1.68700e+00, -2.39200e-01, -2.93700e-02], + [ 9.22800e-01, 6.89100e-01, -1.15100e-01, 4.79400e-03], + [-1.64000e-01, 2.64700e-01, -4.41300e-02, -1.46000e-02], + [-2.84200e-01, 9.30300e-02, 2.72100e-03, 7.37500e-04], + [-1.64000e-01, 2.65600e-02, 7.10400e-03, 4.73000e-03], + [-6.66000e-02, 3.48400e-03, 4.64400e-03, 1.22600e-03]]) +# Reaction index: Chemkin #1093; RMG #51145 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H6O(1445); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1093 +reaction('H_rad(19) + C6H7O(1325) <=> H2(23) + C6H6O(1445)', [1.191692e+10, 0.568, 0.0]) +# Reaction index: Chemkin #1094; RMG #51146 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1777), C6H6O(1445); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1094 +reaction('H_rad(19) + C6H7O(1777) <=> H2(23) + C6H6O(1445)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1095; RMG #51147 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H6O(1445); H_rad(19), H2(23); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1095 +reaction('H_rad(19) + C6H7O(1786) <=> H2(23) + C6H6O(1445)', [2.169000e+13, 0.0, 4.566]) +# Reaction index: Chemkin #1096; RMG #51151 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H6O(1445); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1096 +reaction('R1_44(40) + C6H7O(1325) <=> P1_44(41) + C6H6O(1445)', [2.300000e+13, -0.32, 0.0]) +# Reaction index: Chemkin #1097; RMG #51152 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1777), C6H6O(1445); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1097 +reaction('R1_44(40) + C6H7O(1777) <=> P1_44(41) + C6H6O(1445)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1098; RMG #51153 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H6O(1445); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1098 +reaction('R1_44(40) + C6H7O(1786) <=> P1_44(41) + C6H6O(1445)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1099; RMG #18476 +# PDep reaction: PDepNetwork #180 +# Flux pairs: OH_rad(18), C8H13O2(2655); 2BF(1), C8H13O2(2655); + +# Reaction 1099 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2655) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.26100e+01, 4.40500e-01, -6.99200e-02, 5.71200e-04], + [-5.57000e-01, 7.17400e-01, -8.88600e-02, -8.28000e-03], + [-4.42600e-01, 4.04800e-01, -1.09800e-02, -1.48400e-02], + [-2.47600e-01, 1.69300e-01, 2.21600e-02, -8.75100e-03], + [-1.22500e-01, 5.68300e-02, 1.95100e-02, -1.22500e-03], + [-5.51500e-02, 1.18700e-02, 1.15500e-02, 1.04400e-03]]) +# Reaction index: Chemkin #1100; RMG #54834 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), O(26); C8H13O2(2841), C8H13O(1572); + +# Reaction 1100 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> O(26) + C8H13O(1572) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.83700e+01, 1.82500e+00, -1.08500e-01, -4.83400e-02], + [ 4.23400e+01, 4.24800e-02, 2.74600e-02, 1.30900e-02], + [-1.61100e-03, 4.20600e-02, 2.54000e-02, 1.06600e-02], + [-8.96000e-02, 3.07800e-02, 1.75300e-02, 6.43300e-03], + [-1.67200e-01, 3.44000e-02, 1.93600e-02, 6.78500e-03], + [-8.44400e-02, 7.62400e-03, 4.55200e-03, 1.90000e-03]]) +# Reaction index: Chemkin #1101; RMG #54835 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), CHCHO(145); C8H13O2(2841), C6H11O(2185); + +# Reaction 1101 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> CHCHO(145) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97900e+01, 6.38200e-01, -2.58400e-01, 1.04500e-02], + [ 2.28800e+01, 6.79700e-01, -1.89200e-02, -3.59000e-02], + [-4.98600e-02, 2.37600e-01, 7.42300e-02, -2.04700e-02], + [-1.13300e-01, 1.19900e-01, 3.45100e-02, -3.57100e-03], + [-1.25600e-01, 7.18800e-02, 1.22600e-02, -2.32500e-03], + [-7.38900e-02, 2.24600e-02, 1.20900e-02, 2.10700e-04]]) +# Reaction index: Chemkin #1102; RMG #17068 +# PDep reaction: PDepNetwork #185 +# Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); + +# Reaction 1102 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2692) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.09300e+01, -5.82700e-04, -4.06400e-04, -2.29300e-04], + [ 2.90200e+01, -4.45100e-04, -3.10400e-04, -1.75000e-04], + [ 6.49600e-01, -1.36000e-04, -9.48200e-05, -5.34200e-05], + [ 6.59400e-02, -1.10200e-05, -7.66800e-06, -4.30500e-06], + [-1.52300e-02, 2.66100e-05, 1.85500e-05, 1.04600e-05], + [-1.31800e-02, 2.76700e-05, 1.92900e-05, 1.08700e-05]], + options='duplicate') +# Reaction index: Chemkin #1103; RMG #18482 +# PDep reaction: PDepNetwork #180 +# Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); + +# Reaction 1103 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2692) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.76500e+00, 7.35500e-01, -1.65600e-01, -1.62700e-02], + [ 2.00000e+00, 8.92200e-01, -1.70500e-02, -1.79600e-02], + [-1.04500e-01, 2.14400e-01, 5.04500e-02, -1.35400e-02], + [-2.29400e-01, 4.63300e-02, 4.36300e-02, 6.90700e-03], + [-1.22600e-01, 2.40400e-02, 1.83100e-02, 6.63500e-03], + [-2.85600e-02, 3.23800e-03, 6.63700e-03, 2.67700e-03]], + options='duplicate') +# Reaction index: Chemkin #1104; RMG #18957 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), C8H13O2(2692); + +# Reaction 1104 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> C8H13O2(2692) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.93500e+00, 6.70500e-01, -1.99100e-01, -1.37200e-02], + [ 1.20000e+01, 1.15400e+00, -1.53600e-01, 1.39700e-03], + [-4.53900e-01, 5.78900e-01, -4.49100e-02, -2.23200e-02], + [-4.05600e-01, 2.88500e-01, 1.36200e-02, -6.07300e-03], + [-2.21500e-01, 1.47200e-01, 1.22100e-02, -7.42400e-04], + [-8.90200e-02, 6.50500e-02, 7.19200e-03, -2.71300e-03]]) +# Reaction index: Chemkin #1105; RMG #19041 +# PDep reaction: PDepNetwork #183 +# Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); + +# Reaction 1105 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2692) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.66200e+00, -2.72900e+00, -2.23100e-01, 3.72200e-03], + [ 3.74800e+00, 1.47000e+00, -1.30600e-01, -3.17800e-02], + [-8.34700e-02, 4.91200e-01, 2.51700e-02, -1.88100e-02], + [-9.93100e-02, 1.71500e-01, 3.10800e-02, -1.07100e-02], + [ 3.41800e-02, 9.82800e-02, 2.37100e-02, -7.70300e-03], + [-7.57500e-03, 4.14300e-02, 2.06700e-02, -2.46400e-03]], + options='duplicate') +# Reaction index: Chemkin #1106; RMG #55623 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), C8H13O2(2841); + +# Reaction 1106 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> C8H13O2(2841) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.37100e+00, 1.70700e+00, -2.38900e-01, -3.42400e-02], + [ 6.55000e+00, 6.75100e-01, 5.73500e-02, 7.54300e-03], + [-2.12400e-01, 2.35500e-01, -4.21200e-02, 2.00400e-02], + [-2.35700e-01, 2.09000e-01, -2.85600e-02, 1.76000e-04], + [-1.79700e-01, 1.36200e-01, -9.31400e-03, -2.03100e-03], + [-8.08800e-02, 6.09700e-02, -5.58400e-03, -4.23200e-03]]) +# Reaction index: Chemkin #1107; RMG #19455 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H12O2(3210); C8H13O2(2692), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1107 +reaction('2BF_radical_2(6) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.543]) +# Reaction index: Chemkin #1108; RMG #19461 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1108 +reaction('2BF_radical_1(4) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.655]) +# Reaction index: Chemkin #1109; RMG #19467 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1109 +reaction('2BF_radical_3(8) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.555]) +# Reaction index: Chemkin #1110; RMG #19473 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1110 +reaction('2BF_radical_0(2) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1111; RMG #19479 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(10), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1111 +reaction('C8H11O(10) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1112; RMG #19485 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(12), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1112 +reaction('C8H11O(12) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1113; RMG #19491 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(14), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1113 +reaction('C8H11O(14) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1114; RMG #42648 +# Template reaction: Disproportionation +# Flux pairs: hydroperoxyl(17), H2O2(28); C8H13O2(2692), C8H12O2(3210); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C + +# Reaction 1114 +reaction('hydroperoxyl(17) + C8H13O2(2692) <=> H2O2(28) + C8H12O2(3210)', [1.210000e+13, 0.0, 0.78]) +# Reaction index: Chemkin #1115; RMG #48008 +# Template reaction: Disproportionation +# Flux pairs: O2(16), hydroperoxyl(17); C8H13O2(2692), C8H12O2(3210); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1115 +reaction('O2(16) + C8H13O2(2692) <=> hydroperoxyl(17) + C8H12O2(3210)', [1.144180e+13, 0.0, 3.0]) +# Reaction index: Chemkin #1116; RMG #54379 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), C8H13O2(2692); + +# Reaction 1116 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> C8H13O2(2692) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.96500e+00, 2.39200e+00, -1.49700e-01, -2.16800e-02], + [ 1.03700e+01, 7.28200e-01, -6.44600e-02, -2.48500e-03], + [-7.47800e-01, 3.51100e-01, 1.73700e-03, -1.83400e-02], + [-5.03900e-01, 1.79200e-01, 3.68200e-02, -1.64200e-03], + [-2.98900e-01, 8.30200e-02, 2.47000e-02, 3.19200e-03], + [-1.02000e-01, 2.19500e-02, 1.08000e-02, 4.81500e-04]]) +# Reaction index: Chemkin #1117; RMG #55434 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), C8H13O2(2658); + +# Reaction 1117 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> C8H13O2(2658) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.01500e+01, -1.32200e-01, -3.33300e-01, -8.24600e-03], + [ 1.31100e+01, 1.90500e+00, -1.02800e-01, -2.75300e-02], + [-5.87500e-01, 6.00400e-01, 5.24000e-03, -1.25300e-02], + [-3.95600e-01, 2.62300e-01, 1.19100e-02, -2.10400e-03], + [-2.16500e-01, 1.63700e-01, 1.04000e-02, -2.48100e-03], + [-1.19500e-01, 7.32000e-02, 1.11500e-02, -2.44600e-03]]) +# Reaction index: Chemkin #1118; RMG #55264 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), OH_rad(18); C8H13O2(2658), C8H12O(1300); + +# Reaction 1118 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.88700e+01, 1.32700e+00, -2.77600e-01, -3.90500e-02], + [ 3.60800e+01, 3.85800e-01, 9.73100e-02, -3.23200e-02], + [-3.68700e-02, 4.30500e-02, 4.40100e-02, 1.79300e-02], + [-1.78300e-01, 6.75100e-02, 2.86200e-02, 6.19900e-03], + [-1.79100e-01, 6.52800e-02, 2.55400e-02, 2.42700e-03], + [-8.12800e-02, 1.69100e-02, 1.13600e-02, 4.64700e-03]]) +# Reaction index: Chemkin #1119; RMG #55433 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), C8H13O2(2841); + +# Reaction 1119 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> C8H13O2(2841) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.35700e+00, 7.69700e-01, -2.04600e-01, -1.21400e-02], + [ 1.17300e+01, 1.20500e+00, -1.27800e-01, -2.27800e-03], + [-4.84000e-01, 5.49200e-01, -2.57200e-02, -1.79600e-02], + [-3.47500e-01, 2.63700e-01, 1.35400e-02, -1.32700e-03], + [-2.33400e-01, 1.40100e-01, 7.79500e-03, 5.62000e-04], + [-1.18200e-01, 6.30900e-02, 4.90100e-03, -2.94900e-03]]) +# Reaction index: Chemkin #1120; RMG #55350 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), OH_rad(18); C8H13O2(2841), C8H12O(1300); + +# Reaction 1120 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.89200e+01, 1.53900e+00, -2.29400e-01, -5.92700e-02], + [ 3.62300e+01, 1.94000e-01, 8.13400e-02, 6.60100e-03], + [-9.42400e-03, 2.94700e-02, 2.11900e-02, 1.00400e-02], + [-1.64700e-01, 7.71000e-02, 3.18700e-02, 3.55000e-03], + [-1.79000e-01, 6.41600e-02, 2.82500e-02, 4.36200e-03], + [-7.67900e-02, 1.72400e-02, 9.56800e-03, 3.44400e-03]]) +# Reaction index: Chemkin #1121; RMG #55435 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), OH_rad(18); C8H13O2(2655), C8H12O(1300); + +# Reaction 1121 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.58400e+01, 1.99000e+00, -6.80700e-03, -3.78200e-03], + [ 3.61100e+01, -1.07500e-02, -7.41400e-03, -4.09100e-03], + [ 1.15500e-01, -4.40600e-03, -3.03500e-03, -1.67000e-03], + [-1.29700e-01, 1.97300e-03, 1.36700e-03, 7.60500e-04], + [-1.77100e-01, 3.96200e-03, 2.72800e-03, 1.50000e-03], + [-7.24500e-02, 2.78500e-03, 1.90800e-03, 1.03800e-03]]) +# Reaction index: Chemkin #1122; RMG #55436 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3210); + +# Reaction 1122 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.93700e+00, 1.40200e+00, -2.11100e-01, -3.01000e-02], + [ 1.64400e+01, 4.71300e-01, 1.23600e-01, -9.14400e-03], + [ 1.26800e-01, 5.40800e-02, 3.00000e-02, 8.32300e-03], + [-9.82500e-02, 1.27100e-02, 1.59300e-02, 8.50200e-03], + [-1.27100e-01, 2.35100e-02, 1.14800e-02, 4.17300e-03], + [-5.69100e-02, 2.96600e-03, 3.73900e-03, 2.14000e-03]]) +# Reaction index: Chemkin #1123; RMG #55437 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3189); + +# Reaction 1123 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.70400e+01, 8.00900e-01, -2.48100e-01, 1.75300e-02], + [ 2.66900e+01, 6.76300e-01, -2.89400e-02, -6.52100e-02], + [ 1.74100e-01, 1.76600e-01, 8.46300e-02, -2.03500e-02], + [-9.68200e-02, 9.99000e-02, 4.67000e-02, 6.84800e-03], + [-1.41500e-01, 7.66700e-02, 2.19700e-02, 4.70700e-03], + [-7.52300e-02, 2.16400e-02, 1.44700e-02, 3.57600e-03]]) +# Reaction index: Chemkin #1124; RMG #55438 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2847); + +# Reaction 1124 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54000e+01, -1.11500e+00, -3.87200e-01, -2.18100e-02], + [ 1.59900e+01, 1.91800e+00, 4.49300e-03, -2.76800e-02], + [-4.22400e-02, 3.96400e-01, 2.70800e-02, -1.28000e-02], + [-1.43500e-01, 1.72200e-01, 3.12700e-02, -1.07500e-02], + [-7.66300e-02, 1.18700e-01, 3.28900e-02, -5.19000e-03], + [-6.29000e-02, 3.95300e-02, 2.30300e-02, -4.77800e-04]]) +# Reaction index: Chemkin #1125; RMG #55439 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2871); + +# Reaction 1125 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46500e+01, -1.09500e+00, -3.88000e-01, -2.19600e-02], + [ 1.61200e+01, 1.91100e+00, 7.69800e-03, -2.75900e-02], + [ 1.33000e-02, 3.94700e-01, 2.72900e-02, -1.27900e-02], + [-1.56900e-01, 1.71400e-01, 3.18000e-02, -1.08500e-02], + [-9.56700e-02, 1.18000e-01, 3.32900e-02, -5.12800e-03], + [-7.15600e-02, 3.88700e-02, 2.31300e-02, -3.42100e-04]]) +# Reaction index: Chemkin #1126; RMG #55586 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3210); + +# Reaction 1126 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.07900e+00, 1.95800e+00, -2.65600e-02, -1.48500e-02], + [ 1.59000e+01, 6.28600e-03, 4.78200e-03, 2.82400e-03], + [-1.74000e-02, -2.13500e-03, -3.02200e-03, -7.66800e-04], + [-1.58200e-01, 1.38900e-02, 8.23600e-03, 4.33300e-03], + [-1.18900e-01, 9.89400e-03, 6.56500e-03, 3.09400e-03], + [-1.97000e-02, 1.79400e-03, 1.30400e-03, 4.73600e-04]]) +# Reaction index: Chemkin #1127; RMG #55587 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), OH_rad(18); C8H13O2(2692), C8H12O(1300); + +# Reaction 1127 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.53100e+01, 1.99400e+00, -4.39100e-03, -2.45000e-03], + [ 3.58600e+01, -5.45400e-03, -3.77000e-03, -2.08900e-03], + [-1.39000e-03, -2.17900e-03, -1.50700e-03, -8.36600e-04], + [-1.91800e-01, 1.66900e-03, 1.15400e-03, 6.39800e-04], + [-1.56700e-01, 2.50200e-03, 1.72600e-03, 9.52700e-04], + [-3.29000e-02, 1.42800e-03, 9.81200e-04, 5.37500e-04]]) +# Reaction index: Chemkin #1128; RMG #55681 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3189); + +# Reaction 1128 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.65300e+01, 8.16300e-01, -2.39100e-01, 2.20900e-02], + [ 2.64600e+01, 6.86800e-01, -2.23800e-02, -6.23900e-02], + [ 5.86600e-02, 1.74400e-01, 8.39200e-02, -2.07600e-02], + [-1.63700e-01, 9.46300e-02, 4.38300e-02, 5.62500e-03], + [-1.25900e-01, 7.23800e-02, 1.94100e-02, 3.57300e-03], + [-3.86200e-02, 2.01600e-02, 1.35300e-02, 3.18300e-03]]) +# Reaction index: Chemkin #1129; RMG #55682 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2847); + +# Reaction 1129 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.45600e+01, -6.90800e-01, -2.64300e-01, -7.40400e-03], + [ 1.53600e+01, 1.45500e+00, -9.79100e-02, -2.79400e-02], + [-7.15500e-02, 4.57900e-01, 2.13000e-02, -2.07300e-02], + [-2.04500e-01, 1.79300e-01, 3.56100e-02, -8.54800e-03], + [-7.02700e-02, 1.02500e-01, 2.80700e-02, -5.77200e-03], + [-2.55800e-02, 3.82100e-02, 2.12000e-02, -1.64200e-03]]) +# Reaction index: Chemkin #1130; RMG #55684 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2871); + +# Reaction 1130 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.38100e+01, -6.76500e-01, -2.65900e-01, -7.27000e-03], + [ 1.55000e+01, 1.45500e+00, -9.47700e-02, -2.84300e-02], + [-1.82300e-02, 4.55900e-01, 2.21800e-02, -2.04900e-02], + [-2.17900e-01, 1.78300e-01, 3.60100e-02, -8.67600e-03], + [-8.91900e-02, 1.01900e-01, 2.85000e-02, -5.74800e-03], + [-3.42400e-02, 3.76300e-02, 2.13700e-02, -1.48200e-03]]) +# Reaction index: Chemkin #1131; RMG #55241 +# PDep reaction: PDepNetwork #180 +# Flux pairs: OH_rad(18), C8H13O2(10272); 2BF(1), C8H13O2(10272); + +# Reaction 1131 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(10272) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.15100e+00, 8.29100e-01, -1.66800e-01, -1.70400e-02], + [ 1.83500e+00, 9.18700e-01, 3.83400e-03, -1.89200e-02], + [-2.08900e-01, 1.63000e-01, 5.88500e-02, -9.09700e-03], + [-8.77300e-02, 1.16900e-02, 3.93900e-02, 9.55400e-03], + [ 5.24200e-03, 1.39700e-02, 1.36600e-02, 7.06200e-03], + [-6.49100e-03, 1.96400e-03, 4.16300e-03, 2.73400e-03]]) +# Reaction index: Chemkin #1132; RMG #56014 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), C8H13O2(2658); + +# Reaction 1132 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2658) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.08000e+01, -3.48900e-01, -2.89300e-01, 3.82400e-03], + [ 1.13300e+01, 2.02100e+00, -2.02800e-01, -3.30800e-02], + [-5.79200e-01, 7.95600e-01, -3.65800e-03, -2.37500e-02], + [-3.41200e-01, 3.21100e-01, 2.90800e-02, -1.52500e-02], + [-7.47200e-02, 1.64100e-01, 2.89600e-02, -8.35600e-03], + [-5.98200e-02, 6.68600e-02, 2.37700e-02, -1.28500e-03]]) +# Reaction index: Chemkin #1133; RMG #56013 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), C8H13O2(2841); + +# Reaction 1133 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2841) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.05200e+00, 6.44700e-01, -1.45200e-01, 5.01900e-03], + [ 9.68000e+00, 1.11800e+00, -2.14800e-01, -2.57600e-03], + [-2.38200e-01, 7.26600e-01, -8.27000e-02, -2.62600e-02], + [-2.67900e-01, 3.73900e-01, 9.40600e-03, -2.72000e-02], + [-1.01600e-01, 1.62000e-01, 3.35200e-02, -1.28900e-02], + [-6.05900e-02, 5.98900e-02, 2.60200e-02, -1.27400e-03]]) +# Reaction index: Chemkin #1134; RMG #56015 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), C8H13O2(2655); + +# Reaction 1134 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2655) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.14800e+00, 1.27700e+00, -2.06400e-01, 5.65500e-04], + [ 9.86100e+00, 1.45900e+00, -1.00100e-01, -2.98400e-02], + [-5.67000e-01, 5.23300e-01, 1.82500e-02, -1.39400e-02], + [-3.24700e-01, 2.02800e-01, 2.17000e-02, -7.62900e-03], + [-1.19800e-01, 1.04800e-01, 2.09600e-02, -6.56400e-03], + [-6.27500e-02, 3.69100e-02, 2.06000e-02, -2.55300e-03]]) +# Reaction index: Chemkin #1135; RMG #55998 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), C8H13O2(2692); + +# Reaction 1135 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2692) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.67900e+00, 2.30600e+00, -6.89500e-02, -6.42600e-04], + [ 7.90100e+00, 5.56100e-01, -1.07300e-01, -2.81200e-03], + [-2.79800e-01, 3.97800e-01, -5.57300e-02, -1.28000e-02], + [-2.12000e-01, 2.31600e-01, -6.77200e-03, -1.56700e-02], + [-1.29900e-01, 1.07500e-01, 1.75200e-02, -1.14200e-02], + [-6.77200e-02, 3.64800e-02, 2.11300e-02, -4.62300e-03]]) +# Reaction index: Chemkin #1136; RMG #55249 +# PDep reaction: PDepNetwork #180 +# Flux pairs: 2BF(1), C7H13O(10279); OH_rad(18), CO(108); + +# Reaction 1136 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.11100e+01, -1.15800e+00, -1.66900e-01, -1.70700e-02], + [ 2.19200e+00, 9.20100e-01, 6.59100e-03, -1.90700e-02], + [-1.38700e-01, 1.55500e-01, 5.96500e-02, -8.44800e-03], + [-6.93300e-02, 7.68500e-03, 3.85700e-02, 9.85500e-03], + [ 1.04200e-02, 1.32600e-02, 1.30300e-02, 7.06200e-03], + [-5.23700e-03, 2.13100e-03, 3.89100e-03, 2.70500e-03]]) +# Reaction index: Chemkin #1137; RMG #55297 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), CO(108); C8H13O2(2658), C7H13O(10279); + +# Reaction 1137 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.69200e+00, -1.19000e+00, -2.11900e-01, -1.33200e-02], + [ 1.21700e+01, 1.29800e+00, -1.53500e-01, -4.31800e-03], + [-5.21600e-01, 5.88000e-01, -2.96700e-02, -2.50100e-02], + [-2.74400e-01, 2.61700e-01, 2.24600e-02, -6.42800e-03], + [-1.00800e-01, 1.29800e-01, 1.62600e-02, -1.82600e-03], + [-6.75400e-02, 5.55000e-02, 1.11800e-02, -3.51700e-03]]) +# Reaction index: Chemkin #1138; RMG #55382 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), CO(108); C8H13O2(2841), C7H13O(10279); + +# Reaction 1138 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.99400e-01, -1.61900e-01, -2.13700e-01, -3.77800e-02], + [ 7.80900e+00, 6.67400e-01, 4.70900e-02, 2.18600e-02], + [-7.49300e-02, 2.18900e-01, -6.72900e-02, 1.40700e-02], + [-9.11400e-02, 2.09600e-01, -2.84900e-02, -4.04200e-03], + [-8.08700e-02, 1.34300e-01, -1.73400e-03, -3.60700e-03], + [-6.47400e-02, 5.61400e-02, 5.10200e-04, -5.44900e-03]]) +# Reaction index: Chemkin #1139; RMG #55479 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), CO(108); C8H13O2(2655), C7H13O(10279); + +# Reaction 1139 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.61100e-01, 4.97500e-01, -1.51800e-01, -2.09500e-02], + [ 1.05000e+01, 8.28300e-01, -5.11300e-02, -6.00800e-03], + [-7.57200e-01, 3.37800e-01, 1.93600e-02, -1.92300e-02], + [-3.28800e-01, 1.34100e-01, 4.47000e-02, 3.24800e-04], + [-1.56700e-01, 5.05300e-02, 2.56400e-02, 4.96500e-03], + [-7.00900e-02, 5.79000e-03, 1.03000e-02, 1.75800e-03]]) +# Reaction index: Chemkin #1140; RMG #55634 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), CO(108); C8H13O2(2692), C7H13O(10279); + +# Reaction 1140 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.38600e+00, 1.00000e+00, -1.46500e-01, -7.26300e-03], + [ 2.90300e+00, 9.05900e-01, 2.01200e-02, -3.06600e-02], + [-4.39400e-01, 9.88700e-02, 7.65400e-02, 5.75700e-03], + [-1.35000e-01, -1.90900e-02, 2.60800e-02, 1.17600e-02], + [-6.87000e-02, -2.49200e-03, 7.08700e-03, 4.99200e-03], + [-2.34300e-02, -9.51800e-03, -1.90800e-04, 2.73900e-03]]) +# Reaction index: Chemkin #1141; RMG #55996 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), CO(108); C8H13O2(10272), C7H13O(10279); + +# Reaction 1141 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.00600e+01, 1.99200e+00, -5.68400e-03, -3.13900e-03], + [-3.24300e-01, 1.06800e-02, 7.34500e-03, 4.03200e-03], + [-5.61200e-02, -3.68900e-03, -2.51100e-03, -1.35100e-03], + [-1.35600e-02, 6.72700e-04, 4.43700e-04, 2.23100e-04], + [-4.98000e-03, -3.34400e-05, -1.58100e-05, -1.08400e-06], + [-1.76300e-03, 5.81500e-07, -8.84600e-07, -1.78800e-06]]) +# Reaction index: Chemkin #1142; RMG #56016 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), OH_rad(18); C8H13O2(10272), C8H12O(1300); + +# Reaction 1142 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.34900e+01, 1.59700e+00, -2.04900e-01, -5.64400e-02], + [ 3.23600e+01, 2.92800e-01, 1.24100e-01, 1.28200e-02], + [-1.77000e-01, 7.73800e-03, 1.97600e-02, 1.73000e-02], + [-5.30300e-02, 3.14400e-02, 1.60100e-02, 5.27300e-03], + [-7.22000e-03, 3.92800e-02, 1.90000e-02, 4.15200e-03], + [-9.21800e-03, 9.21700e-03, 6.43800e-03, 3.16900e-03]]) +# Reaction index: Chemkin #1143; RMG #56017 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3210); + +# Reaction 1143 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.96800e+00, 5.95700e-01, -1.18700e-01, 2.74900e-03], + [ 1.46200e+01, 8.76900e-01, -1.07700e-01, -1.90100e-02], + [ 2.89800e-02, 3.47700e-01, 4.79600e-02, -3.22700e-02], + [-4.42700e-02, 7.05700e-02, 7.21600e-02, -7.79100e-03], + [ 3.42100e-02, 1.46200e-02, 3.03200e-02, 1.00100e-02], + [ 4.28100e-03, 6.24200e-03, 6.76100e-03, 8.59300e-03]]) +# Reaction index: Chemkin #1144; RMG #56018 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3189); + +# Reaction 1144 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.54600e+01, 7.01800e-03, -4.67400e-01, 2.49800e-02], + [ 2.35100e+01, 1.41600e+00, 8.51600e-02, -1.19700e-01], + [-6.91800e-02, 2.33000e-01, 1.72600e-01, 3.66500e-03], + [-3.85500e-02, 8.67100e-02, 5.88000e-02, 2.37000e-02], + [ 1.79200e-02, 9.18700e-02, 2.12800e-02, 3.70700e-03], + [-1.91600e-02, 2.25900e-02, 1.61800e-02, 3.27800e-03]]) +# Reaction index: Chemkin #1145; RMG #56019 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2847); + +# Reaction 1145 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.55700e+01, -1.57400e+00, -3.61400e-01, -7.53600e-03], + [ 1.42900e+01, 2.18900e+00, -1.15000e-01, -3.71300e-02], + [-2.14200e-01, 6.42400e-01, 5.29100e-02, -3.35100e-02], + [-1.38100e-01, 1.97500e-01, 8.39100e-02, -2.19000e-02], + [ 6.92500e-02, 9.18700e-02, 5.50400e-02, 1.50400e-03], + [-2.25800e-03, 2.88000e-02, 2.35600e-02, 7.71400e-03]]) +# Reaction index: Chemkin #1146; RMG #56021 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2871); + +# Reaction 1146 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.48000e+01, -1.56000e+00, -3.62000e-01, -7.74900e-03], + [ 1.44200e+01, 2.18900e+00, -1.12800e-01, -3.69800e-02], + [-1.61100e-01, 6.41000e-01, 5.41200e-02, -3.37600e-02], + [-1.51500e-01, 1.95300e-01, 8.50900e-02, -2.17700e-02], + [ 5.03900e-02, 9.06000e-02, 5.51700e-02, 1.91400e-03], + [-1.10300e-02, 2.82300e-02, 2.33100e-02, 7.88500e-03]]) +# Reaction index: Chemkin #1147; RMG #19577 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), CO(108); C8H12O2(3210), C7H12O(3335); + +# Reaction 1147 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.72700e+01, 1.52600e-01, -2.77500e-02, 5.84700e-04], + [ 2.33300e+01, 2.87600e-01, -5.03900e-02, 4.72200e-04], + [-1.94600e-01, 2.40300e-01, -3.70900e-02, -1.17100e-03], + [-1.84500e-01, 1.77000e-01, -2.05900e-02, -2.73900e-03], + [-1.31500e-01, 1.13600e-01, -6.22400e-03, -3.34000e-03], + [-8.34100e-02, 6.22600e-02, 2.74000e-03, -2.74300e-03]]) +# Reaction index: Chemkin #1148; RMG #20917 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), CO(108); C8H12O2(2847), C7H12O(3335); + +# Reaction 1148 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42100e+01, -1.19900e+00, -2.62600e-01, -1.56100e-02], + [ 2.61600e+01, 1.07500e+00, 3.34000e-02, -1.84300e-02], + [-6.10200e-01, 3.04300e-01, 5.85400e-02, -1.05800e-02], + [-6.49900e-01, 1.20700e-01, 2.02300e-02, 1.85000e-02], + [-3.44700e-01, 5.82800e-02, -5.30500e-03, 1.08400e-02], + [-1.02100e-01, 1.40000e-02, -5.56000e-03, 1.46700e-04]]) +# Reaction index: Chemkin #1149; RMG #21025 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), CO(108); C8H12O2(2871), C7H12O(3335); + +# Reaction 1149 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.29800e+01, -8.84900e-01, -1.68600e-01, 2.58300e-02], + [ 2.58600e+01, 1.15600e+00, -6.35200e-02, -5.50500e-02], + [-2.23900e-01, 4.75400e-01, 4.90100e-02, -1.33400e-02], + [-4.55500e-01, 1.83900e-01, 9.84700e-04, 1.76100e-02], + [-2.45500e-01, 6.61100e-02, -1.95000e-02, 8.19000e-03], + [-5.82700e-02, 1.08300e-02, -4.32100e-03, -3.98500e-04]]) +# Reaction index: Chemkin #1150; RMG #22653 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), CO(108); C8H12O2(3189), C7H12O(3335); + +# Reaction 1150 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31000e+01, 2.17300e-01, -4.97000e-02, -5.07200e-03], + [ 1.29900e+01, 4.75600e-01, -4.60800e-02, 5.49500e-03], + [-1.97300e-02, 3.40500e-01, -4.58700e-02, -4.50900e-03], + [-3.19100e-01, 2.33300e-01, -1.47300e-02, -5.46800e-03], + [-1.87900e-01, 1.26500e-01, 5.25800e-03, -4.35000e-03], + [-4.98900e-02, 5.05200e-02, 1.22900e-02, -2.57200e-03]]) +# Reaction index: Chemkin #1151; RMG #22933 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), CO(108); C8H12O2(3601), C7H12O(3335); + +# Reaction 1151 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.79200e+01, 1.72200e-01, -4.69900e-02, -5.21600e-03], + [ 1.76300e+01, 4.03200e-01, -3.86800e-02, 6.46900e-03], + [ 1.19900e-01, 2.90300e-01, -4.43000e-02, -2.98600e-03], + [-3.70000e-01, 2.09900e-01, -1.89600e-02, -4.54600e-03], + [-2.76000e-01, 1.25000e-01, -8.29100e-04, -3.95300e-03], + [-8.36200e-02, 5.93000e-02, 7.47400e-03, -2.83900e-03]]) +# Reaction index: Chemkin #1152; RMG #24397 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), CO(108); C8H12O2(3525), C7H12O(3335); + +# Reaction 1152 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.45400e+01, -1.74100e+00, -3.82600e-01, 2.61900e-02], + [ 2.64100e+01, 1.77100e+00, 4.89400e-02, -9.96500e-02], + [-2.53300e-01, 4.09300e-01, 1.15200e-01, 1.20400e-02], + [-2.99600e-01, 4.36700e-02, -1.05000e-02, 3.50800e-02], + [-1.54000e-01, 2.21500e-02, -3.58600e-02, 6.23500e-03], + [-9.22000e-02, 1.95000e-02, -2.99200e-03, -3.30700e-03]]) +# Reaction index: Chemkin #1153; RMG #25654 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), CO(108); C8H12O2(4192), C7H12O(3335); + +# Reaction 1153 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.79000e+01, -2.10100e+00, -4.85000e-01, 1.95300e-02], + [ 2.62100e+01, 1.57000e+00, 3.45500e-02, -7.18100e-02], + [-3.43500e-01, 2.50100e-01, 7.40300e-02, -1.02000e-03], + [-4.73600e-01, -1.71200e-02, 1.36100e-02, 2.68600e-02], + [-2.42600e-01, 3.56400e-02, -1.68000e-02, 6.89000e-03], + [-9.38800e-02, 7.47500e-02, -2.88100e-03, -5.53100e-03]]) +# Reaction index: Chemkin #1154; RMG #56297 +# Template reaction: Disproportionation +# Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1154 +reaction('O2(16) + C7H13O(10279) <=> hydroperoxyl(17) + C7H12O(3335)', [1.144180e+13, 0.0, 2.303]) +# Reaction index: Chemkin #1155; RMG #56307 +# PDep reaction: PDepNetwork #740 +# Flux pairs: C7H13O(10279), H_rad(19); C7H13O(10279), C7H12O(3335); + +# Reaction 1155 +chebyshev_reaction('C7H13O(10279) (+ M) <=> H_rad(19) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.76000e+00, 3.14300e-01, -8.77600e-02, 8.39500e-03], + [ 1.52100e+01, 5.27700e-01, -1.30500e-01, 4.12100e-03], + [-2.41500e-01, 3.19500e-01, -4.63700e-02, -1.43400e-02], + [-1.46400e-01, 1.46400e-01, 8.15700e-03, -1.81400e-02], + [-7.54800e-02, 6.17000e-02, 1.84900e-02, -9.84800e-03], + [-4.79000e-02, 3.40800e-02, 1.00800e-02, -2.07600e-03]]) +# Reaction index: Chemkin #1156; RMG #56508 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C7H12O(3335); C7H13O(10279), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1156 +reaction('C7H13O(10279) + 2BF_radical_2(6) <=> C7H12O(3335) + 2BF(1)', [2.855610e+13, -0.375, 0.406]) +# Reaction index: Chemkin #1157; RMG #56512 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1157 +reaction('C7H13O(10279) + 2BF_radical_1(4) <=> C7H12O(3335) + 2BF(1)', [2.855610e+13, -0.375, 0.503]) +# Reaction index: Chemkin #1158; RMG #56516 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1158 +reaction('C7H13O(10279) + 2BF_radical_3(8) <=> C7H12O(3335) + 2BF(1)', [2.855610e+13, -0.375, 2.223]) +# Reaction index: Chemkin #1159; RMG #56520 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1159 +reaction('C7H13O(10279) + 2BF_radical_0(2) <=> C7H12O(3335) + 2BF(1)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1160; RMG #56524 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1160 +reaction('C7H13O(10279) + C8H11O(10) <=> C7H12O(3335) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1161; RMG #56528 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1161 +reaction('C7H13O(10279) + C8H11O(12) <=> C7H12O(3335) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1162; RMG #56532 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1162 +reaction('C7H13O(10279) + C8H11O(14) <=> C7H12O(3335) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1163; RMG #56841 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), C8H10O(1374); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1163 +reaction('H_rad(19) + 2BF_radical_0(2) <=> H2(23) + C8H10O(1374)', [3.620000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #1164; RMG #56845 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1374); H_rad(19), H2(23); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1164 +reaction('H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1374)', [2.169000e+13, 0.0, 2.613]) +# Reaction index: Chemkin #1165; RMG #56847 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1397); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1165 +reaction('H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1397)', [3.620000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #1166; RMG #56848 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1397); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1166 +reaction('H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1397)', [3.620000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #1167; RMG #56890 +# Template reaction: Disproportionation +# Flux pairs: hydroperoxyl(17), H2O2(28); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C + +# Reaction 1167 +reaction('hydroperoxyl(17) + C7H13O(10279) <=> H2O2(28) + C7H12O(3335)', [1.210000e+13, 0.0, 0.592]) +# Reaction index: Chemkin #1168; RMG #57183 +# PDep reaction: PDepNetwork #760 +# Flux pairs: CO(108), C8H12O2(3461); C7H12O(3335), C8H12O2(3461); + +# Reaction 1168 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.45600e+01, -5.48300e-02, -1.49000e-01, -4.85100e-02], + [ 2.52700e+01, 4.92000e-01, 7.98400e-02, 5.47700e-02], + [-6.34200e-02, 1.76100e-01, -5.46700e-02, -1.97300e-03], + [-4.77200e-01, 1.66000e-01, -1.19300e-02, -1.66800e-03], + [-2.62500e-01, 1.04100e-01, 1.40000e-03, -2.23800e-03], + [-6.10500e-02, 4.77300e-02, 6.27500e-04, -4.45300e-03]]) +# Reaction index: Chemkin #1169; RMG #57186 +# PDep reaction: PDepNetwork #760 +# Flux pairs: CO(108), C8H12O2(3585); C7H12O(3335), C8H12O2(3585); + +# Reaction 1169 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.52900e+01, -5.14700e-01, -2.74300e-01, -9.23800e-03], + [ 2.69200e+01, 1.18300e+00, 9.86500e-02, -2.48100e-02], + [ 2.32700e-01, 2.65100e-01, 6.70400e-03, 2.71700e-02], + [-4.57400e-01, 9.83100e-02, -3.26700e-02, 1.27000e-02], + [-2.71700e-01, 7.69700e-02, -9.24700e-03, -1.11700e-02], + [-7.27000e-02, 4.87500e-02, 1.85600e-02, -7.47700e-03]]) +# Reaction index: Chemkin #1170; RMG #57187 +# PDep reaction: PDepNetwork #760 +# Flux pairs: C7H12O(3335), 2BF_radical_3(8); CO(108), OH_rad(18); + +# Reaction 1170 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.59000e+01, -1.67600e+00, -6.06400e-02, -6.93700e-03], + [ 2.88300e+01, 6.53000e-01, -5.61300e-02, 6.40600e-03], + [ 6.24000e-01, 4.30200e-01, -4.41700e-02, -1.06500e-02], + [-2.30800e-01, 2.47300e-01, 6.67700e-03, -7.06100e-03], + [-1.62400e-01, 8.90500e-02, 2.41900e-02, -4.85800e-03], + [-2.71600e-02, 8.18500e-03, 2.19800e-02, -4.66200e-04]]) +# Reaction index: Chemkin #1171; RMG #57188 +# PDep reaction: PDepNetwork #760 +# Flux pairs: C7H12O(3335), C8H11O(14); CO(108), OH_rad(18); + +# Reaction 1171 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.83000e+01, -1.62600e+00, -1.03000e-01, -1.38700e-02], + [ 3.53700e+01, 7.84400e-01, -5.31900e-02, 1.89100e-02], + [-4.61300e-01, 4.11500e-01, -2.81100e-02, -1.87300e-02], + [-3.60500e-01, 1.67900e-01, 3.47100e-02, -1.34800e-02], + [-1.73300e-01, 3.22700e-02, 3.83600e-02, -2.30600e-03], + [-1.67000e-02, -4.94600e-03, 1.45600e-02, 3.76500e-03]]) +# Reaction index: Chemkin #1172; RMG #58127 +# PDep reaction: PDepNetwork #630 +# Flux pairs: C6H8O(3457), 2BF_radical_1(4); C3H6(177), R1_44(40); + +# Reaction 1172 +chebyshev_reaction('C3H6(177) + C6H8O(3457) (+ M) <=> R1_44(40) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.29200e+01, -5.07600e-01, -2.07000e-01, -2.46100e-02], + [ 1.79600e+01, 5.30000e-01, 1.91700e-01, 3.10800e-03], + [-1.24600e-01, 6.29800e-02, 5.24900e-02, 2.54100e-02], + [-1.04300e-01, -5.75000e-02, -1.74500e-02, 5.34000e-03], + [ 6.85000e-03, -3.65100e-02, -2.05500e-02, -6.08500e-03], + [ 2.28900e-02, -3.66000e-03, -5.59400e-03, -4.64500e-03]]) +# Reaction index: Chemkin #1173; RMG #58846 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(1423); + +# Reaction 1173 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.93900e+00, 2.93200e+00, -2.52900e-01, 2.71900e-02], + [-1.33100e+00, 5.24700e-01, 5.17500e-02, -4.44200e-02], + [-6.26500e-01, 1.23900e-01, 6.95700e-02, 4.61100e-03], + [-3.81400e-01, 4.97600e-02, 2.90300e-02, 9.17900e-03], + [-2.52300e-01, 4.95200e-02, 8.45400e-03, -2.50400e-04], + [-1.50700e-01, 3.35100e-02, 3.41600e-03, -3.04500e-03]]) +# Reaction index: Chemkin #1174; RMG #58913 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(4707); + +# Reaction 1174 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4707) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.17900e+00, 2.77700e+00, -3.41800e-01, -1.23300e-02], + [-8.74300e-01, 5.67700e-01, 8.31000e-02, -2.80400e-02], + [-5.73700e-01, 1.00900e-01, 5.59700e-02, 3.71500e-04], + [-4.40700e-01, 5.78100e-02, 3.19500e-02, 9.35100e-03], + [-2.82500e-01, 6.30900e-02, 1.56300e-02, 2.32400e-03], + [-1.39600e-01, 4.09300e-02, 7.36400e-03, -1.53100e-03]]) +# Reaction index: Chemkin #1175; RMG #58914 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(4800); + +# Reaction 1175 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4800) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.93300e+00, 2.91700e+00, -3.24900e-01, -2.22100e-02], + [-1.03300e+00, 7.10200e-01, 1.23500e-01, -3.12100e-02], + [-7.38600e-01, 1.20600e-01, 7.53500e-02, 9.64300e-03], + [-4.43000e-01, 3.65900e-02, 3.17100e-02, 1.45600e-02], + [-2.08500e-01, 4.13700e-02, 1.05900e-02, 1.94300e-03], + [-8.38800e-02, 2.64600e-02, 4.25200e-03, -2.61000e-03]]) +# Reaction index: Chemkin #1176; RMG #58915 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(4797); + +# Reaction 1176 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4797) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.34400e+00, 2.86300e+00, -3.32000e-01, -1.84800e-02], + [ 6.28700e-02, 6.60600e-01, 1.06800e-01, -3.07900e-02], + [-5.31500e-01, 1.18900e-01, 6.84400e-02, 5.39200e-03], + [-5.08300e-01, 4.77700e-02, 3.31500e-02, 1.26100e-02], + [-2.50000e-01, 5.08100e-02, 1.34300e-02, 2.32800e-03], + [-8.22000e-02, 3.25700e-02, 5.75500e-03, -2.20500e-03]]) +# Reaction index: Chemkin #1177; RMG #58845 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(1844); + +# Reaction 1177 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(1844) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.05600e+00, 2.84400e+00, -1.34400e-01, 2.11700e-02], + [-3.60900e-01, 9.44400e-01, 3.53800e-03, -3.26900e-02], + [-9.61500e-01, 2.32200e-01, 8.36900e-02, -1.02300e-02], + [-3.85900e-01, -4.85100e-02, 3.30200e-02, 1.14600e-02], + [-1.08500e-01, -5.73900e-02, -8.10200e-03, 6.69100e-03], + [-2.61600e-02, -8.24000e-03, -1.11600e-02, -1.31700e-03]]) +# Reaction index: Chemkin #1178; RMG #58917 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(4796); + +# Reaction 1178 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4796) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.49000e+00, 1.28500e+00, -4.47800e-01, 7.72500e-03], + [-9.38500e-01, 1.15900e+00, 1.93500e-02, -2.41000e-02], + [-8.07900e-01, 2.66300e-01, 7.63600e-02, -2.45200e-03], + [-4.61800e-01, 2.79800e-02, 6.18500e-02, 6.93200e-03], + [-2.05100e-01, 1.26800e-02, 2.62100e-02, 2.30100e-03], + [-8.85800e-02, 2.60900e-02, 2.97600e-03, -5.70700e-04]]) +# Reaction index: Chemkin #1179; RMG #58267 +# PDep reaction: PDepNetwork #291 +# Flux pairs: C7H8O(4707), C7H8O(3872); + +# Reaction 1179 +chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.69200e+01, 3.66500e+00, -2.04700e-01, -8.86400e-02], + [ 2.68600e+01, 1.46900e-01, 8.64600e-02, 3.39100e-02], + [-2.28500e+00, 1.24900e-01, 7.09800e-02, 2.63200e-02], + [-6.12000e-01, -2.28400e-02, -1.15400e-02, -2.53500e-03], + [-4.12300e-01, -2.95600e-03, -5.57400e-04, 4.26200e-04], + [-2.62100e-01, 9.57200e-03, 6.99200e-03, 3.74300e-03]]) +# Reaction index: Chemkin #1180; RMG #58362 +# PDep reaction: PDepNetwork #292 +# Flux pairs: C7H8O(4800), C7H8O(3872); + +# Reaction 1180 +chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42600e+01, 3.74000e+00, -1.62200e-01, -7.31300e-02], + [ 1.47300e+01, 1.78700e-01, 1.06400e-01, 4.30500e-02], + [-2.48300e+00, 6.03700e-02, 3.76900e-02, 1.72400e-02], + [-5.05100e-01, -4.16800e-02, -2.22700e-02, -6.49200e-03], + [-3.50500e-01, 1.53900e-02, 7.37700e-03, 1.23600e-03], + [-1.83500e-01, 9.96200e-03, 6.61400e-03, 3.19000e-03]]) +# Reaction index: Chemkin #1181; RMG #58457 +# PDep reaction: PDepNetwork #293 +# Flux pairs: C7H8O(4797), C7H8O(3872); + +# Reaction 1181 +chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.74600e+01, 3.72900e+00, -1.68400e-01, -7.56300e-02], + [ 1.75900e+01, 1.79500e-01, 1.06500e-01, 4.26800e-02], + [-2.24000e+00, 6.47300e-02, 4.01900e-02, 1.81800e-02], + [-6.00500e-01, -4.45900e-02, -2.38200e-02, -6.94300e-03], + [-3.64100e-01, 1.58300e-02, 7.50000e-03, 1.14100e-03], + [-1.83900e-01, 1.16200e-02, 7.61900e-03, 3.60300e-03]]) +# Reaction index: Chemkin #1182; RMG #58563 +# PDep reaction: PDepNetwork #468 +# Flux pairs: C7H8O(4796), C7H8O(3872); + +# Reaction 1182 +chebyshev_reaction('C7H8O(4796) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.89600e+01, 3.20100e+00, -4.09300e-01, -1.24300e-01], + [ 2.85900e+01, -1.64200e-01, -4.72200e-02, 9.99700e-03], + [-2.31600e+00, 3.31600e-01, 1.56800e-01, 3.44200e-02], + [-5.18500e-01, 6.22800e-02, 1.97500e-02, -4.52000e-04], + [-2.84400e-01, -3.98600e-02, -1.31200e-02, 1.29500e-03], + [-1.70100e-01, -1.53700e-02, 3.13600e-03, 6.84000e-03]]) +# Reaction index: Chemkin #1183; RMG #58916 +# PDep reaction: PDepNetwork #766 +# Flux pairs: C7H8O(4713), C7H8O(3872); + +# Reaction 1183 +chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(3872) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41000e+01, 3.93600e+00, -3.95100e-02, -1.75100e-02], + [ 5.35500e+00, 7.31300e-02, 4.48700e-02, 1.96400e-02], + [-1.21500e+00, 1.78800e-03, 4.25900e-04, -4.70700e-04], + [-3.37200e-01, -1.89200e-02, -1.00400e-02, -2.92900e-03], + [-1.88800e-01, 3.89400e-03, 1.27200e-03, -4.24900e-04], + [-1.20700e-01, 3.45200e-03, 2.09200e-03, 8.37500e-04]]) +# Reaction index: Chemkin #1184; RMG #60107 +# PDep reaction: PDepNetwork #593 +# Flux pairs: C6H8O(3458), 2BF_radical_1(4); C3H6(177), R1_44(40); + +# Reaction 1184 +chebyshev_reaction('C3H6(177) + C6H8O(3458) (+ M) <=> R1_44(40) + 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.68000e+01, -4.05300e-01, -2.02400e-01, -5.17000e-02], + [ 2.12100e+01, 3.27000e-01, 1.45600e-01, 2.16100e-02], + [-1.77200e-01, 8.64500e-02, 5.47500e-02, 2.28200e-02], + [-2.37600e-01, 1.18300e-02, 1.20200e-02, 9.00800e-03], + [-1.20300e-01, -9.61000e-03, -3.70600e-03, 5.86100e-04], + [-3.91800e-02, -1.05000e-02, -6.04300e-03, -2.07100e-03]]) +# Reaction index: Chemkin #1185; RMG #61116 +# PDep reaction: PDepNetwork #67 +# Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); + +# Reaction 1185 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46800e+01, -1.00200e-01, -6.41400e-02, -3.04500e-02], + [ 1.82100e+01, 8.37700e-02, 5.23600e-02, 2.35400e-02], + [ 6.78600e-01, 1.79000e-02, 1.18800e-02, 6.06400e-03], + [ 1.43700e-01, -4.42200e-03, -2.25800e-03, -4.85000e-04], + [ 2.44900e-02, -3.00100e-03, -1.86800e-03, -8.21800e-04], + [ 4.33600e-03, -7.00800e-04, -5.33600e-04, -3.34500e-04]], + options='duplicate') +# Reaction index: Chemkin #1186; RMG #61168 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), CH2CO(107); C8H13O2(2841), C6H11O(2185); + +# Reaction 1186 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> CH2CO(107) + C6H11O(2185) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.42700e+00, 2.35800e-02, -2.36800e-01, -4.96900e-02], + [ 1.33700e+01, 7.13600e-01, -1.63400e-02, 3.52700e-02], + [ 1.80000e-01, 4.34600e-01, -1.20200e-03, 2.84900e-03], + [-1.25800e-01, 1.96700e-01, 3.55500e-03, -1.18800e-02], + [-1.24600e-01, 6.93700e-02, 1.29900e-03, -1.23500e-02], + [-6.84800e-02, 2.91200e-02, 7.79000e-03, -6.72400e-03]]) +# Reaction index: Chemkin #1187; RMG #61224 +# PDep reaction: PDepNetwork #57 +# Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); + +# Reaction 1187 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.09500e+01, -4.46100e-02, -2.83100e-02, -1.32300e-02], + [ 1.54100e+01, 4.51900e-02, 2.77600e-02, 1.20300e-02], + [-3.98800e-01, 3.31200e-03, 3.11900e-03, 2.45500e-03], + [-4.64900e-03, -9.79900e-03, -6.62000e-03, -3.46800e-03], + [ 1.30100e-01, -6.34200e-03, -4.19100e-03, -2.13500e-03], + [ 1.07100e-01, 3.95800e-03, 2.44000e-03, 1.05700e-03]], + options='duplicate') +# Reaction index: Chemkin #1188; RMG #61283 +# PDep reaction: PDepNetwork #64 +# Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); + +# Reaction 1188 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31800e+01, -8.03600e-06, -5.60700e-06, -3.16600e-06], + [ 1.35100e+01, 5.36700e-06, 3.74500e-06, 2.11400e-06], + [ 1.02800e+00, -1.45400e-07, -1.01400e-07, -5.72600e-08], + [ 2.45100e-01, 1.83100e-08, 1.27800e-08, 7.21300e-09], + [ 5.11800e-02, 1.66000e-08, 1.15800e-08, 6.53900e-09], + [ 1.19000e-02, 3.18900e-09, 2.22500e-09, 1.25600e-09]], + options='duplicate') +# Reaction index: Chemkin #1189; RMG #61527 +# PDep reaction: PDepNetwork #742 +# Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); + +# Reaction 1189 +chebyshev_reaction('O2(16) + C7H13O(10279) (+ M) <=> hydroperoxyl(17) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.76400e+00, -3.19100e-01, -1.55400e-01, -4.08400e-02], + [ 4.06400e+00, 3.17100e-01, 1.31500e-01, 1.55800e-02], + [ 1.57400e-01, -5.71800e-02, -9.66300e-03, 1.05700e-02], + [ 6.36400e-02, 1.51900e-02, 3.86900e-03, -5.04500e-04], + [ 2.49000e-02, 2.21500e-02, 1.21400e-02, 3.76600e-03], + [ 2.06100e-03, 7.66900e-04, 1.97900e-03, 1.90300e-03]]) +# Reaction index: Chemkin #1190; RMG #11 +# Library reaction: primaryH2O2 +# Flux pairs: H2O(27), H_rad(19); H2O(27), OH_rad(18); + +# Reaction 1190 +three_body_reaction('H2O(27) + M <=> H_rad(19) + OH_rad(18) + M', [6.060000e+27, -3.312, 120.77], + efficiencies='CO(108):1.9 H2(23):3.0 H2O(27):0.0 N2:2.0 O2(16):0.0') +# Reaction index: Chemkin #1191; RMG #12 +# Library reaction: primaryH2O2 +# Flux pairs: H2O(27), H2O(27); H2O(27), H_rad(19); H2O(27), OH_rad(18); + +# Reaction 1191 +reaction('H2O(27) + H2O(27) <=> H_rad(19) + OH_rad(18) + H2O(27)', [1.000000e+26, -2.44, 120.16]) +# Reaction index: Chemkin #1192; RMG #13 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), O2(16); H_rad(19), H2O(27); OH_rad(18), H2O(27); + +# Reaction 1192 +reaction('O2(16) + H_rad(19) + OH_rad(18) <=> O2(16) + H2O(27)', [2.560000e+22, -1.835, 0.8]) +# Reaction index: Chemkin #1193; RMG #16 +# Library reaction: primaryH2O2 +# Flux pairs: OH_rad(18), H2O(27); OH_rad(18), O(26); + +# Reaction 1193 +reaction('OH_rad(18) + OH_rad(18) <=> O(26) + H2O(27)', [2.668000e+06, 1.82, -1.647]) +# Reaction index: Chemkin #1194; RMG #17 +# Library reaction: primaryH2O2 +# Flux pairs: hydroperoxyl(17), O2(16); OH_rad(18), H2O(27); + +# Reaction 1194 +reaction('OH_rad(18) + hydroperoxyl(17) <=> O2(16) + H2O(27)', [2.140000e+06, 1.65, 2.18]) +# Reaction index: Chemkin #1195; RMG #21 +# Library reaction: primaryH2O2 +# Flux pairs: H2O(27), hydroperoxyl(17); O(26), H_rad(19); + +# Reaction 1195 +reaction('O(26) + H2O(27) <=> H_rad(19) + hydroperoxyl(17)', [2.200000e+08, 2.0, 61.6]) +# Reaction index: Chemkin #1196; RMG #22 +# Library reaction: primaryH2O2 +# Flux pairs: H2O(27), hydroperoxyl(17); OH_rad(18), H2(23); + +# Reaction 1196 +reaction('OH_rad(18) + H2O(27) <=> hydroperoxyl(17) + H2(23)', [7.900000e+09, 0.43, 71.7]) +# Reaction index: Chemkin #1197; RMG #25 +# Library reaction: primaryH2O2 +# Flux pairs: H2O2(28), H2O(27); H_rad(19), OH_rad(18); + +# Reaction 1197 +reaction('H_rad(19) + H2O2(28) <=> OH_rad(18) + H2O(27)', [2.030000e+07, 2.02, 2.62]) +# Reaction index: Chemkin #1198; RMG #27 +# Library reaction: primaryH2O2 + +# Reaction 1198 +reaction('OH_rad(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27)', [1.740000e+12, 0.0, 0.318], + options='duplicate') +# Reaction index: Chemkin #1199; RMG #27 +# Library reaction: primaryH2O2 + +# Reaction 1199 +reaction('OH_rad(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27)', [7.590000e+13, 0.0, 7.269], + options='duplicate') +# Reaction index: Chemkin #1200; RMG #29 +# Library reaction: primaryH2O2 +# Flux pairs: OH_rad(18), H2O(27); H2(23), H_rad(19); + +# Reaction 1200 +reaction('OH_rad(18) + H2(23) <=> H_rad(19) + H2O(27)', [2.140000e+08, 1.52, 3.45]) +# Reaction index: Chemkin #1201; RMG #46 +# Library reaction: primaryH2O2 +# Flux pairs: O2(16), H2O(27); H2(23), O(26); + +# Reaction 1201 +reaction('O2(16) + H2(23) <=> O(26) + H2O(27)', [3.000000e+13, 0.0, 69.545]) +# Reaction index: Chemkin #1202; RMG #50 +# Library reaction: primaryH2O2 +# Flux pairs: H2O2(28), O2(16); O(26), H2O(27); + +# Reaction 1202 +reaction('O(26) + H2O2(28) <=> O2(16) + H2O(27)', [8.430000e+11, 0.0, 3.97]) +# Reaction index: Chemkin #1203; RMG #52 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), 2BF_radical_0(2); OH_rad(18), H2O(27); + +# Reaction 1203 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_0(2)', [2.917730e+00, 3.45, 2.293]) +# Reaction index: Chemkin #1204; RMG #58 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), C8H11O(10); OH_rad(18), H2O(27); + +# Reaction 1204 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + C8H11O(10)', [1.264830e+01, 3.646, 4.612]) +# Reaction index: Chemkin #1205; RMG #60 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), C8H11O(12); OH_rad(18), H2O(27); + +# Reaction 1205 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + C8H11O(12)', [3.943120e+00, 3.756, 4.509]) +# Reaction index: Chemkin #1206; RMG #62 +# Library reaction: 2BF_H_Abstraction +# Flux pairs: 2BF(1), C8H11O(14); OH_rad(18), H2O(27); + +# Reaction 1206 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + C8H11O(14)', [1.440600e+01, 3.778, 5.859]) +# Reaction index: Chemkin #1207; RMG #166 +# Library reaction: C2H4+O_Klipp2017 +# Flux pairs: C2H4(103), hcch(101); O(26), H2O(27); + +# Reaction 1207 +reaction('O(26) + C2H4(103) <=> H2O(27) + hcch(101)', [1.000000e+07, 0.0, 0.0]) +# Reaction index: Chemkin #1208; RMG #244 +# Library reaction: CurranPentane +# Flux pairs: P1_44(41), R1_44(40); OH_rad(18), H2O(27); + +# Reaction 1208 +reaction('OH_rad(18) + P1_44(41) <=> H2O(27) + R1_44(40)', [5.830000e+04, 2.6, 2.19]) +# Reaction index: Chemkin #1209; RMG #658 +# Library reaction: CurranPentane +# Flux pairs: IC3H7(176), C3H6(177); OH_rad(18), H2O(27); + +# Reaction 1209 +reaction('OH_rad(18) + IC3H7(176) <=> H2O(27) + C3H6(177)', [2.410000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1210; RMG #3273 +# Library reaction: FFCM1(-) +# Flux pairs: CH2CHO(73), CH2CO(107); OH_rad(18), H2O(27); + +# Reaction 1210 +reaction('OH_rad(18) + CH2CHO(73) <=> H2O(27) + CH2CO(107)', [1.200000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1211; RMG #3278 +# Library reaction: FFCM1(-) +# Flux pairs: CH3CO(104), CH2CO(107); OH_rad(18), H2O(27); + +# Reaction 1211 +reaction('OH_rad(18) + CH3CO(104) <=> H2O(27) + CH2CO(107)', [1.200000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1212; RMG #3297 +# Library reaction: NOx2018 +# Flux pairs: CH2O(86), CO(108); OH_rad(18), H_rad(19); OH_rad(18), H2O(27); + +# Reaction 1212 +pdep_arrhenius('OH_rad(18) + CH2O(86) <=> H_rad(19) + H2O(27) + CO(108)', + [(0.04, 'atm'), 7.000000e+10, 0.911, 8.646], + [(1.0, 'atm'), 7.200000e+10, 0.892, 9.31], + [(10.0, 'atm'), 8.400000e+10, 0.879, 9.843]) +# Reaction index: Chemkin #1213; RMG #3332 +# Library reaction: NOx2018 +# Flux pairs: C2H5(127), C2H4(103); OH_rad(18), H2O(27); + +# Reaction 1213 +pdep_arrhenius('OH_rad(18) + C2H5(127) <=> H2O(27) + C2H4(103)', + [(0.001, 'atm'), 1.300000e+19, -1.96, 0.273], + [(0.01, 'atm'), 1.200000e+19, -1.953, 0.239], + [(0.1, 'atm'), 4.100000e+19, -2.101, 0.625], + [(1.0, 'atm'), 7.900000e+22, -2.989, 3.863], + [(10.0, 'atm'), 2.800000e+24, -3.329, 7.749], + [(100.0, 'atm'), 4.700000e+18, -1.581, 7.999]) +# Reaction index: Chemkin #1214; RMG #4271 +# Library reaction: JetSurF2.0 +# Flux pairs: H2O(27), H2O(27); H_rad(19), H2(23); H_rad(19), H2(23); +# H_rad(19)+H_rad(19)+H2O(27)<=>H2(23)+H2O(27) 5.624000e+19 -1.250 0.000 +# Reaction index: Chemkin #1215; RMG #4317 +# Library reaction: JetSurF2.0 +# Flux pairs: NC3H7(175), C3H6(177); OH_rad(18), H2O(27); + +# Reaction 1214 +reaction('OH_rad(18) + NC3H7(175) <=> H2O(27) + C3H6(177)', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1216; RMG #4348 +# Library reaction: JetSurF2.0 +# Flux pairs: PC4H9(264), C4H8-1(270); OH_rad(18), H2O(27); + +# Reaction 1215 +reaction('OH_rad(18) + PC4H9(264) <=> H2O(27) + C4H8-1(270)', [2.400000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1217; RMG #16957 +# Template reaction: H_Abstraction +# Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_2(6); +# From training reaction 3104 used for C/H2/NonDeC;O_pri_rad +# Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1216 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_2(6)', [1.400115e+07, 1.6, 0.471]) +# Reaction index: Chemkin #1218; RMG #16958 +# Template reaction: H_Abstraction +# Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_1(4); +# From training reaction 3104 used for C/H2/NonDeC;O_pri_rad +# Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1217 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_1(4)', [1.400115e+07, 1.6, 0.471]) +# Reaction index: Chemkin #1219; RMG #16959 +# Template reaction: H_Abstraction +# Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1218 +reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_3(8)', [6.700000e+01, 3.475, -2.8]) +# Reaction index: Chemkin #1220; RMG #18506 +# PDep reaction: PDepNetwork #180 +# Flux pairs: 2BF(1), 2BF_radical_3(8); OH_rad(18), H2O(27); + +# Reaction 1219 +chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.56300e-01, -3.97800e-01, -1.80300e-01, -3.87600e-02], + [ 8.42700e+00, 2.45300e-01, 1.06500e-01, 1.55800e-02], + [ 2.62700e-01, 1.03100e-01, 3.58800e-02, 2.48700e-03], + [ 1.02000e-01, 1.42400e-02, 9.25800e-03, 4.67600e-03], + [ 7.30700e-02, 1.30200e-02, 8.28700e-03, 2.91500e-03], + [ 1.70200e-02, 4.62400e-04, 2.35800e-03, 1.73100e-03]]) +# Reaction index: Chemkin #1221; RMG #23627 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), H2O(27); C8H12O2(2871), C8H10O(1422); + +# Reaction 1220 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.93700e+01, -3.10400e-01, -2.91100e-01, 3.15000e-02], + [ 2.21800e+01, 1.54700e+00, -2.99500e-02, -8.92600e-02], + [-6.47500e-01, 5.01700e-01, 1.21300e-01, -2.51500e-02], + [-4.82800e-01, 8.36600e-02, 5.97100e-02, 1.63900e-02], + [-2.13200e-01, -1.03700e-03, 2.95100e-03, 1.03700e-02], + [-6.03500e-02, -1.05000e-02, -9.93600e-04, 9.58700e-04]]) +# Reaction index: Chemkin #1222; RMG #23836 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), H2O(27); C8H12O2(3210), C8H10O(1422); + +# Reaction 1221 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.74600e+01, -1.01000e+00, -2.99300e-01, -1.11500e-02], + [ 2.21700e+01, 1.15900e+00, 1.01900e-01, -2.99600e-02], + [-1.56500e-01, 1.81600e-01, 2.92300e-02, 8.39000e-03], + [-2.34500e-01, 2.34700e-02, -4.19200e-03, 2.21000e-02], + [-1.50600e-01, 4.39300e-02, -1.90500e-02, 7.32500e-03], + [-8.78200e-02, 5.71800e-02, -7.19900e-03, -4.36800e-03]]) +# Reaction index: Chemkin #1223; RMG #23877 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), H2O(27); C8H12O2(2847), C8H10O(1422); + +# Reaction 1222 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.05600e+01, -5.99600e-01, -4.42300e-01, -2.00600e-02], + [ 2.27100e+01, 1.59700e+00, 1.95200e-02, -6.07600e-02], + [-8.98000e-01, 3.84900e-01, 9.06700e-02, -2.22600e-02], + [-6.09500e-01, 5.80300e-02, 5.22600e-02, 1.57100e-02], + [-3.19000e-01, 2.30800e-02, 1.03600e-02, 1.09100e-02], + [-1.39200e-01, 1.80300e-02, 4.74600e-03, -6.16000e-04]]) +# Reaction index: Chemkin #1224; RMG #23918 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), H2O(27); C8H12O2(3189), C8H10O(1422); + +# Reaction 1223 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.90500e+00, 9.01000e-01, -2.76800e-01, -1.39800e-02], + [ 9.21900e+00, 1.01300e+00, 1.45900e-01, -3.51700e-02], + [-4.17000e-01, 6.33000e-02, 6.53900e-02, 4.49900e-03], + [-2.38900e-01, -6.85000e-02, 2.12800e-02, 2.08000e-02], + [-1.09100e-01, -1.86800e-02, -4.97700e-03, 8.38700e-03], + [-5.54600e-02, 2.30600e-02, -2.53800e-03, -2.68900e-03]]) +# Reaction index: Chemkin #1225; RMG #23959 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), H2O(27); C8H12O2(3601), C8H10O(1422); + +# Reaction 1224 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44300e+01, 8.29000e-01, -2.91800e-01, -1.45600e-02], + [ 1.37600e+01, 1.00500e+00, 1.33400e-01, -3.65600e-02], + [-3.46000e-01, 9.20200e-02, 6.34500e-02, 9.12300e-04], + [-3.24800e-01, -5.20700e-02, 2.62800e-02, 1.76000e-02], + [-2.01700e-01, -1.73600e-02, 2.01200e-04, 8.86200e-03], + [-8.13800e-02, 1.89600e-02, -1.82100e-03, -9.97900e-04]]) +# Reaction index: Chemkin #1226; RMG #24116 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), H2O(27); C8H12O2(3525), C8H10O(1422); + +# Reaction 1225 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.82600e+01, 9.30700e-01, -1.94500e-01, -4.39600e-04], + [ 2.22000e+01, 7.99300e-01, 6.73100e-03, -5.55600e-02], + [-3.20000e-01, 1.67000e-01, 6.33900e-02, 2.45400e-03], + [-1.22200e-01, -4.57300e-02, 3.49700e-02, 1.62300e-02], + [-8.47100e-02, -2.52600e-02, 5.66400e-03, 7.68500e-03], + [-9.42800e-02, 1.98800e-02, -2.03100e-04, -1.47900e-04]]) +# Reaction index: Chemkin #1227; RMG #25475 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), H2O(27); C8H12O2(4192), C8H10O(1422); + +# Reaction 1226 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.92800e+01, -4.43100e-01, -3.99500e-01, 4.07500e-02], + [ 2.27900e+01, 1.36700e+00, -7.37100e-02, -8.52300e-02], + [-3.18600e-01, 2.61600e-01, 1.02300e-01, -2.04600e-02], + [-2.58900e-01, -5.34300e-02, 5.09600e-02, 1.65100e-02], + [-1.40400e-01, -7.03500e-03, 1.39400e-04, 8.26500e-03], + [-9.06400e-02, 5.11300e-02, -3.49300e-03, -3.57600e-03]]) +# Reaction index: Chemkin #1228; RMG #54386 +# PDep reaction: PDepNetwork #737 +# Flux pairs: C8H13O2(2655), H2O(27); C8H13O2(2655), 2BF_radical_3(8); + +# Reaction 1227 +chebyshev_reaction('C8H13O2(2655) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.15300e+01, 1.43400e+00, -2.26700e-01, -3.34400e-02], + [ 1.76800e+01, 2.03400e-01, 9.28500e-02, 1.11000e-02], + [-3.21800e-01, 1.92200e-01, 4.93500e-02, -6.91100e-03], + [-1.71800e-01, 7.81900e-02, 1.94700e-02, 6.35800e-04], + [-9.25500e-02, 3.54500e-02, 1.33000e-02, 2.22700e-03], + [-4.33600e-02, 1.95700e-03, 5.89100e-03, 2.73400e-03]]) +# Reaction index: Chemkin #1229; RMG #55337 +# PDep reaction: PDepNetwork #215 +# Flux pairs: C8H13O2(2658), H2O(27); C8H13O2(2658), 2BF_radical_3(8); + +# Reaction 1228 +chebyshev_reaction('C8H13O2(2658) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.01300e+01, -2.77900e-01, -4.25000e-01, -4.83600e-02], + [ 1.95000e+01, 1.18500e+00, 7.35400e-02, 9.39100e-03], + [ 1.27300e-01, 4.13200e-01, 1.93100e-02, -2.87900e-02], + [-1.08400e-01, 1.57800e-01, 4.20100e-02, -1.30600e-02], + [-8.56600e-02, 1.07600e-01, 3.82100e-02, -1.17200e-03], + [-6.36800e-02, 3.45000e-02, 2.02600e-02, 2.75500e-03]]) +# Reaction index: Chemkin #1230; RMG #55421 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), H2O(27); C8H13O2(2841), 2BF_radical_3(8); + +# Reaction 1229 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97100e+01, 9.80300e-02, -2.82200e-01, -2.95000e-02], + [ 1.92900e+01, 8.50700e-01, -1.15000e-02, 1.20900e-02], + [ 7.25900e-02, 3.69000e-01, 1.05900e-02, -2.63000e-02], + [-9.92000e-02, 1.64000e-01, 2.76300e-02, -1.26200e-02], + [-1.00800e-01, 1.01000e-01, 2.67400e-02, -2.19700e-03], + [-7.28400e-02, 3.58200e-02, 1.72700e-02, 1.70400e-04]]) +# Reaction index: Chemkin #1231; RMG #55795 +# PDep reaction: PDepNetwork #738 +# Flux pairs: C8H13O2(2692), H2O(27); C8H13O2(2692), 2BF_radical_3(8); + +# Reaction 1230 +chebyshev_reaction('C8H13O2(2692) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.56600e+01, 1.58000e+00, -1.97500e-01, -4.91100e-02], + [ 1.82400e+01, 2.33100e-01, 1.02400e-01, 1.59200e-02], + [ 2.37100e-02, 9.54400e-02, 3.22900e-02, 1.08100e-03], + [-1.47000e-01, 2.66200e-02, 1.57100e-02, 6.99900e-03], + [-1.00500e-01, 2.31800e-02, 1.36900e-02, 5.06200e-03], + [-2.12100e-02, 3.50300e-03, 3.97600e-03, 2.34400e-03]]) +# Reaction index: Chemkin #1232; RMG #56177 +# PDep reaction: PDepNetwork #739 +# Flux pairs: C8H13O2(10272), H2O(27); C8H13O2(10272), 2BF_radical_3(8); + +# Reaction 1231 +chebyshev_reaction('C8H13O2(10272) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.61000e+01, 4.01400e-01, -2.36600e-01, -2.69900e-02], + [ 1.64900e+01, 1.05200e+00, -9.10900e-03, 1.09800e-03], + [ 6.76000e-02, 3.29500e-01, 5.54400e-02, -3.09700e-02], + [-1.74500e-02, 6.30600e-02, 6.45400e-02, -5.88400e-03], + [ 5.17000e-02, 3.38200e-02, 3.19400e-02, 1.03700e-02], + [ 3.07200e-03, 1.05300e-02, 8.76900e-03, 7.85000e-03]]) +# Reaction index: Chemkin #1233; RMG #62366 +# PDep reaction: PDepNetwork #798 +# Flux pairs: C8H10O(1422), C7H12O(3335); H2O(27), CO(108); + +# Reaction 1232 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.44200e+01, -2.42100e+00, -2.71000e-01, -1.06000e-02], + [ 2.78700e+01, 1.20800e+00, 9.96600e-02, -2.19000e-02], + [ 3.52300e-01, 2.89000e-01, 1.47800e-03, 2.91100e-02], + [-4.58900e-01, 1.12300e-01, -3.18600e-02, 6.99900e-03], + [-2.65300e-01, 7.53400e-02, -8.25600e-04, -1.36800e-02], + [-6.52900e-02, 4.14500e-02, 2.37700e-02, -5.79800e-03]]) +# Reaction index: Chemkin #1234; RMG #62077 +# Template reaction: Disproportionation +# Flux pairs: OH_rad(18), H2O(27); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + +# Reaction 1233 +reaction('OH_rad(18) + PB8(20) <=> H2O(27) + 2BF(1)', [1.707650e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1235; RMG #62078 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1234 +reaction('OH_rad(18) + PB9(21) <=> H2O(27) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1236; RMG #62079 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1235 +reaction('OH_rad(18) + PB10(22) <=> H2O(27) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1237; RMG #62080 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1236 +reaction('OH_rad(18) + C8H13O(1335) <=> H2O(27) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1238; RMG #62264 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1237 +reaction('OH_rad(18) + 2BF_radical_3(8) <=> H2O(27) + C8H10O(1422)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1239; RMG #62265 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1238 +reaction('OH_rad(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1422)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1240; RMG #62361 +# PDep reaction: PDepNetwork #798 +# Flux pairs: H2O(27), C8H12O2(3461); C8H10O(1422), C8H12O2(3461); + +# Reaction 1239 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.66600e+01, 7.41400e-01, -3.95200e-01, -6.21000e-02], + [ 2.13200e+01, 1.11300e+00, 2.20400e-01, -9.30500e-03], + [-3.26100e-01, -2.07300e-02, 4.37200e-02, 8.00300e-03], + [-4.02100e-01, -7.29700e-02, 1.53200e-02, 2.17000e-02], + [-2.33500e-01, 4.88600e-03, -2.71900e-04, 8.17000e-03], + [-1.13300e-01, 3.31000e-02, 1.91100e-03, -3.97300e-03]]) +# Reaction index: Chemkin #1241; RMG #62363 +# PDep reaction: PDepNetwork #798 +# Flux pairs: H2O(27), C8H12O2(3585); C8H10O(1422), C8H12O2(3585); + +# Reaction 1240 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.28700e+01, 1.16400e+00, -2.02200e-01, 3.34300e-03], + [ 2.35500e+01, 8.29300e-01, 9.87900e-02, -5.51800e-02], + [ 4.53900e-01, 4.07800e-02, 9.06100e-02, 2.22900e-02], + [-1.50400e-01, -8.71300e-02, 5.72900e-04, 2.41300e-02], + [-1.37300e-01, -9.89000e-03, -1.66700e-02, 1.78200e-04], + [-7.32700e-02, 2.69200e-02, 2.32500e-03, -5.59500e-03]]) +# Reaction index: Chemkin #1242; RMG #62364 +# PDep reaction: PDepNetwork #798 +# Flux pairs: C8H10O(1422), 2BF_radical_3(8); H2O(27), OH_rad(18); + +# Reaction 1241 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.90400e+01, -7.66600e-01, -2.38500e-01, -1.36000e-02], + [ 2.54600e+01, 7.88400e-01, 1.69000e-01, -3.35400e-02], + [ 2.50400e-01, -2.98200e-03, 6.17400e-02, 2.42900e-02], + [-1.56800e-01, -6.82200e-02, -7.22400e-03, 1.96600e-02], + [-1.21800e-01, -3.32300e-03, -1.20500e-02, -2.92300e-03], + [-6.47500e-02, 2.35300e-02, 5.36500e-03, -4.13800e-03]]) +# Reaction index: Chemkin #1243; RMG #62365 +# PDep reaction: PDepNetwork #798 +# Flux pairs: C8H10O(1422), C8H11O(14); H2O(27), OH_rad(18); + +# Reaction 1242 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.27800e+01, -4.10500e-01, -2.13600e-01, -6.45700e-02], + [ 3.33700e+01, 4.30500e-01, 2.03800e-01, 4.42100e-02], + [-7.70600e-01, -3.30400e-02, 9.75000e-04, 1.42700e-02], + [-3.59800e-01, -2.96200e-02, -1.44200e-02, -1.72300e-03], + [-1.91300e-01, 1.10600e-02, 3.51300e-03, -7.99000e-04], + [-7.19800e-02, 1.47900e-02, 7.85700e-03, 2.00300e-03]]) +# Reaction index: Chemkin #1244; RMG #75525 +# PDep reaction: PDepNetwork #510 +# Flux pairs: C8H10O(8231), C8H10O(1422); + +# Reaction 1243 +chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.58400e+01, 1.29000e+00, -4.59700e-01, -5.10900e-02], + [ 2.23200e+01, 1.33900e+00, 1.14400e-01, -4.43900e-02], + [-1.08700e+00, 2.86300e-01, 6.28900e-02, -1.18500e-02], + [-5.60400e-01, 3.00900e-02, 4.18400e-02, 2.22800e-02], + [-2.19900e-01, 1.66500e-02, 8.30500e-03, 1.33200e-02], + [-8.29000e-02, 3.17800e-02, -3.65100e-03, 5.33100e-04]]) +# Reaction index: Chemkin #1245; RMG #62947 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C8H10O(1422), C8H10O(8367); + +# Reaction 1244 +chebyshev_reaction('C8H10O(1422) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.35800e+01, -1.23700e+00, -3.61900e-01, -7.96900e-02], + [ 2.18700e+01, 1.89800e+00, -1.37000e-01, 9.02200e-03], + [ 4.15200e-01, 6.63500e-01, -8.72200e-02, -1.14000e-02], + [-4.35400e-01, 9.93900e-02, 5.64800e-02, 5.48400e-03], + [-3.67200e-01, -7.06300e-03, 6.11000e-02, 7.65500e-03], + [-1.17600e-01, 5.87300e-02, 8.33200e-03, -1.50000e-03]]) +# Reaction index: Chemkin #1246; RMG #6271 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1346); + +# Reaction 1245 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.80700e+01, 8.84400e-02, -3.13300e-01, 5.27700e-02], + [ 3.99500e+01, 1.44000e+00, 1.06600e-01, -8.52600e-02], + [-6.71900e-01, 6.71000e-01, 2.48500e-01, 3.86800e-02], + [-1.26500e-01, 4.86900e-02, 4.19000e-02, -3.60500e-03], + [ 1.61300e-01, -1.44800e-01, -7.82800e-02, -3.16400e-02], + [ 1.63700e-01, -1.28100e-01, -5.85000e-02, -6.62500e-03]]) +# Reaction index: Chemkin #1247; RMG #63537 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(14); + +# Reaction 1246 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.46200e+00, 1.23700e+00, -2.77800e-01, 4.28800e-02], + [ 4.29000e+00, 1.19300e+00, -9.55000e-02, -4.62600e-02], + [-8.21100e-01, 6.08200e-01, 2.83800e-02, -4.85200e-02], + [-4.67600e-01, 3.07300e-01, 3.18000e-02, -1.59600e-02], + [-2.28300e-01, 1.14600e-01, 2.55200e-02, -8.95900e-04], + [-8.19000e-02, 7.53700e-03, 2.11900e-02, 2.29500e-03]]) +# Reaction index: Chemkin #1248; RMG #63775 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), 2BF_radical_0(2); + +# Reaction 1247 +chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.64800e+00, 7.01700e-01, -6.78800e-01, 2.32700e-03], + [ 6.54600e+00, 1.58600e+00, 4.08500e-02, -7.42100e-02], + [-5.90700e-01, 7.02200e-01, 1.44000e-01, -4.82300e-02], + [-4.23900e-01, 3.17600e-01, 8.09900e-02, -1.21100e-02], + [-1.59100e-01, 6.80900e-02, 3.34000e-02, 7.41600e-03], + [-4.53000e-02, -3.37400e-02, 1.71100e-02, 9.05000e-03]]) +# Reaction index: Chemkin #1249; RMG #63776 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), 2BF_radical_1(4); + +# Reaction 1248 +chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.23400e+00, 9.69300e-01, -4.52800e-01, -5.59200e-03], + [ 4.75100e+00, 1.47800e+00, 3.81400e-02, -2.30400e-02], + [-7.35400e-01, 5.63800e-01, 3.79600e-02, -3.56700e-02], + [-4.15000e-01, 3.05900e-01, 3.99300e-02, -1.47600e-02], + [-2.21300e-01, 1.27000e-01, 3.53300e-02, 2.01900e-03], + [-9.44600e-02, 5.40700e-03, 2.15600e-02, 3.63600e-03]]) +# Reaction index: Chemkin #1250; RMG #63777 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), 2BF_radical_2(6); + +# Reaction 1249 +chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.92600e-01, 5.52000e-02, -1.66100e-01, 7.46100e-02], + [ 5.01600e+00, 1.41400e+00, -2.36900e-01, -3.63800e-02], + [-8.02900e-01, 7.54600e-01, -3.11200e-02, -5.09500e-02], + [-4.36400e-01, 3.76100e-01, 8.88600e-03, -1.27400e-02], + [-1.82400e-01, 1.62400e-01, 1.86700e-02, -6.92900e-03], + [-6.75600e-02, 3.36200e-02, 2.02300e-02, -5.19800e-03]]) +# Reaction index: Chemkin #1251; RMG #63778 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), 2BF_radical_3(8); + +# Reaction 1250 +chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.12600e-01, -2.09000e-01, -3.70800e-01, 3.35700e-02], + [ 5.34300e+00, 1.83300e+00, -1.79200e-01, -5.10100e-02], + [-6.87400e-01, 7.70000e-01, 5.15600e-02, -5.40300e-02], + [-3.16000e-01, 2.74700e-01, 6.32600e-02, -1.22900e-02], + [-1.18400e-01, 8.59800e-02, 2.21400e-02, 8.21400e-03], + [-6.52300e-02, 2.06200e-02, 3.11400e-03, 6.28500e-03]]) +# Reaction index: Chemkin #1252; RMG #63779 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(10); + +# Reaction 1251 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.78400e+00, 1.48100e+00, -4.43700e-01, -1.11800e-02], + [ 6.48700e+00, 1.37000e+00, 1.08900e-02, -3.39400e-02], + [-6.64000e-01, 5.50200e-01, 1.14100e-01, -3.57700e-02], + [-3.74800e-01, 2.11200e-01, 5.88500e-02, -7.74700e-03], + [-9.63800e-02, 3.95800e-02, 2.01000e-02, 2.29100e-03], + [-2.78100e-02, -2.39300e-02, 1.43700e-02, 4.62700e-03]]) +# Reaction index: Chemkin #1253; RMG #63780 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(12); + +# Reaction 1252 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.52300e+00, -3.84200e-01, -1.97900e-01, 2.75300e-03], + [ 8.69900e+00, 2.91300e+00, -2.14400e-01, -1.20800e-01], + [ 1.09700e-02, 7.10200e-01, -7.03200e-02, -4.01600e-03], + [-3.19600e-01, -1.95800e-02, 3.71800e-02, 6.49400e-02], + [-1.24400e-01, 2.33900e-02, 8.99400e-02, 5.25100e-03], + [-4.82900e-02, 2.02500e-02, 3.53600e-02, -2.94600e-02]]) +# Reaction index: Chemkin #1254; RMG #9065 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C8H11O(1346); NC3H7(175), H_rad(19); + +# Reaction 1253 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.45500e+01, -1.10500e+00, -7.36400e-02, 3.85300e-02], + [ 1.72500e+01, 1.10800e+00, 5.27500e-02, -1.69200e-02], + [-1.37600e-02, 2.86800e-01, 5.76400e-02, -3.05100e-02], + [ 3.24000e-01, -1.78800e-01, -1.50100e-02, -1.03000e-02], + [ 6.98400e-02, -1.79300e-01, -4.09600e-02, 1.30800e-02], + [-1.09300e-01, -1.71200e-02, -9.23100e-04, 1.38800e-02]]) +# Reaction index: Chemkin #1255; RMG #9363 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1346); + +# Reaction 1254 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.28200e+01, 1.16100e-01, -4.08900e-01, -2.38300e-02], + [ 2.32000e+01, 1.63200e+00, 2.88300e-01, 1.76200e-02], + [-6.18700e-01, 3.37300e-01, 1.04000e-01, 4.46800e-04], + [ 4.34500e-02, -6.61800e-03, 3.12100e-02, -1.01600e-02], + [ 1.86300e-01, -1.48200e-02, -7.63500e-03, -6.14200e-03], + [ 1.21500e-01, -2.62600e-02, -2.26600e-02, -4.21700e-03]]) +# Reaction index: Chemkin #1256; RMG #9531 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1346); + +# Reaction 1255 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.30200e+01, 9.18600e-01, -7.78200e-02, 4.08200e-02], + [ 1.44300e+01, 1.09400e+00, 5.92900e-02, -2.05400e-02], + [ 4.67400e-01, 2.71000e-01, 5.47400e-02, -3.09700e-02], + [ 2.93600e-01, -1.79100e-01, -1.54500e-02, -7.39000e-03], + [ 3.04100e-02, -1.74900e-01, -3.91800e-02, 1.36300e-02], + [-7.04100e-02, -1.42900e-02, -9.21600e-04, 1.22000e-02]]) +# Reaction index: Chemkin #1257; RMG #10822 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1346); + +# Reaction 1256 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.37300e+00, 6.20600e-01, -2.53500e-01, -8.64200e-03], + [ 7.26000e+00, 1.17200e+00, 1.17100e-01, -6.40500e-03], + [-1.52900e-01, 2.92700e-01, 9.57500e-02, -1.25700e-02], + [ 8.44800e-02, -1.23800e-02, 5.77000e-02, 6.89400e-03], + [ 1.95200e-01, -4.05500e-02, -2.02100e-03, 1.07400e-02], + [ 1.71900e-01, -3.07700e-02, -2.54400e-02, -1.72700e-03]]) +# Reaction index: Chemkin #1258; RMG #11481 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1346); + +# Reaction 1257 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74700e+01, 3.55900e-01, -3.11600e-01, -3.12600e-02], + [ 2.05100e+01, 9.42700e-01, 4.54400e-02, 7.07600e-03], + [-1.39100e+00, 3.01200e-01, 5.90400e-02, -1.95300e-02], + [-6.20400e-01, 7.55700e-02, 6.06900e-02, -5.48000e-03], + [-3.15500e-01, 4.96600e-02, 2.93300e-02, 9.67000e-03], + [-1.32400e-01, 3.84400e-02, 6.78800e-03, 6.43900e-03]]) +# Reaction index: Chemkin #1259; RMG #12161 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1346); + +# Reaction 1258 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44300e+01, 7.11900e-01, -1.58500e-01, 2.55200e-02], + [ 1.45500e+01, 8.33100e-01, -4.49200e-02, -3.65300e-02], + [-1.33800e+00, 3.16500e-01, 7.21900e-02, -2.64700e-02], + [-5.81500e-01, 4.76200e-02, 6.95100e-02, 2.19600e-03], + [-2.25000e-01, 3.60700e-03, 1.90800e-02, 1.31500e-02], + [-6.05000e-02, 9.81200e-03, -2.90800e-03, 5.48700e-03]]) +# Reaction index: Chemkin #1260; RMG #63781 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(1442); + +# Reaction 1259 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.54700e+00, -2.29000e-01, -2.53500e-01, 8.47700e-02], + [ 6.10600e+00, 1.54200e+00, -1.97800e-01, -5.38400e-02], + [-4.33500e-01, 7.75800e-01, -2.62400e-02, -5.51200e-02], + [-3.73600e-01, 3.95000e-01, 9.07400e-03, -1.71800e-02], + [-2.22800e-01, 1.67700e-01, 2.21400e-02, -4.41900e-03], + [-1.03500e-01, 3.38700e-02, 2.26800e-02, -2.14300e-03]]) +# Reaction index: Chemkin #1261; RMG #63782 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(1433); + +# Reaction 1260 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.55500e-01, -4.95900e-01, -4.34600e-01, 1.88900e-02], + [ 4.79600e+00, 1.65800e+00, -1.56500e-01, -4.30500e-02], + [-8.58600e-01, 8.56000e-01, 1.35600e-02, -4.67800e-02], + [-4.10800e-01, 4.39600e-01, 3.57500e-02, -1.15200e-02], + [-1.74600e-01, 1.60900e-01, 2.42600e-02, -2.46400e-03], + [-8.10000e-02, 1.44400e-02, 1.71300e-02, -1.92500e-03]]) +# Reaction index: Chemkin #1262; RMG #14755 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(1346), C8H12O(1339); +# Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1261 +reaction('hydroperoxyl(17) + C8H11O(1346) <=> O2(16) + C8H12O(1339)', [6.080974e-02, 4.001, 0.885]) +# Reaction index: Chemkin #1263; RMG #14793 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1346); + +# Reaction 1262 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.48700e+01, 6.04100e-01, -1.64000e-01, 3.00900e-02], + [ 2.80000e+01, 7.05800e-01, -7.55600e-02, -2.83100e-02], + [-1.53300e+00, 2.90100e-01, 4.54400e-02, -2.97200e-02], + [-5.53100e-01, 7.76400e-02, 5.87700e-02, -7.33300e-03], + [-2.49400e-01, 3.88500e-02, 2.16000e-02, 6.26600e-03], + [-1.32200e-01, 3.24500e-02, 2.35400e-03, 3.87500e-03]]) +# Reaction index: Chemkin #1264; RMG #63786 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), C5H5O(1326); + +# Reaction 1263 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.59400e+00, -8.23900e-01, -4.54800e-01, -9.46700e-03], + [ 5.42400e+00, 1.61400e+00, 6.03100e-02, -2.99100e-02], + [-6.35800e-01, 5.48600e-01, 6.26400e-02, -3.83700e-02], + [-2.84800e-01, 2.54400e-01, 5.60100e-02, -1.17400e-02], + [-9.06700e-02, 8.22900e-02, 4.02800e-02, 6.69600e-03], + [-3.41000e-02, -2.13000e-02, 2.03700e-02, 6.85400e-03]]) +# Reaction index: Chemkin #1265; RMG #16703 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1346); + +# Reaction 1264 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.95700e+01, -6.79700e-01, -3.46300e-01, 6.15900e-02], + [ 2.76300e+01, 1.11600e+00, -2.89900e-02, -4.17600e-02], + [-1.22900e+00, 6.83000e-01, 3.99000e-02, -3.26800e-02], + [-4.98200e-01, 1.49800e-01, 1.09700e-01, -7.06600e-03], + [-1.83800e-01, 7.28700e-02, 5.19200e-02, 4.94100e-03], + [-2.95100e-02, 7.71900e-02, 7.57700e-03, 4.82000e-03]]) +# Reaction index: Chemkin #1266; RMG #21956 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(1346); + +# Reaction 1265 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.82000e+01, 4.67700e-01, -1.23300e-01, 1.33100e-02], + [ 3.87200e+01, 6.73600e-01, -8.34300e-02, -1.22900e-02], + [-1.51400e+00, 3.68800e-01, -9.67400e-03, -1.42600e-02], + [-2.42500e-01, 8.54300e-02, 4.92500e-02, -1.78800e-02], + [-1.95000e-01, 2.24300e-02, 3.03700e-02, 2.00100e-03], + [-1.29300e-01, 1.72700e-02, 5.09100e-03, 5.26100e-03]]) +# Reaction index: Chemkin #1267; RMG #21991 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(1346); + +# Reaction 1266 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.17300e+01, 1.98900e+00, -7.25400e-03, -3.89600e-03], + [ 4.03000e+01, 7.05300e-03, 4.96900e-03, 2.83600e-03], + [-7.34000e-01, 5.01600e-03, 3.37000e-03, 1.77100e-03], + [-2.84700e-01, -1.65200e-03, -1.29800e-03, -8.63000e-04], + [-2.38100e-01, 2.20800e-03, 1.40700e-03, 6.70800e-04], + [-8.82600e-02, -7.70600e-04, -4.82900e-04, -2.12900e-04]]) +# Reaction index: Chemkin #1268; RMG #22026 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(1346); + +# Reaction 1267 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.28600e+01, 1.95400e+00, -2.99800e-02, -1.48200e-02], + [ 4.16700e+01, -4.27100e-02, -2.69300e-02, -1.25200e-02], + [-1.52600e+00, 1.17700e-02, 8.13000e-03, 4.40900e-03], + [-6.51000e-01, 3.19500e-02, 2.02400e-02, 9.40600e-03], + [-2.88600e-01, 2.75400e-02, 1.71100e-02, 7.68300e-03], + [-7.84000e-02, 5.74400e-03, 3.18300e-03, 1.10500e-03]]) +# Reaction index: Chemkin #1269; RMG #22838 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(1346); + +# Reaction 1268 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.04000e+01, 1.98900e+00, -7.44500e-03, -4.10000e-03], + [ 2.64200e+01, 1.02100e-02, 7.02000e-03, 3.84900e-03], + [-1.41900e+00, 3.35500e-03, 2.31800e-03, 1.28300e-03], + [-1.17200e-01, -4.27200e-03, -2.91500e-03, -1.57400e-03], + [-1.01200e-01, 2.31200e-03, 1.56700e-03, 8.33900e-04], + [-6.71300e-02, -1.52900e-04, -9.97700e-05, -4.89500e-05]]) +# Reaction index: Chemkin #1270; RMG #23071 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(1346); + +# Reaction 1269 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.60000e+01, 1.98900e+00, -7.82600e-03, -4.30900e-03], + [ 3.15400e+01, 1.03400e-02, 7.10400e-03, 3.89200e-03], + [-1.19800e+00, 3.64500e-03, 2.51700e-03, 1.39300e-03], + [-2.05900e-01, -4.14900e-03, -2.82700e-03, -1.52300e-03], + [-2.31200e-01, 2.46400e-03, 1.67000e-03, 8.89500e-04], + [-1.13400e-01, -2.00000e-04, -1.32000e-04, -6.64400e-05]]) +# Reaction index: Chemkin #1271; RMG #24498 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(1346); + +# Reaction 1270 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.41900e+01, 1.68300e+00, -1.81200e-01, -6.76100e-02], + [ 4.12600e+01, 2.03900e-01, 9.92700e-02, 2.06700e-02], + [-1.61500e+00, -6.07600e-03, 7.56900e-03, 1.24200e-02], + [-5.52800e-01, 1.54300e-03, 3.45500e-03, 4.29200e-03], + [-2.39600e-01, 3.34100e-02, 1.83400e-02, 6.20300e-03], + [-1.25500e-01, 1.67200e-02, 9.44300e-03, 3.21500e-03]]) +# Reaction index: Chemkin #1272; RMG #25755 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(1346); + +# Reaction 1271 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.84700e+01, 1.58100e+00, -2.27400e-01, -7.55000e-02], + [ 4.21200e+01, 4.97400e-02, 2.85200e-02, 7.90700e-03], + [-1.89400e+00, -9.56100e-02, -3.40800e-02, 3.88300e-03], + [-6.34200e-01, -6.96300e-03, -1.64900e-03, 1.60700e-03], + [-4.27800e-01, 7.19100e-02, 3.49100e-02, 7.80700e-03], + [-2.01300e-01, 5.45300e-02, 2.50300e-02, 4.43900e-03]]) +# Reaction index: Chemkin #1273; RMG #47130 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), C8H12O(1339); C8H11O(1346), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 1272 +reaction('C8H11O(1346) + PB8(20) <=> 2BF(1) + C8H12O(1339)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #1274; RMG #47137 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), C8H12O(1339); C8H11O(1346), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1273 +reaction('C8H11O(1346) + PB9(21) <=> 2BF(1) + C8H12O(1339)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1275; RMG #47144 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), C8H12O(1339); C8H11O(1346), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1274 +reaction('C8H11O(1346) + PB10(22) <=> 2BF(1) + C8H12O(1339)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1276; RMG #47151 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), C8H12O(1339); C8H11O(1346), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1275 +reaction('C8H11O(1346) + C8H13O(1335) <=> 2BF(1) + C8H12O(1339)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1277; RMG #57437 +# PDep reaction: PDepNetwork #760 +# Flux pairs: C7H12O(3335), C8H11O(1346); CO(108), OH_rad(18); + +# Reaction 1276 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.44900e+01, -1.36100e+00, -1.20300e-01, 1.07900e-02], + [ 4.08200e+01, 8.85300e-01, -5.03700e-02, -2.39800e-02], + [-9.77200e-01, 4.09600e-01, 3.22700e-02, -1.55000e-02], + [-1.66500e-01, 2.44100e-02, 7.52300e-02, -7.93800e-03], + [-1.04100e-01, -3.85100e-02, 2.88400e-02, 1.26600e-02], + [-3.81400e-02, -9.91300e-03, -5.53600e-03, 9.01700e-03]]) +# Reaction index: Chemkin #1278; RMG #62654 +# PDep reaction: PDepNetwork #798 +# Flux pairs: C8H10O(1422), C8H11O(1346); H2O(27), OH_rad(18); + +# Reaction 1277 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.93900e+01, -2.40000e-01, -1.34700e-01, -4.78000e-02], + [ 3.90200e+01, 2.73900e-01, 1.44800e-01, 4.29400e-02], + [-1.22400e+00, -2.03200e-02, -1.10800e-03, 8.98500e-03], + [-1.74600e-01, -3.36800e-02, -1.98500e-02, -7.31600e-03], + [-1.45300e-01, 1.25600e-02, 5.18500e-03, 2.22400e-05], + [-8.58500e-02, 8.70300e-03, 5.75200e-03, 2.64700e-03]]) +# Reaction index: Chemkin #1279; RMG #9179 +# PDep reaction: PDepNetwork #28 +# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1730); + +# Reaction 1278 +chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.44800e+01, 1.35100e+00, -2.79200e-01, -4.80700e-02], + [ 4.18800e+01, 3.75600e-01, 1.08300e-01, -2.34600e-02], + [-1.06000e+00, 1.19800e-01, 7.45200e-02, 2.66300e-02], + [-4.55000e-01, 2.95200e-02, 2.14800e-02, 1.14700e-02], + [-5.01200e-02, -1.91900e-02, -1.51000e-02, -6.57900e-03], + [ 5.34700e-02, -3.16400e-02, -1.44300e-02, -3.01500e-03]]) +# Reaction index: Chemkin #1280; RMG #9223 +# PDep reaction: PDepNetwork #74 +# Flux pairs: C5H5O(1326), C8H11O(1730); NC3H7(175), H_rad(19); + +# Reaction 1279 +chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.00600e+01, -5.03100e-01, -2.07900e-01, -2.94600e-02], + [ 1.84800e+01, 5.15400e-01, 1.77600e-01, -4.59400e-03], + [-1.03600e+00, 1.71000e-02, 3.25500e-02, 2.16800e-02], + [-1.43200e-01, -8.63500e-02, -3.06200e-02, 1.87200e-03], + [ 1.85000e-02, -1.68800e-02, -1.63500e-02, -8.65200e-03], + [-3.73900e-02, 1.88300e-02, 5.53100e-03, -2.04500e-03]]) +# Reaction index: Chemkin #1281; RMG #9298 +# PDep reaction: PDepNetwork #80 +# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1730); + +# Reaction 1280 +chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51600e+01, 1.49200e+00, -2.11600e-01, -3.08700e-02], + [ 2.54700e+01, 4.94500e-01, 1.70000e-01, -5.34200e-03], + [-6.59300e-01, 2.94200e-02, 3.55600e-02, 2.02300e-02], + [-1.15600e-01, -6.78400e-02, -2.16100e-02, 4.13100e-03], + [-8.55100e-03, -1.90900e-02, -1.44200e-02, -5.97300e-03], + [-2.41700e-02, 1.24400e-02, 2.38800e-03, -2.62900e-03]]) +# Reaction index: Chemkin #1282; RMG #9652 +# PDep reaction: PDepNetwork #83 +# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1730); + +# Reaction 1281 +chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.85100e+01, 1.52300e+00, -2.00900e-01, -3.08300e-02], + [ 1.55300e+01, 4.92500e-01, 1.75000e-01, -7.48400e-04], + [-5.27100e-01, 6.35000e-03, 2.61000e-02, 1.97100e-02], + [-1.69400e-01, -7.68800e-02, -2.90600e-02, 3.62400e-04], + [-2.60500e-02, -1.77000e-02, -1.53400e-02, -7.79000e-03], + [ 1.04900e-02, 1.36200e-02, 3.47500e-03, -2.21800e-03]]) +# Reaction index: Chemkin #1283; RMG #9676 +# Template reaction: H_Abstraction +# Flux pairs: O2(16), hydroperoxyl(17); C8H12O(1334), C8H11O(1730); +# From training reaction 241 used for CO/H/Cs;O2b +# Exact match found for rate rule [CO/H/Cs;O2b] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction +# Ea raised from 170.0 to 172.0 kJ/mol to match endothermicity of reaction. + +# Reaction 1282 +reaction('O2(16) + C8H12O(1334) <=> hydroperoxyl(17) + C8H11O(1730)', [1.200000e+05, 2.5, 41.101]) +# Reaction index: Chemkin #1284; RMG #9752 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), C8H12O(1334); C8H11O(1730), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 1283 +reaction('C8H11O(1730) + PB8(20) <=> 2BF(1) + C8H12O(1334)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #1285; RMG #9759 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), C8H12O(1334); C8H11O(1730), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1284 +reaction('C8H11O(1730) + PB9(21) <=> 2BF(1) + C8H12O(1334)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1286; RMG #9766 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), C8H12O(1334); C8H11O(1730), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1285 +reaction('C8H11O(1730) + PB10(22) <=> 2BF(1) + C8H12O(1334)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1287; RMG #9773 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), C8H12O(1334); C8H11O(1730), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1286 +reaction('C8H11O(1730) + C8H13O(1335) <=> 2BF(1) + C8H12O(1334)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1288; RMG #10779 +# PDep reaction: PDepNetwork #96 +# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1730); + +# Reaction 1287 +chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.35700e+00, 1.62600e+00, -1.77900e-01, -4.14600e-02], + [ 9.83100e+00, 4.15300e-01, 1.73800e-01, 1.90100e-02], + [-3.34000e-02, -4.45300e-02, -9.11600e-04, 1.54400e-02], + [-2.76300e-02, -5.89300e-02, -3.07000e-02, -7.50300e-03], + [-2.76800e-03, 3.49600e-03, -3.65500e-03, -5.55500e-03], + [ 8.65500e-04, 1.49400e-02, 7.94000e-03, 1.89500e-03]]) +# Reaction index: Chemkin #1289; RMG #11439 +# PDep reaction: PDepNetwork #100 +# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1730); + +# Reaction 1288 +chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42800e+01, 1.42600e+00, -2.89600e-01, -8.27100e-02], + [ 2.43500e+01, 5.85300e-01, 2.64900e-01, 4.78000e-02], + [-3.76300e-01, -3.59300e-02, 6.02600e-03, 2.00100e-02], + [-1.82900e-01, -5.45700e-02, -2.68000e-02, -4.30100e-03], + [-1.38400e-01, 1.43000e-02, 2.47300e-03, -2.48700e-03], + [-8.29100e-02, 1.91900e-02, 9.87100e-03, 2.43000e-03]]) +# Reaction index: Chemkin #1290; RMG #12250 +# PDep reaction: PDepNetwork #113 +# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1730); + +# Reaction 1289 +chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.19600e+01, 1.48000e+00, -2.64700e-01, -7.71000e-02], + [ 1.84600e+01, 5.70600e-01, 2.62500e-01, 5.20800e-02], + [-4.74900e-01, -6.30900e-02, -8.95200e-03, 1.50600e-02], + [-1.70200e-01, -5.95200e-02, -3.10000e-02, -7.71600e-03], + [-4.38000e-02, 1.40700e-02, 2.90700e-03, -2.60500e-03], + [-1.20500e-02, 1.73600e-02, 9.55500e-03, 2.80300e-03]]) +# Reaction index: Chemkin #1291; RMG #14934 +# PDep reaction: PDepNetwork #126 +# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1730); + +# Reaction 1290 +chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.06200e+01, 1.58500e-01, -4.43500e-01, -4.56100e-02], + [ 3.32900e+01, 1.27900e+00, 2.05300e-01, 1.33200e-02], + [-5.79400e-01, 2.15800e-01, 3.80200e-02, -1.31300e-02], + [-2.81700e-01, -9.36300e-03, 3.02400e-02, -1.15900e-02], + [-1.50500e-01, 4.23600e-02, 2.16600e-02, 6.06700e-03], + [-9.03200e-02, 4.64200e-02, 1.08200e-02, 6.36500e-03]]) +# Reaction index: Chemkin #1292; RMG #16793 +# PDep reaction: PDepNetwork #178 +# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1730); + +# Reaction 1291 +chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.72600e+01, 2.01300e-01, -5.03000e-01, -4.34400e-02], + [ 3.14300e+01, 7.45500e-01, 2.79700e-01, 3.50300e-02], + [-5.51500e-01, 3.24500e-01, -5.86100e-02, -1.13000e-02], + [-1.98400e-01, 9.00100e-03, -5.13300e-03, -1.64400e-02], + [-9.10600e-02, 3.60900e-02, 3.56000e-02, -1.10300e-02], + [-5.33100e-02, 4.41600e-02, 1.58600e-02, 4.39900e-03]]) +# Reaction index: Chemkin #1293; RMG #64094 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(14); + +# Reaction 1292 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.17500e+00, 1.27500e+00, -2.85900e-01, 4.18100e-02], + [ 3.47600e+00, 1.21600e+00, -9.50300e-02, -4.94200e-02], + [-8.72000e-01, 6.03600e-01, 3.39500e-02, -4.98200e-02], + [-4.22900e-01, 2.97100e-01, 3.58800e-02, -1.57200e-02], + [-1.69600e-01, 1.06200e-01, 2.71000e-02, -1.06600e-04], + [-7.05800e-02, 2.27500e-03, 2.13900e-02, 2.97300e-03]]) +# Reaction index: Chemkin #1294; RMG #64095 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), 2BF_radical_0(2); + +# Reaction 1293 +chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.87600e+00, 7.46900e-01, -6.84200e-01, -1.20700e-03], + [ 5.72300e+00, 1.59100e+00, 4.62800e-02, -7.57600e-02], + [-6.61000e-01, 6.88600e-01, 1.48800e-01, -4.70700e-02], + [-3.84400e-01, 3.07500e-01, 8.28800e-02, -1.10400e-02], + [-1.00800e-01, 6.29900e-02, 3.33200e-02, 7.94700e-03], + [-3.50400e-02, -3.56000e-02, 1.64000e-02, 9.38600e-03]]) +# Reaction index: Chemkin #1295; RMG #64096 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), 2BF_radical_1(4); + +# Reaction 1294 +chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.50800e+00, 1.01500e+00, -4.57500e-01, -6.48300e-03], + [ 3.93400e+00, 1.49500e+00, 3.91400e-02, -2.54600e-02], + [-7.91700e-01, 5.54800e-01, 4.17000e-02, -3.73300e-02], + [-3.71600e-01, 2.95100e-01, 4.30100e-02, -1.47100e-02], + [-1.62400e-01, 1.19100e-01, 3.65400e-02, 2.81200e-03], + [-8.30700e-02, 7.23100e-04, 2.16300e-02, 4.27100e-03]]) +# Reaction index: Chemkin #1296; RMG #64097 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), 2BF_radical_2(6); + +# Reaction 1295 +chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.33200e-01, 1.02700e-01, -1.77200e-01, 7.40200e-02], + [ 4.19800e+00, 1.44500e+00, -2.39600e-01, -3.97100e-02], + [-8.64900e-01, 7.54800e-01, -2.72000e-02, -5.27200e-02], + [-3.97900e-01, 3.69300e-01, 1.19500e-02, -1.30500e-02], + [-1.25500e-01, 1.55900e-01, 2.01800e-02, -6.66500e-03], + [-5.66500e-02, 2.90200e-02, 2.10000e-02, -4.90600e-03]]) +# Reaction index: Chemkin #1297; RMG #64098 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), 2BF_radical_3(8); + +# Reaction 1296 +chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.27100e-01, -1.54200e-01, -3.82200e-01, 3.18700e-02], + [ 4.51900e+00, 1.86300e+00, -1.80100e-01, -5.40500e-02], + [-7.54200e-01, 7.64100e-01, 5.66900e-02, -5.44800e-02], + [-2.75400e-01, 2.63600e-01, 6.58700e-02, -1.15100e-02], + [-5.91900e-02, 7.85900e-02, 2.23800e-02, 8.74300e-03], + [-5.41800e-02, 1.69000e-02, 3.16000e-03, 6.25700e-03]]) +# Reaction index: Chemkin #1298; RMG #64099 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(10); + +# Reaction 1297 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.00900e+00, 1.52000e+00, -4.48700e-01, -1.30700e-02], + [ 5.66600e+00, 1.36900e+00, 1.44800e-02, -3.60000e-02], + [-7.31200e-01, 5.35700e-01, 1.17900e-01, -3.51400e-02], + [-3.33500e-01, 2.01500e-01, 6.04800e-02, -6.74300e-03], + [-3.77400e-02, 3.53600e-02, 2.01300e-02, 2.90200e-03], + [-1.78300e-02, -2.50400e-02, 1.37300e-02, 5.00500e-03]]) +# Reaction index: Chemkin #1299; RMG #64100 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(12); + +# Reaction 1298 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.72400e+00, -3.21400e-01, -2.05900e-01, 1.92500e-04], + [ 7.88400e+00, 2.91800e+00, -2.15700e-01, -1.22000e-01], + [-7.73800e-02, 6.71300e-01, -6.61000e-02, -5.05900e-04], + [-2.79100e-01, -2.94300e-02, 4.70800e-02, 6.45300e-02], + [-6.06600e-02, 2.58500e-02, 9.16900e-02, 9.71300e-04], + [-4.22200e-02, 1.59900e-02, 3.14800e-02, -2.96000e-02]]) +# Reaction index: Chemkin #1300; RMG #64101 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(1442); + +# Reaction 1299 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.82300e+00, -1.81100e-01, -2.65100e-01, 8.37700e-02], + [ 5.28700e+00, 1.57400e+00, -2.00600e-01, -5.70600e-02], + [-4.95400e-01, 7.77100e-01, -2.21900e-02, -5.66900e-02], + [-3.35100e-01, 3.88800e-01, 1.22100e-02, -1.74400e-02], + [-1.66100e-01, 1.61400e-01, 2.35900e-02, -4.14700e-03], + [-9.27100e-02, 2.92700e-02, 2.33500e-02, -1.85200e-03]]) +# Reaction index: Chemkin #1301; RMG #64102 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(1433); + +# Reaction 1300 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.38500e+00, -4.45300e-01, -4.44800e-01, 1.79700e-02], + [ 3.97900e+00, 1.68900e+00, -1.58500e-01, -4.62000e-02], + [-9.21800e-01, 8.53900e-01, 1.73900e-02, -4.81900e-02], + [-3.72900e-01, 4.31600e-01, 3.86900e-02, -1.16700e-02], + [-1.17700e-01, 1.54100e-01, 2.56700e-02, -2.25500e-03], + [-6.99800e-02, 9.90500e-03, 1.78400e-02, -1.73200e-03]]) +# Reaction index: Chemkin #1302; RMG #64106 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C3H6(177); C8H11O(1730), C5H5O(1326); + +# Reaction 1301 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.43100e-01, -7.79800e-01, -4.59100e-01, -1.08200e-02], + [ 4.61900e+00, 1.61900e+00, 6.25500e-02, -3.19200e-02], + [-6.93800e-01, 5.32200e-01, 6.68300e-02, -3.89200e-02], + [-2.42400e-01, 2.41700e-01, 5.85400e-02, -1.09000e-02], + [-3.20600e-02, 7.50900e-02, 4.04900e-02, 7.66700e-03], + [-2.36000e-02, -2.42300e-02, 1.96300e-02, 7.38200e-03]]) +# Reaction index: Chemkin #1303; RMG #64047 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(1346); + +# Reaction 1302 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.10800e+00, 2.42000e+00, -7.75800e-02, -3.58400e-03], + [-3.64400e-01, 7.15200e-01, -9.95000e-02, -5.59400e-03], + [-6.71400e-01, 4.10600e-01, -3.59000e-02, -1.55800e-02], + [-2.99000e-01, 1.72500e-01, 1.02600e-02, -1.43500e-02], + [-8.46100e-02, 4.44800e-02, 2.45800e-02, -8.64700e-03], + [-5.54100e-03, -7.20000e-03, 2.14400e-02, -2.65300e-03]]) +# Reaction index: Chemkin #1304; RMG #63783 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1374); + +# Reaction 1303 +chebyshev_reaction('C8H11O(1346) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.54800e+00, -6.54300e-01, -5.47500e-01, -2.47600e-02], + [ 7.73800e+00, 1.57500e+00, 1.88400e-02, -5.74300e-02], + [ 1.37800e-01, 4.90300e-01, 1.35500e-01, -4.87500e-02], + [-1.30700e-01, 2.31400e-01, 1.22500e-01, 2.19500e-04], + [-1.05400e-01, 5.36100e-02, 5.12500e-02, 2.33200e-02], + [-6.43300e-02, -4.77700e-02, 3.66800e-03, 1.51100e-02]]) +# Reaction index: Chemkin #1305; RMG #63784 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C2H4(103); C8H11O(1346), C6H7O(1325); + +# Reaction 1304 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.12700e+00, -9.09600e-01, -6.84800e-01, -2.21900e-02], + [ 8.29700e+00, 1.68900e+00, 1.12500e-01, -7.56000e-02], + [-4.17000e-02, 6.01100e-01, 1.90700e-01, -2.99300e-02], + [-2.02700e-01, 2.29000e-01, 9.42100e-02, 1.14100e-03], + [-1.10300e-01, 2.45100e-02, 2.84000e-02, 1.25100e-02], + [-5.70200e-02, -4.74800e-02, 8.13100e-03, 1.10400e-02]]) +# Reaction index: Chemkin #1306; RMG #63785 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1397); + +# Reaction 1305 +chebyshev_reaction('C8H11O(1346) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.32500e+00, -1.45400e+00, -2.26900e-01, 5.78400e-02], + [ 6.78400e+00, 1.74900e+00, -2.06300e-01, -5.45100e-02], + [-2.42100e-01, 7.41400e-01, 2.33900e-02, -5.49300e-02], + [-2.05000e-01, 2.87300e-01, 4.23600e-02, -1.16600e-02], + [-1.10300e-01, 8.71800e-02, 3.41100e-02, -4.17100e-03], + [-6.19900e-02, -1.37000e-02, 2.67600e-02, -2.36600e-03]]) +# Reaction index: Chemkin #1307; RMG #63787 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1422); + +# Reaction 1306 +chebyshev_reaction('C8H11O(1346) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.63800e+00, -1.51600e+00, -3.54000e-01, 3.44500e-02], + [ 7.58100e+00, 2.04500e+00, -2.05400e-01, -9.61400e-02], + [-2.80100e-01, 7.59800e-01, 1.34900e-01, -4.54100e-02], + [-3.37900e-01, 1.62500e-01, 1.01400e-01, 7.77600e-03], + [-1.21100e-01, -9.74900e-03, 2.02900e-02, 1.22300e-02], + [-1.49100e-02, -2.60000e-02, -1.39400e-03, 2.99100e-03]]) +# Reaction index: Chemkin #1308; RMG #63788 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(1423); + +# Reaction 1307 +chebyshev_reaction('C8H11O(1346) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.82000e+00, -1.55300e+00, -2.18000e-01, 6.58100e-02], + [ 6.77200e+00, 1.70900e+00, -2.23800e-01, -5.70400e-02], + [-2.42200e-01, 7.65300e-01, 1.53900e-02, -5.74300e-02], + [-2.01900e-01, 3.09600e-01, 3.92000e-02, -1.15800e-02], + [-1.12900e-01, 9.86600e-02, 3.20000e-02, -4.41600e-03], + [-6.53300e-02, -8.35100e-03, 2.57600e-02, -3.04700e-03]]) +# Reaction index: Chemkin #1309; RMG #63789 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C2H5(127); C8H11O(1346), C6H6O(1445); + +# Reaction 1308 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.49900e+00, -1.91300e+00, -4.23400e-01, 1.55000e-02], + [ 6.61500e+00, 2.16300e+00, -1.07900e-01, -6.21300e-02], + [-4.32200e-01, 7.79700e-01, 7.06600e-02, -4.99600e-02], + [-3.75500e-01, 1.98200e-01, 6.77400e-02, -1.17200e-03], + [-1.65700e-01, 2.37800e-02, 2.62000e-02, 9.99900e-03], + [-2.87500e-02, -5.75300e-03, 6.10900e-03, 2.91900e-03]]) +# Reaction index: Chemkin #1310; RMG #64103 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1374); + +# Reaction 1309 +chebyshev_reaction('C8H11O(1730) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.75300e+00, -6.16500e-01, -5.52700e-01, -2.71600e-02], + [ 6.94500e+00, 1.56600e+00, 2.36400e-02, -5.90200e-02], + [ 6.42700e-02, 4.75300e-01, 1.41600e-01, -4.71400e-02], + [-9.93700e-02, 2.24900e-01, 1.22400e-01, 2.38400e-03], + [-5.09200e-02, 5.06700e-02, 4.82000e-02, 2.37500e-02], + [-5.53100e-02, -4.81400e-02, 2.09600e-03, 1.45600e-02]]) +# Reaction index: Chemkin #1311; RMG #64104 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C2H4(103); C8H11O(1730), C6H7O(1325); + +# Reaction 1310 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.31600e+00, -8.67400e-01, -6.88200e-01, -2.60000e-02], + [ 7.47600e+00, 1.68000e+00, 1.18100e-01, -7.58000e-02], + [-1.17800e-01, 5.83500e-01, 1.93400e-01, -2.78600e-02], + [-1.65200e-01, 2.20900e-01, 9.40900e-02, 2.38000e-03], + [-5.37400e-02, 2.26000e-02, 2.73100e-02, 1.27600e-02], + [-4.84100e-02, -4.73300e-02, 7.14800e-03, 1.10700e-02]]) +# Reaction index: Chemkin #1312; RMG #64105 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1397); + +# Reaction 1311 +chebyshev_reaction('C8H11O(1730) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.54800e+00, -1.40900e+00, -2.35800e-01, 5.60900e-02], + [ 5.98000e+00, 1.75600e+00, -2.03700e-01, -5.71100e-02], + [-3.10700e-01, 7.26100e-01, 2.87700e-02, -5.51400e-02], + [-1.66900e-01, 2.75800e-01, 4.49300e-02, -1.12200e-02], + [-5.25400e-02, 8.09200e-02, 3.49400e-02, -3.80900e-03], + [-5.20300e-02, -1.64900e-02, 2.68800e-02, -1.99700e-03]]) +# Reaction index: Chemkin #1313; RMG #64107 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1422); + +# Reaction 1312 +chebyshev_reaction('C8H11O(1730) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.84700e+00, -1.46800e+00, -3.62600e-01, 3.16700e-02], + [ 6.77300e+00, 2.05000e+00, -2.00000e-01, -9.83600e-02], + [-3.51400e-01, 7.38600e-01, 1.41100e-01, -4.42100e-02], + [-2.98000e-01, 1.47600e-01, 1.02300e-01, 9.03900e-03], + [-6.25800e-02, -1.49800e-02, 1.93500e-02, 1.25000e-02], + [-5.90700e-03, -2.64400e-02, -1.79800e-03, 2.91400e-03]]) +# Reaction index: Chemkin #1314; RMG #64108 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(1423); + +# Reaction 1313 +chebyshev_reaction('C8H11O(1730) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.05100e+00, -1.50900e+00, -2.27400e-01, 6.41500e-02], + [ 5.96700e+00, 1.72000e+00, -2.21700e-01, -5.99100e-02], + [-3.09600e-01, 7.51500e-01, 2.10500e-02, -5.77500e-02], + [-1.63700e-01, 2.98100e-01, 4.20300e-02, -1.12000e-02], + [-5.49900e-02, 9.18900e-02, 3.30000e-02, -4.11400e-03], + [-5.48800e-02, -1.16600e-02, 2.60600e-02, -2.71800e-03]]) +# Reaction index: Chemkin #1315; RMG #64109 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C2H5(127); C8H11O(1730), C6H6O(1445); + +# Reaction 1314 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.30300e-01, -1.86100e+00, -4.31600e-01, 1.33600e-02], + [ 5.81000e+00, 2.17600e+00, -1.05600e-01, -6.51400e-02], + [-5.02200e-01, 7.61100e-01, 7.67300e-02, -4.94300e-02], + [-3.37300e-01, 1.83300e-01, 7.02800e-02, -4.90500e-05], + [-1.05800e-01, 1.70400e-02, 2.61400e-02, 1.02600e-02], + [-1.77700e-02, -8.19500e-03, 5.90600e-03, 2.77400e-03]]) +# Reaction index: Chemkin #1316; RMG #64618 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(14); + +# Reaction 1315 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.39400e+00, 8.30300e-01, -4.81500e-01, -4.19800e-03], + [ 4.11000e+00, 1.45700e+00, -7.04100e-03, -4.68100e-02], + [-8.36400e-01, 6.32400e-01, 5.17200e-02, -4.08500e-02], + [-4.56200e-01, 3.33800e-01, 5.00100e-02, -1.23600e-02], + [-2.30500e-01, 1.12700e-01, 3.07200e-02, 1.95300e-03], + [-9.31500e-02, -8.96000e-03, 1.70900e-02, 3.06100e-03]]) +# Reaction index: Chemkin #1317; RMG #64619 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), 2BF_radical_0(2); + +# Reaction 1316 +chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.56800e+00, 4.61700e-01, -8.23300e-01, -4.79500e-02], + [ 6.29500e+00, 1.73400e+00, 1.04500e-01, -6.37800e-02], + [-6.51400e-01, 6.75000e-01, 1.46400e-01, -4.28000e-02], + [-4.25000e-01, 3.36300e-01, 9.50100e-02, -8.30800e-03], + [-1.60700e-01, 7.18500e-02, 3.75900e-02, 9.26400e-03], + [-5.37500e-02, -4.20500e-02, 1.31900e-02, 8.55300e-03]]) +# Reaction index: Chemkin #1318; RMG #64620 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), 2BF_radical_1(4); + +# Reaction 1317 +chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.25800e+00, 6.23500e-01, -6.29500e-01, -4.84200e-02], + [ 4.54500e+00, 1.70100e+00, 1.14200e-01, -2.13300e-02], + [-7.66400e-01, 5.65800e-01, 4.93300e-02, -3.25100e-02], + [-4.06100e-01, 3.30300e-01, 5.61900e-02, -1.23000e-02], + [-2.22800e-01, 1.26400e-01, 4.02500e-02, 4.66400e-03], + [-1.04600e-01, -9.10500e-03, 1.77000e-02, 4.18200e-03]]) +# Reaction index: Chemkin #1319; RMG #64621 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), 2BF_radical_2(6); + +# Reaction 1318 +chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.20300e-01, -2.98100e-01, -3.56200e-01, 2.79200e-02], + [ 4.82300e+00, 1.66900e+00, -1.53400e-01, -3.44700e-02], + [-8.39500e-01, 7.62800e-01, -1.55000e-02, -4.38400e-02], + [-4.34500e-01, 3.98100e-01, 2.43000e-02, -9.90000e-03], + [-1.85800e-01, 1.61500e-01, 2.37300e-02, -4.67800e-03], + [-7.74700e-02, 1.88900e-02, 1.69600e-02, -4.81100e-03]]) +# Reaction index: Chemkin #1320; RMG #64622 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), 2BF_radical_3(8); + +# Reaction 1319 +chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.97600e-01, -5.07100e-01, -5.43500e-01, -1.54600e-02], + [ 5.12600e+00, 2.05800e+00, -1.00600e-01, -4.43800e-02], + [-7.38600e-01, 7.57200e-01, 6.09400e-02, -4.61300e-02], + [-3.13800e-01, 2.91800e-01, 7.71400e-02, -8.86200e-03], + [-1.18700e-01, 8.58200e-02, 2.58600e-02, 9.87600e-03], + [-7.38500e-02, 8.09300e-03, -7.41800e-04, 5.64800e-03]]) +# Reaction index: Chemkin #1321; RMG #64623 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(10); + +# Reaction 1320 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.70500e+00, 1.23200e+00, -5.89900e-01, -5.93600e-02], + [ 6.23300e+00, 1.50700e+00, 6.78400e-02, -2.76600e-02], + [-7.20000e-01, 5.27200e-01, 1.17000e-01, -3.15300e-02], + [-3.72900e-01, 2.34300e-01, 7.45200e-02, -3.76500e-03], + [-9.69900e-02, 4.65900e-02, 2.59200e-02, 4.80900e-03], + [-3.68000e-02, -3.10700e-02, 1.11200e-02, 4.61000e-03]]) +# Reaction index: Chemkin #1322; RMG #64624 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(12); + +# Reaction 1321 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(12) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.38600e+00, -5.47200e-01, -3.09600e-01, -3.47800e-02], + [ 8.45200e+00, 3.05500e+00, -1.63000e-01, -1.15300e-01], + [-9.97600e-02, 6.05200e-01, -1.00300e-01, -6.77900e-03], + [-3.17500e-01, 8.52700e-03, 6.79600e-02, 7.44600e-02], + [-1.15900e-01, 4.40900e-02, 1.01500e-01, 3.47400e-03], + [-6.52000e-02, 1.01400e-03, 2.21100e-02, -3.38900e-02]]) +# Reaction index: Chemkin #1323; RMG #64625 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(1442); + +# Reaction 1322 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.57900e+00, -5.86900e-01, -4.46800e-01, 3.64500e-02], + [ 5.91300e+00, 1.79900e+00, -1.13300e-01, -5.12400e-02], + [-4.68400e-01, 7.87300e-01, -9.08600e-03, -4.72200e-02], + [-3.71000e-01, 4.18400e-01, 2.50600e-02, -1.40800e-02], + [-2.26400e-01, 1.66600e-01, 2.70100e-02, -2.15300e-03], + [-1.13700e-01, 1.86500e-02, 1.90900e-02, -1.81100e-03]]) +# Reaction index: Chemkin #1324; RMG #64626 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(1433); + +# Reaction 1323 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.41700e-01, -8.29700e-01, -6.16100e-01, -2.68800e-02], + [ 4.60000e+00, 1.90900e+00, -7.31400e-02, -3.98700e-02], + [-9.00800e-01, 8.55200e-01, 2.56900e-02, -3.97800e-02], + [-4.11500e-01, 4.57500e-01, 4.95700e-02, -8.79200e-03], + [-1.78200e-01, 1.59400e-01, 2.88300e-02, -5.74900e-04], + [-9.03600e-02, 4.76100e-04, 1.38800e-02, -1.89200e-03]]) +# Reaction index: Chemkin #1325; RMG #64630 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), C5H5O(1326); + +# Reaction 1324 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.56400e+00, -1.11700e+00, -6.12600e-01, -5.31000e-02], + [ 5.21500e+00, 1.81300e+00, 1.33300e-01, -2.57200e-02], + [-6.81100e-01, 5.28600e-01, 6.86300e-02, -3.42200e-02], + [-2.82800e-01, 2.72400e-01, 7.07000e-02, -8.29500e-03], + [-9.41500e-02, 8.26100e-02, 4.41800e-02, 9.07400e-03], + [-4.46700e-02, -3.23300e-02, 1.60000e-02, 6.72000e-03]]) +# Reaction index: Chemkin #1326; RMG #64617 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(1346); + +# Reaction 1325 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.23400e+00, 1.50600e+00, -2.63200e-01, -1.03300e-02], + [ 1.60100e+00, 1.38400e+00, -7.44100e-02, -4.57500e-02], + [-8.38100e-01, 5.06700e-01, 2.09900e-02, -1.53200e-02], + [-3.76100e-01, 2.03800e-01, 3.12700e-02, -8.66900e-03], + [-1.48400e-01, 4.81200e-02, 3.16700e-02, -3.62900e-03], + [-2.95200e-02, -2.31200e-02, 2.06800e-02, 7.23000e-04]]) +# Reaction index: Chemkin #1327; RMG #64048 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(3608); + +# Reaction 1326 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(3608) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.49000e+00, 1.61400e+00, -2.46200e-01, 9.30400e-04], + [ 1.41200e+00, 1.37500e+00, -7.83200e-02, -5.10400e-02], + [-7.84900e-01, 4.75900e-01, 2.75100e-02, -1.49600e-02], + [-3.15500e-01, 1.80400e-01, 3.21900e-02, -1.11900e-02], + [-8.95100e-02, 4.10200e-02, 3.31200e-02, -3.78400e-03], + [-1.81100e-02, -2.26000e-02, 2.16700e-02, 2.06900e-03]]) +# Reaction index: Chemkin #1328; RMG #64627 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1374); + +# Reaction 1327 +chebyshev_reaction('C8H11O(3608) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.43700e+00, -8.74400e-01, -6.77900e-01, -6.93700e-02], + [ 7.51900e+00, 1.73200e+00, 8.61000e-02, -4.91000e-02], + [ 6.41700e-02, 4.51700e-01, 1.36900e-01, -4.18100e-02], + [-1.49000e-01, 2.44200e-01, 1.32000e-01, 5.00200e-03], + [-1.16600e-01, 5.48700e-02, 5.00900e-02, 2.36900e-02], + [-7.50100e-02, -5.35500e-02, -1.38300e-03, 1.28900e-02]]) +# Reaction index: Chemkin #1329; RMG #64628 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C2H4(103); C8H11O(3608), C6H7O(1325); + +# Reaction 1328 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.97900e+00, -1.08300e+00, -7.96700e-01, -6.68400e-02], + [ 8.02600e+00, 1.78900e+00, 1.60600e-01, -6.47500e-02], + [-1.16500e-01, 5.61500e-01, 1.84900e-01, -2.74400e-02], + [-2.12000e-01, 2.46000e-01, 1.05900e-01, 5.29800e-03], + [-1.16000e-01, 3.08700e-02, 3.18900e-02, 1.42900e-02], + [-6.70700e-02, -5.21100e-02, 4.57100e-03, 1.00800e-02]]) +# Reaction index: Chemkin #1330; RMG #64629 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1397); + +# Reaction 1329 +chebyshev_reaction('C8H11O(3608) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.24300e+00, -1.69700e+00, -3.72900e-01, 1.14600e-02], + [ 6.56600e+00, 1.93100e+00, -1.33500e-01, -4.56300e-02], + [-3.07900e-01, 7.05400e-01, 2.46900e-02, -4.97000e-02], + [-2.12100e-01, 3.00400e-01, 5.54000e-02, -8.75400e-03], + [-1.15400e-01, 8.82000e-02, 3.88100e-02, -2.19100e-03], + [-7.23200e-02, -2.33900e-02, 2.34000e-02, -2.66100e-03]]) +# Reaction index: Chemkin #1331; RMG #64631 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1422); + +# Reaction 1330 +chebyshev_reaction('C8H11O(3608) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.52600e+00, -1.72300e+00, -4.86200e-01, -1.20100e-02], + [ 7.34800e+00, 2.20600e+00, -1.35100e-01, -8.39100e-02], + [-3.53900e-01, 7.11400e-01, 1.31800e-01, -4.05900e-02], + [-3.46300e-01, 1.70100e-01, 1.11000e-01, 1.02400e-02], + [-1.25500e-01, -7.24000e-03, 2.34100e-02, 1.36500e-02], + [-2.51000e-02, -3.18400e-02, -4.41700e-03, 2.26500e-03]]) +# Reaction index: Chemkin #1332; RMG #64632 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(1423); + +# Reaction 1331 +chebyshev_reaction('C8H11O(3608) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.75500e+00, -1.81300e+00, -3.71600e-01, 1.88100e-02], + [ 6.56100e+00, 1.90600e+00, -1.47600e-01, -4.92000e-02], + [-3.04700e-01, 7.33200e-01, 1.89200e-02, -5.12100e-02], + [-2.08100e-01, 3.22400e-01, 5.22000e-02, -8.73800e-03], + [-1.17300e-01, 9.91700e-02, 3.67600e-02, -2.58800e-03], + [-7.50500e-02, -1.87300e-02, 2.25500e-02, -3.28600e-03]]) +# Reaction index: Chemkin #1333; RMG #64633 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C2H5(127); C8H11O(3608), C6H6O(1445); + +# Reaction 1332 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.42700e+00, -2.15700e+00, -5.68500e-01, -2.90100e-02], + [ 6.40500e+00, 2.36400e+00, -3.12800e-02, -5.50600e-02], + [-5.04100e-01, 7.31700e-01, 6.88500e-02, -4.36500e-02], + [-3.83700e-01, 2.04400e-01, 7.83800e-02, 1.91300e-03], + [-1.66400e-01, 2.69000e-02, 3.07500e-02, 1.13400e-02], + [-3.68900e-02, -1.39900e-02, 2.88100e-03, 1.93900e-03]]) +# Reaction index: Chemkin #1334; RMG #64943 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), CdCCdCCJdO(406); + +# Reaction 1333 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C3H6(177) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.61200e+00, -5.51800e-01, -5.77500e-01, -6.05900e-02], + [ 4.49600e+00, 1.57100e+00, 9.51300e-02, -5.12700e-02], + [-3.91600e-02, 4.49600e-01, 1.15400e-01, -1.92100e-02], + [-1.07500e-01, 1.59400e-01, 7.64300e-02, 4.72100e-04], + [-1.07600e-01, 7.19900e-03, 3.64600e-02, 1.21000e-02], + [-4.90000e-02, -3.49900e-02, 9.53300e-03, 8.78000e-03]]) +# Reaction index: Chemkin #1335; RMG #64970 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), CdCCdCCJdO(406); + +# Reaction 1334 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C3H6(177) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.79900e+00, -1.49400e-02, -3.84500e-01, -2.55900e-02], + [ 4.27100e+00, 1.15600e+00, 3.27000e-02, -3.23300e-02], + [ 1.50500e-02, 4.93500e-01, 8.64500e-02, -2.66500e-02], + [-1.31200e-01, 1.38600e-01, 6.35200e-02, -3.16000e-03], + [-1.03200e-01, -4.43900e-03, 3.02000e-02, 9.20900e-03], + [-3.07500e-02, -2.75000e-02, 1.17100e-02, 6.95300e-03]]) +# Reaction index: Chemkin #1336; RMG #65626 +# PDep reaction: PDepNetwork #807 +# Flux pairs: C6H7O3(2382), O2(16); C6H7O3(2382), C6H7O(1786); + +# Reaction 1335 +chebyshev_reaction('C6H7O3(2382) (+ M) <=> O2(16) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.36000e+00, 3.60100e-02, -3.93100e-01, -1.38000e-02], + [ 2.16300e+00, 1.43400e+00, 3.32900e-02, -7.67700e-02], + [-3.05900e-01, 2.89400e-01, 1.47700e-01, -7.93900e-03], + [-1.38000e-01, 8.21200e-02, 7.03300e-02, 1.32400e-02], + [-5.30200e-02, 7.01600e-03, 2.16300e-02, 1.28500e-02], + [-1.36600e-02, -3.32100e-02, -3.76500e-04, 8.77300e-03]]) +# Reaction index: Chemkin #1337; RMG #65583 +# PDep reaction: PDepNetwork #807 +# Flux pairs: C6H7O3(2382), C6H7O3(1959); + +# Reaction 1336 +chebyshev_reaction('C6H7O3(2382) (+ M) <=> C6H7O3(1959) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.89100e+00, 1.71300e+00, -3.39700e-01, -2.98200e-03], + [ 4.84200e-01, 1.51500e+00, -3.22900e-02, -7.47500e-02], + [-6.75400e-01, 4.70000e-01, 1.11500e-01, -2.11200e-02], + [-3.19300e-01, 1.39200e-01, 7.38600e-02, 5.44100e-03], + [-1.15800e-01, 2.28100e-03, 3.62400e-02, 1.05500e-02], + [-1.01500e-02, -4.66700e-02, 1.07600e-02, 9.36300e-03]]) +# Reaction index: Chemkin #1338; RMG #65625 +# PDep reaction: PDepNetwork #807 +# Flux pairs: C6H7O3(2382), hydroperoxyl(17); C6H7O3(2382), C6H6O(1445); + +# Reaction 1337 +chebyshev_reaction('C6H7O3(2382) (+ M) <=> hydroperoxyl(17) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.61400e+00, 6.59700e-01, -4.56000e-01, -4.54700e-02], + [ 4.75000e+00, 9.81700e-01, 1.92600e-01, -5.49700e-02], + [ 2.52300e-02, 1.67000e-01, 1.26200e-01, 2.33900e-02], + [-5.70700e-02, 8.46200e-02, 4.50900e-02, 1.78200e-02], + [-3.02100e-02, 1.12000e-02, 1.25700e-02, 8.51500e-03], + [-1.80200e-03, -2.97100e-02, -5.03100e-03, 4.79100e-03]]) +# Reaction index: Chemkin #1339; RMG #66790 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), C8H10O(1374); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1338 +reaction('OH_rad(18) + 2BF_radical_0(2) <=> H2O(27) + C8H10O(1374)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1340; RMG #66794 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1374); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1339 +reaction('OH_rad(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1374)', [2.169000e+13, 0.0, 1.083]) +# Reaction index: Chemkin #1341; RMG #66889 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), C8H10O(1397); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1340 +reaction('OH_rad(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1397)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1342; RMG #66890 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1397); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1341 +reaction('OH_rad(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1397)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1343; RMG #66900 +# Template reaction: Disproportionation +# Flux pairs: OH_rad(18), H2O(27); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C + +# Reaction 1342 +reaction('OH_rad(18) + C7H13O(10279) <=> H2O(27) + C7H12O(3335)', [2.410000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1344; RMG #67424 +# PDep reaction: PDepNetwork #909 +# Flux pairs: C8H10O(1890), C8H10O(1422); + +# Reaction 1343 +chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.71900e+01, -1.00400e-01, -4.38200e-01, 8.04100e-02], + [ 2.23700e+01, 1.59700e+00, -8.69300e-03, -4.25100e-02], + [-1.50600e+00, 3.83800e-01, 1.34000e-01, -1.78000e-02], + [-6.46000e-01, -1.98800e-02, 6.33100e-02, -8.10500e-04], + [-1.85900e-01, -7.63400e-03, -3.97000e-03, -2.70400e-03], + [-6.79400e-02, 4.73500e-02, -1.64400e-02, -3.02600e-03]]) +# Reaction index: Chemkin #1345; RMG #23477 +# PDep reaction: PDepNetwork #263 +# Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); + +# Reaction 1344 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51600e+01, -4.22900e-01, -2.14600e-01, -5.80900e-02], + [ 2.15400e+01, 2.94000e-01, 1.24300e-01, 1.12100e-02], + [ 3.44700e-01, 6.53700e-02, 4.22900e-02, 1.74100e-02], + [ 1.00000e-02, 1.27100e-02, 1.13900e-02, 7.74500e-03], + [-1.69400e-02, -1.00200e-03, 1.16700e-03, 2.25800e-03], + [-7.54700e-03, -2.85000e-03, -1.21500e-03, 1.17800e-04]], + options='duplicate') +# Reaction index: Chemkin #1346; RMG #23780 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); + +# Reaction 1345 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.69600e+01, 6.37200e-01, -3.68900e-01, -4.43500e-02], + [ 1.90600e+01, 1.23400e+00, 1.78200e-01, -3.40600e-02], + [-7.27800e-01, 1.10600e-01, 1.22100e-01, 2.09500e-02], + [-2.96200e-01, -1.01000e-01, 4.68400e-03, 2.10100e-02], + [-8.46700e-02, -2.76200e-02, -1.84900e-02, 1.06000e-03], + [-4.83500e-02, 1.84900e-02, -1.32000e-03, -3.29100e-03]], + options='duplicate') +# Reaction index: Chemkin #1347; RMG #44879 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(1890); + +# Reaction 1346 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.89700e+01, 3.64900e-01, -5.83600e-01, 7.40100e-02], + [ 2.38400e+01, 1.35100e+00, 9.84300e-02, -7.47100e-02], + [-1.26600e+00, 2.53400e-01, 1.28900e-01, -7.04100e-03], + [-5.41400e-01, 3.71600e-02, 2.20800e-02, 1.48800e-03], + [-1.94000e-01, 8.86300e-02, -2.05800e-02, -9.01900e-03], + [-9.62500e-02, 9.01400e-02, -1.18700e-02, -6.67800e-03]]) +# Reaction index: Chemkin #1348; RMG #67425 +# PDep reaction: PDepNetwork #909 +# Flux pairs: C8H10O(1890), C8H10O(1397); + +# Reaction 1347 +chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.19500e+00, 1.82700e-01, -2.91900e-02, 7.43600e-03], + [ 9.30700e+00, 3.28900e-01, -5.08300e-02, 1.26700e-02], + [-4.05300e-01, 2.51300e-01, -3.05600e-02, 5.52900e-03], + [-3.06900e-01, 1.59500e-01, -8.07800e-03, -7.83900e-04], + [-2.08700e-01, 8.30900e-02, 6.28100e-03, -3.57000e-03], + [-1.29500e-01, 3.42600e-02, 9.77800e-03, -2.96800e-03]]) +# Reaction index: Chemkin #1349; RMG #45285 +# PDep reaction: PDepNetwork #492 +# Flux pairs: C8H10O(8037), C8H10O(1890); + +# Reaction 1348 +chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46200e+00, -3.27400e-01, -2.66400e-01, -3.86100e-02], + [ 8.90200e+00, 7.18800e-01, 6.89200e-02, 1.98200e-03], + [-4.37000e-01, 2.40900e-01, -1.34200e-02, 2.67900e-02], + [-4.02100e-01, 1.70400e-01, -3.81900e-03, 1.79500e-03], + [-2.30400e-01, 1.00300e-01, 1.59600e-02, -2.85200e-03], + [-1.14900e-01, 3.16500e-02, 1.25000e-02, -1.27700e-03]]) +# Reaction index: Chemkin #1350; RMG #47789 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(1890); + +# Reaction 1349 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.18000e+00, 1.29700e+00, -2.88800e-01, 5.10500e-02], + [-1.69800e+00, 1.26400e+00, -2.74700e-02, -4.56800e-02], + [-1.28300e+00, 4.16900e-01, 8.71300e-02, -2.15900e-02], + [-6.21800e-01, 8.34100e-02, 4.56200e-02, -3.50400e-03], + [-2.16100e-01, 3.70500e-02, -2.34500e-03, -1.92000e-03], + [-7.44000e-02, 4.15800e-02, -1.17600e-02, -2.14200e-03]]) +# Reaction index: Chemkin #1351; RMG #39771 +# PDep reaction: PDepNetwork #213 +# Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); + +# Reaction 1350 +chebyshev_reaction('O2(16) + CdCCdCCJdO(406) (+ M) <=> C5H5O3(3170) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.17100e+01, 1.24800e+00, -1.90800e-01, -1.64700e-02], + [-1.09300e+00, 6.62100e-01, 9.09300e-02, -2.71000e-02], + [-3.47500e-01, 1.00600e-01, 6.64900e-02, 1.37300e-02], + [-1.08300e-01, -6.42900e-03, 1.86400e-02, 1.13200e-02], + [-7.65300e-04, -3.49400e-02, -4.14200e-03, 4.91300e-03], + [ 2.69300e-02, -2.41700e-02, -1.04500e-02, -1.31800e-04]], + options='duplicate') +# Reaction index: Chemkin #1352; RMG #43810 +# PDep reaction: PDepNetwork #212 +# Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); + +# Reaction 1351 +chebyshev_reaction('O2(16) + CdCCdCCJdO(406) (+ M) <=> C5H5O3(3170) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.17100e+01, 1.25000e+00, -1.91100e-01, -1.64700e-02], + [-1.09100e+00, 6.59800e-01, 9.16200e-02, -2.72400e-02], + [-3.45300e-01, 9.89200e-02, 6.59600e-02, 1.39800e-02], + [-1.09100e-01, -5.61900e-03, 1.86000e-02, 1.12500e-02], + [-2.16900e-03, -3.38400e-02, -3.88200e-03, 4.82700e-03], + [ 2.68900e-02, -2.42200e-02, -1.04000e-02, -1.17600e-04]], + options='duplicate') +# Reaction index: Chemkin #1353; RMG #68522 +# PDep reaction: PDepNetwork #912 +# Flux pairs: C6H10(2733), C#CCCCC(1348); + +# Reaction 1352 +chebyshev_reaction('C6H10(2733) (+ M) <=> C#CCCCC(1348) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.38700e+00, 1.36400e+00, -1.91300e-01, -1.80700e-02], + [ 1.42300e+00, 7.33200e-01, 7.57000e-02, -2.11000e-02], + [-3.24900e-01, 1.00600e-01, 3.48800e-02, 1.91000e-02], + [-1.60300e-01, 5.59200e-02, -2.03100e-03, 9.58800e-03], + [-8.36900e-02, 3.92300e-02, -8.72900e-03, 2.71000e-03], + [-2.44400e-02, 1.74600e-02, -1.09400e-02, -6.89800e-04]]) +# Reaction index: Chemkin #1354; RMG #21379 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(3731); + +# Reaction 1353 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(3731) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.08700e-01, 3.15700e-01, -7.81200e-01, -2.76400e-02], + [ 9.54100e+00, 1.68200e+00, 3.98000e-02, -6.39700e-02], + [-6.09000e-01, 6.86900e-01, 1.08500e-01, -5.64700e-02], + [-4.05300e-01, 3.53100e-01, 8.62600e-02, -1.52300e-02], + [-2.08700e-01, 8.37400e-02, 4.09500e-02, 8.02800e-03], + [-9.69900e-02, -3.52500e-02, 1.67000e-02, 8.64900e-03]]) +# Reaction index: Chemkin #1355; RMG #64091 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(3731); + +# Reaction 1354 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(3731) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.35000e+00, 1.06600e+00, -6.12100e-01, -2.94600e-02], + [ 3.98400e+00, 1.48500e+00, 2.52900e-02, -6.00900e-02], + [-4.43200e-01, 4.88500e-01, 7.56300e-02, -3.07900e-02], + [-2.68600e-01, 2.49800e-01, 6.71500e-02, -1.87500e-02], + [-1.27400e-01, 5.34600e-02, 4.55200e-02, 2.14900e-03], + [-4.82500e-02, -3.29900e-02, 2.00500e-02, 8.57900e-03]]) +# Reaction index: Chemkin #1356; RMG #70243 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), 2BF_radical_0(2); + +# Reaction 1355 +chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_0(2) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.00100e+01, -3.93800e-02, -1.10600e+00, -7.69800e-02], + [ 1.15400e+01, 1.88300e+00, 1.64200e-01, -7.57500e-02], + [-4.90900e-01, 7.28300e-01, 2.02800e-01, -4.93400e-02], + [-3.46300e-01, 3.72300e-01, 1.21200e-01, -8.67300e-03], + [-1.23000e-01, 6.33100e-02, 3.93200e-02, 1.29800e-02], + [-6.18300e-02, -5.71200e-02, 9.54100e-03, 1.23900e-02]]) +# Reaction index: Chemkin #1357; RMG #70244 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), 2BF_radical_1(4); + +# Reaction 1356 +chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_1(4) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.96000e+00, 1.42200e-01, -9.10500e-01, -6.89200e-02], + [ 9.87000e+00, 1.88500e+00, 1.56000e-01, -3.66500e-02], + [-5.24100e-01, 6.17100e-01, 9.93700e-02, -5.05300e-02], + [-3.02500e-01, 3.57000e-01, 8.98900e-02, -1.60200e-02], + [-1.76700e-01, 9.98600e-02, 4.83300e-02, 1.08000e-02], + [-1.05800e-01, -3.72400e-02, 1.65500e-02, 9.48300e-03]]) +# Reaction index: Chemkin #1358; RMG #70245 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), 2BF_radical_2(6); + +# Reaction 1357 +chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_2(6) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.91800e+00, -7.73800e-01, -6.71100e-01, 1.01600e-02], + [ 1.01500e+01, 1.92300e+00, -1.22200e-01, -5.31400e-02], + [-6.27500e-01, 8.43800e-01, 3.91100e-02, -6.26800e-02], + [-3.49700e-01, 4.30800e-01, 6.12200e-02, -1.58700e-02], + [-1.42500e-01, 1.32200e-01, 3.71300e-02, -4.54700e-04], + [-7.54700e-02, -1.70400e-02, 2.15500e-02, 8.21500e-07]]) +# Reaction index: Chemkin #1359; RMG #70246 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), 2BF_radical_3(8); + +# Reaction 1358 +chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.11800e+00, -9.46800e-01, -8.57400e-01, -3.74600e-02], + [ 1.04000e+01, 2.30700e+00, -6.10300e-02, -6.27100e-02], + [-5.46500e-01, 8.12800e-01, 1.23500e-01, -5.96400e-02], + [-2.13600e-01, 3.02700e-01, 1.09300e-01, -8.81000e-03], + [-6.52600e-02, 5.39500e-02, 3.03200e-02, 1.51400e-02], + [-7.39100e-02, -2.09100e-02, 3.50200e-04, 8.16200e-03]]) +# Reaction index: Chemkin #1360; RMG #64465 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(3731); + +# Reaction 1359 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(3731) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.84600e+00, 8.97000e-01, -8.21000e-01, -1.04100e-01], + [ 1.12900e+01, 1.69300e+00, 1.57800e-01, -3.91800e-02], + [-6.21100e-01, 5.68700e-01, 1.75900e-01, -1.90300e-02], + [-3.49100e-01, 2.63400e-01, 1.02500e-01, 5.00400e-03], + [-6.86900e-02, 4.45700e-02, 2.92800e-02, 9.07400e-03], + [-3.93700e-02, -4.25200e-02, 5.57900e-03, 6.27300e-03]]) +# Reaction index: Chemkin #1361; RMG #64486 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C8H11O(3731); + +# Reaction 1360 +chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(3731) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.94000e+00, 1.22300e+00, -9.36500e-01, -1.57700e-01], + [ 9.58600e+00, 1.43100e+00, 2.99300e-01, -1.31500e-02], + [-3.16500e-01, 3.63600e-01, 8.96200e-02, -8.62600e-03], + [-2.65200e-01, 2.69700e-01, 9.11300e-02, -3.13800e-04], + [-1.97800e-01, 8.70500e-02, 5.44300e-02, 1.21600e-02], + [-1.15500e-01, -2.65000e-02, 1.28000e-02, 8.95500e-03]]) +# Reaction index: Chemkin #1362; RMG #70249 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C8H11O(1442); + +# Reaction 1361 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(1442) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.22900e+01, -1.06000e+00, -7.64700e-01, 1.61000e-02], + [ 1.12300e+01, 2.05900e+00, -8.17700e-02, -6.88500e-02], + [-2.54800e-01, 8.71800e-01, 4.58500e-02, -6.50500e-02], + [-2.85400e-01, 4.52600e-01, 6.20800e-02, -1.97800e-02], + [-1.83000e-01, 1.37200e-01, 4.00500e-02, 2.11600e-03], + [-1.11500e-01, -1.80400e-02, 2.33000e-02, 2.93900e-03]]) +# Reaction index: Chemkin #1363; RMG #70250 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C8H11O(1433); + +# Reaction 1362 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(1433) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.03300e+00, -1.28800e+00, -9.24700e-01, -4.57900e-02], + [ 9.92500e+00, 2.15700e+00, -3.99300e-02, -5.72300e-02], + [-6.95800e-01, 9.26800e-01, 8.01800e-02, -5.69400e-02], + [-3.30500e-01, 4.85400e-01, 8.59300e-02, -1.40800e-02], + [-1.35900e-01, 1.29000e-01, 4.14100e-02, 3.32700e-03], + [-8.85600e-02, -3.50200e-02, 1.78900e-02, 2.49200e-03]]) +# Reaction index: Chemkin #1364; RMG #70254 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C3H6(177); C8H11O(3731), C5H5O(1326); + +# Reaction 1363 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.13600e+00, -1.60200e+00, -8.88900e-01, -7.42600e-02], + [ 1.05600e+01, 1.95200e+00, 1.81100e-01, -3.95000e-02], + [-4.70000e-01, 5.71100e-01, 1.23800e-01, -4.85100e-02], + [-2.01000e-01, 3.06700e-01, 1.02600e-01, -9.68200e-03], + [-6.30100e-02, 6.98500e-02, 4.83600e-02, 1.47900e-02], + [-5.83600e-02, -4.69800e-02, 1.26600e-02, 1.10100e-02]]) +# Reaction index: Chemkin #1365; RMG #64570 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(3731); + +# Reaction 1364 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(3731) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.80700e+00, 1.33500e+00, -5.53500e-01, -4.50000e-02], + [ 3.03500e+00, 1.55900e+00, 8.26100e-02, -5.03300e-02], + [-5.73400e-01, 4.85200e-01, 9.89800e-02, -1.51400e-02], + [-2.51500e-01, 2.23700e-01, 6.96200e-02, -8.41700e-03], + [-6.46000e-02, 3.24400e-02, 3.83700e-02, 5.93500e-03], + [-2.27700e-02, -4.46200e-02, 1.27100e-02, 8.11700e-03]]) +# Reaction index: Chemkin #1366; RMG #64598 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(3731); + +# Reaction 1365 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(3731) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.23000e+00, 1.76600e+00, -4.36900e-01, -5.34300e-03], + [ 3.11500e+00, 9.51000e-01, -3.09100e-02, -4.41200e-02], + [-3.50800e-01, 4.43000e-01, 3.12500e-02, -3.73000e-02], + [-2.63700e-01, 2.28100e-01, 5.11300e-02, -2.70800e-02], + [-1.17700e-01, 5.43300e-02, 4.50400e-02, -1.60800e-03], + [-3.24500e-02, -1.69600e-02, 2.51800e-02, 8.90900e-03]]) +# Reaction index: Chemkin #1367; RMG #70251 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1374); + +# Reaction 1366 +chebyshev_reaction('C8H11O(3731) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.17600e+01, -1.39600e+00, -9.57100e-01, -9.26400e-02], + [ 1.28600e+01, 1.83300e+00, 1.51900e-01, -6.32000e-02], + [ 1.44200e-01, 5.46900e-01, 2.09900e-01, -4.76800e-02], + [-1.45000e-01, 3.22000e-01, 1.51100e-01, 8.21200e-03], + [-1.09200e-01, 6.15600e-02, 4.08800e-02, 2.47700e-02], + [-9.17200e-02, -6.37400e-02, -3.90900e-03, 1.28500e-02]]) +# Reaction index: Chemkin #1368; RMG #70252 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C2H4(103); C8H11O(3731), C6H7O(1325); + +# Reaction 1367 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.12200e+01, -1.60300e+00, -1.06600e+00, -9.44400e-02], + [ 1.32300e+01, 1.90800e+00, 2.24400e-01, -7.43400e-02], + [-2.20200e-02, 6.31100e-01, 2.39700e-01, -3.12900e-02], + [-1.68000e-01, 3.09300e-01, 1.25500e-01, 4.44400e-03], + [-1.00200e-01, 4.41900e-02, 3.14900e-02, 1.53700e-02], + [-8.66000e-02, -5.97000e-02, 2.51700e-03, 1.27600e-02]]) +# Reaction index: Chemkin #1369; RMG #70253 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1397); + +# Reaction 1368 +chebyshev_reaction('C8H11O(3731) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.06600e+01, -2.18800e+00, -6.71400e-01, -6.30300e-03], + [ 1.18900e+01, 2.08900e+00, -7.81800e-02, -6.16700e-02], + [-1.66200e-01, 7.62000e-01, 9.49000e-02, -6.34400e-02], + [-1.58700e-01, 3.38200e-01, 9.21300e-02, -1.13100e-02], + [-9.25200e-02, 7.67500e-02, 4.76100e-02, 2.09600e-03], + [-8.84300e-02, -4.09600e-02, 2.36100e-02, 2.80000e-03]]) +# Reaction index: Chemkin #1370; RMG #70255 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1422); + +# Reaction 1369 +chebyshev_reaction('C8H11O(3731) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.08700e+01, -2.19700e+00, -7.83600e-01, -3.40600e-02], + [ 1.26300e+01, 2.36800e+00, -6.32600e-02, -1.00200e-01], + [-2.32000e-01, 7.43300e-01, 2.07500e-01, -4.71400e-02], + [-2.87600e-01, 1.94000e-01, 1.35400e-01, 1.24200e-02], + [-1.02600e-01, -7.57200e-03, 2.18000e-02, 1.63300e-02], + [-4.81900e-02, -3.58800e-02, -4.97300e-03, 4.38000e-03]]) +# Reaction index: Chemkin #1371; RMG #70256 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(1423); + +# Reaction 1370 +chebyshev_reaction('C8H11O(3731) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.21900e+00, -2.30200e+00, -6.73600e-01, 5.53700e-04], + [ 1.18900e+01, 2.07600e+00, -9.49600e-02, -6.58200e-02], + [-1.50100e-01, 7.87900e-01, 8.83600e-02, -6.50000e-02], + [-1.48600e-01, 3.55200e-01, 8.95700e-02, -1.17000e-02], + [-8.91700e-02, 8.29000e-02, 4.64900e-02, 1.57200e-03], + [-8.73900e-02, -3.94300e-02, 2.36200e-02, 2.05600e-03]]) +# Reaction index: Chemkin #1372; RMG #70257 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C2H5(127); C8H11O(3731), C6H6O(1445); + +# Reaction 1371 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.89200e+00, -2.60700e+00, -8.63700e-01, -5.03200e-02], + [ 1.17400e+01, 2.53800e+00, 2.18800e-02, -7.23200e-02], + [-3.60700e-01, 7.57300e-01, 1.40700e-01, -5.25700e-02], + [-3.18400e-01, 2.20400e-01, 1.11900e-01, 2.85800e-03], + [-1.26500e-01, 1.15500e-02, 3.27700e-02, 1.47600e-02], + [-4.82400e-02, -2.93200e-02, 1.89600e-03, 4.16000e-03]]) +# Reaction index: Chemkin #1373; RMG #41295 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(7420); + +# Reaction 1372 +chebyshev_reaction('C8H11O(14) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.36100e+00, -7.69400e-01, -7.71600e-01, -5.67700e-02], + [ 1.31300e+01, 1.48400e+00, 1.25600e-01, -6.81700e-02], + [ 4.40100e-02, 4.93900e-01, 1.85300e-01, -3.48900e-02], + [-1.98700e-01, 2.37300e-01, 1.01900e-01, 7.40000e-03], + [-1.84100e-01, 4.36000e-02, 2.89800e-02, 1.35000e-02], + [-1.23900e-01, -3.84400e-02, 5.58200e-03, 9.99400e-03]]) +# Reaction index: Chemkin #1374; RMG #64905 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(7420); + +# Reaction 1373 +chebyshev_reaction('C8H11O(3608) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.64800e-01, 3.98400e-01, -4.91600e-01, -1.77300e-02], + [ 8.38400e+00, 6.50300e-01, 6.39200e-02, -5.01000e-02], + [ 3.35000e-01, 3.85200e-01, 1.13100e-01, -3.44600e-02], + [-1.29700e-01, 2.36000e-01, 7.71300e-02, -6.80500e-03], + [-1.26500e-01, 5.02500e-02, 3.46900e-02, 1.12100e-02], + [-5.77600e-02, -2.91700e-02, 1.17700e-02, 1.44000e-02]]) +# Reaction index: Chemkin #1375; RMG #65082 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(7420); + +# Reaction 1374 +chebyshev_reaction('C8H11O(1346) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62400e-01, 1.08200e-01, -6.31800e-01, -6.04200e-02], + [ 8.76500e+00, 8.58900e-01, 1.48000e-01, -3.68500e-02], + [ 3.03300e-01, 3.66100e-01, 1.13400e-01, -2.58900e-02], + [-1.30100e-01, 2.58300e-01, 8.63000e-02, -4.80600e-03], + [-1.38800e-01, 5.46700e-02, 3.74800e-02, 1.21800e-02], + [-7.28500e-02, -3.71600e-02, 7.58600e-03, 1.30200e-02]]) +# Reaction index: Chemkin #1376; RMG #69849 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(7420); + +# Reaction 1375 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.66800e+01, -1.01400e+00, -9.71000e-01, -1.20300e-01], + [ 2.02700e+01, 1.71000e+00, 2.77700e-01, -5.53600e-02], + [-7.10000e-02, 5.33900e-01, 2.34100e-01, -3.95500e-03], + [-2.21700e-01, 2.66700e-01, 1.09500e-01, 1.46700e-02], + [-1.13000e-01, 3.24700e-02, 2.33200e-02, 1.22100e-02], + [-7.71000e-02, -6.50400e-02, -2.74400e-03, 9.82600e-03]]) +# Reaction index: Chemkin #1377; RMG #69877 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(7420); + +# Reaction 1376 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.82400e+01, -7.38900e-01, -8.53100e-01, -1.32500e-01], + [ 2.00800e+01, 1.72000e+00, 2.76700e-01, -3.09500e-02], + [ 9.61400e-02, 3.81300e-01, 1.70400e-01, -2.50700e-03], + [-1.14300e-01, 2.04700e-01, 9.98400e-02, 1.57700e-02], + [-1.39300e-01, 4.72100e-02, 3.28300e-02, 1.60000e-02], + [-1.15400e-01, -4.30900e-02, 6.23100e-04, 8.51700e-03]]) +# Reaction index: Chemkin #1378; RMG #69905 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(7420); + +# Reaction 1377 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.64600e+01, -1.47300e+00, -6.19700e-01, -3.80700e-02], + [ 1.96300e+01, 1.84600e+00, -1.36800e-02, -5.46400e-02], + [-1.32700e-01, 6.47200e-01, 1.16500e-01, -3.83600e-02], + [-2.13900e-01, 2.78800e-01, 8.48100e-02, 2.92500e-03], + [-1.20100e-01, 5.78000e-02, 3.63300e-02, -1.40400e-04], + [-8.12400e-02, -4.45600e-02, 1.56100e-02, -5.50700e-05]]) +# Reaction index: Chemkin #1379; RMG #69933 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(7420); + +# Reaction 1378 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.21300e+01, -1.59400e+00, -7.94700e-01, -9.27400e-02], + [ 2.46500e+01, 2.23500e+00, 7.25900e-02, -6.33300e-02], + [-5.16000e-02, 5.53400e-01, 2.07500e-01, -2.29800e-02], + [-3.82600e-02, 1.22200e-01, 1.14100e-01, 2.11600e-02], + [-2.99600e-02, -6.59900e-03, 1.17500e-02, 1.51800e-02], + [-8.70100e-02, -2.99600e-02, -9.94200e-03, 2.39200e-03]]) +# Reaction index: Chemkin #1380; RMG #69961 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(7420); + +# Reaction 1379 +chebyshev_reaction('C8H11O(10) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.76900e+00, -2.82600e-01, -7.59400e-01, -1.31800e-01], + [ 1.45300e+01, 1.41200e+00, 2.23700e-01, -2.80300e-02], + [-2.71400e-02, 3.45800e-01, 2.01800e-01, 1.43600e-02], + [-1.29800e-01, 1.70500e-01, 8.97500e-02, 2.14500e-02], + [-3.70600e-02, 3.26300e-02, 1.49000e-02, 8.24700e-03], + [-6.26700e-02, -3.90600e-02, -4.00300e-03, 5.32500e-03]]) +# Reaction index: Chemkin #1381; RMG #69989 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(7420); + +# Reaction 1380 +chebyshev_reaction('C8H11O(12) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.51600e+00, 1.58700e-01, -8.01200e-01, -1.84000e-01], + [ 1.33500e+01, 9.51800e-01, 3.17700e-01, 2.14600e-02], + [ 3.73700e-01, 2.21100e-01, 8.87700e-02, 5.11200e-03], + [-1.02900e-01, 2.24600e-01, 8.95400e-02, 9.79300e-03], + [-1.90400e-01, 5.92500e-02, 3.91200e-02, 1.47600e-02], + [-1.34800e-01, -3.41600e-02, -2.73700e-04, 8.39700e-03]]) +# Reaction index: Chemkin #1382; RMG #70017 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(7420); + +# Reaction 1381 +chebyshev_reaction('C8H11O(1442) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74000e+01, -1.75000e+00, -7.19600e-01, -3.79900e-02], + [ 2.03700e+01, 1.99400e+00, 3.06000e-02, -6.70800e-02], + [ 2.62900e-02, 6.81100e-01, 1.26000e-01, -3.97500e-02], + [-1.92600e-01, 3.02200e-01, 8.78800e-02, -8.75100e-04], + [-1.61700e-01, 6.10200e-02, 3.96500e-02, 2.36800e-03], + [-1.15900e-01, -4.73500e-02, 1.73000e-02, 2.64600e-03]]) +# Reaction index: Chemkin #1383; RMG #70045 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(7420); + +# Reaction 1382 +chebyshev_reaction('C8H11O(1433) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.61100e+01, -1.95300e+00, -8.60200e-01, -9.64200e-02], + [ 1.91400e+01, 2.06500e+00, 7.05500e-02, -5.49700e-02], + [-1.42800e-01, 7.17500e-01, 1.54600e-01, -3.05000e-02], + [-1.64900e-01, 3.30100e-01, 1.07600e-01, 5.21900e-03], + [-9.82700e-02, 5.61200e-02, 3.95800e-02, 3.23000e-03], + [-8.90600e-02, -6.04900e-02, 1.13600e-02, 2.07600e-03]]) +# Reaction index: Chemkin #1384; RMG #70073 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C7H8O(7420); C3H6(177), R1_44(40); + +# Reaction 1383 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.68700e+01, -2.40600e+00, -7.58900e-01, -1.25500e-01], + [ 1.84100e+01, 1.65500e+00, 2.85900e-01, -1.48300e-02], + [ 2.57500e-01, 2.89600e-01, 1.58700e-01, -2.04200e-03], + [ 2.87700e-02, 1.56600e-01, 9.11500e-02, 2.17200e-02], + [-2.16200e-02, 2.43700e-02, 2.08500e-02, 1.57500e-02], + [-6.25600e-02, -4.71200e-02, -6.87000e-03, 5.84800e-03]]) +# Reaction index: Chemkin #1385; RMG #70101 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(7420); + +# Reaction 1384 +chebyshev_reaction('C8H11O(1730) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.05000e-01, 4.31800e-01, -5.60700e-01, -8.63900e-02], + [ 7.80400e+00, 8.87600e-01, 1.96900e-01, -1.78700e-02], + [ 2.42900e-01, 2.88300e-01, 1.15500e-01, -1.50900e-05], + [-4.99900e-02, 1.84500e-01, 7.66800e-02, 8.92000e-03], + [-4.45200e-02, 2.02400e-02, 2.40500e-02, 1.24900e-02], + [-3.84000e-02, -4.40900e-02, -2.89000e-03, 8.49500e-03]]) +# Reaction index: Chemkin #1386; RMG #70190 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(7420); + +# Reaction 1385 +chebyshev_reaction('C8H11O(3731) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.93400e-01, 1.15200e+00, -2.90000e-01, -1.69500e-02], + [ 1.02200e+01, 2.53500e-01, 4.56200e-02, -1.60100e-02], + [-7.53200e-02, 1.99200e-01, 4.50400e-02, -1.97400e-02], + [-1.57800e-01, 1.32600e-01, 3.34600e-02, -1.05900e-02], + [-7.88900e-02, 3.53800e-02, 1.84500e-02, 3.11500e-03], + [-2.93900e-02, -4.14600e-03, 9.50800e-03, 6.31800e-03]]) +# Reaction index: Chemkin #1387; RMG #41289 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(7414); + +# Reaction 1386 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.17300e+00, -6.31700e-01, -1.00400e+00, -2.73100e-02], + [ 9.47800e+00, 2.00600e+00, 8.97700e-02, -7.81300e-02], + [-5.40300e-01, 7.30700e-01, 1.26900e-01, -4.72900e-02], + [-4.05200e-01, 4.27000e-01, 8.39200e-02, -1.73100e-02], + [-2.92700e-01, 1.43200e-01, 4.01500e-02, 3.67200e-03], + [-1.65200e-01, -1.43800e-02, 1.74200e-02, 6.65300e-03]]) +# Reaction index: Chemkin #1388; RMG #64899 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(7414); + +# Reaction 1387 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.75400e+00, 6.82800e-01, -6.59100e-01, 4.16200e-04], + [ 3.12200e+00, 1.43200e+00, -1.15600e-02, -6.98900e-02], + [-3.32300e-01, 5.90000e-01, 6.78900e-02, -3.90400e-02], + [-2.94100e-01, 3.23300e-01, 6.73900e-02, -2.75300e-02], + [-2.13200e-01, 1.03800e-01, 5.07000e-02, -1.35200e-03], + [-1.01300e-01, -9.90100e-03, 2.74700e-02, 8.54500e-03]]) +# Reaction index: Chemkin #1389; RMG #65076 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(7414); + +# Reaction 1388 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.93400e+00, 3.34200e-02, -8.28100e-01, -2.62700e-02], + [ 3.95200e+00, 1.90600e+00, 5.04000e-02, -7.93200e-02], + [-4.23400e-01, 6.07200e-01, 9.94200e-02, -3.08900e-02], + [-2.93900e-01, 3.44200e-01, 7.55500e-02, -2.15200e-02], + [-2.20500e-01, 1.07800e-01, 4.94200e-02, 1.35000e-04], + [-1.15600e-01, -2.19700e-02, 2.28500e-02, 7.45900e-03]]) +# Reaction index: Chemkin #1390; RMG #69843 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C8H11O(7414); + +# Reaction 1389 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41000e+01, -8.37800e-01, -1.23800e+00, -7.69700e-02], + [ 1.69800e+01, 2.24000e+00, 2.47700e-01, -7.29600e-02], + [-5.64200e-01, 7.71500e-01, 1.94000e-01, -3.09300e-02], + [-4.26100e-01, 4.49300e-01, 1.04800e-01, -1.02400e-02], + [-2.37000e-01, 1.24900e-01, 3.92000e-02, 5.50700e-03], + [-1.30100e-01, -3.76100e-02, 1.27600e-02, 6.87400e-03]]) +# Reaction index: Chemkin #1391; RMG #69871 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), C8H11O(7414); + +# Reaction 1390 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51200e+01, -7.49800e-01, -1.13300e+00, -9.21400e-02], + [ 1.65200e+01, 2.31400e+00, 2.54700e-01, -5.78600e-02], + [-5.26100e-01, 6.66600e-01, 1.43000e-01, -1.60900e-02], + [-3.61600e-01, 4.29900e-01, 9.04900e-02, -9.00700e-03], + [-2.76400e-01, 1.72900e-01, 4.60700e-02, 4.41000e-03], + [-1.71200e-01, -7.43200e-03, 1.57200e-02, 5.34600e-03]]) +# Reaction index: Chemkin #1392; RMG #69899 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), C8H11O(7414); + +# Reaction 1391 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.33100e+01, -1.51600e+00, -8.09000e-01, -1.42200e-02], + [ 1.61300e+01, 2.22400e+00, 3.18100e-03, -4.74100e-02], + [-6.65900e-01, 8.36200e-01, 7.04800e-02, -3.01900e-02], + [-4.16500e-01, 4.72900e-01, 5.61900e-02, -5.24100e-03], + [-2.50900e-01, 1.85300e-01, 2.74100e-02, -2.32500e-03], + [-1.45000e-01, 8.55200e-03, 1.31200e-02, -3.48600e-03]]) +# Reaction index: Chemkin #1393; RMG #69927 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), C8H11O(7414); + +# Reaction 1392 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.91300e+01, -1.66800e+00, -9.87900e-01, -6.27100e-02], + [ 2.13100e+01, 2.58900e+00, 6.10100e-02, -5.19200e-02], + [-5.84100e-01, 8.05200e-01, 1.43500e-01, -2.91300e-02], + [-2.90500e-01, 3.59000e-01, 1.04700e-01, -5.00300e-03], + [-1.79700e-01, 1.13000e-01, 2.76600e-02, 9.88400e-03], + [-1.43100e-01, 2.34000e-03, -4.22700e-03, 5.54200e-03]]) +# Reaction index: Chemkin #1394; RMG #69955 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(7414); + +# Reaction 1393 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.25100e+00, 6.19900e-02, -1.04000e+00, -1.11000e-01], + [ 1.11400e+01, 2.03600e+00, 2.11400e-01, -5.29000e-02], + [-5.79600e-01, 6.13000e-01, 1.87100e-01, -1.35600e-02], + [-3.55500e-01, 3.43800e-01, 1.03500e-01, -1.74000e-03], + [-1.59700e-01, 1.05200e-01, 3.70500e-02, 4.01300e-03], + [-1.06700e-01, -2.55900e-02, 1.16400e-02, 5.14000e-03]]) +# Reaction index: Chemkin #1395; RMG #69983 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C8H11O(7414); + +# Reaction 1394 +chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.32200e+00, 3.04800e-01, -1.16000e+00, -1.54400e-01], + [ 9.48800e+00, 1.80100e+00, 3.31300e-01, -3.40300e-02], + [-2.80400e-01, 4.40600e-01, 1.09400e-01, -9.61300e-03], + [-2.74000e-01, 3.49400e-01, 9.83200e-02, -5.90000e-03], + [-2.84500e-01, 1.41000e-01, 6.04900e-02, 7.48800e-03], + [-1.80300e-01, -1.12200e-02, 1.79000e-02, 7.24600e-03]]) +# Reaction index: Chemkin #1396; RMG #70011 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), C8H11O(7414); + +# Reaction 1395 +chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.42100e+01, -1.81000e+00, -9.03200e-01, -7.85000e-03], + [ 1.68900e+01, 2.35400e+00, 4.38500e-02, -6.24100e-02], + [-5.04000e-01, 8.62200e-01, 7.81100e-02, -3.26600e-02], + [-3.93400e-01, 4.93400e-01, 5.76300e-02, -9.27000e-03], + [-2.91800e-01, 1.89400e-01, 3.04900e-02, 1.83600e-04], + [-1.79900e-01, 7.25500e-03, 1.49300e-02, -5.72100e-04]]) +# Reaction index: Chemkin #1397; RMG #70039 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), C8H11O(7414); + +# Reaction 1396 +chebyshev_reaction('C8H11O(1433) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.30100e+01, -2.02300e+00, -1.06000e+00, -6.93300e-02], + [ 1.56500e+01, 2.45700e+00, 8.40000e-02, -5.06500e-02], + [-6.68700e-01, 9.17400e-01, 1.07800e-01, -2.53200e-02], + [-3.63200e-01, 5.27600e-01, 7.86900e-02, -4.52900e-03], + [-2.27400e-01, 1.82800e-01, 3.12100e-02, 9.40000e-04], + [-1.51900e-01, -8.95300e-03, 9.69800e-03, -1.10900e-03]]) +# Reaction index: Chemkin #1398; RMG #70067 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C3H6(177), C8H11O(7414); C5H5O(1326), C8H11O(7414); + +# Reaction 1397 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.40900e+01, -2.25300e+00, -1.03700e+00, -9.88300e-02], + [ 1.47500e+01, 2.38300e+00, 2.85000e-01, -4.09000e-02], + [-3.88000e-01, 5.95100e-01, 1.39200e-01, -2.32900e-02], + [-2.16000e-01, 3.65600e-01, 9.74800e-02, -6.48600e-03], + [-1.45000e-01, 1.21400e-01, 4.59100e-02, 8.85700e-03], + [-1.07400e-01, -3.35300e-02, 1.09200e-02, 6.52500e-03]]) +# Reaction index: Chemkin #1399; RMG #70095 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(7414); + +# Reaction 1398 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.39400e+00, 3.05100e-01, -7.68300e-01, -4.18500e-02], + [ 2.99800e+00, 1.97700e+00, 1.09300e-01, -6.83000e-02], + [-5.61700e-01, 6.07500e-01, 1.23400e-01, -1.63900e-02], + [-2.87000e-01, 3.28500e-01, 7.96300e-02, -1.30100e-02], + [-1.68400e-01, 9.80400e-02, 4.40300e-02, 2.38300e-03], + [-9.91400e-02, -2.50500e-02, 1.70500e-02, 6.31400e-03]]) +# Reaction index: Chemkin #1400; RMG #70209 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C8H11O(7414); + +# Reaction 1399 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.41200e+00, 1.18900e+00, -3.55000e-01, 3.42600e-02], + [ 1.30700e+00, 1.18000e+00, -1.53800e-01, -6.71300e-02], + [-4.91400e-01, 5.05000e-01, 2.13200e-02, -4.16400e-02], + [-3.01800e-01, 2.41000e-01, 3.57100e-02, -1.74600e-02], + [-1.52100e-01, 8.07900e-02, 3.61900e-02, -5.45200e-03], + [-5.82400e-02, 7.29100e-04, 2.42000e-02, 3.82200e-03]]) +# Reaction index: Chemkin #1401; RMG #1000 +# Library reaction: CurranPentane +# Flux pairs: C3H3(149), hcch(101); OH_rad(18), CH2O(86); + +# Reaction 1400 +reaction('OH_rad(18) + C3H3(149) <=> CH2O(86) + hcch(101)', [2.000000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #1402; RMG #1002 +# Library reaction: CurranPentane +# Flux pairs: C3H3(149), C2H4(103); OH_rad(18), CO(108); + +# Reaction 1401 +reaction('OH_rad(18) + C3H3(149) <=> CO(108) + C2H4(103)', [1.000000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1403; RMG #11735 +# PDep reaction: PDepNetwork #40 +# Flux pairs: C5H5O(1326), CHCHO(145); C5H5O(1326), C3H3(149); + +# Reaction 1402 +chebyshev_reaction('C5H5O(1326) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.92200e+01, 1.27200e+00, -3.72200e-01, -1.07700e-01], + [ 3.28700e+01, 2.07000e-01, 1.11500e-01, 3.68100e-02], + [ 2.26800e-01, -3.04500e-03, 7.39600e-05, 4.23000e-05], + [ 2.55700e-01, 2.99200e-02, 5.62200e-03, -7.62100e-03], + [ 1.06200e-01, 1.86700e-02, 6.31300e-03, -1.07800e-03], + [-3.14600e-02, 8.96300e-03, 5.06300e-03, 2.27400e-03]]) +# Reaction index: Chemkin #1404; RMG #12510 +# PDep reaction: PDepNetwork #119 +# Flux pairs: C5H5O(1347), CHCHO(145); C5H5O(1347), C3H3(149); + +# Reaction 1403 +chebyshev_reaction('C5H5O(1347) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.91200e+01, 1.73000e+00, -1.54200e-01, -5.63800e-02], + [ 2.46900e+01, 1.13400e-01, 5.98000e-02, 1.68800e-02], + [-2.90700e-01, 2.26300e-02, 1.51100e-02, 7.40300e-03], + [-2.39300e-01, 2.54500e-02, 1.38700e-02, 4.51000e-03], + [-1.21600e-01, 2.08500e-02, 1.10800e-02, 3.30300e-03], + [-2.82600e-02, 6.39000e-03, 3.63100e-03, 1.33600e-03]]) +# Reaction index: Chemkin #1405; RMG #15185 +# PDep reaction: PDepNetwork #127 +# Flux pairs: C5H5O(2020), CHCHO(145); C5H5O(2020), C3H3(149); + +# Reaction 1404 +chebyshev_reaction('C5H5O(2020) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.78400e+01, 1.65200e+00, -1.60000e-01, -3.40000e-02], + [ 2.30200e+01, 2.43100e-01, 8.16800e-02, -7.25000e-03], + [-1.15500e-01, 6.13600e-03, 1.47900e-02, 9.56300e-03], + [-3.83100e-02, 6.97800e-03, 7.07300e-03, 5.55300e-03], + [-6.59500e-02, 1.51900e-02, 7.28700e-03, 2.16600e-03], + [-5.43300e-02, 5.64900e-03, 2.67200e-03, 5.64500e-04]]) +# Reaction index: Chemkin #1406; RMG #17307 +# PDep reaction: PDepNetwork #192 +# Flux pairs: C#CCCCC(1348), C3H3(149); C#CCCCC(1348), NC3H7(175); + +# Reaction 1405 +chebyshev_reaction('C#CCCCC(1348) (+ M) <=> C3H3(149) + NC3H7(175) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.57400e+01, 1.70300e-01, -3.88400e-02, 1.66100e-03], + [ 2.38200e+01, 3.12200e-01, -6.82200e-02, 1.72000e-03], + [-3.52100e-01, 2.39500e-01, -4.51600e-02, -1.61600e-03], + [-1.85300e-01, 1.50600e-01, -1.95600e-02, -4.19300e-03], + [-9.47400e-02, 7.34800e-02, -1.11700e-03, -4.47100e-03], + [-4.08500e-02, 2.33700e-02, 6.65300e-03, -2.79000e-03]]) +# Reaction index: Chemkin #1407; RMG #18692 +# PDep reaction: PDepNetwork #211 +# Flux pairs: CdCCdCCJdO(406), CHCHO(145); CdCCdCCJdO(406), C3H3(149); + +# Reaction 1406 +chebyshev_reaction('CdCCdCCJdO(406) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.53100e+01, 7.78300e-01, -5.32800e-01, -8.53300e-02], + [ 2.85100e+01, 5.54000e-01, 1.87000e-01, -1.39400e-02], + [-4.68900e-01, 7.47000e-02, 5.75800e-02, 2.52100e-02], + [-1.44500e-01, 5.22900e-02, 1.77300e-02, 2.23900e-03], + [-7.64500e-02, 3.51300e-02, 9.75500e-03, -2.08800e-03], + [-6.40500e-02, 1.04200e-02, 5.41200e-03, 9.30900e-04]]) +# Reaction index: Chemkin #1408; RMG #19826 +# PDep reaction: PDepNetwork #220 +# Flux pairs: C5H5O(2021), CHCHO(145); C5H5O(2021), C3H3(149); + +# Reaction 1407 +chebyshev_reaction('C5H5O(2021) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54900e+01, 8.73400e-01, -5.05600e-01, -9.20500e-02], + [ 2.00200e+01, 5.60300e-01, 2.05300e-01, -1.21900e-03], + [-5.97200e-01, 8.88500e-02, 6.22000e-02, 2.69500e-02], + [-2.84600e-01, 5.89100e-02, 2.07600e-02, 2.48100e-03], + [-1.35100e-01, 4.16400e-02, 1.39500e-02, -8.29700e-04], + [-6.24700e-02, 1.38400e-02, 8.38700e-03, 2.58400e-03]]) +# Reaction index: Chemkin #1409; RMG #68644 +# PDep reaction: PDepNetwork #912 +# Flux pairs: C6H10(2733), C3H3(149); C6H10(2733), NC3H7(175); + +# Reaction 1408 +chebyshev_reaction('C6H10(2733) (+ M) <=> C3H3(149) + NC3H7(175) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.95800e+00, 2.19400e-01, -9.33900e-02, -2.17200e-02], + [ 1.13900e+01, 5.29300e-01, -7.05500e-02, 5.83600e-03], + [ 1.31100e-01, 3.66400e-01, -4.31500e-02, -3.99600e-03], + [-3.08900e-01, 2.09600e-01, 9.72700e-04, -3.06200e-03], + [-2.43300e-01, 7.16700e-02, 1.57000e-02, -3.85600e-03], + [-8.86600e-02, -2.97300e-03, 1.32000e-02, -2.20500e-03]]) +# Reaction index: Chemkin #1410; RMG #71554 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(7420); + +# Reaction 1409 +chebyshev_reaction('C8H11O(7414) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31900e+01, 2.59600e-01, -5.22000e-01, -8.26900e-03], + [ 2.12900e+01, 1.08000e+00, 1.56200e-01, -9.16700e-02], + [-1.05200e-01, 3.04600e-01, 1.34500e-01, 2.05100e-03], + [-2.45800e-01, 9.06800e-02, 6.24400e-02, 1.80800e-02], + [-1.42200e-01, 5.07900e-02, 2.01400e-02, 7.69200e-03], + [-6.04000e-02, 5.75100e-03, 5.52900e-03, 4.00700e-03]]) +# Reaction index: Chemkin #1411; RMG #71555 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1374); + +# Reaction 1410 +chebyshev_reaction('C8H11O(7414) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.41400e+01, -2.16800e+00, -1.12500e+00, -9.84100e-02], + [ 2.38900e+01, 2.60500e+00, 2.65700e-01, -1.10000e-01], + [ 1.33400e-01, 5.61200e-01, 2.44900e-01, -1.42400e-02], + [-2.04300e-01, 2.51400e-01, 1.45100e-01, 2.27900e-02], + [-1.67100e-01, 8.50900e-02, 4.06000e-02, 1.66600e-02], + [-1.24500e-01, -4.07500e-02, -1.98900e-04, 7.51400e-03]]) +# Reaction index: Chemkin #1412; RMG #71556 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), C2H4(103); C8H11O(7414), C6H7O(1325); + +# Reaction 1411 +chebyshev_reaction('C8H11O(7414) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.35800e+01, -2.34100e+00, -1.24200e+00, -1.03000e-01], + [ 2.42800e+01, 2.60800e+00, 3.46900e-01, -1.12900e-01], + [-2.93800e-02, 6.47400e-01, 2.68300e-01, -2.99500e-03], + [-2.38800e-01, 2.63700e-01, 1.19400e-01, 1.64300e-02], + [-1.62800e-01, 7.44500e-02, 3.37000e-02, 9.62100e-03], + [-1.19200e-01, -3.89300e-02, 6.27300e-03, 7.76900e-03]]) +# Reaction index: Chemkin #1413; RMG #71557 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1397); + +# Reaction 1412 +chebyshev_reaction('C8H11O(7414) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.29900e+01, -3.04200e+00, -8.30100e-01, -8.15000e-03], + [ 2.29700e+01, 2.80500e+00, 4.80500e-02, -1.06600e-01], + [-1.92400e-01, 8.07000e-01, 1.27700e-01, -2.90400e-02], + [-2.47200e-01, 3.08200e-01, 7.60200e-02, 7.82400e-03], + [-1.64600e-01, 1.21500e-01, 3.68600e-02, -3.54100e-03], + [-1.25400e-01, -1.13500e-02, 2.24800e-02, -4.61300e-03]]) +# Reaction index: Chemkin #1414; RMG #71559 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1422); + +# Reaction 1413 +chebyshev_reaction('C8H11O(7414) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.32100e+01, -3.01700e+00, -9.41200e-01, -3.91200e-02], + [ 2.36900e+01, 3.07400e+00, 6.38700e-02, -1.37400e-01], + [-2.64300e-01, 7.86100e-01, 2.29500e-01, -1.38600e-02], + [-3.81400e-01, 1.70200e-01, 1.20100e-01, 2.35600e-02], + [-1.73800e-01, 3.39000e-02, 1.97100e-02, 8.53000e-03], + [-7.98400e-02, -1.46100e-02, -2.50200e-03, -1.64800e-04]]) +# Reaction index: Chemkin #1415; RMG #71560 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(1423); + +# Reaction 1414 +chebyshev_reaction('C8H11O(7414) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.15300e+01, -3.18200e+00, -8.32800e-01, 1.15900e-03], + [ 2.29900e+01, 2.78600e+00, 2.96300e-02, -1.11900e-01], + [-1.75100e-01, 8.37500e-01, 1.23600e-01, -3.14600e-02], + [-2.40100e-01, 3.28800e-01, 7.45000e-02, 7.91300e-03], + [-1.63800e-01, 1.31200e-01, 3.48000e-02, -3.71000e-03], + [-1.26400e-01, -6.95000e-03, 2.16300e-02, -5.16500e-03]]) +# Reaction index: Chemkin #1416; RMG #113868 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), C8H11O(7414); C6H6O(1445), C8H11O(7414); + +# Reaction 1415 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(7414) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.64300e+00, -3.22600e+00, -9.85600e-01, -7.77900e-02], + [ 1.20300e+01, 2.89300e+00, 1.42900e-01, -6.39700e-02], + [-2.30900e-01, 7.64000e-01, 1.39800e-01, -2.24700e-02], + [-3.14700e-01, 2.80900e-01, 9.60600e-02, 5.03900e-03], + [-2.07300e-01, 6.86500e-02, 3.06300e-02, 9.10500e-03], + [-1.00400e-01, -1.28300e-02, -7.56800e-04, 1.45000e-03]]) +# Reaction index: Chemkin #1417; RMG #73114 +# PDep reaction: PDepNetwork #927 +# Flux pairs: C7H8O(13162), C7H8O(7420); + +# Reaction 1416 +chebyshev_reaction('C7H8O(13162) (+ M) <=> C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.68000e+00, 2.22600e+00, -5.87600e-02, 1.11300e-02], + [-7.32000e-01, 3.78600e-01, -7.58100e-02, 6.53300e-03], + [-3.65900e-01, 2.57100e-01, -2.52300e-02, -9.16200e-03], + [-2.33300e-01, 1.57800e-01, 1.22100e-03, -1.12300e-02], + [-1.51000e-01, 9.38800e-02, 5.93000e-03, -5.28700e-03], + [-9.36800e-02, 5.23000e-02, 4.13600e-03, -2.91000e-04]]) +# Reaction index: Chemkin #1418; RMG #47082 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(8514); + +# Reaction 1417 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.85000e+00, -1.64400e+00, -1.21600e+00, -5.80300e-03], + [ 9.50800e+00, 2.47000e+00, 1.47000e-01, -1.10100e-01], + [-6.06800e-01, 7.50400e-01, 1.71600e-01, -3.51000e-02], + [-3.51500e-01, 4.54100e-01, 8.08500e-02, -1.11700e-02], + [-2.67100e-01, 1.93200e-01, 3.38900e-02, -6.07000e-04], + [-1.79000e-01, 1.30100e-02, 1.71200e-02, 3.69700e-03]]) +# Reaction index: Chemkin #1419; RMG #65038 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(8514); + +# Reaction 1418 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.98600e+00, -4.63400e-01, -8.68000e-01, 2.73800e-02], + [ 3.20400e+00, 2.00800e+00, 6.34000e-03, -1.09600e-01], + [-4.09900e-01, 7.02300e-01, 1.26100e-01, -4.04800e-02], + [-2.58400e-01, 3.77600e-01, 7.94800e-02, -1.90200e-02], + [-1.93700e-01, 1.55000e-01, 4.64100e-02, -1.12800e-03], + [-1.18500e-01, 1.23300e-02, 2.67000e-02, 5.82200e-03]]) +# Reaction index: Chemkin #1420; RMG #70597 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C8H11O(8514); + +# Reaction 1419 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.37200e+00, -2.49800e-01, -5.01000e-01, 5.73800e-02], + [ 1.70900e+00, 1.78000e+00, -2.14000e-01, -8.50300e-02], + [-5.10100e-01, 7.10800e-01, 5.89800e-02, -5.65000e-02], + [-2.57200e-01, 3.30000e-01, 5.78000e-02, -1.69900e-02], + [-1.30000e-01, 1.38400e-01, 3.73400e-02, -2.29900e-03], + [-7.85800e-02, 2.72900e-02, 2.30200e-02, 4.21600e-03]]) +# Reaction index: Chemkin #1421; RMG #70999 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C8H11O(8514); + +# Reaction 1420 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47600e+01, -1.76700e+00, -1.44300e+00, -6.03000e-02], + [ 1.69600e+01, 2.69100e+00, 3.13000e-01, -9.90300e-02], + [-6.37500e-01, 7.66800e-01, 2.26900e-01, -1.62100e-02], + [-3.68900e-01, 4.69400e-01, 9.69000e-02, -7.10600e-03], + [-2.09000e-01, 1.74900e-01, 3.58900e-02, -8.68000e-05], + [-1.45500e-01, -1.20100e-02, 1.58300e-02, 4.37000e-03]]) +# Reaction index: Chemkin #1422; RMG #71045 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), C8H11O(8514); + +# Reaction 1421 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.57800e+01, -1.74600e+00, -1.33600e+00, -6.80600e-02], + [ 1.65500e+01, 2.75900e+00, 3.11700e-01, -8.55700e-02], + [-5.90400e-01, 6.75800e-01, 1.82600e-01, -5.36100e-03], + [-3.07200e-01, 4.53400e-01, 8.69700e-02, -4.69000e-03], + [-2.50000e-01, 2.23400e-01, 4.02800e-02, -2.95800e-04], + [-1.87000e-01, 2.03700e-02, 1.59200e-02, 2.36500e-03]]) +# Reaction index: Chemkin #1423; RMG #71091 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), C8H11O(8514); + +# Reaction 1422 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39700e+01, -2.52800e+00, -1.00900e+00, 7.35900e-03], + [ 1.61800e+01, 2.65100e+00, 7.55200e-02, -7.73300e-02], + [-7.17600e-01, 8.25900e-01, 1.19700e-01, -1.61400e-02], + [-3.53100e-01, 4.80800e-01, 5.57200e-02, 1.86000e-03], + [-2.18800e-01, 2.27900e-01, 2.25300e-02, -5.46900e-03], + [-1.58000e-01, 3.30400e-02, 1.34800e-02, -5.23200e-03]]) +# Reaction index: Chemkin #1424; RMG #71137 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), C8H11O(8514); + +# Reaction 1423 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97900e+01, -2.65900e+00, -1.18400e+00, -4.32400e-02], + [ 2.13400e+01, 3.01000e+00, 1.37600e-01, -7.96000e-02], + [-6.43000e-01, 7.90100e-01, 1.88600e-01, -1.45500e-02], + [-2.31600e-01, 3.72200e-01, 1.02100e-01, -8.65400e-04], + [-1.50900e-01, 1.59800e-01, 2.45700e-02, 4.49600e-03], + [-1.57500e-01, 2.69900e-02, -2.04700e-03, 3.57900e-03]]) +# Reaction index: Chemkin #1425; RMG #71183 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(8514); + +# Reaction 1424 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.93300e+00, -8.50800e-01, -1.25200e+00, -9.65700e-02], + [ 1.11000e+01, 2.51800e+00, 2.72500e-01, -8.49800e-02], + [-6.67400e-01, 6.29800e-01, 2.20800e-01, -1.85100e-03], + [-3.07200e-01, 3.75200e-01, 9.81300e-02, 1.19000e-04], + [-1.35800e-01, 1.59800e-01, 3.60200e-02, -2.02700e-03], + [-1.23200e-01, 5.24200e-04, 1.60900e-02, 2.47500e-03]]) +# Reaction index: Chemkin #1426; RMG #71229 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C8H11O(8514); + +# Reaction 1425 +chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.00900e+00, -6.84900e-01, -1.36900e+00, -1.28300e-01], + [ 9.48900e+00, 2.29400e+00, 3.70900e-01, -6.88200e-02], + [-3.61600e-01, 4.88800e-01, 1.48300e-01, -5.83100e-03], + [-2.29100e-01, 3.84800e-01, 9.91800e-02, -3.27200e-03], + [-2.59900e-01, 1.90400e-01, 5.72800e-02, 2.37200e-03], + [-1.94500e-01, 1.32800e-02, 2.01900e-02, 3.68200e-03]]) +# Reaction index: Chemkin #1427; RMG #71275 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), C8H11O(8514); + +# Reaction 1426 +chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.48700e+01, -2.82600e+00, -1.10400e+00, 1.35600e-02], + [ 1.69400e+01, 2.77900e+00, 1.16400e-01, -9.17500e-02], + [-5.53400e-01, 8.51100e-01, 1.28000e-01, -1.83800e-02], + [-3.28900e-01, 5.00800e-01, 5.75500e-02, -2.09400e-03], + [-2.59100e-01, 2.31300e-01, 2.56200e-02, -2.95400e-03], + [-1.92600e-01, 3.12600e-02, 1.52100e-02, -2.35700e-03]]) +# Reaction index: Chemkin #1428; RMG #71321 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), C8H11O(8514); + +# Reaction 1427 +chebyshev_reaction('C8H11O(1433) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.36700e+01, -3.02700e+00, -1.25700e+00, -4.75000e-02], + [ 1.56900e+01, 2.88600e+00, 1.57100e-01, -7.96300e-02], + [-7.23800e-01, 9.04900e-01, 1.55200e-01, -1.12200e-02], + [-3.01300e-01, 5.34800e-01, 7.67700e-02, 2.11700e-03], + [-1.95800e-01, 2.25500e-01, 2.58400e-02, -2.50300e-03], + [-1.65200e-01, 1.57000e-02, 1.00100e-02, -2.91500e-03]]) +# Reaction index: Chemkin #1429; RMG #71367 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C3H6(177), C8H11O(8514); C5H5O(1326), C8H11O(8514); + +# Reaction 1428 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47600e+01, -3.20500e+00, -1.23900e+00, -7.84600e-02], + [ 1.47400e+01, 2.87000e+00, 3.41400e-01, -7.24800e-02], + [-4.81700e-01, 6.18600e-01, 1.77300e-01, -1.33700e-02], + [-1.76400e-01, 3.97500e-01, 9.26400e-02, -3.27000e-03], + [-1.27300e-01, 1.75900e-01, 4.12000e-02, 2.86100e-03], + [-1.26800e-01, -5.71600e-03, 1.30400e-02, 3.12800e-03]]) +# Reaction index: Chemkin #1430; RMG #71413 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(8514); + +# Reaction 1429 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.21100e+00, -1.06600e+00, -1.03000e+00, -6.11600e-04], + [ 4.00900e+00, 2.43700e+00, 7.84700e-02, -1.13200e-01], + [-5.04500e-01, 6.93600e-01, 1.46400e-01, -2.98900e-02], + [-2.56300e-01, 3.95000e-01, 8.09200e-02, -1.55300e-02], + [-1.99600e-01, 1.61300e-01, 4.41800e-02, -1.44200e-03], + [-1.31800e-01, 2.86600e-03, 2.24200e-02, 4.64100e-03]]) +# Reaction index: Chemkin #1431; RMG #71459 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(8514); + +# Reaction 1430 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.67500e+00, -7.92500e-01, -9.69000e-01, -1.55800e-02], + [ 3.05500e+00, 2.50100e+00, 1.38300e-01, -1.00200e-01], + [-6.43900e-01, 6.90500e-01, 1.69800e-01, -1.55300e-02], + [-2.51500e-01, 3.81800e-01, 8.52300e-02, -8.07100e-03], + [-1.50400e-01, 1.56200e-01, 3.93400e-02, -2.59300e-04], + [-1.18300e-01, 4.05800e-03, 1.70400e-02, 2.93000e-03]]) +# Reaction index: Chemkin #1432; RMG #71521 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), C8H11O(8514); + +# Reaction 1431 +chebyshev_reaction('C8H11O(7414) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.00600e+00, 4.07900e-01, -1.06900e-01, 9.45000e-03], + [ 3.83700e+00, 7.22300e-01, -1.73100e-01, 7.72300e-03], + [-1.00700e-01, 5.15100e-01, -9.11400e-02, -1.03100e-02], + [-2.04100e-01, 3.12200e-01, -2.63400e-02, -1.67500e-02], + [-1.57100e-01, 1.68300e-01, 3.99100e-03, -1.20100e-02], + [-9.79700e-02, 7.93800e-02, 1.25000e-02, -5.07000e-03]]) +# Reaction index: Chemkin #1433; RMG #72751 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(7420); + +# Reaction 1432 +chebyshev_reaction('C8H11O(8514) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54800e+01, -7.68500e-01, -7.64100e-01, 3.86000e-03], + [ 2.26200e+01, 1.64300e+00, 1.84200e-01, -1.38500e-01], + [-1.48800e-01, 4.03800e-01, 1.86900e-01, 1.20400e-03], + [-1.71800e-01, 1.44300e-01, 7.89200e-02, 1.92400e-02], + [-1.04700e-01, 1.03400e-01, 2.79900e-02, 4.12600e-03], + [-6.95000e-02, 2.88100e-02, 1.25900e-02, 2.68400e-03]]) +# Reaction index: Chemkin #1434; RMG #72752 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1374); + +# Reaction 1433 +chebyshev_reaction('C8H11O(8514) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.63500e+01, -3.07400e+00, -1.33200e+00, -9.29200e-02], + [ 2.51900e+01, 3.14800e+00, 3.04100e-01, -1.46200e-01], + [ 6.28500e-02, 5.92800e-01, 2.80100e-01, -5.91000e-03], + [-1.33500e-01, 2.67200e-01, 1.44100e-01, 2.33800e-02], + [-1.28500e-01, 1.26200e-01, 4.18800e-02, 9.98700e-03], + [-1.33100e-01, -1.86100e-02, 6.52400e-03, 5.06800e-03]]) +# Reaction index: Chemkin #1435; RMG #72753 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), C2H4(103); C8H11O(8514), C6H7O(1325); + +# Reaction 1434 +chebyshev_reaction('C8H11O(8514) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57800e+01, -3.23400e+00, -1.45100e+00, -9.69900e-02], + [ 2.55700e+01, 3.11500e+00, 3.88800e-01, -1.45500e-01], + [-9.50600e-02, 6.68500e-01, 2.97200e-01, 3.71700e-03], + [-1.65200e-01, 2.88400e-01, 1.17800e-01, 1.58800e-02], + [-1.24400e-01, 1.21200e-01, 3.65800e-02, 4.05600e-03], + [-1.28000e-01, -1.66000e-02, 1.24300e-02, 5.54700e-03]]) +# Reaction index: Chemkin #1436; RMG #72754 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1397); + +# Reaction 1435 +chebyshev_reaction('C8H11O(8514) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51900e+01, -3.99100e+00, -1.03200e+00, 3.16000e-04], + [ 2.43000e+01, 3.31100e+00, 9.38500e-02, -1.40800e-01], + [-2.49100e-01, 8.37000e-01, 1.61500e-01, -2.07700e-02], + [-1.78800e-01, 3.35900e-01, 7.30600e-02, 1.04300e-02], + [-1.30400e-01, 1.72100e-01, 3.49600e-02, -7.52900e-03], + [-1.36000e-01, 1.52700e-02, 2.55100e-02, -6.30600e-03]]) +# Reaction index: Chemkin #1437; RMG #72756 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1422); + +# Reaction 1436 +chebyshev_reaction('C8H11O(8514) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.54100e+01, -3.94200e+00, -1.14200e+00, -3.20400e-02], + [ 2.50200e+01, 3.58700e+00, 1.14900e-01, -1.69400e-01], + [-3.31100e-01, 8.14400e-01, 2.60200e-01, -5.12300e-03], + [-3.15800e-01, 1.99500e-01, 1.13900e-01, 2.35300e-02], + [-1.39500e-01, 8.55000e-02, 1.90200e-02, 2.89300e-03], + [-8.98400e-02, 1.03800e-02, 2.60300e-03, -1.69400e-03]]) +# Reaction index: Chemkin #1438; RMG #72757 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(1423); + +# Reaction 1437 +chebyshev_reaction('C8H11O(8514) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.37400e+01, -4.14700e+00, -1.03400e+00, 1.07700e-02], + [ 2.43300e+01, 3.28400e+00, 7.48500e-02, -1.45700e-01], + [-2.27800e-01, 8.66300e-01, 1.58200e-01, -2.30900e-02], + [-1.70700e-01, 3.55800e-01, 7.17800e-02, 1.07600e-02], + [-1.29000e-01, 1.82100e-01, 3.23200e-02, -7.59100e-03], + [-1.36600e-01, 2.06200e-02, 2.40600e-02, -6.82400e-03]]) +# Reaction index: Chemkin #1439; RMG #113869 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), C8H11O(8514); C6H6O(1445), C8H11O(8514); + +# Reaction 1438 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.33200e+00, -4.13700e+00, -1.17500e+00, -6.25200e-02], + [ 1.20100e+01, 3.35200e+00, 2.23000e-01, -9.03000e-02], + [-3.17800e-01, 7.58600e-01, 1.71600e-01, -6.58600e-03], + [-2.70900e-01, 3.07200e-01, 8.64200e-02, 7.06000e-03], + [-1.88500e-01, 1.24700e-01, 2.80200e-02, 3.16100e-03], + [-1.20700e-01, 1.43800e-02, 2.12700e-03, 1.86300e-04]]) +# Reaction index: Chemkin #1440; RMG #74518 +# PDep reaction: PDepNetwork #316 +# Flux pairs: C6H6O(1445), C6H7O(1777); hydroperoxyl(17), O2(16); + +# Reaction 1439 +chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> O2(16) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.95600e-01, -1.48200e-02, -1.01800e-02, -5.57900e-03], + [ 7.44600e+00, 1.16900e-02, 8.01100e-03, 4.36800e-03], + [ 2.75800e-01, 6.93500e-04, 4.85700e-04, 2.76500e-04], + [ 7.93800e-02, 2.63200e-03, 1.78700e-03, 9.57100e-04], + [ 2.22600e-02, 7.57900e-05, 6.06600e-05, 4.25900e-05], + [ 8.77800e-03, -9.99000e-04, -6.73900e-04, -3.55800e-04]]) +# Reaction index: Chemkin #1441; RMG #25920 +# PDep reaction: PDepNetwork #98 +# Flux pairs: C8H10O(1422), C8H10O(4557); + +# Reaction 1440 +chebyshev_reaction('C8H10O(1422) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.93600e+01, 1.00700e+00, -2.01900e-01, -5.16000e-02], + [ 2.20600e+01, 1.65400e+00, -1.86700e-01, -4.11500e-02], + [ 6.62300e-01, 6.04100e-01, -1.60000e-02, -5.08600e-03], + [-3.94300e-01, 1.43500e-02, 8.98400e-02, 2.56600e-02], + [-3.39800e-01, -5.72100e-02, 4.54600e-02, 8.99300e-03], + [-5.58000e-02, 3.88000e-02, -9.25500e-03, -7.74700e-03]]) +# Reaction index: Chemkin #1442; RMG #45043 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(4557); + +# Reaction 1441 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.24300e+01, 1.90500e+00, -5.27800e-01, -1.59900e-02], + [ 2.50000e+01, 1.09900e+00, 1.28700e-01, -6.71100e-02], + [-5.17600e-01, 2.14200e-01, 6.16700e-02, 8.05400e-03], + [-3.14400e-01, 6.51100e-02, 2.42000e-02, 1.53800e-02], + [-1.87500e-01, 6.54300e-02, 1.71900e-02, -9.55100e-04], + [-1.25100e-01, 3.62900e-02, 1.59000e-02, -3.44600e-03]]) +# Reaction index: Chemkin #1443; RMG #45085 +# PDep reaction: PDepNetwork #491 +# Flux pairs: C8H10O(1397), C8H10O(4557); + +# Reaction 1442 +chebyshev_reaction('C8H10O(1397) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.19600e+01, 1.99400e+00, -2.21100e-01, -6.05800e-02], + [ 1.57100e+01, 7.48800e-01, 6.15100e-03, 7.25100e-03], + [-3.53500e-01, 3.00200e-01, -4.55400e-02, -7.73100e-03], + [-2.07900e-01, 1.88900e-01, 5.76500e-03, -1.04800e-02], + [-1.17800e-01, 9.40100e-02, 2.81800e-02, 3.75700e-04], + [-7.78500e-02, 2.47500e-02, 1.66800e-02, 3.57100e-03]]) +# Reaction index: Chemkin #1444; RMG #45132 +# PDep reaction: PDepNetwork #492 +# Flux pairs: C8H10O(8037), C8H10O(4557); + +# Reaction 1443 +chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.03000e+01, 3.00000e+00, 7.67100e-02, -5.70100e-02], + [ 1.40000e+01, 2.69600e-01, -4.05200e-02, 8.20000e-02], + [-4.71000e-01, 3.09700e-01, -9.10900e-02, -1.17400e-02], + [-3.53300e-01, 2.05000e-01, -1.31000e-03, -1.88500e-02], + [-1.94700e-01, 6.11800e-02, 2.28700e-02, 9.90700e-04], + [-8.04000e-02, -4.87200e-04, 8.04000e-03, 3.85900e-03]]) +# Reaction index: Chemkin #1445; RMG #47546 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(4557); C6H6O(1445), C8H10O(4557); + +# Reaction 1444 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.50500e+01, -1.28600e-02, -6.38400e-01, -8.82300e-02], + [ 2.00100e+01, 1.71600e+00, 3.53200e-01, -3.17500e-02], + [-7.55000e-01, 8.87900e-02, 1.39700e-01, 4.41300e-02], + [-3.71900e-01, -4.85800e-02, 1.37100e-02, 2.46900e-02], + [-8.12800e-02, 5.12300e-02, 6.53500e-03, -1.16500e-03], + [-2.09500e-02, 4.19400e-02, 1.31000e-02, -1.51300e-03]]) +# Reaction index: Chemkin #1446; RMG #47895 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(4557); + +# Reaction 1445 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.27100e+00, 2.85100e+00, -2.90300e-01, -2.28400e-02], + [-2.31500e-01, 8.19100e-01, 9.30500e-02, -3.43800e-02], + [-3.74600e-01, 1.27800e-01, 6.43400e-02, 3.83400e-03], + [-2.96500e-01, 2.66200e-02, 3.68400e-02, 1.94900e-02], + [-1.64100e-01, 3.52000e-02, 1.67600e-02, 7.36500e-03], + [-9.39900e-02, 1.89700e-02, 8.37500e-03, -4.42200e-04]]) +# Reaction index: Chemkin #1447; RMG #48110 +# PDep reaction: PDepNetwork #509 +# Flux pairs: C8H10O(8367), C8H10O(4557); + +# Reaction 1446 +chebyshev_reaction('C8H10O(8367) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.37100e+01, 1.65500e+00, -2.20100e-01, -5.30600e-02], + [ 1.65000e+01, 3.62200e-01, 5.66000e-02, 2.95600e-02], + [-1.09400e-02, 9.22000e-02, -5.47600e-02, 2.34600e-02], + [-5.95600e-02, 1.57800e-01, -3.81900e-02, 3.77200e-03], + [-6.25300e-02, 1.41000e-01, -9.52900e-03, -2.83900e-04], + [-5.69400e-02, 7.34600e-02, -3.55800e-03, -3.31100e-03]]) +# Reaction index: Chemkin #1448; RMG #48157 +# PDep reaction: PDepNetwork #510 +# Flux pairs: C8H10O(8231), C8H10O(4557); + +# Reaction 1447 +chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.10600e+01, 3.54400e+00, -1.36800e-01, -7.68000e-02], + [ 1.44200e+01, 1.22900e-01, 1.53600e-01, 7.31100e-03], + [-3.09100e-01, -8.71200e-03, -5.59800e-03, 2.81900e-02], + [-2.52400e-01, 8.77100e-02, -1.70600e-02, 2.02500e-02], + [-1.85900e-01, 7.97900e-02, -9.47400e-04, 1.04200e-02], + [-9.56200e-02, 2.98300e-02, 1.30700e-03, 1.20100e-03]]) +# Reaction index: Chemkin #1449; RMG #67539 +# PDep reaction: PDepNetwork #909 +# Flux pairs: C8H10O(1890), C8H10O(4557); + +# Reaction 1448 +chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47200e+01, 3.19200e-01, -2.36000e-01, -3.72500e-02], + [ 1.59000e+01, 1.08900e+00, -3.08000e-02, 3.69800e-02], + [-8.35500e-01, 4.34200e-01, -2.09200e-02, -1.09800e-02], + [-5.58600e-01, 1.66900e-01, 5.09500e-02, -1.51600e-02], + [-2.24500e-01, 4.67800e-02, 4.02500e-02, -8.96900e-04], + [-8.96900e-02, 1.83300e-02, 2.48700e-03, 2.61600e-03]]) +# Reaction index: Chemkin #1450; RMG #74549 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(8231); C6H6O(1445), C8H10O(8231); + +# Reaction 1449 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8231) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.13000e+01, -3.04500e-01, -6.82000e-01, -1.03600e-01], + [ 2.00800e+01, 1.64300e+00, 3.10400e-01, -3.72300e-02], + [-7.61700e-01, 1.55100e-01, 1.22000e-01, 3.47800e-02], + [-5.65500e-01, -5.48100e-03, 2.08200e-02, 3.11300e-02], + [-2.43400e-01, 6.69600e-02, 7.71600e-03, 2.90500e-03], + [-7.63100e-02, 5.91800e-02, 1.44400e-02, -2.85700e-03]]) +# Reaction index: Chemkin #1451; RMG #74550 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(8367); C6H6O(1445), C8H10O(8367); + +# Reaction 1450 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97700e+01, -1.93400e+00, -8.04300e-01, -6.82000e-02], + [ 1.99000e+01, 2.06400e+00, 2.03700e-01, -2.57900e-02], + [-1.06400e+00, 3.10800e-01, 1.13000e-01, 1.61900e-02], + [-6.05700e-01, 6.82800e-02, 2.58300e-02, 1.70000e-02], + [-2.16300e-01, 1.23200e-01, 4.94400e-03, -1.36100e-03], + [-8.10100e-02, 9.15800e-02, 1.19300e-02, -4.11800e-03]]) +# Reaction index: Chemkin #1452; RMG #74715 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(8231); + +# Reaction 1451 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8231) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.84500e+01, 1.57600e+00, -5.61700e-01, -3.24100e-02], + [ 2.50600e+01, 8.92300e-01, 1.26900e-01, -5.37400e-02], + [-5.12700e-01, 1.98700e-01, 3.02600e-02, 6.03300e-03], + [-4.28900e-01, 1.18600e-01, 1.21400e-02, 1.87100e-02], + [-2.91600e-01, 1.03600e-01, 1.20500e-02, 2.00000e-03], + [-1.60700e-01, 5.20300e-02, 1.19900e-02, -3.83400e-03]]) +# Reaction index: Chemkin #1453; RMG #74716 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(8367); + +# Reaction 1452 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.69300e+01, -9.95400e-02, -6.74300e-01, 2.65400e-03], + [ 2.49600e+01, 1.27100e+00, 2.75900e-02, -3.89600e-02], + [-7.64200e-01, 3.32000e-01, 2.40900e-02, -7.84300e-03], + [-4.50700e-01, 1.67100e-01, 1.84800e-02, 9.02200e-03], + [-2.52900e-01, 1.39500e-01, 7.68600e-03, 5.59200e-04], + [-1.54900e-01, 7.53300e-02, 7.08300e-03, -3.81600e-03]]) +# Reaction index: Chemkin #1454; RMG #74881 +# PDep reaction: PDepNetwork #492 +# Flux pairs: C8H10O(8037), C8H10O(8231); + +# Reaction 1453 +chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(8231) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.42700e+00, 2.48200e+00, -3.96800e-02, -1.41100e-01], + [ 1.39900e+01, 1.96600e-01, 1.39000e-01, 7.88600e-02], + [-4.69300e-01, 1.65900e-01, -6.78600e-02, 7.50600e-03], + [-4.64800e-01, 1.96300e-01, 4.20800e-03, -2.67200e-03], + [-3.13800e-01, 8.50400e-02, 3.10900e-02, 9.81300e-03], + [-1.40300e-01, 8.51500e-03, 9.96800e-03, 6.14800e-03]]) +# Reaction index: Chemkin #1455; RMG #74882 +# PDep reaction: PDepNetwork #492 +# Flux pairs: C8H10O(8037), C8H10O(8367); + +# Reaction 1454 +chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.27900e+00, 6.75500e-01, -1.14400e-01, -1.10400e-01], + [ 1.42200e+01, 4.78700e-01, 3.10100e-02, 1.10600e-01], + [-6.18400e-01, 3.08700e-01, -1.09500e-01, 5.81300e-03], + [-4.52500e-01, 2.55700e-01, -3.36600e-03, -1.09800e-02], + [-2.55100e-01, 1.14500e-01, 2.69300e-02, 6.63900e-03], + [-1.23500e-01, 2.77200e-02, 5.25000e-03, 5.20800e-03]]) +# Reaction index: Chemkin #1456; RMG #75055 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(8231); + +# Reaction 1455 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8231) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.49500e+00, 2.53700e+00, -3.50300e-01, -6.72600e-02], + [-4.80300e-01, 7.92200e-01, 1.24500e-01, -9.37100e-03], + [-4.51800e-01, 1.52000e-01, 1.07700e-02, 3.82400e-03], + [-4.16700e-01, 9.20100e-02, 2.49200e-02, 2.04500e-02], + [-2.64000e-01, 6.47600e-02, 2.38200e-02, 8.35800e-03], + [-1.30800e-01, 2.28200e-02, 1.30600e-02, -1.11300e-03]]) +# Reaction index: Chemkin #1457; RMG #75056 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(8367); + +# Reaction 1456 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.93600e+00, 8.62300e-01, -4.61000e-01, -3.64700e-02], + [-5.37400e-01, 1.20300e+00, 1.04100e-02, 4.21000e-03], + [-7.17800e-01, 3.25100e-01, -8.75200e-03, -1.21200e-02], + [-4.56800e-01, 1.66000e-01, 2.80100e-02, 6.74800e-03], + [-2.34200e-01, 1.11300e-01, 2.11500e-02, 3.90000e-03], + [-1.28400e-01, 5.01000e-02, 9.87200e-03, -2.05400e-03]]) +# Reaction index: Chemkin #1458; RMG #75819 +# PDep reaction: PDepNetwork #909 +# Flux pairs: C8H10O(1890), C8H10O(8367); + +# Reaction 1457 +chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.60800e+00, -2.01800e+00, -4.15000e-01, -9.03700e-02], + [ 1.62600e+01, 1.21400e+00, 3.53500e-02, 6.20700e-02], + [-8.63700e-01, 3.59700e-01, -5.15100e-02, -3.09100e-03], + [-5.57700e-01, 1.72200e-01, 4.56500e-02, -1.44000e-02], + [-2.13700e-01, 7.30000e-02, 4.83800e-02, 2.11900e-03], + [-8.89800e-02, 2.91500e-02, 5.97000e-03, 4.48400e-03]]) +# Reaction index: Chemkin #1459; RMG #75526 +# PDep reaction: PDepNetwork #510 +# Flux pairs: C8H10O(8231), C8H10O(1890); + +# Reaction 1458 +chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.58500e+00, -2.32600e-01, -3.41500e-01, -1.20900e-01], + [ 1.53000e+01, 9.37000e-01, 1.36500e-01, 3.00200e-02], + [-7.99000e-01, 2.50700e-01, -1.97100e-02, -3.48800e-03], + [-5.73100e-01, 1.41300e-01, 5.06100e-02, -1.02700e-02], + [-2.67400e-01, 5.34100e-02, 5.74100e-02, 1.92700e-03], + [-1.08000e-01, 8.40100e-03, 1.61000e-02, 4.02300e-03]]) +# Reaction index: Chemkin #1460; RMG #76103 +# PDep reaction: PDepNetwork #319 +# Flux pairs: C6H6O(1445), C6H7O(1325); hydroperoxyl(17), O2(16); + +# Reaction 1459 +chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> O2(16) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.67900e-02, -9.01000e-01, -2.53700e-01, 2.67500e-03], + [ 8.35400e+00, 6.43300e-01, 6.98000e-02, -6.21800e-02], + [ 3.38800e-01, 9.68900e-02, 8.20700e-02, 1.02200e-02], + [ 5.65900e-02, 5.12800e-02, 2.86800e-02, 1.18000e-02], + [ 2.20000e-02, 3.93300e-02, 1.45200e-02, 3.08300e-03], + [-1.07700e-03, 6.12900e-03, 7.00300e-03, 3.13600e-03]]) +# Reaction index: Chemkin #1461; RMG #76192 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1460 +reaction('R1_44(40) + 2BF_radical_3(8) <=> P1_44(41) + C8H10O(1422)', [2.300000e+13, -0.32, 0.0]) +# Reaction index: Chemkin #1462; RMG #76193 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); R1_44(40), P1_44(41); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1461 +reaction('R1_44(40) + 2BF_radical_2(6) <=> P1_44(41) + C8H10O(1422)', [2.300000e+13, -0.32, 0.0]) +# Reaction index: Chemkin #1463; RMG #26390 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_2(6), 2BF(1); +# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1462 +reaction('C5H6O3(1629) + 2BF_radical_2(6) <=> C5H5O3(1620) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) +# Reaction index: Chemkin #1464; RMG #26391 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_1(4), 2BF(1); +# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1463 +reaction('C5H6O3(1629) + 2BF_radical_1(4) <=> C5H5O3(1620) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) +# Reaction index: Chemkin #1465; RMG #26392 +# Template reaction: H_Abstraction +# Flux pairs: C5H5O3(1620), C5H6O3(1629); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;OOC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1464 +reaction('C5H5O3(1620) + 2BF(1) <=> C5H6O3(1629) + 2BF_radical_3(8)', [1.482000e-02, 4.313, 8.016]) +# Reaction index: Chemkin #1466; RMG #26393 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_0(2), 2BF(1); +# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -7.3 to -7.3 kJ/mol. + +# Reaction 1465 +reaction('C5H6O3(1629) + 2BF_radical_0(2) <=> C5H5O3(1620) + 2BF(1)', [6.391396e-04, 4.352, -1.737]) +# Reaction index: Chemkin #1467; RMG #26394 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(10), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1466 +reaction('C5H6O3(1629) + C8H11O(10) <=> C5H5O3(1620) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1468; RMG #26395 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(12), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1467 +reaction('C5H6O3(1629) + C8H11O(12) <=> C5H5O3(1620) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1469; RMG #26396 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(14), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 1468 +reaction('C5H6O3(1629) + C8H11O(14) <=> C5H5O3(1620) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1470; RMG #48470 +# PDep reaction: PDepNetwork #58 +# Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); + +# Reaction 1469 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1629) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.43200e-01, -1.67100e-03, -1.16200e-03, -6.51900e-04], + [ 1.12500e+01, -1.17200e-03, -8.14300e-04, -4.56200e-04], + [-1.52500e+00, 1.23900e-03, 8.62300e-04, 4.84200e-04], + [-3.52400e-01, 4.71300e-04, 3.27800e-04, 1.83900e-04], + [-9.02300e-02, -7.45400e-04, -5.17600e-04, -2.89400e-04], + [-7.42200e-02, -4.11100e-04, -2.84900e-04, -1.58600e-04]], + options='duplicate') +# Reaction index: Chemkin #1471; RMG #61123 +# PDep reaction: PDepNetwork #67 +# Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); + +# Reaction 1470 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1629) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.10900e+01, -2.57700e-01, -1.45600e-01, -5.22600e-02], + [ 1.43200e+01, 1.95500e-01, 1.03900e-01, 3.08100e-02], + [ 1.83100e-01, 5.95400e-02, 3.51800e-02, 1.39600e-02], + [ 2.13500e-02, -1.13800e-03, 2.22500e-03, 3.50100e-03], + [-9.44100e-03, -7.68600e-03, -3.57000e-03, -4.43100e-04], + [-6.74700e-03, -4.07000e-03, -2.47000e-03, -9.76600e-04]], + options='duplicate') +# Reaction index: Chemkin #1472; RMG #61223 +# PDep reaction: PDepNetwork #57 +# Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); + +# Reaction 1471 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1629) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.18200e+01, 3.21900e-01, -6.42500e-02, 6.06300e-03], + [-7.51100e-01, 5.33300e-01, -9.31100e-02, 5.51800e-03], + [-4.95400e-01, 2.96200e-01, -2.70000e-02, -2.81600e-03], + [-2.70200e-01, 9.01200e-02, 1.42500e-02, -2.43400e-03], + [-1.21900e-01, -1.20100e-02, 1.95000e-02, 2.36100e-03], + [-4.92500e-02, -3.08200e-02, 9.13800e-03, 4.29600e-03]], + options='duplicate') +# Reaction index: Chemkin #1473; RMG #76324 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1620); + +# Reaction 1472 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.59700e+01, 1.95600e+00, -2.81600e-02, -1.33500e-02], + [ 2.63200e+01, 4.46100e-02, 2.78300e-02, 1.24900e-02], + [-9.22800e-01, 9.71300e-03, 7.22200e-03, 4.43500e-03], + [-2.05800e-01, -7.63600e-03, -5.09200e-03, -2.59900e-03], + [ 2.84100e-02, -7.13600e-03, -4.66600e-03, -2.31900e-03], + [ 2.63600e-02, 3.33000e-03, 2.01600e-03, 8.33000e-04]]) +# Reaction index: Chemkin #1474; RMG #10020 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_2(6); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1473 +reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_2(6)', [2.163867e-03, 4.29, 7.536]) +# Reaction index: Chemkin #1475; RMG #10021 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_1(4); +# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1474 +reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_1(4)', [2.163867e-03, 4.29, 7.536]) +# Reaction index: Chemkin #1476; RMG #10022 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1475 +reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8)', [1.806000e-03, 4.34, 3.5]) +# Reaction index: Chemkin #1477; RMG #10023 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_0(2); +# Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 1476 +reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_0(2)', [1.630301e-04, 4.81, 8.49]) +# Reaction index: Chemkin #1478; RMG #10024 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(10), 2BF(1); +# Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 1477 +reaction('C6H8O(1809) + C8H11O(10) <=> C6H7O(1325) + 2BF(1)', [9.810000e-03, 4.34, 11.0]) +# Reaction index: Chemkin #1479; RMG #10025 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(12), 2BF(1); +# Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 1478 +reaction('C6H8O(1809) + C8H11O(12) <=> C6H7O(1325) + 2BF(1)', [9.810000e-03, 4.34, 11.0]) +# Reaction index: Chemkin #1480; RMG #10026 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(14), 2BF(1); +# Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 1479 +reaction('C6H8O(1809) + C8H11O(14) <=> C6H7O(1325) + 2BF(1)', [1.764908e-03, 4.576, 5.693]) +# Reaction index: Chemkin #1481; RMG #11235 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_2(6), 2BF(1); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1480 +reaction('C6H8O(1809) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1)', [1.706000e-03, 4.34, 3.1]) +# Reaction index: Chemkin #1482; RMG #11236 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_1(4), 2BF(1); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1481 +reaction('C6H8O(1809) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1)', [1.706000e-03, 4.34, 3.1]) +# Reaction index: Chemkin #1483; RMG #11237 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1482 +reaction('C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8)', [4.580000e-03, 4.34, 11.7]) +# Reaction index: Chemkin #1484; RMG #11238 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_0(2), 2BF(1); +# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1483 +reaction('C6H8O(1809) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1)', [1.806000e-03, 4.34, 3.5]) +# Reaction index: Chemkin #1485; RMG #11239 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(10); +# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from 152.4 to 152.6 kJ/mol to match endothermicity of reaction. + +# Reaction 1484 +reaction('C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(10)', [1.770000e-02, 4.34, 36.476]) +# Reaction index: Chemkin #1486; RMG #11240 +# Template reaction: H_Abstraction +# Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(12); +# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1485 +reaction('C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(12)', [1.770000e-02, 4.34, 36.548]) +# Reaction index: Chemkin #1487; RMG #11241 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1809), C6H7O(1786); C8H11O(14), 2BF(1); +# Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1486 +reaction('C6H8O(1809) + C8H11O(14) <=> C6H7O(1786) + 2BF(1)', [6.908408e-03, 4.34, -0.244]) +# Reaction index: Chemkin #1488; RMG #25006 +# PDep reaction: PDepNetwork #268 +# Flux pairs: C6H6O(1445), C6H8O(1809); C2H4(103), hcch(101); + +# Reaction 1487 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> hcch(101) + C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.79300e+01, -5.05000e-09, -3.52300e-09, -1.98900e-09], + [ 2.82300e+01, 4.04800e-09, 2.82500e-09, 1.59500e-09], + [ 8.55200e-01, -1.88500e-10, -1.31500e-10, -7.42600e-11], + [ 1.68600e-01, -2.58500e-11, -1.80300e-11, -1.01700e-11], + [ 2.19900e-02, 7.16400e-12, 4.99600e-12, 2.81600e-12], + [ 2.10300e-03, -5.20700e-13, -3.57500e-13, -1.88700e-13]]) +# Reaction index: Chemkin #1489; RMG #41687 +# PDep reaction: PDepNetwork #229 +# Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); + +# Reaction 1488 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.61000e+00, -1.06900e-01, -5.82200e-02, -1.98300e-02], + [ 5.69300e+00, -4.35100e-02, -2.33500e-02, -7.56500e-03], + [-1.58900e+00, 1.22500e-01, 6.21400e-02, 1.69700e-02], + [-4.41700e-01, 4.49800e-02, 2.04800e-02, 3.43300e-03], + [-1.60600e-01, -3.96100e-02, -1.67200e-02, -1.48900e-03], + [-9.99000e-02, -1.34200e-02, -2.66500e-03, 2.75800e-03]], + options='duplicate') +# Reaction index: Chemkin #1490; RMG #43480 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); + +# Reaction 1489 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.29600e+01, 3.08300e-01, -9.13100e-02, 1.54900e-02], + [-4.42300e-01, 4.25900e-01, -8.72800e-02, -4.54000e-03], + [-2.27800e-01, 2.23500e-01, -1.64700e-02, -1.37500e-02], + [-1.20300e-01, 1.12700e-01, 1.99700e-03, -6.34000e-03], + [-7.08700e-02, 6.64200e-02, 4.87600e-04, -1.26300e-03], + [-4.34500e-02, 3.94700e-02, 1.17200e-03, -1.45200e-03]], + options='duplicate') +# Reaction index: Chemkin #1491; RMG #46003 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(1809); + +# Reaction 1490 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.48600e+00, 3.16800e+00, -3.81400e-01, -8.06100e-02], + [ 8.84100e+00, 3.09300e-01, 9.91800e-02, -1.03100e-02], + [-2.97400e+00, 2.18500e-01, 9.87100e-02, 1.72300e-02], + [-7.45300e-01, -1.70500e-01, -6.13900e-02, 5.46900e-04], + [-2.44000e-01, -7.57800e-02, -2.91100e-02, -5.07000e-04], + [-1.07000e-01, 7.15100e-02, 2.53700e-02, -1.90400e-03]]) +# Reaction index: Chemkin #1492; RMG #46034 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(1809); + +# Reaction 1491 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.17500e+01, 3.11200e+00, -4.06000e-01, -8.45300e-02], + [ 1.36400e+01, 2.50900e-01, 7.32000e-02, -1.44900e-02], + [-2.52100e+00, 2.10500e-01, 9.50900e-02, 1.65500e-02], + [-6.37100e-01, -1.70300e-01, -6.07300e-02, 7.23000e-04], + [-2.87000e-01, -7.43100e-02, -2.67700e-02, 7.96600e-04], + [-1.62600e-01, 7.91500e-02, 2.93200e-02, -9.54800e-04]]) +# Reaction index: Chemkin #1493; RMG #46065 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(1809); + +# Reaction 1492 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.14500e+01, 3.11300e+00, -4.05400e-01, -8.44500e-02], + [ 1.33300e+01, 2.52200e-01, 7.37600e-02, -1.44100e-02], + [-2.51000e+00, 2.10700e-01, 9.51500e-02, 1.65600e-02], + [-6.58300e-01, -1.70300e-01, -6.07600e-02, 7.13400e-04], + [-2.91600e-01, -7.43500e-02, -2.68300e-02, 7.63300e-04], + [-1.56900e-01, 7.90000e-02, 2.92300e-02, -9.78100e-04]]) +# Reaction index: Chemkin #1494; RMG #46096 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), C6H8O(1809); + +# Reaction 1493 +chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.19400e+01, 3.05600e+00, -4.30400e-01, -8.81600e-02], + [ 2.28700e+01, 1.88700e-01, 4.62900e-02, -1.83000e-02], + [-2.74500e+00, 1.99700e-01, 9.09100e-02, 1.62800e-02], + [-5.26300e-01, -1.69700e-01, -5.92500e-02, 1.47700e-03], + [-1.12100e-01, -7.24800e-02, -2.37300e-02, 2.60300e-03], + [-7.80400e-02, 8.49400e-02, 3.29000e-02, 2.95900e-04]]) +# Reaction index: Chemkin #1495; RMG #46127 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(1809); + +# Reaction 1494 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.23100e+01, 3.04700e+00, -4.45400e-01, -1.01600e-01], + [ 1.38900e+01, 1.97000e-01, 4.52000e-02, -2.26200e-02], + [-2.58800e+00, 1.69900e-01, 7.28400e-02, 8.88200e-03], + [-6.51900e-01, -1.87600e-01, -6.98700e-02, -2.23000e-03], + [-2.87600e-01, -7.37300e-02, -2.59500e-02, 1.38600e-03], + [-1.71600e-01, 8.72900e-02, 3.38700e-02, 5.53300e-04]]) +# Reaction index: Chemkin #1496; RMG #76922 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), C6H8O(4569); + +# Reaction 1495 +chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.63900e+01, -1.55600e+00, 1.12300e-02, -5.79800e-02], + [ 2.24900e+01, 1.99500e+00, -2.52600e-01, -8.31200e-02], + [-1.26700e+00, -4.57800e-01, 3.74400e-02, 1.68300e-01], + [-7.75900e-01, 7.84100e-03, 6.91500e-02, -2.51500e-02], + [-2.71400e-01, -4.76100e-02, -1.47000e-01, -7.84000e-03], + [-9.86600e-02, -2.68900e-02, -6.07100e-02, 9.77000e-03]]) +# Reaction index: Chemkin #1497; RMG #46219 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(1809); + +# Reaction 1496 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51000e+01, 3.19900e+00, -3.56600e-01, -6.57000e-02], + [ 2.11300e+01, 1.74300e-01, 3.70000e-02, -2.40800e-02], + [-2.31500e+00, 1.73600e-01, 9.76600e-02, 2.98700e-02], + [-6.00700e-01, 3.12300e-03, 2.15700e-02, 1.75700e-02], + [-2.15900e-01, -3.15800e-02, -1.68600e-02, -3.04700e-03], + [-1.47400e-01, 6.41200e-05, 1.82300e-03, 1.72800e-03]]) +# Reaction index: Chemkin #1498; RMG #76455 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1786); + +# Reaction 1497 +chebyshev_reaction('C6H8O(4572) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.12100e+01, 1.35300e+00, -2.96300e-01, -6.28000e-02], + [ 1.09800e+01, 4.51700e-01, 1.70800e-01, 7.71200e-03], + [-2.71200e+00, 2.03100e-01, 9.76300e-02, 2.15700e-02], + [-1.01300e+00, -1.62200e-01, -5.69400e-02, 2.82800e-03], + [-4.04000e-01, -5.55900e-02, -2.56500e-02, -3.49500e-03], + [-1.12400e-01, 5.05700e-02, 1.61400e-02, -3.10800e-03]]) +# Reaction index: Chemkin #1499; RMG #76456 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1325); + +# Reaction 1498 +chebyshev_reaction('C6H8O(4572) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.43400e+01, 1.53500e+00, -2.15600e-01, -4.80100e-02], + [ 1.29900e+01, 3.97900e-01, 1.58000e-01, 1.33700e-02], + [-2.36000e+00, 1.03200e-01, 5.80900e-02, 1.88800e-02], + [-1.16400e+00, -1.11100e-01, -3.89200e-02, 2.53300e-03], + [-4.93900e-01, -1.91400e-02, -1.40600e-02, -5.30900e-03], + [-1.34300e-01, 3.19700e-02, 1.21000e-02, -4.06100e-04]]) +# Reaction index: Chemkin #1500; RMG #76485 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1786); + +# Reaction 1499 +chebyshev_reaction('C6H8O(5069) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.65900e+01, 1.31200e+00, -3.16100e-01, -6.77900e-02], + [ 1.56100e+01, 4.25600e-01, 1.55700e-01, 2.44900e-03], + [-2.33100e+00, 2.09900e-01, 9.88400e-02, 2.03500e-02], + [-9.10900e-01, -1.66700e-01, -5.89700e-02, 2.31500e-03], + [-4.24800e-01, -6.30900e-02, -2.79600e-02, -3.16600e-03], + [-1.41000e-01, 5.30600e-02, 1.69800e-02, -3.20900e-03]]) +# Reaction index: Chemkin #1501; RMG #76486 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1325); + +# Reaction 1500 +chebyshev_reaction('C6H8O(5069) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.98100e+01, 1.50200e+00, -2.31600e-01, -5.21700e-02], + [ 1.75400e+01, 3.95000e-01, 1.53700e-01, 1.00900e-02], + [-2.00200e+00, 1.15600e-01, 6.27400e-02, 1.88400e-02], + [-1.07500e+00, -1.16500e-01, -4.06300e-02, 2.73300e-03], + [-5.19700e-01, -2.50600e-02, -1.63600e-02, -5.37200e-03], + [-1.60800e-01, 3.29000e-02, 1.19200e-02, -9.27100e-04]]) +# Reaction index: Chemkin #1502; RMG #76515 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1786); + +# Reaction 1501 +chebyshev_reaction('C6H8O(4568) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62900e+01, 1.31300e+00, -3.15700e-01, -6.76800e-02], + [ 1.53100e+01, 4.26100e-01, 1.56100e-01, 2.55700e-03], + [-2.31800e+00, 2.09700e-01, 9.88200e-02, 2.03700e-02], + [-9.32100e-01, -1.66600e-01, -5.89300e-02, 2.32600e-03], + [-4.29900e-01, -6.29400e-02, -2.79200e-02, -3.17400e-03], + [-1.35900e-01, 5.29900e-02, 1.69500e-02, -3.20900e-03]]) +# Reaction index: Chemkin #1503; RMG #76516 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1325); + +# Reaction 1502 +chebyshev_reaction('C6H8O(4568) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.95100e+01, 1.50300e+00, -2.31200e-01, -5.20800e-02], + [ 1.72300e+01, 3.95100e-01, 1.53800e-01, 1.01600e-02], + [-1.98900e+00, 1.15300e-01, 6.26400e-02, 1.88400e-02], + [-1.09600e+00, -1.16400e-01, -4.05900e-02, 2.73000e-03], + [-5.24800e-01, -2.49300e-02, -1.63100e-02, -5.37100e-03], + [-1.55800e-01, 3.28800e-02, 1.19300e-02, -9.15700e-04]]) +# Reaction index: Chemkin #1504; RMG #76545 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1786); + +# Reaction 1503 +chebyshev_reaction('C6H8O(3458) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.69100e+01, 1.26800e+00, -3.37100e-01, -7.28300e-02], + [ 2.46700e+01, 3.90900e-01, 1.37100e-01, -3.23500e-03], + [-2.62200e+00, 2.11200e-01, 9.76300e-02, 1.87200e-02], + [-7.99100e-01, -1.71100e-01, -6.10800e-02, 1.68400e-03], + [-2.21500e-01, -6.87500e-02, -2.94400e-02, -2.73000e-03], + [-2.83100e-02, 5.71600e-02, 1.87300e-02, -3.02700e-03]]) +# Reaction index: Chemkin #1505; RMG #76546 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1325); + +# Reaction 1504 +chebyshev_reaction('C6H8O(3458) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.02100e+01, 1.46900e+00, -2.48100e-01, -5.65300e-02], + [ 2.65000e+01, 3.86500e-01, 1.46600e-01, 6.13400e-03], + [-2.32500e+00, 1.25100e-01, 6.58100e-02, 1.82800e-02], + [-9.75600e-01, -1.21900e-01, -4.25300e-02, 2.71500e-03], + [-3.17200e-01, -3.09400e-02, -1.85800e-02, -5.40000e-03], + [-4.01800e-02, 3.39100e-02, 1.18400e-02, -1.38900e-03]]) +# Reaction index: Chemkin #1506; RMG #76575 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1786); + +# Reaction 1505 +chebyshev_reaction('C6H8O(5080) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.71700e+01, 1.26300e+00, -3.46600e-01, -8.19200e-02], + [ 1.58300e+01, 3.99100e-01, 1.41700e-01, -1.62000e-03], + [-2.42100e+00, 1.85700e-01, 8.46700e-02, 1.47700e-02], + [-9.35900e-01, -1.77900e-01, -6.53200e-02, 4.67400e-05], + [-4.27500e-01, -6.42900e-02, -2.83300e-02, -3.03200e-03], + [-1.48600e-01, 5.58800e-02, 1.85000e-02, -2.73200e-03]]) +# Reaction index: Chemkin #1507; RMG #76576 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1325); + +# Reaction 1506 +chebyshev_reaction('C6H8O(5080) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.04200e+01, 1.46400e+00, -2.56100e-01, -6.42500e-02], + [ 1.77100e+01, 3.83200e-01, 1.47000e-01, 7.90500e-03], + [-2.12100e+00, 1.00600e-01, 5.32200e-02, 1.44400e-02], + [-1.11500e+00, -1.23000e-01, -4.44800e-02, 1.18400e-03], + [-5.28400e-01, -2.56700e-02, -1.64900e-02, -5.21000e-03], + [-1.68900e-01, 3.39500e-02, 1.25600e-02, -6.34600e-04]]) +# Reaction index: Chemkin #1508; RMG #76605 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1786); + +# Reaction 1507 +chebyshev_reaction('C6H8O(4569) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.16800e+01, 1.25200e+00, -3.41800e-01, -7.11200e-02], + [ 2.74200e+01, 3.65600e-01, 1.29600e-01, -8.57900e-04], + [-3.39800e+00, 1.80600e-01, 8.45700e-02, 1.72300e-02], + [-1.08700e+00, -2.21600e-01, -8.69200e-02, -5.74300e-03], + [-2.15700e-01, -1.26000e-01, -6.07600e-02, -1.35800e-02], + [ 7.94600e-02, 2.47300e-02, -8.08400e-04, -1.12400e-02]]) +# Reaction index: Chemkin #1509; RMG #76606 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1325); + +# Reaction 1508 +chebyshev_reaction('C6H8O(4569) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.50200e+01, 1.46600e+00, -2.47400e-01, -5.45700e-02], + [ 2.92100e+01, 3.94800e-01, 1.52600e-01, 9.79500e-03], + [-3.13000e+00, 1.24800e-01, 6.54600e-02, 1.82000e-02], + [-1.30300e+00, -1.50500e-01, -5.90400e-02, -3.61200e-03], + [-3.53900e-01, -7.34700e-02, -4.33600e-02, -1.51800e-02], + [ 4.15900e-02, 4.84400e-03, -5.93400e-03, -9.05400e-03]]) +# Reaction index: Chemkin #1510; RMG #76635 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1786); + +# Reaction 1509 +chebyshev_reaction('C6H8O(3457) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.01800e+01, 1.35700e+00, -2.88200e-01, -5.49800e-02], + [ 2.29800e+01, 3.68900e-01, 1.23900e-01, -8.53300e-03], + [-1.82200e+00, 2.19600e-01, 1.14800e-01, 3.17600e-02], + [-5.61800e-01, -1.75900e-02, 1.12300e-02, 1.65600e-02], + [-2.33700e-01, -3.51100e-02, -2.01100e-02, -4.47000e-03], + [-1.28100e-01, -1.24900e-03, -4.39500e-04, 1.02100e-04]]) +# Reaction index: Chemkin #1511; RMG #76636 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1325); + +# Reaction 1510 +chebyshev_reaction('C6H8O(3457) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.37100e+01, 1.51100e+00, -2.19900e-01, -4.25700e-02], + [ 2.48100e+01, 3.97900e-01, 1.49600e-01, 5.27100e-03], + [-1.16100e+00, 1.32900e-01, 7.47000e-02, 2.40900e-02], + [-4.80700e-01, -5.88800e-02, -1.01700e-02, 1.14400e-02], + [-2.48700e-01, -1.81600e-02, -1.42500e-02, -5.30100e-03], + [-1.20900e-01, 5.28700e-03, 1.73800e-04, -2.15600e-03]]) +# Reaction index: Chemkin #1512; RMG #76694 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C5H5O3(1620), C5H6O3(1629); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + +# Reaction 1511 +reaction('C5H5O3(1620) + PB8(20) <=> C5H6O3(1629) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1513; RMG #76699 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C5H5O3(1620), C5H6O3(1629); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1512 +reaction('C5H5O3(1620) + PB9(21) <=> C5H6O3(1629) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1514; RMG #76704 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C5H5O3(1620), C5H6O3(1629); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1513 +reaction('C5H5O3(1620) + PB10(22) <=> C5H6O3(1629) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1515; RMG #76709 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1620), C5H6O3(1629); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1514 +reaction('C5H5O3(1620) + C8H13O(1335) <=> C5H6O3(1629) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1516; RMG #76742 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 1515 +reaction('C6H7O(1786) + PB8(20) <=> C6H8O(1809) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #1517; RMG #76743 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 1516 +reaction('C6H7O(1325) + PB8(20) <=> C6H8O(1809) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1518; RMG #76747 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1517 +reaction('C6H7O(1786) + PB9(21) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1519; RMG #76748 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1518 +reaction('C6H7O(1325) + PB9(21) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1520; RMG #76752 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1519 +reaction('C6H7O(1786) + PB10(22) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1521; RMG #76753 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1520 +reaction('C6H7O(1325) + PB10(22) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1522; RMG #76757 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1521 +reaction('C6H7O(1786) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1523; RMG #76758 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1522 +reaction('C6H7O(1325) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1524; RMG #76762 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1620), C5H6O3(1629); +# From training reaction 244 used for Orad_O_H;OOC +# Exact match found for rate rule [Orad_O_H;OOC] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -8.2 to -8.2 kJ/mol. + +# Reaction 1523 +reaction('hydroperoxyl(17) + C5H5O3(1620) <=> O2(16) + C5H6O3(1629)', [1.200000e+11, 0.0, -1.95]) +# Reaction index: Chemkin #1525; RMG #76773 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1809); +# Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1524 +reaction('hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1809)', [5.689542e-02, 4.126, 21.217]) +# Reaction index: Chemkin #1526; RMG #76774 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1325), C6H8O(1809); +# Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1525 +reaction('hydroperoxyl(17) + C6H7O(1325) <=> O2(16) + C6H8O(1809)', [3.062323e+00, 3.295, 9.354]) +# Reaction index: Chemkin #1527; RMG #76849 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H8O(1809); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1526 +reaction('C2H5(127) + C6H7O(1786) <=> C2H4(103) + C6H8O(1809)', [2.330481e+15, -0.9, 0.227]) +# Reaction index: Chemkin #1528; RMG #76850 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1527 +reaction('C2H5(127) + C6H7O(1325) <=> C2H4(103) + C6H8O(1809)', [6.870000e+13, -0.35, 0.0]) +# Reaction index: Chemkin #1529; RMG #76858 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1786); + +# Reaction 1528 +chebyshev_reaction('C6H8O(1809) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.02300e+01, 4.57000e-01, -2.10600e-01, 4.85200e-03], + [ 2.54900e+01, 6.11300e-01, -5.95100e-02, -1.70800e-02], + [-2.64000e-01, 2.24100e-01, 1.35800e-02, -1.17700e-02], + [-1.52400e-01, 7.30900e-02, 2.85300e-02, -3.03900e-03], + [-8.37600e-02, 3.37500e-02, 2.05300e-02, 9.68400e-05], + [-5.17500e-02, 2.47400e-02, 1.09400e-02, -1.99000e-04]]) +# Reaction index: Chemkin #1530; RMG #76859 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1325); + +# Reaction 1529 +chebyshev_reaction('C6H8O(1809) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.77600e+01, 1.20600e+00, -2.63400e-01, -1.57000e-02], + [ 3.14800e+01, 3.93100e-01, 6.82200e-02, -3.42000e-02], + [-1.28300e-01, 1.37700e-01, 3.17400e-02, -8.04200e-03], + [-4.97100e-02, 1.10600e-02, 2.21100e-02, 1.72900e-03], + [-3.22900e-02, 6.26100e-03, 6.25500e-03, 2.65400e-03], + [-3.65800e-02, 1.92400e-02, 5.44900e-04, -6.65500e-04]]) +# Reaction index: Chemkin #1531; RMG #76923 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), C6H8O(7508); + +# Reaction 1530 +chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.72800e+01, 2.25300e+00, 9.02000e-02, -2.09800e-02], + [ 2.67000e+01, 1.77300e+00, -4.27500e-01, -9.63900e-02], + [-1.60500e+00, -3.85300e-01, 2.05600e-01, 1.13300e-01], + [-5.76300e-01, 7.30700e-02, 5.83200e-02, -6.91000e-02], + [-1.49400e-01, 2.17200e-02, -6.35400e-02, 7.29500e-03], + [-6.46600e-02, 7.98300e-03, 5.11100e-03, 1.78700e-02]]) +# Reaction index: Chemkin #1532; RMG #76924 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), C5H5O(1347); + +# Reaction 1531 +chebyshev_reaction('C6H8O(1809) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.06400e+01, 1.54000e+00, -2.10900e-01, -4.54500e-02], + [ 3.42300e+01, 9.98500e-02, 3.05400e-02, -6.20800e-03], + [-7.24800e-02, 1.39200e-01, 4.64200e-02, -3.12300e-03], + [-1.09700e-02, 1.13300e-02, 5.09500e-03, 2.21300e-04], + [-2.71600e-02, 5.72800e-03, 5.03200e-03, 1.23200e-03], + [-2.88800e-02, 6.04200e-03, 3.44400e-03, 1.45100e-03]]) +# Reaction index: Chemkin #1533; RMG #77250 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1777); + +# Reaction 1532 +chebyshev_reaction('C6H8O(1809) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49300e+01, 4.95600e-01, -3.65900e-01, -3.91700e-02], + [ 2.80900e+01, 6.67400e-01, 4.93400e-03, -1.20900e-02], + [-3.86900e-01, 8.28300e-02, 2.35500e-02, -8.31400e-03], + [-2.35300e-01, -3.14300e-02, 1.92600e-02, 3.40100e-03], + [-1.55700e-01, -1.27100e-02, 6.04100e-03, 5.52200e-03], + [-1.07100e-01, 9.25300e-03, 8.48700e-04, 1.93000e-03]]) +# Reaction index: Chemkin #1534; RMG #79226 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(1809); + +# Reaction 1533 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.40900e+00, 5.70200e-02, -1.96500e-01, -4.43400e-02], + [ 1.09000e+01, 6.04900e-01, -2.88700e-02, 3.13300e-02], + [-2.64000e-01, 2.36300e-01, -6.26500e-02, -4.43900e-03], + [-1.75100e-01, 1.14300e-01, -1.23600e-03, -7.59000e-03], + [-8.84200e-02, 4.34200e-02, 2.02700e-02, 4.74700e-04], + [-4.71700e-02, 1.16000e-02, 1.12500e-02, 2.96800e-03]]) +# Reaction index: Chemkin #1535; RMG #11221 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_2(6), 2BF(1); +# Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1534 +reaction('C6H8O(1955) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1)', [1.138786e-03, 4.34, 2.038]) +# Reaction index: Chemkin #1536; RMG #11222 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_1(4), 2BF(1); +# Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1535 +reaction('C6H8O(1955) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1)', [1.138786e-03, 4.34, 2.038]) +# Reaction index: Chemkin #1537; RMG #11223 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_3(8), 2BF(1); +# Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1536 +reaction('C6H8O(1955) + 2BF_radical_3(8) <=> C6H7O(1786) + 2BF(1)', [2.542078e-03, 4.34, 10.278]) +# Reaction index: Chemkin #1538; RMG #11224 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_0(2), 2BF(1); +# Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1537 +reaction('C6H8O(1955) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1)', [7.606867e-04, 4.33, 3.087]) +# Reaction index: Chemkin #1539; RMG #11225 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(10), 2BF(1); +# Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1538 +reaction('C6H8O(1955) + C8H11O(10) <=> C6H7O(1786) + 2BF(1)', [4.837004e-03, 4.34, 6.2]) +# Reaction index: Chemkin #1540; RMG #11226 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(12), 2BF(1); +# Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] +# Euclidian distance = 1.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1539 +reaction('C6H8O(1955) + C8H11O(12) <=> C6H7O(1786) + 2BF(1)', [4.837004e-03, 4.34, 6.2]) +# Reaction index: Chemkin #1541; RMG #11227 +# Template reaction: H_Abstraction +# Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(14), 2BF(1); +# Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] +# Euclidian distance = 1.4142135623730951 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1540 +reaction('C6H8O(1955) + C8H11O(14) <=> C6H7O(1786) + 2BF(1)', [3.898297e-03, 4.34, -0.94]) +# Reaction index: Chemkin #1542; RMG #43504 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(1955); C5H5O(1326), C6H8O(1955); + +# Reaction 1541 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.08700e+01, 1.44100e-01, -1.93500e-01, -2.63800e-02], + [ 1.14800e-01, 4.40500e-01, -7.08700e-02, 1.16600e-02], + [-1.80300e-01, 1.56800e-01, -4.22500e-02, -1.51200e-02], + [-2.70000e-01, 7.70200e-02, -4.98700e-03, -3.02400e-03], + [-1.95500e-01, 4.46100e-02, 7.03300e-04, 3.63700e-03], + [-8.90700e-02, 2.19900e-02, 9.48200e-04, 1.68000e-03]]) +# Reaction index: Chemkin #1543; RMG #76477 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(1955); + +# Reaction 1542 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.36500e+00, 2.97300e+00, -4.82500e-01, -1.12600e-01], + [ 9.93600e+00, 3.62200e-01, 1.16600e-01, -1.35500e-02], + [-3.01800e+00, 2.08600e-01, 9.41700e-02, 1.78500e-02], + [-7.83500e-01, -1.96600e-01, -7.08800e-02, 4.12100e-05], + [-3.59800e-01, -6.94800e-02, -2.81600e-02, -2.80600e-03], + [-1.46800e-01, 7.64100e-02, 2.87300e-02, 3.81800e-04]]) +# Reaction index: Chemkin #1544; RMG #76507 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(1955); + +# Reaction 1543 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46000e+01, 2.92300e+00, -5.03700e-01, -1.15300e-01], + [ 1.47700e+01, 3.09500e-01, 9.44200e-02, -1.60500e-02], + [-2.54900e+00, 2.05000e-01, 9.32600e-02, 1.84200e-02], + [-6.73400e-01, -1.91000e-01, -6.72400e-02, 1.16400e-03], + [-4.07700e-01, -6.64100e-02, -2.49600e-02, -1.28400e-03], + [-2.06600e-01, 8.18700e-02, 3.18200e-02, 1.30100e-03]]) +# Reaction index: Chemkin #1545; RMG #76537 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(1955); + +# Reaction 1544 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.43000e+01, 2.92400e+00, -5.03200e-01, -1.15300e-01], + [ 1.44600e+01, 3.10700e-01, 9.49100e-02, -1.60000e-02], + [-2.53800e+00, 2.05100e-01, 9.32800e-02, 1.84100e-02], + [-6.94700e-01, -1.91100e-01, -6.73200e-02, 1.13600e-03], + [-4.12100e-01, -6.64800e-02, -2.50300e-02, -1.32200e-03], + [-2.00800e-01, 8.17600e-02, 3.17500e-02, 1.27700e-03]]) +# Reaction index: Chemkin #1546; RMG #78121 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), C6H8O(3458); + +# Reaction 1545 +chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.30800e+01, -1.09300e+00, -1.88800e-01, -7.81700e-02], + [ 1.75500e+01, 1.13200e+00, -2.23300e-02, 3.84400e-02], + [-4.99100e-02, 4.24700e-01, -7.91900e-02, -6.82000e-03], + [-5.00800e-01, 2.20100e-01, 1.95700e-02, -2.57100e-02], + [-3.16300e-01, 7.54400e-02, 4.86000e-02, -1.60500e-03], + [-1.22700e-01, 7.18200e-03, 1.86200e-02, 1.12500e-02]]) +# Reaction index: Chemkin #1547; RMG #76597 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(1955); + +# Reaction 1546 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.51600e+01, 2.85400e+00, -5.45800e-01, -1.33900e-01], + [ 1.50300e+01, 2.49800e-01, 6.24900e-02, -2.62500e-02], + [-2.61600e+00, 1.60700e-01, 6.85200e-02, 9.39900e-03], + [-6.87700e-01, -2.09600e-01, -7.74700e-02, -2.48600e-03], + [-4.07700e-01, -6.53600e-02, -2.39400e-02, -7.06500e-04], + [-2.14900e-01, 9.11300e-02, 3.70700e-02, 3.11200e-03]]) +# Reaction index: Chemkin #1548; RMG #78123 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), C6H8O(4569); + +# Reaction 1547 +chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.40800e+01, -1.27800e+00, 2.12000e-01, -1.70600e-02], + [ 1.96900e+01, 1.83800e+00, -3.42500e-02, 3.18900e-03], + [-9.08700e-01, -3.53800e-01, -2.24600e-01, 7.22400e-02], + [-9.11700e-01, 1.55800e-02, 1.30600e-01, 5.68000e-02], + [-3.72900e-01, 4.43100e-02, -8.36700e-02, -6.65400e-02], + [-1.38000e-01, -3.73500e-02, -9.20000e-02, -2.75500e-03]]) +# Reaction index: Chemkin #1549; RMG #76656 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(1955); + +# Reaction 1548 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.79000e+01, 3.03000e+00, -4.44000e-01, -9.41200e-02], + [ 2.22500e+01, 2.14600e-01, 4.95300e-02, -2.83100e-02], + [-2.40500e+00, 1.35000e-01, 8.23200e-02, 3.06500e-02], + [-6.76100e-01, -1.96000e-02, 1.41200e-02, 1.72800e-02], + [-3.46100e-01, -3.30300e-02, -2.22500e-02, -9.14300e-03], + [-1.86500e-01, -1.14000e-02, -2.30300e-03, 2.79700e-03]]) +# Reaction index: Chemkin #1550; RMG #78022 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), C6H8O(1809); + +# Reaction 1549 +chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.99300e+00, 8.98500e-01, -1.74700e-01, 2.56600e-03], + [ 2.82200e+00, 8.93000e-01, -2.90400e-02, -4.89000e-02], + [-2.61800e-01, 1.91600e-01, 6.44600e-02, -7.64800e-03], + [-9.40600e-02, 1.70600e-02, 2.37200e-02, 1.22500e-02], + [-6.52800e-02, 1.93800e-02, 1.05500e-03, 6.32300e-03], + [-5.16100e-02, 2.05600e-02, -1.86000e-04, 1.87900e-03]]) +# Reaction index: Chemkin #1551; RMG #77810 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1777); + +# Reaction 1550 +chebyshev_reaction('C6H8O(4572) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44400e+01, 1.19700e+00, -3.83100e-01, -9.46800e-02], + [ 1.16900e+01, 5.01000e-01, 1.83700e-01, 7.72800e-04], + [-2.91800e+00, 1.44900e-01, 7.00100e-02, 1.57300e-02], + [-1.07700e+00, -2.03300e-01, -7.67500e-02, -1.96200e-03], + [-4.54500e-01, -4.15500e-02, -2.34300e-02, -6.81900e-03], + [-8.54600e-02, 5.76300e-02, 2.11700e-02, -4.06600e-04]]) +# Reaction index: Chemkin #1552; RMG #77837 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1777); + +# Reaction 1551 +chebyshev_reaction('C6H8O(5069) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.97800e+01, 1.16600e+00, -3.98000e-01, -9.83000e-02], + [ 1.63900e+01, 4.86300e-01, 1.74900e-01, -2.47200e-03], + [-2.48100e+00, 1.57200e-01, 7.44400e-02, 1.57900e-02], + [-9.45600e-01, -2.04000e-01, -7.65600e-02, -1.62300e-03], + [-4.72100e-01, -4.83900e-02, -2.54200e-02, -6.37900e-03], + [-1.24500e-01, 5.85300e-02, 2.12900e-02, -5.42300e-04]]) +# Reaction index: Chemkin #1553; RMG #77864 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1777); + +# Reaction 1552 +chebyshev_reaction('C6H8O(4568) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.94900e+01, 1.16600e+00, -3.97700e-01, -9.82300e-02], + [ 1.60900e+01, 4.86600e-01, 1.75100e-01, -2.40800e-03], + [-2.46900e+00, 1.56900e-01, 7.43400e-02, 1.57800e-02], + [-9.67400e-01, -2.04000e-01, -7.65700e-02, -1.63000e-03], + [-4.77300e-01, -4.82400e-02, -2.53800e-02, -6.38900e-03], + [-1.19200e-01, 5.85100e-02, 2.12800e-02, -5.40000e-04]]) +# Reaction index: Chemkin #1554; RMG #77891 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1777); + +# Reaction 1553 +chebyshev_reaction('C6H8O(3458) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.00700e+01, 1.13400e+00, -4.13000e-01, -1.01700e-01], + [ 2.54900e+01, 4.67400e-01, 1.64600e-01, -5.70000e-03], + [-2.73300e+00, 1.66900e-01, 7.78400e-02, 1.57800e-02], + [-8.12000e-01, -2.03900e-01, -7.60000e-02, -1.23600e-03], + [-2.66400e-01, -5.39800e-02, -2.68300e-02, -5.84500e-03], + [-1.90800e-02, 5.97900e-02, 2.16500e-02, -5.85500e-04]]) +# Reaction index: Chemkin #1555; RMG #77918 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1777); + +# Reaction 1554 +chebyshev_reaction('C6H8O(5080) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.03600e+01, 1.11400e+00, -4.30800e-01, -1.14200e-01], + [ 1.66300e+01, 4.55400e-01, 1.56900e-01, -9.38700e-03], + [-2.55600e+00, 1.29100e-01, 5.69800e-02, 7.99300e-03], + [-9.61700e-01, -2.17700e-01, -8.48500e-02, -5.16000e-03], + [-4.71300e-01, -5.00100e-02, -2.61100e-02, -6.43400e-03], + [-1.32300e-01, 6.22700e-02, 2.35600e-02, 4.37300e-04]]) +# Reaction index: Chemkin #1556; RMG #77945 +# PDep reaction: PDepNetwork #419 +# Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1777); + +# Reaction 1555 +chebyshev_reaction('C6H8O(4569) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.48400e+01, 1.11900e+00, -4.18800e-01, -1.01900e-01], + [ 2.82600e+01, 4.42200e-01, 1.53800e-01, -7.21300e-03], + [-3.49700e+00, 1.35600e-01, 6.15900e-02, 1.09500e-02], + [-1.08900e+00, -2.54000e-01, -1.03300e-01, -1.06100e-02], + [-2.52800e-01, -1.10000e-01, -5.81500e-02, -1.72000e-02], + [ 9.47100e-02, 2.93700e-02, 3.69000e-03, -7.75300e-03]]) +# Reaction index: Chemkin #1557; RMG #77972 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1777); + +# Reaction 1556 +chebyshev_reaction('C6H8O(3457) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.33900e+01, 1.23900e+00, -3.54500e-01, -8.05100e-02], + [ 2.37300e+01, 4.39500e-01, 1.48100e-01, -1.22700e-02], + [-1.94400e+00, 1.52900e-01, 8.28100e-02, 2.58300e-02], + [-5.96300e-01, -6.83400e-02, -1.19800e-02, 1.16700e-02], + [-3.50500e-01, -4.15900e-02, -2.84700e-02, -1.13500e-02], + [-1.92800e-01, -9.85800e-03, -4.58800e-03, -1.21000e-04]]) +# Reaction index: Chemkin #1558; RMG #77999 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1786); + +# Reaction 1557 +chebyshev_reaction('C6H8O(1955) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.72300e+01, 1.13300e+00, 1.41700e-02, -2.60900e-03], + [ 2.26200e+01, 3.03300e-01, -1.15000e-01, 3.16500e-02], + [-3.76900e-01, 2.73300e-01, -1.71000e-02, -4.07500e-02], + [-3.46400e-01, 1.32600e-01, 4.02400e-02, -1.53900e-02], + [-2.29000e-01, 2.54700e-02, 2.38200e-02, 4.42700e-03], + [-1.09400e-01, -1.38300e-02, 4.10500e-04, 5.57000e-03]]) +# Reaction index: Chemkin #1559; RMG #78000 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1777); + +# Reaction 1558 +chebyshev_reaction('C6H8O(1955) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.17600e+01, 1.31900e+00, -6.14600e-02, -1.98100e-02], + [ 2.52800e+01, 4.11900e-01, -4.98400e-02, 2.16300e-02], + [-3.81900e-01, 1.87100e-01, 2.33300e-02, -3.11600e-02], + [-3.26900e-01, 4.06300e-02, 4.19900e-02, -4.17300e-03], + [-2.27500e-01, -1.50600e-02, 1.23100e-02, 1.09300e-02], + [-1.21900e-01, -1.86900e-02, -5.87100e-03, 6.31600e-03]]) +# Reaction index: Chemkin #1560; RMG #78078 +# PDep reaction: PDepNetwork #943 +# Flux pairs: C6H8O(1809), C6H7O(1325); C2H4(103), C2H5(127); + +# Reaction 1559 +chebyshev_reaction('C2H4(103) + C6H8O(1809) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.99100e+01, -4.22700e-01, -2.07500e-01, -5.03900e-02], + [ 2.37700e+01, 3.40300e-01, 1.47600e-01, 1.86900e-02], + [ 9.03900e-03, 8.83500e-02, 5.50300e-02, 2.19800e-02], + [-1.29900e-01, 7.49000e-03, 1.02100e-02, 8.74300e-03], + [-6.87800e-02, -1.14800e-02, -4.50400e-03, 5.34400e-04], + [-1.72800e-02, -9.44600e-03, -5.42000e-03, -1.79200e-03]]) +# Reaction index: Chemkin #1561; RMG #78124 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), C6H8O(7508); + +# Reaction 1560 +chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57700e+01, 2.22500e+00, -5.86400e-02, -8.07900e-02], + [ 2.43600e+01, 1.69600e+00, -2.77700e-01, -4.50000e-02], + [-2.32800e+00, -5.34100e-01, 3.70300e-01, 1.00400e-01], + [-1.01400e+00, 1.08400e-01, 2.62900e-02, -7.09500e-02], + [-2.99900e-01, -1.05300e-01, -1.04200e-01, 5.16900e-02], + [-1.51100e-01, -6.12500e-02, 5.66100e-02, 1.43500e-03]]) +# Reaction index: Chemkin #1562; RMG #78126 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1325); + +# Reaction 1561 +chebyshev_reaction('C6H8O(1955) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.59100e+01, 9.45000e-01, -3.60100e-01, -4.41100e-02], + [ 2.86500e+01, 7.16900e-01, 1.37400e-01, -4.35600e-02], + [-7.69800e-01, 1.56400e-01, 8.35500e-02, 2.21300e-02], + [-4.64500e-01, -4.52300e-02, 1.47000e-02, 1.30500e-02], + [-2.83200e-01, -2.25700e-02, -8.18400e-03, 3.05800e-03], + [-1.34500e-01, 1.08800e-02, -3.90700e-03, -1.68600e-03]]) +# Reaction index: Chemkin #1563; RMG #78127 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), R1_44(40); C6H8O(1955), C5H5O(1347); + +# Reaction 1562 +chebyshev_reaction('C6H8O(1955) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.22800e+01, 1.51900e+00, -2.44000e-01, -7.07700e-02], + [ 3.03600e+01, 2.11400e-01, 8.87100e-02, 9.24800e-03], + [-2.52300e+00, 2.61500e-01, 1.17300e-01, 2.25100e-02], + [-1.14000e+00, -7.00000e-02, -1.36800e-02, 1.31800e-02], + [-4.15000e-01, -5.24000e-02, -1.89800e-02, -3.87000e-05], + [-1.24700e-01, 1.29600e-02, -1.30600e-03, -5.82100e-03]]) +# Reaction index: Chemkin #1564; RMG #78426 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1955); +# Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1563 +reaction('hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1955)', [5.257006e-03, 4.406, 19.662]) +# Reaction index: Chemkin #1565; RMG #78427 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1777), C6H8O(1955); +# Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1564 +reaction('hydroperoxyl(17) + C6H7O(1777) <=> O2(16) + C6H8O(1955)', [2.288943e+00, 3.622, 19.032]) +# Reaction index: Chemkin #1566; RMG #78607 +# PDep reaction: PDepNetwork #957 +# Flux pairs: C5H5O3(1665), O2(16); C5H5O3(1665), C5H5O(1326); + +# Reaction 1565 +chebyshev_reaction('C5H5O3(1665) (+ M) <=> O2(16) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.77400e+00, 4.94400e-01, -1.70300e-01, 3.20900e-03], + [ 2.64600e+00, 7.07300e-01, -1.00700e-01, -1.10000e-02], + [-1.16100e-01, 2.50300e-01, 5.12300e-03, -3.51400e-02], + [-8.65900e-02, 9.80500e-02, 3.00800e-02, -1.43400e-02], + [-5.99300e-02, 5.08100e-02, 1.87800e-02, -3.25200e-03], + [-3.29000e-02, 1.93000e-02, 1.05800e-02, 7.43400e-06]]) +# Reaction index: Chemkin #1567; RMG #78521 +# PDep reaction: PDepNetwork #957 +# Flux pairs: C5H5O3(1665), C5H5O3(1621); + +# Reaction 1566 +chebyshev_reaction('C5H5O3(1665) (+ M) <=> C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.88200e+00, 2.32800e+00, -1.43200e-01, -5.79800e-03], + [ 1.77500e+00, 6.18700e-01, -8.52500e-02, 7.02100e-03], + [-1.84700e-01, 3.00700e-01, -3.37500e-02, -2.52800e-02], + [-4.19900e-02, 1.56300e-01, 1.64500e-03, -1.65600e-02], + [-6.66800e-02, 7.86600e-02, 1.09800e-02, -7.02300e-03], + [-6.80100e-02, 2.79500e-02, 1.18500e-02, -2.55800e-03]]) +# Reaction index: Chemkin #1568; RMG #78605 +# PDep reaction: PDepNetwork #957 +# Flux pairs: C5H5O3(1665), C5H5O3(1619); + +# Reaction 1567 +chebyshev_reaction('C5H5O3(1665) (+ M) <=> C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42300e+01, 3.96000e+00, -2.77400e-02, -1.52600e-02], + [ 2.36800e+01, -7.30000e-03, -4.92300e-03, -2.59700e-03], + [-1.54900e+00, 3.25600e-03, 2.21900e-03, 1.19600e-03], + [-5.25600e-01, 9.82700e-03, 6.64500e-03, 3.52400e-03], + [-4.13600e-01, 8.93400e-03, 6.03000e-03, 3.18700e-03], + [-2.15900e-01, 2.43300e-03, 1.62700e-03, 8.44100e-04]]) +# Reaction index: Chemkin #1569; RMG #10490 +# PDep reaction: PDepNetwork #95 +# Flux pairs: C5H5O3(1620), C5H5O3(1665); + +# Reaction 1568 +chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.27700e+01, 3.95700e+00, -2.85300e-02, -1.48800e-02], + [ 2.39100e+01, -2.40900e-02, -1.54400e-02, -7.35400e-03], + [-1.46000e+00, 5.53500e-03, 3.80300e-03, 2.07400e-03], + [-3.71100e-01, 1.64700e-02, 1.05300e-02, 4.98100e-03], + [-2.67500e-01, 1.37200e-02, 8.55300e-03, 3.82500e-03], + [-7.77100e-02, 4.88700e-03, 2.89600e-03, 1.14300e-03]]) +# Reaction index: Chemkin #1570; RMG #33330 +# PDep reaction: PDepNetwork #375 +# Flux pairs: C5H5O3(1765), C5H5O3(1665); + +# Reaction 1569 +chebyshev_reaction('C5H5O3(1765) (+ M) <=> C5H5O3(1665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.90500e+01, 3.94500e+00, -3.74000e-02, -2.04000e-02], + [ 2.59400e+01, -1.51000e-02, -1.01300e-02, -5.28600e-03], + [-1.46600e+00, 7.66800e-03, 5.18100e-03, 2.74400e-03], + [-5.29900e-01, 1.66900e-02, 1.11700e-02, 5.81500e-03], + [-4.20900e-01, 1.34000e-02, 8.95200e-03, 4.63400e-03], + [-1.88600e-01, 3.04900e-03, 2.01000e-03, 1.01300e-03]]) +# Reaction index: Chemkin #1571; RMG #48489 +# PDep reaction: PDepNetwork #58 +# Flux pairs: C5H5O(1326), C5H5O3(1665); hydroperoxyl(17), H_rad(19); + +# Reaction 1570 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.64300e+00, -4.99200e-03, -3.45400e-03, -1.91900e-03], + [ 1.50900e+01, 6.99900e-04, 4.83500e-04, 2.67900e-04], + [ 8.86000e-02, 3.74800e-03, 2.58100e-03, 1.42000e-03], + [ 9.63000e-02, -9.39700e-04, -6.42100e-04, -3.48400e-04], + [-3.87500e-04, -1.29500e-03, -8.86900e-04, -4.82700e-04], + [-1.84100e-02, -5.66000e-05, -4.69000e-05, -3.38900e-05]]) +# Reaction index: Chemkin #1572; RMG #38285 +# PDep reaction: PDepNetwork #279 +# Flux pairs: C7H8O(1423), CO(108); C7H8O(1423), C6H8(6849); + +# Reaction 1571 +chebyshev_reaction('C7H8O(1423) (+ M) <=> CO(108) + C6H8(6849) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.05600e+01, 1.85800e-01, -2.29300e-01, -3.67600e-02], + [ 1.91900e+01, 5.65600e-01, -5.70500e-02, 1.78700e-02], + [-3.50400e-01, 1.89300e-01, -3.16800e-02, -2.27600e-02], + [-2.28100e-01, 1.04100e-01, 1.09600e-02, -8.99900e-03], + [-1.34300e-01, 6.81700e-02, 9.81300e-03, 6.11700e-04], + [-7.92400e-02, 3.57700e-02, 3.57300e-03, 5.84400e-04]]) +# Reaction index: Chemkin #1573; RMG #55003 +# PDep reaction: PDepNetwork #468 +# Flux pairs: C7H8O(4796), CO(108); C7H8O(4796), C6H8(6849); + +# Reaction 1572 +chebyshev_reaction('C7H8O(4796) (+ M) <=> CO(108) + C6H8(6849) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.25900e+01, -4.52200e-01, -7.09300e-02, -1.80700e-02], + [ 2.10500e+01, 9.07600e-01, -2.35800e-01, 3.90600e-02], + [ 7.98900e-02, 5.31000e-01, -1.68600e-02, -5.94500e-02], + [-1.84500e-01, 1.91600e-01, 7.47100e-02, -7.57700e-03], + [-1.64100e-01, 5.80200e-04, 3.81200e-02, 1.44700e-02], + [-1.06900e-01, -4.36700e-02, -6.03500e-03, 6.50800e-03]]) +# Reaction index: Chemkin #1574; RMG #78709 +# PDep reaction: PDepNetwork #958 +# Flux pairs: C6H8(6849), cC6H8-13(1049); + +# Reaction 1573 +chebyshev_reaction('C6H8(6849) (+ M) <=> cC6H8-13(1049) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.34700e+00, 1.67400e+00, -2.58800e-01, -5.30400e-02], + [-6.88400e-01, 4.46000e-01, 2.86700e-02, 2.15900e-02], + [-4.07500e-01, 2.29100e-01, -1.29900e-02, 1.57100e-02], + [-2.41100e-01, 1.28900e-01, -1.02500e-02, 2.74400e-03], + [-1.15900e-01, 5.73000e-02, -4.67500e-03, -3.61200e-03], + [-3.85800e-02, 1.70800e-02, -1.50600e-03, -5.41900e-03]]) +# Reaction index: Chemkin #1575; RMG #48400 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(8620); C5H5O(1326), C6H8O(8620); + +# Reaction 1574 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(8620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.44700e+00, 2.10900e-01, -2.10500e-01, -2.90300e-02], + [ 9.31000e-01, 5.35300e-01, -8.49200e-02, 6.24900e-03], + [-1.33800e-01, 1.90600e-01, -3.81000e-02, -1.64300e-02], + [-3.36700e-01, 7.20800e-02, 2.64000e-03, -1.75700e-03], + [-1.66500e-01, 2.69800e-02, 6.75000e-03, 4.21700e-03], + [-3.38600e-02, 6.33500e-03, 5.13600e-03, 1.34500e-03]]) +# Reaction index: Chemkin #1576; RMG #80370 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(1809); + +# Reaction 1575 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.96100e+00, 1.82700e+00, -2.08100e-01, -5.53400e-02], + [ 3.71300e-01, 4.62200e-01, 3.69600e-02, 2.51200e-02], + [-4.20800e-01, 1.70000e-01, -4.50800e-02, 9.55700e-03], + [-2.41800e-01, 1.21900e-01, -2.02300e-02, -9.30800e-04], + [-1.04100e-01, 7.60100e-02, 3.10300e-03, 6.55200e-05], + [-2.81300e-02, 3.08500e-02, 6.53400e-03, 5.67300e-04]]) +# Reaction index: Chemkin #1577; RMG #77812 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(8620); + +# Reaction 1576 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(8620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.09900e+01, 3.01700e+00, -4.63800e-01, -1.09900e-01], + [ 1.02900e+01, 4.05600e-01, 1.35500e-01, -1.10000e-02], + [-3.15800e+00, 2.09300e-01, 9.43100e-02, 1.75500e-02], + [-9.26000e-01, -2.01500e-01, -7.37400e-02, -6.72300e-04], + [-3.41900e-01, -7.13900e-02, -3.03100e-02, -3.81900e-03], + [-7.33900e-02, 7.12800e-02, 2.62200e-02, -1.35100e-04]]) +# Reaction index: Chemkin #1578; RMG #80374 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(5069); + +# Reaction 1577 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(5069) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62100e+01, 2.97000e+00, -4.83700e-01, -1.12700e-01], + [ 1.46900e+01, 3.60000e-01, 1.15700e-01, -1.35900e-02], + [-2.69200e+00, 2.09200e-01, 9.44300e-02, 1.79200e-02], + [-8.11100e-01, -1.96200e-01, -7.06800e-02, 7.48000e-05], + [-3.80800e-01, -6.94900e-02, -2.80700e-02, -2.74800e-03], + [-1.26600e-01, 7.67600e-02, 2.89000e-02, 4.15700e-04]]) +# Reaction index: Chemkin #1579; RMG #77866 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(8620); + +# Reaction 1578 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(8620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.59500e+01, 2.97100e+00, -4.83200e-01, -1.12600e-01], + [ 1.47800e+01, 3.61000e-01, 1.16200e-01, -1.35400e-02], + [-2.68800e+00, 2.09200e-01, 9.44300e-02, 1.79100e-02], + [-8.32400e-01, -1.96300e-01, -7.07500e-02, 5.59900e-05], + [-3.86200e-01, -6.95400e-02, -2.81300e-02, -2.77500e-03], + [-1.22200e-01, 7.66400e-02, 2.88400e-02, 4.00300e-04]]) +# Reaction index: Chemkin #1580; RMG #80375 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(3458); + +# Reaction 1579 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47200e+01, 2.92200e+00, -5.04300e-01, -1.15400e-01], + [ 1.42300e+01, 3.07800e-01, 9.36800e-02, -1.61400e-02], + [-2.89400e+00, 2.04700e-01, 9.31600e-02, 1.84300e-02], + [-6.67600e-01, -1.90800e-01, -6.71400e-02, 1.20600e-03], + [-1.92800e-01, -6.63100e-02, -2.48500e-02, -1.22800e-03], + [-3.72800e-02, 8.20000e-02, 3.19000e-02, 1.33600e-03]]) +# Reaction index: Chemkin #1581; RMG #80376 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(5080); + +# Reaction 1580 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54400e+01, 2.90500e+00, -5.23800e-01, -1.30600e-01], + [ 1.47700e+01, 3.06600e-01, 8.69900e-02, -2.29300e-02], + [-2.79900e+00, 1.68500e-01, 7.13600e-02, 9.23300e-03], + [-8.15800e-01, -2.13900e-01, -8.06200e-02, -3.64000e-03], + [-3.67100e-01, -6.92200e-02, -2.76500e-02, -2.45100e-03], + [-1.28900e-01, 8.47100e-02, 3.33500e-02, 1.93200e-03]]) +# Reaction index: Chemkin #1582; RMG #80377 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(4569); + +# Reaction 1581 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.28600e+01, 2.87200e+00, -5.16900e-01, -1.12000e-01], + [ 1.28300e+01, 2.12800e-01, 6.58500e-02, -1.26100e-02], + [-3.73200e+00, 1.13300e-01, 5.86800e-02, 1.54800e-02], + [-9.08800e-01, -2.76500e-01, -1.07700e-01, -8.68500e-03], + [-1.18300e-01, -1.34100e-01, -6.34000e-02, -1.52100e-02], + [ 1.00900e-01, 5.66900e-02, 1.30300e-02, -8.49100e-03]]) +# Reaction index: Chemkin #1583; RMG #80371 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(3457); + +# Reaction 1582 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.24100e+01, 3.19600e+00, -3.71900e-01, -8.24200e-02], + [ 1.48400e+01, 4.05300e-01, 1.34800e-01, -1.15000e-02], + [-2.93200e+00, 1.16500e-01, 7.66500e-02, 3.45100e-02], + [-7.40600e-01, -7.67300e-02, -1.25600e-02, 1.35100e-02], + [-2.46000e-01, -1.72600e-02, -2.13600e-02, -1.39900e-02], + [-1.06100e-01, 2.35200e-02, 9.85000e-03, 1.76400e-03]]) +# Reaction index: Chemkin #1584; RMG #80102 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(1955); + +# Reaction 1583 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.96300e+00, 3.25900e+00, -1.49800e-02, -8.59800e-02], + [ 2.37200e-01, -1.28700e-01, 1.56600e-01, 5.93900e-02], + [-3.15000e-01, 3.05800e-02, -6.88300e-02, 4.64900e-02], + [-2.81600e-01, 1.48900e-01, -5.61200e-02, 4.87000e-03], + [-1.82400e-01, 1.02000e-01, -5.87700e-03, -8.54300e-03], + [-6.34600e-02, 2.68900e-02, 1.08900e-02, -4.62100e-03]]) +# Reaction index: Chemkin #1585; RMG #80113 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(5930); + +# Reaction 1584 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.07100e+00, 1.46000e+00, 2.62600e-02, -5.52500e-02], + [ 2.94100e+00, 2.26300e-01, -5.18800e-02, 8.70800e-02], + [-1.48100e-01, 2.73700e-01, -1.04800e-01, -1.31400e-02], + [-2.18800e-01, 1.38400e-01, 1.43300e-02, -3.51100e-02], + [-9.75000e-02, 2.79500e-02, 3.32500e-02, -2.00800e-03], + [-4.47500e-02, -1.38200e-03, 2.31600e-03, 8.85400e-03]]) +# Reaction index: Chemkin #1586; RMG #48359 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(6376); C5H5O(1326), C6H8O(6376); + +# Reaction 1585 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(6376) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.07100e+01, 2.49900e-01, -2.19800e-01, -3.11100e-02], + [ 2.73500e-01, 5.88000e-01, -8.99600e-02, 2.43900e-03], + [-2.64400e-01, 2.04800e-01, -3.25400e-02, -1.68700e-02], + [-2.75300e-01, 6.38100e-02, 8.57700e-03, -5.48000e-04], + [-1.45400e-01, 1.34800e-02, 1.05200e-02, 4.69500e-03], + [-5.51300e-02, -3.17900e-03, 7.04600e-03, 1.24200e-03]]) +# Reaction index: Chemkin #1587; RMG #80774 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(1809); + +# Reaction 1586 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.58400e+00, 1.94400e+00, -2.04800e-01, -5.00300e-02], + [-6.28800e-01, 5.72700e-01, 1.02800e-02, 2.92800e-02], + [-3.99900e-01, 2.11700e-01, -6.29000e-02, 3.31300e-03], + [-2.12300e-01, 1.27600e-01, -1.51700e-02, -5.71100e-03], + [-1.02000e-01, 6.20300e-02, 1.36200e-02, -6.43000e-04], + [-5.17000e-02, 1.73500e-02, 1.17700e-02, 1.53300e-03]]) +# Reaction index: Chemkin #1588; RMG #77815 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(6376); + +# Reaction 1587 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(6376) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.27000e+00, 3.04100e+00, -4.53100e-01, -1.08100e-01], + [ 9.33900e+00, 4.28500e-01, 1.45700e-01, -9.33100e-03], + [-3.38700e+00, 2.08200e-01, 9.39700e-02, 1.74700e-02], + [-9.01400e-01, -2.04000e-01, -7.51600e-02, -9.95200e-04], + [-3.26900e-01, -7.15600e-02, -3.10600e-02, -4.30100e-03], + [-8.54800e-02, 6.86600e-02, 2.50200e-02, -3.27700e-04]]) +# Reaction index: Chemkin #1589; RMG #80778 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(5069); + +# Reaction 1588 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(5069) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34900e+01, 2.99700e+00, -4.72100e-01, -1.11000e-01], + [ 1.22600e+01, 3.87500e-01, 1.27600e-01, -1.20400e-02], + [-2.93000e+00, 2.10300e-01, 9.47700e-02, 1.77400e-02], + [-7.88800e-01, -1.99200e-01, -7.24900e-02, -3.99500e-04], + [-3.70500e-01, -7.09800e-02, -2.95700e-02, -3.41700e-03], + [-1.42200e-01, 7.35500e-02, 2.72800e-02, 5.38200e-05]]) +# Reaction index: Chemkin #1590; RMG #80776 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(4568); + +# Reaction 1589 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(4568) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.35300e+01, 2.99800e+00, -4.71700e-01, -1.11000e-01], + [ 1.23500e+01, 3.88500e-01, 1.28000e-01, -1.19900e-02], + [-2.92600e+00, 2.10300e-01, 9.47600e-02, 1.77300e-02], + [-8.10200e-01, -1.99400e-01, -7.25600e-02, -4.13900e-04], + [-3.76000e-01, -7.10100e-02, -2.96100e-02, -3.43800e-03], + [-1.37900e-01, 7.34300e-02, 2.72300e-02, 4.30000e-05]]) +# Reaction index: Chemkin #1591; RMG #80779 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(3458); + +# Reaction 1590 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.20200e+01, 2.95100e+00, -4.92100e-01, -1.13800e-01], + [ 1.17800e+01, 3.39200e-01, 1.06900e-01, -1.46300e-02], + [-3.13800e+00, 2.07800e-01, 9.40700e-02, 1.81200e-02], + [-6.42600e-01, -1.93900e-01, -6.92400e-02, 4.91400e-04], + [-1.77700e-01, -6.82000e-02, -2.68200e-02, -2.18400e-03], + [-4.98200e-02, 7.90400e-02, 3.01300e-02, 7.46200e-04]]) +# Reaction index: Chemkin #1592; RMG #80780 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(5080); + +# Reaction 1591 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.27200e+01, 2.93400e+00, -5.11100e-01, -1.28700e-01], + [ 1.23300e+01, 3.37900e-01, 1.00700e-01, -2.09200e-02], + [-3.03900e+00, 1.71800e-01, 7.26600e-02, 9.22400e-03], + [-7.93800e-01, -2.16300e-01, -8.22300e-02, -4.12300e-03], + [-3.56800e-01, -7.11100e-02, -2.94100e-02, -3.23300e-03], + [-1.44500e-01, 8.07700e-02, 3.13200e-02, 1.43600e-03]]) +# Reaction index: Chemkin #1593; RMG #80781 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(4569); + +# Reaction 1592 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.01600e+01, 2.90800e+00, -5.03600e-01, -1.11400e-01], + [ 1.03800e+01, 2.57300e-01, 8.17000e-02, -1.25100e-02], + [-3.98200e+00, 1.26300e-01, 6.23300e-02, 1.47900e-02], + [-8.94100e-01, -2.75400e-01, -1.07900e-01, -8.86500e-03], + [-1.12700e-01, -1.36900e-01, -6.47300e-02, -1.51300e-02], + [ 8.49500e-02, 5.06700e-02, 1.08800e-02, -8.26200e-03]]) +# Reaction index: Chemkin #1594; RMG #80775 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(3457); + +# Reaction 1593 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.72700e+00, 3.21200e+00, -3.64700e-01, -8.10600e-02], + [ 1.23700e+01, 4.25800e-01, 1.44200e-01, -9.75000e-03], + [-3.14900e+00, 1.24100e-01, 7.94200e-02, 3.44400e-02], + [-6.88800e-01, -7.60600e-02, -1.27700e-02, 1.31700e-02], + [-2.24400e-01, -1.76100e-02, -2.16800e-02, -1.41100e-02], + [-1.25200e-01, 2.24000e-02, 9.24000e-03, 1.58600e-03]]) +# Reaction index: Chemkin #1595; RMG #80106 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(1955); + +# Reaction 1594 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.52800e+00, 3.29100e+00, 1.92000e-03, -7.54700e-02], + [-7.31600e-01, -5.84100e-02, 1.14500e-01, 7.72300e-02], + [-2.50900e-01, 1.13700e-01, -1.09300e-01, 3.54500e-02], + [-2.41000e-01, 1.80800e-01, -5.06700e-02, -1.37000e-02], + [-1.77700e-01, 8.74500e-02, 1.28900e-02, -1.44400e-02], + [-8.30800e-02, 7.41000e-03, 1.80200e-02, -1.12700e-03]]) +# Reaction index: Chemkin #1596; RMG #79158 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(5930); + +# Reaction 1595 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.97300e+00, 1.19500e+00, -5.02700e-01, -9.51900e-02], + [ 9.67900e+00, 6.49900e-01, 7.55800e-02, 2.83400e-03], + [-3.36000e+00, 2.90900e-01, 7.17500e-02, 1.48400e-02], + [-8.89800e-01, -2.15100e-01, -6.51200e-02, -7.49400e-03], + [-3.03500e-01, -1.03900e-01, -2.04100e-02, -5.78200e-03], + [-7.29000e-02, 6.05600e-02, 2.05600e-02, 3.58900e-03]]) +# Reaction index: Chemkin #1597; RMG #79225 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(1955); + +# Reaction 1596 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.55000e+00, 1.31600e+00, 3.80300e-02, -6.98400e-02], + [ 1.08900e+01, 5.50800e-03, 3.52000e-02, 9.35200e-02], + [-1.10700e-01, 1.76200e-01, -1.17600e-01, 1.55600e-02], + [-2.06900e-01, 1.74800e-01, -2.72400e-02, -2.36600e-02], + [-1.63300e-01, 6.71200e-02, 2.25700e-02, -1.14900e-02], + [-7.74100e-02, 2.64200e-03, 1.44200e-02, 2.87300e-03]]) +# Reaction index: Chemkin #1598; RMG #79935 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(5930); + +# Reaction 1597 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.75800e+01, 1.19500e+00, -4.54000e-01, -7.90500e-02], + [ 2.19600e+01, 4.55700e-01, 3.16700e-02, -1.17000e-02], + [-2.65100e+00, 2.51900e-01, 6.44800e-02, 3.05200e-02], + [-7.05900e-01, 1.47000e-02, 3.82800e-03, 1.09900e-02], + [-2.94400e-01, -2.69800e-02, -2.36500e-02, -1.44000e-02], + [-1.47000e-01, -1.42400e-02, -3.31700e-03, 4.08700e-04]]) +# Reaction index: Chemkin #1599; RMG #79667 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(5930); + +# Reaction 1598 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.39300e+01, 1.12200e+00, -5.12500e-01, -9.76500e-02], + [ 1.41900e+01, 5.62000e-01, 7.17000e-02, 1.15100e-03], + [-2.87900e+00, 2.70900e-01, 7.79400e-02, 1.60900e-02], + [-7.92600e-01, -2.09300e-01, -6.39600e-02, -6.55400e-03], + [-3.50000e-01, -9.24000e-02, -2.20200e-02, -5.47500e-03], + [-1.23900e-01, 7.26100e-02, 2.18300e-02, 3.03100e-03]]) +# Reaction index: Chemkin #1600; RMG #79600 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(5930); + +# Reaction 1599 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.42200e+01, 1.12100e+00, -5.12700e-01, -9.77100e-02], + [ 1.45000e+01, 5.60100e-01, 7.15900e-02, 1.10900e-03], + [-2.89000e+00, 2.70500e-01, 7.80800e-02, 1.61200e-02], + [-7.71100e-01, -2.09100e-01, -6.39300e-02, -6.53200e-03], + [-3.45300e-01, -9.21600e-02, -2.20400e-02, -5.46300e-03], + [-1.29600e-01, 7.28600e-02, 2.18700e-02, 3.02300e-03]]) +# Reaction index: Chemkin #1601; RMG #79231 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(3458); + +# Reaction 1600 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.53500e+01, 1.04000e+00, -5.22300e-01, -1.00400e-01], + [ 2.16300e+01, 4.56600e-01, 6.71100e-02, -1.01100e-03], + [-2.95500e+00, 2.42500e-01, 8.35400e-02, 1.74500e-02], + [-5.97600e-01, -2.04100e-01, -6.20600e-02, -5.09900e-03], + [-1.58600e-01, -8.10800e-02, -2.16400e-02, -4.68700e-03], + [-4.09200e-02, 8.14500e-02, 2.52500e-02, 2.76800e-03]]) +# Reaction index: Chemkin #1602; RMG #79801 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(5930); + +# Reaction 1601 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47800e+01, 1.05300e+00, -5.50100e-01, -1.14900e-01], + [ 1.47500e+01, 5.03100e-01, 4.73200e-02, -7.13200e-03], + [-2.95400e+00, 2.27200e-01, 5.74700e-02, 7.99300e-03], + [-7.84600e-01, -2.28100e-01, -7.31600e-02, -1.01300e-02], + [-3.45700e-01, -9.25600e-02, -2.19000e-02, -5.34700e-03], + [-1.38700e-01, 8.00600e-02, 2.58000e-02, 4.28600e-03]]) +# Reaction index: Chemkin #1603; RMG #79233 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(4569); + +# Reaction 1602 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.34800e+01, 9.93600e-01, -5.30400e-01, -9.88500e-02], + [ 2.02400e+01, 3.65600e-01, 4.93300e-02, -3.34400e-04], + [-3.78900e+00, 1.47300e-01, 6.01000e-02, 1.31400e-02], + [-8.40800e-01, -3.02600e-01, -9.30800e-02, -1.47300e-02], + [-8.73500e-02, -1.65100e-01, -5.45000e-02, -1.70600e-02], + [ 9.74100e-02, 4.51900e-02, 7.21000e-03, -5.17500e-03]]) +# Reaction index: Chemkin #1604; RMG #79234 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(7508); + +# Reaction 1603 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.74700e+01, 1.49100e+00, -3.77400e-01, -5.73000e-02], + [ 2.30500e+01, 8.09500e-01, 1.03800e-01, 1.62800e-02], + [-2.82300e+00, 2.92100e-01, 3.65200e-02, 2.95400e-02], + [-8.33000e-01, -4.25600e-02, -3.25800e-02, 1.65000e-03], + [-3.45500e-01, -2.10500e-02, -1.94100e-02, -1.95000e-02], + [-1.30500e-01, 1.06100e-02, 8.67700e-03, 5.31900e-04]]) +# Reaction index: Chemkin #1605; RMG #80379 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(5930); + +# Reaction 1604 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.46600e+00, 1.41700e+00, 3.50400e-02, -5.65000e-02], + [ 4.53500e+00, 1.27000e-01, -2.85500e-02, 8.56400e-02], + [-4.00700e-02, 2.57300e-01, -1.10800e-01, 8.25500e-04], + [-2.84100e-01, 1.57100e-01, -2.46300e-03, -3.48000e-02], + [-1.18900e-01, 3.94600e-02, 3.39300e-02, -7.46000e-03], + [-1.51100e-02, -4.06000e-03, 9.37300e-03, 7.42800e-03]]) +# Reaction index: Chemkin #1606; RMG #79236 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1786); + +# Reaction 1605 +chebyshev_reaction('C6H8O(5930) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.94300e+01, -2.04100e-01, -1.02500e-01, -1.13000e-03], + [ 2.13500e+01, 3.66100e-01, -5.63000e-02, -7.58200e-04], + [-1.93400e-01, 2.08600e-01, -1.20900e-02, -1.30200e-02], + [-2.25300e-01, 1.03900e-01, 4.18400e-03, 2.32300e-03], + [-1.62400e-01, 4.05800e-02, -2.34700e-03, 1.87000e-03], + [-9.43700e-02, 1.10200e-02, -5.75400e-03, -1.76900e-03]]) +# Reaction index: Chemkin #1607; RMG #79237 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1777); + +# Reaction 1606 +chebyshev_reaction('C6H8O(5930) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.35600e+01, 1.28100e-02, -1.21600e-01, -1.96500e-02], + [ 2.38700e+01, 3.92500e-01, -5.13800e-02, 1.77500e-02], + [-3.21300e-01, 2.17900e-01, -3.78700e-02, -4.72300e-03], + [-2.84900e-01, 1.00400e-01, -8.93000e-03, -3.80100e-03], + [-1.90000e-01, 2.77300e-02, 9.03000e-04, -1.87600e-03], + [-1.05200e-01, -1.63300e-03, 1.28700e-03, -1.63300e-05]]) +# Reaction index: Chemkin #1608; RMG #79239 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1325); + +# Reaction 1607 +chebyshev_reaction('C6H8O(5930) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.72300e+01, -5.33800e-01, -3.53400e-01, -3.92600e-02], + [ 2.67900e+01, 8.62300e-01, 9.97400e-02, -4.77100e-03], + [-7.61800e-01, 1.58300e-01, 3.38400e-03, 3.01500e-02], + [-4.50600e-01, 1.54500e-02, -1.91200e-02, -2.10500e-03], + [-2.21400e-01, 1.27600e-04, -5.80000e-03, -9.08700e-03], + [-8.86100e-02, 9.46000e-03, 4.01700e-03, -2.23300e-03]]) +# Reaction index: Chemkin #1609; RMG #79240 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), R1_44(40); C6H8O(5930), C5H5O(1347); + +# Reaction 1608 +chebyshev_reaction('C6H8O(5930) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.31400e+01, -2.21900e-02, -2.86800e-01, -4.88800e-02], + [ 2.81100e+01, 7.53800e-01, -3.18100e-02, 2.65100e-02], + [-2.65500e+00, 3.95500e-01, 3.11000e-02, 1.01200e-02], + [-1.09000e+00, -6.83900e-02, -1.92700e-02, -1.06800e-02], + [-3.52400e-01, -7.47700e-02, 8.81700e-03, -8.25700e-03], + [-7.10000e-02, -9.83100e-03, 1.02400e-02, 2.27900e-03]]) +# Reaction index: Chemkin #1610; RMG #80108 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(8620); + +# Reaction 1609 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(8620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.67400e+00, 3.56600e+00, 5.58600e-02, -2.46400e-02], + [ 8.81500e-01, -2.36700e-01, -2.03200e-02, 2.56600e-02], + [ 1.68600e-01, 2.99000e-01, -9.88600e-02, 3.39400e-02], + [-3.26600e-01, 1.95100e-01, -1.82500e-02, -2.47400e-02], + [-1.59400e-01, 1.02200e-02, 3.27400e-02, -2.21500e-02], + [-5.48800e-05, -1.68000e-02, 1.72000e-02, 6.69900e-03]]) +# Reaction index: Chemkin #1611; RMG #50597 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(8883); C5H5O(1326), C6H8O(8883); + +# Reaction 1610 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.02300e+00, 2.01700e-01, -2.08200e-01, -2.86200e-02], + [ 1.01200e+00, 5.22900e-01, -8.33800e-02, 7.06400e-03], + [ 2.85200e-02, 1.87000e-01, -3.91300e-02, -1.63000e-02], + [-3.06700e-01, 7.36500e-02, 1.37200e-03, -2.00100e-03], + [-2.04100e-01, 2.98800e-02, 5.87900e-03, 4.12400e-03], + [-6.86300e-02, 8.54100e-03, 4.61300e-03, 1.39200e-03]]) +# Reaction index: Chemkin #1612; RMG #81276 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(1809); + +# Reaction 1611 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.60500e+00, 1.79200e+00, -2.11600e-01, -5.68600e-02], + [ 7.99600e-01, 4.38200e-01, 4.46800e-02, 2.30400e-02], + [-3.81900e-01, 1.60000e-01, -3.78800e-02, 1.11700e-02], + [-2.18300e-01, 1.20600e-01, -1.88300e-02, 4.28600e-04], + [-1.29800e-01, 7.83100e-02, 1.01900e-03, 4.21800e-04], + [-5.93600e-02, 3.33700e-02, 4.43200e-03, 4.34700e-04]]) +# Reaction index: Chemkin #1613; RMG #78870 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(8883); + +# Reaction 1612 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.15200e+01, 3.01100e+00, -4.66300e-01, -1.10200e-01], + [ 1.04400e+01, 4.00200e-01, 1.33100e-01, -1.13400e-02], + [-2.97100e+00, 2.09500e-01, 9.43800e-02, 1.75800e-02], + [-8.87200e-01, -2.00900e-01, -7.34000e-02, -5.93400e-04], + [-3.78400e-01, -7.12600e-02, -3.00900e-02, -3.70200e-03], + [-1.10500e-01, 7.19300e-02, 2.65200e-02, -8.23700e-05]]) +# Reaction index: Chemkin #1614; RMG #78899 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(8883); + +# Reaction 1613 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.67700e+01, 2.96400e+00, -4.86300e-01, -1.13000e-01], + [ 1.52500e+01, 3.53500e-01, 1.13000e-01, -1.39200e-02], + [-2.51100e+00, 2.08900e-01, 9.43500e-02, 1.79800e-02], + [-7.72900e-01, -1.95500e-01, -7.02400e-02, 1.96000e-04], + [-4.19200e-01, -6.91100e-02, -2.77000e-02, -2.58000e-03], + [-1.65800e-01, 7.74900e-02, 2.92900e-02, 5.12600e-04]]) +# Reaction index: Chemkin #1615; RMG #78928 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(8883); + +# Reaction 1614 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.64800e+01, 2.96500e+00, -4.85900e-01, -1.13000e-01], + [ 1.49400e+01, 3.54600e-01, 1.13400e-01, -1.38700e-02], + [-2.50000e+00, 2.08900e-01, 9.43500e-02, 1.79700e-02], + [-7.94300e-01, -1.95600e-01, -7.03100e-02, 1.76000e-04], + [-4.23800e-01, -6.91700e-02, -2.77600e-02, -2.60800e-03], + [-1.60100e-01, 7.73700e-02, 2.92200e-02, 4.96100e-04]]) +# Reaction index: Chemkin #1616; RMG #81281 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(3458); + +# Reaction 1615 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(3458) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.57400e+01, 2.91500e+00, -5.07100e-01, -1.15800e-01], + [ 1.51500e+01, 3.00600e-01, 9.06900e-02, -1.64600e-02], + [-2.76900e+00, 2.04000e-01, 9.29600e-02, 1.85200e-02], + [-6.43100e-01, -1.90200e-01, -6.66400e-02, 1.38600e-03], + [-2.31800e-01, -6.59300e-02, -2.44000e-02, -9.92100e-04], + [-7.54800e-02, 8.25900e-02, 3.22900e-02, 1.48400e-03]]) +# Reaction index: Chemkin #1617; RMG #81282 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(5080); + +# Reaction 1616 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(5080) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.64600e+01, 2.89800e+00, -5.26700e-01, -1.31000e-01], + [ 1.56800e+01, 2.99400e-01, 8.38500e-02, -2.33600e-02], + [-2.67500e+00, 1.67700e-01, 7.10600e-02, 9.25100e-03], + [-7.90600e-01, -2.13300e-01, -8.02200e-02, -3.51400e-03], + [-4.05000e-01, -6.87500e-02, -2.72000e-02, -2.25300e-03], + [-1.66400e-01, 8.56100e-02, 3.38400e-02, 2.06300e-03]]) +# Reaction index: Chemkin #1618; RMG #81283 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(4569); + +# Reaction 1617 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.38800e+01, 2.86400e+00, -5.20000e-01, -1.12100e-01], + [ 1.37500e+01, 2.02400e-01, 6.22300e-02, -1.25800e-02], + [-3.60500e+00, 1.10300e-01, 5.78600e-02, 1.56600e-02], + [-8.81900e-01, -2.76600e-01, -1.07600e-01, -8.64600e-03], + [-1.55100e-01, -1.33300e-01, -6.30200e-02, -1.52400e-02], + [ 6.34400e-02, 5.81700e-02, 1.35700e-02, -8.54600e-03]]) +# Reaction index: Chemkin #1619; RMG #81277 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(3457); + +# Reaction 1618 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(3457) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34300e+01, 3.19200e+00, -3.73500e-01, -8.27100e-02], + [ 1.57600e+01, 4.00600e-01, 1.32700e-01, -1.18700e-02], + [-2.81200e+00, 1.14600e-01, 7.60100e-02, 3.45400e-02], + [-7.21800e-01, -7.69900e-02, -1.25400e-02, 1.35900e-02], + [-2.86000e-01, -1.72600e-02, -2.13200e-02, -1.39700e-02], + [-1.42700e-01, 2.37400e-02, 9.97500e-03, 1.80300e-03]]) +# Reaction index: Chemkin #1620; RMG #81275 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(1955); + +# Reaction 1619 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.63200e+00, 3.25400e+00, -2.54400e-02, -8.89200e-02], + [ 6.53400e-01, -1.39100e-01, 1.68300e-01, 5.16100e-02], + [-2.88200e-01, 6.23100e-03, -5.41700e-02, 4.86800e-02], + [-2.63300e-01, 1.34900e-01, -5.27200e-02, 1.06800e-02], + [-2.08700e-01, 1.02200e-01, -9.81800e-03, -5.43200e-03], + [-9.43200e-02, 3.23800e-02, 7.25900e-03, -4.96200e-03]]) +# Reaction index: Chemkin #1621; RMG #81285 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(5930); + +# Reaction 1620 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(5930) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.73800e+00, 1.40900e+00, 3.74000e-02, -5.67800e-02], + [ 5.22300e+00, 1.01300e-01, -2.26700e-02, 8.44100e-02], + [ 4.97100e-02, 2.52300e-01, -1.11300e-01, 4.66900e-03], + [-2.66900e-01, 1.62100e-01, -7.26400e-03, -3.40400e-02], + [-1.58900e-01, 4.33200e-02, 3.31500e-02, -8.80200e-03], + [-4.96800e-02, -4.13600e-03, 1.10300e-02, 6.87600e-03]]) +# Reaction index: Chemkin #1622; RMG #80100 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(8883); + +# Reaction 1621 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.16400e+00, 3.68200e+00, 4.46200e-02, -8.90800e-03], + [ 1.13100e+00, -3.88500e-01, 2.73100e-02, 4.19400e-03], + [ 2.64600e-01, 3.08700e-02, -6.39000e-02, 2.35700e-02], + [-1.28400e-01, 2.33600e-01, -6.49500e-02, 8.44200e-03], + [-1.81600e-01, 1.57900e-01, -2.45600e-03, -1.37000e-02], + [-7.50200e-02, 9.95400e-03, 3.29000e-02, -1.20400e-02]]) +# Reaction index: Chemkin #1623; RMG #80110 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(8883); + +# Reaction 1622 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.67000e+00, 3.59900e+00, 5.31800e-02, -1.88000e-02], + [ 5.07100e-01, -2.95600e-01, -7.84800e-03, 1.70400e-02], + [ 3.86900e-01, 2.64500e-01, -9.96000e-02, 3.41800e-02], + [-2.68600e-01, 2.33700e-01, -2.82900e-02, -1.61200e-02], + [-2.21300e-01, 2.08400e-02, 3.39700e-02, -2.47400e-02], + [-4.16400e-02, -3.01700e-02, 1.87100e-02, 3.06500e-03]]) +# Reaction index: Chemkin #1624; RMG #80378 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(7508); + +# Reaction 1623 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.68100e+01, 3.30300e+00, -3.21900e-01, -7.15300e-02], + [ 1.57000e+01, 5.18200e-01, 1.90500e-01, 2.02000e-03], + [-2.73200e+00, 1.33700e-01, 8.13900e-02, 3.25800e-02], + [-8.75800e-01, -9.56000e-02, -2.34200e-02, 1.05200e-02], + [-3.55300e-01, -2.54800e-02, -2.51400e-02, -1.43300e-02], + [-1.14500e-01, 1.63700e-02, 6.02100e-03, 5.14600e-04]]) +# Reaction index: Chemkin #1625; RMG #80380 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1786); + +# Reaction 1624 +chebyshev_reaction('C6H8O(8620) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.36500e+00, 1.67200e+00, -7.13100e-02, -2.38500e-03], + [ 1.36300e+01, 1.63500e-01, -6.74200e-03, -3.83700e-03], + [-2.18300e-01, 7.66500e-02, 2.13400e-02, -1.49100e-02], + [-2.83900e-01, 3.11500e-02, 2.39100e-02, 4.19600e-03], + [-1.49500e-01, 6.44400e-03, 6.96900e-03, 5.49400e-03], + [-5.05100e-02, -2.19800e-03, -2.64000e-03, 5.04400e-04]]) +# Reaction index: Chemkin #1626; RMG #80381 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1777); + +# Reaction 1625 +chebyshev_reaction('C6H8O(8620) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.27100e+01, 1.83800e+00, -7.02200e-02, -2.49300e-02], + [ 1.63600e+01, 9.63900e-02, 3.17300e-02, 1.24600e-02], + [-2.47400e-01, 2.73600e-02, 9.56400e-03, -2.28800e-03], + [-3.12900e-01, 9.39700e-03, 8.17000e-03, 2.33300e-03], + [-1.78100e-01, 4.00400e-04, 2.32500e-03, 2.49800e-03], + [-7.21800e-02, -1.79300e-03, -9.14400e-04, 5.43400e-04]]) +# Reaction index: Chemkin #1627; RMG #80383 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1325); + +# Reaction 1626 +chebyshev_reaction('C6H8O(8620) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.65500e+01, 1.28800e+00, -3.00700e-01, -5.24100e-02], + [ 1.94000e+01, 5.87800e-01, 1.80900e-01, -1.91800e-02], + [-6.60400e-01, 9.59000e-03, 4.44700e-02, 3.18700e-02], + [-4.99500e-01, -3.71300e-02, -9.52800e-03, 6.16100e-03], + [-2.37000e-01, -7.28000e-03, -8.14300e-03, -3.69600e-03], + [-6.91000e-02, 1.14700e-02, 2.63400e-03, -2.19400e-03]]) +# Reaction index: Chemkin #1628; RMG #80384 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), R1_44(40); C6H8O(8620), C5H5O(1347); + +# Reaction 1627 +chebyshev_reaction('C6H8O(8620) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.24800e+01, 1.63500e+00, -1.92600e-01, -6.10600e-02], + [ 2.09300e+01, 2.42600e-01, 1.12300e-01, 2.15900e-02], + [-2.45100e+00, 1.54400e-01, 7.90400e-02, 2.23000e-02], + [-1.12200e+00, -9.77700e-02, -3.54800e-02, 2.29700e-03], + [-3.95800e-01, -2.36700e-02, -1.54200e-02, -6.13100e-03], + [-7.62600e-02, 2.05700e-02, 5.27000e-03, -3.11800e-03]]) +# Reaction index: Chemkin #1629; RMG #80782 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(7508); + +# Reaction 1628 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.40800e+01, 3.31500e+00, -3.16100e-01, -6.99400e-02], + [ 1.33000e+01, 5.28600e-01, 1.96400e-01, 4.06200e-03], + [-2.93200e+00, 1.32900e-01, 8.10300e-02, 3.25100e-02], + [-8.32600e-01, -9.93200e-02, -2.52800e-02, 1.01500e-02], + [-3.44200e-01, -2.65600e-02, -2.56500e-02, -1.44000e-02], + [-1.37600e-01, 1.60100e-02, 5.76200e-03, 3.56500e-04]]) +# Reaction index: Chemkin #1630; RMG #80783 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1786); + +# Reaction 1629 +chebyshev_reaction('C6H8O(6376) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.91200e+00, 1.68600e+00, -6.99600e-02, -4.01300e-03], + [ 1.14100e+01, 1.76400e-01, -2.22200e-03, -4.81200e-03], + [-3.54800e-01, 7.49300e-02, 2.35700e-02, -1.32200e-02], + [-2.17300e-01, 2.43900e-02, 2.29100e-02, 5.72700e-03], + [-1.34600e-01, 9.24500e-04, 5.04700e-03, 5.85900e-03], + [-7.97500e-02, -4.82600e-03, -3.75800e-03, 3.25800e-04]]) +# Reaction index: Chemkin #1631; RMG #80784 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1777); + +# Reaction 1630 +chebyshev_reaction('C6H8O(6376) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.01000e+01, 1.84200e+00, -6.89800e-02, -2.51000e-02], + [ 1.40700e+01, 1.00700e-01, 3.38000e-02, 1.27400e-02], + [-4.16300e-01, 2.63100e-02, 1.01200e-02, -1.52800e-03], + [-2.58800e-01, 6.85800e-03, 7.57300e-03, 2.79600e-03], + [-1.67900e-01, -1.13500e-03, 1.62400e-03, 2.49500e-03], + [-1.02100e-01, -2.04200e-03, -1.16400e-03, 3.76500e-04]]) +# Reaction index: Chemkin #1632; RMG #80786 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1325); + +# Reaction 1631 +chebyshev_reaction('C6H8O(6376) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.38400e+01, 1.30000e+00, -2.95400e-01, -5.13300e-02], + [ 1.70200e+01, 5.98700e-01, 1.87300e-01, -1.71700e-02], + [-8.71700e-01, 9.24300e-03, 4.49000e-02, 3.25400e-02], + [-4.53400e-01, -4.04000e-02, -1.12400e-02, 5.84300e-03], + [-2.20700e-01, -9.33400e-03, -9.40700e-03, -4.22000e-03], + [-9.25000e-02, 1.08200e-02, 2.33000e-03, -2.29600e-03]]) +# Reaction index: Chemkin #1633; RMG #80787 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), R1_44(40); C6H8O(6376), C5H5O(1347); + +# Reaction 1632 +chebyshev_reaction('C6H8O(6376) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.96700e+01, 1.64600e+00, -1.87200e-01, -5.95300e-02], + [ 1.85500e+01, 2.42000e-01, 1.13000e-01, 2.26900e-02], + [-2.66700e+00, 1.52100e-01, 7.82900e-02, 2.24900e-02], + [-1.09000e+00, -9.72500e-02, -3.56800e-02, 1.90000e-03], + [-3.86600e-01, -2.34800e-02, -1.53800e-02, -6.19100e-03], + [-9.77200e-02, 2.08300e-02, 5.53300e-03, -2.95200e-03]]) +# Reaction index: Chemkin #1634; RMG #81284 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(7508); + +# Reaction 1633 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.78400e+01, 3.30000e+00, -3.23200e-01, -7.18800e-02], + [ 1.66100e+01, 5.15800e-01, 1.89200e-01, 1.56900e-03], + [-2.61700e+00, 1.33900e-01, 8.14500e-02, 3.26000e-02], + [-8.55300e-01, -9.47800e-02, -2.30100e-02, 1.06000e-02], + [-3.93100e-01, -2.52200e-02, -2.50200e-02, -1.43200e-02], + [-1.50200e-01, 1.64700e-02, 6.08900e-03, 5.50300e-04]]) +# Reaction index: Chemkin #1635; RMG #81286 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1786); + +# Reaction 1634 +chebyshev_reaction('C6H8O(8883) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.32500e+00, 1.66900e+00, -7.16000e-02, -1.96200e-03], + [ 1.44900e+01, 1.60200e-01, -7.77900e-03, -3.53700e-03], + [-1.18100e-01, 7.68800e-02, 2.07800e-02, -1.52800e-02], + [-2.69100e-01, 3.26800e-02, 2.40900e-02, 3.82800e-03], + [-1.88300e-01, 7.77300e-03, 7.38500e-03, 5.38000e-03], + [-8.48900e-02, -1.50300e-03, -2.38000e-03, 5.24600e-04]]) +# Reaction index: Chemkin #1636; RMG #81287 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1777); + +# Reaction 1635 +chebyshev_reaction('C6H8O(8883) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.37100e+01, 1.83600e+00, -7.05000e-02, -2.48700e-02], + [ 1.72500e+01, 9.53200e-02, 3.12400e-02, 1.24200e-02], + [-1.39500e-01, 2.75800e-02, 9.42700e-03, -2.45900e-03], + [-2.95200e-01, 1.00100e-02, 8.30400e-03, 2.21800e-03], + [-2.15900e-01, 8.05700e-04, 2.49200e-03, 2.48700e-03], + [-1.06300e-01, -1.69300e-03, -8.47700e-04, 5.74300e-04]]) +# Reaction index: Chemkin #1637; RMG #81289 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1325); + +# Reaction 1636 +chebyshev_reaction('C6H8O(8883) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.75800e+01, 1.28600e+00, -3.01900e-01, -5.26400e-02], + [ 2.03000e+01, 5.85200e-01, 1.79500e-01, -1.96100e-02], + [-5.42600e-01, 9.57300e-03, 4.43400e-02, 3.17200e-02], + [-4.79700e-01, -3.64300e-02, -9.16300e-03, 6.22400e-03], + [-2.76000e-01, -6.79800e-03, -7.85200e-03, -3.58000e-03], + [-1.04700e-01, 1.16500e-02, 2.71900e-03, -2.16800e-03]]) +# Reaction index: Chemkin #1638; RMG #81290 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), R1_44(40); C6H8O(8883), C5H5O(1347); + +# Reaction 1637 +chebyshev_reaction('C6H8O(8883) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.35200e+01, 1.63300e+00, -1.93800e-01, -6.14000e-02], + [ 2.18300e+01, 2.42700e-01, 1.12100e-01, 2.13400e-02], + [-2.33100e+00, 1.54900e-01, 7.91700e-02, 2.22500e-02], + [-1.09900e+00, -9.79000e-02, -3.54400e-02, 2.37900e-03], + [-4.33100e-01, -2.37100e-02, -1.54300e-02, -6.12300e-03], + [-1.12300e-01, 2.05000e-02, 5.20400e-03, -3.15900e-03]]) +# Reaction index: Chemkin #1639; RMG #10309 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_2(6), 2BF(1); +# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1638 +reaction('C5H6O3(1630) + 2BF_radical_2(6) <=> C5H5O3(1621) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) +# Reaction index: Chemkin #1640; RMG #10310 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_1(4), 2BF(1); +# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1639 +reaction('C5H6O3(1630) + 2BF_radical_1(4) <=> C5H5O3(1621) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) +# Reaction index: Chemkin #1641; RMG #10311 +# Template reaction: H_Abstraction +# Flux pairs: C5H5O3(1621), C5H6O3(1630); 2BF(1), 2BF_radical_3(8); +# Estimated using an average for rate rule [C/H2/CdCs;OOC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1640 +reaction('C5H5O3(1621) + 2BF(1) <=> C5H6O3(1630) + 2BF_radical_3(8)', [1.482000e-02, 4.313, 8.016]) +# Reaction index: Chemkin #1642; RMG #10312 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_0(2), 2BF(1); +# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -7.3 to -7.3 kJ/mol. + +# Reaction 1641 +reaction('C5H6O3(1630) + 2BF_radical_0(2) <=> C5H5O3(1621) + 2BF(1)', [6.391396e-04, 4.352, -1.737]) +# Reaction index: Chemkin #1643; RMG #10313 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(10), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1642 +reaction('C5H6O3(1630) + C8H11O(10) <=> C5H5O3(1621) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1644; RMG #10314 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(12), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1643 +reaction('C5H6O3(1630) + C8H11O(12) <=> C5H5O3(1621) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1645; RMG #10315 +# Template reaction: H_Abstraction +# Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(14), 2BF(1); +# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 1644 +reaction('C5H6O3(1630) + C8H11O(14) <=> C5H5O3(1621) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1646; RMG #48466 +# PDep reaction: PDepNetwork #58 +# Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); + +# Reaction 1645 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1630) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.17800e+01, 5.90900e-01, -1.06300e-01, 1.10400e-02], + [-9.28000e-01, 7.39000e-01, -4.72600e-02, -2.04400e-02], + [-4.82800e-01, 2.97700e-01, 2.39300e-02, -1.12600e-02], + [-1.78300e-01, 5.74300e-02, 2.42200e-02, 4.78800e-04], + [-3.40800e-02, -1.53000e-02, 6.75800e-03, 2.84900e-03], + [ 9.33300e-03, -1.62800e-02, -2.08600e-03, 9.01500e-04]], + options='duplicate') +# Reaction index: Chemkin #1647; RMG #61228 +# PDep reaction: PDepNetwork #57 +# Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); + +# Reaction 1646 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1630) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.17800e+01, 5.86600e-01, -1.04900e-01, 1.07500e-02], + [-9.28500e-01, 7.41400e-01, -4.89700e-02, -1.99000e-02], + [-4.84000e-01, 2.99500e-01, 2.38800e-02, -1.15600e-02], + [-1.79200e-01, 5.86700e-02, 2.41100e-02, 4.40000e-04], + [-3.30600e-02, -1.64100e-02, 6.95500e-03, 2.91600e-03], + [ 1.11200e-02, -1.82400e-02, -1.73600e-03, 9.19300e-04]], + options='duplicate') +# Reaction index: Chemkin #1648; RMG #61304 +# PDep reaction: PDepNetwork #64 +# Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); + +# Reaction 1647 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1630) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.92200e+00, -8.03600e-06, -5.60700e-06, -3.16600e-06], + [ 8.18800e+00, 5.36700e-06, 3.74500e-06, 2.11400e-06], + [ 3.09300e-01, -1.45500e-07, -1.01600e-07, -5.73200e-08], + [ 9.87000e-02, 1.81800e-08, 1.26900e-08, 7.16200e-09], + [ 3.14400e-02, 1.65100e-08, 1.15200e-08, 6.50200e-09], + [ 1.21200e-02, 3.12600e-09, 2.18100e-09, 1.23100e-09]], + options='duplicate') +# Reaction index: Chemkin #1649; RMG #76349 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), C5H6O3(1630); + +# Reaction 1648 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> C5H6O3(1630) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.82900e+01, 3.54800e+00, -1.65600e-01, -1.44500e-02], + [ 1.97700e+01, 6.04300e-01, 2.16500e-01, 1.24200e-02], + [-1.54400e+00, -2.53500e-01, -9.08800e-02, -4.79600e-03], + [-8.77400e-01, -6.92500e-02, -9.02400e-03, 1.36200e-02], + [ 3.56400e-02, 9.81900e-02, 3.01300e-02, -4.97000e-03], + [ 9.75100e-02, -6.34400e-02, -3.33100e-02, -1.07900e-02]]) +# Reaction index: Chemkin #1650; RMG #81686 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1621); + +# Reaction 1649 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51500e+01, 1.97000e+00, -1.97800e-02, -9.91800e-03], + [ 2.40300e+01, 2.05200e-02, 1.28300e-02, 6.10200e-03], + [-1.94900e+00, 2.51600e-02, 1.71800e-02, 8.96000e-03], + [-3.06300e-01, -1.63900e-02, -1.11400e-02, -5.69000e-03], + [-2.95600e-02, -7.74200e-03, -4.67000e-03, -2.11400e-03], + [-3.19500e-02, 7.17600e-03, 4.16300e-03, 1.66000e-03]]) +# Reaction index: Chemkin #1651; RMG #81687 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1665); + +# Reaction 1650 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> H_rad(19) + C5H5O3(1665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.75400e+01, 1.97700e+00, -1.50800e-02, -7.79100e-03], + [ 2.53700e+01, 1.54500e-02, 1.02700e-02, 5.27600e-03], + [-1.58700e+00, 1.97600e-02, 1.30100e-02, 6.54200e-03], + [-3.09500e-01, -1.48600e-02, -9.64300e-03, -4.69900e-03], + [-4.84600e-02, -4.25200e-03, -2.85000e-03, -1.48800e-03], + [-2.48900e-02, 5.54900e-03, 3.48800e-03, 1.58000e-03]]) +# Reaction index: Chemkin #1652; RMG #81740 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C5H5O3(1621), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + +# Reaction 1651 +reaction('C5H5O3(1621) + PB8(20) <=> C5H6O3(1630) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1653; RMG #81743 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C5H5O3(1665), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 1652 +reaction('C5H5O3(1665) + PB8(20) <=> C5H6O3(1630) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) +# Reaction index: Chemkin #1654; RMG #81745 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C5H5O3(1621), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1653 +reaction('C5H5O3(1621) + PB9(21) <=> C5H6O3(1630) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1655; RMG #81748 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C5H5O3(1665), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1654 +reaction('C5H5O3(1665) + PB9(21) <=> C5H6O3(1630) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1656; RMG #81750 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C5H5O3(1621), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1655 +reaction('C5H5O3(1621) + PB10(22) <=> C5H6O3(1630) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1657; RMG #81753 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C5H5O3(1665), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1656 +reaction('C5H5O3(1665) + PB10(22) <=> C5H6O3(1630) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1658; RMG #81755 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1621), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1657 +reaction('C5H5O3(1621) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1659; RMG #81758 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1665), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1658 +reaction('C5H5O3(1665) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1660; RMG #81760 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1621), C5H6O3(1630); +# From training reaction 244 used for Orad_O_H;OOC +# Exact match found for rate rule [Orad_O_H;OOC] +# Euclidian distance = 0 +# family: H_Abstraction +# Ea raised from -8.2 to -8.2 kJ/mol. + +# Reaction 1659 +reaction('hydroperoxyl(17) + C5H5O3(1621) <=> O2(16) + C5H6O3(1630)', [1.200000e+11, 0.0, -1.95]) +# Reaction index: Chemkin #1661; RMG #81763 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1665), C5H6O3(1630); +# Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1660 +reaction('hydroperoxyl(17) + C5H5O3(1665) <=> O2(16) + C5H6O3(1630)', [2.547266e-02, 4.126, 10.322]) +# Reaction index: Chemkin #1662; RMG #81775 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), H2O2(28); C5H6O3(1630), C5H5O3(1621); +# From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO +# Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1661 +reaction('hydroperoxyl(17) + C5H6O3(1630) <=> H2O2(28) + C5H5O3(1621)', [4.100000e+04, 2.5, 10.206]) +# Reaction index: Chemkin #1663; RMG #81778 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); C5H5O3(1665), C5H6O3(1630); +# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +# Euclidian distance = 2.0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1662 +reaction('H2O2(28) + C5H5O3(1665) <=> hydroperoxyl(17) + C5H6O3(1630)', [8.750000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1664; RMG #81879 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1663 +reaction('C5H5O3(1621) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1665; RMG #81882 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1664 +reaction('C5H5O3(1665) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #1666; RMG #81884 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1665 +reaction('C5H5O3(1621) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) +# Reaction index: Chemkin #1667; RMG #81887 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1666 +reaction('C5H5O3(1665) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #1668; RMG #81916 +# Template reaction: Disproportionation +# Flux pairs: C5H5O3(1621), C5H6O3(1630); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1667 +reaction('NC3H7(175) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630)', [2.059520e+14, -1.084, 0.0]) +# Reaction index: Chemkin #1669; RMG #81919 +# Template reaction: Disproportionation +# Flux pairs: C5H5O3(1665), C5H6O3(1630); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1668 +reaction('NC3H7(175) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630)', [2.105300e+14, -0.55, 0.0]) +# Reaction index: Chemkin #1670; RMG #81921 +# Template reaction: Disproportionation +# Flux pairs: C5H5O3(1621), C5H6O3(1630); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 1669 +reaction('IC3H7(176) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630)', [4.338000e+13, 0.0, 5.227]) +# Reaction index: Chemkin #1671; RMG #81924 +# Template reaction: Disproportionation +# Flux pairs: C5H5O3(1665), C5H6O3(1630); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 1670 +reaction('IC3H7(176) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630)', [2.451708e+27, -4.376, 4.045]) +# Reaction index: Chemkin #1672; RMG #81935 +# Template reaction: Disproportionation +# Flux pairs: C5H5O3(1621), C5H6O3(1630); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1671 +reaction('C2H5(127) + C5H5O3(1621) <=> C2H4(103) + C5H6O3(1630)', [1.253070e+08, 1.719, 0.0]) +# Reaction index: Chemkin #1673; RMG #81938 +# Template reaction: Disproportionation +# Flux pairs: C5H5O3(1665), C5H6O3(1630); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1672 +reaction('C2H5(127) + C5H5O3(1665) <=> C2H4(103) + C5H6O3(1630)', [2.330481e+15, -0.9, 0.0]) +# Reaction index: Chemkin #1674; RMG #82003 +# PDep reaction: PDepNetwork #970 +# Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1621); + +# Reaction 1673 +chebyshev_reaction('C5H6O3(1630) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51500e+01, 1.96700e+00, -2.25100e-02, -1.19900e-02], + [ 2.69400e+01, 1.93700e-02, 1.31500e-02, 7.02300e-03], + [-2.39300e-01, 9.19400e-03, 6.13700e-03, 3.17100e-03], + [-1.61400e-02, -3.06700e-03, -2.02800e-03, -1.02700e-03], + [ 4.72600e-02, -3.20500e-03, -2.12100e-03, -1.07800e-03], + [ 2.98100e-02, -5.75900e-04, -3.94100e-04, -2.14800e-04]]) +# Reaction index: Chemkin #1675; RMG #82004 +# PDep reaction: PDepNetwork #970 +# Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1665); + +# Reaction 1674 +chebyshev_reaction('C5H6O3(1630) (+ M) <=> H_rad(19) + C5H5O3(1665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.99500e+01, 1.99400e+00, -4.29500e-03, -2.39000e-03], + [ 3.09600e+01, -9.31700e-04, -6.34000e-04, -3.40600e-04], + [-3.62300e-01, 3.34100e-03, 2.31700e-03, 1.29300e-03], + [ 4.52300e-02, -9.06400e-04, -6.22400e-04, -3.40700e-04], + [ 4.70400e-02, -1.36300e-03, -9.35500e-04, -5.11700e-04], + [ 2.25900e-02, -2.69900e-04, -1.83800e-04, -9.90100e-05]]) +# Reaction index: Chemkin #1676; RMG #82073 +# PDep reaction: PDepNetwork #970 +# Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1620); + +# Reaction 1675 +chebyshev_reaction('C5H6O3(1630) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.36100e+01, 1.98800e+00, -7.98100e-03, -4.21700e-03], + [ 3.12000e+01, 6.82300e-03, 4.57900e-03, 2.39400e-03], + [-1.67600e+00, 1.15600e-02, 7.73000e-03, 4.01300e-03], + [-4.65400e-01, -7.25900e-03, -4.78000e-03, -2.40300e-03], + [-6.40600e-02, -3.45100e-03, -2.32700e-03, -1.22900e-03], + [-9.64300e-03, 2.99600e-03, 1.91600e-03, 9.02900e-04]]) +# Reaction index: Chemkin #1677; RMG #48436 +# Template reaction: Birad_recombination +# Flux pairs: C5H6O3(8642), C5H6O3(1630); +# Estimated from node Root_N-1R!H->C + +# Reaction 1676 +reaction('C5H6O3(8642) <=> C5H6O3(1630)', [2.180000e+16, 0.0, 0.0]) +# Reaction index: Chemkin #1678; RMG #82169 +# Template reaction: Birad_recombination +# Flux pairs: C5H6O3(8642), C5H6O3(14455); +# Estimated from node Root_N-1R!H->C + +# Reaction 1677 +reaction('C5H6O3(8642) <=> C5H6O3(14455)', [2.180000e+16, 0.0, 0.491]) +# Reaction index: Chemkin #1679; RMG #48469 +# PDep reaction: PDepNetwork #58 +# Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); + +# Reaction 1678 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(8639) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.47800e-02, -6.17500e-02, -4.05400e-02, -2.02700e-02], + [ 8.14200e+00, 5.07300e-02, 3.32000e-02, 1.64800e-02], + [-5.15400e-02, 1.61000e-02, 1.02500e-02, 4.80900e-03], + [-2.38800e-02, -8.46300e-03, -5.32000e-03, -2.41300e-03], + [-2.28000e-02, -5.59000e-03, -3.55400e-03, -1.66500e-03], + [-1.65700e-02, -4.37300e-05, -1.09400e-04, -1.38200e-04]], + options='duplicate') +# Reaction index: Chemkin #1680; RMG #61229 +# PDep reaction: PDepNetwork #57 +# Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); + +# Reaction 1679 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(8639) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.39300e+00, -6.43900e-01, -9.15700e-02, -2.61300e-03], + [ 2.65200e+00, 1.58100e+00, -3.65700e-02, -5.96600e-03], + [-3.24200e-01, 4.56500e-01, 1.40900e-03, 9.74900e-03], + [-2.25500e-01, 5.35600e-02, 5.39800e-03, 9.99400e-03], + [-1.41300e-01, -2.31800e-02, 1.76100e-02, 7.42500e-03], + [-8.98600e-02, -2.06100e-02, 1.89300e-02, 5.00200e-03]], + options='duplicate') +# Reaction index: Chemkin #1681; RMG #76350 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), C5H6O3(8639); + +# Reaction 1680 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> C5H6O3(8639) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.65500e+00, 8.29800e-01, -7.60500e-02, 1.61600e-04], + [ 1.32400e+01, 1.09300e+00, -4.71200e-02, -1.41700e-02], + [-7.42400e-01, 4.13300e-01, -1.89000e-03, -5.53000e-03], + [-3.12800e-01, 9.50300e-02, -3.55600e-03, -5.20400e-04], + [-1.20000e-01, 6.87900e-03, -1.91800e-03, 4.49800e-04], + [-6.12200e-02, -8.34600e-03, 1.37000e-03, 1.71000e-03]]) +# Reaction index: Chemkin #1682; RMG #82027 +# PDep reaction: PDepNetwork #970 +# Flux pairs: C5H6O3(1630), C5H6O3(8639); + +# Reaction 1681 +chebyshev_reaction('C5H6O3(1630) (+ M) <=> C5H6O3(8639) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.23700e+01, 3.87100e+00, -8.24400e-02, -3.92800e-02], + [ 2.36400e+01, 1.36600e-02, 1.18800e-02, 8.39000e-03], + [-5.42300e-01, 1.21300e-02, 8.85900e-03, 4.97700e-03], + [-8.93600e-02, -7.49700e-03, -3.80500e-03, -1.03000e-03], + [-2.73500e-02, -5.90900e-03, -3.04900e-03, -8.64100e-04], + [-3.82200e-02, 3.16900e-04, 4.17300e-04, 3.25000e-04]]) +# Reaction index: Chemkin #1683; RMG #82167 +# Template reaction: Birad_recombination +# Flux pairs: C5H6O3(8642), C5H6O3(8639); +# Estimated from node Root_N-1R!H->C + +# Reaction 1682 +reaction('C5H6O3(8642) <=> C5H6O3(8639)', [2.180000e+16, 0.0, 0.797]) +# Reaction index: Chemkin #1684; RMG #82279 +# PDep reaction: PDepNetwork #57 +# Flux pairs: hydroperoxyl(17), C5H6O3(14455); C5H5O(1326), C5H6O3(14455); + +# Reaction 1683 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(14455) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.51200e+01, 1.99900e+00, -3.61700e-04, -2.03900e-04], + [ 2.42200e+01, -7.69800e-04, -5.36600e-04, -3.02300e-04], + [-9.27100e-01, -5.84500e-04, -4.07300e-04, -2.29400e-04], + [-5.38600e-01, -3.98500e-04, -2.77600e-04, -1.56300e-04], + [-3.14600e-01, -2.31200e-04, -1.61000e-04, -9.05000e-05], + [-1.79500e-01, -1.15600e-04, -8.03800e-05, -4.51100e-05]]) +# Reaction index: Chemkin #1685; RMG #82324 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), C5H6O3(14455); + +# Reaction 1684 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> C5H6O3(14455) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.20900e+01, 3.99900e+00, -4.06800e-04, -2.29200e-04], + [ 3.48000e+01, -9.02900e-04, -6.29200e-04, -3.54400e-04], + [-1.68400e+00, -6.94700e-04, -4.84000e-04, -2.72500e-04], + [-7.22000e-01, -4.88300e-04, -3.40100e-04, -1.91400e-04], + [-1.94100e-01, -2.99300e-04, -2.08400e-04, -1.17100e-04], + [ 2.05400e-02, -1.60400e-04, -1.11600e-04, -6.26000e-05]]) +# Reaction index: Chemkin #1686; RMG #82369 +# PDep reaction: PDepNetwork #970 +# Flux pairs: C5H6O3(1630), C5H6O3(14455); + +# Reaction 1685 +chebyshev_reaction('C5H6O3(1630) (+ M) <=> C5H6O3(14455) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.67200e+01, 3.99900e+00, -4.42500e-04, -2.49300e-04], + [ 4.07400e+01, -9.96900e-04, -6.94800e-04, -3.91300e-04], + [-1.12700e+00, -7.67300e-04, -5.34600e-04, -3.01000e-04], + [-5.13600e-01, -5.33300e-04, -3.71500e-04, -2.09000e-04], + [-2.47600e-01, -3.20100e-04, -2.22800e-04, -1.25200e-04], + [-1.36600e-01, -1.68900e-04, -1.17500e-04, -6.58800e-05]]) +# Reaction index: Chemkin #1687; RMG #19563 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), NC3H7(175); C8H12O2(3210), C5H5O2(3323); + +# Reaction 1686 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.91900e+01, 1.94500e-01, -3.46800e-02, 8.10400e-04], + [ 2.48800e+01, 3.62000e-01, -6.14000e-02, 4.77600e-04], + [-4.57100e-01, 2.91000e-01, -4.13700e-02, -2.07100e-03], + [-2.66200e-01, 2.00200e-01, -1.82200e-02, -4.15500e-03], + [-1.61400e-01, 1.16000e-01, -5.14700e-04, -4.42500e-03], + [-9.18000e-02, 5.47000e-02, 7.90000e-03, -2.94600e-03]]) +# Reaction index: Chemkin #1688; RMG #20946 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), NC3H7(175); C8H12O2(2847), C5H5O2(3323); + +# Reaction 1687 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.59800e+01, -9.57200e-01, -2.92900e-01, -1.55000e-02], + [ 2.73700e+01, 1.03700e+00, 7.63000e-02, -2.93700e-02], + [-8.93400e-01, 2.49900e-01, 4.48900e-02, 1.03200e-02], + [-6.97300e-01, 1.17100e-01, -1.51700e-03, 1.92700e-02], + [-3.53300e-01, 7.24400e-02, -7.42600e-03, 3.32000e-03], + [-1.05300e-01, 2.53600e-02, -2.10000e-03, -1.82600e-03]]) +# Reaction index: Chemkin #1689; RMG #21054 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), NC3H7(175); C8H12O2(2871), C5H5O2(3323); + +# Reaction 1688 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.45800e+01, -6.97000e-01, -2.13600e-01, 2.16100e-02], + [ 2.72100e+01, 1.12200e+00, -1.05600e-02, -6.36300e-02], + [-4.37800e-01, 4.17400e-01, 3.82500e-02, 6.77600e-03], + [-5.01100e-01, 1.74700e-01, -1.37300e-02, 1.68400e-02], + [-2.62600e-01, 7.31600e-02, -1.42600e-02, 9.47700e-04], + [-8.18200e-02, 1.70500e-02, 3.66400e-03, -2.02000e-03]]) +# Reaction index: Chemkin #1690; RMG #22682 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), NC3H7(175); C8H12O2(3189), C5H5O2(3323); + +# Reaction 1689 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46400e+01, 2.74000e-01, -4.83600e-02, -2.75100e-03], + [ 1.42900e+01, 5.30400e-01, -6.37800e-02, 2.23300e-03], + [-3.38900e-01, 3.87200e-01, -4.32200e-02, -5.82700e-03], + [-4.01500e-01, 2.40800e-01, -7.23800e-03, -6.37700e-03], + [-2.05600e-01, 1.12900e-01, 1.30000e-02, -5.09200e-03], + [-4.79600e-02, 3.39900e-02, 1.71000e-02, -1.96000e-03]]) +# Reaction index: Chemkin #1691; RMG #22962 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), NC3H7(175); C8H12O2(3601), C5H5O2(3323); + +# Reaction 1690 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.96400e+01, 2.30600e-01, -4.53900e-02, -2.61600e-03], + [ 1.90600e+01, 4.58100e-01, -5.87200e-02, 3.47400e-03], + [-1.73200e-01, 3.42300e-01, -4.44500e-02, -4.44300e-03], + [-4.55300e-01, 2.26200e-01, -1.33800e-02, -5.34000e-03], + [-3.01100e-01, 1.18900e-01, 6.06900e-03, -4.89600e-03], + [-8.66000e-02, 4.65900e-02, 1.27600e-02, -2.63100e-03]]) +# Reaction index: Chemkin #1692; RMG #24426 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), NC3H7(175); C8H12O2(3525), C5H5O2(3323); + +# Reaction 1691 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.62000e+01, -1.40700e+00, -4.35500e-01, 1.10500e-02], + [ 2.76000e+01, 1.65300e+00, 1.36000e-01, -9.38300e-02], + [-5.15900e-01, 3.20500e-01, 8.34000e-02, 3.88400e-02], + [-3.54000e-01, 4.05800e-02, -3.65200e-02, 2.89700e-02], + [-1.87700e-01, 3.69900e-02, -2.74200e-02, -3.31700e-03], + [-1.17100e-01, 2.81600e-02, 8.23700e-03, -3.78500e-03]]) +# Reaction index: Chemkin #1693; RMG #25683 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), NC3H7(175); C8H12O2(4192), C5H5O2(3323); + +# Reaction 1692 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.96200e+01, -1.80800e+00, -4.98300e-01, 1.27900e-02], + [ 2.74500e+01, 1.47000e+00, 6.94800e-02, -7.60400e-02], + [-6.36100e-01, 2.36500e-01, 6.56300e-02, 1.56600e-02], + [-5.53300e-01, -6.40400e-03, -5.60700e-03, 2.59600e-02], + [-2.76200e-01, 4.79300e-02, -1.60600e-02, 2.16300e-03], + [-1.09100e-01, 7.52800e-02, 5.09600e-03, -6.23300e-03]]) +# Reaction index: Chemkin #1694; RMG #57224 +# PDep reaction: PDepNetwork #760 +# Flux pairs: C7H12O(3335), C5H5O2(3323); CO(108), NC3H7(175); + +# Reaction 1693 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.86300e+01, -1.59600e+00, -5.12400e-02, -9.37300e-04], + [ 2.94900e+01, 7.12300e-01, -7.87800e-02, -4.40500e-03], + [ 3.38000e-01, 4.78700e-01, -2.57500e-02, -8.63000e-03], + [-3.14300e-01, 2.26700e-01, 1.97600e-02, -8.81600e-03], + [-1.73000e-01, 5.36500e-02, 3.46400e-02, -3.85000e-03], + [-1.88100e-02, -1.71500e-02, 2.37200e-02, 1.93700e-03]]) +# Reaction index: Chemkin #1695; RMG #62582 +# PDep reaction: PDepNetwork #798 +# Flux pairs: C8H10O(1422), C5H5O2(3323); H2O(27), NC3H7(175); + +# Reaction 1694 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.53900e+01, -2.28200e+00, -2.67600e-01, -1.64800e-02], + [ 2.85600e+01, 1.17200e+00, 1.00400e-01, -1.26300e-02], + [ 2.25700e-02, 3.24000e-01, -8.11100e-03, 2.91800e-02], + [-5.23400e-01, 1.18600e-01, -2.68500e-02, -1.90300e-03], + [-2.72500e-01, 6.58300e-02, 1.07700e-02, -1.43800e-02], + [-6.00600e-02, 3.11100e-02, 2.74200e-02, -2.91800e-03]]) +# Reaction index: Chemkin #1696; RMG #82174 +# Template reaction: R_Addition_MultipleBond +# Flux pairs: C5H5O2(3323), C5H6O3(8642); OH_rad(18), C5H6O3(8642); +# Estimated using template [Od_CO-CdH;YJ] for rate rule [Od_CO-CdH;OJ_pri] +# Euclidian distance = 2.0 +# family: R_Addition_MultipleBond +# Ea raised from 46.9 to 52.4 kJ/mol to match endothermicity of reaction. + +# Reaction 1695 +reaction('OH_rad(18) + C5H5O2(3323) <=> C5H6O3(8642)', [3.730000e+05, 2.53, 12.533]) +# Reaction index: Chemkin #1697; RMG #82446 +# PDep reaction: PDepNetwork #1019 +# Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1347); + +# Reaction 1696 +chebyshev_reaction('C5H5O2(3323) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.67800e+01, 1.99600e+00, -2.61300e-03, -1.34400e-03], + [ 3.49100e+01, -7.41000e-04, -5.24900e-04, -3.02800e-04], + [-6.69900e-01, 4.29300e-03, 2.83400e-03, 1.43300e-03], + [-1.89700e-01, 8.24200e-04, 5.81000e-04, 3.32100e-04], + [-1.12500e-01, -1.03700e-03, -6.62500e-04, -3.10800e-04], + [-1.00500e-01, 1.59800e-04, 9.87800e-05, 4.35300e-05]]) +# Reaction index: Chemkin #1698; RMG #78710 +# PDep reaction: PDepNetwork #958 +# Flux pairs: C6H8(6849), C6H8(14272); + +# Reaction 1697 +chebyshev_reaction('C6H8(6849) (+ M) <=> C6H8(14272) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.15500e+00, 2.17800e+00, -3.52800e-01, -5.40200e-02], + [-1.31200e-01, 4.80300e-01, 1.18200e-01, -2.41000e-03], + [-7.68200e-02, -4.54100e-02, 3.53000e-02, 3.16500e-02], + [-8.54000e-02, 4.67700e-02, -4.29800e-02, 1.79100e-02], + [-1.43100e-01, 1.36400e-01, -3.73900e-02, -6.71700e-03], + [-1.19900e-01, 9.74800e-02, 2.50300e-03, -1.87700e-02]]) +# Reaction index: Chemkin #1699; RMG #82618 +# PDep reaction: PDepNetwork #1022 +# Flux pairs: C6H8(14272), cC6H8-13(1049); + +# Reaction 1698 +chebyshev_reaction('C6H8(14272) (+ M) <=> cC6H8-13(1049) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.39000e+00, 5.66000e-01, -4.07800e-01, -5.89900e-02], + [ 2.80500e+00, 1.11700e+00, 4.61200e-02, -1.60500e-02], + [-3.91100e-01, 2.81500e-01, 3.80700e-02, 1.52400e-02], + [-2.15200e-01, 9.40200e-02, 4.52400e-03, 9.97100e-03], + [-1.35400e-01, 5.96800e-02, -6.67300e-04, 1.08800e-03], + [-7.70800e-02, 3.43400e-02, 2.04300e-03, -1.69100e-03]]) +# Reaction index: Chemkin #1700; RMG #82212 +# Template reaction: intra_H_migration +# Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14491); +# Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_2;C_rad_out_2H;Cd_H_out_singleNd] +# Euclidian distance = 1.4142135623730951 +# family: intra_H_migration + +# Reaction 1699 +reaction('C5H6O3(8642) <=> OH_rad(18) + C5H5O2(14491)', [2.190000e+05, 1.761, 38.275]) +# Reaction index: Chemkin #1701; RMG #82476 +# PDep reaction: PDepNetwork #1019 +# Flux pairs: C5H5O2(3323), C5H5O2(14491); + +# Reaction 1700 +chebyshev_reaction('C5H5O2(3323) (+ M) <=> C5H5O2(14491) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.63200e+00, 5.71100e-01, -3.00800e-01, -5.89800e-02], + [ 3.39600e+00, 1.07700e+00, -1.41100e-01, -2.57400e-02], + [-5.88100e-01, 4.36400e-01, 2.75200e-02, -1.11000e-02], + [-3.09300e-01, 1.34300e-01, 3.45600e-02, 7.10700e-03], + [-1.54500e-01, 5.54200e-02, 9.75800e-03, 5.12300e-03], + [-7.23500e-02, 2.80800e-02, 2.93900e-03, -5.35400e-04]]) +# Reaction index: Chemkin #1702; RMG #83005 +# PDep reaction: PDepNetwork #1023 +# Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1347); + +# Reaction 1701 +chebyshev_reaction('C5H5O2(14491) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.47100e+01, 1.98900e+00, -7.88400e-03, -4.39800e-03], + [ 4.65600e+01, 1.69900e-03, 1.17600e-03, 6.54200e-04], + [-1.03600e+00, 2.37800e-03, 1.65100e-03, 9.23600e-04], + [-1.62800e-01, 4.77900e-04, 3.30000e-04, 1.82600e-04], + [-2.62200e-02, 1.09600e-04, 7.48000e-05, 4.04000e-05], + [-2.87900e-02, 3.77000e-04, 2.61200e-04, 1.45500e-04]]) +# Reaction index: Chemkin #1703; RMG #78731 +# PDep reaction: PDepNetwork #958 +# Flux pairs: C6H8(6849), C6H8(1196); + +# Reaction 1702 +chebyshev_reaction('C6H8(6849) (+ M) <=> C6H8(1196) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.22100e+00, 1.15900e+00, -2.45200e-01, -4.53300e-02], + [ 1.02200e+00, -2.66400e-01, -9.49800e-03, 4.23400e-02], + [ 5.52600e-01, 1.17900e-01, -1.29900e-01, 2.71700e-02], + [ 4.90900e-02, 3.47800e-01, -8.62600e-02, -1.66400e-02], + [-1.34600e-01, 2.21800e-01, 2.00700e-02, -3.38400e-02], + [-9.98400e-02, 1.14300e-02, 5.86200e-02, -9.29700e-03]]) +# Reaction index: Chemkin #1704; RMG #83068 +# PDep reaction: PDepNetwork #1027 +# Flux pairs: C6H8(1196), cC6H8-13(1049); + +# Reaction 1703 +chebyshev_reaction('C6H8(1196) (+ M) <=> cC6H8-13(1049) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.07200e+00, -9.94000e-02, -2.21200e-01, -2.09400e-02], + [ 8.44000e+00, 8.04100e-01, 7.57700e-02, 6.73700e-02], + [ 6.36900e-02, 3.82000e-01, -2.03300e-02, 2.45700e-02], + [-4.13100e-02, 1.15900e-01, -4.59300e-02, -1.14700e-02], + [-7.89200e-02, -6.13800e-03, -2.81600e-02, -1.63500e-02], + [-4.72600e-02, -1.69700e-02, 2.14800e-04, -6.47400e-03]]) +# Reaction index: Chemkin #1705; RMG #82591 +# PDep reaction: PDepNetwork #1022 +# Flux pairs: C6H8(14272), C6H8(1196); + +# Reaction 1704 +chebyshev_reaction('C6H8(14272) (+ M) <=> C6H8(1196) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.04500e+00, 3.37600e-01, -3.52400e-01, -2.31400e-02], + [ 4.21800e+00, 7.57500e-01, 1.11900e-01, 4.27500e-02], + [ 5.33400e-01, 1.29500e-01, 1.67500e-02, 4.10200e-02], + [ 1.64500e-01, 1.09100e-01, -6.38400e-02, 5.55900e-04], + [-1.07900e-01, 1.21600e-01, -4.67700e-02, -2.57800e-02], + [-1.64500e-01, 5.77500e-02, 7.16600e-03, -2.24700e-02]]) +# Reaction index: Chemkin #1706; RMG #83397 +# PDep reaction: PDepNetwork #956 +# Flux pairs: C6H8O(1955), C6H8O(6376); O2(16), O2(16); + +# Reaction 1705 +chebyshev_reaction('O2(16) + C6H8O(1955) (+ M) <=> O2(16) + C6H8O(6376) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.05800e+01, -2.63400e-06, -1.83800e-06, -1.03700e-06], + [ 2.96800e+01, 1.75800e-06, 1.22600e-06, 6.92300e-07], + [ 1.47100e-01, -4.74600e-08, -3.31200e-08, -1.87000e-08], + [ 4.09300e-02, 6.09600e-09, 4.25300e-09, 2.40100e-09], + [ 1.59900e-02, 5.38700e-09, 3.75900e-09, 2.12200e-09], + [ 6.35700e-03, 1.00400e-09, 7.00400e-10, 3.95400e-10]]) +# Reaction index: Chemkin #1707; RMG #83398 +# PDep reaction: PDepNetwork #956 +# Flux pairs: C6H8O(1955), C6H8O(8620); O2(16), O2(16); + +# Reaction 1706 +chebyshev_reaction('O2(16) + C6H8O(1955) (+ M) <=> O2(16) + C6H8O(8620) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.65000e+01, -2.63400e-06, -1.83800e-06, -1.03700e-06], + [ 3.25600e+01, 1.75800e-06, 1.22600e-06, 6.92300e-07], + [ 4.95400e-01, -4.74800e-08, -3.31300e-08, -1.87000e-08], + [ 8.14400e-02, 6.09700e-09, 4.25400e-09, 2.40200e-09], + [ 1.74000e-02, 5.38900e-09, 3.76000e-09, 2.12300e-09], + [ 6.26700e-03, 1.00400e-09, 7.00800e-10, 3.95600e-10]]) +# Reaction index: Chemkin #1708; RMG #83399 +# PDep reaction: PDepNetwork #956 +# Flux pairs: C6H8O(1955), C6H8O(8883); O2(16), O2(16); + +# Reaction 1707 +chebyshev_reaction('O2(16) + C6H8O(1955) (+ M) <=> O2(16) + C6H8O(8883) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.65000e+01, -2.63400e-06, -1.83800e-06, -1.03700e-06], + [ 3.25600e+01, 1.75800e-06, 1.22600e-06, 6.92300e-07], + [ 4.95400e-01, -4.74800e-08, -3.31300e-08, -1.87000e-08], + [ 8.14400e-02, 6.09700e-09, 4.25400e-09, 2.40200e-09], + [ 1.74000e-02, 5.38900e-09, 3.76000e-09, 2.12300e-09], + [ 6.26700e-03, 1.00400e-09, 7.00800e-10, 3.95600e-10]]) +# Reaction index: Chemkin #1709; RMG #82201 +# Template reaction: intra_H_migration +# Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14481); +# Estimated using template [R4H_RSR;C_rad_out_2H;XH_out] for rate rule [R4H_SSD;C_rad_out_2H;XH_out] +# Euclidian distance = 2.0 +# family: intra_H_migration + +# Reaction 1708 +reaction('C5H6O3(8642) <=> OH_rad(18) + C5H5O2(14481)', [2.891687e+03, 2.435, 21.873]) +# Reaction index: Chemkin #1710; RMG #83902 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), C5H5O2(3323); + +# Reaction 1709 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.43000e+00, 2.41200e+00, -2.26600e-01, -6.25500e-02], + [ 3.04700e+00, 8.42200e-01, -4.30600e-02, -1.67300e-02], + [-4.37900e-01, 3.09600e-01, 6.67000e-02, 2.87600e-03], + [-2.49100e-01, 9.10500e-02, 3.90300e-02, 1.57900e-02], + [-1.34800e-01, 4.85400e-02, 6.92600e-03, 7.09000e-03], + [-6.80300e-02, 2.36600e-02, 4.33000e-03, -1.27200e-03]]) +# Reaction index: Chemkin #1711; RMG #83885 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), C5H5O2(14491); + +# Reaction 1710 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> C5H5O2(14491) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.57400e+00, 1.94300e+00, -1.52000e-01, -5.46400e-02], + [-8.57000e-01, 2.47700e-01, -5.25900e-02, 6.34700e-05], + [-4.55600e-01, 2.15400e-01, -1.43100e-02, 4.80000e-03], + [-2.61100e-01, 1.38000e-01, 5.69100e-03, 3.92900e-03], + [-1.35400e-01, 6.17900e-02, 1.05100e-02, 1.96700e-03], + [-5.54800e-02, 1.50700e-02, 7.70600e-03, 9.95100e-04]]) +# Reaction index: Chemkin #1712; RMG #83975 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1347); + +# Reaction 1711 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.68000e+01, 1.98800e+00, -8.14600e-03, -4.55100e-03], + [ 3.42100e+01, 2.38100e-03, 1.64700e-03, 9.13600e-04], + [-8.84800e-01, 2.93700e-03, 2.03800e-03, 1.13900e-03], + [-2.22900e-01, 1.01200e-03, 7.01700e-04, 3.91200e-04], + [-5.78900e-02, 2.48900e-04, 1.72100e-04, 9.54400e-05], + [-5.38000e-02, 3.41100e-04, 2.36800e-04, 1.32300e-04]]) +# Reaction index: Chemkin #1713; RMG #84067 +# PDep reaction: PDepNetwork #974 +# Flux pairs: C5H6O3(1630), C5H5O3(1619); O2(16), hydroperoxyl(17); + +# Reaction 1712 +chebyshev_reaction('O2(16) + C5H6O3(1630) (+ M) <=> hydroperoxyl(17) + C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.65100e+00, -2.47400e-06, -1.72600e-06, -9.74500e-07], + [ 1.52000e+01, -1.09100e-07, -7.61000e-08, -4.29600e-08], + [ 7.94500e-02, -5.13900e-07, -3.58600e-07, -2.02400e-07], + [ 3.43700e-02, -2.52600e-07, -1.76200e-07, -9.94900e-08], + [ 2.14500e-02, -1.56400e-07, -1.09100e-07, -6.16200e-08], + [ 9.21800e-03, -8.80200e-08, -6.14200e-08, -3.46700e-08]]) +# Reaction index: Chemkin #1714; RMG #84136 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R + +# Reaction 1713 +reaction('C6H7O(1786) + PB8(20) <=> C6H8O(1955) + 2BF(1)', [5.258140e+13, -0.55, 0.584]) +# Reaction index: Chemkin #1715; RMG #84137 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C6H7O(1777), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + +# Reaction 1714 +reaction('C6H7O(1777) + PB8(20) <=> C6H8O(1955) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1716; RMG #84141 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1715 +reaction('C6H7O(1786) + PB9(21) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1717; RMG #84142 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C6H7O(1777), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1716 +reaction('C6H7O(1777) + PB9(21) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1718; RMG #84146 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1717 +reaction('C6H7O(1786) + PB10(22) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1719; RMG #84147 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C6H7O(1777), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1718 +reaction('C6H7O(1777) + PB10(22) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) +# Reaction index: Chemkin #1720; RMG #84151 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1719 +reaction('C6H7O(1786) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1721; RMG #84152 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1777), C6H8O(1955); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1720 +reaction('C6H7O(1777) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1722; RMG #84160 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), H2O2(28); C6H8O(1809), C6H7O(1786); +# Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1721 +reaction('hydroperoxyl(17) + C6H8O(1809) <=> H2O2(28) + C6H7O(1786)', [2.743822e-03, 4.451, 7.588]) +# Reaction index: Chemkin #1723; RMG #84161 +# Template reaction: H_Abstraction +# Flux pairs: H2O2(28), hydroperoxyl(17); C6H7O(1325), C6H8O(1809); +# Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1722 +reaction('H2O2(28) + C6H7O(1325) <=> hydroperoxyl(17) + C6H8O(1809)', [1.773899e+00, 3.328, 1.143]) +# Reaction index: Chemkin #1724; RMG #84197 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H8O(1809); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1723 +reaction('NC3H7(175) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809)', [2.105300e+14, -0.55, 0.107]) +# Reaction index: Chemkin #1725; RMG #84198 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1724 +reaction('NC3H7(175) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809)', [2.900000e+12, 0.0, 0.0]) +# Reaction index: Chemkin #1726; RMG #84202 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H8O(1809); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 1725 +reaction('IC3H7(176) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1727; RMG #84203 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 1726 +reaction('IC3H7(176) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809)', [3.000000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1728; RMG #72004 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), C8H11O(13262); + +# Reaction 1727 +chebyshev_reaction('C8H11O(7414) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.32100e-01, -1.06800e+00, -2.30000e-01, 2.05400e-02], + [ 7.72200e+00, 1.46000e+00, -2.85900e-01, -7.45600e-03], + [-3.06800e-01, 8.00400e-01, -6.22100e-02, -3.78300e-02], + [-2.84300e-01, 3.55600e-01, 2.72700e-02, -2.23600e-02], + [-1.23100e-01, 1.55800e-01, 2.80000e-02, -3.13000e-03], + [-7.83900e-02, 7.42000e-02, 1.45600e-02, 2.07500e-03]]) +# Reaction index: Chemkin #1729; RMG #72110 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), C8H11O(13262); + +# Reaction 1728 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62800e+01, -2.38900e+00, -1.64800e+00, -7.30100e-02], + [ 1.72000e+01, 3.13700e+00, 4.20600e-01, -1.22100e-01], + [-6.94200e-01, 6.83800e-01, 2.35300e-01, 4.95900e-03], + [-2.94800e-01, 4.13300e-01, 7.38400e-02, -5.37400e-03], + [-1.42800e-01, 1.90300e-01, 3.30200e-02, -5.17700e-03], + [-1.44700e-01, 1.34700e-02, 2.39500e-02, 3.68200e-03]]) +# Reaction index: Chemkin #1730; RMG #72143 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), C8H11O(13262); + +# Reaction 1729 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.73200e+01, -2.41300e+00, -1.54400e+00, -7.46700e-02], + [ 1.68100e+01, 3.22600e+00, 4.13700e-01, -1.14300e-01], + [-6.38700e-01, 6.03400e-01, 1.98000e-01, 1.47300e-02], + [-2.36300e-01, 3.92600e-01, 6.67700e-02, -1.84000e-04], + [-1.84600e-01, 2.35400e-01, 3.54300e-02, -5.18700e-03], + [-1.84600e-01, 4.70300e-02, 2.28200e-02, 5.26000e-04]]) +# Reaction index: Chemkin #1731; RMG #72176 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), C8H11O(13262); + +# Reaction 1730 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.55100e+01, -3.20400e+00, -1.21900e+00, -2.80300e-04], + [ 1.64500e+01, 3.12200e+00, 1.83600e-01, -1.07200e-01], + [-7.63600e-01, 7.49800e-01, 1.38700e-01, 6.06700e-03], + [-2.80800e-01, 4.15300e-01, 3.52400e-02, 6.86700e-03], + [-1.51800e-01, 2.37900e-01, 1.78300e-02, -1.04000e-02], + [-1.54600e-01, 5.88300e-02, 2.10700e-02, -6.58800e-03]]) +# Reaction index: Chemkin #1732; RMG #72209 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), C8H11O(13262); + +# Reaction 1731 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.13200e+01, -3.31300e+00, -1.39000e+00, -5.29200e-02], + [ 2.15900e+01, 3.46800e+00, 2.47600e-01, -1.06100e-01], + [-6.93800e-01, 7.07300e-01, 2.03800e-01, 7.54900e-03], + [-1.58300e-01, 3.09600e-01, 8.06000e-02, 2.21100e-03], + [-8.39000e-02, 1.72100e-01, 2.11400e-02, -9.73100e-04], + [-1.55200e-01, 5.22500e-02, 6.15500e-03, 2.54900e-03]]) +# Reaction index: Chemkin #1733; RMG #72242 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), C8H11O(13262); + +# Reaction 1732 +chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.45700e+00, -1.47400e+00, -1.45900e+00, -1.09700e-01], + [ 1.13300e+01, 2.97500e+00, 3.79500e-01, -1.10800e-01], + [-7.27700e-01, 5.55000e-01, 2.29900e-01, 1.84900e-02], + [-2.36600e-01, 3.23400e-01, 7.57700e-02, 1.75900e-03], + [-7.17900e-02, 1.77900e-01, 3.37800e-02, -7.13700e-03], + [-1.23500e-01, 2.75700e-02, 2.46000e-02, 1.64400e-03]]) +# Reaction index: Chemkin #1734; RMG #72275 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), C8H11O(13262); + +# Reaction 1733 +chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.56900e+00, -1.36300e+00, -1.57700e+00, -1.31600e-01], + [ 9.75600e+00, 2.78000e+00, 4.64200e-01, -1.03700e-01], + [-4.09800e-01, 4.33900e-01, 1.66700e-01, 1.19700e-02], + [-1.63500e-01, 3.27500e-01, 8.12400e-02, 2.52600e-03], + [-1.97300e-01, 2.02400e-01, 5.16500e-02, -2.59800e-03], + [-1.92200e-01, 4.13400e-02, 2.68500e-02, 1.06500e-03]]) +# Reaction index: Chemkin #1735; RMG #72308 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), C8H11O(13262); + +# Reaction 1734 +chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.40400e+00, -2.33100e+00, -1.43400e+00, -1.44100e-02], + [ 9.77500e+00, 2.95000e+00, 2.52900e-01, -1.41200e-01], + [-6.45200e-01, 6.91800e-01, 1.92400e-01, -1.32500e-02], + [-2.84500e-01, 3.93100e-01, 6.19900e-02, -5.14200e-03], + [-1.99500e-01, 2.07000e-01, 2.81400e-02, -6.03900e-03], + [-1.77700e-01, 3.80400e-02, 2.34400e-02, 1.70100e-03]]) +# Reaction index: Chemkin #1736; RMG #72341 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), C8H11O(13262); + +# Reaction 1735 +chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.64100e+01, -3.50400e+00, -1.31500e+00, 5.40700e-03], + [ 1.72100e+01, 3.25000e+00, 2.24700e-01, -1.21200e-01], + [-5.98500e-01, 7.75500e-01, 1.47500e-01, 4.09400e-03], + [-2.56400e-01, 4.35100e-01, 3.72500e-02, 2.99000e-03], + [-1.92100e-01, 2.40900e-01, 2.07800e-02, -7.92300e-03], + [-1.89000e-01, 5.68900e-02, 2.26900e-02, -3.76500e-03]]) +# Reaction index: Chemkin #1737; RMG #72374 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), C8H11O(13262); + +# Reaction 1736 +chebyshev_reaction('C8H11O(1433) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.52100e+01, -3.69500e+00, -1.46400e+00, -5.49200e-02], + [ 1.59500e+01, 3.35500e+00, 2.65200e-01, -1.08500e-01], + [-7.72200e-01, 8.25700e-01, 1.72400e-01, 1.07200e-02], + [-2.29300e-01, 4.69000e-01, 5.55900e-02, 6.60500e-03], + [-1.28800e-01, 2.35800e-01, 2.11800e-02, -7.56000e-03], + [-1.62100e-01, 4.13000e-02, 1.75600e-02, -4.19900e-03]]) +# Reaction index: Chemkin #1738; RMG #72407 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C3H6(177), C8H11O(13262); C5H5O(1326), C8H11O(13262); + +# Reaction 1737 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.62800e+01, -3.84000e+00, -1.44300e+00, -8.77400e-02], + [ 1.49700e+01, 3.32400e+00, 4.44800e-01, -9.94900e-02], + [-5.35700e-01, 5.51000e-01, 1.89800e-01, 6.15800e-03], + [-1.06100e-01, 3.47700e-01, 7.31200e-02, -5.00700e-05], + [-6.35000e-02, 1.94700e-01, 3.81300e-02, -2.43500e-03], + [-1.27100e-01, 2.18200e-02, 2.02700e-02, 1.42300e-03]]) +# Reaction index: Chemkin #1739; RMG #72440 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), C8H11O(13262); + +# Reaction 1738 +chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.58300e+00, -1.83400e+00, -1.24800e+00, -1.78700e-03], + [ 4.34900e+00, 2.98900e+00, 1.66700e-01, -1.54100e-01], + [-5.46600e-01, 6.59500e-01, 1.80300e-01, -1.15500e-02], + [-1.96700e-01, 3.35000e-01, 6.83300e-02, -5.06400e-03], + [-1.38800e-01, 1.70400e-01, 3.61400e-02, -5.15300e-03], + [-1.29000e-01, 3.14300e-02, 2.68500e-02, 1.00400e-03]]) +# Reaction index: Chemkin #1740; RMG #72473 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), C8H11O(13262); + +# Reaction 1739 +chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.05100e+00, -1.55700e+00, -1.18500e+00, -1.67300e-02], + [ 3.39100e+00, 3.04700e+00, 2.26500e-01, -1.39600e-01], + [-6.87300e-01, 6.53200e-01, 2.02100e-01, 2.58500e-03], + [-1.91500e-01, 3.22500e-01, 7.27700e-02, 2.00100e-03], + [-8.95800e-02, 1.66700e-01, 3.19200e-02, -4.21600e-03], + [-1.15800e-01, 3.35400e-02, 2.18200e-02, -7.83000e-04]]) +# Reaction index: Chemkin #1741; RMG #72506 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), C8H11O(13262); + +# Reaction 1740 +chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.30700e+00, -1.29300e+00, -1.09600e+00, 2.89500e-02], + [ 3.59100e+00, 2.61500e+00, 9.04400e-02, -1.58900e-01], + [-4.48100e-01, 6.86700e-01, 1.73700e-01, -2.08700e-02], + [-2.03800e-01, 3.14700e-01, 7.01800e-02, -4.76900e-03], + [-1.35000e-01, 1.61200e-01, 3.62600e-02, -4.39300e-03], + [-1.16000e-01, 4.04500e-02, 2.98900e-02, 1.18800e-03]]) +# Reaction index: Chemkin #1742; RMG #72539 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), C8H11O(13262); + +# Reaction 1741 +chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.29100e+00, -1.37800e+00, -6.89000e-01, 6.62700e-02], + [ 2.51600e+00, 2.55700e+00, -2.33100e-01, -1.31000e-01], + [-5.27600e-01, 7.84400e-01, 1.35700e-01, -5.79200e-02], + [-2.23900e-01, 2.64900e-01, 8.02300e-02, 9.79600e-04], + [-7.18600e-02, 1.30100e-01, 2.72400e-02, 3.40700e-03], + [-7.04400e-02, 5.30600e-02, 1.72500e-02, 7.87100e-05]]) +# Reaction index: Chemkin #1743; RMG #86167 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), C8H11O(8514); + +# Reaction 1742 +chebyshev_reaction('C8H11O(13262) (+ M) <=> C8H11O(8514) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.53500e+00, 4.75300e-01, -1.13400e-01, 4.85000e-03], + [ 6.89500e+00, 8.16000e-01, -1.74400e-01, -1.09000e-03], + [-4.42400e-01, 5.28800e-01, -7.42200e-02, -1.54000e-02], + [-2.79400e-01, 2.71400e-01, -3.83900e-03, -1.64000e-02], + [-1.60500e-01, 1.24600e-01, 1.63900e-02, -7.70000e-03], + [-9.53400e-02, 6.25900e-02, 1.13100e-02, -5.06400e-04]]) +# Reaction index: Chemkin #1744; RMG #86279 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(7420); + +# Reaction 1743 +chebyshev_reaction('C8H11O(13262) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.58600e+01, -1.37200e+00, -9.97500e-01, -1.03700e-02], + [ 2.21200e+01, 2.23100e+00, 3.44200e-01, -1.75100e-01], + [-3.09600e-01, 3.65800e-01, 2.31500e-01, 3.38800e-02], + [-1.64200e-01, 8.75100e-02, 6.06300e-02, 2.80500e-02], + [-7.40900e-02, 1.12100e-01, 2.23300e-02, -1.59900e-03], + [-8.38600e-02, 4.94000e-02, 1.96100e-02, 9.26400e-04]]) +# Reaction index: Chemkin #1745; RMG #86280 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1374); + +# Reaction 1744 +chebyshev_reaction('C8H11O(13262) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.66900e+01, -3.58300e+00, -1.51800e+00, -1.06700e-01], + [ 2.46100e+01, 3.63600e+00, 4.52000e-01, -1.63800e-01], + [-1.00100e-01, 5.03400e-01, 2.83900e-01, 2.15900e-02], + [-8.95700e-02, 2.21400e-01, 1.10100e-01, 1.89900e-02], + [-7.83300e-02, 1.46700e-01, 4.07000e-02, 1.47400e-03], + [-1.44100e-01, 4.11200e-04, 1.78000e-02, 6.21900e-03]]) +# Reaction index: Chemkin #1746; RMG #86281 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), C2H4(103); C8H11O(13262), C6H7O(1325); + +# Reaction 1745 +chebyshev_reaction('C8H11O(13262) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.61000e+01, -3.72500e+00, -1.63800e+00, -1.13600e-01], + [ 2.49900e+01, 3.56600e+00, 5.36200e-01, -1.57900e-01], + [-2.43400e-01, 5.76700e-01, 2.95400e-01, 2.84000e-02], + [-1.17900e-01, 2.48700e-01, 8.69000e-02, 1.11400e-02], + [-7.58800e-02, 1.41600e-01, 3.65900e-02, -2.52800e-03], + [-1.39900e-01, 1.20000e-03, 2.20200e-02, 6.53300e-03]]) +# Reaction index: Chemkin #1747; RMG #86282 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1397); + +# Reaction 1746 +chebyshev_reaction('C8H11O(13262) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.55100e+01, -4.54500e+00, -1.22000e+00, -9.69300e-03], + [ 2.37700e+01, 3.76900e+00, 2.49500e-01, -1.56300e-01], + [-3.95800e-01, 7.32600e-01, 1.72400e-01, 1.03700e-02], + [-1.35500e-01, 2.80600e-01, 3.87100e-02, 1.14100e-02], + [-8.17600e-02, 1.92700e-01, 2.83000e-02, -1.41200e-02], + [-1.48200e-01, 3.98900e-02, 3.23800e-02, -6.35400e-03]]) +# Reaction index: Chemkin #1748; RMG #86284 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1422); + +# Reaction 1747 +chebyshev_reaction('C8H11O(13262) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57200e+01, -4.47500e+00, -1.32800e+00, -4.47300e-02], + [ 2.44600e+01, 4.03400e+00, 2.69500e-01, -1.80000e-01], + [-4.86400e-01, 7.10500e-01, 2.62800e-01, 2.41600e-02], + [-2.76400e-01, 1.55900e-01, 8.11300e-02, 2.00300e-02], + [-9.44600e-02, 1.10800e-01, 1.77700e-02, -3.84100e-03], + [-1.03800e-01, 3.22600e-02, 1.07700e-02, -2.38800e-04]]) +# Reaction index: Chemkin #1749; RMG #86285 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(1423); + +# Reaction 1748 +chebyshev_reaction('C8H11O(13262) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.40500e+01, -4.71300e+00, -1.22600e+00, 1.47400e-03], + [ 2.38200e+01, 3.74300e+00, 2.29700e-01, -1.62600e-01], + [-3.67500e-01, 7.60100e-01, 1.71500e-01, 8.38500e-03], + [-1.25700e-01, 2.96300e-01, 3.79100e-02, 1.24900e-02], + [-7.92900e-02, 2.01100e-01, 2.53600e-02, -1.41200e-02], + [-1.48100e-01, 4.56400e-02, 3.10900e-02, -6.86000e-03]]) +# Reaction index: Chemkin #1750; RMG #113870 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C2H5(127), C8H11O(13262); C6H6O(1445), C8H11O(13262); + +# Reaction 1749 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(13262) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.08500e+01, -4.75700e+00, -1.37100e+00, -7.26300e-02], + [ 1.22400e+01, 3.81100e+00, 3.33800e-01, -1.15200e-01], + [-3.86400e-01, 6.69500e-01, 1.81000e-01, 1.52300e-02], + [-2.01700e-01, 2.50600e-01, 6.32600e-02, 8.63500e-03], + [-1.23900e-01, 1.42500e-01, 2.55300e-02, -2.37500e-03], + [-1.22500e-01, 3.94500e-02, 1.02500e-02, -2.30300e-04]]) +# Reaction index: Chemkin #1751; RMG #87344 +# PDep reaction: PDepNetwork #1141 +# Flux pairs: C5H5O2(14491), C5H5O2(3323); CO(108), CO(108); + +# Reaction 1750 +chebyshev_reaction('CO(108) + C5H5O2(14491) (+ M) <=> CO(108) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.87800e+01, -5.20600e-02, -3.25000e-02, -1.49500e-02], + [ 5.66200e+01, 3.78100e-02, 2.06900e-02, 6.75200e-03], + [ 4.45500e-01, -1.62600e-02, -8.45600e-03, -2.33900e-03], + [ 8.87300e-02, 3.43000e-03, 1.59100e-03, 2.52000e-04], + [ 1.76400e-02, 4.96300e-04, 3.50500e-04, 1.99100e-04], + [ 3.43600e-04, 8.10500e-04, 6.24100e-04, 3.78200e-04]]) +# Reaction index: Chemkin #1752; RMG #87862 +# PDep reaction: PDepNetwork #1147 +# Flux pairs: C4H5(3388), C4H5-N(188); + +# Reaction 1751 +chebyshev_reaction('C4H5(3388) (+ M) <=> C4H5-N(188) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.40400e+00, 1.46100e+00, -2.45300e-01, -2.86400e-02], + [ 1.44300e-02, 6.23300e-01, 1.33400e-01, -2.55200e-02], + [-6.64600e-02, 4.13800e-02, 7.38500e-02, 2.37000e-02], + [-4.65800e-03, -5.99200e-02, 1.98500e-02, 1.27200e-02], + [ 6.61200e-03, -3.83100e-02, -3.56700e-03, 4.87200e-03], + [-5.50500e-03, 1.28800e-03, -1.23400e-02, 2.33200e-03]]) +# Reaction index: Chemkin #1753; RMG #87861 +# PDep reaction: PDepNetwork #1147 +# Flux pairs: C4H5(3388), C4H5(3408); + +# Reaction 1752 +chebyshev_reaction('C4H5(3388) (+ M) <=> C4H5(3408) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.08300e+00, 1.47200e+00, 2.44400e-01, 6.63500e-02], + [ 4.59300e+00, 1.65000e+00, -2.52300e-02, -1.59600e-01], + [-4.17600e-01, -3.65700e-01, -3.60900e-02, 1.23000e-01], + [-1.53900e-01, -8.92200e-02, 4.98600e-02, 1.79200e-02], + [-4.60700e-02, 1.42900e-02, -1.14500e-02, -1.29700e-02], + [-3.41600e-02, 2.55600e-02, -1.16300e-02, -1.17300e-03]]) +# Reaction index: Chemkin #1754; RMG #87858 +# PDep reaction: PDepNetwork #1147 +# Flux pairs: C4H5(3388), c-C4H5(852); + +# Reaction 1753 +chebyshev_reaction('C4H5(3388) (+ M) <=> c-C4H5(852) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.11000e+00, 1.78200e-01, -3.42200e-01, -3.43900e-02], + [ 1.88400e+00, 1.22600e+00, 7.64000e-02, -1.62400e-02], + [-2.98900e-01, 3.39700e-01, 7.50500e-02, 4.39000e-03], + [-2.44500e-01, 2.94500e-02, 3.64400e-02, 4.78500e-03], + [-1.13400e-01, -2.38100e-02, 5.30300e-03, 3.53800e-03], + [-3.02500e-02, -1.09300e-02, -5.26700e-03, 1.30400e-03]]) +# Reaction index: Chemkin #1755; RMG #87986 +# PDep reaction: PDepNetwork #1148 +# Flux pairs: C6H6O(2697), C6H6O(1445); + +# Reaction 1754 +chebyshev_reaction('C6H6O(2697) (+ M) <=> C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.47700e+00, 2.65200e+00, -6.12700e-02, 4.26400e-03], + [-2.19600e+00, 8.95200e-01, -2.53700e-02, -8.56400e-03], + [-1.12100e+00, 3.15800e-01, 3.88400e-02, -4.58100e-03], + [-4.62500e-01, 2.75100e-02, 2.13100e-02, 3.50800e-03], + [-1.34100e-01, -2.97900e-02, -1.23500e-03, 1.91600e-03], + [-1.38700e-02, -1.66300e-02, -4.38000e-03, -7.11000e-04]]) +# Reaction index: Chemkin #1756; RMG #17368 +# PDep reaction: PDepNetwork #200 +# Flux pairs: C6H6O(1445), C6H6O(2697); O2(16), O2(16); + +# Reaction 1755 +chebyshev_reaction('O2(16) + C6H6O(1445) (+ M) <=> O2(16) + C6H6O(2697) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.10700e+01, -3.51900e-06, -2.45600e-06, -1.38600e-06], + [ 3.80500e+01, 2.17200e-06, 1.51600e-06, 8.55600e-07], + [ 1.03100e-01, 3.99800e-08, 2.79000e-08, 1.57500e-08], + [-7.28800e-04, -4.76200e-09, -3.32300e-09, -1.87600e-09], + [-1.14000e-02, 7.71500e-09, 5.38300e-09, 3.03900e-09], + [-4.60300e-03, 1.71300e-09, 1.19500e-09, 6.74800e-10]]) +# Reaction index: Chemkin #1757; RMG #43419 +# PDep reaction: PDepNetwork #313 +# Flux pairs: C6H6O(1445), C6H6O(2697); hydroperoxyl(17), hydroperoxyl(17); + +# Reaction 1756 +chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> hydroperoxyl(17) + C6H6O(2697) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.44600e+01, -2.09500e-05, -1.46200e-05, -8.25200e-06], + [ 2.68200e+01, -2.84200e-05, -1.98300e-05, -1.11900e-05], + [ 2.97100e-01, -1.53300e-05, -1.06900e-05, -6.03700e-06], + [ 3.94000e-02, -8.01500e-06, -5.59200e-06, -3.15700e-06], + [-1.55100e-02, -3.35600e-06, -2.34200e-06, -1.32200e-06], + [-2.04100e-02, -1.11300e-06, -7.76700e-07, -4.38300e-07]]) +# Reaction index: Chemkin #1758; RMG #43704 +# PDep reaction: PDepNetwork #427 +# Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(2697); + +# Reaction 1757 +chebyshev_reaction('C6H7O(1777) (+ M) <=> H_rad(19) + C6H6O(2697) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.29200e+01, 8.05600e-01, -4.58900e-01, -4.79700e-02], + [ 2.64200e+01, 6.94900e-01, 2.08500e-01, -2.67600e-02], + [-9.80500e-01, 2.00900e-01, 4.42600e-02, -1.50700e-02], + [-4.79200e-01, 5.04500e-02, 3.73500e-02, 1.22800e-02], + [-2.22900e-01, -2.32900e-03, 1.79200e-02, 1.05400e-02], + [-1.05100e-01, -1.71600e-02, -2.96700e-03, 4.42300e-03]]) +# Reaction index: Chemkin #1759; RMG #63161 +# PDep reaction: PDepNetwork #99 +# Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(2697); + +# Reaction 1758 +chebyshev_reaction('C6H7O(1786) (+ M) <=> H_rad(19) + C6H6O(2697) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.70500e+01, 1.91100e+00, -4.83900e-02, -1.66000e-02], + [ 3.66600e+01, -1.25100e-01, -6.73200e-02, -2.23200e-02], + [ 7.37100e-02, -2.70500e-02, -1.48400e-02, -4.70500e-03], + [-6.01500e-02, 2.91600e-02, 1.30200e-02, 2.54900e-03], + [-1.47600e-02, 2.67200e-02, 1.05700e-02, 4.87200e-04], + [-1.51600e-02, 5.64000e-03, 1.26300e-03, -1.15000e-03]]) +# Reaction index: Chemkin #1760; RMG #65812 +# PDep reaction: PDepNetwork #668 +# Flux pairs: C6H6O(1445), C6H6O(2697); CH3O2(122), CH3O2(122); + +# Reaction 1759 +chebyshev_reaction('CH3O2(122) + C6H6O(1445) (+ M) <=> CH3O2(122) + C6H6O(2697) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49800e+01, -1.52600e-05, -1.06500e-05, -6.01000e-06], + [ 2.71400e+01, -2.07100e-05, -1.44500e-05, -8.15600e-06], + [ 3.03200e-01, -1.12600e-05, -7.85300e-06, -4.43300e-06], + [ 4.16200e-02, -5.86800e-06, -4.09400e-06, -2.31100e-06], + [-1.39200e-02, -2.44500e-06, -1.70600e-06, -9.62800e-07], + [-1.87300e-02, -8.18700e-07, -5.71200e-07, -3.22400e-07]]) +# Reaction index: Chemkin #1761; RMG #88372 +# PDep reaction: PDepNetwork #66 +# Flux pairs: C5H5O(1326), C5H5O3(1619); hydroperoxyl(17), H_rad(19); + +# Reaction 1760 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.00900e+01, -2.22800e-01, -1.23100e-01, -4.17100e-02], + [ 1.28000e+01, 2.29600e-01, 1.21100e-01, 3.56200e-02], + [ 4.90000e-01, 8.04000e-03, 9.88600e-03, 8.18100e-03], + [ 1.46200e-01, -1.25500e-02, -6.36600e-03, -1.41900e-03], + [ 5.64600e-02, -5.07400e-03, -3.25300e-03, -1.46900e-03], + [ 2.26500e-02, -9.39400e-04, -8.10300e-04, -5.56200e-04]]) +# Reaction index: Chemkin #1762; RMG #41581 +# PDep reaction: PDepNetwork #218 +# Flux pairs: C8H13O2(2841), C4H5O2(7484); C8H13O2(2841), C4H8-1(270); + +# Reaction 1761 +chebyshev_reaction('C8H13O2(2841) (+ M) <=> C4H5O2(7484) + C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.29300e+00, -1.02900e+00, -2.32500e-01, 3.02100e-02], + [ 1.24900e+01, 1.24100e+00, -1.37800e-01, -4.10300e-02], + [-5.50200e-02, 6.50000e-01, 7.63300e-03, -3.43400e-02], + [-1.57400e-01, 2.80500e-01, 3.70800e-02, -8.61700e-03], + [-1.98600e-01, 8.08500e-02, 2.93400e-02, 4.42500e-03], + [-1.07100e-01, 9.43200e-03, 1.13100e-02, 6.09200e-03]]) +# Reaction index: Chemkin #1763; RMG #88445 +# PDep reaction: PDepNetwork #1149 +# Flux pairs: C4H5O2(7484), CO(108); C4H5O2(7484), C3H5O(6833); + +# Reaction 1762 +chebyshev_reaction('C4H5O2(7484) (+ M) <=> CO(108) + C3H5O(6833) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.85300e+00, 1.90900e+00, -4.77600e-02, -1.50900e-02], + [ 1.04400e+00, 1.01700e-01, 5.29100e-02, 1.56200e-02], + [-2.03000e-01, -6.59000e-03, -3.42900e-03, -6.43400e-04], + [-9.29200e-02, -3.18000e-03, -1.55300e-03, -2.17000e-04], + [-5.52200e-02, -2.37700e-03, -8.27800e-04, 3.38200e-05], + [-1.10400e-02, -1.26300e-03, -5.38600e-04, -1.61100e-04]]) +# Reaction index: Chemkin #1764; RMG #4297 +# Library reaction: JetSurF2.0 +# Flux pairs: C3H6(177), CH2CHCHO(84); O(26), H_rad(19); O(26), H_rad(19); + +# Reaction 1763 +reaction('O(26) + C3H6(177) <=> H_rad(19) + H_rad(19) + CH2CHCHO(84)', [4.000000e+07, 1.65, 0.327]) +# Reaction index: Chemkin #1765; RMG #4301 +# Library reaction: JetSurF2.0 +# Flux pairs: CH2CHCHO(84), CH2CO(107); O(26), CH2O(86); + +# Reaction 1764 +reaction('O(26) + CH2CHCHO(84) <=> CH2O(86) + CH2CO(107)', [1.900000e+07, 1.8, 0.22]) +# Reaction index: Chemkin #1766; RMG #88524 +# Template reaction: Disproportionation +# Flux pairs: C3H5O(6833), CH2CHCHO(84); O2(16), hydroperoxyl(17); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1765 +reaction('O2(16) + C3H5O(6833) <=> hydroperoxyl(17) + CH2CHCHO(84)', [1.144180e+13, 0.0, 1.052]) +# Reaction index: Chemkin #1767; RMG #88541 +# PDep reaction: PDepNetwork #1151 +# Flux pairs: C3H5O(6833), H_rad(19); C3H5O(6833), CH2CHCHO(84); + +# Reaction 1766 +chebyshev_reaction('C3H5O(6833) (+ M) <=> H_rad(19) + CH2CHCHO(84) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.90500e+00, 5.62600e-01, -1.12600e-01, 9.86100e-03], + [ 1.35400e+01, 7.27500e-01, -7.16700e-02, -1.88800e-02], + [-2.23900e-01, 2.94800e-01, 1.89800e-02, -1.52700e-02], + [-1.00900e-01, 6.51600e-02, 2.67700e-02, -1.86800e-03], + [-1.82100e-02, -1.00700e-02, 1.11600e-02, 2.67700e-03], + [ 1.04400e-02, -1.82700e-02, 8.59400e-04, 1.67200e-03]]) +# Reaction index: Chemkin #1768; RMG #88570 +# PDep reaction: PDepNetwork #1154 +# Flux pairs: CH2CHCHO(84), CO(108); CH2CHCHO(84), C2H4(103); + +# Reaction 1767 +chebyshev_reaction('CH2CHCHO(84) (+ M) <=> CO(108) + C2H4(103) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.71600e+01, 7.55000e-01, -2.03300e-01, 2.94800e-02], + [ 2.23900e+01, 6.80300e-01, -2.75500e-02, -4.77400e-02], + [-4.91900e-01, 2.17700e-01, 4.99400e-02, -1.93700e-02], + [-2.48200e-01, 3.19500e-02, 3.07000e-02, 3.18300e-03], + [-1.00600e-01, -1.77000e-02, 7.25000e-03, 6.17500e-03], + [-3.17000e-02, -1.88600e-02, -2.34700e-03, 2.90200e-03]]) +# Reaction index: Chemkin #1769; RMG #85139 +# PDep reaction: PDepNetwork #191 +# Flux pairs: C6H6O(1445), C6H6O(15289); + +# Reaction 1768 +chebyshev_reaction('C6H6O(1445) (+ M) <=> C6H6O(15289) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.16400e+01, -4.28100e-01, -2.84400e-01, -4.61900e-02], + [ 1.92800e+01, 9.69100e-01, 3.90400e-02, 6.49800e-03], + [-2.61400e-01, 1.79100e-01, -4.85300e-02, 1.83700e-02], + [-1.65300e-01, 1.60600e-01, -3.18400e-02, -8.94800e-04], + [-8.64700e-02, 1.04000e-01, 6.37400e-03, -4.54900e-03], + [-4.26900e-02, 3.07100e-02, 1.24000e-02, -2.64200e-03]]) +# Reaction index: Chemkin #1770; RMG #88669 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), CH2CHCHO(84); C3H5O(6833), 2BF(1); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1769 +reaction('C3H5O(6833) + 2BF_radical_2(6) <=> CH2CHCHO(84) + 2BF(1)', [2.855610e+13, -0.375, 0.169]) +# Reaction index: Chemkin #1771; RMG #88673 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C3H5O(6833), CH2CHCHO(84); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1770 +reaction('C3H5O(6833) + 2BF_radical_1(4) <=> CH2CHCHO(84) + 2BF(1)', [2.855610e+13, -0.375, 0.232]) +# Reaction index: Chemkin #1772; RMG #88677 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C3H5O(6833), CH2CHCHO(84); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1771 +reaction('C3H5O(6833) + 2BF_radical_3(8) <=> CH2CHCHO(84) + 2BF(1)', [2.855610e+13, -0.375, 1.551]) +# Reaction index: Chemkin #1773; RMG #88681 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C3H5O(6833), CH2CHCHO(84); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1772 +reaction('C3H5O(6833) + 2BF_radical_0(2) <=> CH2CHCHO(84) + 2BF(1)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1774; RMG #88685 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C3H5O(6833), CH2CHCHO(84); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1773 +reaction('C3H5O(6833) + C8H11O(10) <=> CH2CHCHO(84) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1775; RMG #88689 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C3H5O(6833), CH2CHCHO(84); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1774 +reaction('C3H5O(6833) + C8H11O(12) <=> CH2CHCHO(84) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1776; RMG #88693 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C3H5O(6833), CH2CHCHO(84); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + +# Reaction 1775 +reaction('C3H5O(6833) + C8H11O(14) <=> CH2CHCHO(84) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) +# Reaction index: Chemkin #1777; RMG #84800 +# PDep reaction: PDepNetwork #191 +# Flux pairs: C6H6O(1445), C6H6O(15175); + +# Reaction 1776 +chebyshev_reaction('C6H6O(1445) (+ M) <=> C6H6O(15175) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31500e+01, 5.11600e-01, -1.16000e-01, -4.03200e-02], + [ 1.99000e+01, 6.51300e-01, -1.62800e-01, 3.78400e-02], + [-2.86700e-02, 2.87400e-01, -1.55100e-01, -6.07500e-03], + [-2.11400e-01, 3.13400e-01, -2.68900e-02, -2.97600e-02], + [-1.69900e-01, 1.44200e-01, 4.65400e-02, -8.55400e-03], + [-8.24100e-02, 4.20500e-03, 3.26900e-02, 6.17600e-03]]) +# Reaction index: Chemkin #1778; RMG #88806 +# PDep reaction: PDepNetwork #1166 +# Flux pairs: C6H6O(15175), C6H6O(15289); + +# Reaction 1777 +chebyshev_reaction('C6H6O(15175) (+ M) <=> C6H6O(15289) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.81100e+00, 2.05300e+00, -5.23900e-02, -7.58800e-03], + [-4.87100e-01, 1.77400e-01, -4.26100e-02, 1.40600e-02], + [-2.00400e-01, 1.27800e-01, -4.20600e-02, 3.83500e-03], + [-1.20900e-01, 8.91600e-02, -2.55800e-02, 2.09900e-05], + [-7.14600e-02, 5.27400e-02, -1.13800e-02, -2.46000e-03], + [-3.72400e-02, 2.58100e-02, -2.32400e-03, -3.11200e-03]]) +# Reaction index: Chemkin #1779; RMG #25123 +# PDep reaction: PDepNetwork #231 +# Flux pairs: C2H4(103), C[C]CC(4509); C2H4(103), C[C]CC(4509); + +# Reaction 1778 +chebyshev_reaction('C2H4(103) + C2H4(103) (+ M) <=> C[C]CC(4509) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74200e+01, 4.60700e-01, -2.41400e-01, -5.79100e-02], + [ 2.09800e+01, 1.14100e+00, 2.00100e-02, 4.54300e-03], + [ 1.87600e-01, 4.20900e-01, 1.15400e-01, 3.83600e-04], + [-1.70500e-01, -2.04000e-02, 5.41900e-02, 1.01900e-02], + [-8.98000e-02, -8.45500e-02, -1.28500e-03, 9.38500e-03], + [-1.55400e-02, -2.56800e-02, -7.89300e-03, 2.28800e-03]]) +# Reaction index: Chemkin #1780; RMG #88930 +# PDep reaction: PDepNetwork #1167 +# Flux pairs: C[C]CC(4509), C4H8-1(270); + +# Reaction 1779 +chebyshev_reaction('C[C]CC(4509) (+ M) <=> C4H8-1(270) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.52800e+00, 2.21700e+00, -2.26000e-02, -2.26200e-03], + [-9.24100e-01, 3.95500e-01, -3.51700e-02, -3.92600e-03], + [-5.29800e-01, 2.90500e-01, -1.60900e-02, -4.34100e-03], + [-3.41400e-01, 1.68000e-01, 1.60800e-03, -3.63000e-03], + [-1.97200e-01, 6.99300e-02, 9.76800e-03, -1.65600e-03], + [-9.62200e-02, 1.36900e-02, 8.57200e-03, 3.57800e-04]]) +# Reaction index: Chemkin #1781; RMG #83508 +# PDep reaction: PDepNetwork #191 +# Flux pairs: C6H6O(1445), C6H6O(14760); + +# Reaction 1780 +chebyshev_reaction('C6H6O(1445) (+ M) <=> C6H6O(14760) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.35600e+01, 1.25700e+00, -2.19300e-01, -3.86100e-02], + [ 1.95200e+01, 6.46800e-01, 9.89800e-02, -6.41000e-03], + [-1.55900e-01, 4.15800e-02, -2.87600e-03, 3.37800e-02], + [-2.42400e-01, 1.24000e-01, -4.07000e-02, 1.90400e-02], + [-1.72800e-01, 1.25800e-01, -1.90700e-02, 2.56200e-03], + [-8.53500e-02, 5.57800e-02, -3.66500e-04, -6.32400e-03]]) +# Reaction index: Chemkin #1782; RMG #89057 +# PDep reaction: PDepNetwork #1168 +# Flux pairs: C6H6O(14760), C6H6O(15289); + +# Reaction 1781 +chebyshev_reaction('C6H6O(14760) (+ M) <=> C6H6O(15289) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.07500e+00, 1.34200e+00, -2.31000e-01, -2.61800e-02], + [ 1.34900e+00, 8.78200e-01, 2.42500e-02, -1.52000e-02], + [-3.31600e-01, 2.55600e-01, 3.00500e-03, 6.78100e-03], + [-2.18600e-01, 1.35000e-01, -1.88700e-03, 2.48200e-03], + [-1.32200e-01, 6.48300e-02, 4.38200e-03, 4.96000e-04], + [-5.85200e-02, 1.92100e-02, 3.99700e-03, -6.71000e-05]]) +# Reaction index: Chemkin #1783; RMG #88804 +# PDep reaction: PDepNetwork #1166 +# Flux pairs: C6H6O(15175), C6H6O(14760); + +# Reaction 1782 +chebyshev_reaction('C6H6O(15175) (+ M) <=> C6H6O(14760) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.93400e+00, 2.77100e+00, -1.80700e-01, -2.07000e-02], + [ 8.43000e-01, -2.47900e-02, 6.49300e-02, 3.87100e-03], + [ 2.34300e-01, -1.51700e-01, -5.65400e-02, 2.95000e-02], + [-3.02200e-02, 1.29400e-01, -9.17100e-02, 7.40600e-03], + [-1.59200e-01, 1.95100e-01, -3.41700e-02, -1.77300e-02], + [-1.21000e-01, 9.52200e-02, 2.65100e-02, -2.23300e-02]]) +# Reaction index: Chemkin #1784; RMG #82733 +# PDep reaction: PDepNetwork #1019 +# Flux pairs: C5H5O2(3323), C5H5O2(14579); + +# Reaction 1783 +chebyshev_reaction('C5H5O2(3323) (+ M) <=> C5H5O2(14579) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.30500e+00, 4.79100e-01, -3.57100e-01, -8.17800e-02], + [ 3.94100e+00, 1.10200e+00, -1.21500e-01, -1.37200e-02], + [-4.14900e-01, 4.31200e-01, 2.89100e-02, -8.97700e-03], + [-2.93400e-01, 1.12100e-01, 2.59000e-02, 5.33200e-03], + [-1.68700e-01, 3.86300e-02, 3.40700e-03, 3.77400e-03], + [-8.34500e-02, 1.89500e-02, 6.61400e-06, -1.06800e-03]]) +# Reaction index: Chemkin #1785; RMG #89555 +# PDep reaction: PDepNetwork #1170 +# Flux pairs: C5H5O2(14579), C5H5O2(14491); + +# Reaction 1784 +chebyshev_reaction('C5H5O2(14579) (+ M) <=> C5H5O2(14491) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.76400e-01, 8.93700e-01, -1.53700e-01, 4.64800e-03], + [ 9.75000e+00, 6.55800e-01, 3.55000e-03, -2.11900e-02], + [-8.79200e-01, 2.64100e-01, -5.36800e-04, 6.67200e-04], + [-2.96600e-01, 8.50300e-02, 9.84200e-04, -1.07000e-03], + [-7.99200e-02, 2.48800e-02, -1.54700e-03, -6.32300e-04], + [-1.40000e-02, 5.63300e-03, -2.67400e-04, -8.22600e-04]]) +# Reaction index: Chemkin #1786; RMG #84013 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), C5H5O2(14579); + +# Reaction 1785 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> C5H5O2(14579) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.61300e+00, 1.30400e+00, -3.02900e-01, -6.95800e-02], + [ 3.72300e-01, 7.69200e-01, 1.87300e-02, -4.65100e-03], + [-3.70100e-01, 2.11800e-01, 7.73500e-03, 1.43300e-02], + [-2.81000e-01, 8.33100e-02, 1.31100e-03, 6.79300e-03], + [-1.57300e-01, 3.07500e-02, 1.49500e-03, 2.01800e-03], + [-6.59900e-02, 3.01500e-03, 2.47500e-03, 8.71800e-05]]) +# Reaction index: Chemkin #1787; RMG #89602 +# PDep reaction: PDepNetwork #1170 +# Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1347); + +# Reaction 1786 +chebyshev_reaction('C5H5O2(14579) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.40400e+01, 1.98800e+00, -8.57500e-03, -4.78500e-03], + [ 4.59300e+01, 3.92400e-04, 2.70700e-04, 1.49400e-04], + [-9.69900e-01, 1.05900e-03, 7.35300e-04, 4.11600e-04], + [-3.02000e-01, -3.82700e-04, -2.66800e-04, -1.50300e-04], + [-9.36400e-02, -5.55200e-04, -3.86500e-04, -2.17100e-04], + [-7.34400e-02, -3.68300e-05, -2.58600e-05, -1.47800e-05]]) +# Reaction index: Chemkin #1788; RMG #89773 +# PDep reaction: PDepNetwork #1172 +# Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); + +# Reaction 1787 +chebyshev_reaction('O2(16) + C5H5O2(14579) (+ M) <=> C5H5O4(16142) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34700e+01, -4.83300e-05, -3.37200e-05, -1.90300e-05], + [ 1.99300e+01, 2.54300e-05, 1.77400e-05, 1.00200e-05], + [-1.72600e+00, 2.63000e-06, 1.83500e-06, 1.03600e-06], + [-6.07500e-01, 1.29300e-05, 9.02100e-06, 5.09200e-06], + [-2.41700e-01, 8.64500e-06, 6.03200e-06, 3.40500e-06], + [-9.29000e-02, 1.42500e-06, 9.94000e-07, 5.61100e-07]], + options='duplicate') +# Reaction index: Chemkin #1789; RMG #89872 +# PDep reaction: PDepNetwork #1171 +# Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); + +# Reaction 1788 +chebyshev_reaction('O2(16) + C5H5O2(14579) (+ M) <=> C5H5O4(16142) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.18700e+01, 7.47400e-01, -1.64100e-01, 1.38800e-04], + [-7.89200e-01, 8.31100e-01, -7.44900e-02, -4.93100e-02], + [-2.72100e-01, 2.03200e-01, 5.17400e-02, -2.22000e-02], + [-5.66600e-02, -1.99200e-03, 3.69100e-02, 5.04400e-03], + [-2.32300e-02, -5.86300e-03, 1.13400e-02, 6.43700e-03], + [-2.69600e-02, 1.01500e-02, 5.69600e-03, 2.14900e-03]], + options='duplicate') +# Reaction index: Chemkin #1790; RMG #20435 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), C8H12O2(3499); + +# Reaction 1789 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.43900e+00, -9.62900e-02, -2.69100e-01, -4.98700e-02], + [ 1.38300e+01, 8.65900e-01, 2.31900e-02, 2.20600e-02], + [-4.29800e-01, 4.02400e-01, -5.19300e-02, 1.66300e-02], + [-3.84400e-01, 2.79400e-01, -1.06000e-02, -1.12500e-03], + [-2.79100e-01, 1.41000e-01, 1.29300e-02, -2.52700e-03], + [-1.75400e-01, 3.74000e-02, 1.28400e-02, -1.80700e-03]]) +# Reaction index: Chemkin #1791; RMG #20530 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), C8H12O2(3499); + +# Reaction 1790 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.30100e+00, 4.89300e-01, -2.54900e-02, -8.84600e-03], + [ 1.29100e+01, 5.96300e-01, -8.68000e-02, 2.67900e-02], + [-3.94700e-01, 5.03500e-01, -6.19100e-02, -1.34300e-02], + [-3.97500e-01, 3.47600e-01, -3.13600e-04, -1.18800e-02], + [-2.53300e-01, 1.74700e-01, 1.70500e-02, -7.31500e-03], + [-1.32600e-01, 7.16900e-02, 1.82900e-02, -6.01300e-03]]) +# Reaction index: Chemkin #1792; RMG #20751 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), C8H12O2(3499); + +# Reaction 1791 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.22300e+01, 1.70000e-01, -5.15200e-02, 2.79900e-03], + [ 1.30400e+01, 3.90900e-01, -1.07700e-01, 7.50400e-03], + [ 2.36100e-02, 3.73100e-01, -7.44200e-02, -2.79100e-03], + [-1.53200e-01, 2.33300e-01, -1.74400e-02, -8.08600e-03], + [-1.28000e-01, 9.70600e-02, 5.69600e-03, -3.83200e-03], + [-7.06900e-02, 3.30600e-02, 4.60200e-03, -2.18800e-03]]) +# Reaction index: Chemkin #1793; RMG #22496 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), C8H12O2(3499); + +# Reaction 1792 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.70900e+00, 2.15800e+00, -5.08200e-02, 2.20500e-03], + [-4.70500e-01, 3.60100e-01, -9.66700e-02, 6.63400e-03], + [-2.69300e-01, 3.42900e-01, -7.30100e-02, -2.46000e-03], + [-2.10900e-01, 2.28100e-01, -1.97700e-02, -7.85800e-03], + [-1.32600e-01, 9.48600e-02, 6.99400e-03, -5.25400e-03], + [-6.81000e-02, 2.66800e-02, 7.14700e-03, -2.30500e-03]]) +# Reaction index: Chemkin #1794; RMG #22915 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), C8H12O2(3499); + +# Reaction 1793 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.92700e+00, 1.92600e+00, -8.07400e-02, -1.29300e-03], + [ 1.82000e+00, 4.68300e-01, -9.67200e-03, 8.64200e-03], + [-4.75500e-01, 1.60300e-01, -6.85100e-02, 2.00200e-03], + [-1.62700e-01, 1.75400e-01, -4.01000e-02, -1.97800e-03], + [-1.59300e-01, 1.27400e-01, -1.22000e-02, -3.80500e-03], + [-1.03700e-01, 6.32800e-02, 2.88900e-03, -3.37400e-03]]) +# Reaction index: Chemkin #1795; RMG #24259 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), C8H12O2(3499); + +# Reaction 1794 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.10600e+00, -9.63500e-01, -1.24800e-01, -4.76500e-03], + [ 1.48000e+01, 1.38700e+00, -1.97000e-01, 1.92400e-03], + [-2.64200e-01, 7.93900e-01, -2.69200e-02, -3.80100e-02], + [-2.86900e-01, 3.31300e-01, 5.20000e-02, -8.76700e-03], + [-1.70000e-01, 1.15500e-01, 2.67000e-02, 8.25800e-03], + [-1.34900e-01, 5.49800e-02, 5.43800e-03, 1.01000e-03]]) +# Reaction index: Chemkin #1796; RMG #25518 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), C8H12O2(3499); + +# Reaction 1795 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.38900e+00, -2.20300e+00, -2.27600e-01, 9.20100e-03], + [ 1.48900e+01, 2.22900e+00, -2.65200e-01, -2.54300e-03], + [-8.36500e-01, 7.77400e-01, -2.25700e-03, -2.99500e-02], + [-5.48100e-01, 1.16600e-01, 2.59500e-02, 2.37100e-04], + [-1.58200e-01, 3.06800e-02, -1.16900e-02, 2.81900e-03], + [-4.56500e-02, 5.44200e-02, -1.14000e-02, -2.05300e-03]]) +# Reaction index: Chemkin #1797; RMG #90797 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), CO(108); C8H12O2(3499), C7H12O(3335); + +# Reaction 1796 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.81000e+01, -1.37800e+00, -1.30100e-01, -2.68700e-04], + [ 2.68600e+01, 1.09300e+00, -1.40900e-01, 5.38700e-04], + [-1.34100e-02, 5.84600e-01, -3.42500e-02, -2.25600e-02], + [-3.60800e-01, 2.12400e-01, 4.09900e-02, -1.50700e-02], + [-1.77400e-01, 4.22100e-02, 3.70700e-02, 2.42700e-03], + [-4.26100e-02, 1.47700e-02, 6.87800e-03, 9.69100e-03]]) +# Reaction index: Chemkin #1798; RMG #62416 +# PDep reaction: PDepNetwork #798 +# Flux pairs: H2O(27), C8H12O2(3499); C8H10O(1422), C8H12O2(3499); + +# Reaction 1797 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> C8H12O2(3499) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.20500e+01, -7.57600e-01, -3.69600e-01, -9.22100e-03], + [ 2.09900e+01, 1.59200e+00, 5.75000e-04, -3.44100e-02], + [-3.04500e-01, 4.10000e-01, 4.56500e-03, -9.39000e-03], + [-2.90000e-01, 5.85100e-02, 2.87200e-02, 1.94600e-03], + [-1.30500e-01, -1.51100e-02, 2.51300e-02, -2.87500e-03], + [-5.38200e-02, -3.53200e-03, 1.69200e-02, -3.15300e-03]]) +# Reaction index: Chemkin #1799; RMG #90791 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), C8H12O2(3461); + +# Reaction 1798 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> C8H12O2(3461) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.68900e+01, 1.21600e+00, -3.60400e-01, -3.47200e-02], + [ 1.75300e+01, 1.36900e+00, 9.48900e-02, 9.94700e-03], + [-4.96600e-01, 1.57600e-01, -1.21100e-02, 3.40300e-02], + [-3.59500e-01, 6.83700e-02, -3.50200e-02, 9.02400e-03], + [-2.02200e-01, 5.57400e-02, 4.30600e-03, -7.08300e-03], + [-1.25800e-01, 1.65900e-03, 1.63700e-02, -5.44600e-03]]) +# Reaction index: Chemkin #1800; RMG #90794 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), C8H12O2(3585); + +# Reaction 1799 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> C8H12O2(3585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.95700e+01, 8.14100e-01, -3.70400e-01, 2.60500e-03], + [ 2.03900e+01, 1.82000e+00, -3.32800e-03, -4.73100e-02], + [-4.39100e-01, 4.10600e-01, -1.63100e-03, -6.17000e-04], + [-3.91100e-01, 8.37000e-02, 7.12600e-03, 1.38300e-03], + [-1.63500e-01, 1.24000e-02, 1.91400e-02, -2.05400e-03], + [-5.79000e-02, 2.17100e-03, 1.70200e-02, -4.10700e-03]]) +# Reaction index: Chemkin #1801; RMG #90795 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), 2BF_radical_3(8); + +# Reaction 1800 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.25700e+01, 3.41600e-01, -1.35000e-01, -1.21900e-02], + [ 2.43200e+01, 7.77300e-01, -7.82200e-02, 1.86400e-02], + [-4.41300e-01, 3.72300e-01, -4.24800e-02, -2.30100e-02], + [-2.22800e-01, 1.38000e-01, 3.56900e-02, -2.08100e-02], + [-8.93800e-02, 9.72300e-03, 4.42200e-02, -7.31900e-03], + [-4.02900e-02, -1.45000e-02, 2.02200e-02, 4.00600e-03]]) +# Reaction index: Chemkin #1802; RMG #90796 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(14); + +# Reaction 1801 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.85800e+01, 1.65100e+00, -1.63400e-01, -4.34700e-02], + [ 3.39200e+01, -2.26100e-01, -7.72600e-02, 3.90300e-03], + [-9.43200e-01, 8.67600e-02, 2.55200e-02, -1.35900e-03], + [-3.55400e-01, 1.81600e-01, 5.51700e-02, -5.17700e-03], + [-2.39000e-01, 6.72000e-02, 2.25600e-02, -8.75600e-04], + [-1.11700e-01, -1.87300e-02, 4.20300e-03, 6.84600e-03]]) +# Reaction index: Chemkin #1803; RMG #90798 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), NC3H7(175); C8H12O2(3499), C5H5O2(3323); + +# Reaction 1802 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.97100e+01, -1.24400e+00, -1.38700e-01, 3.38100e-03], + [ 2.80800e+01, 1.18500e+00, -1.48800e-01, -7.35800e-03], + [-3.29300e-01, 5.80400e-01, -1.54100e-02, -2.45800e-02], + [-4.21400e-01, 1.93100e-01, 4.42700e-02, -1.01800e-02], + [-1.93300e-01, 4.35700e-02, 3.01200e-02, 6.00200e-03], + [-5.31600e-02, 2.13700e-02, 3.53600e-03, 9.07500e-03]]) +# Reaction index: Chemkin #1804; RMG #90799 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(1346); + +# Reaction 1803 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.60500e+01, 1.90700e+00, -5.27600e-02, -2.01700e-02], + [ 3.98500e+01, -1.06400e-01, -5.71300e-02, -1.83300e-02], + [-1.27100e+00, -2.02800e-02, -1.06500e-02, -3.08800e-03], + [-7.87100e-02, 4.05400e-02, 2.02100e-02, 5.13000e-03], + [-1.68500e-01, 6.02400e-02, 3.06200e-02, 8.39700e-03], + [-1.65600e-01, 3.34100e-02, 1.62100e-02, 3.69300e-03]]) +# Reaction index: Chemkin #1805; RMG #91250 +# Template reaction: H_Abstraction +# Flux pairs: P1_44(41), R1_44(40); C6H7O(1786), C6H8O(1809); +# From training reaction 830 used for C_methane;C_rad/H/CdCs +# Exact match found for rate rule [C_methane;C_rad/H/CdCs] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 4.0 +# family: H_Abstraction + +# Reaction 1804 +reaction('P1_44(41) + C6H7O(1786) <=> R1_44(40) + C6H8O(1809)', [4.240000e-02, 4.34, 24.9]) +# Reaction index: Chemkin #1806; RMG #91251 +# Template reaction: H_Abstraction +# Flux pairs: R1_44(40), P1_44(41); C6H8O(1809), C6H7O(1325); +# From training reaction 114 used for C/H3/Cs;C_methyl +# Exact match found for rate rule [C/H3/Cs;C_methyl] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 3.0 +# family: H_Abstraction + +# Reaction 1805 +reaction('R1_44(40) + C6H8O(1809) <=> P1_44(41) + C6H7O(1325)', [6.000000e+12, 0.0, 12.62]) +# Reaction index: Chemkin #1807; RMG #91814 +# Template reaction: Disproportionation +# Flux pairs: H_rad(19), H2(23); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C + +# Reaction 1806 +reaction('H_rad(19) + C7H13O(10279) <=> H2(23) + C7H12O(3335)', [2.000000e+13, 0.0, 0.227]) +# Reaction index: Chemkin #1808; RMG #93434 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1807 +reaction('C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [2.105300e+14, -0.55, 0.0], + options='duplicate') +# Reaction index: Chemkin #1809; RMG #93435 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1325), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1808 +reaction('C6H7O(1325) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [3.941700e+12, -0.039, 0.0]) +# Reaction index: Chemkin #1810; RMG #93439 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1777), C6H8O(1809); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1809 +reaction('C6H7O(1786) + C6H7O(1777) <=> C6H6O(1445) + C6H8O(1809)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1811; RMG #93440 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1777), C6H6O(1445); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1810 +reaction('C6H7O(1777) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #1812; RMG #93444 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H8O(1809); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1811 +reaction('C6H7O(1786) + C6H7O(1786) <=> C6H6O(1445) + C6H8O(1809)', [1.500000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1813; RMG #93445 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1812 +reaction('C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [1.500000e+11, 0.0, 0.0], + options='duplicate') +# Reaction index: Chemkin #1814; RMG #93709 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1325), C6H6O(1445); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1813 +reaction('OH_rad(18) + C6H7O(1325) <=> H2O(27) + C6H6O(1445)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1815; RMG #93710 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1777), C6H6O(1445); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1814 +reaction('OH_rad(18) + C6H7O(1777) <=> H2O(27) + C6H6O(1445)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1816; RMG #93711 +# Template reaction: Disproportionation +# Flux pairs: C6H7O(1786), C6H6O(1445); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1815 +reaction('OH_rad(18) + C6H7O(1786) <=> H2O(27) + C6H6O(1445)', [2.169000e+13, 0.0, 2.315]) +# Reaction index: Chemkin #1817; RMG #93718 +# Template reaction: Disproportionation +# Flux pairs: R1_44(40), P1_44(41); C8H13O2(2692), C8H12O2(3210); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C + +# Reaction 1816 +reaction('R1_44(40) + C8H13O2(2692) <=> P1_44(41) + C8H12O2(3210)', [8.490000e+13, 0.0, 0.229]) +# Reaction index: Chemkin #1818; RMG #93719 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); R1_44(40), P1_44(41); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C + +# Reaction 1817 +reaction('R1_44(40) + C8H13O2(2841) <=> P1_44(41) + C8H12O2(3210)', [8.490000e+13, 0.0, 0.269]) +# Reaction index: Chemkin #1819; RMG #93811 +# Template reaction: Disproportionation +# Flux pairs: R1_44(40), P1_44(41); C7H13O(10279), C7H12O(3335); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C + +# Reaction 1818 +reaction('R1_44(40) + C7H13O(10279) <=> P1_44(41) + C7H12O(3335)', [8.490000e+13, 0.0, 0.146]) +# Reaction index: Chemkin #1820; RMG #8992 +# PDep reaction: PDepNetwork #48 +# Flux pairs: C5H5O(1326), C5H5O2(1649); O2(16), O(26); + +# Reaction 1819 +chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.24200e+00, -3.36100e-04, -2.32000e-04, -1.29100e-04], + [ 1.58300e+01, -2.77700e-04, -1.90600e-04, -1.05000e-04], + [ 1.31400e-01, -2.43300e-04, -1.68600e-04, -9.40700e-05], + [ 4.25900e-02, -1.22200e-04, -8.56700e-05, -4.84300e-05], + [ 6.65900e-03, -2.64900e-05, -1.95500e-05, -1.16400e-05], + [-7.30300e-04, 2.25200e-05, 1.48000e-05, 7.76000e-06]]) +# Reaction index: Chemkin #1821; RMG #9881 +# PDep reaction: PDepNetwork #89 +# Flux pairs: C5H5O3(1621), O(26); C5H5O3(1621), C5H5O2(1649); + +# Reaction 1820 +chebyshev_reaction('C5H5O3(1621) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.65600e+01, 2.00000e+00, -2.37000e-04, -1.31700e-04], + [ 2.07900e+01, -2.99000e-04, -2.05000e-04, -1.12900e-04], + [ 1.94600e-01, -2.47800e-04, -1.71500e-04, -9.54800e-05], + [ 7.90900e-02, -1.21900e-04, -8.53700e-05, -4.81500e-05], + [-3.27400e-02, -2.10500e-05, -1.57600e-05, -9.47400e-06], + [-5.70900e-02, 2.91800e-05, 1.93700e-05, 1.03000e-05]]) +# Reaction index: Chemkin #1822; RMG #10376 +# PDep reaction: PDepNetwork #86 +# Flux pairs: C5H5O3(1619), O(26); C5H5O3(1619), C5H5O2(1649); + +# Reaction 1821 +chebyshev_reaction('C5H5O3(1619) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.23000e+01, 1.94400e+00, -3.75400e-02, -1.98500e-02], + [ 2.17400e+01, 1.78100e-02, 1.19300e-02, 6.19700e-03], + [ 3.96000e-01, 1.03100e-02, 6.85200e-03, 3.51900e-03], + [-1.00200e-01, 1.05300e-02, 6.84200e-03, 3.34500e-03], + [-2.47400e-01, 9.47400e-04, 5.59900e-04, 2.14800e-04], + [-2.19000e-01, -5.54100e-03, -3.62700e-03, -1.80000e-03]]) +# Reaction index: Chemkin #1823; RMG #10476 +# PDep reaction: PDepNetwork #95 +# Flux pairs: C5H5O3(1620), O(26); C5H5O3(1620), C5H5O2(1649); + +# Reaction 1822 +chebyshev_reaction('C5H5O3(1620) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.10700e+01, 1.99700e+00, -2.24300e-03, -1.25800e-03], + [ 2.43300e+01, -2.80700e-03, -1.95300e-03, -1.09600e-03], + [-1.07100e+00, -2.51600e-04, -1.74000e-04, -9.65900e-05], + [-1.72400e-01, 5.62100e-04, 3.88700e-04, 2.15500e-04], + [-1.72700e-01, 3.68300e-04, 2.54700e-04, 1.41300e-04], + [-6.51900e-02, 3.28500e-06, 1.65000e-06, 2.40400e-07]]) +# Reaction index: Chemkin #1824; RMG #33316 +# PDep reaction: PDepNetwork #375 +# Flux pairs: C5H5O3(1765), O(26); C5H5O3(1765), C5H5O2(1649); + +# Reaction 1823 +chebyshev_reaction('C5H5O3(1765) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.70600e+01, 1.97500e+00, -1.75100e-02, -9.66000e-03], + [ 2.66900e+01, -7.16200e-03, -4.91800e-03, -2.69000e-03], + [-1.03700e+00, 1.43600e-03, 9.73800e-04, 5.19300e-04], + [-3.79300e-01, 6.60800e-03, 4.49700e-03, 2.41500e-03], + [-3.75600e-01, 6.13900e-03, 4.17600e-03, 2.24100e-03], + [-2.10300e-01, 1.63200e-03, 1.10600e-03, 5.89100e-04]]) +# Reaction index: Chemkin #1825; RMG #48487 +# PDep reaction: PDepNetwork #58 +# Flux pairs: C5H5O(1326), C5H5O2(1649); hydroperoxyl(17), OH_rad(18); + +# Reaction 1824 +chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> OH_rad(18) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.13800e+01, -9.87100e-01, -1.38300e-01, 7.16700e-03], + [ 1.03700e+00, 9.25200e-01, 4.44100e-02, -3.15300e-02], + [ 8.84600e-03, 1.38000e-01, 7.51500e-02, 3.62500e-03], + [-1.02100e-01, -7.02100e-02, 1.24700e-02, 1.01300e-02], + [-4.14100e-02, -5.21400e-02, -1.26600e-02, 2.13500e-03], + [-7.18700e-03, -1.28700e-02, -8.82000e-03, -1.48500e-03]]) +# Reaction index: Chemkin #1826; RMG #78611 +# PDep reaction: PDepNetwork #957 +# Flux pairs: C5H5O3(1665), O(26); C5H5O3(1665), C5H5O2(1649); + +# Reaction 1825 +chebyshev_reaction('C5H5O3(1665) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.36400e+01, 1.70900e+00, -1.67600e-01, -6.27800e-02], + [ 1.76200e+01, 7.66900e-02, 4.29100e-02, 1.43400e-02], + [ 1.22800e-01, 3.08600e-02, 1.84900e-02, 7.49100e-03], + [-7.86300e-02, 5.12100e-02, 2.58400e-02, 6.44300e-03], + [-9.94400e-02, 3.80000e-02, 1.88900e-02, 4.46100e-03], + [-4.89300e-02, 1.22400e-02, 6.29600e-03, 1.76700e-03]]) +# Reaction index: Chemkin #1827; RMG #81705 +# PDep reaction: PDepNetwork #928 +# Flux pairs: C5H6O3(1629), OH_rad(18); C5H6O3(1629), C5H5O2(1649); + +# Reaction 1826 +chebyshev_reaction('C5H6O3(1629) (+ M) <=> OH_rad(18) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54400e+01, 1.65800e+00, -1.28000e-01, -1.27000e-02], + [ 2.04100e+01, 5.36100e-01, 1.89600e-01, 7.44700e-03], + [-1.92100e+00, -2.82100e-01, -9.64200e-02, 8.53000e-04], + [-9.91200e-01, 7.66800e-02, 3.73900e-02, 1.04800e-02], + [ 7.03600e-02, 4.20300e-02, -1.61100e-03, -1.67600e-02], + [-3.48200e-02, -8.75100e-02, -2.58000e-02, 6.08300e-03]]) +# Reaction index: Chemkin #1828; RMG #82020 +# PDep reaction: PDepNetwork #970 +# Flux pairs: C5H6O3(1630), OH_rad(18); C5H6O3(1630), C5H5O2(1649); + +# Reaction 1827 +chebyshev_reaction('C5H6O3(1630) (+ M) <=> OH_rad(18) + C5H5O2(1649) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.59200e+00, 5.02700e-01, -7.18400e-02, 3.44500e-03], + [ 1.45300e+01, 7.41000e-01, -6.09600e-02, -1.11600e-02], + [-7.80300e-01, 3.46400e-01, 1.06600e-02, -1.04500e-02], + [-2.94400e-01, 9.02100e-02, 2.26600e-02, -1.09000e-03], + [-8.04700e-02, -5.03700e-03, 8.85400e-03, 2.63700e-03], + [-6.14600e-03, -1.65000e-02, -1.05700e-03, 1.29000e-03]]) +# Reaction index: Chemkin #1829; RMG #94134 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), C5H5O2(3323); + +# Reaction 1828 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.49000e+00, 2.15000e+00, -1.38900e-01, -4.16500e-02], + [ 2.61800e+00, 7.19400e-01, 2.15000e-02, 1.78400e-02], + [-3.45900e-01, 3.30600e-01, 3.86100e-02, 8.49900e-03], + [-3.09600e-01, 1.58800e-01, 3.16000e-02, -2.73000e-03], + [-1.69100e-01, 5.81200e-02, 1.63800e-02, -4.45100e-03], + [-6.91900e-02, 4.34000e-03, 2.18400e-03, 4.54200e-04]]) +# Reaction index: Chemkin #1830; RMG #94245 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), C5H5O2(14491); + +# Reaction 1829 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(14491) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.05500e+00, 6.03600e-01, -3.68600e-01, -8.42600e-02], + [ 2.60100e+00, 1.42200e+00, 6.29900e-02, -1.45600e-03], + [-7.61700e-01, 4.89000e-01, 1.12600e-01, 9.71400e-04], + [-3.84600e-01, 1.35600e-01, 5.38600e-02, 2.87800e-03], + [-6.45100e-02, 1.84500e-02, 1.03500e-02, 1.09600e-03], + [ 3.09900e-02, -1.55900e-02, -6.09900e-03, 1.94400e-03]]) +# Reaction index: Chemkin #1831; RMG #94246 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), C5H5O2(14481); + +# Reaction 1830 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(14481) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.35100e+00, 1.96200e+00, -2.21000e-01, -9.09800e-02], + [ 3.47600e+00, 9.19000e-01, 3.66000e-02, 5.52500e-02], + [-4.68700e-01, 3.74500e-01, 6.47600e-02, 1.12100e-02], + [-3.48200e-01, 1.43600e-01, 4.31500e-02, -4.64300e-03], + [-1.10800e-01, 4.53900e-02, 1.53800e-02, -3.70600e-03], + [-2.07800e-02, 1.10300e-03, -1.76600e-03, 7.35700e-04]]) +# Reaction index: Chemkin #1832; RMG #94118 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), C5H5O2(14579); + +# Reaction 1831 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(14579) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.80800e+00, 6.02700e-01, -3.72300e-01, -8.41700e-02], + [ 3.14300e+00, 1.42300e+00, 6.28600e-02, 1.75900e-03], + [-5.80100e-01, 4.86400e-01, 1.13700e-01, 4.55600e-03], + [-3.52300e-01, 1.32900e-01, 5.47600e-02, 5.91900e-03], + [-6.62300e-02, 1.75400e-02, 1.16500e-02, 3.71600e-03], + [ 2.73300e-02, -1.47900e-02, -4.30600e-03, 4.23400e-03]]) +# Reaction index: Chemkin #1833; RMG #93907 +# PDep reaction: PDepNetwork #1019 +# Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1326); + +# Reaction 1832 +chebyshev_reaction('C5H5O2(3323) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.79700e+01, 1.93800e+00, -3.69600e-02, -1.50400e-02], + [ 2.72500e+01, 1.54500e-02, 8.03000e-03, 2.24700e-03], + [-4.16200e-01, 1.05900e-02, 5.54300e-03, 1.36800e-03], + [-4.38100e-01, 9.64500e-03, 6.47900e-03, 3.31000e-03], + [-2.81500e-01, 6.18700e-03, 4.34300e-03, 2.43700e-03], + [-1.11300e-01, 2.27800e-03, 1.48900e-03, 7.51200e-04]]) +# Reaction index: Chemkin #1834; RMG #93924 +# PDep reaction: PDepNetwork #1023 +# Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1326); + +# Reaction 1833 +chebyshev_reaction('C5H5O2(14491) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.51200e+01, 1.94700e+00, -3.64500e-02, -1.97400e-02], + [ 3.88600e+01, 1.39800e-02, 1.01400e-02, 6.00800e-03], + [-5.72000e-01, -9.42800e-04, -2.29700e-04, 2.36300e-04], + [-3.34200e-01, 6.16800e-03, 4.32100e-03, 2.40500e-03], + [-1.01200e-01, 6.87900e-03, 4.64500e-03, 2.43800e-03], + [ 5.25600e-03, 3.05800e-03, 1.96300e-03, 9.30300e-04]]) +# Reaction index: Chemkin #1835; RMG #93941 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1326); + +# Reaction 1834 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.81300e+01, 1.95300e+00, -3.22300e-02, -1.75200e-02], + [ 2.66300e+01, 1.23000e-02, 8.72600e-03, 5.00200e-03], + [-5.76100e-01, -1.71100e-03, -9.00800e-04, -2.49600e-04], + [-4.43300e-01, 5.22000e-03, 3.64000e-03, 2.02000e-03], + [-2.13500e-01, 5.86300e-03, 3.98700e-03, 2.12800e-03], + [-6.30800e-02, 2.62600e-03, 1.72600e-03, 8.63800e-04]]) +# Reaction index: Chemkin #1836; RMG #93958 +# PDep reaction: PDepNetwork #1170 +# Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1326); + +# Reaction 1835 +chebyshev_reaction('C5H5O2(14579) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.42000e+01, 1.95300e+00, -3.22600e-02, -1.75800e-02], + [ 3.90400e+01, 2.67300e-02, 1.85800e-02, 1.03800e-02], + [-3.36200e-02, 7.24900e-03, 5.13400e-03, 2.95900e-03], + [-4.78300e-02, 8.61700e-03, 5.82100e-03, 3.07800e-03], + [ 5.65700e-02, 5.07300e-03, 3.31900e-03, 1.64600e-03], + [ 7.32400e-02, -5.47700e-04, -5.06300e-04, -4.06500e-04]]) +# Reaction index: Chemkin #1837; RMG #94116 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1326); + +# Reaction 1836 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.99500e+01, 1.99600e+00, -2.32500e-03, -1.18100e-03], + [ 2.35100e+01, -4.80500e-03, -3.13000e-03, -1.56300e-03], + [-3.41200e-01, -1.57700e-04, -2.38800e-05, 5.75800e-05], + [-3.80800e-01, 3.03100e-03, 2.07100e-03, 1.11700e-03], + [-1.41300e-01, 3.06100e-03, 2.02900e-03, 1.03700e-03], + [ 7.10800e-04, 1.17100e-03, 7.19500e-04, 3.13800e-04]]) +# Reaction index: Chemkin #1838; RMG #94786 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), C5H5O2(3323); + +# Reaction 1837 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(3323) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.01300e-01, 1.19200e+00, -4.25700e-01, -5.58900e-02], + [ 6.74600e+00, 9.38100e-01, 5.25800e-02, -2.70000e-02], + [-3.46000e-01, 2.01200e-01, 2.89000e-02, 2.50000e-02], + [-1.68800e-01, 7.57600e-02, 9.28400e-04, 7.91600e-03], + [-1.24400e-01, 4.12100e-02, 2.99100e-03, -3.54900e-03], + [-9.03300e-02, 1.17500e-02, 4.05100e-03, -6.91200e-04]]) +# Reaction index: Chemkin #1839; RMG #94787 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), C5H5O2(14491); + +# Reaction 1838 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(14491) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.62200e-01, -4.26600e-01, -6.78300e-01, -1.12200e-01], + [ 6.95900e+00, 1.50500e+00, 3.48900e-02, -3.20800e-02], + [-6.95000e-01, 3.19700e-01, 7.12200e-02, 2.45100e-02], + [-2.52600e-01, 5.14000e-02, 2.86500e-02, 1.19200e-02], + [-3.82400e-02, 6.61900e-03, 1.01800e-02, 1.20000e-03], + [ 1.76100e-03, -1.93000e-03, 1.88800e-03, 6.13500e-04]]) +# Reaction index: Chemkin #1840; RMG #94788 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), C5H5O2(14481); + +# Reaction 1839 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(14481) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.08900e+00, 1.00700e+00, -5.48400e-01, -1.30400e-01], + [ 7.84000e+00, 1.04900e+00, 5.38400e-03, 9.25400e-03], + [-3.85700e-01, 2.11000e-01, 2.43600e-02, 3.10900e-02], + [-2.12700e-01, 5.69800e-02, 2.05500e-02, 3.99400e-03], + [-9.00500e-02, 2.95500e-02, 1.89600e-02, -2.44400e-03], + [-5.77000e-02, 1.23500e-02, 9.07800e-03, 1.24000e-03]]) +# Reaction index: Chemkin #1841; RMG #94789 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), C5H5O2(14579); + +# Reaction 1840 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(14579) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.60800e+00, -4.25400e-01, -6.82100e-01, -1.13000e-01], + [ 7.50000e+00, 1.50600e+00, 3.36000e-02, -3.01600e-02], + [-5.14200e-01, 3.15800e-01, 7.06700e-02, 2.68800e-02], + [-2.21500e-01, 4.67800e-02, 2.81500e-02, 1.39500e-02], + [-4.13400e-02, 3.58300e-03, 1.03200e-02, 3.11000e-03], + [-3.26900e-03, -3.16300e-03, 2.69900e-03, 2.41000e-03]]) +# Reaction index: Chemkin #1842; RMG #94132 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), C5H5O2(16623); + +# Reaction 1841 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(16623) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.27900e+00, 1.79500e+00, -2.00500e-01, -5.95000e-02], + [ 8.37100e-02, 2.72300e-01, 1.76800e-03, 2.03700e-02], + [-2.74900e-01, 1.86200e-01, -2.68900e-03, 1.13900e-02], + [-1.66400e-01, 9.98700e-02, -3.01500e-03, 3.82900e-03], + [-7.34200e-02, 3.40700e-02, -4.12600e-03, -5.09100e-04], + [-2.93100e-02, 5.51400e-03, -2.48900e-03, -1.54100e-03]]) +# Reaction index: Chemkin #1843; RMG #94247 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1347); + +# Reaction 1842 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.56500e+01, 1.99800e+00, -1.65000e-03, -9.20900e-04], + [ 3.29500e+01, -1.44500e-03, -9.93800e-04, -5.46900e-04], + [-8.15500e-01, 1.17200e-03, 8.23400e-04, 4.69700e-04], + [-4.59900e-01, 5.99200e-04, 4.20100e-04, 2.38700e-04], + [-1.73500e-01, 3.47900e-04, 2.42000e-04, 1.35600e-04], + [-5.56900e-02, 5.22300e-04, 3.60500e-04, 1.99400e-04]]) +# Reaction index: Chemkin #1844; RMG #45040 +# PDep reaction: PDepNetwork #302 +# Flux pairs: C8H10O(1374), C8H10O(8046); + +# Reaction 1843 +chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8046) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.10900e+01, 1.75700e+00, -5.40400e-01, -7.35800e-03], + [ 2.55500e+01, 9.81100e-01, 1.05700e-01, -6.46700e-02], + [-2.86100e-01, 2.23400e-01, 5.41300e-02, 1.39400e-03], + [-3.08700e-01, 9.93300e-02, 2.22100e-02, 1.25100e-02], + [-2.76600e-01, 8.72000e-02, 1.32800e-02, -4.73000e-04], + [-1.94700e-01, 4.46400e-02, 1.26000e-02, -3.40100e-03]]) +# Reaction index: Chemkin #1845; RMG #95143 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(1397); + +# Reaction 1844 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.14500e+00, 1.32100e+00, -2.89900e-01, -6.55200e-02], + [ 2.93700e+00, 1.07400e+00, 1.08200e-01, 1.41700e-02], + [-7.93700e-01, 2.21200e-01, -2.54500e-02, 6.31100e-03], + [-2.62300e-01, 1.65100e-01, -8.18000e-03, 2.29100e-04], + [-1.75900e-01, 1.18100e-01, 7.17400e-03, 1.01300e-03], + [-1.40300e-01, 5.13100e-02, 3.98500e-03, -8.84800e-04]]) +# Reaction index: Chemkin #1846; RMG #95086 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(8037); + +# Reaction 1845 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(8037) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.42000e+00, 2.36800e+00, -9.19400e-03, -8.25100e-02], + [ 2.92100e+00, 6.71800e-01, 1.00000e-01, 7.11500e-02], + [-7.36800e-01, 1.80300e-01, -5.90200e-02, 1.45600e-02], + [-3.43200e-01, 1.47300e-01, -2.22400e-02, 2.11000e-04], + [-2.31700e-01, 8.20000e-02, 8.75100e-04, 4.07400e-03], + [-1.36600e-01, 3.09500e-02, -2.08500e-03, 1.62000e-04]]) +# Reaction index: Chemkin #1847; RMG #95145 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(1422); + +# Reaction 1846 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.52200e+00, 1.50200e+00, -4.34300e-01, -1.72400e-03], + [ 1.26500e+01, 1.40200e+00, 5.30100e-02, -4.94000e-02], + [-8.90400e-01, 3.36800e-01, 8.49500e-02, -1.60900e-02], + [-4.42800e-01, 2.56700e-02, 4.78800e-02, 1.09200e-02], + [-2.06200e-01, 1.04400e-02, 4.69800e-03, 5.95200e-03], + [-1.14000e-01, 3.02900e-02, -4.77100e-03, -1.43900e-03]]) +# Reaction index: Chemkin #1848; RMG #47543 +# PDep reaction: PDepNetwork #261 +# Flux pairs: C2H4(103), C8H10O(8046); C6H6O(1445), C8H10O(8046); + +# Reaction 1847 +chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8046) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.38600e+01, -1.51800e-01, -6.59400e-01, -8.58700e-02], + [ 2.05900e+01, 1.68700e+00, 3.17900e-01, -3.82100e-02], + [-5.19300e-01, 1.39700e-01, 1.42300e-01, 3.63200e-02], + [-4.11100e-01, -2.97900e-02, 2.37700e-02, 2.52900e-02], + [-2.05300e-01, 5.53000e-02, 7.77100e-03, 1.17100e-04], + [-1.01000e-01, 5.04900e-02, 1.32600e-02, -2.12900e-03]]) +# Reaction index: Chemkin #1849; RMG #47892 +# PDep reaction: PDepNetwork #508 +# Flux pairs: C8H10O(1884), C8H10O(8046); + +# Reaction 1848 +chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8046) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.90200e+00, 2.73600e+00, -2.96200e-01, -1.90100e-02], + [-2.35300e-02, 7.67100e-01, 6.35700e-02, -3.51100e-02], + [-2.00000e-01, 1.71100e-01, 5.22900e-02, -6.11900e-03], + [-2.75600e-01, 5.85100e-02, 3.96200e-02, 1.48500e-02], + [-2.40900e-01, 4.27000e-02, 1.99000e-02, 8.61800e-03], + [-1.63100e-01, 1.86400e-02, 9.51600e-03, 9.99000e-04]]) +# Reaction index: Chemkin #1850; RMG #95146 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(1890); + +# Reaction 1849 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(1890) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.39500e+00, -3.37000e-01, -2.86300e-01, -5.18200e-02], + [ 3.95200e+00, 1.26600e+00, 8.31200e-02, 3.72800e-02], + [-7.41100e-01, 2.67600e-01, -3.91800e-02, 7.94700e-03], + [-3.46200e-01, 1.62600e-01, 1.09600e-02, -6.28500e-03], + [-2.24300e-01, 8.79600e-02, 3.24900e-02, -3.90500e-03], + [-1.61000e-01, 2.39700e-02, 1.61300e-02, -1.14800e-03]]) +# Reaction index: Chemkin #1851; RMG #95148 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(8367); + +# Reaction 1850 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(8367) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.18500e+00, 1.12800e+00, -3.11500e-01, -6.20800e-02], + [ 3.11600e+00, 9.08900e-01, 1.37200e-01, 2.16300e-02], + [-6.74600e-01, 8.49400e-02, -8.57700e-03, 2.25000e-02], + [-1.84600e-01, 9.31200e-02, -7.05100e-03, 9.91700e-03], + [-1.32900e-01, 9.74300e-02, 1.35200e-03, 6.85400e-03], + [-1.23300e-01, 5.63000e-02, -4.25800e-03, 2.05800e-03]]) +# Reaction index: Chemkin #1852; RMG #95147 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(8231); + +# Reaction 1851 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(8231) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.13700e+00, 2.91500e+00, -2.54100e-01, -8.47600e-02], + [ 2.90000e+00, 6.62800e-01, 2.30300e-01, -7.93300e-03], + [-5.89400e-01, -5.29900e-02, 4.84400e-02, 1.59900e-02], + [-2.34800e-01, 7.47300e-03, 2.00100e-02, 1.41800e-02], + [-1.93800e-01, 4.19700e-02, 1.15800e-02, 1.36000e-02], + [-1.27900e-01, 2.38100e-02, -4.19200e-03, 8.63400e-03]]) +# Reaction index: Chemkin #1853; RMG #94790 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1326); + +# Reaction 1852 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.56000e+01, 1.88100e+00, -7.59300e-02, -3.62000e-02], + [ 2.78000e+01, -4.21100e-02, -2.29800e-02, -7.23200e-03], + [-2.80700e-01, -5.50700e-02, -3.17400e-02, -1.17600e-02], + [-2.69300e-01, -2.02200e-02, -1.06200e-02, -2.92500e-03], + [-1.48200e-01, 1.48300e-03, 2.25300e-03, 2.20400e-03], + [-5.98200e-02, 8.85200e-03, 6.01900e-03, 3.09100e-03]]) +# Reaction index: Chemkin #1854; RMG #94791 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1347); + +# Reaction 1853 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.49600e+01, 1.96500e+00, -2.25800e-02, -1.10900e-02], + [ 4.10100e+01, -5.26400e-02, -3.41000e-02, -1.66100e-02], + [-7.31700e-01, -2.89300e-02, -1.84300e-02, -8.66400e-03], + [-5.87700e-01, -1.55200e-02, -9.55500e-03, -4.14800e-03], + [-3.28200e-01, -4.48100e-03, -2.42300e-03, -6.92500e-04], + [-1.55200e-01, 4.10200e-03, 2.96300e-03, 1.74600e-03]]) +# Reaction index: Chemkin #1855; RMG #95013 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: O2(16), C5H5O4(16667); C5H5O2(16623), C5H5O4(16667); + +# Reaction 1854 +chebyshev_reaction('O2(16) + C5H5O2(16623) (+ M) <=> C5H5O4(16667) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.12500e+01, 1.20500e+00, -1.82100e-01, -1.54900e-05], + [-1.12800e+00, 7.66000e-01, 1.02600e-01, -3.82700e-02], + [-2.99200e-01, 5.40300e-02, 6.18700e-02, 1.45500e-02], + [-3.91400e-02, -4.58300e-02, 5.55500e-04, 1.05900e-02], + [-2.37400e-02, -1.02800e-02, -4.34500e-03, 1.47000e-03], + [-3.46000e-02, 3.33000e-03, 1.84300e-03, 7.11600e-04]]) +# Reaction index: Chemkin #1856; RMG #95033 +# PDep reaction: PDepNetwork #1239 +# Flux pairs: C8H10O(8046), C8H10O(4557); + +# Reaction 1855 +chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(4557) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.37600e-01, 3.42000e+00, -9.84900e-02, -8.03900e-03], + [ 3.01300e+00, 5.94600e-01, 9.34000e-02, -1.29900e-03], + [-4.34000e-01, -3.05500e-02, 1.28900e-02, 5.58800e-03], + [-3.48300e-03, -4.34100e-02, -9.26200e-03, 1.05900e-03], + [-4.95100e-03, -2.27800e-03, -7.02700e-03, 6.65300e-04], + [-3.18200e-02, 1.20900e-02, -4.46200e-03, 1.48500e-04]]) +# Reaction index: Chemkin #1857; RMG #95910 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), CdCCdCCJdO(406); + +# Reaction 1856 +chebyshev_reaction('C6H8O(1809) (+ M) <=> R1_44(40) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.62300e+01, 5.53600e-01, -4.20400e-01, -5.62500e-02], + [ 3.02400e+01, 6.72100e-01, 3.78400e-02, -1.69500e-02], + [-3.31400e-01, 1.52300e-02, 3.34300e-02, -1.72100e-03], + [-2.86400e-01, -5.81500e-02, 8.73800e-03, 9.28600e-03], + [-1.92200e-01, -2.05400e-02, -2.64200e-03, 5.75900e-03], + [-1.25300e-01, 9.45800e-03, -8.35900e-04, 1.74300e-04]]) +# Reaction index: Chemkin #1858; RMG #39957 +# PDep reaction: PDepNetwork #230 +# Flux pairs: R1_44(40), C6H8O(7194); C5H5O(1326), C6H8O(7194); + +# Reaction 1857 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.12400e+01, -1.20100e+00, -3.85900e-01, -1.98700e-02], + [ 2.69400e-01, 1.19800e+00, -2.84100e-02, -2.15800e-02], + [-4.29400e-01, 3.54300e-01, -8.82000e-04, -1.71300e-02], + [-3.31900e-01, 5.70700e-02, 4.96100e-03, -2.85000e-03], + [-1.44200e-01, -9.71300e-03, 5.99400e-03, 1.10100e-03], + [-3.78200e-02, -1.10500e-02, 3.62000e-03, 9.26200e-04]]) +# Reaction index: Chemkin #1859; RMG #39987 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(7194); + +# Reaction 1858 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.71000e+00, 2.72100e-02, -2.94700e-01, -8.59500e-03], + [ 2.59200e+00, 1.51400e+00, -1.14900e-01, -6.89700e-02], + [-5.42800e-01, 4.87900e-01, 2.26200e-02, 1.66400e-02], + [-5.16200e-01, 1.16700e-01, 5.61200e-05, -1.07700e-02], + [-2.15900e-01, 5.28400e-02, 3.26200e-02, 1.68800e-04], + [-6.77500e-02, 1.50100e-02, 1.74700e-02, 6.52600e-03]]) +# Reaction index: Chemkin #1860; RMG #40017 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(7194); + +# Reaction 1859 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.50500e+00, -2.59300e-01, -1.92200e-01, 1.86900e-02], + [ 6.02400e+00, 1.14700e+00, -2.39500e-01, -9.22500e-02], + [-9.39200e-02, 5.48600e-01, 6.79200e-02, 9.54100e-03], + [-4.34200e-01, 1.10000e-01, 3.39400e-03, 1.12500e-02], + [-2.93900e-01, 4.84400e-02, 6.05100e-03, -1.16200e-02], + [-1.21300e-01, 3.48300e-02, 2.48800e-02, 2.19200e-03]]) +# Reaction index: Chemkin #1861; RMG #40047 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(7194); + +# Reaction 1860 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.73900e+00, -2.53200e-01, -1.95700e-01, 1.82900e-02], + [ 5.75900e+00, 1.15800e+00, -2.36000e-01, -9.24700e-02], + [-8.18700e-02, 5.46100e-01, 6.76200e-02, 1.06700e-02], + [-4.56200e-01, 1.08700e-01, 2.13200e-03, 1.03000e-02], + [-2.97500e-01, 4.93100e-02, 7.08400e-03, -1.15400e-02], + [-1.15600e-01, 3.45100e-02, 2.51400e-02, 2.61000e-03]]) +# Reaction index: Chemkin #1862; RMG #40077 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), C6H8O(7194); + +# Reaction 1861 +chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.02500e+00, -7.67600e-01, -2.58900e-01, 4.89700e-04], + [ 1.45400e+01, 1.21600e+00, -1.05300e-01, -4.87800e-02], + [-5.97100e-01, 3.62800e-01, 7.85700e-03, -5.35000e-03], + [-3.46700e-01, 1.25100e-01, 4.49800e-03, 3.39900e-03], + [-1.16000e-01, 7.10700e-02, 1.15300e-02, -2.11900e-03], + [-3.27800e-02, 3.47300e-02, 1.58000e-02, -1.19100e-03]]) +# Reaction index: Chemkin #1863; RMG #40283 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(7194); + +# Reaction 1862 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.10900e+00, 6.92000e-01, -1.58300e-01, 9.84700e-03], + [ 4.05100e+00, 8.11900e-01, -9.05500e-02, -3.08000e-02], + [-4.09900e-01, 3.15100e-01, 1.08000e-02, -1.43000e-02], + [-2.13300e-01, 1.20600e-01, 1.37200e-02, 1.12600e-03], + [-1.38100e-01, 7.29000e-02, 4.51800e-03, 1.62800e-03], + [-9.43900e-02, 4.85300e-02, 4.55600e-03, -7.80700e-04]]) +# Reaction index: Chemkin #1864; RMG #96369 +# PDep reaction: PDepNetwork #1276 +# Flux pairs: C6H8O(7194), C6H8O(4569); + +# Reaction 1863 +chebyshev_reaction('C6H8O(7194) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.34000e+01, -1.18500e+00, 5.54100e-02, 8.17000e-02], + [ 2.03000e+01, 2.03900e+00, 1.19200e-01, -1.42700e-02], + [-8.22000e-01, -1.45100e-01, -2.60600e-01, -1.28200e-02], + [-7.88500e-01, -2.37300e-01, -7.66700e-02, 5.51500e-02], + [-2.03600e-01, 1.04500e-01, 5.41800e-02, -1.74000e-03], + [-4.96500e-02, 1.48600e-02, -6.25200e-02, -6.80900e-02]]) +# Reaction index: Chemkin #1865; RMG #46218 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(7194); + +# Reaction 1864 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.43300e+00, -1.41000e+00, -1.48700e-01, 7.16900e-02], + [ 1.53300e+01, 1.84800e+00, 1.96100e-01, 1.08700e-01], + [-3.87700e-01, 4.38500e-01, -5.01400e-02, -2.38000e-02], + [-5.82100e-01, -9.05700e-02, -1.27100e-01, -7.50500e-02], + [-2.84700e-01, -7.36400e-02, -4.18400e-02, -2.01500e-02], + [-5.62800e-02, 4.46000e-02, 3.36500e-02, 1.62800e-02]]) +# Reaction index: Chemkin #1866; RMG #76926 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), C6H8O(7194); + +# Reaction 1865 +chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.76700e+00, 5.29600e-02, -1.74500e-01, -5.91700e-02], + [ 1.72300e+01, 6.02500e-01, 1.01100e-03, 1.86600e-02], + [-1.44000e-01, 2.99600e-01, -5.01600e-02, -9.44700e-03], + [-2.11700e-01, 1.80300e-01, -3.92500e-03, -6.85600e-03], + [-1.67700e-01, 7.95400e-02, 1.48900e-02, -1.36100e-05], + [-9.64000e-02, 1.83300e-02, 8.69500e-03, 2.19100e-03]]) +# Reaction index: Chemkin #1867; RMG #78152 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), C6H8O(7194); + +# Reaction 1866 +chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.53500e+00, 1.20100e+00, 8.83500e-02, -8.35400e-02], + [ 1.40300e+01, -9.32000e-02, 7.22400e-02, 9.00300e-02], + [-2.39500e-01, 1.79600e-01, -9.00300e-02, 1.35900e-02], + [-3.06300e-01, 2.31100e-01, -2.40900e-02, -1.79600e-02], + [-2.30400e-01, 1.22400e-01, 1.82700e-02, -9.71000e-03], + [-1.15500e-01, 2.76300e-02, 1.60200e-02, 1.41400e-03]]) +# Reaction index: Chemkin #1868; RMG #79330 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(7194); + +# Reaction 1867 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.37800e+01, 1.10300e+00, -4.86100e-01, -8.15500e-02], + [ 2.02300e+01, 5.46700e-01, 1.26700e-01, 3.06300e-02], + [-3.87800e+00, 2.42100e-01, 1.12600e-01, 3.59700e-02], + [-9.75100e-01, -3.01400e-01, -6.77900e-02, -7.64800e-04], + [-2.24300e-01, -2.35600e-01, -5.46100e-02, -1.13700e-02], + [-2.43600e-04, -6.24500e-02, -1.51800e-02, -6.86600e-03]]) +# Reaction index: Chemkin #1869; RMG #80438 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(7194); + +# Reaction 1868 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31700e+01, 2.97000e+00, -4.66600e-01, -9.52800e-02], + [ 1.28200e+01, 3.72100e-01, 1.50800e-01, 1.79300e-02], + [-3.82400e+00, 1.91700e-01, 1.08000e-01, 3.94600e-02], + [-1.04900e+00, -2.82400e-01, -9.61700e-02, 7.85100e-03], + [-2.59900e-01, -2.00300e-01, -8.19500e-02, -7.09400e-03], + [ 1.69500e-03, -3.71600e-02, -2.49400e-02, -1.00900e-02]]) +# Reaction index: Chemkin #1870; RMG #80870 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(7194); + +# Reaction 1869 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.04500e+01, 3.00300e+00, -4.53800e-01, -9.45100e-02], + [ 1.03800e+01, 4.14800e-01, 1.66700e-01, 1.82000e-02], + [-4.06600e+00, 2.10600e-01, 1.14200e-01, 3.87500e-02], + [-1.03300e+00, -2.68700e-01, -9.17300e-02, 7.44300e-03], + [-2.61100e-01, -1.89300e-01, -7.81200e-02, -7.10800e-03], + [-2.55400e-02, -3.40500e-02, -2.30100e-02, -9.24000e-03]]) +# Reaction index: Chemkin #1871; RMG #81371 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(7194); + +# Reaction 1870 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.41900e+01, 2.96200e+00, -4.69500e-01, -9.54300e-02], + [ 1.37400e+01, 3.62100e-01, 1.47200e-01, 1.78900e-02], + [-3.69900e+00, 1.87200e-01, 1.06500e-01, 3.96300e-02], + [-1.02100e+00, -2.85500e-01, -9.72000e-02, 7.92700e-03], + [-2.94900e-01, -2.02700e-01, -8.27900e-02, -7.11100e-03], + [-3.32300e-02, -3.76500e-02, -2.53000e-02, -1.03100e-02]]) +# Reaction index: Chemkin #1872; RMG #96419 +# PDep reaction: PDepNetwork #1276 +# Flux pairs: C6H8O(7194), C6H8O(7508); + +# Reaction 1871 +chebyshev_reaction('C6H8O(7194) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.77300e+01, 1.59600e+00, 2.44100e-02, 1.13800e-01], + [ 2.61100e+01, 1.89500e+00, -1.62900e-02, -1.14400e-01], + [-1.71800e+00, -3.77300e-01, -9.24700e-02, 9.86400e-02], + [-6.62300e-01, -5.21100e-02, 3.51700e-02, 2.59800e-02], + [-1.41800e-01, -1.71000e-02, -7.83200e-02, -6.34200e-02], + [-3.10300e-02, 7.25900e-03, -1.05700e-02, -3.43900e-04]]) +# Reaction index: Chemkin #1873; RMG #96427 +# PDep reaction: PDepNetwork #1276 +# Flux pairs: C6H8O(7194), R1_44(40); C6H8O(7194), C5H5O(1347); + +# Reaction 1872 +chebyshev_reaction('C6H8O(7194) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.52800e+01, 1.90600e+00, -5.30400e-02, -1.95100e-02], + [ 3.35000e+01, 5.31900e-04, 1.70900e-03, 1.93500e-03], + [-1.86200e+00, 1.24300e-01, 6.64000e-02, 2.13900e-02], + [-7.10900e-01, 1.73800e-02, 8.98100e-03, 2.59800e-03], + [-8.01800e-02, -6.28100e-02, -3.01700e-02, -6.69900e-03], + [ 4.21200e-02, -1.98500e-02, -1.00700e-02, -2.81300e-03]]) +# Reaction index: Chemkin #1874; RMG #96428 +# PDep reaction: PDepNetwork #1276 +# Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1786); + +# Reaction 1873 +chebyshev_reaction('C6H8O(7194) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.17900e+01, 1.65700e+00, -1.81500e-01, -5.91500e-02], + [ 2.57400e+01, 2.12200e-01, 1.25600e-01, 5.06800e-02], + [-3.27700e+00, 2.19700e-01, 9.31300e-02, 1.36700e-02], + [-9.58500e-01, -7.59000e-02, -3.41500e-02, -6.08000e-03], + [-2.29200e-01, -9.43400e-02, -2.93800e-02, 4.65500e-03], + [-5.22300e-02, 1.20100e-02, -4.53100e-04, -4.65800e-03]]) +# Reaction index: Chemkin #1875; RMG #96429 +# PDep reaction: PDepNetwork #1276 +# Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1325); + +# Reaction 1874 +chebyshev_reaction('C6H8O(7194) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.50400e+01, 1.78500e+00, -1.20900e-01, -4.43800e-02], + [ 2.77300e+01, 1.76900e-01, 1.04700e-01, 4.22300e-02], + [-2.72600e+00, 1.01500e-01, 4.46100e-02, 7.44000e-03], + [-9.86800e-01, -3.70400e-02, -1.71600e-02, -3.50600e-03], + [-2.63200e-01, -4.51000e-02, -1.61900e-02, 4.62900e-04], + [-2.82100e-02, 1.91100e-03, -3.37100e-03, -4.24500e-03]]) +# Reaction index: Chemkin #1876; RMG #96430 +# PDep reaction: PDepNetwork #1276 +# Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1777); + +# Reaction 1875 +chebyshev_reaction('C6H8O(7194) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.50400e+01, 1.53100e+00, -2.52900e-01, -8.52900e-02], + [ 2.64200e+01, 2.73300e-01, 1.54500e-01, 5.63800e-02], + [-3.52000e+00, 1.67700e-01, 7.01400e-02, 1.20600e-02], + [-1.07200e+00, -1.26600e-01, -5.53900e-02, -8.23800e-03], + [-3.59700e-01, -9.98000e-02, -3.65700e-02, -3.70000e-04], + [-9.77900e-02, -1.02300e-02, -1.11500e-02, -6.01600e-03]]) +# Reaction index: Chemkin #1877; RMG #84072 +# PDep reaction: PDepNetwork #974 +# Flux pairs: C5H6O3(1630), C5H5O4(14916); O2(16), OH_rad(18); + +# Reaction 1876 +chebyshev_reaction('O2(16) + C5H6O3(1630) (+ M) <=> OH_rad(18) + C5H5O4(14916) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.08500e+00, -1.57300e-06, -1.09700e-06, -6.19500e-07], + [ 9.49900e+00, -3.66800e-07, -2.56000e-07, -1.44500e-07], + [ 1.44600e-01, -4.48100e-07, -3.12700e-07, -1.76500e-07], + [ 5.00500e-02, -2.24900e-07, -1.57000e-07, -8.86100e-08], + [ 2.31400e-02, -1.32900e-07, -9.27400e-08, -5.23500e-08], + [ 1.08900e-02, -7.46500e-08, -5.20900e-08, -2.94100e-08]]) +# Reaction index: Chemkin #1878; RMG #95016 +# PDep reaction: PDepNetwork #1237 +# Flux pairs: O2(16), C5H5O4(14916); C5H5O2(16623), C5H5O4(14916); + +# Reaction 1877 +chebyshev_reaction('O2(16) + C5H5O2(16623) (+ M) <=> C5H5O4(14916) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 9.91200e+00, 1.22400e+00, -1.59800e-01, -1.32200e-03], + [-9.49200e-01, 8.42700e-01, 1.06200e-01, -2.96600e-02], + [-3.60800e-01, 7.36200e-03, 7.14500e-02, 2.27700e-02], + [-9.57000e-02, -6.43200e-02, -6.82600e-03, 1.13700e-02], + [-5.15600e-02, -1.29700e-02, -1.00500e-02, -1.73500e-03], + [-2.94300e-02, -6.46900e-04, -2.15500e-03, -1.62800e-03]]) +# Reaction index: Chemkin #1879; RMG #97172 +# PDep reaction: PDepNetwork #1283 +# Flux pairs: C5H5O4(14916), C5H5O4(16667); + +# Reaction 1878 +chebyshev_reaction('C5H5O4(14916) (+ M) <=> C5H5O4(16667) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.09100e+01, 3.96200e+00, -2.58600e-02, -1.39900e-02], + [ 2.39700e+01, 1.97200e-02, 1.30600e-02, 6.63600e-03], + [-1.69300e+00, -5.23300e-03, -3.31800e-03, -1.52300e-03], + [-3.36200e-01, -3.71400e-04, -3.05900e-04, -2.19000e-04], + [-2.60800e-01, 4.30500e-03, 2.93000e-03, 1.57300e-03], + [-1.84500e-01, 2.40200e-03, 1.68400e-03, 9.59100e-04]]) +# Reaction index: Chemkin #1880; RMG #96912 +# PDep reaction: PDepNetwork #1281 +# Flux pairs: O2(16), C8H11O3(15); C8H11O(14), C8H11O3(15); + +# Reaction 1879 +chebyshev_reaction('O2(16) + C8H11O(14) (+ M) <=> C8H11O3(15) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.07200e+01, 1.84100e+00, -9.93000e-02, -4.45600e-02], + [-4.54200e-01, 1.00900e-01, 5.90400e-02, 2.26100e-02], + [-1.22600e-01, -1.51100e-03, 1.76400e-03, 3.38700e-03], + [-1.67500e-01, 3.10500e-02, 1.82500e-02, 7.12700e-03], + [-1.16800e-01, 1.81800e-02, 1.13800e-02, 5.09300e-03], + [-2.89100e-02, -1.20100e-03, -3.64700e-04, 2.39400e-04]]) +# Reaction index: Chemkin #1881; RMG #96946 +# Template reaction: H_Abstraction +# Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2O2(28), hydroperoxyl(17); +# From training reaction 37 used for H2O2;OOC +# Exact match found for rate rule [H2O2;OOC] +# Euclidian distance = 0 +# Multiplied by reaction path degeneracy 2.0 +# family: H_Abstraction + +# Reaction 1880 +reaction('H2O2(28) + NC3H7O2(178) <=> hydroperoxyl(17) + NC3H7O2H(179)', [1.840000e-01, 3.96, 6.63]) +# Reaction index: Chemkin #1882; RMG #96977 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R + +# Reaction 1881 +reaction('OH_rad(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2847)', [9.445080e+09, 0.509, 0.0]) +# Reaction index: Chemkin #1883; RMG #20324 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(3480), C8H12O2(2847); +# Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1882 +reaction('hydroperoxyl(17) + C8H11O2(3480) <=> O2(16) + C8H12O2(2847)', [2.998541e-04, 4.539, 18.834]) +# Reaction index: Chemkin #1884; RMG #20360 +# PDep reaction: PDepNetwork #232 +# Flux pairs: C8H12O2(2847), H_rad(19); C8H12O2(2847), C8H11O2(3480); + +# Reaction 1883 +chebyshev_reaction('C8H12O2(2847) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.31700e+01, 5.49900e-01, -7.75300e-03, 1.96900e-02], + [ 1.87700e+01, 6.56300e-01, -6.57200e-02, 8.47900e-03], + [-7.41100e-01, 3.92200e-01, -1.51600e-02, -2.00200e-02], + [-4.76600e-01, 1.72900e-01, 1.00500e-02, -1.19200e-02], + [-2.96400e-01, 6.02900e-02, 1.62700e-02, -3.19400e-03], + [-1.60500e-01, 7.01400e-03, 1.24900e-02, 1.03000e-03]]) +# Reaction index: Chemkin #1885; RMG #20612 +# PDep reaction: PDepNetwork #233 +# Flux pairs: C8H12O2(2871), H_rad(19); C8H12O2(2871), C8H11O2(3480); + +# Reaction 1884 +chebyshev_reaction('C8H12O2(2871) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.25800e+01, 1.79400e-01, -2.11400e-01, -4.57800e-02], + [ 1.80800e+01, 8.07600e-01, 2.16100e-03, 1.90900e-02], + [-8.14500e-01, 3.84600e-01, -7.95100e-03, -1.15100e-02], + [-5.18000e-01, 2.15800e-01, 3.36100e-02, -7.94200e-03], + [-2.85100e-01, 8.61300e-02, 3.19800e-02, 7.87900e-04], + [-1.49200e-01, 6.71800e-03, 1.40100e-02, 2.49500e-03]]) +# Reaction index: Chemkin #1886; RMG #20840 +# PDep reaction: PDepNetwork #219 +# Flux pairs: C8H12O2(3210), H_rad(19); C8H12O2(3210), C8H11O2(3480); + +# Reaction 1885 +chebyshev_reaction('C8H12O2(3210) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.11600e+01, -6.98200e-01, -3.01000e-01, -5.63300e-02], + [ 1.82100e+01, 8.11500e-01, 2.45600e-01, 1.82200e-02], + [-3.79400e-01, -4.42200e-02, 9.08300e-03, 3.37600e-02], + [-2.74500e-01, 1.36600e-02, -1.64300e-02, 5.18700e-03], + [-1.86400e-01, 4.94800e-02, 2.55500e-03, 9.89900e-04], + [-1.28400e-01, 2.02100e-02, -5.27300e-04, 1.36800e-03]]) +# Reaction index: Chemkin #1887; RMG #21410 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); PB8(20), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + +# Reaction 1886 +reaction('C8H11O2(3480) + PB8(20) <=> 2BF(1) + C8H12O2(2847)', [1.707650e+13, 0.0, 2.354]) +# Reaction index: Chemkin #1888; RMG #21417 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); PB9(21), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1887 +reaction('C8H11O2(3480) + PB9(21) <=> 2BF(1) + C8H12O2(2847)', [3.415300e+13, 0.0, 0.761]) +# Reaction index: Chemkin #1889; RMG #21424 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); PB10(22), 2BF(1); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1888 +reaction('C8H11O2(3480) + PB10(22) <=> 2BF(1) + C8H12O2(2847)', [3.415300e+13, 0.0, 0.876]) +# Reaction index: Chemkin #1890; RMG #21431 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); C8H13O(1335), 2BF(1); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1889 +reaction('C8H11O2(3480) + C8H13O(1335) <=> 2BF(1) + C8H12O2(2847)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1891; RMG #22768 +# PDep reaction: PDepNetwork #238 +# Flux pairs: C8H12O2(3189), H_rad(19); C8H12O2(3189), C8H11O2(3480); + +# Reaction 1890 +chebyshev_reaction('C8H12O2(3189) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.56400e+00, 1.26600e+00, -2.97500e-01, -5.73100e-02], + [ 5.13200e+00, 7.80700e-01, 2.58600e-01, 1.37000e-02], + [-7.19300e-01, -7.19000e-02, 2.44300e-02, 3.18800e-02], + [-3.30300e-01, -1.63300e-02, -6.36200e-03, 4.64800e-03], + [-1.78300e-01, 2.57200e-02, 8.66700e-03, 4.96000e-04], + [-1.18400e-01, 3.58400e-03, 3.34600e-03, 1.21800e-03]]) +# Reaction index: Chemkin #1892; RMG #23048 +# PDep reaction: PDepNetwork #239 +# Flux pairs: C8H12O2(3601), H_rad(19); C8H12O2(3601), C8H11O2(3480); + +# Reaction 1891 +chebyshev_reaction('C8H12O2(3601) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.55300e+00, 1.16600e+00, -3.23900e-01, -5.57800e-02], + [ 9.48000e+00, 8.08800e-01, 2.46200e-01, 1.94500e-03], + [-6.80200e-01, -1.50900e-02, 4.60800e-02, 3.11700e-02], + [-4.02800e-01, -9.74100e-03, 1.92600e-03, 8.84300e-03], + [-2.59400e-01, 1.67800e-02, 6.09600e-03, 1.45100e-03], + [-1.41500e-01, -9.91600e-04, 1.44500e-03, 9.90500e-04]]) +# Reaction index: Chemkin #1893; RMG #24323 +# PDep reaction: PDepNetwork #270 +# Flux pairs: C8H12O2(3525), H_rad(19); C8H12O2(3525), C8H11O2(3480); + +# Reaction 1892 +chebyshev_reaction('C8H12O2(3525) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46000e+01, -1.04800e+00, -3.82100e-01, -3.21500e-02], + [ 1.91200e+01, 1.58300e+00, -5.20200e-02, -3.18400e-02], + [-7.29800e-01, 5.16700e-01, 3.59300e-02, -2.57700e-02], + [-3.47600e-01, 1.36200e-01, 5.02700e-02, 7.87800e-03], + [-1.82000e-01, 3.49800e-02, 2.20300e-02, 9.68500e-03], + [-1.52800e-01, 1.34400e-02, 7.44200e-03, -1.06700e-03]]) +# Reaction index: Chemkin #1894; RMG #25580 +# PDep reaction: PDepNetwork #274 +# Flux pairs: C8H12O2(4192), H_rad(19); C8H12O2(4192), C8H11O2(3480); + +# Reaction 1893 +chebyshev_reaction('C8H12O2(4192) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74100e+01, -1.72600e+00, -6.07900e-01, -1.15200e-02], + [ 1.87500e+01, 1.90600e+00, 4.19900e-02, -2.09400e-02], + [-9.56100e-01, 2.10300e-01, 3.71600e-02, -2.57000e-03], + [-4.73400e-01, -6.33600e-02, 3.15700e-02, 3.72900e-03], + [-1.85300e-01, -1.57000e-02, 1.23700e-02, 9.33700e-03], + [-1.00300e-01, 2.54700e-02, -4.82200e-03, 3.09600e-03]]) +# Reaction index: Chemkin #1895; RMG #35172 +# Template reaction: H_Abstraction +# Flux pairs: hydroperoxyl(17), H2O2(28); C8H12O2(2847), C8H11O2(3480); +# Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1894 +reaction('hydroperoxyl(17) + C8H12O2(2847) <=> H2O2(28) + C8H11O2(3480)', [4.486829e+03, 2.72, 5.911]) +# Reaction index: Chemkin #1896; RMG #35564 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_3(8), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1895 +reaction('2BF_radical_3(8) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847)', [3.415300e+13, 0.0, 6.018]) +# Reaction index: Chemkin #1897; RMG #35571 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1422); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1896 +reaction('2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.118]) +# Reaction index: Chemkin #1898; RMG #35975 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_0(2), C8H10O(1374); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1897 +reaction('2BF_radical_0(2) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.73]) +# Reaction index: Chemkin #1899; RMG #35979 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1374); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1898 +reaction('2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847)', [2.169000e+13, 0.0, 11.717]) +# Reaction index: Chemkin #1900; RMG #42656 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2847); +# Estimated from node Root_Ext-1R!H-R + +# Reaction 1899 +reaction('C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2847) + C8H12O2(2847)', [9.445080e+09, 0.509, 0.0]) +# Reaction index: Chemkin #1901; RMG #48930 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); C2H5(127), C2H4(103); +# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +# Multiplied by reaction path degeneracy 3.0 + +# Reaction 1900 +reaction('C2H5(127) + C8H11O2(3480) <=> C2H4(103) + C8H12O2(2847)', [7.230000e+13, 0.0, 3.158]) +# Reaction index: Chemkin #1902; RMG #49034 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1901 +reaction('2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.92]) +# Reaction index: Chemkin #1903; RMG #49035 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1397); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1902 +reaction('2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.634]) +# Reaction index: Chemkin #1904; RMG #51808 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); NC3H7(175), C3H6(177); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1903 +reaction('NC3H7(175) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.594]) +# Reaction index: Chemkin #1905; RMG #51815 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C8H12O2(2847); IC3H7(176), C3H6(177); +# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +# Multiplied by reaction path degeneracy 6.0 + +# Reaction 1904 +reaction('IC3H7(176) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847)', [4.338000e+13, 0.0, 11.568]) +# Reaction index: Chemkin #1906; RMG #57367 +# PDep reaction: PDepNetwork #760 +# Flux pairs: C7H12O(3335), C8H11O2(3480); CO(108), H_rad(19); + +# Reaction 1905 +chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.50600e+01, -2.03200e+00, -1.46600e-01, -4.69700e-02], + [ 2.62400e+01, 5.14800e-01, 7.40000e-02, 5.38600e-02], + [ 9.17200e-04, 1.96500e-01, -5.64800e-02, -2.99900e-03], + [-4.75400e-01, 1.77400e-01, -1.17600e-02, -2.51300e-03], + [-2.52800e-01, 1.08200e-01, 2.40000e-03, -2.88700e-03], + [-5.13500e-02, 4.85300e-02, 2.02700e-03, -4.56400e-03]]) +# Reaction index: Chemkin #1907; RMG #62480 +# PDep reaction: PDepNetwork #798 +# Flux pairs: C8H10O(1422), C8H11O2(3480); H2O(27), H_rad(19); + +# Reaction 1906 +chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.73100e+01, -1.21300e+00, -3.85500e-01, -6.09600e-02], + [ 2.23800e+01, 1.09700e+00, 2.24000e-01, -8.55200e-03], + [-2.53900e-01, -3.16600e-02, 4.45500e-02, 9.73600e-03], + [-4.04600e-01, -7.18300e-02, 1.28200e-02, 2.23100e-02], + [-2.30200e-01, 7.84700e-03, -1.65200e-03, 6.94900e-03], + [-1.06100e-01, 3.35400e-02, 2.93600e-03, -4.44900e-03]]) +# Reaction index: Chemkin #1908; RMG #66603 +# Template reaction: Disproportionation +# Flux pairs: C8H11O2(3480), C7H12O(3335); C7H13O(10279), C8H12O2(2847); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1907 +reaction('C7H13O(10279) + C8H11O2(3480) <=> C7H12O(3335) + C8H12O2(2847)', [1.810000e+13, 0.0, 5.258]) +# Reaction index: Chemkin #1909; RMG #90874 +# PDep reaction: PDepNetwork #1175 +# Flux pairs: C8H12O2(3499), H_rad(19); C8H12O2(3499), C8H11O2(3480); + +# Reaction 1908 +chebyshev_reaction('C8H12O2(3499) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.83200e+01, -5.23700e-01, -3.74000e-01, -4.71300e-02], + [ 1.93800e+01, 1.15000e+00, 1.29000e-01, 2.84800e-02], + [-5.49500e-01, 1.73900e-01, -5.06800e-02, 3.45700e-02], + [-3.66500e-01, 9.62200e-02, -2.74000e-02, -2.23000e-03], + [-2.03400e-01, 4.85000e-02, 1.86500e-02, -8.21000e-03], + [-1.20500e-01, -6.74200e-03, 1.91200e-02, -3.59200e-03]]) +# Reaction index: Chemkin #1910; RMG #96914 +# PDep reaction: PDepNetwork #1281 +# Flux pairs: C8H11O(14), C8H11O2(3480); O2(16), O(26); + +# Reaction 1909 +chebyshev_reaction('O2(16) + C8H11O(14) (+ M) <=> O(26) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.26100e+01, -1.51800e-01, -9.49200e-02, -4.28700e-02], + [ 4.11600e-02, 1.03700e-01, 6.09700e-02, 2.36200e-02], + [-7.93000e-03, -4.34400e-03, 9.61500e-05, 2.75700e-03], + [ 1.49300e-02, 2.73800e-02, 1.61800e-02, 6.42100e-03], + [ 8.84700e-03, 1.59900e-02, 1.01600e-02, 4.69000e-03], + [-1.15300e-03, -1.51000e-03, -5.88300e-04, 1.10500e-04]]) +# Reaction index: Chemkin #1911; RMG #96928 +# PDep reaction: PDepNetwork #1282 +# Flux pairs: C8H11O3(15), O(26); C8H11O3(15), C8H11O2(3480); + +# Reaction 1910 +chebyshev_reaction('C8H11O3(15) (+ M) <=> O(26) + C8H11O2(3480) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.34000e+00, 9.03300e-01, -1.46800e-01, -2.09400e-04], + [ 2.88900e+00, 9.38500e-01, -1.04500e-02, -3.86000e-02], + [-3.76400e-01, 1.70000e-01, 9.45200e-02, -1.94800e-03], + [-1.38800e-01, -1.17800e-02, 4.26500e-02, 1.63600e-02], + [-6.90300e-02, -1.00700e-02, 7.80400e-03, 9.06200e-03], + [-2.38900e-02, -1.20600e-02, -1.97300e-03, 3.34300e-03]]) +# Reaction index: Chemkin #1912; RMG #97322 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_2(6), 2BF(1); +# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1911 +reaction('2BF_radical_2(6) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) +# Reaction index: Chemkin #1913; RMG #97323 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_1(4), 2BF(1); +# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1912 +reaction('2BF_radical_1(4) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) +# Reaction index: Chemkin #1914; RMG #97324 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_3(8), 2BF(1); +# Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1913 +reaction('2BF_radical_3(8) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [7.856017e-11, 6.375, -0.46]) +# Reaction index: Chemkin #1915; RMG #97325 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_0(2), 2BF(1); +# Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 1914 +reaction('2BF_radical_0(2) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [6.500000e-03, 4.245, 7.2]) +# Reaction index: Chemkin #1916; RMG #97326 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(10), 2BF(1); +# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +# Euclidian distance = 2.8284271247461903 +# family: H_Abstraction + +# Reaction 1915 +reaction('C8H11O(10) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1917; RMG #97327 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(12), 2BF(1); +# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +# Euclidian distance = 2.8284271247461903 +# family: H_Abstraction + +# Reaction 1916 +reaction('C8H11O(12) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1918; RMG #97328 +# Template reaction: H_Abstraction +# Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(14), 2BF(1); +# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1917 +reaction('C8H11O(14) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1919; RMG #98009 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H + +# Reaction 1918 +reaction('H_rad(19) + C8H13O2(2658) <=> H2(23) + C8H12O2(2847)', [9.040000e+11, 0.0, 0.0]) +# Reaction index: Chemkin #1920; RMG #98231 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2871); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1919 +reaction('C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2871) + C8H12O2(2847)', [3.415300e+13, 0.0, 4.373]) +# Reaction index: Chemkin #1921; RMG #98723 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2658), C8H12O2(2871); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1920 +reaction('OH_rad(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2871)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1922; RMG #100963 +# PDep reaction: PDepNetwork #1284 +# Flux pairs: C8H11O2(3480), O(26); C8H11O2(3480), C8H11O(14); + +# Reaction 1921 +chebyshev_reaction('C8H11O2(3480) (+ M) <=> O(26) + C8H11O(14) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.58700e+01, 1.98200e+00, -1.16700e-02, -5.63700e-03], + [ 5.15300e+01, -3.20700e-02, -2.05700e-02, -9.85300e-03], + [ 3.54500e-02, -2.15800e-02, -1.36400e-02, -6.33500e-03], + [-1.43300e-01, -9.52200e-03, -5.74600e-03, -2.39300e-03], + [-1.37000e-01, -1.46300e-04, 2.90400e-04, 5.14500e-04], + [-1.18000e-01, 4.76000e-03, 3.32700e-03, 1.85300e-03]]) +# Reaction index: Chemkin #1923; RMG #11584 +# PDep reaction: PDepNetwork #101 +# Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); + +# Reaction 1922 +chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> C6H7O3(1957) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.08600e+01, 1.43200e+00, -1.38500e-01, -8.65600e-03], + [-1.58800e+00, 6.54400e-01, 1.30600e-01, -5.11100e-03], + [-3.01700e-01, -3.94200e-02, 2.29400e-02, 1.34800e-02], + [ 6.24400e-03, -4.54400e-02, -1.37500e-02, 1.28900e-04], + [-1.17800e-02, -3.91300e-03, -3.18200e-03, -8.74500e-04], + [-3.55700e-02, 5.33400e-05, 5.06900e-04, 3.39400e-04]], + options='duplicate') +# Reaction index: Chemkin #1924; RMG #20565 +# PDep reaction: PDepNetwork #102 +# Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); + +# Reaction 1923 +chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> C6H7O3(1957) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.29900e+01, -1.33400e-02, -8.73300e-03, -4.42600e-03], + [ 2.16500e+01, 3.79400e-03, 1.89000e-03, 4.33200e-04], + [-1.23000e+00, 1.21500e-03, 1.17100e-03, 9.10800e-04], + [-3.34400e-01, 2.28400e-03, 1.40700e-03, 6.44000e-04], + [-1.27400e-01, -2.29900e-04, -1.17100e-04, -3.59100e-05], + [-4.92100e-02, -6.55200e-04, -4.44700e-04, -2.36700e-04]], + options='duplicate') +# Reaction index: Chemkin #1925; RMG #89403 +# PDep reaction: PDepNetwork #318 +# Flux pairs: hydroperoxyl(17), C6H7O3(1957); C6H6O(1445), C6H7O3(1957); + +# Reaction 1924 +chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> C6H7O3(1957) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.15000e+01, 1.63000e+00, -2.04400e-01, -6.86200e-02], + [ 1.14400e+01, 1.21200e-01, 6.07300e-02, 1.44700e-02], + [ 9.44400e-01, 5.71200e-02, 3.14500e-02, 9.98700e-03], + [ 2.01500e-01, 7.74600e-02, 3.72900e-02, 7.58700e-03], + [-6.73400e-02, 3.73500e-02, 1.91800e-02, 5.07800e-03], + [-9.28600e-02, -6.35000e-04, 1.69500e-03, 2.38200e-03]]) +# Reaction index: Chemkin #1926; RMG #70750 +# PDep reaction: PDepNetwork #918 +# Flux pairs: O2(16), C7H8O3(13179); C7H8O(7420), C7H8O3(13179); + +# Reaction 1925 +chebyshev_reaction('O2(16) + C7H8O(7420) (+ M) <=> C7H8O3(13179) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.88600e-02, 2.00000e+00, -1.80900e-05, -1.02100e-05], + [ 7.13800e+00, -2.11700e-06, -1.47700e-06, -8.33400e-07], + [-2.32500e-01, 1.69000e-05, 1.17900e-05, 6.65600e-06], + [-1.67400e-01, 1.26000e-05, 8.79300e-06, 4.96300e-06], + [-2.92500e-02, 2.04200e-07, 1.42400e-07, 8.03300e-08], + [ 2.27600e-02, -5.11800e-06, -3.57100e-06, -2.01600e-06]]) +# Reaction index: Chemkin #1927; RMG #82742 +# PDep reaction: PDepNetwork #1019 +# Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(14585); + +# Reaction 1926 +chebyshev_reaction('C5H5O2(3323) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.28600e+00, -5.52900e-01, -4.40400e-01, -6.18100e-02], + [ 6.30900e+00, 1.56800e+00, -2.07400e-02, -5.14600e-02], + [-2.64300e-01, 3.28800e-01, 9.41600e-02, 1.62300e-02], + [-2.93600e-01, 1.65000e-02, 3.51400e-02, 1.48500e-02], + [-1.82600e-01, -8.09200e-03, 1.45700e-02, 1.95400e-04], + [-8.26100e-02, -4.69100e-03, 8.49400e-03, -5.64700e-04]]) +# Reaction index: Chemkin #1928; RMG #82977 +# PDep reaction: PDepNetwork #1023 +# Flux pairs: C5H5O2(14491), CO(108); C5H5O2(14491), C4H5O(14585); + +# Reaction 1927 +chebyshev_reaction('C5H5O2(14491) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.63300e+00, 4.50900e-01, -6.29100e-02, 1.56500e-03], + [ 1.57500e+01, 7.21900e-01, -7.44300e-02, -6.41200e-03], + [-6.86800e-01, 3.77300e-01, -3.65300e-04, -1.12200e-02], + [-2.92600e-01, 1.14200e-01, 2.63500e-02, -4.09800e-03], + [-9.36300e-02, -7.90800e-04, 1.63400e-02, 2.44300e-03], + [-1.46100e-02, -2.15200e-02, 2.29500e-03, 2.78400e-03]]) +# Reaction index: Chemkin #1929; RMG #84022 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(14585); + +# Reaction 1928 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.95800e+00, 3.46800e-01, -2.06100e-01, -4.97200e-02], + [ 4.42900e+00, 8.83700e-01, -4.33500e-02, 6.94600e-03], + [-5.20400e-01, 4.03000e-01, 4.91200e-02, -2.15900e-03], + [-3.40900e-01, 7.66900e-02, 4.73200e-02, 1.60400e-03], + [-1.49200e-01, -2.86900e-02, 1.46300e-02, 3.97000e-03], + [-4.44100e-02, -2.78700e-02, -2.30800e-03, 1.69500e-03]]) +# Reaction index: Chemkin #1930; RMG #89626 +# PDep reaction: PDepNetwork #1170 +# Flux pairs: C5H5O2(14579), CO(108); C5H5O2(14579), C4H5O(14585); + +# Reaction 1929 +chebyshev_reaction('C5H5O2(14579) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.23000e+00, 4.00400e-01, -1.06300e-01, -8.17100e-03], + [ 1.53600e+01, 6.90100e-01, -9.10500e-02, -5.44400e-03], + [-5.62500e-01, 3.63300e-01, 1.57200e-04, -1.12600e-02], + [-2.91900e-01, 9.79300e-02, 2.49900e-02, -8.25100e-03], + [-1.04400e-01, -1.43600e-02, 1.49800e-02, -1.00900e-03], + [-2.11800e-02, -2.88400e-02, 1.82300e-03, 1.65300e-03]]) +# Reaction index: Chemkin #1931; RMG #94296 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(14585); + +# Reaction 1930 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.75200e+00, -8.53900e-01, -3.91300e-01, -6.44700e-02], + [ 4.29400e+00, 1.70500e+00, 1.34000e-01, 1.11000e-02], + [-4.91600e-01, 4.06500e-01, 1.25200e-01, 1.23500e-02], + [-3.96500e-01, 7.05000e-02, 3.73200e-02, 3.62900e-03], + [-1.28700e-01, 8.78600e-03, 5.44600e-04, -1.75900e-03], + [-2.10200e-02, -5.29900e-03, -9.11900e-03, -1.15300e-03]]) +# Reaction index: Chemkin #1932; RMG #94858 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(14585); + +# Reaction 1931 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.91400e-01, -1.74800e+00, -7.03300e-01, -1.18700e-01], + [ 8.67300e+00, 1.78800e+00, 9.61500e-02, -1.56600e-02], + [-4.13500e-01, 2.26400e-01, 7.55800e-02, 3.18000e-02], + [-2.66800e-01, -1.71700e-02, 1.68200e-02, 9.09100e-03], + [-1.08500e-01, -6.17800e-03, 5.48900e-03, 1.81000e-04], + [-5.69500e-02, 7.13200e-03, 1.49500e-03, 1.18600e-04]]) +# Reaction index: Chemkin #1933; RMG #102287 +# PDep reaction: PDepNetwork #1321 +# Flux pairs: C4H5O(14585), hcch(101); C4H5O(14585), CH3CO(104); + +# Reaction 1932 +chebyshev_reaction('C4H5O(14585) (+ M) <=> hcch(101) + CH3CO(104) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.32100e-01, 1.32900e+00, -1.73500e-01, -6.42200e-02], + [ 9.05900e+00, 1.55800e-01, 1.19600e-01, 1.94500e-02], + [-1.43000e-01, 3.88700e-02, -2.51000e-02, 3.69500e-02], + [-1.35800e-01, 8.04200e-02, -2.33400e-02, 3.83200e-03], + [-1.12100e-01, 6.44300e-02, 7.87400e-03, -8.69400e-03], + [-6.63400e-02, 2.51500e-02, 1.56900e-02, -4.59200e-03]]) +# Reaction index: Chemkin #1934; RMG #57120 +# PDep reaction: PDepNetwork #743 +# Flux pairs: C7H12O(3335), NC3H7(175); C7H12O(3335), C4H5O(10382); + +# Reaction 1933 +chebyshev_reaction('C7H12O(3335) (+ M) <=> NC3H7(175) + C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.46900e+01, 1.47400e-01, -3.09300e-02, 1.52300e-03], + [ 2.30000e+01, 2.75500e-01, -5.54700e-02, 1.89900e-03], + [-3.50300e-01, 2.24500e-01, -3.92700e-02, -7.26100e-04], + [-2.01200e-01, 1.58700e-01, -2.01600e-02, -3.10700e-03], + [-1.22400e-01, 9.64400e-02, -4.81500e-03, -3.92300e-03], + [-7.13400e-02, 4.95200e-02, 3.54700e-03, -3.05800e-03]]) +# Reaction index: Chemkin #1935; RMG #82457 +# PDep reaction: PDepNetwork #1019 +# Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(10382); + +# Reaction 1934 +chebyshev_reaction('C5H5O2(3323) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.52000e+01, 1.90700e+00, -5.44500e-02, -2.18800e-02], + [ 2.10600e+01, 2.53500e-02, 1.64300e-02, 8.29000e-03], + [-1.09400e-01, 8.25800e-03, 2.30600e-03, -1.50100e-03], + [-1.50400e-01, 1.60400e-02, 8.73700e-03, 2.69600e-03], + [-1.54100e-01, 1.01900e-02, 6.41600e-03, 2.92100e-03], + [-1.00200e-01, 2.86300e-03, 1.98200e-03, 1.09500e-03]]) +# Reaction index: Chemkin #1936; RMG #106072 +# PDep reaction: PDepNetwork #1498 +# Flux pairs: CO(108), C5H5O2(14491); C4H5O(10382), C5H5O2(14491); + +# Reaction 1935 +chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> C5H5O2(14491) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.27500e+01, 1.73300e+00, -1.64600e-01, -7.30500e-02], + [ 2.21200e+01, 2.43200e-01, 1.41000e-01, 5.36800e-02], + [-2.79100e-01, -2.44400e-02, -8.66900e-03, 2.02700e-03], + [-3.50900e-02, -1.48000e-02, -9.56600e-03, -4.32600e-03], + [ 2.51500e-02, 1.99600e-03, 5.77600e-04, -4.03900e-04], + [ 1.66900e-02, 3.45400e-03, 2.15500e-03, 9.15900e-04]]) +# Reaction index: Chemkin #1937; RMG #83976 +# PDep reaction: PDepNetwork #1079 +# Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(10382); + +# Reaction 1936 +chebyshev_reaction('C5H5O2(14481) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54300e+01, 1.91500e+00, -5.72100e-02, -3.04000e-02], + [ 2.04600e+01, 4.87600e-02, 3.24000e-02, 1.65900e-02], + [-2.59400e-01, -3.42600e-03, -1.90500e-03, -5.77100e-04], + [-1.43500e-01, 4.01900e-03, 2.63100e-03, 1.30800e-03], + [-7.80700e-02, 5.28400e-03, 3.54800e-03, 1.85400e-03], + [-4.92800e-02, 2.18700e-03, 1.48400e-03, 7.93900e-04]]) +# Reaction index: Chemkin #1938; RMG #106074 +# PDep reaction: PDepNetwork #1498 +# Flux pairs: CO(108), C5H5O2(14579); C4H5O(10382), C5H5O2(14579); + +# Reaction 1937 +chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> C5H5O2(14579) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49200e+01, 1.73200e+00, -1.65500e-01, -7.35900e-02], + [ 2.26600e+01, 2.39700e-01, 1.38700e-01, 5.24500e-02], + [-9.96600e-02, -2.78000e-02, -1.09500e-02, 8.01700e-04], + [-7.45700e-03, -1.76200e-02, -1.14900e-02, -5.37100e-03], + [ 1.77700e-02, -2.58700e-04, -9.58600e-04, -1.23200e-03], + [ 7.63400e-03, 1.71000e-03, 9.71700e-04, 2.83900e-04]]) +# Reaction index: Chemkin #1939; RMG #94248 +# PDep reaction: PDepNetwork #1225 +# Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(10382); + +# Reaction 1938 +chebyshev_reaction('C5H5O2(1649) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.33400e+01, 1.92700e+00, -4.76400e-02, -2.38000e-02], + [ 1.83500e+01, 1.42700e-02, 1.09900e-02, 6.77300e-03], + [-4.31000e-01, 1.59500e-03, 1.66600e-03, 1.31200e-03], + [-3.70700e-01, 2.26000e-02, 1.42400e-02, 6.49700e-03], + [-1.26200e-01, 1.40800e-02, 8.65300e-03, 3.77900e-03], + [-1.58000e-02, -1.26400e-03, -9.88300e-04, -5.99600e-04]]) +# Reaction index: Chemkin #1940; RMG #94810 +# PDep reaction: PDepNetwork #1236 +# Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(10382); + +# Reaction 1939 +chebyshev_reaction('C5H5O2(16623) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.86900e+01, 1.69200e+00, -1.84600e-01, -7.71300e-02], + [ 2.26900e+01, -5.37700e-02, -2.11200e-02, 1.11500e-03], + [-3.65800e-01, -7.28600e-02, -3.78500e-02, -1.05200e-02], + [-2.50900e-01, -8.64800e-03, -1.18400e-03, 2.74200e-03], + [-1.15400e-01, 7.48400e-03, 7.22700e-03, 5.14700e-03], + [-5.89800e-02, 2.16500e-03, 2.50200e-03, 1.92100e-03]]) +# Reaction index: Chemkin #1941; RMG #102300 +# PDep reaction: PDepNetwork #1321 +# Flux pairs: C4H5O(14585), C4H5O(10382); + +# Reaction 1940 +chebyshev_reaction('C4H5O(14585) (+ M) <=> C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.20900e+00, 7.33900e-01, -1.59000e-01, 5.36800e-03], + [ 3.26500e+00, 9.00700e-01, -1.04900e-01, -3.05600e-02], + [-2.07700e-01, 3.12600e-01, 2.36000e-02, -1.63500e-02], + [-1.14800e-01, 9.30800e-02, 2.16200e-02, 3.32400e-03], + [-7.82600e-02, 5.01600e-02, 5.08400e-03, 3.89900e-03], + [-5.65400e-02, 3.36500e-02, 2.86500e-03, 4.91900e-04]]) +# Reaction index: Chemkin #1942; RMG #102503 +# PDep reaction: PDepNetwork #1332 +# Flux pairs: C4H5O(10382), hcch(101); C4H5O(10382), CH3CO(104); + +# Reaction 1941 +chebyshev_reaction('C4H5O(10382) (+ M) <=> hcch(101) + CH3CO(104) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.00300e+00, -2.06600e-01, -2.94700e-01, -4.34700e-02], + [ 1.43800e+01, 7.31700e-01, 9.55900e-03, 1.00500e-02], + [-3.26200e-01, 2.49900e-01, -2.79800e-02, 9.75200e-03], + [-1.58100e-01, 1.05600e-01, 1.72100e-03, -7.02600e-03], + [-4.49900e-02, 4.29100e-02, 1.98300e-02, -4.42500e-03], + [-8.53400e-03, 1.18000e-02, 1.39100e-02, 1.20300e-03]]) +# Reaction index: Chemkin #1943; RMG #102598 +# PDep reaction: PDepNetwork #1333 +# Flux pairs: O2(16), C4H5O3(17401); C4H5O(10382), C4H5O3(17401); + +# Reaction 1942 +chebyshev_reaction('O2(16) + C4H5O(10382) (+ M) <=> C4H5O3(17401) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.11400e+01, 9.78000e-01, -1.46700e-01, -5.88700e-04], + [-1.19100e+00, 8.53100e-01, 2.97600e-02, -3.05700e-02], + [-4.56200e-01, 1.68300e-01, 7.22900e-02, 4.75700e-03], + [-1.83400e-01, 2.20200e-02, 2.53500e-02, 9.42500e-03], + [-6.37100e-02, -1.52100e-02, 7.29700e-03, 4.65100e-03], + [-5.06200e-03, -2.44900e-02, -1.27200e-03, 2.32600e-03]]) +# Reaction index: Chemkin #1944; RMG #103954 +# PDep reaction: PDepNetwork #1371 +# Flux pairs: C2H4(103), C4H5-N(188); hcch(101), H_rad(19); + +# Reaction 1943 +chebyshev_reaction('hcch(101) + C2H4(103) (+ M) <=> H_rad(19) + C4H5-N(188) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.95600e+01, -2.97700e-01, -1.66000e-01, -5.75100e-02], + [ 2.41800e+01, 2.22500e-01, 1.11700e-01, 2.69500e-02], + [ 2.73400e-01, 4.39700e-02, 3.01000e-02, 1.50100e-02], + [ 2.32400e-02, 4.39700e-03, 5.13700e-03, 4.50800e-03], + [-2.14700e-02, -2.27700e-03, -6.88300e-04, 5.01900e-04], + [-1.77700e-02, -2.02400e-03, -1.19000e-03, -4.05700e-04]]) +# Reaction index: Chemkin #1945; RMG #103986 +# PDep reaction: PDepNetwork #1393 +# Flux pairs: C6H8O(1809), C6H8O(1955); CO(108), CO(108); + +# Reaction 1944 +chebyshev_reaction('CO(108) + C6H8O(1809) (+ M) <=> CO(108) + C6H8O(1955) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.33000e+01, -9.78000e-02, -5.87000e-02, -2.46200e-02], + [ 5.05400e+01, 7.89100e-02, 4.16500e-02, 1.18000e-02], + [ 4.68300e-01, -3.28000e-02, -1.74400e-02, -5.15400e-03], + [ 9.87200e-02, 2.28700e-03, 1.35000e-03, 5.90300e-04], + [ 1.82500e-02, 4.42100e-03, 2.36800e-03, 7.17800e-04], + [-5.68000e-04, 2.16500e-03, 1.44100e-03, 7.09200e-04]]) +# Reaction index: Chemkin #1946; RMG #72024 +# PDep reaction: PDepNetwork #922 +# Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(13282); + +# Reaction 1945 +chebyshev_reaction('C8H11O(7414) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.99300e+00, -1.03200e+00, -2.78400e-01, 4.30700e-02], + [ 1.17100e+01, 1.14600e+00, -1.63000e-01, -4.01500e-02], + [-3.37000e-01, 5.66700e-01, 1.22500e-02, -4.13300e-02], + [-2.47500e-01, 3.02300e-01, 3.27700e-02, -1.79700e-02], + [-1.14800e-01, 1.52700e-01, 2.80500e-02, -6.75100e-03], + [-6.25200e-02, 5.20400e-02, 2.28200e-02, -5.16000e-04]]) +# Reaction index: Chemkin #1947; RMG #72130 +# PDep reaction: PDepNetwork #29 +# Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(13282); + +# Reaction 1946 +chebyshev_reaction('2BF_radical_0(2) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.53900e+01, -3.23000e+00, -1.39100e+00, -8.53400e-02], + [ 1.79400e+01, 2.87300e+00, 3.76900e-01, -1.03100e-01], + [-6.10600e-01, 7.12700e-01, 2.49900e-01, -8.49400e-03], + [-3.12700e-01, 4.04000e-01, 1.06500e-01, -2.14700e-03], + [-1.01200e-01, 1.33500e-01, 4.01100e-02, 2.88300e-03], + [-8.20300e-02, -3.36000e-02, 1.47500e-02, 6.93800e-03]]) +# Reaction index: Chemkin #1948; RMG #72163 +# PDep reaction: PDepNetwork #30 +# Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(13282); + +# Reaction 1947 +chebyshev_reaction('2BF_radical_1(4) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.65800e+01, -3.18700e+00, -1.28000e+00, -8.96700e-02], + [ 1.75400e+01, 2.99700e+00, 3.68700e-01, -9.11000e-02], + [-5.26600e-01, 6.33300e-01, 2.02800e-01, -2.47000e-03], + [-2.39700e-01, 3.80900e-01, 9.68900e-02, -8.52600e-04], + [-1.39000e-01, 1.70400e-01, 4.55000e-02, 2.89300e-03], + [-1.20400e-01, -8.99000e-03, 1.68500e-02, 4.76900e-03]]) +# Reaction index: Chemkin #1949; RMG #72196 +# PDep reaction: PDepNetwork #31 +# Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(13282); + +# Reaction 1948 +chebyshev_reaction('2BF_radical_2(6) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.47800e+01, -3.95500e+00, -9.83900e-01, -1.17400e-02], + [ 1.71500e+01, 2.96500e+00, 1.07200e-01, -8.79700e-02], + [-6.87100e-01, 8.33700e-01, 1.33100e-01, -1.66800e-02], + [-3.10700e-01, 4.35800e-01, 6.24800e-02, 9.93300e-04], + [-1.19400e-01, 1.89100e-01, 2.91600e-02, -6.59600e-03], + [-9.54700e-02, 8.29100e-03, 1.82100e-02, -4.94700e-03]]) +# Reaction index: Chemkin #1950; RMG #72229 +# PDep reaction: PDepNetwork #32 +# Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(13282); + +# Reaction 1949 +chebyshev_reaction('2BF_radical_3(8) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.05400e+01, -4.05900e+00, -1.15700e+00, -6.40800e-02], + [ 2.22800e+01, 3.31500e+00, 1.74700e-01, -8.78200e-02], + [-6.19100e-01, 7.75800e-01, 2.04100e-01, -1.11600e-02], + [-1.72700e-01, 3.10800e-01, 1.05100e-01, 2.66900e-03], + [-3.94300e-02, 1.17300e-01, 2.52200e-02, 5.59600e-03], + [-9.32400e-02, 5.25400e-03, -8.27300e-04, 3.40600e-03]]) +# Reaction index: Chemkin #1951; RMG #72262 +# PDep reaction: PDepNetwork #33 +# Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(13282); + +# Reaction 1950 +chebyshev_reaction('C8H11O(10) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.53400e+00, -2.37800e+00, -1.19700e+00, -1.14600e-01], + [ 1.21300e+01, 2.64100e+00, 3.35900e-01, -8.49500e-02], + [-6.04100e-01, 5.46600e-01, 2.39200e-01, 8.91100e-03], + [-2.30700e-01, 2.98200e-01, 1.03500e-01, 7.33200e-03], + [-2.03300e-02, 1.17200e-01, 3.81600e-02, 2.35200e-03], + [-5.93000e-02, -1.89600e-02, 1.36800e-02, 5.44700e-03]]) +# Reaction index: Chemkin #1952; RMG #72295 +# PDep reaction: PDepNetwork #34 +# Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(13282); + +# Reaction 1951 +chebyshev_reaction('C8H11O(12) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.82000e+00, -2.19700e+00, -1.29100e+00, -1.44000e-01], + [ 1.05800e+01, 2.43300e+00, 4.28100e-01, -6.95000e-02], + [-2.32500e-01, 4.10400e-01, 1.65700e-01, 2.81600e-03], + [-1.53000e-01, 3.09900e-01, 1.05200e-01, 5.06800e-03], + [-1.58200e-01, 1.47300e-01, 5.66200e-02, 6.93900e-03], + [-1.35500e-01, -5.08100e-03, 1.64900e-02, 6.14500e-03]]) +# Reaction index: Chemkin #1953; RMG #72328 +# PDep reaction: PDepNetwork #35 +# Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(13282); + +# Reaction 1952 +chebyshev_reaction('C8H11O(14) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.67500e+00, -3.13800e+00, -1.18100e+00, -2.67900e-02], + [ 1.05400e+01, 2.71700e+00, 2.04400e-01, -1.18500e-01], + [-5.35200e-01, 7.13900e-01, 2.04200e-01, -2.97800e-02], + [-2.85100e-01, 3.81700e-01, 9.64000e-02, -5.88000e-03], + [-1.61900e-01, 1.42300e-01, 4.09800e-02, 2.53900e-03], + [-1.16200e-01, -1.38000e-02, 1.93100e-02, 6.24800e-03]]) +# Reaction index: Chemkin #1954; RMG #72361 +# PDep reaction: PDepNetwork #124 +# Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(13282); + +# Reaction 1953 +chebyshev_reaction('C8H11O(1442) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.56900e+01, -4.24900e+00, -1.08100e+00, -7.53400e-03], + [ 1.79000e+01, 3.10100e+00, 1.48500e-01, -1.01900e-01], + [-5.25000e-01, 8.64200e-01, 1.42100e-01, -1.82100e-02], + [-2.87900e-01, 4.58400e-01, 6.45800e-02, -2.71400e-03], + [-1.60900e-01, 1.93400e-01, 3.19200e-02, -4.08500e-03], + [-1.30700e-01, 6.79100e-03, 1.95900e-02, -2.17200e-03]]) +# Reaction index: Chemkin #1955; RMG #72394 +# PDep reaction: PDepNetwork #125 +# Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(13282); + +# Reaction 1954 +chebyshev_reaction('C8H11O(1433) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.44600e+01, -4.44000e+00, -1.22700e+00, -6.70900e-02], + [ 1.66600e+01, 3.19500e+00, 1.91000e-01, -8.92200e-02], + [-6.95100e-01, 9.04800e-01, 1.68200e-01, -1.09600e-02], + [-2.59600e-01, 4.85800e-01, 8.34700e-02, 1.60400e-03], + [-9.61500e-02, 1.85400e-01, 3.25200e-02, -3.58600e-03], + [-1.02400e-01, -9.34400e-03, 1.46600e-02, -2.70300e-03]]) +# Reaction index: Chemkin #1956; RMG #72427 +# PDep reaction: PDepNetwork #139 +# Flux pairs: C5H5O(1326), C7H8O(13282); C3H6(177), R1_44(40); + +# Reaction 1955 +chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.54500e+01, -4.68100e+00, -1.18000e+00, -9.63800e-02], + [ 1.58100e+01, 3.02200e+00, 3.97500e-01, -7.52900e-02], + [-3.91800e-01, 5.34000e-01, 1.97800e-01, -6.27500e-03], + [-9.38000e-02, 3.08600e-01, 1.00200e-01, 4.12600e-03], + [-1.00800e-02, 1.18800e-01, 4.27000e-02, 7.26600e-03], + [-6.02300e-02, -3.29700e-02, 1.10700e-02, 5.98800e-03]]) +# Reaction index: Chemkin #1957; RMG #72460 +# PDep reaction: PDepNetwork #800 +# Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(13282); + +# Reaction 1956 +chebyshev_reaction('C8H11O(1346) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.12000e+00, -2.55900e+00, -1.00500e+00, -2.22000e-02], + [ 5.29100e+00, 2.62100e+00, 1.45100e-01, -1.16000e-01], + [-2.99100e-01, 6.05000e-01, 1.88000e-01, -2.31600e-02], + [-1.61400e-01, 3.09400e-01, 1.04900e-01, -7.01500e-03], + [-9.71400e-02, 1.16500e-01, 5.11400e-02, 4.51500e-03], + [-7.47100e-02, -1.48000e-02, 2.05500e-02, 8.40300e-03]]) +# Reaction index: Chemkin #1958; RMG #72493 +# PDep reaction: PDepNetwork #805 +# Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(13282); + +# Reaction 1957 +chebyshev_reaction('C8H11O(1730) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.58700e+00, -2.27200e+00, -9.38200e-01, -3.92700e-02], + [ 4.32100e+00, 2.68700e+00, 2.05600e-01, -1.02400e-01], + [-4.35800e-01, 5.95100e-01, 2.04100e-01, -7.75700e-03], + [-1.41600e-01, 2.87100e-01, 1.03800e-01, 1.54700e-03], + [-3.25600e-02, 1.02600e-01, 4.37600e-02, 5.62400e-03], + [-5.01700e-02, -2.03700e-02, 1.44000e-02, 6.25900e-03]]) +# Reaction index: Chemkin #1959; RMG #72526 +# PDep reaction: PDepNetwork #806 +# Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(13282); + +# Reaction 1958 +chebyshev_reaction('C8H11O(3608) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.78600e+00, -2.06400e+00, -8.57300e-01, 7.08300e-03], + [ 4.63100e+00, 2.23300e+00, 6.75600e-02, -1.16500e-01], + [-1.87500e-01, 6.43100e-01, 1.80000e-01, -3.31900e-02], + [-1.69300e-01, 2.93200e-01, 1.07500e-01, -7.67300e-03], + [-9.34100e-02, 1.08800e-01, 5.06200e-02, 6.15100e-03], + [-6.25600e-02, -5.92700e-03, 2.27000e-02, 9.38200e-03]]) +# Reaction index: Chemkin #1960; RMG #72559 +# PDep reaction: PDepNetwork #913 +# Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(13282); + +# Reaction 1959 +chebyshev_reaction('C8H11O(3731) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 3.82200e+00, -1.73400e+00, -5.80800e-01, 4.48500e-02], + [ 4.12200e+00, 2.02100e+00, -1.22300e-01, -1.13200e-01], + [-1.77200e-01, 6.02600e-01, 1.55700e-01, -4.58000e-02], + [-1.89900e-01, 2.39900e-01, 9.28500e-02, -4.99800e-03], + [-4.52400e-02, 9.58100e-02, 4.17800e-02, 4.16100e-03], + [-2.81300e-02, 8.93900e-03, 1.81400e-02, 7.46700e-03]]) +# Reaction index: Chemkin #1961; RMG #72642 +# PDep reaction: PDepNetwork #926 +# Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(13282); + +# Reaction 1960 +chebyshev_reaction('C8H11O(8514) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.68500e+00, 3.27300e-01, -8.87300e-02, 5.68600e-03], + [ 1.21600e+01, 5.08300e-01, -1.11700e-01, -4.94200e-03], + [-3.39700e-01, 3.18000e-01, -4.44200e-02, -1.28400e-02], + [-1.93300e-01, 1.78700e-01, -6.30800e-03, -1.33000e-02], + [-1.11400e-01, 9.41900e-02, 7.95600e-03, -9.36300e-03], + [-6.00900e-02, 4.23400e-02, 1.16000e-02, -4.80500e-03]]) +# Reaction index: Chemkin #1962; RMG #86317 +# PDep reaction: PDepNetwork #1110 +# Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(13282); + +# Reaction 1961 +chebyshev_reaction('C8H11O(13262) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.80900e+00, -9.88900e-01, -2.39200e-01, 1.79700e-02], + [ 1.26000e+01, 1.35700e+00, -1.97300e-01, -3.65500e-02], + [-3.52700e-01, 5.50200e-01, 2.99200e-02, -3.96700e-02], + [-2.05100e-01, 1.71300e-01, 5.88100e-02, -6.77700e-03], + [-8.54700e-02, 8.81300e-02, 2.26500e-02, 4.95900e-03], + [-7.03200e-02, 6.29100e-02, 8.66800e-03, 4.08500e-05]]) +# Reaction index: Chemkin #1963; RMG #102603 +# PDep reaction: PDepNetwork #1333 +# Flux pairs: O2(16), C4H5O3(17405); C4H5O(10382), C4H5O3(17405); + +# Reaction 1962 +chebyshev_reaction('O2(16) + C4H5O(10382) (+ M) <=> C4H5O3(17405) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.44500e+00, -1.27200e-01, -3.26900e-01, 9.93100e-03], + [-9.71000e-01, 1.36000e+00, 6.93900e-02, -6.12100e-02], + [-4.65200e-01, 3.19800e-01, 7.40100e-02, 3.26900e-03], + [-7.69900e-02, 6.79500e-02, 1.83000e-02, 7.26500e-03], + [ 3.48400e-03, -1.35400e-02, 8.54600e-03, 3.14900e-03], + [-1.32900e-02, -9.51900e-03, -1.23900e-03, 7.53900e-04]]) +# Reaction index: Chemkin #1964; RMG #103405 +# PDep reaction: PDepNetwork #1363 +# Flux pairs: C4H5O3(17401), C4H5O3(17405); + +# Reaction 1963 +chebyshev_reaction('C4H5O3(17401) (+ M) <=> C4H5O3(17405) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.85100e+00, 7.67800e-01, -5.07400e-02, -1.50800e-02], + [ 1.62000e+00, 1.15000e+00, -1.32500e-02, -4.08800e-02], + [-7.26600e-01, 5.66400e-01, 4.43300e-02, -2.29300e-02], + [-3.64200e-01, 2.06700e-01, 2.92300e-02, -2.50100e-03], + [-1.50400e-01, 6.32100e-02, 5.34800e-03, 2.05100e-03], + [-5.72500e-02, 2.44500e-02, -6.70200e-03, 1.11700e-03]]) +# Reaction index: Chemkin #1965; RMG #105545 +# PDep reaction: PDepNetwork #228 +# Flux pairs: C5H5O(1326), CdCCdCCJdO(406); R1_44(40), R1_44(40); + +# Reaction 1964 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> R1_44(40) + CdCCdCCJdO(406) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.96900e-01, -1.14600e+00, -2.59500e-01, -2.23800e-02], + [ 8.60300e+00, 6.23100e-01, -2.57900e-02, -2.85600e-02], + [-1.58100e-01, 1.07700e-01, 7.36900e-02, 8.14900e-03], + [-4.19900e-01, -2.15100e-02, 2.74000e-02, 1.42100e-02], + [-2.52600e-01, -4.83900e-02, -3.93300e-03, 8.29300e-03], + [-1.08900e-01, -9.93600e-03, -6.51100e-03, -5.68200e-04]]) +# Reaction index: Chemkin #1966; RMG #105779 +# Template reaction: Disproportionation +# Flux pairs: H_rad(19), H2(23); C8H13O2(2692), C8H12O2(3210); +# Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C + +# Reaction 1965 +reaction('H_rad(19) + C8H13O2(2692) <=> H2(23) + C8H12O2(3210)', [2.000000e+13, 0.0, 0.328]) +# Reaction index: Chemkin #1967; RMG #105780 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); H_rad(19), H2(23); +# Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C + +# Reaction 1966 +reaction('H_rad(19) + C8H13O2(2841) <=> H2(23) + C8H12O2(3210)', [2.000000e+13, 0.0, 0.376]) +# Reaction index: Chemkin #1968; RMG #105862 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1967 +reaction('C6H7O(1786) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.591]) +# Reaction index: Chemkin #1969; RMG #105863 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1968 +reaction('C6H7O(1325) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1970; RMG #105867 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1969 +reaction('C6H7O(1786) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.737]) +# Reaction index: Chemkin #1971; RMG #105868 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1970 +reaction('C6H7O(1325) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1972; RMG #105923 +# Template reaction: Disproportionation +# Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1786), C6H8O(1809); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + +# Reaction 1971 +reaction('C6H7O(1786) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335)', [2.855610e+13, -0.375, 2.256]) +# Reaction index: Chemkin #1973; RMG #105924 +# Template reaction: Disproportionation +# Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1325), C6H8O(1809); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + +# Reaction 1972 +reaction('C6H7O(1325) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335)', [1.810000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1974; RMG #106077 +# PDep reaction: PDepNetwork #1498 +# Flux pairs: C4H5O(10382), C5H5O(1347); CO(108), O(26); + +# Reaction 1973 +chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> O(26) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.25500e+01, -1.14200e-03, -7.94900e-04, -4.46900e-04], + [ 3.79400e+01, -3.70700e-05, -2.54500e-05, -1.39000e-05], + [-2.84700e-01, 1.21200e-03, 8.43500e-04, 4.73800e-04], + [ 6.22000e-03, 1.38200e-04, 9.58800e-05, 5.35500e-05], + [ 4.22700e-02, -2.28300e-04, -1.58800e-04, -8.90000e-05], + [-8.55900e-03, 7.37200e-05, 5.13600e-05, 2.89000e-05]]) +# Reaction index: Chemkin #1975; RMG #106078 +# PDep reaction: PDepNetwork #1498 +# Flux pairs: C4H5O(10382), C4H5O(14585); CO(108), CO(108); + +# Reaction 1974 +chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.07800e+01, -2.52400e-01, -1.55900e-01, -6.93400e-02], + [ 2.32500e+01, 2.45500e-01, 1.43600e-01, 5.58500e-02], + [-1.23900e-01, -2.71400e-02, -1.04000e-02, 1.26400e-03], + [-1.14800e-01, -1.54600e-02, -1.02300e-02, -4.87800e-03], + [-7.86000e-02, 2.02200e-03, 5.63100e-04, -4.57700e-04], + [-5.05800e-02, 3.22900e-03, 2.06200e-03, 9.23200e-04]]) +# Reaction index: Chemkin #1976; RMG #106079 +# PDep reaction: PDepNetwork #1498 +# Flux pairs: C4H5O(10382), C5H5O(1326); CO(108), O(26); + +# Reaction 1975 +chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> O(26) + C5H5O(1326) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.59500e+01, -1.89400e-02, -1.30000e-02, -7.10900e-03], + [ 3.11500e+01, 1.39400e-02, 9.57500e-03, 5.23500e-03], + [ 1.79700e-01, -2.64500e-03, -1.73200e-03, -8.62000e-04], + [-2.47000e-01, 2.43500e-03, 1.66700e-03, 9.05200e-04], + [-1.72300e-01, 2.82200e-03, 1.93000e-03, 1.04700e-03], + [-4.70800e-02, 8.62200e-04, 5.75900e-04, 2.99500e-04]]) +# Reaction index: Chemkin #1977; RMG #106292 +# PDep reaction: PDepNetwork #191 +# Flux pairs: C6H6O(1445), hcch(101); C6H6O(1445), P3-2(60); + +# Reaction 1976 +chebyshev_reaction('C6H6O(1445) (+ M) <=> hcch(101) + P3-2(60) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.80900e+01, 8.95200e-01, -2.72600e-01, -3.14900e-03], + [ 3.45700e+01, 7.02400e-01, 8.06800e-02, -5.83200e-02], + [-1.01000e-01, 2.56100e-01, 3.32300e-02, -1.01200e-02], + [-1.77900e-01, -2.32300e-02, 2.94400e-02, 1.49300e-02], + [-8.58100e-02, -6.13400e-02, 1.61100e-02, 9.30700e-03], + [-3.31200e-02, -9.27400e-03, -6.46300e-03, 3.36100e-03]]) +# Reaction index: Chemkin #1978; RMG #106335 +# PDep reaction: PDepNetwork #1461 +# Flux pairs: C3H6(177), C4H5-N(188); hcch(101), R1_44(40); + +# Reaction 1977 +chebyshev_reaction('hcch(101) + C3H6(177) (+ M) <=> R1_44(40) + C4H5-N(188) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.74500e+01, -4.21000e-01, -2.11700e-01, -5.57700e-02], + [ 2.25800e+01, 3.07600e-01, 1.30800e-01, 1.30700e-02], + [ 2.90300e-01, 6.72600e-02, 4.37900e-02, 1.84400e-02], + [ 8.86600e-03, 8.64300e-03, 9.90200e-03, 7.90900e-03], + [-3.06400e-02, -2.28200e-03, 2.88000e-04, 1.86200e-03], + [-2.17100e-02, -2.29100e-03, -1.24600e-03, -1.92300e-04]]) +# Reaction index: Chemkin #1979; RMG #56309 +# PDep reaction: PDepNetwork #740 +# Flux pairs: C7H13O(10279), NC3H7(175); C7H13O(10279), C4H6O(10309); + +# Reaction 1978 +chebyshev_reaction('C7H13O(10279) (+ M) <=> NC3H7(175) + C4H6O(10309) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.26200e+00, 2.41500e-01, -7.08500e-02, 7.25500e-03], + [ 1.34700e+01, 4.24300e-01, -1.15500e-01, 7.28600e-03], + [-2.65800e-01, 2.90900e-01, -5.97500e-02, -5.90900e-03], + [-1.69600e-01, 1.60600e-01, -1.31500e-02, -1.26200e-02], + [-3.42500e-02, 7.78900e-02, 6.79200e-03, -1.02600e-02], + [-4.98500e-02, 3.94000e-02, 7.99200e-03, -4.71200e-03]]) +# Reaction index: Chemkin #1980; RMG #57136 +# PDep reaction: PDepNetwork #743 +# Flux pairs: C7H12O(3335), C3H6(177); C7H12O(3335), C4H6O(10309); + +# Reaction 1979 +chebyshev_reaction('C7H12O(3335) (+ M) <=> C3H6(177) + C4H6O(10309) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.24000e+01, 9.08800e-02, -1.90300e-02, 6.70100e-04], + [ 1.73500e+01, 1.73600e-01, -3.55100e-02, 9.65700e-04], + [ 1.23000e-01, 1.51000e-01, -2.86700e-02, 2.17100e-05], + [-3.64600e-02, 1.19300e-01, -1.95000e-02, -1.05400e-03], + [-6.01000e-02, 8.49700e-02, -1.03800e-02, -1.80600e-03], + [-5.03200e-02, 5.39400e-02, -3.17600e-03, -1.98600e-03]]) +# Reaction index: Chemkin #1981; RMG #102567 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_2(6), 2BF(1); +# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1980 +reaction('C4H6O(10309) + 2BF_radical_2(6) <=> C4H5O(10382) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) +# Reaction index: Chemkin #1982; RMG #102568 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_1(4), 2BF(1); +# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1981 +reaction('C4H6O(10309) + 2BF_radical_1(4) <=> C4H5O(10382) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) +# Reaction index: Chemkin #1983; RMG #102569 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_3(8), 2BF(1); +# Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1982 +reaction('C4H6O(10309) + 2BF_radical_3(8) <=> C4H5O(10382) + 2BF(1)', [7.856017e-11, 6.375, -0.46]) +# Reaction index: Chemkin #1984; RMG #102570 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_0(2), 2BF(1); +# Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 1983 +reaction('C4H6O(10309) + 2BF_radical_0(2) <=> C4H5O(10382) + 2BF(1)', [6.500000e-03, 4.245, 7.2]) +# Reaction index: Chemkin #1985; RMG #102571 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(10), 2BF(1); +# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +# Euclidian distance = 2.8284271247461903 +# family: H_Abstraction + +# Reaction 1984 +reaction('C4H6O(10309) + C8H11O(10) <=> C4H5O(10382) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1986; RMG #102572 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(12), 2BF(1); +# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +# Euclidian distance = 2.8284271247461903 +# family: H_Abstraction + +# Reaction 1985 +reaction('C4H6O(10309) + C8H11O(12) <=> C4H5O(10382) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1987; RMG #102573 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(14), 2BF(1); +# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1986 +reaction('C4H6O(10309) + C8H11O(14) <=> C4H5O(10382) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) +# Reaction index: Chemkin #1988; RMG #104690 +# Template reaction: H_Abstraction +# Flux pairs: C4H5O(10382), C4H6O(10309); hydroperoxyl(17), O2(16); +# Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1987 +reaction('hydroperoxyl(17) + C4H5O(10382) <=> O2(16) + C4H6O(10309)', [2.998541e-04, 4.539, 18.834]) +# Reaction index: Chemkin #1989; RMG #105898 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); R1_44(40), P1_44(41); +# From training reaction 693 used for O/H/OneDeC;C_methyl +# Exact match found for rate rule [O/H/OneDeC;C_methyl] +# Euclidian distance = 0 +# family: H_Abstraction + +# Reaction 1988 +reaction('R1_44(40) + C4H6O(10309) <=> P1_44(41) + C4H5O(10382)', [8.200000e+05, 1.87, 6.62]) +# Reaction index: Chemkin #1990; RMG #106025 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1786), C6H8O(1809); +# Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +# Euclidian distance = 2.23606797749979 +# family: H_Abstraction + +# Reaction 1989 +reaction('C4H6O(10309) + C6H7O(1786) <=> C4H5O(10382) + C6H8O(1809)', [7.856017e-11, 6.375, -0.46]) +# Reaction index: Chemkin #1991; RMG #106026 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1325), C6H8O(1809); +# Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +# Euclidian distance = 1.0 +# family: H_Abstraction + +# Reaction 1990 +reaction('C4H6O(10309) + C6H7O(1325) <=> C4H5O(10382) + C6H8O(1809)', [6.500000e-03, 4.245, 7.2]) +# Reaction index: Chemkin #1992; RMG #106807 +# PDep reaction: PDepNetwork #1508 +# Flux pairs: C4H6O(10309), H_rad(19); C4H6O(10309), C4H5O(10382); + +# Reaction 1991 +chebyshev_reaction('C4H6O(10309) (+ M) <=> H_rad(19) + C4H5O(10382) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.80500e+01, 5.42500e-01, -1.87300e-01, 3.74000e-02], + [ 2.41500e+01, 5.62600e-01, -1.00600e-01, -2.22900e-02], + [-2.63700e-01, 1.77700e-01, 2.46300e-02, -2.37700e-02], + [-1.15200e-01, 1.57800e-02, 3.77600e-02, -2.05300e-03], + [-5.75500e-02, -1.20500e-02, 1.66900e-02, 7.22200e-03], + [-3.95400e-02, -8.12000e-04, 2.24300e-03, 4.74700e-03]]) +# Reaction index: Chemkin #1993; RMG #106960 +# Template reaction: Disproportionation +# Flux pairs: PB8(20), 2BF(1); C4H5O(10382), C4H6O(10309); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + +# Reaction 1992 +reaction('C4H5O(10382) + PB8(20) <=> C4H6O(10309) + 2BF(1)', [1.707650e+13, 0.0, 0.374]) +# Reaction index: Chemkin #1994; RMG #106964 +# Template reaction: Disproportionation +# Flux pairs: PB9(21), 2BF(1); C4H5O(10382), C4H6O(10309); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1993 +reaction('C4H5O(10382) + PB9(21) <=> C4H6O(10309) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1995; RMG #106968 +# Template reaction: Disproportionation +# Flux pairs: PB10(22), 2BF(1); C4H5O(10382), C4H6O(10309); +# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1994 +reaction('C4H5O(10382) + PB10(22) <=> C4H6O(10309) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) +# Reaction index: Chemkin #1996; RMG #106972 +# Template reaction: Disproportionation +# Flux pairs: C8H13O(1335), 2BF(1); C4H5O(10382), C4H6O(10309); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 1995 +reaction('C4H5O(10382) + C8H13O(1335) <=> C4H6O(10309) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #1997; RMG #107349 +# PDep reaction: PDepNetwork #1511 +# Flux pairs: C4H6O(10309), C4H5O3(17401); O2(16), H_rad(19); + +# Reaction 1996 +chebyshev_reaction('O2(16) + C4H6O(10309) (+ M) <=> H_rad(19) + C4H5O3(17401) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.70300e+01, -5.62500e-03, -3.87100e-03, -2.12700e-03], + [ 2.22600e+01, 5.34500e-03, 3.65700e-03, 1.98600e-03], + [ 9.88300e-02, 5.63400e-04, 4.08300e-04, 2.46900e-04], + [ 1.03200e-02, -5.52800e-04, -3.80000e-04, -2.08300e-04], + [-4.02300e-03, -5.93200e-05, -4.34500e-05, -2.67500e-05], + [-8.93000e-03, 8.91600e-05, 6.12200e-05, 3.34700e-05]]) +# Reaction index: Chemkin #1998; RMG #107512 +# PDep reaction: PDepNetwork #1511 +# Flux pairs: C4H6O(10309), C4H5O3(17405); O2(16), H_rad(19); + +# Reaction 1997 +chebyshev_reaction('O2(16) + C4H6O(10309) (+ M) <=> H_rad(19) + C4H5O3(17405) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.11700e+01, -4.88000e-02, -3.25600e-02, -1.68300e-02], + [ 1.49200e+01, 5.52100e-02, 3.64100e-02, 1.83600e-02], + [ 8.11700e-04, -4.24900e-03, -2.31000e-03, -6.38300e-04], + [-1.29600e-02, -2.90700e-03, -2.01600e-03, -1.11500e-03], + [-7.72200e-03, -5.04500e-04, -3.89300e-04, -2.59000e-04], + [-9.83800e-03, 1.49900e-04, 9.63400e-05, 4.49200e-05]]) +# Reaction index: Chemkin #1999; RMG #107975 +# Template reaction: H_Abstraction +# Flux pairs: C4H6O(10309), C4H5O(10382); hydroperoxyl(17), H2O2(28); +# Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] +# Euclidian distance = 2.0 +# family: H_Abstraction + +# Reaction 1998 +reaction('hydroperoxyl(17) + C4H6O(10309) <=> H2O2(28) + C4H5O(10382)', [4.486829e+03, 2.72, 5.911]) +# Reaction index: Chemkin #2000; RMG #106996 +# PDep reaction: PDepNetwork #1514 +# Flux pairs: O2(16), C4H5O5(18665); C4H5O3(17405), C4H5O5(18665); + +# Reaction 1999 +chebyshev_reaction('O2(16) + C4H5O3(17405) (+ M) <=> C4H5O5(18665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.19100e+01, 7.25500e-01, -1.54400e-01, 1.15600e-03], + [-7.81400e-01, 7.80800e-01, -6.80300e-02, -4.26600e-02], + [-2.38800e-01, 1.85100e-01, 3.21500e-02, -1.69500e-02], + [-3.32700e-02, 1.10500e-03, 1.81000e-02, 2.09800e-03], + [-1.17500e-02, 7.11700e-04, 3.95800e-03, 1.46200e-03], + [-2.40200e-02, 1.40300e-02, 5.14600e-03, -6.32200e-04]]) +# Reaction index: Chemkin #2001; RMG #105464 +# PDep reaction: PDepNetwork #1333 +# Flux pairs: C4H5O(10382), C4H4O3(18324); O2(16), H_rad(19); + +# Reaction 2000 +chebyshev_reaction('O2(16) + C4H5O(10382) (+ M) <=> H_rad(19) + C4H4O3(18324) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-7.51700e-02, -4.35600e-01, -2.42600e-01, -8.53500e-02], + [ 5.66900e+00, 3.77200e-01, 1.98200e-01, 5.78900e-02], + [ 3.46300e-01, 1.86300e-02, 1.40900e-02, 8.93400e-03], + [ 9.25400e-02, -3.89100e-03, -3.02300e-04, 1.62000e-03], + [ 8.11300e-03, -1.49600e-02, -5.50300e-03, 3.27300e-04], + [ 1.63200e-03, 2.63900e-03, 3.65300e-05, -1.08200e-03]]) +# Reaction index: Chemkin #2002; RMG #105481 +# PDep reaction: PDepNetwork #1363 +# Flux pairs: C4H5O3(17401), H_rad(19); C4H5O3(17401), C4H4O3(18324); + +# Reaction 2001 +chebyshev_reaction('C4H5O3(17401) (+ M) <=> H_rad(19) + C4H4O3(18324) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.70500e+00, 1.49400e+00, -2.76400e-01, -9.25100e-02], + [ 1.00400e+01, 3.84700e-01, 1.99900e-01, 5.60900e-02], + [ 5.64700e-02, 6.08100e-02, 3.33100e-02, 1.22200e-02], + [-8.60700e-02, 7.30200e-03, 5.05100e-03, 2.89500e-03], + [-6.53000e-02, -2.10800e-02, -6.92400e-03, 1.33600e-03], + [-2.09800e-03, 4.76200e-04, -6.33800e-04, -9.22100e-04]]) +# Reaction index: Chemkin #2003; RMG #105571 +# PDep reaction: PDepNetwork #1459 +# Flux pairs: C4H5O3(17405), H_rad(19); C4H5O3(17405), C4H4O3(18324); + +# Reaction 2002 +chebyshev_reaction('C4H5O3(17405) (+ M) <=> H_rad(19) + C4H4O3(18324) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.97600e+00, 1.65600e+00, -1.81500e-01, -5.49700e-02], + [ 1.49400e+01, 1.97400e-01, 9.67900e-02, 2.16500e-02], + [ 7.78000e-02, 6.13900e-02, 3.01800e-02, 7.58300e-03], + [ 4.57900e-02, -3.08400e-03, -4.67900e-04, 1.11800e-03], + [ 4.77800e-02, -2.10300e-02, -7.89000e-03, 1.94100e-04], + [-7.24200e-03, 6.77000e-03, 2.55300e-03, -9.42600e-05]]) +# Reaction index: Chemkin #2004; RMG #106976 +# Template reaction: Disproportionation +# Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 4.0 + +# Reaction 2003 +reaction('O2(16) + C4H5O3(17405) <=> hydroperoxyl(17) + C4H4O3(18324)', [3.778032e+10, 0.509, 0.0]) +# Reaction index: Chemkin #2005; RMG #107001 +# PDep reaction: PDepNetwork #1514 +# Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); + +# Reaction 2004 +chebyshev_reaction('O2(16) + C4H5O3(17405) (+ M) <=> hydroperoxyl(17) + C4H4O3(18324) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 6.96500e+00, -6.11500e-01, -2.31500e-01, -2.85000e-02], + [ 3.30600e+00, 5.02100e-01, 1.18700e-01, -3.59500e-02], + [ 2.99000e-01, -5.04200e-02, 1.29500e-02, 1.66200e-02], + [ 8.59500e-02, -4.65800e-02, -1.82300e-02, 9.72300e-04], + [ 4.16500e-02, 1.35700e-02, 5.85700e-04, -3.00200e-03], + [ 1.70100e-02, 2.12200e-02, 9.80000e-03, 1.37700e-03]]) +# Reaction index: Chemkin #2006; RMG #108800 +# PDep reaction: PDepNetwork #1534 +# Flux pairs: hydroperoxyl(17), C4H5O5(18665); C4H4O3(18324), C4H5O5(18665); + +# Reaction 2005 +chebyshev_reaction('hydroperoxyl(17) + C4H4O3(18324) (+ M) <=> C4H5O5(18665) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.35100e+00, 1.26600e+00, -2.56400e-01, -1.86100e-02], + [ 3.40400e+00, 5.03300e-01, 9.65700e-02, -4.71000e-02], + [ 1.57700e-01, 1.26100e-02, 3.01500e-02, 1.09400e-02], + [ 8.50600e-02, -2.42500e-02, -5.24700e-03, 4.02600e-03], + [-1.65700e-03, 1.47100e-02, 1.20900e-03, -2.08100e-03], + [-3.44100e-02, 2.11300e-02, 8.00300e-03, 9.18900e-05]]) +# Reaction index: Chemkin #2007; RMG #108102 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2006 +reaction('C4H5O3(17405) + 2BF_radical_2(6) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2008; RMG #108106 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2007 +reaction('C4H5O3(17405) + 2BF_radical_1(4) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2009; RMG #108110 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2008 +reaction('C4H5O3(17405) + 2BF_radical_3(8) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2010; RMG #108114 +# Template reaction: Disproportionation +# Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2009 +reaction('C4H5O3(17405) + 2BF_radical_0(2) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2011; RMG #108118 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(10), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2010 +reaction('C4H5O3(17405) + C8H11O(10) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2012; RMG #108122 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(12), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2011 +reaction('C4H5O3(17405) + C8H11O(12) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2013; RMG #108126 +# Template reaction: Disproportionation +# Flux pairs: C8H11O(14), 2BF(1); C4H5O3(17405), C4H4O3(18324); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2012 +reaction('C4H5O3(17405) + C8H11O(14) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2014; RMG #108411 +# Template reaction: Disproportionation +# Flux pairs: C4H5O3(17405), C4H4O3(18324); H_rad(19), H2(23); +# Estimated from node Root_Ext-1R!H-R_N-4R->O +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2013 +reaction('H_rad(19) + C4H5O3(17405) <=> H2(23) + C4H4O3(18324)', [2.712840e+10, 0.47, 0.0]) +# Reaction index: Chemkin #2015; RMG #108428 +# Template reaction: Disproportionation +# Flux pairs: OH_rad(18), H2O(27); C8H13O2(2692), C8H12O2(3210); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C + +# Reaction 2014 +reaction('OH_rad(18) + C8H13O2(2692) <=> H2O(27) + C8H12O2(3210)', [2.410000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #2016; RMG #108429 +# Template reaction: Disproportionation +# Flux pairs: C8H13O2(2841), C8H12O2(3210); OH_rad(18), H2O(27); +# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C + +# Reaction 2015 +reaction('OH_rad(18) + C8H13O2(2841) <=> H2O(27) + C8H12O2(3210)', [2.410000e+13, 0.0, 0.0]) +# Reaction index: Chemkin #2017; RMG #108559 +# Template reaction: Disproportionation +# Flux pairs: C4H5O3(17405), C4H4O3(18324); hydroperoxyl(17), H2O2(28); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2016 +reaction('hydroperoxyl(17) + C4H5O3(17405) <=> H2O2(28) + C4H4O3(18324)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #2018; RMG #108599 +# Template reaction: Disproportionation +# Flux pairs: C4H5O3(17405), C4H4O3(18324); OH_rad(18), H2O(27); +# Estimated from node Root_Ext-1R!H-R +# Multiplied by reaction path degeneracy 2.0 + +# Reaction 2017 +reaction('OH_rad(18) + C4H5O3(17405) <=> H2O(27) + C4H4O3(18324)', [1.889016e+10, 0.509, 0.0]) +# Reaction index: Chemkin #2019; RMG #108698 +# PDep reaction: PDepNetwork #1516 +# Flux pairs: C4H4O3(18324), C4H4O3(18964); + +# Reaction 2018 +chebyshev_reaction('C4H4O3(18324) (+ M) <=> C4H4O3(18964) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.93800e+00, 3.93900e+00, -2.43500e-02, -1.83300e-03], + [ 8.69600e-01, 5.52600e-03, -6.27800e-03, -7.48500e-03], + [-2.88000e-01, 6.16800e-02, 2.91100e-02, 4.97600e-03], + [-2.48400e-01, 1.53200e-02, 1.33200e-02, 7.86500e-03], + [-1.14300e-01, -1.64400e-02, -7.26300e-03, -3.17600e-04], + [-5.05200e-03, -8.46300e-03, -6.71900e-03, -3.73800e-03]]) +# Reaction index: Chemkin #2020; RMG #108718 +# PDep reaction: PDepNetwork #1516 +# Flux pairs: C4H4O3(18324), C4H4O3(18981); + +# Reaction 2019 +chebyshev_reaction('C4H4O3(18324) (+ M) <=> C4H4O3(18981) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 7.41600e+00, 3.41000e+00, -2.57100e-01, -4.01300e-02], + [-2.14900e-01, 3.17300e-01, 1.11100e-01, -2.80100e-03], + [-7.58400e-01, 1.48900e-02, 3.10600e-02, 2.22200e-02], + [-4.05500e-01, -1.30800e-02, 3.13900e-03, 8.79300e-03], + [-2.17300e-01, 1.06000e-02, 3.97100e-03, 2.79700e-04], + [-9.55800e-02, 1.81000e-02, 6.30100e-03, -8.70200e-04]]) +# Reaction index: Chemkin #2021; RMG #108865 +# PDep reaction: PDepNetwork #1570 +# Flux pairs: C4H4O3(18964), C4H4O3(18981); + +# Reaction 2020 +chebyshev_reaction('C4H4O3(18964) (+ M) <=> C4H4O3(18981) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 8.15600e+00, 3.50100e+00, -2.21400e-01, -3.78900e-02], + [-1.89000e+00, 3.96100e-01, 1.49700e-01, 5.59400e-03], + [-7.63100e-01, 1.83400e-02, 3.18200e-02, 2.24800e-02], + [-2.95100e-01, -1.80300e-02, -4.13100e-03, 3.96000e-03], + [-1.23000e-01, 8.66100e-03, 1.18000e-03, -1.92800e-03], + [-6.33900e-02, 1.47300e-02, 5.46600e-03, -4.58000e-04]]) +# Reaction index: Chemkin #2022; RMG #48399 +# PDep reaction: PDepNetwork #228 +# Flux pairs: R1_44(40), C6H8O(8619); C5H5O(1326), C6H8O(8619); + +# Reaction 2021 +chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.10200e+01, -1.38400e+00, -2.84800e-01, -2.08200e-02], + [ 3.78800e-01, 1.13500e+00, -1.48800e-01, -1.11600e-03], + [-3.86400e-01, 4.61900e-01, -2.38600e-02, -3.21400e-02], + [-3.47200e-01, 1.12300e-01, 2.98900e-02, -1.02800e-02], + [-1.62400e-01, -1.94500e-02, 1.26300e-02, 3.32900e-03], + [-4.61700e-02, -3.50500e-02, -5.88300e-03, 2.71500e-03]]) +# Reaction index: Chemkin #2023; RMG #77251 +# PDep reaction: PDepNetwork #929 +# Flux pairs: C6H8O(1809), C6H8O(8619); + +# Reaction 2022 +chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-6.41500e+00, -6.34600e-02, -1.84000e-01, -5.19700e-02], + [ 1.43200e+01, 5.43400e-01, 3.16200e-02, 2.57700e-02], + [-1.57200e-01, 2.20900e-01, -5.56400e-02, 3.55100e-04], + [-1.99900e-01, 1.61200e-01, -1.57900e-02, -6.91200e-03], + [-1.28900e-01, 9.41400e-02, 1.22000e-02, -2.25600e-03], + [-7.18900e-02, 3.39700e-02, 1.30200e-02, -5.44100e-04]]) +# Reaction index: Chemkin #2024; RMG #77811 +# PDep reaction: PDepNetwork #304 +# Flux pairs: C6H8O(4572), C6H8O(8619); + +# Reaction 2023 +chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.09400e+00, 2.66600e+00, -6.07400e-01, -1.29700e-01], + [ 8.38200e+00, 3.19100e-01, 1.13800e-01, -7.93500e-04], + [-3.49300e+00, 3.41200e-01, 1.21000e-01, 1.23300e-03], + [-7.73900e-01, -2.58300e-01, -9.44000e-02, -1.14500e-03], + [-1.97600e-01, -1.00800e-01, -2.20100e-02, 7.81500e-03], + [-2.53600e-02, 9.82200e-02, 2.95600e-02, -6.32600e-03]]) +# Reaction index: Chemkin #2025; RMG #77838 +# PDep reaction: PDepNetwork #393 +# Flux pairs: C6H8O(5069), C6H8O(8619); + +# Reaction 2024 +chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.33200e+01, 2.58700e+00, -6.38000e-01, -1.32000e-01], + [ 1.32500e+01, 2.38700e-01, 8.37300e-02, -1.81000e-03], + [-2.99800e+00, 3.41100e-01, 1.20900e-01, 1.47300e-03], + [-6.60000e-01, -2.48000e-01, -8.92900e-02, -2.93900e-04], + [-2.55500e-01, -9.60300e-02, -1.62400e-02, 1.05000e-02], + [-9.35100e-02, 1.03700e-01, 3.40800e-02, -4.64000e-03]]) +# Reaction index: Chemkin #2026; RMG #77865 +# PDep reaction: PDepNetwork #395 +# Flux pairs: C6H8O(4568), C6H8O(8619); + +# Reaction 2025 +chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.30200e+01, 2.58800e+00, -6.37300e-01, -1.32000e-01], + [ 1.29400e+01, 2.40500e-01, 8.43900e-02, -1.79400e-03], + [-2.98800e+00, 3.41100e-01, 1.20900e-01, 1.46600e-03], + [-6.81300e-01, -2.48200e-01, -8.94100e-02, -3.15400e-04], + [-2.59800e-01, -9.61200e-02, -1.63700e-02, 1.04400e-02], + [-8.75600e-02, 1.03600e-01, 3.39800e-02, -4.68500e-03]]) +# Reaction index: Chemkin #2027; RMG #77892 +# PDep reaction: PDepNetwork #397 +# Flux pairs: C6H8O(3458), C6H8O(8619); + +# Reaction 2026 +chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.34800e+01, 2.50700e+00, -6.68500e-01, -1.34400e-01], + [ 2.25200e+01, 1.54600e-01, 5.22800e-02, -3.16900e-03], + [-3.19000e+00, 3.37300e-01, 1.19700e-01, 1.75600e-03], + [-5.45400e-01, -2.38600e-01, -8.39600e-02, 1.06300e-03], + [-9.22700e-02, -9.28700e-02, -1.04000e-02, 1.39000e-02], + [-1.67600e-02, 1.05600e-01, 3.80100e-02, -2.22000e-03]]) +# Reaction index: Chemkin #2028; RMG #77919 +# PDep reaction: PDepNetwork #414 +# Flux pairs: C6H8O(5080), C6H8O(8619); + +# Reaction 2027 +chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.38800e+01, 2.51600e+00, -6.79300e-01, -1.49200e-01], + [ 1.35000e+01, 1.75500e-01, 5.16900e-02, -1.08300e-02], + [-3.06200e+00, 2.93900e-01, 9.51200e-02, -7.56700e-03], + [-6.73100e-01, -2.67900e-01, -9.98800e-02, -3.91900e-03], + [-2.55700e-01, -9.56000e-02, -1.53900e-02, 1.10300e-02], + [-1.02100e-01, 1.12700e-01, 3.91900e-02, -2.94100e-03]]) +# Reaction index: Chemkin #2029; RMG #109897 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), C6H8O(4569); + +# Reaction 2028 +chebyshev_reaction('C6H8O(8619) (+ M) <=> C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.76600e+01, 2.75400e+00, -5.66200e-01, -1.27100e-01], + [ 2.32100e+01, -2.98200e-01, -5.18400e-02, 4.76100e-02], + [-3.77500e+00, 2.01300e-01, 5.41500e-02, -1.68400e-02], + [-6.28900e-01, -2.26600e-01, -9.68300e-02, -2.02200e-02], + [ 4.44000e-03, -1.38300e-01, -2.61600e-02, 8.51000e-03], + [ 5.49100e-02, 9.46100e-02, 2.37100e-02, -1.32500e-02]]) +# Reaction index: Chemkin #2030; RMG #77973 +# PDep reaction: PDepNetwork #493 +# Flux pairs: C6H8O(3457), C6H8O(8619); + +# Reaction 2029 +chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.66900e+01, 2.56700e+00, -6.24500e-01, -1.14700e-01], + [ 2.07300e+01, 1.43900e-01, 4.70100e-02, -8.06700e-03], + [-2.75300e+00, 4.64700e-01, 1.74800e-01, 1.16400e-02], + [-6.74100e-01, -3.62800e-02, 2.74500e-03, 1.33900e-02], + [-2.62100e-01, -1.32500e-01, -2.17800e-02, 1.58300e-02], + [-8.59300e-02, -2.70300e-02, -7.68700e-03, 3.48700e-04]]) +# Reaction index: Chemkin #2031; RMG #78030 +# PDep reaction: PDepNetwork #950 +# Flux pairs: C6H8O(1955), C6H8O(8619); + +# Reaction 2030 +chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.89600e+00, 1.26100e+00, 3.27000e-02, -7.52400e-02], + [ 1.13000e+01, -8.88700e-02, 1.38300e-01, 7.98300e-02], + [-9.47800e-02, 1.44800e-01, -1.00300e-01, 3.18200e-02], + [-2.68800e-01, 2.35100e-01, -4.52000e-02, -1.76900e-02], + [-2.22100e-01, 1.31700e-01, 1.80600e-02, -1.68400e-02], + [-1.14100e-01, 2.88300e-02, 2.42600e-02, -2.45400e-03]]) +# Reaction index: Chemkin #2032; RMG #79268 +# PDep reaction: PDepNetwork #384 +# Flux pairs: C6H8O(5930), C6H8O(8619); + +# Reaction 2031 +chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-8.41100e+00, -3.68600e-01, 1.14300e-02, -5.03600e-02], + [ 1.27000e+01, 5.32200e-01, -7.55600e-02, 9.34800e-02], + [-1.62700e-01, 4.67100e-01, -1.02000e-01, -1.39200e-02], + [-3.12800e-01, 2.27300e-01, 3.15900e-02, -3.43300e-02], + [-1.52700e-01, 5.06100e-02, 4.82500e-02, -1.01100e-03], + [-5.84800e-02, -7.92400e-03, 1.15700e-02, 8.68400e-03]]) +# Reaction index: Chemkin #2033; RMG #80107 +# PDep reaction: PDepNetwork #966 +# Flux pairs: C6H8O(6376), C6H8O(8619); + +# Reaction 2032 +chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 5.90700e+00, 1.62800e+00, 2.84300e-02, -4.17700e-02], + [ 1.79700e+00, 3.34700e-01, -6.50900e-02, 6.90100e-02], + [-2.49200e-01, 4.92900e-01, -9.74300e-02, 1.26200e-02], + [-3.83300e-01, 2.24500e-01, 6.76600e-03, -4.07700e-02], + [-1.60600e-01, 6.40700e-02, 5.06000e-02, -5.54400e-03], + [-6.12200e-02, -4.91400e-03, 1.74600e-02, 1.02100e-02]]) +# Reaction index: Chemkin #2034; RMG #80386 +# PDep reaction: PDepNetwork #965 +# Flux pairs: C6H8O(8620), C6H8O(8619); + +# Reaction 2033 +chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.68300e+00, 1.64500e+00, 4.76400e-02, -2.78100e-02], + [ 3.01700e+00, 3.02900e-02, -4.40500e-02, 3.90900e-02], + [ 6.10800e-02, 4.66900e-01, -9.97100e-02, 3.34600e-02], + [-4.30900e-01, 2.53100e-01, -9.20100e-03, -3.06900e-02], + [-1.95600e-01, 5.60900e-02, 3.90800e-02, -1.77700e-02], + [-2.76800e-02, 6.17400e-03, 2.29300e-02, 9.54600e-03]]) +# Reaction index: Chemkin #2035; RMG #81319 +# PDep reaction: PDepNetwork #967 +# Flux pairs: C6H8O(8883), C6H8O(8619); + +# Reaction 2034 +chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(8619) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.11700e+00, 1.66300e+00, 4.88800e-02, -2.30000e-02], + [ 3.51400e+00, -5.01000e-02, -3.21700e-02, 2.98700e-02], + [ 2.22300e-01, 4.42100e-01, -1.02200e-01, 3.62100e-02], + [-3.96800e-01, 2.77400e-01, -1.41600e-02, -2.45800e-02], + [-2.47600e-01, 5.34700e-02, 3.85300e-02, -2.11000e-02], + [-6.18300e-02, 1.51400e-03, 2.21500e-02, 7.71600e-03]]) +# Reaction index: Chemkin #2036; RMG #109902 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), C6H8O(7194); + +# Reaction 2035 +chebyshev_reaction('C6H8O(8619) (+ M) <=> C6H8O(7194) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.80000e+01, 2.86500e+00, -5.17000e-01, -1.13800e-01], + [ 2.31300e+01, -1.33200e-01, 2.45300e-02, 7.26800e-02], + [-3.88800e+00, 2.36200e-01, 8.06800e-02, 4.91400e-03], + [-7.35400e-01, -3.17800e-01, -1.20600e-01, -4.11300e-03], + [-6.93300e-02, -2.94300e-01, -8.13700e-02, 1.49100e-02], + [ 2.54900e-02, -4.73300e-02, -3.72800e-02, -2.04100e-02]]) +# Reaction index: Chemkin #2037; RMG #109847 +# PDep reaction: PDepNetwork #1577 +# Flux pairs: C4H4O3(18981), C4H4O3(18964); O2(16), O2(16); + +# Reaction 2036 +chebyshev_reaction('O2(16) + C4H4O3(18981) (+ M) <=> O2(16) + C4H4O3(18964) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.11800e+01, -8.01400e-06, -5.59200e-06, -3.15700e-06], + [ 2.33300e+01, 5.76400e-06, 4.02200e-06, 2.27100e-06], + [-5.34700e-02, -9.78800e-08, -6.82900e-08, -3.85500e-08], + [-3.55600e-02, 4.92200e-08, 3.43500e-08, 1.93900e-08], + [-1.17300e-02, 2.20000e-08, 1.53500e-08, 8.66500e-09], + [-4.06100e-03, 1.59100e-09, 1.11000e-09, 6.26800e-10]]) +# Reaction index: Chemkin #2038; RMG #109848 +# PDep reaction: PDepNetwork #1577 +# Flux pairs: C4H4O3(18981), C4H4O3(18324); O2(16), O2(16); + +# Reaction 2037 +chebyshev_reaction('O2(16) + C4H4O3(18981) (+ M) <=> O2(16) + C4H4O3(18324) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.85800e+01, -7.93700e-06, -5.53800e-06, -3.12600e-06], + [ 2.49400e+01, 5.79000e-06, 4.04000e-06, 2.28100e-06], + [ 4.33400e-01, -1.06700e-07, -7.44400e-08, -4.20200e-08], + [ 5.19400e-02, 4.03500e-08, 2.81600e-08, 1.59000e-08], + [ 7.30400e-03, 1.86700e-08, 1.30300e-08, 7.35300e-09], + [ 8.97800e-03, 1.32400e-09, 9.24200e-10, 5.21800e-10]]) +# Reaction index: Chemkin #2039; RMG #109898 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), C6H8O(7508); + +# Reaction 2038 +chebyshev_reaction('C6H8O(8619) (+ M) <=> C6H8O(7508) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.17900e+01, 3.29600e+00, -3.48200e-01, -1.00400e-01], + [ 2.57500e+01, 2.42600e-01, 1.39100e-01, 5.02200e-02], + [-3.02200e+00, 3.81700e-01, 1.27600e-01, -1.51500e-03], + [-7.46400e-01, -4.02500e-02, -2.00900e-02, -4.95400e-03], + [-2.48100e-01, -1.01600e-01, -1.47600e-02, 1.39900e-02], + [-8.20800e-02, -2.70000e-03, -1.22000e-03, 3.13500e-04]]) +# Reaction index: Chemkin #2040; RMG #109903 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1786); + +# Reaction 2039 +chebyshev_reaction('C6H8O(8619) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.24600e+01, 3.53000e-01, -1.74000e-01, 9.62700e-03], + [ 2.51300e+01, 1.03000e+00, -3.93500e-02, -3.17800e-02], + [-5.82900e-01, 4.19400e-01, 4.92200e-02, -3.28000e-02], + [-3.19900e-01, 6.73900e-02, 4.60900e-02, 1.15800e-03], + [-1.11300e-01, -5.18400e-02, 1.18400e-02, 8.86500e-03], + [-2.40600e-02, -5.08300e-02, -5.99200e-03, 4.54800e-03]]) +# Reaction index: Chemkin #2041; RMG #109904 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1777); + +# Reaction 2040 +chebyshev_reaction('C6H8O(8619) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.67900e+01, 7.87500e-01, -2.42800e-01, -4.89100e-03], + [ 2.76700e+01, 9.17700e-01, 6.17800e-02, -3.93900e-02], + [-6.42500e-01, 2.41900e-01, 7.48500e-02, -1.36100e-02], + [-3.09800e-01, -1.44700e-02, 3.52500e-02, 1.08600e-02], + [-1.00800e-01, -6.42900e-02, -2.33300e-03, 1.09500e-02], + [-2.55800e-02, -3.67600e-02, -1.35000e-02, 2.45700e-03]]) +# Reaction index: Chemkin #2042; RMG #109906 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1325); + +# Reaction 2041 +chebyshev_reaction('C6H8O(8619) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.15000e+01, 1.14600e+00, -3.59300e-01, -7.34700e-02], + [ 2.95200e+01, 4.77100e-01, 1.88900e-01, 2.76700e-02], + [-9.86900e-01, 2.11200e-01, 3.80100e-02, -1.52400e-02], + [-3.86700e-01, 1.29000e-02, 2.16300e-02, 5.20000e-03], + [-1.44500e-01, -4.75400e-02, 2.62600e-03, 1.18900e-02], + [-3.93100e-02, -3.07900e-02, -1.34400e-02, 1.41200e-03]]) +# Reaction index: Chemkin #2043; RMG #109907 +# PDep reaction: PDepNetwork #1584 +# Flux pairs: C6H8O(8619), R1_44(40); C6H8O(8619), C5H5O(1347); + +# Reaction 2042 +chebyshev_reaction('C6H8O(8619) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.75900e+01, 1.73100e+00, -1.57700e-01, -6.37000e-02], + [ 3.05700e+01, 8.74700e-02, 5.28000e-02, 2.18000e-02], + [-2.71200e+00, 1.50500e-01, 7.33900e-02, 1.80000e-02], + [-8.97600e-01, -6.32100e-03, -3.79100e-03, -1.16700e-03], + [-2.19100e-01, -5.00200e-02, -1.90500e-02, -9.56200e-05], + [-1.55400e-02, -1.55500e-02, -7.58900e-03, -2.01300e-03]]) +# Reaction index: Chemkin #2044; RMG #108934 +# PDep reaction: PDepNetwork #1516 +# Flux pairs: C4H4O3(18324), C4H4O3(19091); + +# Reaction 2043 +chebyshev_reaction('C4H4O3(18324) (+ M) <=> C4H4O3(19091) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.34900e+00, 3.34900e+00, -2.83200e-01, -4.35900e-02], + [-3.37900e-01, 2.27300e-01, 7.06400e-02, -9.74000e-03], + [-1.11100e+00, -3.16700e-02, 1.09800e-02, 1.89800e-02], + [-5.58800e-01, -3.17400e-02, -3.20100e-03, 8.96400e-03], + [-2.11100e-01, 4.69600e-03, 2.93200e-03, 1.28600e-03], + [-3.53500e-02, 1.72700e-02, 6.45400e-03, -4.44900e-04]]) +# Reaction index: Chemkin #2045; RMG #108981 +# PDep reaction: PDepNetwork #1570 +# Flux pairs: C4H4O3(18964), C4H4O3(19091); + +# Reaction 2044 +chebyshev_reaction('C4H4O3(18964) (+ M) <=> C4H4O3(19091) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.89600e+00, 3.43600e+00, -2.49100e-01, -4.18900e-02], + [-2.15100e+00, 3.26700e-01, 1.14500e-01, -3.26600e-03], + [-1.11500e+00, -4.15100e-03, 2.21400e-02, 2.06600e-02], + [-4.57700e-01, -2.53500e-02, -4.66900e-03, 5.96700e-03], + [-1.35800e-01, 5.99500e-03, 1.25900e-03, -7.65800e-04], + [-1.60100e-02, 1.58900e-02, 5.93000e-03, -4.67400e-04]]) +# Reaction index: Chemkin #2046; RMG #109077 +# PDep reaction: PDepNetwork #1571 +# Flux pairs: C4H4O3(18981), C4H4O3(19091); + +# Reaction 2045 +chebyshev_reaction('C4H4O3(18981) (+ M) <=> C4H4O3(19091) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 4.47300e+00, 3.52300e-01, -8.41200e-02, 4.65600e-02], + [ 3.47600e+00, 3.98100e-01, -3.74700e-02, 4.17400e-02], + [-9.53500e-01, 6.66400e-02, 5.31300e-02, 8.85400e-03], + [-4.63200e-01, -3.31100e-02, 4.44300e-02, 2.07300e-03], + [-1.95000e-01, -7.64200e-03, 1.42800e-02, -2.49100e-04], + [-7.74800e-02, 2.03000e-02, 1.30000e-03, -2.24400e-03]]) +# Reaction index: Chemkin #2047; RMG #113871 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C8H10O(1397); C2H5(127), H_rad(19); + +# Reaction 2046 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.24500e-01, -1.82600e+00, -1.72800e-01, -3.66800e-02], + [ 7.64000e+00, 6.19600e-01, -1.02000e-01, 1.43400e-02], + [ 6.56800e-01, 4.26600e-01, -5.67600e-02, -1.19200e-02], + [ 1.16300e-01, 2.47000e-01, 1.13600e-02, -1.98000e-02], + [-4.71100e-02, 7.64200e-02, 3.30400e-02, -1.84800e-02], + [-5.71800e-02, -8.69100e-03, 2.78700e-02, -7.41500e-03]]) +# Reaction index: Chemkin #2048; RMG #113872 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C8H10O(1422); C2H5(127), H_rad(19); + +# Reaction 2047 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 2.58800e+00, -1.52300e+00, -9.83700e-02, -1.51300e-03], + [ 6.80200e+00, 7.71000e-01, -1.33500e-01, -1.31500e-02], + [ 4.01100e-01, 3.87000e-01, -1.61400e-02, -2.42800e-02], + [-1.36100e-01, 8.31900e-02, 4.76200e-02, -1.66300e-02], + [-5.21600e-02, -2.80300e-02, 3.92000e-02, -2.05400e-04], + [ 2.35600e-02, -1.89800e-02, 8.73500e-03, 7.24400e-03]]) +# Reaction index: Chemkin #2049; RMG #113873 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C7H8O(1423); C2H5(127), R1_44(40); + +# Reaction 2048 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[ 1.98900e+00, -1.85900e+00, -1.75900e-01, -3.92200e-02], + [ 7.17400e+00, 5.98400e-01, -9.45900e-02, 1.75800e-02], + [ 7.09000e-01, 4.15200e-01, -6.19500e-02, -8.40700e-03], + [ 1.14400e-01, 2.52500e-01, 3.36700e-03, -1.76500e-02], + [-4.90100e-02, 8.61700e-02, 2.72200e-02, -1.90700e-02], + [-5.85200e-02, -2.47000e-03, 2.65900e-02, -9.68400e-03]]) +# Reaction index: Chemkin #2050; RMG #113874 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C8H10O(1374); C2H5(127), H_rad(19); + +# Reaction 2049 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.41500e+00, -2.54400e+00, -4.46400e-01, -2.90900e-02], + [ 1.07500e+01, 1.24100e+00, 2.61700e-02, -1.93800e-02], + [ 9.52900e-01, 5.33700e-01, -2.30100e-03, -3.84200e-02], + [ 1.34800e-01, 2.75200e-01, 6.26200e-02, -2.54600e-02], + [-6.00800e-02, 5.53100e-02, 6.36400e-02, 5.57000e-04], + [-7.44500e-02, -3.73600e-02, 2.75900e-02, 1.06400e-02]]) +# Reaction index: Chemkin #2051; RMG #113875 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C6H7O(1325); C2H5(127), C2H4(103); + +# Reaction 2050 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.23400e+00, -2.73200e+00, -5.00200e-01, -3.86300e-02], + [ 1.01900e+01, 1.27200e+00, 3.17500e-02, -2.42900e-02], + [ 9.85200e-01, 5.93100e-01, 1.96600e-02, -2.68300e-02], + [ 1.24400e-01, 3.02300e-01, 6.44300e-02, -1.95400e-02], + [-7.96900e-02, 4.81900e-02, 5.25500e-02, -4.64200e-03], + [-8.43900e-02, -4.27600e-02, 2.36800e-02, 5.58400e-03]]) +# Reaction index: Chemkin #2052; RMG #113877 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C7H8O(7420); C2H5(127), R1_44(40); + +# Reaction 2051 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-1.11600e+01, -3.32600e+00, -7.66900e-01, -1.01300e-01], + [ 1.55900e+01, 2.30000e+00, 1.48000e-01, -6.27500e-02], + [ 2.94400e-01, 4.50600e-01, 1.96700e-01, -5.38700e-03], + [-7.85800e-02, 5.87800e-02, 9.49800e-02, 3.00500e-02], + [-6.46800e-02, -2.16500e-02, 7.03300e-03, 1.09400e-02], + [-5.68500e-02, -2.66500e-02, -9.60700e-03, -1.30700e-03]]) +# Reaction index: Chemkin #2053; RMG #113878 +# PDep reaction: PDepNetwork #1728 +# Flux pairs: C6H6O(1445), C7H8O(13282); C2H5(127), R1_44(40); + +# Reaction 2052 +chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-9.69500e+00, -5.53500e+00, -1.13100e+00, -8.38400e-02], + [ 1.29000e+01, 3.54000e+00, 2.69900e-01, -9.54500e-02], + [-3.25300e-01, 6.64300e-01, 1.90300e-01, -1.56400e-04], + [-1.85100e-01, 2.15000e-01, 9.29100e-02, 1.11000e-02], + [-5.29700e-02, 7.12000e-02, 3.06000e-02, 4.72100e-03], + [-4.80200e-02, -1.21500e-02, 3.20800e-03, 9.38600e-04]]) +# Reaction index: Chemkin #2054; RMG #16991 +# PDep reaction: PDepNetwork #179 +# Flux pairs: NC3H7O(261), [CH2][O](2650); NC3H7O(261), C2H5(127); + +# Reaction 2053 +chebyshev_reaction('NC3H7O(261) (+ M) <=> [CH2][O](2650) + C2H5(127) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.06600e+01, 1.80400e+00, -1.18400e-01, -4.99000e-02], + [ 2.54500e+01, 1.41500e-01, 7.84000e-02, 2.57600e-02], + [-1.96500e-01, -1.87300e-02, -7.53400e-03, 3.87100e-04], + [-3.10500e-03, -1.59800e-02, -9.72000e-03, -3.95400e-03], + [-9.99700e-03, 8.15100e-04, -2.97000e-06, -4.93800e-04], + [-2.64500e-02, 5.22600e-03, 3.18400e-03, 1.31800e-03]]) +# Reaction index: Chemkin #2055; RMG #47290 +# PDep reaction: PDepNetwork #502 +# Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); + +# Reaction 2054 +chebyshev_reaction('CH2O(86) + C3H6(177) (+ M) <=> [CH2][O](2650) + C3H6(177) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.74100e+01, -6.96900e-06, -4.86300e-06, -2.74500e-06], + [ 2.65500e+01, 4.56300e-06, 3.18400e-06, 1.79800e-06], + [ 5.30600e-01, -1.05800e-07, -7.37900e-08, -4.16500e-08], + [ 1.47100e-01, 2.43400e-08, 1.69900e-08, 9.58900e-09], + [ 3.75000e-02, 1.33800e-08, 9.33800e-09, 5.27100e-09], + [ 8.63000e-03, 2.13000e-09, 1.48600e-09, 8.39100e-10]], + options='duplicate') +# Reaction index: Chemkin #2056; RMG #47777 +# PDep reaction: PDepNetwork #500 +# Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); + +# Reaction 2055 +chebyshev_reaction('CH2O(86) + C3H6(177) (+ M) <=> [CH2][O](2650) + C3H6(177) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.63900e+01, -6.91500e-06, -4.82500e-06, -2.72400e-06], + [ 2.60800e+01, 4.52600e-06, 3.15800e-06, 1.78300e-06], + [ 5.18700e-01, -1.04200e-07, -7.27200e-08, -4.10500e-08], + [ 1.42200e-01, 2.44100e-08, 1.70300e-08, 9.61400e-09], + [ 4.04000e-02, 1.32600e-08, 9.25300e-09, 5.22400e-09], + [ 1.26100e-02, 2.11200e-09, 1.47400e-09, 8.32100e-10]], + options='duplicate') +# Reaction index: Chemkin #2057; RMG #51195 +# PDep reaction: PDepNetwork #646 +# Flux pairs: C2H4(103), C2H4(103); CH2O(86), [CH2][O](2650); + +# Reaction 2056 +chebyshev_reaction('CH2O(86) + C2H4(103) (+ M) <=> [CH2][O](2650) + C2H4(103) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.71700e+01, -6.60800e-06, -4.61100e-06, -2.60300e-06], + [ 2.65500e+01, 4.30600e-06, 3.00400e-06, 1.69600e-06], + [ 4.82400e-01, -9.47200e-08, -6.60900e-08, -3.73100e-08], + [ 1.45300e-01, 2.48500e-08, 1.73400e-08, 9.78900e-09], + [ 4.41900e-02, 1.24500e-08, 8.68700e-09, 4.90400e-09], + [ 1.37300e-02, 1.96200e-09, 1.36900e-09, 7.72900e-10]]) +# Reaction index: Chemkin #2058; RMG #53453 +# PDep reaction: PDepNetwork #720 +# Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), [CH2][O](2650); + +# Reaction 2057 +chebyshev_reaction('CH2O(86) + CH2O(86) (+ M) <=> [CH2][O](2650) + [CH2][O](2650) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-4.86800e+01, -2.28000e-01, -1.29900e-01, -4.73600e-02], + [ 4.62300e+01, 2.02400e-01, 1.09400e-01, 3.42300e-02], + [-1.70200e-01, 2.29000e-02, 1.71700e-02, 9.98300e-03], + [-8.17900e-02, -4.24300e-03, -1.51700e-03, 4.18600e-04], + [-2.94500e-02, -3.28200e-03, -1.95600e-03, -7.51300e-04], + [-7.02400e-03, -1.29500e-03, -8.36600e-04, -3.95300e-04]]) +# Reaction index: Chemkin #2059; RMG #53774 +# PDep reaction: PDepNetwork #719 +# Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); + +# Reaction 2058 +chebyshev_reaction('CH2O(86) + CH2O(86) (+ M) <=> CH2O(86) + [CH2][O](2650) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.19400e+01, -5.88500e-06, -4.10700e-06, -2.31800e-06], + [ 4.67700e+01, 4.03700e-06, 2.81700e-06, 1.59000e-06], + [ 1.60200e-01, -3.53600e-08, -2.46700e-08, -1.39200e-08], + [ 5.33600e-02, 4.31700e-08, 3.01200e-08, 1.70000e-08], + [ 1.23100e-02, 1.92900e-08, 1.34600e-08, 7.60000e-09], + [ 2.19700e-03, 4.72700e-09, 3.29900e-09, 1.86200e-09]], + options='duplicate') +# Reaction index: Chemkin #2060; RMG #54004 +# PDep reaction: PDepNetwork #718 +# Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); + +# Reaction 2059 +chebyshev_reaction('CH2O(86) + CH2O(86) (+ M) <=> CH2O(86) + [CH2][O](2650) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-5.22200e+01, -7.31200e-06, -5.10200e-06, -2.88000e-06], + [ 4.68000e+01, 4.82500e-06, 3.36600e-06, 1.90000e-06], + [ 1.75500e-01, -1.19100e-07, -8.30700e-08, -4.68900e-08], + [ 7.20800e-02, 2.27000e-08, 1.58400e-08, 8.94100e-09], + [ 3.04100e-02, 1.45700e-08, 1.01700e-08, 5.73900e-09], + [ 1.17500e-02, 2.46900e-09, 1.72300e-09, 9.72600e-10]], + options='duplicate') +# Reaction index: Chemkin #2061; RMG #62027 +# PDep reaction: PDepNetwork #778 +# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); + +# Reaction 2060 +chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.57100e+01, -9.12800e-06, -6.36900e-06, -3.59600e-06], + [ 2.62300e+01, 6.12500e-06, 4.27400e-06, 2.41300e-06], + [ 5.45400e-01, -1.70900e-07, -1.19300e-07, -6.73200e-08], + [ 1.03400e-01, 1.74200e-08, 1.21500e-08, 6.86100e-09], + [ 2.13200e-02, 1.89600e-08, 1.32300e-08, 7.46700e-09], + [ 6.40400e-03, 3.81900e-09, 2.66500e-09, 1.50400e-09]], + options='duplicate') +# Reaction index: Chemkin #2062; RMG #62166 +# PDep reaction: PDepNetwork #777 +# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); + +# Reaction 2061 +chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.60100e+01, -5.94800e-06, -4.15000e-06, -2.34300e-06], + [ 2.55500e+01, 4.25300e-06, 2.96700e-06, 1.67500e-06], + [ 5.36500e-01, -1.31700e-07, -9.18700e-08, -5.18600e-08], + [ 1.37700e-01, -1.57400e-09, -1.09900e-09, -6.20400e-10], + [ 3.71100e-02, 8.22400e-09, 5.73800e-09, 3.24000e-09], + [ 1.55000e-02, 1.28100e-09, 8.94000e-10, 5.04700e-10]], + options='duplicate') +# Reaction index: Chemkin #2063; RMG #62253 +# PDep reaction: PDepNetwork #776 +# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); + +# Reaction 2062 +chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.62400e+01, -4.35100e-06, -3.03600e-06, -1.71400e-06], + [ 2.70100e+01, 2.89700e-06, 2.02200e-06, 1.14100e-06], + [ 5.27500e-01, -6.70500e-08, -4.67900e-08, -2.64100e-08], + [ 1.29000e-01, 9.76500e-09, 6.81300e-09, 3.84600e-09], + [ 1.65000e-02, 1.08000e-08, 7.53600e-09, 4.25400e-09], + [-9.23400e-04, 2.69800e-09, 1.88300e-09, 1.06300e-09]], + options='duplicate') +# Reaction index: Chemkin #2064; RMG #62336 +# PDep reaction: PDepNetwork #775 +# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); + +# Reaction 2063 +chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.71300e+01, -9.68600e-06, -6.75900e-06, -3.81600e-06], + [ 2.73400e+01, 6.53000e-06, 4.55700e-06, 2.57200e-06], + [ 3.32700e-01, -1.84900e-07, -1.29000e-07, -7.28200e-08], + [ 6.80500e-02, 1.56200e-08, 1.09000e-08, 6.15400e-09], + [ 1.38900e-02, 1.99800e-08, 1.39400e-08, 7.87100e-09], + [ 5.25200e-03, 4.12100e-09, 2.87500e-09, 1.62300e-09]], + options='duplicate') +# Reaction index: Chemkin #2065; RMG #69326 +# PDep reaction: PDepNetwork #853 +# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); + +# Reaction 2064 +chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.75000e+01, -8.58000e-06, -5.98700e-06, -3.38000e-06], + [ 2.70200e+01, 5.75500e-06, 4.01500e-06, 2.26700e-06], + [ 5.60700e-01, -1.60100e-07, -1.11700e-07, -6.30700e-08], + [ 1.34900e-01, 1.67100e-08, 1.16600e-08, 6.58200e-09], + [ 3.36500e-02, 1.77700e-08, 1.24000e-08, 7.00200e-09], + [ 1.03000e-02, 3.54200e-09, 2.47100e-09, 1.39500e-09]], + options='duplicate') +# Reaction index: Chemkin #2066; RMG #69398 +# PDep reaction: PDepNetwork #852 +# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); + +# Reaction 2065 +chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.29800e+01, -2.04100e-01, -1.09700e-01, -3.49800e-02], + [ 2.52700e+01, 2.60100e-01, 1.34900e-01, 3.84700e-02], + [ 9.50200e-02, -3.61000e-02, -1.17700e-02, 3.12000e-03], + [ 2.90200e-02, -2.43400e-02, -1.49600e-02, -6.13500e-03], + [ 2.48300e-02, -1.69500e-04, -1.36100e-03, -1.70800e-03], + [ 1.41100e-02, 3.48100e-03, 1.92300e-03, 5.75800e-04]], + options='duplicate') +# Reaction index: Chemkin #2067; RMG #69515 +# PDep reaction: PDepNetwork #851 +# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); + +# Reaction 2066 +chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.49500e+01, -8.59800e-06, -6.00000e-06, -3.38700e-06], + [ 2.53200e+01, 5.76900e-06, 4.02500e-06, 2.27200e-06], + [ 4.92000e-01, -1.60800e-07, -1.12200e-07, -6.33200e-08], + [ 1.51900e-01, 1.66000e-08, 1.15800e-08, 6.53800e-09], + [ 5.97100e-02, 1.78700e-08, 1.24700e-08, 7.03900e-09], + [ 3.58400e-02, 3.60000e-09, 2.51200e-09, 1.41800e-09]], + options='duplicate') +# Reaction index: Chemkin #2068; RMG #69624 +# PDep reaction: PDepNetwork #850 +# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); + +# Reaction 2067 +chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.86500e+01, -8.42900e-06, -5.88100e-06, -3.32000e-06], + [ 2.69600e+01, 5.65100e-06, 3.94300e-06, 2.22600e-06], + [ 5.15400e-01, -1.56800e-07, -1.09400e-07, -6.17400e-08], + [ 1.60000e-01, 1.67900e-08, 1.17100e-08, 6.61200e-09], + [ 3.88900e-02, 1.75400e-08, 1.22400e-08, 6.90800e-09], + [ 9.81200e-03, 3.51300e-09, 2.45200e-09, 1.38400e-09]], + options='duplicate') +# Reaction index: Chemkin #2069; RMG #69706 +# PDep reaction: PDepNetwork #849 +# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); + +# Reaction 2068 +chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.19300e+01, -3.29500e-01, -1.79900e-01, -5.90900e-02], + [ 2.55600e+01, 2.35000e-01, 1.13800e-01, 2.38000e-02], + [ 2.06500e-01, 5.02600e-02, 3.36100e-02, 1.58800e-02], + [ 1.39000e-02, 7.86100e-03, 7.38700e-03, 5.48600e-03], + [-2.44200e-02, -2.17700e-04, 5.55700e-04, 1.00900e-03], + [-1.30200e-02, -7.20400e-04, -5.48500e-04, -2.52500e-04]], + options='duplicate') +# Reaction index: Chemkin #2070; RMG #69826 +# PDep reaction: PDepNetwork #848 +# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); + +# Reaction 2069 +chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.63300e+01, -8.42900e-06, -5.88100e-06, -3.32000e-06], + [ 2.60500e+01, 5.65200e-06, 3.94300e-06, 2.22600e-06], + [ 5.72500e-01, -1.56500e-07, -1.09200e-07, -6.16500e-08], + [ 1.36600e-01, 1.69600e-08, 1.18400e-08, 6.68200e-09], + [ 4.04400e-02, 1.76700e-08, 1.23300e-08, 6.95900e-09], + [ 8.21200e-03, 3.60400e-09, 2.51500e-09, 1.42000e-09]], + options='duplicate') +# Reaction index: Chemkin #2071; RMG #73942 +# PDep reaction: PDepNetwork #879 +# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); + +# Reaction 2070 +chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.53100e+01, -4.87500e-05, -3.40200e-05, -1.92000e-05], + [ 2.53800e+01, 4.65800e-05, 3.25000e-05, 1.83500e-05], + [ 5.00200e-01, -3.08300e-06, -2.15100e-06, -1.21400e-06], + [ 1.27300e-01, -1.05200e-06, -7.34200e-07, -4.14500e-07], + [ 2.26000e-02, -1.45000e-07, -1.01200e-07, -5.71400e-08], + [ 2.92400e-03, 8.22600e-09, 5.73800e-09, 3.23800e-09]], + options='duplicate') +# Reaction index: Chemkin #2072; RMG #74033 +# PDep reaction: PDepNetwork #878 +# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); + +# Reaction 2071 +chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.38200e+01, -1.03100e-03, -7.18400e-04, -4.04600e-04], + [ 2.69900e+01, -3.39500e-04, -2.36100e-04, -1.32400e-04], + [ 1.35700e-01, 4.86900e-04, 3.39500e-04, 1.91400e-04], + [-1.45800e-01, 4.84200e-04, 3.37300e-04, 1.89700e-04], + [-1.39900e-01, 2.63800e-04, 1.83600e-04, 1.03100e-04], + [-6.84700e-02, 8.14400e-05, 5.65700e-05, 3.16600e-05]], + options='duplicate') +# Reaction index: Chemkin #2073; RMG #74101 +# PDep reaction: PDepNetwork #877 +# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); + +# Reaction 2072 +chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.14400e+01, -1.03300e-01, -6.70300e-02, -3.26800e-02], + [ 2.57500e+01, 7.48500e-02, 4.73400e-02, 2.18000e-02], + [ 2.19900e-01, 2.22400e-02, 1.50100e-02, 7.90200e-03], + [-9.90600e-02, 6.27300e-03, 4.42300e-03, 2.53100e-03], + [-6.60500e-02, -2.63600e-04, -3.76900e-05, 1.29200e-04], + [-7.77200e-03, -2.20700e-03, -1.41600e-03, -6.68900e-04]], + options='duplicate') +# Reaction index: Chemkin #2074; RMG #76176 +# PDep reaction: PDepNetwork #876 +# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); + +# Reaction 2073 +chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.78100e+01, -9.66300e-06, -6.74300e-06, -3.80600e-06], + [ 2.81200e+01, 6.45500e-06, 4.50400e-06, 2.54300e-06], + [ 1.95100e-01, -4.94300e-08, -3.44900e-08, -1.94600e-08], + [ 5.97700e-02, -4.55500e-08, -3.17800e-08, -1.79400e-08], + [ 1.43300e-02, 2.59600e-08, 1.81100e-08, 1.02300e-08], + [ 3.87700e-03, 5.92700e-09, 4.13600e-09, 2.33500e-09]], + options='duplicate') +# Reaction index: Chemkin #2075; RMG #107061 +# PDep reaction: PDepNetwork #1466 +# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); + +# Reaction 2074 +chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.30500e+01, -2.30600e-01, -1.24100e-01, -3.96200e-02], + [ 2.56300e+01, 2.84800e-01, 1.46800e-01, 4.07200e-02], + [ 3.35400e-02, -2.68800e-02, -4.75800e-03, 7.26000e-03], + [-2.13200e-02, -3.18100e-02, -1.88500e-02, -7.06300e-03], + [ 6.08000e-03, -1.89600e-03, -2.89800e-03, -2.81100e-03], + [ 5.97600e-03, 6.30200e-03, 3.25400e-03, 7.55700e-04]], + options='duplicate') +# Reaction index: Chemkin #2076; RMG #107136 +# PDep reaction: PDepNetwork #1465 +# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); + +# Reaction 2075 +chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.42500e+01, -3.58900e-01, -1.89000e-01, -5.62600e-02], + [ 2.64700e+01, 2.73900e-01, 1.28900e-01, 2.43600e-02], + [ 1.23500e-01, 6.57600e-02, 4.28100e-02, 1.91300e-02], + [-6.72600e-02, 9.94500e-03, 9.20600e-03, 6.66100e-03], + [-5.22800e-02, -4.64000e-03, -1.60100e-03, 5.95800e-04], + [-1.44000e-02, -5.03300e-03, -2.89600e-03, -9.83000e-04]], + options='duplicate') +# Reaction index: Chemkin #2077; RMG #107222 +# PDep reaction: PDepNetwork #1464 +# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); + +# Reaction 2076 +chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.19300e+01, -3.52000e-01, -1.85800e-01, -5.55400e-02], + [ 2.54300e+01, 2.73400e-01, 1.30900e-01, 2.67900e-02], + [ 3.00400e-02, 7.58200e-02, 4.74700e-02, 2.01500e-02], + [-1.34800e-01, 1.05700e-02, 1.01300e-02, 7.45000e-03], + [-9.06300e-02, -7.05400e-03, -2.71800e-03, 4.55100e-04], + [-2.97400e-02, -7.52300e-03, -4.37200e-03, -1.54700e-03]], + options='duplicate') +# Reaction index: Chemkin #2078; RMG #107301 +# PDep reaction: PDepNetwork #1463 +# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); + +# Reaction 2077 +chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-2.37900e+01, -1.14400e-01, -7.02000e-02, -3.04400e-02], + [ 2.60600e+01, 1.46800e-01, 8.83200e-02, 3.65100e-02], + [ 6.13200e-02, -2.20600e-02, -1.07000e-02, -1.81200e-03], + [-2.34300e-02, -1.37700e-02, -9.30800e-03, -4.81000e-03], + [ 1.01500e-02, 6.27400e-04, -7.08700e-06, -4.36200e-04], + [ 1.45800e-02, 3.17300e-03, 2.02100e-03, 9.32600e-04]], + options='duplicate') +# Reaction index: Chemkin #2079; RMG #116725 +# PDep reaction: PDepNetwork #609 +# Flux pairs: C6H8O(3458), C8H11O(10); C3H6(177), R1_44(40); + +# Reaction 2078 +chebyshev_reaction('C3H6(177) + C6H8O(3458) (+ M) <=> R1_44(40) + C8H11O(10) (+ M)', + Tmin=300.0, Tmax=2010.0, + Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), + coeffs=[[-3.05000e+01, -5.28000e-09, -3.68400e-09, -2.08000e-09], + [ 2.56500e+01, 3.12400e-09, 2.18000e-09, 1.23100e-09], + [ 1.77800e-01, 6.15400e-11, 4.29400e-11, 2.42400e-11], + [-2.26900e-03, -6.09300e-12, -4.24200e-12, -2.39100e-12], + [-9.63300e-03, 4.14100e-12, 2.88400e-12, 1.62800e-12], + [-5.34500e-03, 2.32900e-12, 1.63700e-12, 9.30800e-13]]) diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp new file mode 100755 index 0000000..fc3fc70 --- /dev/null +++ b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp @@ -0,0 +1,25971 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /17.999/ + N + Ne + Ar + He + Si + S + F + Cl + Br + I + X /195.083/ +END + +SPECIES + N2 ! N2 + Ne ! Ne + 2BF(1) ! 2BF(1) + 2BF_radical_0(2) ! 2BF_radical_0(2) + 2BF_peroxyl_0(3) ! 2BF_peroxyl_0(3) + 2BF_radical_1(4) ! 2BF_radical_1(4) + 2BF_peroxyl_1(5) ! 2BF_peroxyl_1(5) + 2BF_radical_2(6) ! 2BF_radical_2(6) + 2BF_peroxyl_2(7) ! 2BF_peroxyl_2(7) + 2BF_radical_3(8) ! 2BF_radical_3(8) + 2BF_peroxyl_3(9) ! 2BF_peroxyl_3(9) + C8H11O(10) ! 2BF_radical_4(10) + C8H11O3(11) ! 2BF_peroxyl_4(11) + C8H11O(12) ! 2BF_radical_5(12) + C8H11O3(13) ! 2BF_peroxyl_5(13) + C8H11O(14) ! 2BF_radical_6(14) + C8H11O3(15) ! 2BF_peroxyl_6(15) + O2(16) ! O2(16) + hydroperoxyl(17) ! hydroperoxyl(17) + OH_rad(18) ! OH_rad(18) + H_rad(19) ! H_rad(19) + PB8(20) ! PB8(20) + PB9(21) ! PB9(21) + PB10(22) ! PB10(22) + H2(23) ! H2(23) + O(26) ! O(26) + H2O(27) ! H2O(27) + H2O2(28) ! H2O2(28) + R1_44(40) ! R1_44(40) + P1_44(41) ! P1_44(41) + P3-2(60) ! P3-2(60) + CH2CHO(73) ! CH2CHO(73) + CH2CHCHO(84) ! CH2CHCHO(84) + CH2O(86) ! CH2O(86) + hcch(101) ! hcch(101) + C2H4(103) ! C2H4(103) + CH3CO(104) ! CH3CO(104) + CH2CO(107) ! CH2CO(107) + CO(108) ! CO(108) + CH3O2(122) ! CH3O2(122) + C2H5(127) ! C2H5(127) + C2H5O2(128) ! C2H5O2(128) + CHCHO(145) ! CHCHO(145) + C3H3(149) ! C3H3(149) + NC3H7(175) ! NC3H7(175) + IC3H7(176) ! IC3H7(176) + C3H6(177) ! C3H6(177) + NC3H7O2(178) ! NC3H7O2(178) + NC3H7O2H(179) ! NC3H7O2H(179) + IC3H7O2(180) ! IC3H7O2(180) + C4H5-N(188) ! C4H5-N(188) + C3H6OOH1-3(195) ! C3H6OOH1-3(195) + NC3H7O(261) ! NC3H7O(261) + PC4H9(264) ! PC4H9(264) + C4H8-1(270) ! C4H8-1(270) + CdCCdCCJdO(406) ! CdCCdCCJdO(406) + c-C4H5(852) ! c-C4H5(852) + cC6H8-13(1049) ! cC6H8-13(1049) + C6H8(1196) ! C6H8(1196) + C8H12O(1300) ! CCCC[C]=CC=C[O](1300) + C6H7O(1325) ! [CH2]CC1=CC=CO1(1325) + C5H5O(1326) ! [CH2]C1=CC=CO1(1326) + C8H12O(1331) ! CCCCC1=CC[C-]=[O+]1(1331) + C8H12O(1334) ! CCCCC1=CC1C=O(1334) + C8H13O(1335) ! CCCCC1=C[CH]CO1(1335) + C8H12O(1339) ! CCCCC=CC=C=O(1339) + C8H11O(1346) ! CCCC[C]=CC=C=O(1346) + C5H5O(1347) ! C=[C]C=CC=O(1347) + C#CCCCC(1348) ! C#CCCCC(1348) + C8H12O(1354) ! CCCCC=C[C]=C[O](1354) + C8H12O(1363) ! CCCCC=C=CC=O(1363) + C8H10O(1374) ! C=CCCC1=CC=CO1(1374) + C8H10O(1397) ! CC=CCC1=CC=CO1(1397) + C8H10O(1422) ! CCC=CC1=CC=CO1(1422) + C7H8O(1423) ! C=CCC1=CC=CO1(1423) + C8H11O(1433) ! [CH2]C(CC)C1=CC=CO1(1433) + C8H11O(1442) ! CCC1CC12[CH]C=CO2(1442) + C6H6O(1445) ! C=CC1=CC=CO1(1445) + C8H12O(1531) ! CCCCC1C=C=CO1(1531) + C8H13O(1572) ! [CH]=CCC(=O)CCCC(1572) + C8H13O(1583) ! CCCC[C]=CCC=O(1583) + C5H5O3(1619) ! [O]OCC1=CC=CO1(1619) + C5H5O3(1620) ! C=C1OC=CC1O[O](1620) + C5H5O3(1621) ! C=C1C=CC(O[O])O1(1621) + C5H6O3(1629) ! C=C1OC=CC1OO(1629) + C5H6O3(1630) ! C=C1C=CC(OO)O1(1630) + C5H5O2(1649) ! C=C1C=CC([O])O1(1649) + C5H5O3(1665) ! C=C1[C]=CC(OO)O1(1665) + C8H11O(1730) ! CCCCC1=CC1[C]=O(1730) + C8H12O(1732) ! CCCCC1[C]C1C=O(1732) + C5H5O3(1765) ! OOCC1=[C]C=CO1(1765) + C6H7O(1777) ! [CH2]C=C1C=CCO1(1777) + C6H7O(1785) ! [CH]1C=COC12CC2(1785) + C6H7O(1786) ! CC=C1C=C[CH]O1(1786) + C6H8O(1809) ! CCC1=CC=CO1(1809) + C8H12O(1825) ! CCCCC1C=C1C=O(1825) + C7H8O(1844) ! CC=CC1=CC=CO1(1844) + C8H10O(1884) ! CC[C]CC1=CC=CO1-2(1884) + C8H10O(1890) ! C=CC(C)C1=CC=CO1(1890) + C6H7O(1912) ! CC1[C]2OC=CC21(1912) + C6H8O(1955) ! CC=C1C=CCO1(1955) + C6H7O3(1957) ! CC=C1C=CC(O[O])O1(1957) + C6H7O3(1959) ! CC(O[O])C1=CC=CO1(1959) + C5H5O(2020) ! C=C[C]=CC=O(2020) + C5H5O(2021) ! C=CC=C=C[O](2021) + C6H11O(2185) ! C=C([O])CCCC(2185) + C8H13O(2200) ! C=CC=C([O])CCCC(2200) + C6H7O3(2382) ! CC(OO)C1=C[C]=CO1(2382) + [CH2][O](2650) ! [CH2][O](2650) + C8H13O2(2655) ! CCCCC1(O)[CH]C=CO1(2655) + C8H13O2(2658) ! CCCCC1=C[CH]C(O)O1(2658) + C8H13O2(2692) ! CCCCC(O)=CC=C[O](2692) + C2H2O(2693) ! C1=CO1(2693) + C6H6O(2697) ! [CH2]C=[C]C=CC=O(2697) + C6H10(2733) ! [C]=CCCCC(2733) + C8H13O2(2841) ! CCCCC([O])=CC=CO(2841) + C8H12O2(2847) ! CCCCC1=CC=C(O)O1(2847) + C8H12O2(2871) ! CCCC=C1C=CC(O)O1(2871) + C6H11O(3037) ! CC[CH]CC(C)=O(3037) + C5H5O3(3170) ! C=CC(C=C=O)O[O](3170) + C8H12O2(3189) ! CCCC=C([O])[CH]C=CO(3189) + C8H12O2(3210) ! CCCCC(=O)C=CC=O(3210) + C5H5O2(3323) ! C=C([O])C=CC=O(3323) + C7H12O(3335) ! C=CC(=O)CCCC(3335) + C4H5(3388) ! [CH2]C1C=C1(3388) + C4H5(3408) ! [CH]1C2CC12(3408) + C6H8O(3457) ! C=C1OC=CC1C(3457) + C6H8O(3458) ! C=C1C=CC(C)O1(3458) + C8H12O2(3461) ! CCCC[C]=C[CH]C(=O)O(3461) + C8H11O2(3480) ! CCCCC1=C[CH]C(=O)O1(3480) + C8H12O2(3499) ! CCCC1C(=O)C=CC1O(3499) + C8H12O2(3525) ! CCC=CC1=CCC(O)O1(3525) + C8H12O2(3585) ! CCC=CC([O])=CC[CH]O(3585) + C8H12O2(3601) ! CCCC1OC1=CC=CO(3601) + C8H11O(3608) ! [CH]=C(C=C=O)CCCC(3608) + C8H11O(3731) ! C=C(C=C=O)C[CH]CC(3731) + C7H8O(3872) ! CC1C=C=CC=CO1(3872) + C4H5O2(4012) ! [O]OC1C=CC1(4012) + C8H12O2(4192) ! CC=CC=C1CCC(O)O1(4192) + C8H10O(4207) ! C=CCC=C1C=CCO1(4207) + C[C]CC(4509) ! C[C]CC(4509) + C8H10O(4557) ! [CH2]C=CC(=O)C=C[CH]C(4557) + C6H8O(4568) ! C=C1OC1C=CC(4568) + C6H8O(4569) ! CC1C=CC(=O)C1(4569) + C6H8O(4572) ! C=C([O])[CH]C=CC(4572) + C7H8O(4707) ! C=CC=C1C=CCO1(4707) + C7H8O(4713) ! C[C]CC1=CC=CO1(4713) + C7H8O(4796) ! C=CC1CC=CC1=O(4796) + C7H8O(4797) ! C=CC=C1OC1C=C(4797) + C7H8O(4800) ! [CH2]C=CC([O])=CC=C(4800) + C6H8O(5069) ! CC=CC=C1CO1(5069) + C6H8O(5080) ! CC=CC1CC1=O(5080) + C8H13O(5152) ! CC=CC([O])=CCCC(5152) + C8H10O(5215) ! [CH2]C=CC([O])=CCC=C(5215) + C8H10O(5230) ! C=CCC=C1OC1C=C(5230) + C8H10O(5314) ! C=CCC1C(=O)C1C=C(5314) + C8H10O(5316) ! C=CC=C1OC1CC=C(5316) + C6H8O(5930) ! C=CC(=O)C=CC(5930) + C5H5O5(5963) ! [O]OC1=C(COO)OC=C1(5963) + C5H4O4(5985) ! O=CC1=C(OO)C=CO1(5985) + C6H8O(6376) ! [CH2]C=CC([O])=CC(6376) + C3H5O(6833) ! [CH2]C=CO(6833) + C6H8(6849) ! [CH2]C=CC=C[CH2](6849) + C5H3O3(7177) ! [O]C1=C(C=O)OC=C1(7177) + C6H8O(7194) ! CC1C=CCC1=O(7194) + C5H3O3(7265) ! O=[C]C1OC=CC1=O(7265) + C4H3O2(7266) ! [O]C1=COC=C1(7266) + C5H3O5(7308) ! [O]OC1(C=O)OC=CC1=O(7308) + C4H3O4(7310) ! [O]OC1OC=CC1=O(7310) + C8H11O(7414) ! C=C1C=C([O])C(CC)C1(7414) + C7H8O(7420) ! C=CCC(=C)C=C=O(7420) + C4H5O2(7484) ! O=[C]CC=CO(7484) + C6H8O(7508) ! C=[C]C(C)C=C[O](7508) + C4H3O4(7617) ! [O]C1=CC2OOC1O2(7617) + C8H10O(8037) ! CC=CC=C1C=CCO1(8037) + C8H10O(8046) ! C=CC1OC1=CC=CC(8046) + C8H10O(8231) ! C=CC=C1C=CC(C)O1(8231) + C8H10O(8367) ! C=CCC1=CC=C(C)O1(8367) + C8H11O(8514) ! CCC1=C([O])C=C(C)C1(8514) + C6H8O(8619) ! CC1CC=CC1=O(8619) + C6H8O(8620) ! C=CC1OC1=CC(8620) + C5H6O3(8639) ! C=C1OC1C=COO(8639) + C5H6O3(8642) ! C=C([O])C=C[CH]OO(8642) + C6H8O(8883) ! C=CC=C1OC1C(8883) + C8H13O2(10272) ! CCCCC(O)=CC[C]=O(10272) + C7H13O(10279) ! [CH2]C=C(O)CCCC(10279) + C4H6O(10309) ! C=CC(=C)O(10309) + C4H5O(10382) ! [CH2]C(=O)C=C(10382) + C7H8O(13162) ! C=C(C=C=O)C[C]C(13162) + C7H8O3(13179) ! C=CCC(=C)C1OOC1=O(13179) + C8H11O(13262) ! CCC1=CC(C)C=C1[O](13262) + C7H8O(13282) ! C=C1CC(C)=CC1=O(13282) + C6H8(14272) ! C=CC1C=CC1(14272) + C5H6O3(14455) ! OOC=CC=C1CO1(14455) + C5H5O2(14481) ! CC(=O)C=C=C[O](14481) + C5H5O2(14491) ! CC(=O)[CH]C=C=O(14491) + C5H5O2(14579) ! CC1=C[CH]C(=O)O1(14579) + C4H5O(14585) ! [CH]=CC(C)=O(14585) + C6H6O(14760) ! O=C=CC=C1CC1(14760) + C5H5O4(14916) ! [O]OCC1=CC2OC2O1(14916) + C6H6O(15175) ! [CH2]C([CH2])=CC=C=O(15175) + C6H6O(15289) ! C=C1C=CC(=O)C1(15289) + C5H5O4(16142) ! CC1=CC(O[O])C(=O)O1(16142) + C5H5O2(16623) ! C=C1[CH]C2OC2O1(16623) + C5H5O4(16667) ! C=C1OC2OC2C1O[O](16667) + C4H5O3(17401) ! C=CC(=O)CO[O](17401) + C4H5O3(17405) ! [O]C1=CCOOC1(17405) + C4H4O3(18324) ! O=C1C=COOC1(18324) + C4H5O5(18665) ! [O]OC1COOCC1=O(18665) + C4H4O3(18964) ! [O]CC([O])=CC=O(18964) + C4H4O3(18981) ! O=CC1OCC1=O(18981) + C4H4O3(19091) ! O=C1COC=CO1(19091) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: 2BF_xmr_2038 +2BF(1) C 8H 12O 1 G 10.000 3000.000 1008.11 1 + 5.70450000E+00 6.51379000E-02-3.40890000E-05 8.60736000E-09-8.48922000E-13 2 +-2.25738000E+04-4.01328000E+00 3.90496000E+00 3.76613000E-02 5.83018000E-05 3 +-8.65530000E-08 3.11968000E-11-2.04519000E+04 1.34074000E+01 4 + +! Thermo library: 2BF_xmr_2038 +2BF_radical_0(2) C 8H 11O 1 G 10.000 3000.000 993.32 1 + 6.84107000E+00 6.13580000E-02-3.27548000E-05 8.42841000E-09-8.45848000E-13 2 + 2.24020000E+03-7.91383000E+00 3.76431000E+00 4.40585000E-02 3.82022000E-05 3 +-6.92841000E-08 2.62859000E-11 4.31615000E+03 1.42819000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_0(3) C 8H 11O 3 G 10.000 3000.000 377.58 1 + 4.46138000E-02 8.65149000E-02-5.37043000E-05 1.58421000E-08-1.79207000E-12 2 +-1.32676000E+04 3.61658000E+01 2.65010000E+00 1.49705000E-01-6.65416000E-04 3 + 1.73271000E-06-1.56018000E-09-1.41115000E+04 1.75631000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_1(4) C 8H 11O 1 G 10.000 3000.000 1168.56 1 + 1.26148000E+01 4.79503000E-02-2.24101000E-05 5.00658000E-09-4.34672000E-13 2 +-1.35806000E+03-3.85373000E+01 3.96059000E+00 4.53369000E-02 2.23246000E-05 3 +-4.41223000E-08 1.51265000E-11 2.86555000E+03 1.39800000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_1(5) C 8H 11O 3 G 10.000 3000.000 1510.64 1 + 2.81431000E+01 2.90540000E-02-1.04740000E-05 1.63348000E-09-7.90620000E-14 2 +-2.59704000E+04-1.18125000E+02 3.54086000E+00 8.01163000E-02-4.71942000E-05 3 + 1.16680000E-08-7.18510000E-13-1.69306000E+04 1.60338000E+01 4 + +! Thermo library: 2BF_xmr_2038 +2BF_radical_2(6) C 8H 11O 1 G 10.000 3000.000 1103.56 1 + 1.01987000E+01 5.38551000E-02-2.68185000E-05 6.43151000E-09-6.02857000E-13 2 + 2.77152000E+02-2.46875000E+01 3.85377000E+00 4.62583000E-02 2.50925000E-05 3 +-5.00500000E-08 1.78835000E-11 3.54055000E+03 1.49892000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_2(7) C 8H 11O 3 G 10.000 3000.000 389.32 1 + 1.76811000E+00 8.49098000E-02-5.39190000E-05 1.63570000E-08-1.90172000E-12 2 +-1.62034000E+04 2.40148000E+01 3.09608000E+00 9.20506000E-02-1.61511000E-04 3 + 3.37721000E-07-2.96316000E-10-1.64643000E+04 1.68378000E+01 4 + +! Thermo library: 2BF_xmr_2038 +2BF_radical_3(8) C 8H 11O 1 G 10.000 3000.000 902.46 1 + 4.00008000E+00 6.72498000E-02-3.73508000E-05 9.98813000E-09-1.03859000E-12 2 +-5.53085000E+03 6.52983000E+00 3.75592000E+00 3.83403000E-02 6.05500000E-05 3 +-9.91582000E-08 3.93984000E-11-4.26546000E+03 1.44493000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_3(9) C 8H 11O 3 G 10.000 3000.000 386.56 1 + 9.80000000E-01 8.65417000E-02-5.47219000E-05 1.65303000E-08-1.91478000E-12 2 +-1.48238000E+04 2.64952000E+01 3.10992000E+00 9.19460000E-02-1.82184000E-04 3 + 4.20009000E-07-3.81631000E-10-1.51936000E+04 1.55918000E+01 4 + +! Thermo library: 2BF_xmr_2038 +C8H11O(10) C 8H 11O 1 G 10.000 3000.000 1043.84 1 + 7.35208000E+00 5.88699000E-02-3.03055000E-05 7.52131000E-09-7.29411000E-13 2 + 1.14719000E+04-1.11355000E+01 3.88756000E+00 3.99830000E-02 4.30535000E-05 3 +-6.88490000E-08 2.46310000E-11 1.39474000E+04 1.41207000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(11) C 8H 11O 3 G 10.000 3000.000 393.24 1 + 1.76073000E+00 8.36300000E-02-5.21181000E-05 1.55376000E-08-1.77993000E-12 2 +-1.23422000E+04 2.53840000E+01 2.91218000E+00 1.13589000E-01-3.25355000E-04 3 + 7.48250000E-07-6.38926000E-10-1.27550000E+04 1.68069000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(12) C 8H 11O 1 G 10.000 3000.000 393.64 1 +-8.63430000E-01 7.76301000E-02-4.72707000E-05 1.38256000E-08-1.55956000E-12 2 + 1.44095000E+04 3.54119000E+01 3.25593000E+00 7.98923000E-02-2.24018000E-04 3 + 5.97901000E-07-5.53339000E-10 1.37433000E+04 1.50370000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(13) C 8H 11O 3 G 10.000 3000.000 384.69 1 + 1.32006000E+00 8.52985000E-02-5.36961000E-05 1.61254000E-08-1.85712000E-12 2 +-1.20037000E+04 2.70007000E+01 2.93521000E+00 1.12400000E-01-3.30529000E-04 3 + 7.92494000E-07-6.99163000E-10-1.24528000E+04 1.65300000E+01 4 + +! Thermo library: 2BF_xmr_2038 +C8H11O(14) C 8H 11O 1 G 10.000 3000.000 1033.90 1 + 7.11559000E+00 5.95290000E-02-3.08681000E-05 7.71855000E-09-7.54051000E-13 2 + 1.14070000E+04-9.88611000E+00 3.86146000E+00 4.05851000E-02 4.23661000E-05 3 +-6.90037000E-08 2.49309000E-11 1.37653000E+04 1.40723000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(15) C 8H 11O 3 G 10.000 3000.000 393.93 1 + 2.59759000E+00 8.24234000E-02-5.17904000E-05 1.55521000E-08-1.79237000E-12 2 +-1.25456000E+04 2.11523000E+01 2.89304000E+00 1.14317000E-01-3.06103000E-04 3 + 6.70796000E-07-5.60334000E-10-1.28397000E+04 1.65658000E+01 4 + +! Thermo library: 2BF_xmr_2038 +O2(16) O 2 G 10.000 3000.000 605.77 1 + 2.87463000E+00 2.17913000E-03-1.18345000E-06 2.87241000E-10-2.53743000E-14 2 +-1.12768000E+03 7.69314000E+00 3.50744000E+00-4.44117000E-04 1.46095000E-06 3 + 1.61537000E-09-2.32265000E-12-1.23288000E+03 4.72185000E+00 4 + +! Thermo library: 2BF_xmr_2038 +hydroperoxyl(17) H 1O 2 G 10.000 3000.000 890.74 1 + 3.06580000E+00 4.28610000E-03-2.19419000E-06 5.59192000E-10-5.61623000E-14 2 + 1.27028000E+02 8.84499000E+00 4.02887000E+00-1.75807000E-03 1.08796000E-05 3 +-1.13928000E-08 3.90654000E-12 2.36689000E+01 4.69305000E+00 4 + +! Thermo library: primaryThermoLibrary +OH_rad(18) H 1O 1 G 100.000 5000.000 1145.76 1 + 3.07193724E+00 6.04019842E-04-1.39805946E-08-2.13440809E-11 2.48061363E-15 2 + 3.57938792E+03 4.57801470E+00 3.51456839E+00 2.92734266E-05-5.32150589E-07 3 + 1.01947520E-09-3.85939401E-13 3.41425418E+03 2.10434756E+00 4 + +! Thermo library: 2BF_xmr_2038 +H_rad(19) H 1 G 10.000 3000.000 1363.47 1 + 2.50000000E+00-1.01797000E-13 8.37580000E-17-2.93808000E-20 3.72101000E-24 2 + 2.54726000E+04-4.61279000E-01 2.50000000E+00-1.52660000E-15 6.32260000E-18 3 +-7.59355000E-21 2.67359000E-24 2.54726000E+04-4.61279000E-01 4 + +! Thermo library: 2BF_thermo +PB8(20) C 8H 13O 1 G 10.000 3000.000 1165.10 1 + 1.10350000E+01 5.69675000E-02-2.80338000E-05 6.69814000E-09-6.29114000E-13 2 +-1.37623000E+04-2.98877000E+01 3.46160000E+00 6.30024000E-02-1.00978000E-05 3 +-1.82735000E-08 7.88527000E-12-1.06424000E+04 1.36226000E+01 4 + +! Thermo library: 2BF_xmr_2038 +PB9(21) C 8H 13O 1 G 10.000 3000.000 1070.71 1 + 7.94468000E+00 6.38405000E-02-3.21874000E-05 7.83327000E-09-7.45959000E-13 2 +-7.57796000E+03-1.51862000E+01 3.87624000E+00 4.43522000E-02 4.37090000E-05 3 +-6.96797000E-08 2.44172000E-11-4.71842000E+03 1.40047000E+01 4 + +! Thermo library: 2BF_xmr_2038 +PB10(22) C 8H 13O 1 G 10.000 3000.000 1017.57 1 + 6.09666000E+00 6.79147000E-02-3.54251000E-05 8.93323000E-09-8.81078000E-13 2 +-7.40710000E+03-5.20510000E+00 3.77383000E+00 4.50342000E-02 4.54907000E-05 3 +-7.49943000E-08 2.73338000E-11-5.27705000E+03 1.41852000E+01 4 + +! Thermo library: 2BF_xmr_2038 +H2(23) H 2 G 10.000 3000.000 623.74 1 + 3.68937000E+00-7.80622000E-04 9.41893000E-07-3.10580000E-10 3.39829000E-14 2 +-1.09225000E+03-5.16378000E+00 3.49864000E+00 7.97066000E-05-2.54524000E-07 3 + 3.55708000E-11 2.69043000E-13-1.06140000E+03-4.27706000E+00 4 + +! Thermo library: primaryThermoLibrary +O(26) O 1 G 100.000 5000.000 4879.80 1 + 4.28461071E+00-1.45494649E-03 4.44804306E-07-6.04359642E-11 3.07921551E-15 2 + 2.74791187E+04-6.32199355E+00 2.50000000E+00-3.01680531E-12 3.74582141E-15 3 +-1.50856878E-18 1.86626471E-22 2.92302441E+04 5.12616427E+00 4 + +! Thermo library: primaryThermoLibrary +H2O(27) H 2O 1 G 100.000 5000.000 1130.25 1 + 2.84324402E+00 2.75109591E-03-7.81037318E-07 1.07244983E-10-5.79403178E-15 2 +-2.99586099E+04 5.91045648E+00 4.05763677E+00-7.87946473E-04 2.90880969E-06 3 +-1.47523008E-09 2.12859005E-13-3.02815867E+04-3.11367464E-01 4 + +! Thermo library: 2BF_xmr_2038 +H2O2(28) H 2O 2 G 10.000 3000.000 507.22 1 + 3.38037000E+00 7.10001000E-03-3.93604000E-06 1.15634000E-09-1.36891000E-13 2 +-1.80033000E+04 6.88803000E+00 3.99087000E+00 5.58638000E-04 2.05158000E-05 3 +-3.76944000E-08 2.23204000E-11-1.80430000E+04 4.57614000E+00 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +R1_44(40) C 1H 3 G 100.000 5000.000 697.62 1 + 3.09511278E+00 5.55429681E-03-1.88158726E-06 3.13334675E-10-2.05194880E-14 2 + 1.65426189E+04 4.20297391E+00 3.96043195E+00 5.92928228E-04 8.78579669E-06 3 +-9.88036521E-09 3.63237415E-12 1.64218817E+04 3.39862211E-01 4 + +! Thermo library: primaryThermoLibrary +P1_44(41) C 1H 4 G 100.000 5000.000 1084.12 1 + 9.08269242E-01 1.14540800E-02-4.57173500E-06 8.29190911E-10-5.66314272E-14 2 +-9.71997598E+03 1.39930745E+01 4.20541463E+00-5.35556659E-03 2.51123028E-05 3 +-2.13762551E-08 5.97522768E-12-1.01619433E+04-9.21277081E-01 4 + +! Thermo library: CurranPentane +P3-2(60) C 4H 4O 1 G 200.000 6000.000 1000.00 1 + 9.38935000E+00 1.40291000E-02-5.07755000E-06 8.24137000E-10-4.95320000E-14 2 +-8.68242000E+03-2.79163000E+01 8.47469000E-01 1.31774000E-02 5.99736000E-05 3 +-9.71563000E-08 4.22734000E-11-5.36785000E+03 2.14945000E+01 4 + +! Thermo library: DFT_QCI_thermo +CH2CHO(73) C 2H 3O 1 G 100.000 5000.000 956.37 1 + 6.48044351E+00 7.73042681E-03-2.53955879E-06 4.69263847E-10-3.50507282E-14 2 +-4.73736868E+02-9.05372685E+00 3.51486709E+00 4.49290877E-03 2.70701043E-05 3 +-3.72717367E-08 1.43008535E-11 8.08796122E+02 8.86080936E+00 4 + +! Thermo library: DFT_QCI_thermo +CH2CHCHO(84) C 3H 4O 1 G 100.000 5000.000 1025.08 1 + 7.26657113E+00 1.39912594E-02-5.65427980E-06 1.07053308E-09-7.65806678E-14 2 +-1.10866549E+04-1.37042087E+01 2.94493878E+00 1.75279708E-02 8.67185298E-06 3 +-2.09295145E-08 8.38205841E-12-9.50047058E+03 1.06674828E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CH2O(86) C 1H 2O 1 G 100.000 5000.000 1070.44 1 + 2.21173406E+00 7.94264082E-03-3.34192150E-06 6.28469298E-10-4.40429721E-14 2 +-1.42974498E+04 1.13048439E+01 4.12927626E+00-4.08399272E-03 2.03228647E-05 3 +-1.83523380E-08 5.37972022E-12-1.44294639E+04 3.22419098E+00 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +hcch(101) C 2H 2 G 100.000 5000.000 962.80 1 + 5.02074597E+00 4.22475769E-03-1.42003334E-06 2.56112731E-10-1.84551193E-14 2 + 2.55666321E+04-6.22570892E+00 3.11332852E+00 6.02047394E-03 5.33071880E-06 3 +-1.10298849E-08 4.62884091E-12 2.62179841E+04 4.37935015E+00 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +C2H4(103) C 2H 4 G 100.000 5000.000 979.34 1 + 3.55651733E+00 1.10628981E-02-4.17027865E-06 7.85607582E-10-5.70078126E-14 2 + 4.32050194E+03 2.17769407E+00 3.97473969E+00-4.75872855E-03 4.16794056E-05 3 +-4.51406211E-08 1.54230735E-11 4.91540645E+03 3.62422416E+00 4 + +! Thermo library: DFT_QCI_thermo +CH3CO(104) C 2H 3O 1 G 100.000 5000.000 1011.57 1 + 4.39397985E+00 1.04824038E-02-4.12729249E-06 7.69401606E-10-5.45062977E-14 2 +-3.15698524E+03 3.46508801E+00 3.63678365E+00 4.50837192E-03 1.80297416E-05 3 +-2.25973085E-08 7.88638441E-12-2.54495171E+03 9.39480956E+00 4 + +! Thermo library: DFT_QCI_thermo +CH2CO(107) C 2H 2O 1 G 100.000 5000.000 954.86 1 + 5.88243931E+00 5.80175442E-03-1.91267461E-06 3.35921095E-10-2.37401055E-14 2 +-8.11472342E+03-6.74192146E+00 3.48302322E+00 8.32983950E-03 5.93439418E-06 3 +-1.33942363E-08 5.73146242E-12-7.31353185E+03 6.51896559E+00 4 + +! Thermo library: 2BF_xmr_2038 +CO(108) C 1O 1 G 10.000 3000.000 773.46 1 + 2.99533000E+00 1.23260000E-03-2.41456000E-07-6.00794000E-11 1.88822000E-14 2 +-1.43040000E+04 6.37948000E+00 3.50436000E+00-2.19687000E-04 2.86273000E-07 3 + 1.45777000E-09-1.10934000E-12-1.44180000E+04 3.82627000E+00 4 + +! Thermo library: 2BF_xmr_2038 +CH3O2(122) C 1H 3O 2 G 10.000 3000.000 485.87 1 + 2.07794000E+00 1.69081000E-02-9.17003000E-06 2.40375000E-09-2.45819000E-13 2 +-2.34600000E+02 1.57953000E+01 3.97777000E+00 1.26632000E-03 3.91236000E-05 3 +-6.38653000E-08 3.38549000E-11-4.19200000E+02 8.00122000E+00 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +C2H5(127) C 2H 5 G 100.000 5000.000 1006.87 1 + 3.53785940E+00 1.37310801E-02-5.29559840E-06 9.71471553E-10-6.80280131E-14 2 + 1.26351582E+04 5.15538265E+00 3.68745369E+00 3.06903643E-03 2.55868181E-05 3 +-2.94070149E-08 9.94048817E-12 1.31153653E+04 6.96689045E+00 4 + +! Thermo library: DFT_QCI_thermo +C2H5O2(128) C 2H 5O 2 G 100.000 5000.000 1009.29 1 + 7.15145375E+00 1.56282147E-02-6.04673667E-06 1.12072539E-09-7.93644919E-14 2 +-5.83974985E+03-9.07472578E+00 2.88895036E+00 1.85231843E-02 1.04545896E-05 3 +-2.35203950E-08 9.42795251E-12-4.26635662E+03 1.50608494E+01 4 + +! Thermo library: DFT_QCI_thermo +CHCHO(145) C 2H 2O 1 G 100.000 5000.000 969.35 1 + 7.73857770E+00 3.93436297E-03-1.33191249E-06 2.69037465E-10-2.15564636E-14 2 + 1.67208307E+04-1.46534127E+01 3.32152972E+00 9.95618464E-03 8.23604256E-06 3 +-1.93001870E-08 8.37532054E-12 1.81505831E+04 9.47653313E+00 4 + +! Thermo library: 2BF_thermo_wo_rotors +C3H3(149) C 3H 3 G 10.000 3000.000 537.53 1 + 3.91782000E+00 1.50707000E-02-9.19614000E-06 2.84527000E-09-3.46567000E-13 2 + 4.08571000E+04 4.04168000E+00 3.94764000E+00 3.19149000E-03 5.64828000E-05 3 +-1.18956000E-07 7.50654000E-11 4.10223000E+04 5.48290000E+00 4 + +! Thermo library: 2BF_xmr_2038 +NC3H7(175) C 3H 7 G 10.000 3000.000 884.51 1 + 1.27653000E+00 3.08464000E-02-1.61647000E-05 4.15729000E-09-4.21150000E-13 2 + 1.05485000E+04 1.92765000E+01 3.88543000E+00 1.15430000E-02 2.92989000E-05 3 +-3.97022000E-08 1.46868000E-11 1.03806000E+04 8.66992000E+00 4 + +! Thermo library: DFT_QCI_thermo +IC3H7(176) C 3H 7 G 100.000 5000.000 1029.98 1 + 4.36582811E+00 2.14399422E-02-8.48558174E-06 1.56801566E-09-1.09812925E-13 2 + 8.03956499E+03 2.70055246E+00 3.23518579E+00 1.11016010E-02 2.80213867E-05 3 +-3.59458757E-08 1.23657295E-11 9.05375554E+03 1.19813575E+01 4 + +! Thermo library: 2BF_xmr_2038 +C3H6(177) C 3H 6 G 10.000 3000.000 535.91 1 +-3.01518000E-01 3.06041000E-02-1.68588000E-05 4.54589000E-09-4.80696000E-13 2 + 1.41826000E+03 2.51380000E+01 4.01917000E+00-1.64489000E-03 7.34043000E-05 3 +-1.07739000E-07 5.18992000E-11 9.55155000E+02 6.98837000E+00 4 + +! Thermo library: 2BF_thermo +NC3H7O2(178) C 3H 7O 2 G 10.000 3000.000 401.32 1 + 1.24700000E+00 4.02143000E-02-2.33129000E-05 6.51511000E-09-7.05963000E-13 2 +-7.69649000E+03 2.46131000E+01 3.47381000E+00 5.78817000E-02-2.38343000E-04 3 + 6.11233000E-07-5.31602000E-10-8.19622000E+03 1.19037000E+01 4 + +! Thermo library: DFT_QCI_thermo +NC3H7O2H(179) C 3H 8O 2 G 100.000 5000.000 1639.51 1 + 1.10853986E+01 2.24521706E-02-8.81028100E-06 1.54981314E-09-1.02549389E-13 2 +-2.71438232E+04-2.95099268E+01 1.72478365E+00 4.52897849E-02-2.97046063E-05 3 + 1.00459882E-08-1.39808638E-12-2.40744618E+04 2.02774842E+01 4 + +! Thermo library: DFT_QCI_thermo +IC3H7O2(180) C 3H 7O 2 G 100.000 5000.000 1582.75 1 + 9.88460391E+00 2.13977555E-02-8.45982365E-06 1.49806067E-09-9.97237175E-14 2 +-1.19409304E+04-2.35490353E+01 1.95850853E+00 4.14289169E-02-2.74436710E-05 3 + 9.49419018E-09-1.36273338E-12-9.43192011E+03 1.83291848E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H5-N(188) C 4H 5 G 100.000 5000.000 937.72 1 + 1.29704389E+01 6.69132397E-03-1.00073711E-06 1.67609542E-10-1.71443095E-14 2 + 3.82796987E+04-4.39473732E+01 2.64256537E+00 1.63335672E-02 3.86229728E-05 3 +-6.71383146E-08 2.83605805E-11 4.17296359E+04 1.32819832E+01 4 + +! Thermo library: DFT_QCI_thermo +C3H6OOH1-3(195) C 3H 7O 2 G 100.000 5000.000 1415.64 1 + 1.08293597E+01 2.00751659E-02-7.92782117E-06 1.41611468E-09-9.53843899E-14 2 +-1.41505516E+03-2.45834464E+01 1.73075086E+00 4.57840786E-02-3.51688619E-05 3 + 1.42447708E-08-2.36091480E-12 1.16100655E+03 2.24745594E+01 4 + +! Thermo library: DFT_QCI_thermo +NC3H7O(261) C 3H 7O 1 G 100.000 5000.000 1050.44 1 + 7.46142019E+00 2.13307621E-02-8.39406434E-06 1.53868961E-09-1.07023858E-13 2 +-7.76172227E+03-1.18230959E+01 2.48999716E+00 2.72741545E-02 1.66470967E-06 3 +-1.66153737E-08 7.01483197E-12-6.00075684E+03 1.58164073E+01 4 + +! Thermo library: DFT_QCI_thermo +PC4H9(264) C 4H 9 G 100.000 5000.000 1050.57 1 + 7.59590694E+00 2.60842163E-02-1.01718546E-05 1.85188970E-09-1.28169377E-13 2 + 5.71637206E+03-1.26365678E+01 2.25388213E+00 3.16763377E-02 2.89995493E-06 3 +-1.98048963E-08 8.20503682E-12 7.65264289E+03 1.72724543E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H8-1(270) C 4H 8 G 100.000 5000.000 1007.28 1 + 7.20513157E+00 2.36362247E-02-9.03153930E-06 1.65393585E-09-1.16020021E-13 2 +-3.79732241E+03-1.24423997E+01 2.58773856E+00 2.32776837E-02 1.93416352E-05 3 +-3.55501549E-08 1.36908232E-11-1.91872967E+03 1.45750278E+01 4 + +! Thermo library: CurranPentane +CdCCdCCJdO(406) C 5H 5O 1 G 200.000 5000.000 1399.00 1 + 1.53178000E+01 1.27353000E-02-4.35883000E-06 6.76913000E-10-3.92771000E-14 2 + 7.60583000E+03-5.43600000E+01-2.18492000E-01 5.92100000E-02-5.89241000E-05 3 + 2.97412000E-08-5.85245000E-12 1.20601000E+04 2.55969000E+01 4 + +! Thermo library: JetSurF2.0 +c-C4H5(852) C 4H 5 G 298.000 3000.000 1000.00 1 + 6.74672000E+00 1.72830000E-02-6.51686000E-06 9.89176000E-10-3.46049000E-14 2 + 3.28084000E+04-1.29129000E+01-2.63976000E+00 4.15492000E-02-2.19210000E-05 3 +-4.65590000E-09 6.13489000E-12 3.53738000E+04 3.57018000E+01 4 + +! Thermo library: JetSurF2.0 +cC6H8-13(1049) C 6H 8 G 298.000 5000.000 1374.00 1 + 1.80508000E+01 1.97853000E-02-7.09477000E-06 1.13690000E-09-6.74331000E-14 2 + 5.44318000E+02-8.38058000E+01-9.28596000E+00 7.90151000E-02-5.35608000E-05 3 + 1.65155000E-08-1.81087000E-12 1.03775000E+04 6.44512000E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsHH) + group(Cds-CdsHH) +C6H8(1196) C 6H 8 G 100.000 5000.000 941.21 1 + 1.69617903E+01 1.57224789E-02-4.10136391E-06 6.95779347E-10-5.26557420E-14 2 + 1.29062400E+04-6.44087581E+01 1.38433560E+00 4.14404627E-02 1.94312828E-05 3 +-6.16723579E-08 2.86519359E-11 1.76317437E+04 1.93255527E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) +C8H12O(1300) C 8H 12O 1 G 100.000 5000.000 990.99 1 + 2.15558540E+01 3.27090561E-02-1.18257490E-05 2.13096173E-09-1.49865676E-13 2 + 1.31691636E+04-7.96130474E+01-7.84598494E-01 8.99723716E-02-4.86862666E-05 3 +-6.58423604E-09 1.05030113E-11 1.92130216E+04 3.61181216E+01 4 + +! Thermo library: 2BF_thermo +C6H7O(1325) C 6H 7O 1 G 10.000 3000.000 501.09 1 + 2.46218000E-01 5.62825000E-02-3.60518000E-05 1.10582000E-08-1.29971000E-12 2 + 1.13139000E+04 2.56513000E+01 3.89588000E+00 6.51104000E-03 1.74717000E-04 3 +-3.51549000E-07 2.20617000E-10 1.12072000E+04 1.31510000E+01 4 + +! Thermo library: 2BF_thermo +C5H5O(1326) C 5H 5O 1 G 10.000 3000.000 563.02 1 + 7.20469000E-01 4.39790000E-02-2.87874000E-05 8.94419000E-09-1.05631000E-12 2 + 5.90439000E+03 2.01931000E+01 4.15370000E+00-1.47656000E-02 2.19245000E-04 3 +-3.93122000E-07 2.25597000E-10 6.06227000E+03 1.04373000E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- +! CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C8H12O(1331) C 8H 12O 1 G 100.000 5000.000 1422.52 1 + 1.42540093E+01 4.71711088E-02-1.94471330E-05 3.49863507E-09-2.34333238E-13 2 + 2.66343354E+04-3.47677453E+01 2.35480234E-01 7.31979676E-02-3.27701373E-05 3 + 3.12442554E-09 9.94522140E-13 3.19776378E+04 4.25666950E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O(1334) C 8H 12O 1 G 10.000 3000.000 401.31 1 +-1.47343000E+00 8.37098000E-02-5.05432000E-05 1.46935000E-08-1.65032000E-12 2 + 2.36058000E+03 3.74104000E+01 3.25224000E+00 7.94415000E-02-1.94696000E-04 3 + 5.20140000E-07-4.82219000E-10 1.63637000E+03 1.46291000E+01 4 + +! Thermo library: 2BF_thermo +C8H13O(1335) C 8H 13O 1 G 10.000 3000.000 409.88 1 +-1.11830000E+00 8.44412000E-02-5.06222000E-05 1.46421000E-08-1.63860000E-12 2 +-1.05735000E+04 3.62328000E+01 3.20802000E+00 8.28488000E-02-1.93479000E-04 3 + 4.88833000E-07-4.38370000E-10-1.12694000E+04 1.50563000E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- +! CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) +C8H12O(1339) C 8H 12O 1 G 100.000 5000.000 1320.02 1 + 1.12443928E+01 5.04125695E-02-2.21119376E-05 4.15348552E-09-2.87772937E-13 2 +-1.21093511E+04-2.29875711E+01 3.39551623E-01 8.34571683E-02-5.96621925E-05 3 + 2.31180458E-08-3.87950500E-12-9.23044036E+03 3.26496377E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- +! CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(Cds_S) +C8H11O(1346) C 8H 11O 1 G 100.000 5000.000 895.15 1 + 7.94285193E+00 5.35730329E-02-2.45325205E-05 4.71462933E-09-3.31967212E-13 2 + 1.80063674E+04-2.72764226E+00 3.03323369E-01 8.77096432E-02-8.17337675E-05 3 + 4.73144803E-08-1.22290897E-11 1.93741047E+04 3.32826643E+01 4 + +! Thermo library: 2FFOH_thermo +C5H5O(1347) C 5H 5O 1 G 10.000 3000.000 522.26 1 + 2.30810000E+00 4.13833000E-02-2.66096000E-05 8.10720000E-09-9.43177000E-13 2 + 1.92805000E+04 1.51556000E+01 3.82430000E+00 1.42624000E-02 9.58273000E-05 3 +-2.05043000E-07 1.28307000E-10 1.93336000E+04 1.08506000E+01 4 + +! Thermo library: CH +C#CCCCC(1348) C 6H 10 G 100.000 5000.000 1478.25 1 + 1.17814129E+01 3.08860023E-02-1.23035396E-05 2.19703565E-09-1.47487865E-13 2 + 9.07611045E+03-3.36763120E+01 1.09982062E+00 5.97893920E-02-4.16322406E-05 3 + 1.54238226E-08-2.38439090E-12 1.22341183E+04 2.20311758E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) +C8H12O(1354) C 8H 12O 1 G 100.000 5000.000 975.01 1 + 2.11449863E+01 3.33953997E-02-1.16226602E-05 2.03727384E-09-1.40988428E-13 2 + 8.75279032E+03-7.77669236E+01-8.26103499E-01 9.18818042E-02-5.29078633E-05 3 +-3.02809174E-09 9.69478923E-12 1.45416014E+04 3.53896990E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cd- +! Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cdd-CdsCds) +C8H12O(1363) C 8H 12O 1 G 100.000 5000.000 1469.42 1 + 1.28539201E+01 5.05497700E-02-2.34984913E-05 4.50963099E-09-3.14847476E-13 2 +-9.18099093E+03-3.34237009E+01 4.27798614E-01 8.43755638E-02-5.80281007E-05 3 + 2.01754396E-08-2.98014217E-12-5.52913881E+03 3.13076131E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(1374) C 8H 10O 1 G 10.000 3000.000 954.51 1 + 5.33081000E+00 6.07871000E-02-3.30644000E-05 8.64683000E-09-8.79868000E-13 2 +-6.54808000E+03-1.16544000E+00 3.88655000E+00 3.45258000E-02 5.89857000E-05 3 +-9.11122000E-08 3.45380000E-11-4.80035000E+03 1.34459000E+01 4 + +! Thermo library: 2BF_xmr_2038 +C8H10O(1397) C 8H 10O 1 G 10.000 3000.000 978.89 1 + 5.99719000E+00 5.92058000E-02-3.17889000E-05 8.22197000E-09-8.28918000E-13 2 +-7.67262000E+03-4.33782000E+00 3.81184000E+00 3.89082000E-02 4.41010000E-05 3 +-7.39641000E-08 2.79506000E-11-5.84445000E+03 1.33112000E+01 4 + +! Thermo library: 2BF_xmr_2038 +C8H10O(1422) C 8H 10O 1 G 10.000 3000.000 896.43 1 + 3.83160000E+00 6.39914000E-02-3.56560000E-05 9.56015000E-09-9.96266000E-13 2 +-8.32661000E+03 5.47374000E+00 3.78183000E+00 3.53137000E-02 6.06882000E-05 3 +-9.80531000E-08 3.90448000E-11-7.15651000E+03 1.21851000E+01 4 + +! Thermo library: 2BF_xmr_2038 +C7H8O(1423) C 7H 8O 1 G 10.000 3000.000 491.00 1 +-1.35218000E+00 6.70738000E-02-4.28363000E-05 1.30828000E-08-1.53089000E-12 2 +-9.30494000E+02 3.34402000E+01 3.90206000E+00 6.14075000E-03 1.98698000E-04 3 +-3.90066000E-07 2.42028000E-10-1.22794000E+03 1.40542000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) +C8H11O(1433) C 8H 11O 1 G 100.000 5000.000 1004.90 1 + 1.54920813E+01 3.82489831E-02-1.47599330E-05 2.74850806E-09-1.95936172E-13 2 +-2.56638529E+02-4.85527905E+01 5.58351028E-01 5.89946994E-02 1.20375530E-05 3 +-5.33514543E-08 2.32945498E-11 4.69863167E+03 3.32886701E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) +C8H11O(1442) C 8H 11O 1 G 100.000 5000.000 949.45 1 + 2.54920818E+01 2.48143305E-02-7.09773834E-06 1.27083618E-09-9.73404916E-14 2 +-4.28618456E+03-1.15596898E+02-2.87809170E-01 6.80040110E-02 2.80231925E-05 3 +-9.59612594E-08 4.46137006E-11 3.55782635E+03 2.29671953E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib +C6H6O(1445) C 6H 6O 1 G 10.000 3000.000 544.58 1 +-1.50358000E+00 5.70902000E-02-3.81717000E-05 1.21239000E-08-1.46421000E-12 2 + 5.41161000E+02 3.17658000E+01 3.93169000E+00 3.99842000E-03 1.44338000E-04 3 +-2.55706000E-07 1.41873000E-10 1.44451000E+02 1.06399000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1,2-Cyclopentadiene) +C8H12O(1531) C 8H 12O 1 G 100.000 5000.000 963.28 1 + 2.49956374E+01 2.74778788E-02-9.00312707E-06 1.68544277E-09-1.27651155E-13 2 + 1.43664373E+04-1.06852972E+02-3.68290535E-01 7.05751034E-02 2.07847427E-05 3 +-8.59919803E-08 4.00320001E-11 2.21399195E+04 2.95496011E+01 4 + +! Thermo library: 2BF_thermo +C8H13O(1572) C 8H 13O 1 G 10.000 3000.000 440.29 1 + 2.69908000E+00 7.60030000E-02-4.42056000E-05 1.24843000E-08-1.37151000E-12 2 + 2.77466000E+03 2.07040000E+01 2.82771000E+00 1.17338000E-01-3.29830000E-04 3 + 6.64213000E-07-4.95918000E-10 2.35135000E+03 1.55104000E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Cds_S) +C8H13O(1583) C 8H 13O 1 G 100.000 5000.000 2140.73 1 + 2.78130916E+01 3.16431963E-02-1.38086318E-05 2.46749958E-09-1.60414671E-13 2 +-7.21485899E+03-1.20023590E+02-2.18177850E-01 8.40211383E-02-5.05102626E-05 3 + 1.38973297E-08-1.49524313E-12 4.78640775E+03 3.65465069E+01 4 + +! Thermo library: 2BF_thermo +C5H5O3(1619) C 5H 5O 3 G 10.000 3000.000 974.50 1 + 7.38045000E+00 3.66825000E-02-2.02970000E-05 5.34622000E-09-5.44941000E-13 2 +-5.05044000E+03-8.56773000E+00 3.95233000E+00 2.66522000E-02 3.22401000E-05 3 +-5.59740000E-08 2.16969000E-11-3.23789000E+03 1.37542000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- +! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) +C5H5O3(1620) C 5H 5O 3 G 100.000 5000.000 949.62 1 + 1.76912513E+01 1.38279660E-02-3.63670843E-06 6.88067195E-10-5.71247105E-14 2 +-2.60350115E+02-6.25609573E+01 1.71161190E+00 2.99925757E-02 5.16181200E-05 3 +-9.48192299E-08 4.00178857E-11 5.08062450E+03 2.58475654E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) +C5H5O3(1621) C 5H 5O 3 G 100.000 5000.000 937.73 1 + 2.11756700E+01 8.81736399E-03-9.52362977E-07 1.48630408E-10-1.88249065E-14 2 +-9.30765000E+03-8.58542975E+01 1.20568531E+00 4.02882832E-02 3.46268034E-05 3 +-8.62296792E-08 3.92947233E-11-3.20074229E+03 2.17975903E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- +! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) +C5H6O3(1629) C 5H 6O 3 G 100.000 5000.000 956.35 1 + 1.95349878E+01 1.50499594E-02-4.37306219E-06 8.68296079E-10-7.22131085E-14 2 +-1.92574708E+04-7.40617424E+01 1.42652246E+00 3.38261154E-02 5.55232586E-05 3 +-1.03168112E-07 4.34055219E-11-1.31889108E+04 2.61122158E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C5H6O3(1630) C 5H 6O 3 G 100.000 5000.000 945.27 1 + 2.30063358E+01 1.00607947E-02-1.70075524E-06 3.31647183E-10-3.41410663E-14 2 +-2.82990345E+04-9.72810423E+01 9.19985299E-01 4.41327157E-02 3.84736671E-05 3 +-9.44677564E-08 4.26165508E-11-2.14702528E+04 2.20642131E+01 4 + +! Thermo library: 2FFOH_thermo + radical(CCOJ) +C5H5O2(1649) C 5H 5O 2 G 100.000 5000.000 1242.99 1 + 1.04937156E+01 2.54459461E-02-1.14309696E-05 2.19322904E-09-1.54048558E-13 2 +-2.74318389E+03-2.87849137E+01 1.88413720E+00 3.95975597E-02-1.21515566E-05 3 +-6.19333848E-09 3.29723960E-12 4.44228742E+02 1.88360666E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) +C5H5O3(1665) C 5H 5O 3 G 100.000 5000.000 937.89 1 + 2.14893936E+01 1.01086352E-02-1.69673273E-06 2.68628116E-10-2.50847069E-14 2 +-3.49976209E+03-8.67887619E+01 8.40782107E-01 5.06886967E-02 9.34544494E-06 3 +-6.15622548E-08 3.08455656E-11 2.46189003E+03 2.26384837E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors + radical(CC(C)CJ=O) +C8H11O(1730) C 8H 11O 1 G 100.000 5000.000 2182.68 1 + 2.45289058E+01 3.07419771E-02-1.23046593E-05 2.11088159E-09-1.33851769E-13 2 + 1.05620390E+04-1.05534313E+02 1.45861904E-01 7.54259246E-02-4.30122973E-05 3 + 1.14899299E-08-1.20809445E-12 2.12062701E+04 3.11324035E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + +! group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopropane) +C8H12O(1732) C 8H 12O 1 G 100.000 5000.000 1103.25 1 + 1.56984710E+01 4.45439843E-02-1.82467053E-05 3.38515015E-09-2.35909903E-13 2 + 2.55558581E+04-4.08296330E+01-1.14435612E-01 7.70239176E-02-2.86175362E-05 3 +-1.07662065E-08 7.59766728E-12 3.05574271E+04 4.38668132E+01 4 + +! Thermo library: 2FFOH_thermo + radical(C=CJC=C) +C5H5O3(1765) C 5H 5O 3 G 100.000 5000.000 768.51 1 + 8.20494254E+00 3.41962929E-02-1.62251952E-05 3.14444349E-09-2.21353158E-13 2 + 1.84888609E+03-1.15459491E+01 9.78956286E-01 7.18039286E-02-8.96235281E-05 3 + 6.68113636E-08-2.09310028E-11 2.95961536E+03 2.14131684E+01 4 + +! Thermo library: 2BF_thermo +C6H7O(1777) C 6H 7O 1 G 10.000 3000.000 537.63 1 +-1.05845000E+00 5.93558000E-02-3.87989000E-05 1.21151000E-08-1.44555000E-12 2 + 6.58163000E+03 3.01152000E+01 3.91485000E+00 5.05625000E-03 1.60959000E-04 3 +-2.95430000E-07 1.69391000E-10 6.29687000E+03 1.15333000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) +C6H7O(1785) C 6H 7O 1 G 100.000 5000.000 935.53 1 + 2.20971193E+01 1.09219979E-02-1.30279385E-06 1.94418737E-10-2.25877153E-14 2 + 3.71178847E+03-9.97120007E+01 1.11108195E+00 3.95267758E-02 5.08382097E-05 3 +-1.06801183E-07 4.72328021E-11 1.03132370E+04 1.44307994E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib +C6H7O(1786) C 6H 7O 1 G 10.000 3000.000 513.84 1 +-4.08214000E-01 5.73908000E-02-3.68650000E-05 1.13385000E-08-1.33620000E-12 2 + 1.97025000E+03 2.78382000E+01 3.90854000E+00 5.60096000E-03 1.67409000E-04 3 +-3.22572000E-07 1.94635000E-10 1.76671000E+03 1.22228000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(1809) C 6H 8O 1 G 10.000 3000.000 415.01 1 +-2.24759000E+00 6.32592000E-02-4.00525000E-05 1.21819000E-08-1.42391000E-12 2 +-1.37654000E+04 3.69293000E+01 3.94577000E+00 3.48377000E-03 1.76294000E-04 3 +-3.35829000E-07 2.08503000E-10-1.42788000E+04 1.25052000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + +! group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H) + ring(Cyclopropene) +C8H12O(1825) C 8H 12O 1 G 100.000 5000.000 1352.26 1 + 1.23220745E+01 5.14319245E-02-2.38686721E-05 4.59726903E-09-3.22640815E-13 2 + 1.55726034E+03-3.33639048E+01 2.90914735E-01 8.70204154E-02-6.33455609E-05 3 + 2.40595504E-08-3.92076246E-12 4.81109441E+03 2.83101535E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C7H8O(1844) C 7H 8O 1 G 10.000 3000.000 406.52 1 +-9.40128000E-01 6.56655000E-02-4.13773000E-05 1.24912000E-08-1.44852000E-12 2 +-3.96723000E+03 3.02579000E+01 3.91245000E+00 6.10783000E-03 2.21960000E-04 3 +-4.90830000E-07 3.52032000E-10-4.26417000E+03 1.24152000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) +C8H10O(1884) C 8H 10O 1 G 100.000 5000.000 1604.04 1 + 1.86675541E+01 3.59011334E-02-1.52284477E-05 2.75129775E-09-1.83315278E-13 2 + 2.53937478E+04-5.95267731E+01 2.13016972E-01 7.33430437E-02-4.22200172E-05 3 + 1.06354658E-08-8.92491002E-13 3.24176799E+04 4.16659012E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(1890) C 8H 10O 1 G 10.000 3000.000 818.33 1 + 2.51122000E+00 6.75740000E-02-3.88659000E-05 1.07391000E-08-1.14967000E-12 2 +-5.91288000E+03 1.31434000E+01 3.74370000E+00 3.32799000E-02 7.58135000E-05 3 +-1.24901000E-07 5.31850000E-11-5.16803000E+03 1.32280000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s2_3_5_ene_1) + radical(C2CsJOC(O)) +C6H7O(1912) C 6H 7O 1 G 100.000 5000.000 945.32 1 + 2.11263311E+01 1.06211209E-02-1.81285046E-06 3.62823138E-10-3.74019523E-14 2 + 1.33248503E+04-9.06076778E+01 1.44691159E+00 3.14577683E-02 6.41925103E-05 3 +-1.16051572E-07 4.92262666E-11 1.98351853E+04 1.79826525E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C6H8O(1955) C 6H 8O 1 G 100.000 5000.000 935.32 1 + 1.90616079E+01 1.48119332E-02-2.52747355E-06 4.11246522E-10-3.81827829E-14 2 +-1.56582595E+04-7.83133828E+01 1.78967116E+00 2.27900346E-02 9.03427196E-05 3 +-1.41098034E-07 5.79161312E-11-9.54530471E+03 1.92652601E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cds- +! Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + radical(ROOJ) +C6H7O3(1957) C 6H 7O 3 G 100.000 5000.000 953.38 1 + 2.13343213E+01 1.83623088E-02-5.38565481E-06 9.82953220E-10-7.58321663E-14 2 +-1.37250079E+04-8.44393991E+01 5.35725941E-01 5.61495481E-02 1.30040186E-05 3 +-6.63089385E-08 3.18434088E-11-7.51073296E+03 2.67010183E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) +C6H7O3(1959) C 6H 7O 3 G 100.000 5000.000 1061.49 1 + 1.57023967E+01 2.87103287E-02-1.22670358E-05 2.37905945E-09-1.71786097E-13 2 +-1.19151819E+04-4.88988708E+01 7.92017403E-01 5.74202586E-02-1.40099091E-05 3 +-2.09116840E-08 1.10567705E-11-7.20175006E+03 3.12164130E+01 4 + +! Thermo library: 2FFOH_thermo +C5H5O(2020) C 5H 5O 1 G 10.000 3000.000 657.78 1 + 3.56331000E+00 3.73359000E-02-2.33171000E-05 6.90800000E-09-7.83573000E-13 2 + 2.11909000E+04 1.15892000E+01 3.78789000E+00 2.00424000E-02 5.24410000E-05 3 +-1.06687000E-07 5.63814000E-11 2.15060000E+04 1.32190000E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C5H5O(2021) C 5H 5O 1 G 10.000 3000.000 1149.47 1 + 8.08007000E+00 2.58387000E-02-1.29045000E-05 3.11581000E-09-2.94852000E-13 2 + 2.43309000E+04-1.26198000E+01 3.76748000E+00 3.05573000E-02-5.63605000E-06 3 +-8.88655000E-09 4.00913000E-12 2.60020000E+04 1.17433000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) +C6H11O(2185) C 6H 11O 1 G 100.000 5000.000 1055.96 1 + 1.41678739E+01 3.30109148E-02-1.25861092E-05 2.26306192E-09-1.55651078E-13 2 +-2.06676118E+04-4.26228583E+01 4.93572334E-01 6.73090653E-02-3.64472099E-05 3 + 1.63245703E-09 3.70949376E-12-1.68040250E+04 2.87122231E+01 4 + +! Thermo library: 2BF_thermo +C8H13O(2200) C 8H 13O 1 G 10.000 3000.000 436.53 1 + 2.00668000E+00 8.00874000E-02-4.82245000E-05 1.40061000E-08-1.57399000E-12 2 +-1.29665000E+04 2.10891000E+01 3.00409000E+00 9.84215000E-02-2.05629000E-04 3 + 3.98567000E-07-3.04380000E-10-1.33153000E+04 1.41057000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) +C6H7O3(2382) C 6H 7O 3 G 100.000 5000.000 1138.66 1 + 1.66867588E+01 2.89193574E-02-1.24106295E-05 2.36109617E-09-1.66845982E-13 2 +-6.40896879E+03-5.43400265E+01 3.75349169E-01 6.83640671E-02-4.08505473E-05 3 + 5.24030922E-09 2.22473023E-12-1.53681180E+03 3.15540321E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) + radical(CsJOH) +[CH2][O](2650) C 1H 2O 1 G 100.000 5000.000 913.73 1 + 6.62770490E+00 9.65132193E-05 1.05665423E-06-2.22960012E-10 1.39112043E-14 2 + 2.20330707E+04-8.98391726E+00 3.75380243E+00 9.14454756E-04 1.90245690E-05 3 +-2.74219438E-08 1.13106149E-11 2.30493087E+04 7.30876041E+00 4 + +! Thermo library: 2BF_thermo +C8H13O2(2655) C 8H 13O 2 G 10.000 3000.000 172.69 1 + 1.94883000E+00 8.82890000E-02-5.69798000E-05 1.77579000E-08-2.12429000E-12 2 +-3.51130000E+04 1.84347000E+01 3.77815000E+00 2.56921000E-02 6.62404000E-04 3 +-3.43751000E-06 5.98160000E-09-3.51461000E+04 1.36953000E+01 4 + +! Thermo library: 2BF_thermo +C8H13O2(2658) C 8H 13O 2 G 10.000 3000.000 1158.57 1 + 1.26582000E+01 5.91093000E-02-2.98519000E-05 7.32329000E-09-7.05537000E-13 2 +-3.83156000E+04-3.54936000E+01 3.25869000E+00 7.54390000E-02-3.01202000E-05 3 +-4.53347000E-09 4.44475000E-12-3.50556000E+04 1.59068000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) +C8H13O2(2692) C 8H 13O 2 G 100.000 5000.000 945.85 1 + 2.96320411E+01 2.54295259E-02-7.12231802E-06 1.20193964E-09-8.75913670E-14 2 +-4.35171531E+04-1.23288860E+02-1.72157997E+00 1.03740414E-01-4.52268277E-05 3 +-3.26174202E-08 2.48888592E-11-3.51577905E+04 3.90647893E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H2O(2693) C 2H 2O 1 G 100.000 5000.000 945.06 1 + 6.90178035E+00 4.59360576E-03-1.36480517E-06 2.32155864E-10-1.65662593E-14 2 + 3.02283525E+04-1.08670382E+01 3.31418663E+00 1.19133585E-02-4.99567374E-07 3 +-9.18412686E-09 4.80382397E-12 3.12576705E+04 8.09649380E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- +! Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) +C6H6O(2697) C 6H 6O 1 G 100.000 5000.000 1405.19 1 + 1.18733327E+01 2.61443188E-02-1.11518670E-05 2.06281805E-09-1.41577862E-13 2 + 2.73771588E+04-3.08442170E+01 1.32440980E+00 5.61727808E-02-4.32063905E-05 3 + 1.72705009E-08-2.84720554E-12 3.03418068E+04 2.36366914E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + +! group(CdJ2_singlet-Cds) +C6H10(2733) C 6H 10 G 100.000 5000.000 1277.66 1 + 8.90571165E+00 3.66915291E-02-1.58640068E-05 2.96350369E-09-2.04891764E-13 2 + 3.35467132E+04-1.60438982E+01 1.34117453E+00 6.03739530E-02-4.36676183E-05 3 + 1.74710429E-08-3.04357911E-12 3.54796985E+04 2.23041770E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) +C8H13O2(2841) C 8H 13O 2 G 100.000 5000.000 935.01 1 + 2.91900314E+01 2.50289016E-02-6.51399033E-06 1.02935604E-09-7.26387571E-14 2 +-4.36032497E+04-1.19804842E+02-1.77093014E+00 1.06788131E-01-5.63522446E-05 3 +-2.14212037E-08 2.14342110E-11-3.55976177E+04 3.93328761E+01 4 + +! Thermo library: 2BF_xmr_2038 +C8H12O2(2847) C 8H 12O 2 G 10.000 3000.000 1051.06 1 + 8.80494000E+00 6.42603000E-02-3.33163000E-05 8.35020000E-09-8.18702000E-13 2 +-4.44563000E+04-1.82260000E+01 3.63711000E+00 5.55207000E-02 1.96968000E-05 3 +-5.09892000E-08 1.94118000E-11-4.18009000E+04 1.44274000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + +! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H12O2(2871) C 8H 12O 2 G 100.000 5000.000 956.23 1 + 2.52845111E+01 2.88388075E-02-8.95650409E-06 1.63688471E-09-1.23515040E-13 2 +-4.78719457E+04-1.04880293E+02-4.11795810E-01 7.02428871E-02 2.97614771E-05 3 +-9.76316655E-08 4.47255074E-11-3.99362715E+04 3.37377661E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + +! group(Cds-OdCsCs) + radical(CCJCC=O) +C6H11O(3037) C 6H 11O 1 G 100.000 5000.000 1782.29 1 + 1.23524823E+01 3.72155520E-02-1.55566014E-05 2.80354327E-09-1.87194717E-13 2 +-1.66161843E+04-3.22942282E+01 1.17061020E+00 6.23113639E-02-3.66778336E-05 3 + 1.07040461E-08-1.29540322E-12-1.26303635E+04 2.81137026E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + +! group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) +C5H5O3(3170) C 5H 5O 3 G 100.000 5000.000 858.97 1 + 9.02302669E+00 3.15578142E-02-1.47527481E-05 2.74789442E-09-1.85524208E-13 2 + 4.50529622E+03-9.22307919E+00 3.81256786E-01 8.79040660E-02-1.41270522E-04 3 + 1.22767046E-07-4.14689342E-11 5.39580674E+03 2.76965623E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) +C8H12O2(3189) C 8H 12O 2 G 100.000 5000.000 948.39 1 + 2.86705967E+01 2.53151976E-02-7.43392053E-06 1.25777489E-09-9.00104962E-14 2 +-2.71887541E+04-1.17270961E+02-1.71686862E+00 1.06237996E-01-6.07052981E-05 3 +-1.38180824E-08 1.77292374E-11-1.93003528E+04 3.89216729E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) +C8H12O2(3210) C 8H 12O 2 G 100.000 5000.000 705.19 1 + 4.41640582E+00 7.06030232E-02-3.56559772E-05 7.09730415E-09-5.06954727E-13 2 +-3.91507646E+04 1.61244257E+01-4.00606036E-01 1.06884433E-01-1.31884737E-04 3 + 1.16083546E-07-4.55305334E-11-3.86941235E+04 3.61018964E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C5H5O2(3323) C 5H 5O 2 G 10.000 3000.000 758.17 1 + 4.96354000E+00 3.85930000E-02-2.28877000E-05 6.50717000E-09-7.14399000E-13 2 +-8.14156000E+03 3.90602000E+00 3.61595000E+00 3.45417000E-02 7.20875000E-06 3 +-3.93730000E-08 2.08164000E-11-7.61644000E+03 1.21497000E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsHH) +C7H12O(3335) C 7H 12O 1 G 100.000 5000.000 897.74 1 + 4.54503798E+00 5.92247861E-02-2.81031375E-05 5.50294693E-09-3.91936425E-13 2 +-2.45348786E+04 1.12380064E+01 9.38425916E-01 7.52946509E-02-5.49538792E-05 3 + 2.54426106E-08-5.94471862E-12-2.38873237E+04 2.82487342E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C4H5(3388) C 4H 5 G 10.000 3000.000 571.43 1 + 1.80522000E+00 3.21821000E-02-2.09448000E-05 6.63747000E-09-8.08700000E-13 2 + 5.15607000E+04 1.52194000E+01 3.93948000E+00 3.49602000E-03 9.04391000E-05 3 +-1.65406000E-07 9.28770000E-11 5.15412000E+04 8.08093000E+00 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C4H5(3408) C 4H 5 G 10.000 3000.000 640.72 1 +-2.88581000E-01 3.47828000E-02-2.17122000E-05 6.49390000E-09-7.43773000E-13 2 + 5.01502000E+04 2.43607000E+01 4.20573000E+00-1.63335000E-02 1.51940000E-04 3 +-2.30359000E-07 1.13589000E-10 5.00476000E+04 8.37246000E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) +C6H8O(3457) C 6H 8O 1 G 100.000 5000.000 944.66 1 + 1.59312573E+01 2.00851031E-02-5.50073352E-06 9.83107088E-10-7.64034874E-14 2 +-9.59180572E+03-5.98786541E+01 1.92537304E+00 2.36063532E-02 7.74867051E-05 3 +-1.20095099E-07 4.85100498E-11-4.45661354E+03 2.00685393E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- +! Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C6H8O(3458) C 6H 8O 1 G 100.000 5000.000 929.97 1 + 2.38034476E+01 7.11261536E-03 1.58357704E-06-3.46259735E-10 1.04359173E-14 2 +-1.80213447E+04-1.05675714E+02 1.66475715E+00 1.87927688E-02 1.17494951E-04 3 +-1.80038065E-07 7.42843648E-11-1.02910843E+04 1.89465027E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) +C8H12O2(3461) C 8H 12O 2 G 100.000 5000.000 1800.99 1 + 2.47191858E+01 3.94986869E-02-1.81377694E-05 3.40096783E-09-2.31433666E-13 2 +-2.22476856E+04-1.00842874E+02-7.01443926E-01 9.59574627E-02-6.51605035E-05 3 + 2.08070801E-08-2.64760068E-12-1.30911510E+04 3.67530612E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H11O2(3480) C 8H 11O 2 G 10.000 3000.000 1004.25 1 + 7.50839000E+00 6.41397000E-02-3.41287000E-05 8.75152000E-09-8.75443000E-13 2 +-3.77805000E+04-1.08112000E+01 3.71895000E+00 4.88400000E-02 3.41209000E-05 3 +-6.66925000E-08 2.54081000E-11-3.54868000E+04 1.51174000E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) +C8H12O2(3499) C 8H 12O 2 G 100.000 5000.000 1047.58 1 + 1.63427876E+01 4.46310784E-02-1.83796980E-05 3.49073530E-09-2.49064218E-13 2 +-4.58251219E+04-5.32493480E+01 1.09507271E-01 6.82493325E-02 2.73706676E-06 3 +-4.49079181E-08 1.96441877E-11-4.03188334E+04 3.58691586E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) +C8H12O2(3525) C 8H 12O 2 G 100.000 5000.000 938.42 1 + 2.30264045E+01 3.03209626E-02-8.65157411E-06 1.43675693E-09-1.01976767E-13 2 +-4.75969438E+04-9.29715026E+01-4.41774753E-01 7.61019363E-02 4.88886236E-06 3 +-6.97886976E-08 3.52851436E-11-4.08035629E+04 3.14850133E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) +C8H12O2(3585) C 8H 12O 2 G 100.000 5000.000 1072.35 1 + 1.89833067E+01 4.07749767E-02-1.63585634E-05 2.95932792E-09-2.01982425E-13 2 +-1.36795821E+04-5.99312162E+01-1.38790055E+00 1.16762242E-01-1.22649475E-04 3 + 6.90391594E-08-1.56073828E-11-9.31057542E+03 3.97710343E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) +C8H12O2(3601) C 8H 12O 2 G 100.000 5000.000 923.76 1 + 3.70571243E+01 8.82082147E-03 2.02044419E-06-5.39025751E-10 2.80586166E-14 2 +-3.73781718E+04-1.69139467E+02-1.59062684E+00 8.95431273E-02 1.16099635E-05 3 +-1.08977404E-07 5.68492751E-11-2.65418418E+04 3.42543973E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- +! CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(Cds_P) +C8H11O(3608) C 8H 11O 1 G 100.000 5000.000 927.05 1 + 1.12331907E+01 4.85970852E-02-2.19324025E-05 4.18397486E-09-2.93317712E-13 2 + 1.76605582E+04-2.05505643E+01-2.03671570E-01 9.79450232E-02-1.01780100E-04 3 + 6.16053079E-08-1.57784674E-11 1.97810410E+04 3.37592286E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- +! CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(RCCJCC) +C8H11O(3731) C 8H 11O 1 G 100.000 5000.000 475.94 1 + 6.87920221E+00 5.51363248E-02-2.53006895E-05 4.80356006E-09-3.33287402E-13 2 + 1.25625765E+04 4.93743575E+00 8.96324491E-01 8.16350176E-02-3.38573994E-05 3 +-8.82063276E-08 1.03673777E-10 1.34014526E+04 3.21892381E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +! + group(Cds-CdsOsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) +C7H8O(3872) C 7H 8O 1 G 100.000 5000.000 939.34 1 + 2.53023483E+01 1.12803250E-02-1.12796811E-06 2.00545588E-10-2.72397403E-14 2 + 5.89062394E+03-1.16572033E+02 8.36906299E-01 3.97653364E-02 7.42613982E-05 3 +-1.39091996E-07 5.98763222E-11 1.38264947E+04 1.77048192E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + +! group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) +C4H5O2(4012) C 4H 5O 2 G 100.000 5000.000 969.56 1 + 1.26848130E+01 1.50437644E-02-5.25929537E-06 1.01223476E-09-7.69917912E-14 2 + 1.99633125E+04-3.83936509E+01 2.26099251E+00 2.47794061E-02 3.11485394E-05 3 +-5.94121659E-08 2.46287722E-11 2.35483222E+04 1.96370244E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H12O2(4192) C 8H 12O 2 G 100.000 5000.000 950.49 1 + 2.67368332E+01 2.59582228E-02-7.30189970E-06 1.32944307E-09-1.03866781E-13 2 +-4.85054494E+04-1.12544494E+02-3.48127162E-01 6.59866486E-02 4.62380917E-05 3 +-1.18082615E-07 5.28349860E-11-4.00159958E+04 3.43227954E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H10O(4207) C 8H 10O 1 G 100.000 5000.000 942.46 1 + 2.33610880E+01 2.14076526E-02-5.10114230E-06 9.02954088E-10-7.41089224E-14 2 +-7.16268373E+03-9.67888419E+01 7.18824944E-01 4.25471025E-02 8.05576904E-05 3 +-1.44081689E-07 6.07712608E-11 4.34235972E+02 2.87666179E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH) +C[C]CC(4509) C 4H 8 G 100.000 5000.000 1802.44 1 + 1.05026352E+01 2.26351107E-02-8.93619334E-06 1.52845623E-09-9.75139237E-14 2 + 3.05114758E+04-2.16464092E+01 2.23551121E+00 3.62128221E-02-1.62669897E-05 3 + 2.77200357E-09-6.63967431E-14 3.42663131E+04 2.52570554E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P) +C8H10O(4557) C 8H 10O 1 G 100.000 5000.000 1592.14 1 + 1.87302634E+01 3.66647823E-02-1.52554068E-05 2.75366561E-09-1.83772243E-13 2 + 1.34498086E+04-7.40152597E+01 1.46403401E-01 7.46283121E-02-4.28014265E-05 3 + 1.08457327E-08-9.13917856E-13 2.04733490E+04 2.77571379E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(4568) C 6H 8O 1 G 100.000 5000.000 953.26 1 + 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 +-5.96544207E+01-7.83677004E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 +-7.59591395E-08 3.42149440E-11 5.67718408E+03 2.12528640E+01 4 + +! Thermo library: 2BF_xmr_2038 +C6H8O(4569) C 6H 8O 1 G 10.000 3000.000 408.41 1 +-2.04980000E+00 6.26945000E-02-3.94724000E-05 1.19508000E-08-1.39248000E-12 2 +-1.65116000E+04 3.57307000E+01 3.94571000E+00 3.53401000E-03 1.79427000E-04 3 +-3.48007000E-07 2.20564000E-10-1.69976000E+04 1.22197000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) +C6H8O(4572) C 6H 8O 1 G 100.000 5000.000 1015.17 1 + 1.56085603E+01 2.42139432E-02-9.11820894E-06 1.65760535E-09-1.16092578E-13 2 + 7.23778972E+03-5.20220849E+01 6.79045101E-01 6.30300813E-02-3.69067922E-05 3 + 4.90807572E-10 4.95259796E-12 1.13000585E+04 2.53072664E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(4707) C 7H 8O 1 G 100.000 5000.000 927.13 1 + 2.48315934E+01 9.13320140E-03 9.65938088E-07-2.76160940E-10 8.14923421E-15 2 +-6.77688471E+03-1.08551715E+02 1.15698885E+00 3.14898244E-02 9.38786555E-05 3 +-1.59905664E-07 6.80807504E-11 1.04204023E+03 2.23660543E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) +C7H8O(4713) C 7H 8O 1 G 100.000 5000.000 1302.69 1 + 1.30193005E+01 3.45252827E-02-1.50927159E-05 2.82638597E-09-1.94988601E-13 2 + 3.09086285E+04-2.92269582E+01 9.99550368E-01 5.71955653E-02-2.48030180E-05 3 +-5.93967751E-10 2.07149725E-12 3.52482502E+04 3.65764366E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(4796) C 7H 8O 1 G 100.000 5000.000 1029.30 1 + 1.07043722E+01 3.46608277E-02-1.44040713E-05 2.77206133E-09-2.00093497E-13 2 +-5.23089995E+03-2.76127673E+01 1.81356392E+00 3.34506364E-02 3.94738825E-05 3 +-6.58778110E-08 2.46719935E-11-1.50625721E+03 2.47392498E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C7H8O(4797) C 7H 8O 1 G 100.000 5000.000 938.35 1 + 2.52453760E+01 1.00503456E-02-9.48912673E-07 1.44683770E-10-2.01621263E-14 2 + 8.84031607E+03-1.07667539E+02 4.78383151E-01 5.25705360E-02 3.18800707E-05 3 +-9.47944144E-08 4.43541786E-11 1.62643922E+04 2.50351555E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C7H8O(4800) C 7H 8O 1 G 100.000 5000.000 929.88 1 + 1.97153494E+01 1.93852760E-02-5.14985260E-06 8.07032106E-10-5.58877824E-14 2 + 1.32350475E+04-7.25037370E+01 3.06202624E-01 6.72865366E-02-2.50091596E-05 3 +-2.61154691E-08 1.82484429E-11 1.83833472E+04 2.79966354E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) +! + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) +C6H8O(5069) C 6H 8O 1 G 100.000 5000.000 935.67 1 + 2.00715272E+01 1.37551157E-02-2.74416464E-06 4.33634236E-10-3.57375649E-14 2 +-7.63479737E+02-8.14619054E+01 1.01649185E+00 4.63883382E-02 2.32161790E-05 3 +-7.38341098E-08 3.47089145E-11 4.93974845E+03 2.06222227E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(5080) C 6H 8O 1 G 10.000 3000.000 907.38 1 + 4.38916000E+00 4.75629000E-02-2.62339000E-05 6.99501000E-09-7.26920000E-13 2 + 3.78433000E+03 5.00897000E+00 3.68354000E+00 3.43724000E-02 2.25190000E-05 3 +-4.86233000E-08 2.00519000E-11 4.58345000E+03 1.20424000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) +C8H13O(5152) C 8H 13O 1 G 100.000 5000.000 1378.27 1 + 1.92507114E+01 3.87438204E-02-1.46372851E-05 2.55911543E-09-1.70577379E-13 2 +-1.74764765E+04-6.85940357E+01-9.10311894E-01 9.72548604E-02-7.83160061E-05 3 + 3.33603645E-08-5.75751204E-12-1.19190041E+04 3.51395107E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C8H10O(5215) C 8H 10O 1 G 100.000 5000.000 977.65 1 + 1.84377020E+01 3.13323945E-02-1.10284007E-05 1.94165174E-09-1.34457769E-13 2 + 1.27680256E+04-6.18268604E+01-1.67572695E-01 7.87635763E-02-3.97808873E-05 3 +-8.46991776E-09 1.02040289E-11 1.77770685E+04 3.45247889E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C8H10O(5230) C 8H 10O 1 G 100.000 5000.000 960.45 1 + 2.38593141E+01 2.21831666E-02-6.93511888E-06 1.30483268E-09-1.00855745E-13 2 + 8.41843847E+03-9.63811368E+01 3.26340894E-02 6.37073656E-02 1.83397668E-05 3 +-7.87977949E-08 3.70333295E-11 1.56569159E+04 3.14634647E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(cyclopropanone) +C8H10O(5314) C 8H 10O 1 G 100.000 5000.000 1040.07 1 + 1.66033201E+01 3.49707892E-02-1.34883387E-05 2.45818409E-09-1.71145907E-13 2 + 1.05711534E+04-5.53742845E+01 1.89478985E-02 7.53872982E-02-3.80798371E-05 3 +-3.37869091E-09 6.42371799E-12 1.52846969E+04 3.13626627E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C8H10O(5316) C 8H 10O 1 G 100.000 5000.000 940.48 1 + 2.78913230E+01 1.50633696E-02-2.66547973E-06 4.47447211E-10-4.13837148E-14 2 + 5.55066769E+03-1.20142165E+02-2.36089703E-01 6.58928242E-02 2.59975664E-05 3 +-9.76555702E-08 4.67135353E-11 1.38840260E+04 3.00066714E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd- +! Cd(CO)H) + group(Cds-CdsHH) +C6H8O(5930) C 6H 8O 1 G 100.000 5000.000 3221.89 1 + 2.44690157E+01 1.57832732E-02-7.22572443E-06 1.22716146E-09-7.37945567E-14 2 +-1.86447488E+04-1.07677532E+02 2.18951712E+00 4.87867616E-02-2.50786677E-05 3 + 5.43599707E-09-4.40316817E-13-7.06167261E+03 2.15705687E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + +! group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) +C5H5O5(5963) C 5H 5O 5 G 100.000 5000.000 893.15 1 + 8.82498247E+00 4.06107098E-02-2.02927993E-05 4.04929832E-09-2.91012731E-13 2 +-1.43086799E+04-5.68738091E+00 8.46424536E-01 7.63432780E-02-8.03044158E-05 3 + 4.88437167E-08-1.28294597E-11-1.28834840E+04 3.19028883E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) +C5H4O4(5985) C 5H 4O 4 G 100.000 5000.000 1451.40 1 + 1.27068024E+01 2.92559242E-02-1.55347910E-05 3.14767021E-09-2.26133105E-13 2 +-3.41815622E+04-3.41235752E+01 1.49478557E+00 6.01557782E-02-4.74693102E-05 3 + 1.78160390E-08-2.75272165E-12-3.09269366E+04 2.41447264E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C6H8O(6376) C 6H 8O 1 G 100.000 5000.000 964.35 1 + 1.40474483E+01 2.48896778E-02-8.54241536E-06 1.47056204E-09-1.00235861E-13 2 + 4.31101858E+03-4.28395933E+01 9.17054661E-01 5.88479234E-02-2.94686445E-05 3 +-6.11153658E-09 7.58125109E-12 7.79693542E+03 2.49738252E+01 4 + +! Thermo library: DFT_QCI_thermo +C3H5O(6833) C 3H 5O 1 G 100.000 5000.000 959.49 1 + 1.01176283E+01 1.15342750E-02-3.79882035E-06 6.81339259E-10-4.93338904E-14 2 +-5.27319857E+03-2.72048502E+01 2.54775410E+00 2.42077096E-02 5.91108647E-06 3 +-2.65779906E-08 1.23979260E-11-2.95128270E+03 1.35322428E+01 4 + +! Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ) +C6H8(6849) C 6H 8 G 100.000 5000.000 964.82 1 + 1.28342492E+01 2.35604551E-02-7.94561142E-06 1.45847804E-09-1.06798248E-13 2 + 2.72368311E+04-3.92222668E+01 1.91428643E+00 3.03814034E-02 4.12306673E-05 3 +-7.38283460E-08 3.01046067E-11 3.11336680E+04 2.23438490E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) +C5H3O3(7177) C 5H 3O 3 G 100.000 5000.000 1285.72 1 + 1.52626458E+01 1.60742644E-02-7.77652511E-06 1.54556476E-09-1.10727212E-13 2 +-3.36609786E+04-5.14828445E+01 1.34354436E+00 5.00249212E-02-3.64736785E-05 3 + 1.07675950E-08-8.03751709E-13-2.93086996E+04 2.21732539E+01 4 + +! Thermo library: 2BF_xmr_2038 +C6H8O(7194) C 6H 8O 1 G 10.000 3000.000 387.50 1 +-1.71502000E+00 6.20502000E-02-3.89399000E-05 1.17537000E-08-1.36591000E-12 2 +-1.47519000E+04 3.41671000E+01 3.94605000E+00 3.61789000E-03 1.87232000E-04 3 +-3.77329000E-07 2.49636000E-10-1.51907000E+04 1.22222000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + +! group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) +C5H3O3(7265) C 5H 3O 3 G 100.000 5000.000 946.75 1 + 1.97331547E+01 6.15895422E-03-6.97072395E-07 1.67351053E-10-2.20254229E-14 2 +-2.81141921E+04-7.63333455E+01 1.61064708E+00 3.26491772E-02 3.66737996E-05 3 +-8.20174716E-08 3.64329411E-11-2.24384255E+04 2.19581593E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) +C4H3O2(7266) C 4H 3O 2 G 100.000 5000.000 942.81 1 + 1.38396235E+01 6.74274289E-03-1.13808720E-06 2.16038393E-10-2.18942822E-14 2 +-1.85553437E+04-4.66886968E+01 2.54529099E+00 1.72296973E-02 4.17289295E-05 3 +-7.22045883E-08 3.03472941E-11-1.47620586E+04 1.59573551E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) +C5H3O5(7308) C 5H 3O 5 G 100.000 5000.000 927.43 1 + 3.28768752E+01-7.47363555E-03 7.33290692E-06-1.37367136E-09 7.96008098E-14 2 +-4.99862706E+04-1.45136948E+02 3.47692923E-01 4.70311653E-02 5.79367733E-05 3 +-1.37492412E-07 6.36587323E-11-4.02628683E+04 2.92388068E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) +C4H3O4(7310) C 4H 3O 4 G 100.000 5000.000 955.23 1 + 1.91418705E+01 7.68909910E-03-1.76057843E-06 4.02976406E-10-3.97196595E-14 2 +-3.03856122E+04-7.24230806E+01 1.69730441E+00 3.05823529E-02 4.10493227E-05 3 +-8.44416667E-08 3.65514143E-11-2.47646495E+04 2.29153300E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(3-Methylenecyclopentene) + radical(C=C(C)OJ) +C8H11O(7414) C 8H 11O 1 G 100.000 5000.000 961.73 1 + 2.00472186E+01 3.07615370E-02-1.02502900E-05 1.86147904E-09-1.35919977E-13 2 +-1.03348014E+04-7.75671198E+01 2.80379534E-01 6.02804994E-02 2.58964264E-05 3 +-8.01668045E-08 3.59967942E-11-4.09578979E+03 2.96946606E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cd-CdCs(CCO)) + group(Cds-CdsCsH) + +! group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) +C7H8O(7420) C 7H 8O 1 G 100.000 5000.000 1134.61 1 + 1.15821216E+01 3.46167129E-02-1.51988478E-05 2.87467001E-09-2.00874383E-13 2 + 5.95489259E+03-2.54515031E+01 7.50613098E-01 7.28018631E-02-6.56802404E-05 3 + 3.25356594E-08-6.73625983E-12 8.41284446E+03 2.81723597E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + +! radical(CCCJ=O) +C4H5O2(7484) C 4H 5O 2 G 100.000 5000.000 960.34 1 + 1.89099953E+01 5.92048441E-03-1.40334027E-06 3.27075879E-10-3.20634561E-14 2 +-2.21022254E+04-7.12913156E+01 1.46838333E+00 3.99115520E-02 5.88388742E-06 3 +-4.66470034E-08 2.31080044E-11-1.69696905E+04 2.14294259E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + +! group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(Cds_S) +C6H8O(7508) C 6H 8O 1 G 100.000 5000.000 1048.84 1 + 1.53199477E+01 2.40420482E-02-9.03610538E-06 1.61830368E-09-1.11425496E-13 2 + 2.34262143E+04-4.89861412E+01 5.95094069E-01 6.63934236E-02-4.98612868E-05 3 + 1.50181994E-08-3.14124757E-13 2.72743579E+04 2.63748205E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +! + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) +C4H3O4(7617) C 4H 3O 4 G 100.000 5000.000 2564.13 1 + 3.38742210E+01 7.38478087E-04-3.44434512E-06 7.43500536E-10-4.83251292E-14 2 +-4.52563137E+04-1.72124637E+02 2.82252821E+00 4.27797269E-02-2.42949165E-05 3 + 5.19134580E-09-3.87095128E-13-2.72286417E+04 1.10225915E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H10O(8037) C 8H 10O 1 G 100.000 5000.000 936.11 1 + 2.49372008E+01 1.87675218E-02-3.51856027E-06 5.70200294E-10-4.98529572E-14 2 +-1.11717098E+04-1.07530915E+02 4.92993957E-01 4.72855228E-02 7.24554312E-05 3 +-1.40184804E-07 6.06809699E-11-3.26820708E+03 2.65546944E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) +C8H10O(8046) C 8H 10O 1 G 100.000 5000.000 951.54 1 + 2.54022346E+01 1.95982699E-02-5.38389450E-06 9.79400931E-10-7.72017924E-14 2 + 4.42373279E+03-1.06935656E+02-1.91483656E-01 6.84310011E-02 1.02584340E-05 3 +-7.48721856E-08 3.69006311E-11 1.19543975E+04 2.92450877E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H10O(8231) C 8H 10O 1 G 100.000 5000.000 931.11 1 + 2.96742612E+01 1.10764135E-02 5.87721134E-07-1.86173319E-10-1.32858314E-15 2 +-1.35328135E+04-1.34173247E+02 3.69197346E-01 4.32747489E-02 9.96561513E-05 3 +-1.79188836E-07 7.70766957E-11-4.01403431E+03 2.69251011E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) +C8H10O(8367) C 8H 10O 1 G 100.000 5000.000 1123.38 1 + 1.27654695E+01 4.14758593E-02-1.81311321E-05 3.48265293E-09-2.47149081E-13 2 +-1.01162783E+04-3.57585512E+01 8.87799521E-01 5.55808875E-02 6.72783165E-07 3 +-3.00125408E-08 1.21777008E-11-5.66904289E+03 3.08425459E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=C(C)OJ) +C8H11O(8514) C 8H 11O 1 G 100.000 5000.000 988.46 1 + 1.86577432E+01 3.40659020E-02-1.24634156E-05 2.26958258E-09-1.60774539E-13 2 +-1.18891974E+04-7.02069027E+01-6.77360057E-02 7.34157038E-02-1.68992795E-05 3 +-3.20209577E-08 1.79413647E-11-6.40779041E+03 2.89169007E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- +! CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) +C6H8O(8619) C 6H 8O 1 G 100.000 5000.000 1004.56 1 + 9.73499298E+00 3.17650935E-02-1.27844341E-05 2.46015635E-09-1.79202691E-13 2 +-1.73843129E+04-2.49006256E+01 2.28965494E+00 2.18899050E-02 6.09740829E-05 3 +-8.56524056E-08 3.14953651E-11-1.38943261E+04 2.09780896E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(8620) C 6H 8O 1 G 100.000 5000.000 953.26 1 + 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 +-5.96544207E+01-7.76745532E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 +-7.59591395E-08 3.42149440E-11 5.67718408E+03 2.19460112E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- +! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C5H6O3(8639) C 5H 6O 3 G 100.000 5000.000 944.01 1 + 2.44231760E+01 7.13111049E-03-7.26496620E-07 1.31543886E-10-1.76863884E-14 2 +-6.82780992E+03-1.00225320E+02 3.82031717E-01 5.99312645E-02-6.65718089E-06 3 +-5.07406854E-08 2.80361559E-11-1.02420736E+02 2.59542981E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJO) +C5H6O3(8642) C 5H 6O 3 G 100.000 5000.000 980.02 1 + 1.98881361E+01 1.63329025E-02-5.64733802E-06 1.01409097E-09-7.24113507E-14 2 +-2.72010373E+03-7.09667998E+01 1.48531950E-01 7.39802194E-02-5.87988953E-05 3 + 1.33057553E-08 2.87995970E-12 2.24963839E+03 2.94827034E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) +! + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(8883) C 6H 8O 1 G 100.000 5000.000 928.77 1 + 2.48102708E+01 6.06123684E-03 1.36367682E-06-3.23101378E-10 1.28164285E-14 2 +-3.12531801E+03-1.08113763E+02 8.92818212E-01 4.23755523E-02 5.04270381E-05 3 +-1.12856791E-07 5.11155455E-11 4.19391610E+03 2.09922212E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) +C8H13O2(10272) C 8H 13O 2 G 100.000 5000.000 1176.82 1 + 2.36036353E+01 3.78908837E-02-1.58897402E-05 2.98921144E-09-2.09646281E-13 2 +-3.75580622E+04-8.92460540E+01-1.43408067E+00 1.03808530E-01-7.54559384E-05 3 + 2.28803954E-08-1.49240480E-12-3.03365843E+04 4.12674243E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) +C7H13O(10279) C 7H 13O 1 G 100.000 5000.000 994.80 1 + 1.98970522E+01 3.39085105E-02-1.23807765E-05 2.23375665E-09-1.56718015E-13 2 +-2.50809379E+04-7.33400272E+01-4.93173050E-01 8.40774778E-02-4.00507807E-05 3 +-1.13748318E-08 1.13431371E-11-1.94496855E+04 3.28379258E+01 4 + +! Thermo library: 2FFOH_thermo +C4H6O(10309) C 4H 6O 1 G 10.000 3000.000 578.48 1 + 3.75418000E+00 3.79279000E-02-2.59055000E-05 8.53444000E-09-1.06895000E-12 2 +-1.07438000E+04 5.29269000E+00 3.87319000E+00 7.38066000E-03 1.30378000E-04 3 +-2.60397000E-07 1.53540000E-10-1.02603000E+04 9.08241000E+00 4 + +! Thermo library: CurranPentane + radical(C2JC=O) +C4H5O(10382) C 4H 5O 1 G 100.000 5000.000 1044.92 1 + 1.03077015E+01 1.68286628E-02-6.94609006E-06 1.33911829E-09-9.67983575E-14 2 + 1.39615020E+03-2.55124838E+01 2.24623080E+00 3.08796472E-02-2.98714359E-06 3 +-1.65815771E-08 7.87407442E-12 3.99849458E+03 1.81245877E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cd-CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds- +! CdsHH) + group(CsJ2_singlet-CsH) + missing(Cdd-CdO2d) +C7H8O(13162) C 7H 8O 1 G 100.000 5000.000 822.96 1 + 7.40449464E+00 4.50808578E-02-2.12746875E-05 4.03213158E-09-2.77212072E-13 2 + 4.36175824E+04 7.79594587E+00 5.82197275E-02 9.54862431E-02-1.39939234E-04 3 + 1.21863419E-07-4.26651306E-11 4.43289711E+04 3.87819360E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds- +! CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclobutane) +C7H8O3(13179) C 7H 8O 3 G 100.000 5000.000 969.59 1 + 2.51113944E+01 2.29615469E-02-8.07889212E-06 1.67199573E-09-1.35670965E-13 2 +-2.68514050E+04-1.01820521E+02 4.64674641E-01 4.61092339E-02 7.76023254E-05 3 +-1.40775350E-07 5.81318893E-11-1.83805920E+04 3.53602683E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- +! CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + ring(Cyclopentadiene) + radical(C=C(C)OJ) +C8H11O(13262) C 8H 11O 1 G 100.000 5000.000 1009.30 1 + 1.78672388E+01 3.56652188E-02-1.33809907E-05 2.42817184E-09-1.69853133E-13 2 +-1.06988299E+04-6.72926082E+01-1.75772396E-01 7.79874264E-02-3.29057787E-05 3 +-1.33243256E-08 1.08282129E-11-5.57014858E+03 2.72856001E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-CdCs(CO)) + group(Cd- +! Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(13282) C 7H 8O 1 G 100.000 5000.000 1022.48 1 + 1.05831491E+01 3.49164784E-02-1.44616244E-05 2.78957368E-09-2.02064980E-13 2 +-8.24180781E+03-2.82495854E+01 1.90748715E+00 3.05133209E-02 4.82478919E-05 3 +-7.47732993E-08 2.77297018E-11-4.46337201E+03 2.35995150E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) +C6H8(14272) C 6H 8 G 100.000 5000.000 982.46 1 + 1.14504698E+01 2.51393872E-02-9.35041629E-06 1.75509978E-09-1.27608191E-13 2 + 2.25583988E+04-3.57768136E+01 2.05480921E+00 2.86397006E-02 3.83663674E-05 3 +-6.66297956E-08 2.64360477E-11 2.60818017E+04 1.79214575E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) +C5H6O3(14455) C 5H 6O 3 G 100.000 5000.000 926.58 1 + 2.49973889E+01 5.19464116E-03 9.49951270E-07-2.61768515E-10 1.26424824E-14 2 +-7.54108892E+03-1.03441598E+02 2.91997913E-01 6.23945662E-02-1.15934726E-05 3 +-4.88353280E-08 2.86587161E-11-8.39913451E+02 2.53190893E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) +! + group(Cdd-CdsCds) + radical(C=COJ) +C5H5O2(14481) C 5H 5O 2 G 100.000 5000.000 1501.52 1 + 1.50288752E+01 1.78197333E-02-7.60342137E-06 1.41325844E-09-9.72106616E-14 2 +-1.04531161E+04-4.87555242E+01 1.18870928E+00 5.46891990E-02-4.44352821E-05 3 + 1.77662781E-08-2.81993406E-12-6.29682709E+03 2.36411038E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C5H5O2(14491) C 5H 5O 2 G 10.000 3000.000 518.38 1 + 9.53177000E-01 4.80804000E-02-3.13279000E-05 9.71242000E-09-1.14974000E-12 2 +-2.62976000E+04 2.14396000E+01 3.90551000E+00 5.80128000E-03 1.47432000E-04 3 +-2.92743000E-07 1.79709000E-10-2.63417000E+04 1.16629000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(C=CCJCO) +C5H5O2(14579) C 5H 5O 2 G 100.000 5000.000 991.86 1 + 1.58873166E+01 1.82668282E-02-8.00543268E-06 1.74742779E-09-1.40383676E-13 2 +-3.01458376E+04-6.38231091E+01 2.26842320E+00 1.50569562E-02 8.47625940E-05 3 +-1.19695140E-07 4.53629553E-11-2.45847094E+04 1.61837536E+01 4 + +! Thermo library: CurranPentane + radical(Cds_P) +C4H5O(14585) C 4H 5O 1 G 100.000 5000.000 1132.18 1 + 8.91198057E+00 1.80851872E-02-7.43845001E-06 1.39193581E-09-9.74408637E-14 2 + 1.03330690E+04-1.74145272E+01 2.32028090E+00 3.14518649E-02-1.20023413E-05 3 +-3.66116058E-09 2.72755682E-12 1.24615694E+04 1.80132584E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + +! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) +C6H6O(14760) C 6H 6O 1 G 100.000 5000.000 1109.38 1 + 1.14251121E+01 2.44531307E-02-9.92181307E-06 1.83603502E-09-1.27834896E-13 2 + 1.79160291E+04-3.11478257E+01 1.51544649E+00 4.69655971E-02-2.24890740E-05 3 +-1.35168145E-09 3.01073491E-12 2.09281382E+04 2.13551796E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs- +! CsOsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_3_5_ene_1) + radical(ROOJ) +C5H5O4(14916) C 5H 5O 4 G 100.000 5000.000 1009.71 1 + 1.97792525E+01 1.80535444E-02-7.59982504E-06 1.55162042E-09-1.18470577E-13 2 +-1.91637062E+04-7.55605065E+01 6.56133574E-01 5.73668953E-02-1.18627797E-05 3 +-3.13802187E-08 1.68860587E-11-1.34442239E+04 2.60815934E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + +! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) +C6H6O(15175) C 6H 6O 1 G 100.000 5000.000 1576.18 1 + 1.08098313E+01 2.62759978E-02-1.01004446E-05 1.74983502E-09-1.14829626E-13 2 + 1.99434607E+04-2.41877931E+01 1.49713546E+00 4.99095718E-02-3.25917494E-05 3 + 1.12628325E-08-1.62369809E-12 2.28791590E+04 2.49779011E+01 4 + +! Thermo library: 2BF_xmr_2038 +C6H6O(15289) C 6H 6O 1 G 10.000 3000.000 544.09 1 +-9.41348000E-01 5.54431000E-02-3.65478000E-05 1.14853000E-08-1.37708000E-12 2 +-3.28968000E+03 2.91437000E+01 3.92456000E+00 4.43827000E-03 1.46061000E-04 3 +-2.63717000E-07 1.48717000E-10-3.59372000E+03 1.07020000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(ROOJ) +C5H5O4(16142) C 5H 5O 4 G 100.000 5000.000 989.69 1 + 1.63053316E+01 2.18429732E-02-8.48993729E-06 1.66135028E-09-1.24497184E-13 2 +-3.79679315E+04-5.42110561E+01 1.30486314E+00 4.26293498E-02 2.03893411E-05 3 +-5.84673709E-08 2.53390823E-11-3.30476130E+04 2.78595057E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(C=CCJCO) +C5H5O2(16623) C 5H 5O 2 G 100.000 5000.000 947.51 1 + 2.39245326E+01 3.72001843E-03 5.24668707E-07-2.22932197E-11-1.25475646E-14 2 +-1.43875390E+04-1.04726458E+02 1.14854010E+00 3.82098077E-02 4.35404480E-05 3 +-9.89715594E-08 4.42174140E-11-7.30357604E+03 1.85325798E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds- +! Cds)CsOsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(ROOJ) +C5H5O4(16667) C 5H 5O 4 G 100.000 5000.000 961.49 1 + 2.50525561E+01 8.81751483E-03-2.25571370E-06 4.94391107E-10-4.58389840E-14 2 +-2.23033173E+04-1.02666920E+02 2.28860027E-01 6.25093445E-02-8.67078900E-06 3 +-4.86883733E-08 2.66869885E-11-1.52380221E+04 2.80358841E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + +! group(Cds-CdsHH) + radical(ROOJ) +C4H5O3(17401) C 4H 5O 3 G 100.000 5000.000 519.40 1 + 5.98602344E+00 3.33352405E-02-1.67086475E-05 3.31718284E-09-2.36876922E-13 2 +-6.30241933E+03 4.09045240E+00 1.85627937E+00 5.46403887E-02-4.79163710E-05 3 + 4.45552384E-09 1.79475516E-11-5.73180689E+03 2.26720248E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(C=C(C)OJ) +C4H5O3(17405) C 4H 5O 3 G 100.000 5000.000 951.57 1 + 1.51274810E+01 1.43556531E-02-4.14428715E-06 7.67991747E-10-6.03699564E-14 2 +-1.73309617E+04-5.41125039E+01 1.97492299E+00 2.78747573E-02 4.03865433E-05 3 +-7.65583696E-08 3.23740323E-11-1.29367910E+04 1.86245475E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) +! + group(Cds-CdsOsH) + ring(Cyclohexane) +C4H4O3(18324) C 4H 4O 3 G 100.000 5000.000 1055.48 1 + 1.22460201E+01 2.50457548E-02-1.27190299E-05 2.69078973E-09-2.03870418E-13 2 +-2.07675853E+04-4.38391512E+01 2.32646347E+00 2.03263302E-02 5.41193810E-05 3 +-7.75060672E-08 2.77873346E-11-1.63167264E+04 1.57175082E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) +! + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclohexanone) + radical(ROOJ) +C4H5O5(18665) C 4H 5O 5 G 100.000 5000.000 1066.76 1 + 1.96212985E+01 2.37883753E-02-1.21148231E-05 2.57507504E-09-1.95749858E-13 2 +-3.18661101E+04-7.64237090E+01 7.17036729E-01 5.42385998E-02 1.92475905E-06 3 +-4.17312933E-08 1.85148743E-11-2.55321825E+04 2.67835922E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cd-Cd(CO)H) + +! group(Cds-O2d(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) +C4H4O3(18964) C 4H 4O 3 G 100.000 5000.000 789.46 1 + 4.51027515E+00 3.30226935E-02-1.71257793E-05 3.38996126E-09-2.39108222E-13 2 +-1.45913074E+04 1.42448677E+01 1.54305948E+00 6.13676493E-02-9.62732152E-05 3 + 9.15841236E-08-3.49310678E-11-1.45376018E+04 2.52314200E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + +! ring(Cyclobutane) +C4H4O3(18981) C 4H 4O 3 G 100.000 5000.000 1001.59 1 + 1.25704430E+01 1.80339104E-02-7.55992897E-06 1.53105063E-09-1.16149549E-13 2 +-4.05801743E+04-3.75761303E+01 2.23496113E+00 2.46685624E-02 3.43834225E-05 3 +-6.09179446E-08 2.40903238E-11-3.67721815E+04 2.09772345E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds- +! CdsOsH) + group(Cds-CdsOsH) + ring(Cyclohexane) +C4H4O3(19091) C 4H 4O 3 G 100.000 5000.000 948.41 1 + 2.49016453E+01 1.58381721E-03 1.58462940E-06-1.34772276E-10-1.22620451E-14 2 +-6.40647334E+04-1.17258291E+02 1.83301292E+00 1.43951506E-02 1.14940720E-04 3 +-1.73741646E-07 7.05092205E-11-5.58895376E+04 1.28435585E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #69 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); +2BF_radical_1(4)<=>2BF_radical_3(8) 5.683550e-13 7.079 18.645 + +! Reaction index: Chemkin #2; RMG #72 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); +2BF_radical_0(2)<=>2BF_radical_3(8) 2.474070e-01 3.545 9.783 + +! Reaction index: Chemkin #3; RMG #73 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); +2BF_radical_1(4)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 5.939090e-03 3.901 2.693 + +! Reaction index: Chemkin #4; RMG #70 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: C8H11O(10), 2BF_radical_1(4); +C8H11O(10)<=>2BF_radical_1(4) 1.709420e+05 1.743 2.469 + +! Reaction index: Chemkin #5; RMG #55 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); +O2(16)+2BF(1)<=>hydroperoxyl(17)+2BF_radical_3(8) 2.107820e+00 3.627 33.408 + +! Reaction index: Chemkin #6; RMG #8 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH_rad(18); H_rad(19), OH_rad(18); H_rad(19), OH_rad(18); +O2(16)+H_rad(19)+H_rad(19)<=>OH_rad(18)+OH_rad(18) 4.000000e+22 -1.835 0.800 + +! Reaction index: Chemkin #7; RMG #14 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); +O2(16)+H_rad(19)(+M)<=>hydroperoxyl(17)(+M) 4.660e+12 0.440 0.000 +H2(23)/1.50/ H2O(27)/16.60/ + LOW/ 1.225e+19 -1.200 0.000 / + TROE/ 0.000e+00 1.75e+03 1e-10 1e+30 / + +! Reaction index: Chemkin #8; RMG #31 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), OH_rad(18); H_rad(19), OH_rad(18); +H_rad(19)+hydroperoxyl(17)<=>OH_rad(18)+OH_rad(18) 7.079000e+13 0.000 0.295 + +! Reaction index: Chemkin #9; RMG #6145 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_2(6)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #10; RMG #6146 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #11; RMG #6147 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #12; RMG #6149 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_1(4)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #13; RMG #6150 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #14; RMG #6151 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #15; RMG #6153 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_3(8)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #16; RMG #6154 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #17; RMG #6155 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #18; RMG #6157 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +2BF_radical_0(2)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #19; RMG #6158 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #20; RMG #6159 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #21; RMG #6161 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(10)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #22; RMG #6162 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #23; RMG #6163 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #24; RMG #6165 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(12)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #25; RMG #6166 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #26; RMG #6167 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #27; RMG #6169 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H11O(14)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #28; RMG #6170 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #29; RMG #6171 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #30; RMG #6173 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_2(6), 2BF(1); +! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_2(6)<=>O2(16)+2BF(1) 2.759059e-02 3.802 6.324 + +! Reaction index: Chemkin #31; RMG #6174 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_1(4), 2BF(1); +! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_1(4)<=>O2(16)+2BF(1) 2.759059e-02 3.802 6.324 + +! Reaction index: Chemkin #32; RMG #6175 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_0(2), 2BF(1); +! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_0(2)<=>O2(16)+2BF(1) 3.062323e+00 3.295 9.354 + +! Reaction index: Chemkin #33; RMG #6176 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(10), 2BF(1); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(10)<=>O2(16)+2BF(1) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #34; RMG #6177 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(12), 2BF(1); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(12)<=>O2(16)+2BF(1) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #35; RMG #6178 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(14), 2BF(1); +! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(14)<=>O2(16)+2BF(1) 5.412435e-02 4.061 4.314 + +! Reaction index: Chemkin #36; RMG #6179 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.598e+01 4.816e-01 -7.874e-02 1.949e-03 / + CHEB/ 3.025e+01 7.855e-01 -9.914e-02 -8.808e-03 / + CHEB/ -4.749e-01 4.342e-01 -8.187e-03 -1.851e-02 / + CHEB/ -2.552e-01 1.353e-01 3.926e-02 -1.231e-02 / + CHEB/ -7.781e-02 -1.644e-02 3.616e-02 -1.176e-04 / + CHEB/ -1.126e-03 -4.778e-02 1.354e-02 6.255e-03 / + +! Reaction index: Chemkin #37; RMG #6180 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.577e+01 4.651e-01 -7.557e-02 1.401e-03 / + CHEB/ 2.975e+01 7.698e-01 -9.985e-02 -7.803e-03 / + CHEB/ -5.095e-01 4.375e-01 -1.329e-02 -1.736e-02 / + CHEB/ -2.709e-01 1.447e-01 3.594e-02 -1.255e-02 / + CHEB/ -8.596e-02 -1.010e-02 3.612e-02 -1.076e-03 / + CHEB/ -4.999e-03 -4.605e-02 1.500e-02 5.624e-03 / + +! Reaction index: Chemkin #38; RMG #6181 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.026e+01 3.283e-01 -5.432e-02 -4.425e-04 / + CHEB/ 2.556e+01 5.852e-01 -8.883e-02 -3.407e-03 / + CHEB/ -3.842e-01 4.086e-01 -4.318e-02 -7.912e-03 / + CHEB/ -2.687e-01 2.102e-01 -5.901e-05 -9.143e-03 / + CHEB/ -1.276e-01 6.245e-02 2.092e-02 -5.644e-03 / + CHEB/ -3.849e-02 -9.383e-03 1.965e-02 -5.811e-04 / + +! Reaction index: Chemkin #39; RMG #6182 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.662e+01 5.074e-01 -8.343e-02 2.735e-03 / + CHEB/ 3.067e+01 8.074e-01 -9.663e-02 -1.058e-02 / + CHEB/ -4.754e-01 4.289e-01 -5.697e-04 -1.990e-02 / + CHEB/ -2.496e-01 1.220e-01 4.359e-02 -1.165e-02 / + CHEB/ -7.204e-02 -2.533e-02 3.583e-02 1.333e-03 / + CHEB/ 2.472e-03 -5.016e-02 1.128e-02 7.098e-03 / + +! Reaction index: Chemkin #40; RMG #6183 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); +2BF(1)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.750e+01 1.463e+00 -1.923e-01 -2.632e-02 / + CHEB/ 3.694e+01 1.495e-02 2.573e-02 1.324e-02 / + CHEB/ -7.860e-01 4.626e-01 9.560e-02 -2.487e-02 / + CHEB/ -2.037e-01 8.034e-02 1.162e-02 -2.993e-03 / + CHEB/ -1.174e-02 -8.792e-02 1.385e-02 1.753e-02 / + CHEB/ 2.372e-02 -4.869e-02 -3.709e-04 4.845e-03 / + +! Reaction index: Chemkin #41; RMG #6184 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); +2BF(1)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.496e+01 1.437e+00 -1.971e-01 -2.516e-02 / + CHEB/ 3.709e+01 3.378e-02 3.253e-02 1.322e-02 / + CHEB/ -7.836e-01 4.717e-01 9.068e-02 -2.748e-02 / + CHEB/ -2.217e-01 7.494e-02 1.191e-02 -1.464e-03 / + CHEB/ -2.213e-02 -8.764e-02 1.629e-02 1.718e-02 / + CHEB/ 2.028e-02 -4.758e-02 -8.822e-04 4.548e-03 / + +! Reaction index: Chemkin #42; RMG #6185 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); +2BF(1)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.580e+01 1.387e+00 -2.363e-01 -4.674e-02 / + CHEB/ 3.706e+01 6.523e-02 5.575e-02 2.620e-02 / + CHEB/ -7.337e-01 4.831e-01 1.039e-01 -2.075e-02 / + CHEB/ -1.903e-01 8.106e-02 1.395e-02 -1.054e-03 / + CHEB/ -1.207e-02 -9.297e-02 1.173e-02 1.587e-02 / + CHEB/ 2.250e-02 -5.153e-02 -2.775e-03 3.629e-03 / + +! Reaction index: Chemkin #43; RMG #9523 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), 2BF(1); +C8H12O(1300)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.989e+00 2.549e+00 -4.053e-02 1.138e-03 / + CHEB/ -2.158e+00 9.007e-01 -4.543e-02 -2.196e-03 / + CHEB/ -1.299e+00 4.717e-01 1.523e-02 -6.208e-03 / + CHEB/ -6.536e-01 1.087e-01 3.702e-02 -2.074e-03 / + CHEB/ -2.337e-01 -4.891e-02 1.877e-02 3.174e-03 / + CHEB/ -4.065e-02 -5.533e-02 -2.496e-03 2.848e-03 / + +! Reaction index: Chemkin #44; RMG #9011 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), 2BF(1); C5H5O(1326), 2BF(1); +NC3H7(175)+C5H5O(1326)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.221e+01 4.745e-01 -3.242e-02 7.194e-05 / + CHEB/ -1.655e+00 8.049e-01 -4.215e-02 -1.858e-03 / + CHEB/ -1.151e+00 4.739e-01 1.584e-03 -4.089e-03 / + CHEB/ -6.371e-01 1.590e-01 2.542e-02 -2.159e-03 / + CHEB/ -2.597e-01 -1.155e-02 1.879e-02 1.563e-03 / + CHEB/ -6.384e-02 -4.614e-02 1.940e-03 2.510e-03 / + +! Reaction index: Chemkin #45; RMG #6730 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #46; RMG #6731 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #47; RMG #6732 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #48; RMG #6733 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(10), 2BF(1); +! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 + +! Reaction index: Chemkin #49; RMG #6734 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(12), 2BF(1); +! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 + +! Reaction index: Chemkin #50; RMG #6735 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(14), 2BF(1); +! Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #51; RMG #6792 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_2(6)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #52; RMG #6793 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(10), 2BF(1); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.288 + +! Reaction index: Chemkin #53; RMG #6794 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(12), 2BF(1); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.288 + +! Reaction index: Chemkin #54; RMG #6795 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(14), 2BF(1); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 1.067566e-02 4.302 4.423 + +! Reaction index: Chemkin #55; RMG #6852 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_2(6)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #56; RMG #6853 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(10), 2BF(1); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.288 + +! Reaction index: Chemkin #57; RMG #6854 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(12), 2BF(1); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.288 + +! Reaction index: Chemkin #58; RMG #6855 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(14), 2BF(1); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 1.067566e-02 4.302 4.423 + +! Reaction index: Chemkin #59; RMG #6919 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(10); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +2BF_radical_3(8)+2BF(1)<=>C8H11O(10)+2BF(1) 1.770000e-02 4.340 36.214 + +! Reaction index: Chemkin #60; RMG #6920 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(12); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +2BF_radical_3(8)+2BF(1)<=>C8H11O(12)+2BF(1) 1.770000e-02 4.340 36.346 + +! Reaction index: Chemkin #61; RMG #6921 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O(14), 2BF(1); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 6.908408e-03 4.340 -0.244 + +! Reaction index: Chemkin #62; RMG #6936 +! Template reaction: Disproportionation +! Flux pairs: O2(16), hydroperoxyl(17); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +O2(16)+PB8(20)<=>hydroperoxyl(17)+2BF(1) 2.000000e+10 -0.000 0.038 + +! Reaction index: Chemkin #63; RMG #6937 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+PB9(21)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #64; RMG #6938 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+PB10(22)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #65; RMG #7474 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); +2BF_radical_0(2)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.319e+00 1.957e+00 -4.396e-01 1.871e-02 / + CHEB/ 1.021e+01 9.566e-01 1.123e-01 -6.398e-02 / + CHEB/ -4.949e-01 3.458e-01 3.977e-02 2.002e-03 / + CHEB/ -3.414e-01 2.050e-01 1.760e-02 -8.206e-03 / + CHEB/ -2.013e-01 8.722e-02 3.044e-02 -7.026e-03 / + CHEB/ -8.309e-02 6.261e-03 2.202e-02 5.461e-04 / + +! Reaction index: Chemkin #66; RMG #7475 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); +2BF_radical_0(2)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.046e+00 8.993e-01 -1.794e-01 1.090e-02 / + CHEB/ 9.721e+00 1.044e+00 -6.360e-02 3.583e-02 / + CHEB/ -2.848e-01 4.816e-01 -1.061e-01 -2.641e-02 / + CHEB/ -3.389e-01 2.534e-01 -3.206e-02 -1.283e-02 / + CHEB/ -1.929e-01 1.352e-01 1.235e-02 -1.368e-02 / + CHEB/ -7.225e-02 5.307e-02 1.881e-02 -1.274e-02 / + +! Reaction index: Chemkin #67; RMG #7616 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), 2BF_radical_0(2); +C8H11O(10)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.199e+00 1.814e+00 -4.282e-01 3.445e-02 / + CHEB/ 5.557e-01 1.153e+00 4.997e-02 -7.831e-02 / + CHEB/ -7.102e-01 4.092e-01 6.335e-02 -2.050e-02 / + CHEB/ -3.097e-01 1.248e-01 2.440e-02 -6.170e-03 / + CHEB/ -8.841e-02 -6.352e-05 1.590e-02 -3.836e-03 / + CHEB/ -2.233e-02 -1.233e-02 1.216e-02 -1.770e-03 / + +! Reaction index: Chemkin #68; RMG #7683 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), 2BF_radical_0(2); +C8H11O(14)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.590e-01 1.252e+00 -3.427e-01 -2.601e-02 / + CHEB/ 7.473e+00 1.323e+00 -1.961e-01 -1.747e-04 / + CHEB/ -4.832e-01 4.067e-01 1.619e-01 -5.293e-02 / + CHEB/ -4.871e-01 3.715e-01 3.554e-02 -2.448e-02 / + CHEB/ -2.124e-01 7.810e-02 1.854e-02 1.824e-02 / + CHEB/ -8.028e-02 -1.619e-02 2.467e-02 1.129e-03 / + +! Reaction index: Chemkin #69; RMG #7651 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), 2BF_radical_0(2); +C8H11O(12)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.889e+00 1.220e+00 -6.225e-01 -1.152e-02 / + CHEB/ 2.886e+00 1.450e+00 1.072e-01 -6.274e-02 / + CHEB/ -6.885e-01 5.049e-01 9.738e-02 -2.562e-02 / + CHEB/ -3.352e-01 1.596e-01 3.403e-02 -7.907e-03 / + CHEB/ -1.742e-01 2.874e-02 2.020e-02 -1.726e-03 / + CHEB/ -7.498e-02 -3.701e-03 2.085e-02 1.647e-03 / + +! Reaction index: Chemkin #70; RMG #7539 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); +2BF_radical_2(6)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.952e+00 2.097e+00 -1.169e-01 -2.112e-02 / + CHEB/ 1.106e+01 6.653e-01 -1.806e-02 1.251e-02 / + CHEB/ -4.475e-01 2.439e-01 -4.430e-02 3.492e-02 / + CHEB/ -3.507e-01 1.778e-01 -2.783e-02 8.407e-03 / + CHEB/ -2.213e-01 1.300e-01 -3.942e-03 -1.383e-02 / + CHEB/ -9.011e-02 5.106e-02 4.015e-03 -1.393e-02 / + +! Reaction index: Chemkin #71; RMG #7682 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), 2BF_radical_1(4); +C8H11O(14)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.622e+00 1.581e+00 -2.981e-01 -9.968e-03 / + CHEB/ 3.719e+00 1.041e+00 5.392e-02 -3.535e-02 / + CHEB/ -6.077e-01 3.947e-01 2.919e-02 1.599e-02 / + CHEB/ -4.109e-01 2.443e-01 8.101e-03 -1.174e-03 / + CHEB/ -2.631e-01 1.415e-01 1.325e-02 -4.988e-03 / + CHEB/ -1.286e-01 4.795e-02 1.088e-02 -3.294e-04 / + +! Reaction index: Chemkin #72; RMG #7650 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), 2BF_radical_1(4); +C8H11O(12)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.797e-02 1.428e+00 -5.754e-01 -1.098e-02 / + CHEB/ 4.606e+00 1.956e+00 2.154e-01 -7.157e-02 / + CHEB/ -2.065e-02 2.737e-01 1.624e-01 3.279e-02 / + CHEB/ 2.009e-02 1.051e-01 5.102e-02 6.972e-03 / + CHEB/ -9.283e-02 6.442e-02 2.405e-02 -7.156e-03 / + CHEB/ -1.097e-01 -1.520e-02 4.847e-03 -2.981e-03 / + +! Reaction index: Chemkin #73; RMG #7540 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); +2BF_radical_2(6)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.448e-01 8.857e-01 5.080e-02 -3.463e-02 / + CHEB/ 7.318e+00 4.048e-01 -1.728e-01 6.111e-02 / + CHEB/ -2.931e-01 3.878e-01 -1.302e-01 7.561e-03 / + CHEB/ -2.485e-01 2.585e-01 -5.248e-02 -7.485e-03 / + CHEB/ -1.404e-01 1.481e-01 -1.590e-02 -1.865e-02 / + CHEB/ -6.004e-02 6.877e-02 1.238e-03 -1.503e-02 / + +! Reaction index: Chemkin #74; RMG #7615 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), 2BF_radical_2(6); +C8H11O(10)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.170e+00 2.201e+00 -1.125e-01 -4.660e-02 / + CHEB/ 3.019e+00 4.873e-01 -1.352e-02 5.777e-02 / + CHEB/ -4.823e-01 2.958e-01 -5.464e-02 2.446e-02 / + CHEB/ -2.921e-01 1.471e-01 -4.358e-02 4.985e-03 / + CHEB/ -1.121e-01 7.902e-02 -2.748e-02 -1.695e-02 / + CHEB/ -3.873e-02 4.811e-02 -3.356e-03 -2.009e-02 / + +! Reaction index: Chemkin #75; RMG #7681 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), 2BF_radical_2(6); +C8H11O(14)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.121e+00 9.665e-01 8.212e-02 -7.876e-03 / + CHEB/ 3.278e+00 5.669e-01 -1.856e-01 4.579e-02 / + CHEB/ -4.239e-01 4.844e-01 -1.007e-01 5.985e-05 / + CHEB/ -3.675e-01 3.102e-01 -2.777e-02 -8.745e-03 / + CHEB/ -2.239e-01 1.779e-01 -1.241e-03 -1.497e-02 / + CHEB/ -1.058e-01 7.938e-02 7.064e-03 -1.094e-02 / + +! Reaction index: Chemkin #76; RMG #7649 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), 2BF_radical_2(6); +C8H11O(12)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.893e+00 1.157e+00 -1.665e-01 -6.026e-02 / + CHEB/ 4.127e+00 1.390e+00 -1.231e-01 3.774e-02 / + CHEB/ -2.950e-01 3.376e-01 4.116e-03 1.633e-02 / + CHEB/ -2.344e-01 9.207e-02 -1.221e-02 1.096e-02 / + CHEB/ -1.908e-01 9.869e-02 -1.659e-02 -1.370e-02 / + CHEB/ -1.028e-01 7.072e-02 1.675e-03 -1.546e-02 / + +! Reaction index: Chemkin #77; RMG #7613 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), 2BF_radical_3(8); +C8H11O(10)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.122e+00 6.582e-01 -1.568e-01 -3.897e-02 / + CHEB/ 4.754e+00 1.052e+00 -1.409e-01 6.262e-02 / + CHEB/ -6.120e-02 5.963e-01 -1.046e-01 8.982e-04 / + CHEB/ -1.439e-01 2.526e-01 -2.004e-02 -1.662e-02 / + CHEB/ -8.427e-02 8.503e-02 7.801e-03 -2.088e-02 / + CHEB/ -6.639e-02 3.504e-02 1.088e-02 -1.210e-02 / + +! Reaction index: Chemkin #78; RMG #7680 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), 2BF_radical_3(8); +C8H11O(14)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.473e+00 4.594e-01 -3.920e-02 -2.657e-02 / + CHEB/ 5.117e+00 1.150e+00 -2.534e-01 3.140e-02 / + CHEB/ -4.697e-01 5.295e-01 -5.787e-03 -3.277e-02 / + CHEB/ -3.439e-01 2.910e-01 1.887e-02 -1.944e-02 / + CHEB/ -1.839e-01 1.145e-01 1.857e-02 5.841e-05 / + CHEB/ -9.535e-02 4.578e-02 5.032e-03 4.969e-03 / + +! Reaction index: Chemkin #79; RMG #7648 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), 2BF_radical_3(8); +C8H11O(12)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.852e-01 3.943e-01 -3.459e-01 -8.735e-02 / + CHEB/ 5.371e+00 1.689e+00 -9.758e-02 1.572e-02 / + CHEB/ -1.685e-01 2.593e-01 2.763e-02 2.877e-02 / + CHEB/ -1.195e-01 1.673e-01 -3.838e-03 6.995e-03 / + CHEB/ -1.338e-01 1.426e-01 4.396e-03 -2.427e-03 / + CHEB/ -1.023e-01 5.862e-02 6.264e-03 -3.118e-03 / + +! Reaction index: Chemkin #80; RMG #7609 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(12); +C8H11O(10)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.258e+00 2.329e+00 -3.581e-01 -4.338e-02 / + CHEB/ 2.451e+00 1.113e+00 8.008e-02 -2.072e-02 / + CHEB/ -9.067e-01 3.244e-01 9.757e-02 -3.765e-03 / + CHEB/ -3.316e-01 3.708e-02 3.427e-02 6.844e-03 / + CHEB/ -1.008e-01 -1.615e-02 4.344e-03 3.104e-03 / + CHEB/ -3.774e-02 -7.877e-03 4.852e-03 2.359e-04 / + +! Reaction index: Chemkin #81; RMG #7614 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(14); +C8H11O(10)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.873e+00 1.910e+00 -1.251e-01 -5.057e-02 / + CHEB/ 7.241e+00 1.331e+00 -2.178e-01 3.007e-02 / + CHEB/ -5.106e-01 1.545e-01 1.194e-01 -9.942e-03 / + CHEB/ -4.859e-01 2.721e-01 5.403e-02 -3.481e-02 / + CHEB/ -1.385e-01 7.486e-02 -2.397e-02 1.316e-02 / + CHEB/ -5.295e-02 -1.513e-02 2.971e-02 2.177e-03 / + +! Reaction index: Chemkin #82; RMG #7678 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(12); +C8H11O(14)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.022e+00 1.357e-01 3.857e-02 -1.183e-02 / + CHEB/ 9.504e+00 2.241e+00 -2.421e-01 -5.965e-02 / + CHEB/ 3.702e-01 9.198e-01 -1.127e-01 -2.555e-02 / + CHEB/ -2.802e-01 5.464e-02 -4.129e-02 4.528e-02 / + CHEB/ -2.843e-01 -8.968e-02 3.195e-02 3.723e-02 / + CHEB/ -1.009e-01 1.708e-02 5.979e-02 -5.107e-03 / + +! Reaction index: Chemkin #83; RMG #12311 +! PDep reaction: PDepNetwork #114 +! Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); +H_rad(19)+2BF(1)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.006e+01 4.667e-01 -8.123e-02 3.387e-05 / + CHEB/ 7.048e-01 7.342e-01 -9.946e-02 -9.786e-03 / + CHEB/ -2.859e-01 3.707e-01 -7.005e-03 -1.456e-02 / + CHEB/ -1.834e-01 1.255e-01 2.831e-02 -6.685e-03 / + CHEB/ -1.051e-01 3.535e-02 2.187e-02 3.415e-04 / + CHEB/ -6.577e-02 1.275e-02 1.152e-02 1.512e-03 / + +! Reaction index: Chemkin #84; RMG #7746 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), PB8(20); +PB9(21)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.752e+00 8.651e-01 -8.493e-02 2.974e-02 / + CHEB/ 8.512e+00 1.144e+00 -7.952e-02 9.153e-03 / + CHEB/ -5.942e-01 5.689e-01 -1.699e-02 -1.988e-02 / + CHEB/ -4.237e-01 2.903e-01 1.609e-02 -1.565e-02 / + CHEB/ -2.951e-01 1.593e-01 2.320e-02 -3.955e-03 / + CHEB/ -1.724e-01 7.090e-02 1.484e-02 4.789e-04 / + +! Reaction index: Chemkin #85; RMG #12312 +! PDep reaction: PDepNetwork #114 +! Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); +H_rad(19)+2BF(1)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.688e+00 4.770e-01 -9.466e-03 1.400e-02 / + CHEB/ 9.944e-01 7.377e-01 -3.575e-02 1.446e-02 / + CHEB/ -5.545e-01 4.397e-01 -3.063e-02 -1.242e-02 / + CHEB/ -3.471e-01 2.352e-01 2.926e-03 -1.937e-02 / + CHEB/ -2.037e-01 1.032e-01 2.487e-02 -9.266e-03 / + CHEB/ -9.271e-02 1.728e-02 2.118e-02 3.089e-04 / + +! Reaction index: Chemkin #86; RMG #12370 +! PDep reaction: PDepNetwork #116 +! Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); +H_rad(19)+2BF(1)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.849e+00 5.426e-01 -8.269e-02 1.442e-02 / + CHEB/ 1.148e+00 7.893e-01 -5.661e-02 -8.187e-03 / + CHEB/ -4.616e-01 4.434e-01 1.247e-02 -1.824e-02 / + CHEB/ -2.856e-01 1.826e-01 3.403e-02 -1.172e-02 / + CHEB/ -1.167e-01 2.648e-02 3.132e-02 -3.448e-03 / + CHEB/ -2.131e-02 -3.314e-02 1.701e-02 2.207e-03 / + +! Reaction index: Chemkin #87; RMG #8950 +! PDep reaction: PDepNetwork #41 +! Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); +O2(16)+2BF_radical_0(2)(+M)<=>2BF_peroxyl_0(3)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.199e+01 2.053e-01 -7.089e-02 6.926e-03 / + CHEB/ -3.094e-01 3.689e-01 -1.226e-01 8.955e-03 / + CHEB/ -2.073e-01 2.675e-01 -7.730e-02 -1.520e-03 / + CHEB/ -1.260e-01 1.568e-01 -3.173e-02 -9.530e-03 / + CHEB/ -6.734e-02 7.582e-02 -3.762e-03 -1.092e-02 / + CHEB/ -3.419e-02 3.310e-02 5.549e-03 -7.609e-03 / + +! Reaction index: Chemkin #88; RMG #8958 +! PDep reaction: PDepNetwork #42 +! Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); +O2(16)+2BF_radical_1(4)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.265e+01 3.082e-01 -8.307e-02 1.728e-03 / + CHEB/ -5.800e-01 5.322e-01 -1.326e-01 -2.945e-03 / + CHEB/ -3.189e-01 3.412e-01 -6.148e-02 -1.371e-02 / + CHEB/ -1.621e-01 1.606e-01 -4.362e-03 -1.664e-02 / + CHEB/ -7.266e-02 5.682e-02 1.636e-02 -1.087e-02 / + CHEB/ -3.458e-02 2.032e-02 1.327e-02 -3.830e-03 / + +! Reaction index: Chemkin #89; RMG #8968 +! PDep reaction: PDepNetwork #43 +! Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); +O2(16)+2BF_radical_2(6)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.250e+01 4.389e-01 -7.324e-02 -3.300e-03 / + CHEB/ -7.386e-01 7.410e-01 -1.047e-01 -1.171e-02 / + CHEB/ -4.747e-01 4.386e-01 -2.224e-02 -1.737e-02 / + CHEB/ -2.405e-01 1.686e-01 3.102e-02 -1.272e-02 / + CHEB/ -1.006e-01 3.100e-02 3.559e-02 -2.353e-03 / + CHEB/ -4.337e-02 -3.320e-03 1.841e-02 3.706e-03 / + +! Reaction index: Chemkin #90; RMG #8978 +! PDep reaction: PDepNetwork #44 +! Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); +O2(16)+2BF_radical_3(8)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.143e+01 9.760e-01 -1.183e-01 -2.110e-04 / + CHEB/ -1.419e+00 9.844e-01 2.059e-02 -2.772e-02 / + CHEB/ -4.798e-01 1.308e-01 7.944e-02 6.344e-03 / + CHEB/ -1.118e-01 -6.613e-02 2.152e-02 1.391e-02 / + CHEB/ -4.905e-02 -2.811e-02 -2.615e-03 4.235e-03 / + CHEB/ -3.428e-02 -4.435e-03 -2.567e-03 5.186e-04 / + +! Reaction index: Chemkin #91; RMG #9569 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1326); +C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.795e+00 8.398e-01 -5.408e-02 2.974e-03 / + CHEB/ 1.511e+00 1.151e+00 -1.406e-02 -6.733e-03 / + CHEB/ -5.492e-01 2.601e-01 7.402e-02 -4.952e-03 / + CHEB/ -4.293e-01 -1.573e-01 3.215e-02 8.735e-03 / + CHEB/ -1.027e-01 -1.253e-01 -2.334e-02 5.560e-03 / + CHEB/ 1.353e-02 -1.124e-02 -2.201e-02 -3.278e-03 / + +! Reaction index: Chemkin #92; RMG #9013 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), 2BF_radical_2(6); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.456e+00 -6.707e-01 -1.564e-01 9.507e-03 / + CHEB/ 8.223e+00 8.430e-01 1.554e-01 -3.061e-02 / + CHEB/ -2.507e-01 -7.342e-02 5.004e-02 2.686e-02 / + CHEB/ -1.351e-01 -1.197e-01 -4.226e-02 3.778e-03 / + CHEB/ -1.934e-02 -7.086e-03 -1.993e-02 -1.050e-02 / + CHEB/ 5.795e-03 2.344e-02 6.847e-03 -2.638e-03 / + +! Reaction index: Chemkin #93; RMG #9014 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), 2BF_radical_1(4); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.305e+00 -7.170e-01 -1.498e-01 1.201e-02 / + CHEB/ 7.776e+00 8.914e-01 1.404e-01 -3.299e-02 / + CHEB/ -2.977e-01 -6.346e-02 5.989e-02 2.458e-02 / + CHEB/ -1.560e-01 -1.300e-01 -4.033e-02 6.579e-03 / + CHEB/ -2.405e-02 -1.170e-02 -2.334e-02 -1.019e-02 / + CHEB/ 5.931e-03 2.463e-02 5.689e-03 -3.667e-03 / + +! Reaction index: Chemkin #94; RMG #9015 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), 2BF_radical_3(8); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.182e+00 -1.077e+00 -6.850e-02 5.752e-03 / + CHEB/ 4.550e+00 1.153e+00 4.165e-03 -1.181e-02 / + CHEB/ -3.574e-01 1.580e-01 8.823e-02 -2.725e-03 / + CHEB/ -2.853e-01 -1.858e-01 1.494e-02 1.251e-02 / + CHEB/ -4.853e-02 -9.366e-02 -3.389e-02 2.629e-03 / + CHEB/ 2.033e-02 1.235e-02 -1.697e-02 -5.780e-03 / + +! Reaction index: Chemkin #95; RMG #9016 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), 2BF_radical_0(2); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.018e+00 -6.131e-01 -1.614e-01 5.214e-03 / + CHEB/ 8.606e+00 7.823e-01 1.704e-01 -2.540e-02 / + CHEB/ -2.374e-01 -8.517e-02 3.717e-02 2.841e-02 / + CHEB/ -1.236e-01 -1.071e-01 -4.356e-02 1.128e-04 / + CHEB/ -1.810e-02 -1.305e-03 -1.550e-02 -1.041e-02 / + CHEB/ 3.874e-03 2.191e-02 8.043e-03 -1.281e-03 / + +! Reaction index: Chemkin #96; RMG #9017 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C8H11O(10); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.390e+01 -7.233e-02 -4.477e-02 -1.986e-02 / + CHEB/ 1.409e+01 8.493e-02 5.220e-02 2.278e-02 / + CHEB/ -4.411e-01 1.238e-02 7.826e-03 3.651e-03 / + CHEB/ 4.634e-03 -3.927e-02 -2.319e-02 -9.204e-03 / + CHEB/ -3.150e-02 1.198e-02 6.051e-03 1.370e-03 / + CHEB/ -1.667e-02 5.677e-03 3.707e-03 1.803e-03 / + +! Reaction index: Chemkin #97; RMG #9018 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C8H11O(12); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.138e+01 -7.951e-02 -4.871e-02 -2.114e-02 / + CHEB/ 1.425e+01 9.484e-02 5.760e-02 2.449e-02 / + CHEB/ -4.333e-01 1.029e-02 6.673e-03 3.279e-03 / + CHEB/ -1.897e-02 -4.070e-02 -2.380e-02 -9.241e-03 / + CHEB/ -4.107e-02 1.298e-02 6.390e-03 1.287e-03 / + CHEB/ -1.787e-02 5.371e-03 3.603e-03 1.825e-03 / + +! Reaction index: Chemkin #98; RMG #9019 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C8H11O(14); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.221e+01 -1.363e-01 -8.660e-02 -4.067e-02 / + CHEB/ 1.422e+01 1.297e-01 8.060e-02 3.605e-02 / + CHEB/ -3.873e-01 2.598e-02 1.690e-02 8.342e-03 / + CHEB/ 1.599e-02 -3.570e-02 -2.048e-02 -7.510e-03 / + CHEB/ -3.100e-02 8.141e-03 3.546e-03 1.810e-04 / + CHEB/ -1.718e-02 1.582e-03 1.073e-03 5.385e-04 / + +! Reaction index: Chemkin #99; RMG #9303 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), 2BF(1); +C8H12O(1334)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.045e+00 6.278e-01 -6.181e-02 2.826e-03 / + CHEB/ 9.053e+00 1.041e+00 -8.220e-02 8.245e-05 / + CHEB/ -1.242e+00 5.759e-01 -8.752e-03 -6.018e-03 / + CHEB/ -7.132e-01 1.759e-01 2.464e-02 -3.165e-03 / + CHEB/ -2.881e-01 -7.161e-03 1.293e-02 1.982e-03 / + CHEB/ -7.582e-02 -2.817e-02 -5.615e-03 2.038e-03 / + +! Reaction index: Chemkin #100; RMG #9023 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), C8H12O(1334); C5H5O(1326), C8H12O(1334); +NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.039e+00 -7.977e-01 -1.215e-01 3.686e-03 / + CHEB/ 3.470e+00 1.772e+00 -1.167e-01 -9.787e-03 / + CHEB/ -6.961e-01 6.476e-01 3.648e-02 -1.425e-02 / + CHEB/ -6.082e-01 1.153e-02 4.316e-02 -6.437e-04 / + CHEB/ -2.036e-01 -8.305e-02 1.853e-03 1.082e-03 / + CHEB/ -3.397e-02 -1.208e-02 -4.401e-03 -3.135e-03 / + +! Reaction index: Chemkin #101; RMG #9524 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1334); +C8H12O(1300)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.594e+00 2.387e+00 -6.488e-02 -1.107e-04 / + CHEB/ -1.038e+00 6.714e-01 -9.950e-02 -4.101e-03 / + CHEB/ -5.612e-01 4.283e-01 -3.395e-02 -1.037e-02 / + CHEB/ -3.015e-01 1.828e-01 1.869e-02 -1.062e-02 / + CHEB/ -1.340e-01 3.227e-02 3.321e-02 -4.365e-03 / + CHEB/ -5.156e-02 -1.604e-02 2.042e-02 1.908e-03 / + +! Reaction index: Chemkin #102; RMG #697 +! Library reaction: CurranPentane +! Flux pairs: O2(16), NC3H7O2(178); NC3H7(175), NC3H7O2(178); +O2(16)+NC3H7(175)<=>NC3H7O2(178) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 9.200e+08 0.405 -4.399 / + PLOG/ 0.100000 1.450e+14 -0.984 -1.711 / + PLOG/ 1.000000 2.090e+13 -0.499 -0.938 / + PLOG/ 10.000000 1.150e+20 -2.420 2.451 / + PLOG/ 100.000000 2.070e+16 -1.300 0.803 / + +! Reaction index: Chemkin #103; RMG #9312 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_2(6); +C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.619e+01 3.006e-02 -2.735e-01 1.578e-02 / + CHEB/ 1.710e+01 1.757e+00 7.796e-02 -5.294e-02 / + CHEB/ -5.855e-01 2.323e-01 1.039e-01 3.565e-04 / + CHEB/ -3.137e-01 -1.217e-01 2.404e-02 2.607e-03 / + CHEB/ -8.611e-02 -5.514e-02 7.055e-04 3.798e-03 / + CHEB/ -3.302e-02 1.524e-02 -1.889e-03 5.226e-03 / + +! Reaction index: Chemkin #104; RMG #9313 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_1(4); +C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.603e+01 -3.594e-02 -2.626e-01 1.705e-02 / + CHEB/ 1.668e+01 1.797e+00 5.840e-02 -5.274e-02 / + CHEB/ -6.333e-01 2.534e-01 1.067e-01 -1.171e-03 / + CHEB/ -3.405e-01 -1.221e-01 2.582e-02 2.919e-03 / + CHEB/ -9.357e-02 -5.802e-02 1.042e-03 2.700e-03 / + CHEB/ -3.347e-02 1.474e-02 -1.155e-03 4.987e-03 / + +! Reaction index: Chemkin #105; RMG #9314 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_3(8); +C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.156e+01 -5.614e-01 -1.548e-01 7.254e-03 / + CHEB/ 1.386e+01 1.922e+00 -9.181e-02 -2.144e-02 / + CHEB/ -6.784e-01 5.220e-01 8.036e-02 -1.652e-02 / + CHEB/ -5.120e-01 -7.461e-02 4.660e-02 1.996e-03 / + CHEB/ -1.507e-01 -8.596e-02 1.787e-03 -3.988e-04 / + CHEB/ -2.761e-02 -1.268e-04 1.205e-03 -1.681e-03 / + +! Reaction index: Chemkin #106; RMG #9315 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_0(2); +C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.676e+01 1.160e-01 -2.839e-01 1.308e-02 / + CHEB/ 1.744e+01 1.708e+00 1.008e-01 -5.154e-02 / + CHEB/ -5.736e-01 2.051e-01 1.002e-01 1.671e-03 / + CHEB/ -2.947e-01 -1.222e-01 2.189e-02 2.581e-03 / + CHEB/ -8.058e-02 -5.184e-02 -1.091e-04 5.373e-03 / + CHEB/ -3.349e-02 1.554e-02 -2.944e-03 5.265e-03 / + +! Reaction index: Chemkin #107; RMG #9316 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(10); +C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.690e+01 1.044e+00 -2.537e-01 -5.400e-03 / + CHEB/ 2.266e+01 9.021e-01 1.457e-01 -4.122e-02 / + CHEB/ -7.155e-01 1.128e-01 9.587e-02 1.487e-02 / + CHEB/ -7.955e-02 -1.205e-01 -1.596e-02 1.348e-02 / + CHEB/ -5.471e-02 -2.265e-02 -1.397e-02 3.457e-03 / + CHEB/ -4.201e-02 1.474e-02 -2.064e-03 -4.338e-03 / + +! Reaction index: Chemkin #108; RMG #9317 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(12); +C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.418e+01 9.979e-01 -2.840e-01 -1.261e-02 / + CHEB/ 2.283e+01 9.706e-01 1.850e-01 -3.867e-02 / + CHEB/ -5.725e-01 7.288e-02 7.480e-02 1.570e-02 / + CHEB/ -9.677e-02 -1.053e-01 -7.128e-03 1.372e-02 / + CHEB/ -2.671e-02 -2.945e-02 -1.739e-02 3.334e-03 / + CHEB/ -3.644e-02 1.904e-02 -5.511e-04 -4.176e-03 / + +! Reaction index: Chemkin #109; RMG #9318 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(14); +C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.520e+01 9.750e-01 -2.949e-01 -2.576e-02 / + CHEB/ 2.279e+01 9.482e-01 1.710e-01 -2.856e-02 / + CHEB/ -6.630e-01 1.273e-01 1.049e-01 1.863e-02 / + CHEB/ -6.882e-02 -1.158e-01 -1.235e-02 1.523e-02 / + CHEB/ -5.409e-02 -2.592e-02 -1.581e-02 2.733e-03 / + CHEB/ -4.246e-02 1.082e-02 -4.570e-03 -5.390e-03 / + +! Reaction index: Chemkin #110; RMG #7785 +! PDep reaction: PDepNetwork #39 +! Flux pairs: NC3H7(175), IC3H7(176); +NC3H7(175)(+M)<=>IC3H7(176)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.907e+00 3.604e-01 -6.482e-02 1.534e-03 / + CHEB/ 1.127e+01 6.056e-01 -9.101e-02 -4.778e-03 / + CHEB/ -3.663e-01 3.650e-01 -2.389e-02 -1.232e-02 / + CHEB/ -2.033e-01 1.518e-01 1.581e-02 -9.091e-03 / + CHEB/ -8.308e-02 3.194e-02 2.035e-02 -1.407e-03 / + CHEB/ -2.147e-02 -1.021e-02 9.945e-03 2.773e-03 / + +! Reaction index: Chemkin #111; RMG #9570 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_2(6); +C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.510e+00 1.354e+00 -1.549e-01 7.911e-03 / + CHEB/ 6.868e+00 8.262e-01 1.596e-01 -2.829e-02 / + CHEB/ -1.640e-01 -9.159e-02 4.320e-02 2.754e-02 / + CHEB/ -1.184e-01 -1.151e-01 -4.461e-02 1.651e-03 / + CHEB/ -1.924e-02 1.801e-04 -1.690e-02 -1.072e-02 / + CHEB/ 2.950e-03 2.410e-02 8.602e-03 -1.620e-03 / + +! Reaction index: Chemkin #112; RMG #9571 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_1(4); +C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.376e+00 1.310e+00 -1.491e-01 1.047e-02 / + CHEB/ 6.433e+00 8.740e-01 1.460e-01 -3.100e-02 / + CHEB/ -2.106e-01 -8.412e-02 5.303e-02 2.576e-02 / + CHEB/ -1.389e-01 -1.254e-01 -4.350e-02 4.388e-03 / + CHEB/ -2.358e-02 -3.508e-03 -2.030e-02 -1.070e-02 / + CHEB/ 3.104e-03 2.565e-02 7.820e-03 -2.630e-03 / + +! Reaction index: Chemkin #113; RMG #9572 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_3(8); +C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.103e+00 9.652e-01 -7.458e-02 6.661e-03 / + CHEB/ 3.369e+00 1.148e+00 1.487e-02 -1.407e-02 / + CHEB/ -2.921e-01 1.066e-01 9.162e-02 -5.396e-04 / + CHEB/ -2.584e-01 -1.946e-01 4.635e-03 1.355e-02 / + CHEB/ -4.073e-02 -7.572e-02 -3.705e-02 4.695e-04 / + CHEB/ 1.760e-02 2.248e-02 -1.282e-02 -6.618e-03 / + +! Reaction index: Chemkin #114; RMG #9573 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_0(2); +C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.050e+00 1.409e+00 -1.591e-01 3.670e-03 / + CHEB/ 7.241e+00 7.662e-01 1.731e-01 -2.286e-02 / + CHEB/ -1.515e-01 -1.005e-01 3.056e-02 2.850e-02 / + CHEB/ -1.075e-01 -1.024e-01 -4.496e-02 -1.834e-03 / + CHEB/ -1.854e-02 4.871e-03 -1.256e-02 -1.030e-02 / + CHEB/ 9.717e-04 2.211e-02 9.344e-03 -3.323e-04 / + +! Reaction index: Chemkin #115; RMG #9574 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(10); +C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.575e+01 1.931e+00 -4.303e-02 -1.916e-02 / + CHEB/ 1.263e+01 8.227e-02 5.066e-02 2.221e-02 / + CHEB/ -3.724e-01 1.085e-02 6.883e-03 3.240e-03 / + CHEB/ 1.620e-02 -3.793e-02 -2.248e-02 -9.002e-03 / + CHEB/ -3.242e-02 1.223e-02 6.273e-03 1.532e-03 / + CHEB/ -1.905e-02 5.468e-03 3.606e-03 1.789e-03 / + +! Reaction index: Chemkin #116; RMG #9575 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(12); +C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.324e+01 1.924e+00 -4.685e-02 -2.041e-02 / + CHEB/ 1.279e+01 9.191e-02 5.592e-02 2.390e-02 / + CHEB/ -3.642e-01 8.717e-03 5.713e-03 2.858e-03 / + CHEB/ -7.183e-03 -3.931e-02 -2.308e-02 -9.051e-03 / + CHEB/ -4.203e-02 1.324e-02 6.639e-03 1.468e-03 / + CHEB/ -2.028e-02 5.167e-03 3.505e-03 1.814e-03 / + +! Reaction index: Chemkin #117; RMG #9576 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(14); +C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.406e+01 1.868e+00 -8.408e-02 -3.961e-02 / + CHEB/ 1.276e+01 1.270e-01 7.907e-02 3.552e-02 / + CHEB/ -3.188e-01 2.367e-02 1.549e-02 7.730e-03 / + CHEB/ 2.743e-02 -3.472e-02 -2.000e-02 -7.429e-03 / + CHEB/ -3.188e-02 8.486e-03 3.815e-03 3.470e-04 / + CHEB/ -1.948e-02 1.533e-03 1.065e-03 5.577e-04 / + +! Reaction index: Chemkin #118; RMG #9453 +! PDep reaction: PDepNetwork #47 +! Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); +O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.349e+01 -3.078e-03 -2.142e-03 -1.203e-03 / + CHEB/ 2.205e+01 -2.939e-03 -2.044e-03 -1.146e-03 / + CHEB/ -1.319e+00 -5.168e-05 -3.508e-05 -1.872e-05 / + CHEB/ -2.968e-01 6.173e-04 4.290e-04 2.403e-04 / + CHEB/ -1.356e-01 3.495e-04 2.426e-04 1.355e-04 / + CHEB/ -4.810e-02 -7.020e-05 -4.899e-05 -2.767e-05 / +DUPLICATE + +! Reaction index: Chemkin #119; RMG #9496 +! PDep reaction: PDepNetwork #46 +! Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); +O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.077e+01 8.224e-01 -1.541e-01 2.944e-03 / + CHEB/ -5.747e-01 8.250e-01 -1.852e-02 -3.904e-02 / + CHEB/ -3.211e-01 2.413e-01 6.247e-02 -8.840e-03 / + CHEB/ -1.476e-01 5.633e-02 3.813e-02 6.328e-03 / + CHEB/ -6.646e-02 6.416e-03 1.716e-02 5.822e-03 / + CHEB/ -1.940e-02 -1.316e-02 6.054e-03 3.966e-03 / +DUPLICATE + +! Reaction index: Chemkin #120; RMG #320 +! Library reaction: CurranPentane +! Flux pairs: R1_44(40), C2H5(127); R1_44(40), H_rad(19); +R1_44(40)+R1_44(40)<=>H_rad(19)+C2H5(127) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 4.740e+12 0.105 10.664 / + PLOG/ 0.100000 2.570e+13 -0.096 11.406 / + PLOG/ 1.000000 3.100e+14 -0.362 13.373 / + PLOG/ 10.000000 2.150e+10 0.885 13.533 / + PLOG/ 100.000000 1.032e+02 3.230 11.236 / + +! Reaction index: Chemkin #121; RMG #657 +! Library reaction: CurranPentane +! Flux pairs: IC3H7(176), C2H5(127); H_rad(19), R1_44(40); +H_rad(19)+IC3H7(176)<=>R1_44(40)+C2H5(127) 2.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #122; RMG #4314 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(175), C2H5(127); H_rad(19), R1_44(40); +H_rad(19)+NC3H7(175)<=>R1_44(40)+C2H5(127) 3.700000e+24 -2.920 12.505 + +! Reaction index: Chemkin #123; RMG #8987 +! PDep reaction: PDepNetwork #48 +! Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); +O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.041e+01 1.662e+00 -1.207e-01 -1.467e-02 / + CHEB/ -1.392e+00 3.656e-01 1.222e-01 8.768e-03 / + CHEB/ -2.231e-01 -5.719e-03 5.455e-03 5.320e-03 / + CHEB/ 3.773e-02 -1.785e-02 -6.701e-03 -4.923e-04 / + CHEB/ 1.419e-02 -3.961e-03 -1.883e-03 -1.900e-04 / + CHEB/ -2.089e-02 -1.267e-03 -1.535e-04 1.965e-04 / +DUPLICATE + +! Reaction index: Chemkin #124; RMG #9455 +! PDep reaction: PDepNetwork #47 +! Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); +O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.041e+01 1.660e+00 -1.201e-01 -1.444e-02 / + CHEB/ -1.393e+00 3.679e-01 1.215e-01 8.477e-03 / + CHEB/ -2.230e-01 -5.876e-03 5.541e-03 5.341e-03 / + CHEB/ 3.764e-02 -1.806e-02 -6.659e-03 -4.523e-04 / + CHEB/ 1.398e-02 -4.012e-03 -1.873e-03 -1.755e-04 / + CHEB/ -2.103e-02 -1.273e-03 -1.505e-04 1.935e-04 / +DUPLICATE + +! Reaction index: Chemkin #125; RMG #6212 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), C2H5(127); 2BF(1), C6H7O(1325); +2BF(1)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.935e+01 3.454e-01 -6.120e-02 5.044e-04 / + CHEB/ 2.659e+01 6.063e-01 -9.699e-02 -3.016e-03 / + CHEB/ -6.457e-01 4.043e-01 -4.145e-02 -9.567e-03 / + CHEB/ -3.437e-01 1.900e-01 6.223e-03 -1.074e-02 / + CHEB/ -1.403e-01 4.332e-02 2.485e-02 -5.683e-03 / + CHEB/ -3.746e-02 -1.814e-02 1.935e-02 3.926e-04 / + +! Reaction index: Chemkin #126; RMG #9048 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C6H7O(1325); NC3H7(175), C2H5(127); +NC3H7(175)+C5H5O(1326)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.520e+00 -9.889e-01 -9.385e-02 1.076e-02 / + CHEB/ 5.051e+00 1.108e+00 3.608e-02 -2.168e-02 / + CHEB/ -5.561e-01 7.880e-02 9.532e-02 2.662e-03 / + CHEB/ -3.126e-01 -1.765e-01 -3.241e-03 1.527e-02 / + CHEB/ -7.265e-02 -6.457e-02 -3.645e-02 -9.958e-04 / + CHEB/ 2.426e-03 1.896e-02 -1.042e-02 -6.890e-03 / + +! Reaction index: Chemkin #127; RMG #9346 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), C2H5(127); C8H12O(1334), C6H7O(1325); +C8H12O(1334)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.017e+01 -4.430e-01 -1.900e-01 1.324e-02 / + CHEB/ 1.426e+01 1.898e+00 -6.466e-02 -3.224e-02 / + CHEB/ -8.425e-01 4.283e-01 9.514e-02 -1.449e-02 / + CHEB/ -5.135e-01 -9.510e-02 3.967e-02 3.039e-03 / + CHEB/ -1.580e-01 -7.554e-02 6.461e-04 -1.212e-03 / + CHEB/ -4.057e-02 7.075e-03 1.353e-03 -1.694e-04 / + +! Reaction index: Chemkin #128; RMG #9604 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C2H5(127); C8H12O(1300), C6H7O(1325); +C8H12O(1300)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.107e-01 1.050e+00 -9.828e-02 1.090e-02 / + CHEB/ 3.779e+00 1.097e+00 4.717e-02 -2.309e-02 / + CHEB/ -4.781e-01 3.796e-02 9.394e-02 5.601e-03 / + CHEB/ -2.929e-01 -1.790e-01 -1.235e-02 1.496e-02 / + CHEB/ -6.811e-02 -5.003e-02 -3.683e-02 -3.208e-03 / + CHEB/ 4.067e-04 2.529e-02 -6.290e-03 -7.028e-03 / + +! Reaction index: Chemkin #129; RMG #10046 +! PDep reaction: PDepNetwork #92 +! Flux pairs: C6H7O(1785), C6H7O(1325); +C6H7O(1785)(+M)<=>C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.439e+00 2.023e+00 -6.556e-02 -1.228e-02 / + CHEB/ 1.245e+00 2.823e-01 -3.384e-03 1.050e-02 / + CHEB/ -3.387e-01 1.713e-01 -3.649e-02 -2.417e-03 / + CHEB/ -1.708e-01 1.249e-01 -2.626e-02 -3.134e-03 / + CHEB/ -1.300e-01 8.437e-02 -1.344e-02 -3.259e-03 / + CHEB/ -7.937e-02 4.948e-02 -4.079e-03 -3.118e-03 / + +! Reaction index: Chemkin #130; RMG #700 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), C3H6OOH1-3(195); +NC3H7O2(178)<=>C3H6OOH1-3(195) 3.566000e+06 1.600 21.000 + +! Reaction index: Chemkin #131; RMG #10728 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), 2BF(1); +C8H12O(1732)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.003e+00 2.017e+00 -3.259e-01 2.332e-02 / + CHEB/ -1.877e+00 1.632e+00 8.664e-02 -6.567e-02 / + CHEB/ -1.266e+00 2.242e-01 1.141e-01 -8.113e-04 / + CHEB/ -5.283e-01 -9.856e-02 2.070e-02 7.449e-03 / + CHEB/ -8.025e-02 -2.804e-02 -7.327e-03 1.452e-03 / + CHEB/ 4.544e-02 3.430e-02 3.239e-04 -1.297e-04 / + +! Reaction index: Chemkin #132; RMG #10732 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1326); +C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.413e+00 3.382e-01 -2.976e-01 1.002e-02 / + CHEB/ 4.218e-01 1.701e+00 1.618e-01 -5.892e-02 / + CHEB/ -5.521e-01 6.562e-02 1.121e-01 1.253e-02 / + CHEB/ -3.560e-01 -1.645e-01 -6.778e-04 1.303e-02 / + CHEB/ -8.454e-02 -3.088e-02 -1.513e-02 5.032e-03 / + CHEB/ 3.746e-03 2.800e-02 -2.257e-03 1.779e-04 / + +! Reaction index: Chemkin #133; RMG #10570 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1334); +C8H12O(1732)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.828e+00 2.763e+00 -1.463e-01 1.318e-02 / + CHEB/ -1.439e+00 9.286e-01 -4.897e-02 -3.897e-02 / + CHEB/ -5.866e-01 2.638e-01 8.517e-02 -2.365e-02 / + CHEB/ -2.003e-01 -1.923e-02 5.940e-02 1.084e-02 / + CHEB/ -7.454e-02 -3.322e-02 6.128e-03 1.459e-02 / + CHEB/ -4.836e-02 5.843e-03 -8.785e-03 2.480e-03 / + +! Reaction index: Chemkin #134; RMG #10729 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1300); +C8H12O(1732)(+M)<=>C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.752e+00 2.883e+00 -1.434e-01 1.102e-02 / + CHEB/ 3.250e-01 1.004e+00 -9.430e-03 -4.401e-02 / + CHEB/ -2.032e-01 1.910e-01 1.054e-01 -1.246e-02 / + CHEB/ -2.148e-01 -9.117e-02 4.098e-02 2.183e-02 / + CHEB/ -6.208e-02 -5.524e-02 -1.627e-02 1.292e-02 / + CHEB/ 9.167e-03 7.977e-03 -1.498e-02 -3.552e-03 / + +! Reaction index: Chemkin #135; RMG #6218 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), C8H12O(1331); +2BF(1)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.785e+01 2.230e+00 -2.215e-01 -2.575e-02 / + CHEB/ 3.193e+01 1.104e+00 3.182e-02 2.724e-03 / + CHEB/ -7.408e-01 4.136e-01 1.337e-02 -4.810e-03 / + CHEB/ -3.047e-01 1.022e-01 3.813e-02 -1.159e-02 / + CHEB/ -5.042e-02 -3.478e-02 2.642e-02 -1.514e-03 / + CHEB/ 2.518e-02 -4.979e-02 8.343e-03 5.083e-03 / + +! Reaction index: Chemkin #136; RMG #9054 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), C8H12O(1331); C5H5O(1326), C8H12O(1331); +NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.100e+00 1.264e+00 -2.722e-01 -3.876e-02 / + CHEB/ 9.651e+00 8.853e-01 2.860e-01 1.368e-02 / + CHEB/ -4.587e-01 -7.655e-02 2.307e-02 3.172e-02 / + CHEB/ -1.666e-01 -8.974e-02 -3.672e-02 -2.285e-03 / + CHEB/ -1.689e-03 -1.124e-02 -1.460e-02 -8.497e-03 / + CHEB/ 2.403e-02 1.239e-02 2.593e-03 -2.065e-03 / + +! Reaction index: Chemkin #137; RMG #9352 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), C8H12O(1331); +C8H12O(1334)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.783e+01 2.027e+00 -4.090e-01 -2.306e-02 / + CHEB/ 1.846e+01 1.774e+00 2.291e-01 -2.301e-02 / + CHEB/ -7.724e-01 1.997e-01 8.785e-02 5.009e-03 / + CHEB/ -3.336e-01 -1.018e-01 2.444e-02 3.103e-03 / + CHEB/ -6.723e-02 -5.527e-02 -1.202e-03 6.806e-03 / + CHEB/ -1.531e-02 8.816e-03 -6.694e-03 3.234e-03 / + +! Reaction index: Chemkin #138; RMG #9610 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1331); +C8H12O(1300)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.096e+00 3.291e+00 -2.649e-01 -3.900e-02 / + CHEB/ 8.237e+00 8.666e-01 2.839e-01 1.575e-02 / + CHEB/ -3.652e-01 -9.191e-02 1.648e-02 3.081e-02 / + CHEB/ -1.484e-01 -8.668e-02 -3.762e-02 -3.633e-03 / + CHEB/ -2.383e-03 -5.439e-03 -1.239e-02 -8.469e-03 / + CHEB/ 2.141e-02 1.325e-02 3.740e-03 -1.478e-03 / + +! Reaction index: Chemkin #139; RMG #10430 +! PDep reaction: PDepNetwork #95 +! Flux pairs: C5H5O3(1620), O2(16); C5H5O3(1620), C5H5O(1326); +C5H5O3(1620)(+M)<=>O2(16)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.406e+00 1.947e+00 -3.114e-02 -1.248e-02 / + CHEB/ 4.672e-01 5.853e-02 3.346e-02 1.238e-02 / + CHEB/ -2.073e-01 -5.601e-03 -3.020e-03 -7.877e-04 / + CHEB/ -9.479e-02 -2.462e-03 -1.157e-03 -1.780e-04 / + CHEB/ -6.123e-03 -1.876e-03 -9.973e-04 -3.566e-04 / + CHEB/ 2.477e-02 -4.550e-04 -4.162e-04 -3.244e-04 / + +! Reaction index: Chemkin #140; RMG #10439 +! PDep reaction: PDepNetwork #95 +! Flux pairs: C5H5O3(1620), C5H5O3(1619); +C5H5O3(1620)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.858e+01 3.972e+00 -1.957e-02 -1.075e-02 / + CHEB/ 2.247e+01 -9.606e-03 -6.541e-03 -3.520e-03 / + CHEB/ -1.476e+00 1.483e-03 1.009e-03 5.420e-04 / + CHEB/ -5.346e-01 7.671e-03 5.188e-03 2.753e-03 / + CHEB/ -2.662e-01 7.079e-03 4.775e-03 2.520e-03 / + CHEB/ -5.787e-02 2.224e-03 1.487e-03 7.696e-04 / + +! Reaction index: Chemkin #141; RMG #10441 +! PDep reaction: PDepNetwork #95 +! Flux pairs: C5H5O3(1620), C5H5O3(1621); +C5H5O3(1620)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.105e+01 3.997e+00 -2.385e-03 -1.339e-03 / + CHEB/ 2.316e+01 -3.085e-03 -2.147e-03 -1.206e-03 / + CHEB/ -1.394e+00 -3.280e-04 -2.268e-04 -1.257e-04 / + CHEB/ -2.231e-01 5.381e-04 3.728e-04 2.076e-04 / + CHEB/ -2.166e-01 3.286e-04 2.279e-04 1.271e-04 / + CHEB/ -1.033e-01 -5.404e-05 -3.790e-05 -2.159e-05 / + +! Reaction index: Chemkin #142; RMG #10392 +! PDep reaction: PDepNetwork #89 +! Flux pairs: C5H5O3(1621), C5H5O3(1619); +C5H5O3(1621)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.651e+01 3.977e+00 -1.580e-02 -8.718e-03 / + CHEB/ 2.691e+01 -6.069e-03 -4.158e-03 -2.266e-03 / + CHEB/ -1.481e+00 6.300e-04 4.243e-04 2.231e-04 / + CHEB/ -4.589e-01 5.298e-03 3.599e-03 1.928e-03 / + CHEB/ -3.948e-01 5.256e-03 3.570e-03 1.910e-03 / + CHEB/ -2.374e-01 1.549e-03 1.047e-03 5.547e-04 / + +! Reaction index: Chemkin #143; RMG #7122 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_2(6)<=>hydroperoxyl(17)+C8H10O(1422) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #144; RMG #7129 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 1.173 + +! Reaction index: Chemkin #145; RMG #7185 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_3(8)<=>hydroperoxyl(17)+C8H10O(1422) 4.000000e+10 -0.000 3.266 + +! Reaction index: Chemkin #146; RMG #7514 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1422); +2BF_radical_2(6)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.639e+00 4.148e-01 2.616e-01 -2.297e-02 / + CHEB/ 1.231e+01 4.847e-01 -3.388e-01 7.701e-02 / + CHEB/ -1.446e-01 2.781e-01 -1.266e-01 1.449e-03 / + CHEB/ -2.540e-01 2.535e-01 -4.421e-02 -3.171e-02 / + CHEB/ -1.127e-01 9.276e-02 2.036e-02 -2.961e-02 / + CHEB/ -2.567e-02 1.456e-02 2.998e-02 -1.489e-02 / + +! Reaction index: Chemkin #147; RMG #7547 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1422); +2BF_radical_3(8)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.120e+00 3.236e-01 -7.990e-02 2.098e-03 / + CHEB/ 1.429e+01 5.591e-01 -1.265e-01 -2.125e-03 / + CHEB/ -2.019e-01 3.564e-01 -5.509e-02 -1.284e-02 / + CHEB/ -1.470e-01 1.589e-01 2.900e-03 -1.567e-02 / + CHEB/ -6.502e-02 4.193e-02 2.279e-02 -9.250e-03 / + CHEB/ -2.477e-02 2.997e-03 1.601e-02 -1.297e-03 / + +! Reaction index: Chemkin #148; RMG #7971 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1422); +2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.124e+00 -6.279e-01 -1.797e-01 6.827e-03 / + CHEB/ 1.447e+01 1.088e+00 -2.226e-01 -6.663e-04 / + CHEB/ 2.055e-01 6.454e-01 -1.995e-03 -5.341e-02 / + CHEB/ -2.311e-01 2.982e-01 7.626e-02 -1.428e-02 / + CHEB/ -1.408e-01 4.460e-02 5.383e-02 2.840e-03 / + CHEB/ -4.467e-02 -2.541e-02 5.938e-03 2.961e-03 / + +! Reaction index: Chemkin #149; RMG #8112 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1422); +2BF_radical_1(4)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.136e+01 2.786e-02 -5.947e-02 -3.003e-02 / + CHEB/ 1.572e+01 9.081e-01 -1.456e-01 3.074e-02 / + CHEB/ 4.736e-01 3.928e-01 -8.785e-02 8.447e-04 / + CHEB/ -6.072e-02 2.109e-01 1.076e-02 -3.184e-02 / + CHEB/ -1.366e-01 8.628e-02 5.579e-02 -2.296e-02 / + CHEB/ -8.202e-02 4.899e-03 3.381e-02 -6.107e-04 / + +! Reaction index: Chemkin #150; RMG #8536 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1422); +C8H11O(10)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.429e+00 3.041e-01 4.455e-02 -5.012e-02 / + CHEB/ 8.075e+00 5.877e-01 -2.241e-01 9.284e-02 / + CHEB/ 2.045e-01 4.257e-01 -9.416e-02 -1.743e-02 / + CHEB/ -1.089e-01 2.052e-01 1.663e-03 -3.520e-02 / + CHEB/ -6.111e-02 4.417e-02 3.913e-02 -2.808e-02 / + CHEB/ -3.883e-02 1.280e-04 2.819e-02 -5.870e-03 / + +! Reaction index: Chemkin #151; RMG #8677 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1422); +C8H11O(12)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.045e+00 -2.279e-01 -1.868e-01 -5.804e-02 / + CHEB/ 8.489e+00 1.155e+00 -1.038e-01 3.283e-02 / + CHEB/ 4.771e-01 3.158e-01 -3.222e-02 7.724e-03 / + CHEB/ -9.114e-02 1.801e-01 2.012e-02 -1.575e-02 / + CHEB/ -1.666e-01 6.300e-02 4.414e-02 -1.598e-02 / + CHEB/ -9.026e-02 7.799e-03 1.704e-02 -4.057e-03 / + +! Reaction index: Chemkin #152; RMG #8815 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1422); +C8H11O(14)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.918e+00 -8.621e-01 -8.042e-02 1.195e-02 / + CHEB/ 8.219e+00 1.406e+00 -2.974e-01 -2.928e-02 / + CHEB/ -4.194e-02 7.320e-01 3.092e-02 -4.431e-02 / + CHEB/ -3.653e-01 2.127e-01 8.348e-02 -2.572e-03 / + CHEB/ -1.974e-01 7.122e-03 2.584e-02 1.131e-02 / + CHEB/ -4.498e-02 -1.599e-02 -5.079e-03 4.191e-03 / + +! Reaction index: Chemkin #153; RMG #8972 +! PDep reaction: PDepNetwork #43 +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); +O2(16)+2BF_radical_2(6)(+M)<=>hydroperoxyl(17)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.461e+00 -1.372e+00 -9.192e-02 -4.505e-03 / + CHEB/ 2.512e+00 9.512e-01 -9.516e-02 -1.967e-02 / + CHEB/ -1.934e-03 3.748e-01 3.849e-02 -2.158e-02 / + CHEB/ -1.910e-01 1.289e-02 7.034e-02 -1.885e-03 / + CHEB/ -1.351e-02 -5.386e-02 2.936e-02 1.195e-02 / + CHEB/ 4.317e-02 -9.781e-03 -1.919e-03 8.539e-03 / + +! Reaction index: Chemkin #154; RMG #8981 +! PDep reaction: PDepNetwork #44 +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); +O2(16)+2BF_radical_3(8)(+M)<=>hydroperoxyl(17)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.895e+00 -2.989e-01 -1.447e-01 -3.663e-02 / + CHEB/ 4.106e+00 3.536e-01 1.541e-01 2.430e-02 / + CHEB/ 1.261e-01 -6.212e-02 -1.128e-02 1.184e-02 / + CHEB/ 3.742e-02 -1.438e-02 -1.045e-02 -3.967e-03 / + CHEB/ 2.506e-02 1.691e-02 7.347e-03 8.324e-04 / + CHEB/ 6.604e-03 3.325e-03 3.101e-03 1.906e-03 / + +! Reaction index: Chemkin #155; RMG #27132 +! PDep reaction: PDepNetwork #288 +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1422), 2BF_peroxyl_2(7); +hydroperoxyl(17)+C8H10O(1422)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.095e+00 4.290e-01 -6.592e-02 -4.434e-03 / + CHEB/ 4.591e+00 7.369e-01 -9.770e-02 -1.192e-02 / + CHEB/ -2.799e-01 4.587e-01 -2.644e-02 -1.533e-02 / + CHEB/ -2.076e-01 1.912e-01 2.579e-02 -1.157e-02 / + CHEB/ -9.434e-02 3.818e-02 3.592e-02 -2.803e-03 / + CHEB/ -3.702e-02 -8.982e-03 2.157e-02 3.327e-03 / + +! Reaction index: Chemkin #156; RMG #27142 +! PDep reaction: PDepNetwork #289 +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(1422), 2BF_peroxyl_3(9); +hydroperoxyl(17)+C8H10O(1422)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.100e+00 1.627e+00 -1.712e-01 -3.672e-02 / + CHEB/ 3.896e+00 4.013e-01 1.617e-01 1.580e-02 / + CHEB/ -1.663e-02 -2.837e-02 8.863e-03 1.811e-02 / + CHEB/ -1.530e-02 -1.634e-02 -8.060e-03 -3.772e-04 / + CHEB/ -6.340e-02 1.332e-02 4.716e-03 -1.226e-04 / + CHEB/ -4.441e-02 2.487e-03 2.351e-03 1.335e-03 / + +! Reaction index: Chemkin #157; RMG #10576 +! PDep reaction: PDepNetwork #97 +! Flux pairs: C8H12O(1331), H_rad(19); C8H12O(1331), C8H11O(14); +C8H12O(1331)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.322e+00 2.246e-02 -1.125e-02 3.954e-03 / + CHEB/ 4.938e+00 4.244e-02 -2.093e-02 7.126e-03 / + CHEB/ -2.414e-02 3.640e-02 -1.719e-02 5.316e-03 / + CHEB/ -3.104e-02 2.942e-02 -1.304e-02 3.426e-03 / + CHEB/ -2.520e-02 2.302e-02 -9.489e-03 1.968e-03 / + CHEB/ -1.796e-02 1.747e-02 -6.648e-03 9.614e-04 / + +! Reaction index: Chemkin #158; RMG #10730 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1331); +C8H12O(1732)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.611e+00 2.677e+00 -3.479e-01 -3.143e-02 / + CHEB/ 4.236e+00 1.501e+00 2.864e-01 -1.845e-02 / + CHEB/ 4.809e-02 -1.081e-01 6.690e-02 2.373e-02 / + CHEB/ -1.802e-01 -1.366e-01 -2.470e-02 1.354e-02 / + CHEB/ -7.295e-03 -1.078e-02 -2.157e-02 -1.773e-03 / + CHEB/ 3.049e-02 2.060e-02 -1.587e-03 -6.173e-03 / + +! Reaction index: Chemkin #159; RMG #10731 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C2H5(127); C8H12O(1732), C6H7O(1325); +C8H12O(1732)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.273e+00 4.990e-01 -2.926e-01 3.149e-03 / + CHEB/ 1.361e+00 1.630e+00 1.898e-01 -5.177e-02 / + CHEB/ -3.123e-01 -2.616e-02 9.879e-02 1.748e-02 / + CHEB/ -2.861e-01 -1.654e-01 -1.402e-02 1.331e-02 / + CHEB/ -6.923e-02 -1.808e-02 -1.808e-02 3.718e-03 / + CHEB/ -3.491e-04 2.778e-02 -1.779e-03 -2.153e-03 / + +! Reaction index: Chemkin #160; RMG #10733 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_2(6); +C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.451e+00 7.095e-01 -2.859e-01 -4.095e-03 / + CHEB/ 3.412e+00 1.479e+00 2.208e-01 -4.141e-02 / + CHEB/ 1.118e-01 -1.021e-01 7.708e-02 2.139e-02 / + CHEB/ -1.382e-01 -1.513e-01 -2.846e-02 1.241e-02 / + CHEB/ -2.371e-02 -7.421e-03 -1.968e-02 -5.277e-05 / + CHEB/ 7.527e-03 2.546e-02 2.857e-04 -4.754e-03 / + +! Reaction index: Chemkin #161; RMG #10734 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_1(4); +C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.446e+00 6.800e-01 -2.863e-01 -3.074e-03 / + CHEB/ 3.110e+00 1.506e+00 2.172e-01 -4.276e-02 / + CHEB/ 5.043e-02 -9.623e-02 8.019e-02 2.104e-02 / + CHEB/ -1.580e-01 -1.545e-01 -2.705e-02 1.257e-02 / + CHEB/ -2.834e-02 -8.665e-03 -1.984e-02 4.964e-04 / + CHEB/ 6.920e-03 2.576e-02 -1.483e-04 -4.553e-03 / + +! Reaction index: Chemkin #162; RMG #10735 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_3(8); +C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.580e-01 4.553e-01 -2.906e-01 5.584e-03 / + CHEB/ 1.471e+00 1.667e+00 1.841e-01 -5.351e-02 / + CHEB/ -2.095e-01 -5.302e-03 1.030e-01 1.668e-02 / + CHEB/ -2.346e-01 -1.726e-01 -1.171e-02 1.341e-02 / + CHEB/ -4.531e-02 -2.360e-02 -1.870e-02 4.041e-03 / + CHEB/ 1.098e-02 2.754e-02 -2.791e-03 -1.743e-03 / + +! Reaction index: Chemkin #163; RMG #10736 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_0(2); +C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.830e+00 7.516e-01 -2.846e-01 -5.463e-03 / + CHEB/ 3.629e+00 1.440e+00 2.253e-01 -3.950e-02 / + CHEB/ 1.343e-01 -1.103e-01 7.260e-02 2.190e-02 / + CHEB/ -1.282e-01 -1.474e-01 -3.053e-02 1.212e-02 / + CHEB/ -2.252e-02 -5.610e-03 -1.947e-02 -9.201e-04 / + CHEB/ 6.526e-03 2.511e-02 9.438e-04 -5.004e-03 / + +! Reaction index: Chemkin #164; RMG #10737 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(10); +C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.220e+01 1.315e+00 -2.276e-01 -1.682e-02 / + CHEB/ 7.701e+00 7.770e-01 1.982e-01 -2.499e-02 / + CHEB/ -3.283e-02 -4.235e-02 4.738e-02 3.234e-02 / + CHEB/ 2.072e-02 -1.249e-01 -4.904e-02 9.938e-04 / + CHEB/ -1.698e-02 9.991e-03 -1.121e-02 -9.378e-03 / + CHEB/ -1.308e-02 2.444e-02 1.009e-02 -1.449e-03 / + +! Reaction index: Chemkin #165; RMG #10738 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(12); +C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.595e+00 1.704e+00 -1.457e-01 -4.519e-02 / + CHEB/ 7.089e+00 2.780e-01 1.200e-01 2.449e-02 / + CHEB/ 2.638e-01 -6.579e-03 4.527e-04 3.181e-03 / + CHEB/ -4.366e-03 -2.435e-02 -5.200e-03 8.909e-04 / + CHEB/ -2.440e-02 -9.475e-04 -4.525e-04 1.558e-03 / + CHEB/ -1.646e-02 5.685e-03 -1.179e-04 -1.282e-03 / + +! Reaction index: Chemkin #166; RMG #10739 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(14); +C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.051e+01 1.259e+00 -2.619e-01 -3.379e-02 / + CHEB/ 7.838e+00 8.202e-01 2.225e-01 -1.346e-02 / + CHEB/ 1.680e-02 -3.523e-02 5.289e-02 3.486e-02 / + CHEB/ 3.153e-02 -1.224e-01 -4.698e-02 2.346e-03 / + CHEB/ -1.556e-02 7.856e-03 -1.266e-02 -9.995e-03 / + CHEB/ -1.300e-02 2.149e-02 8.169e-03 -2.390e-03 / + +! Reaction index: Chemkin #167; RMG #9911 +! PDep reaction: PDepNetwork #90 +! Flux pairs: C6H7O(1325), C6H7O(1786); +C6H7O(1325)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.604e+00 3.784e-01 -8.793e-02 3.053e-03 / + CHEB/ 6.966e+00 6.574e-01 -1.369e-01 -2.871e-03 / + CHEB/ -2.476e-01 4.437e-01 -6.359e-02 -1.417e-02 / + CHEB/ -2.003e-01 2.412e-01 -1.039e-02 -1.435e-02 / + CHEB/ -1.143e-01 1.055e-01 1.078e-02 -7.459e-03 / + CHEB/ -5.320e-02 3.355e-02 1.271e-02 -1.303e-03 / + +! Reaction index: Chemkin #168; RMG #10070 +! PDep reaction: PDepNetwork #92 +! Flux pairs: C6H7O(1785), C6H7O(1786); +C6H7O(1785)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.541e+00 3.628e-01 -8.652e-02 3.691e-03 / + CHEB/ 7.967e+00 6.341e-01 -1.366e-01 -9.944e-04 / + CHEB/ -1.366e-01 4.348e-01 -6.699e-02 -1.219e-02 / + CHEB/ -1.484e-01 2.418e-01 -1.424e-02 -1.342e-02 / + CHEB/ -1.446e-01 1.091e-01 8.680e-03 -7.612e-03 / + CHEB/ -9.859e-02 3.665e-02 1.222e-02 -1.823e-03 / + +! Reaction index: Chemkin #169; RMG #11382 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), 2BF(1); +C8H12O(1825)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.407e+00 9.531e-01 -4.074e-01 -1.292e-02 / + CHEB/ 1.269e+01 2.196e+00 -1.501e-01 -3.609e-02 / + CHEB/ -1.253e+00 1.511e-01 2.926e-01 -2.864e-02 / + CHEB/ -6.929e-01 7.257e-03 -1.056e-02 1.585e-02 / + CHEB/ -1.638e-01 -9.137e-05 -7.156e-03 4.956e-03 / + CHEB/ -2.517e-02 6.440e-02 2.300e-02 -1.049e-02 / + +! Reaction index: Chemkin #170; RMG #10128 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), C8H12O(1825); C5H5O(1326), C8H12O(1825); +NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.815e+00 -3.295e-01 -4.904e-01 -2.769e-02 / + CHEB/ 8.482e+00 2.093e+00 2.449e-01 -5.264e-02 / + CHEB/ -6.387e-01 1.497e-01 1.002e-01 1.987e-02 / + CHEB/ -4.791e-01 -1.315e-01 1.713e-02 2.900e-03 / + CHEB/ -2.324e-01 -1.698e-02 1.400e-02 7.221e-03 / + CHEB/ -9.139e-02 3.182e-02 6.008e-03 8.357e-03 / + +! Reaction index: Chemkin #171; RMG #11381 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), C8H12O(1334); +C8H12O(1825)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.884e+00 1.837e+00 -4.006e-01 1.554e-02 / + CHEB/ 1.329e+01 1.425e+00 2.218e-02 -8.449e-02 / + CHEB/ -8.724e-01 3.314e-01 1.249e-01 -1.068e-02 / + CHEB/ -3.386e-01 2.059e-02 6.768e-02 1.306e-02 / + CHEB/ -1.986e-01 2.099e-02 1.813e-02 8.589e-03 / + CHEB/ -1.349e-01 3.545e-02 3.369e-03 2.134e-03 / + +! Reaction index: Chemkin #172; RMG #10158 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1825); +C8H12O(1300)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.829e+00 2.233e+00 -3.412e-01 -2.914e-02 / + CHEB/ 6.057e+00 1.412e+00 9.077e-02 -3.625e-02 / + CHEB/ -5.701e-01 2.731e-01 9.679e-02 1.587e-04 / + CHEB/ -4.071e-01 -5.613e-02 5.639e-02 9.519e-03 / + CHEB/ -2.262e-01 -3.801e-02 1.487e-02 1.412e-02 / + CHEB/ -9.248e-02 1.100e-02 -5.198e-03 6.566e-03 / + +! Reaction index: Chemkin #173; RMG #10571 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1825); +C8H12O(1732)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.280e+00 3.450e+00 -2.363e-01 -3.981e-02 / + CHEB/ -1.090e+00 4.504e-01 1.428e-01 -1.644e-02 / + CHEB/ -2.606e-01 1.103e-02 3.534e-02 2.456e-02 / + CHEB/ -1.170e-01 -4.198e-03 3.040e-03 7.184e-03 / + CHEB/ -1.136e-01 2.772e-02 9.652e-03 1.605e-04 / + CHEB/ -8.195e-02 1.522e-02 8.399e-03 2.211e-03 / + +! Reaction index: Chemkin #174; RMG #11099 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 4.0 +2BF_radical_2(6)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 4.210600e+14 -0.550 0.000 + +! Reaction index: Chemkin #175; RMG #11100 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+2BF_radical_2(6)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #176; RMG #11105 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #177; RMG #11106 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #178; RMG #11115 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #179; RMG #11116 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(1422)+2BF(1) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #180; RMG #11121 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O(10)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #181; RMG #11122 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(10)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #182; RMG #11127 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O(12)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #183; RMG #11128 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(12)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #184; RMG #11133 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O(14)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #185; RMG #11134 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(14)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #186; RMG #661 +! Library reaction: CurranPentane +! Flux pairs: NC3H7(175), C3H6(177); O2(16), hydroperoxyl(17); +O2(16)+NC3H7(175)<=>hydroperoxyl(17)+C3H6(177) 3.000000e-19 0.000 3.000 + +! Reaction index: Chemkin #187; RMG #742 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), hydroperoxyl(17); NC3H7O2(178), C3H6(177); +NC3H7O2(178)<=>hydroperoxyl(17)+C3H6(177) 6.240000e+08 1.250 29.600 + +! Reaction index: Chemkin #188; RMG #758 +! Library reaction: CurranPentane +! Flux pairs: C3H6(177), IC3H7(176); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+C3H6(177)<=>O2(16)+IC3H7(176) 1.000e+00 0.000 0.000 + PLOG/ 0.013000 1.020e+07 1.160 10.273 / + PLOG/ 0.986900 1.310e+20 -2.580 19.078 / + PLOG/ 9.870000 4.140e+28 -4.920 26.212 / + PLOG/ 98.690000 8.870e+22 -3.090 26.586 / + +! Reaction index: Chemkin #189; RMG #761 +! Library reaction: CurranPentane +H_rad(19)+C3H6(177)<=>NC3H7(175) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 7.990e+81 -23.161 22.239 / + PLOG/ 0.040000 4.240e+68 -18.427 19.665 / + PLOG/ 1.000000 1.040e+49 -11.500 15.359 / + PLOG/ 10.000000 6.200e+41 -8.892 14.637 / +DUPLICATE +! Reaction index: Chemkin #190; RMG #761 +! Library reaction: CurranPentane +H_rad(19)+C3H6(177)<=>NC3H7(175) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.850e+26 -5.830 3.866 / + PLOG/ 0.040000 2.820e+30 -6.490 5.471 / + PLOG/ 1.000000 3.780e+28 -5.570 5.625 / + PLOG/ 10.000000 1.460e+25 -4.280 5.248 / + PLOG/ 100.000000 7.240e+26 -4.210 6.825 / + PLOG/ 100.000000 4.220e+27 -4.390 9.346 / +DUPLICATE + + +! Reaction index: Chemkin #191; RMG #763 +! Library reaction: CurranPentane +H_rad(19)+C3H6(177)<=>IC3H7(176) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.350e+44 -10.680 8.196 / + PLOG/ 0.040000 2.110e+57 -14.230 15.147 / + PLOG/ 1.000000 3.260e+61 -14.940 20.161 / + PLOG/ 10.000000 5.300e+56 -13.120 20.667 / + PLOG/ 100.000000 1.110e+50 -10.800 20.202 / +DUPLICATE +! Reaction index: Chemkin #192; RMG #763 +! Library reaction: CurranPentane +H_rad(19)+C3H6(177)<=>IC3H7(176) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 2.170e+130 -32.580 136.140 / + PLOG/ 0.040000 2.250e+29 -5.840 4.242 / + PLOG/ 1.000000 1.060e+30 -5.630 5.613 / + PLOG/ 10.000000 6.110e+26 -4.440 5.182 / + PLOG/ 100.000000 2.730e+23 -3.260 4.597 / +DUPLICATE + + +! Reaction index: Chemkin #193; RMG #7207 +! Template reaction: Disproportionation +! Flux pairs: NC3H7(175), C3H6(177); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+2BF_radical_3(8)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.100 + +! Reaction index: Chemkin #194; RMG #7483 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), C3H6(177); 2BF_radical_1(4), C5H5O(1326); +2BF_radical_1(4)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.128e+00 6.409e-01 -1.495e-01 1.315e-02 / + CHEB/ 5.794e+00 8.100e-01 -8.946e-02 -3.303e-02 / + CHEB/ -3.024e-01 2.898e-01 5.877e-02 -3.417e-02 / + CHEB/ -1.801e-01 8.942e-02 5.230e-02 -3.863e-03 / + CHEB/ -1.030e-01 3.778e-02 2.128e-02 6.488e-03 / + CHEB/ -4.543e-02 5.358e-03 1.068e-02 4.794e-03 / + +! Reaction index: Chemkin #195; RMG #7619 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C3H6(177); C8H11O(10), C5H5O(1326); +C8H11O(10)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.952e-01 2.563e-01 -6.022e-01 -4.195e-02 / + CHEB/ 6.787e+00 1.212e+00 3.476e-01 -1.848e-02 / + CHEB/ 6.777e-02 2.507e-01 9.680e-02 6.614e-03 / + CHEB/ -9.173e-02 9.278e-02 1.246e-02 -1.410e-02 / + CHEB/ -5.177e-02 1.341e-02 1.474e-02 2.434e-03 / + CHEB/ -4.059e-02 -1.461e-02 1.437e-02 1.307e-02 / + +! Reaction index: Chemkin #196; RMG #7947 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C3H6(177); 2BF_radical_0(2), C5H5O(1326); +2BF_radical_0(2)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.287e+00 1.394e-01 -4.353e-01 1.071e-02 / + CHEB/ 1.137e+01 1.042e+00 1.406e-01 -6.339e-02 / + CHEB/ -2.440e-01 3.100e-01 5.243e-02 3.762e-04 / + CHEB/ -1.912e-01 1.695e-01 2.503e-02 -9.810e-03 / + CHEB/ -8.391e-02 6.571e-02 3.475e-02 -3.352e-03 / + CHEB/ -3.504e-02 -6.560e-03 2.160e-02 5.241e-03 / + +! Reaction index: Chemkin #197; RMG #8251 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), C3H6(177); 2BF_radical_2(6), C5H5O(1326); +2BF_radical_2(6)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.890e+00 2.263e-01 -1.076e-01 -1.991e-02 / + CHEB/ 1.218e+01 7.736e-01 -2.181e-02 1.645e-02 / + CHEB/ -2.028e-01 2.624e-01 -6.135e-02 2.555e-02 / + CHEB/ -1.989e-01 1.693e-01 -2.857e-02 -4.701e-03 / + CHEB/ -1.010e-01 1.133e-01 9.466e-03 -2.049e-02 / + CHEB/ -3.937e-02 3.430e-02 1.748e-02 -1.477e-02 / + +! Reaction index: Chemkin #198; RMG #15446 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C3H6(177), 2BF_radical_3(8); C5H5O(1326), 2BF_radical_3(8); +C3H6(177)+C5H5O(1326)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.848e+00 -1.246e+00 -1.867e-01 -1.467e-02 / + CHEB/ 1.172e+01 1.470e+00 -1.497e-01 8.274e-03 / + CHEB/ 2.431e-01 5.433e-01 -9.288e-02 -6.519e-03 / + CHEB/ 2.104e-02 2.095e-01 4.460e-03 -2.504e-02 / + CHEB/ -3.108e-02 8.550e-02 3.781e-02 -1.561e-02 / + CHEB/ -5.956e-02 3.008e-02 2.008e-02 -4.134e-03 / + +! Reaction index: Chemkin #199; RMG #8654 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C3H6(177); C8H11O(12), C5H5O(1326); +C8H11O(12)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.452e-01 -2.346e-01 -5.602e-01 -2.670e-02 / + CHEB/ 5.888e+00 1.926e+00 2.789e-01 -5.696e-02 / + CHEB/ 3.458e-01 9.594e-02 1.532e-01 4.361e-02 / + CHEB/ 1.863e-01 3.672e-02 3.111e-02 3.992e-03 / + CHEB/ -3.030e-02 6.599e-02 1.384e-02 -8.585e-03 / + CHEB/ -1.075e-01 1.126e-03 1.766e-03 -3.314e-04 / + +! Reaction index: Chemkin #200; RMG #8792 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), C5H5O(1326); +C8H11O(14)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.483e+00 -2.194e-01 -2.920e-01 -1.598e-02 / + CHEB/ 4.844e+00 1.218e+00 6.424e-02 -3.139e-02 / + CHEB/ -4.066e-01 4.175e-01 2.961e-02 1.323e-02 / + CHEB/ -2.870e-01 2.215e-01 1.586e-02 -6.878e-03 / + CHEB/ -1.525e-01 1.097e-01 2.376e-02 -4.878e-03 / + CHEB/ -7.276e-02 1.811e-02 1.664e-02 2.427e-03 / + +! Reaction index: Chemkin #201; RMG #11384 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), C8H12O(1331); +C8H12O(1825)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.880e+01 2.053e+00 -5.591e-01 -5.279e-02 / + CHEB/ 1.863e+01 2.019e+00 4.110e-01 -4.032e-02 / + CHEB/ -3.151e-01 -7.933e-02 1.014e-01 4.293e-02 / + CHEB/ -3.415e-01 -1.353e-01 -1.297e-02 1.863e-02 / + CHEB/ -1.510e-01 1.482e-02 -8.263e-03 2.210e-03 / + CHEB/ -6.420e-02 3.409e-02 4.282e-03 -2.207e-03 / + +! Reaction index: Chemkin #202; RMG #11385 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), C2H5(127); C8H12O(1825), C6H7O(1325); +C8H12O(1825)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.270e+01 -2.424e-01 -5.024e-01 -5.244e-03 / + CHEB/ 1.583e+01 2.169e+00 2.688e-01 -9.295e-02 / + CHEB/ -6.367e-01 4.065e-02 1.486e-01 3.654e-02 / + CHEB/ -4.392e-01 -1.625e-01 -2.816e-03 1.664e-02 / + CHEB/ -2.021e-01 1.307e-02 -1.315e-03 5.535e-03 / + CHEB/ -9.275e-02 4.587e-02 7.152e-03 2.158e-03 / + +! Reaction index: Chemkin #203; RMG #11387 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_2(6); +C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.760e+01 5.482e-02 -4.921e-01 -2.165e-02 / + CHEB/ 1.779e+01 2.027e+00 3.345e-01 -6.814e-02 / + CHEB/ -2.492e-01 -7.299e-02 1.178e-01 4.194e-02 / + CHEB/ -3.017e-01 -1.515e-01 -1.764e-02 1.711e-02 / + CHEB/ -1.659e-01 1.844e-02 -6.089e-03 3.713e-03 / + CHEB/ -8.684e-02 3.964e-02 6.519e-03 -5.898e-04 / + +! Reaction index: Chemkin #204; RMG #11388 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_1(4); +C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.757e+01 1.264e-02 -4.926e-01 -1.933e-02 / + CHEB/ 1.749e+01 2.059e+00 3.270e-01 -7.142e-02 / + CHEB/ -3.103e-01 -6.260e-02 1.225e-01 4.153e-02 / + CHEB/ -3.217e-01 -1.547e-01 -1.586e-02 1.725e-02 / + CHEB/ -1.703e-01 1.758e-02 -5.907e-03 4.135e-03 / + CHEB/ -8.768e-02 4.034e-02 6.320e-03 -2.953e-04 / + +! Reaction index: Chemkin #205; RMG #11389 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_3(8); +C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.451e+01 -2.985e-01 -4.965e-01 1.063e-04 / + CHEB/ 1.592e+01 2.205e+00 2.550e-01 -9.686e-02 / + CHEB/ -5.517e-01 7.853e-02 1.589e-01 3.556e-02 / + CHEB/ -4.029e-01 -1.679e-01 -1.296e-03 1.709e-02 / + CHEB/ -1.828e-01 7.634e-03 -7.999e-04 5.363e-03 / + CHEB/ -8.366e-02 4.516e-02 6.432e-03 2.846e-03 / + +! Reaction index: Chemkin #206; RMG #11390 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_0(2); +C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.800e+01 1.157e-01 -4.902e-01 -2.471e-02 / + CHEB/ 1.799e+01 1.981e+00 3.443e-01 -6.350e-02 / + CHEB/ -2.280e-01 -8.682e-02 1.112e-01 4.258e-02 / + CHEB/ -2.916e-01 -1.479e-01 -2.036e-02 1.682e-02 / + CHEB/ -1.650e-01 1.954e-02 -6.378e-03 3.020e-03 / + CHEB/ -8.737e-02 3.858e-02 6.782e-03 -9.913e-04 / + +! Reaction index: Chemkin #207; RMG #11391 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(10); +C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.675e+01 9.380e-01 -4.033e-01 -5.970e-02 / + CHEB/ 2.211e+01 1.111e+00 3.370e-01 -6.812e-03 / + CHEB/ -3.909e-01 -3.465e-02 6.108e-02 4.408e-02 / + CHEB/ -1.300e-01 -1.260e-01 -4.567e-02 4.642e-03 / + CHEB/ -1.587e-01 3.032e-02 -6.274e-04 -5.192e-03 / + CHEB/ -1.007e-01 3.049e-02 1.313e-02 4.996e-04 / + +! Reaction index: Chemkin #208; RMG #11392 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(12); +C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.817e+01 1.539e+00 -2.342e-01 -7.107e-02 / + CHEB/ 2.027e+01 3.523e-01 1.616e-01 2.448e-02 / + CHEB/ -4.697e-01 1.744e-02 2.765e-02 2.110e-02 / + CHEB/ -1.844e-01 -1.167e-03 9.876e-04 5.113e-03 / + CHEB/ -1.399e-01 2.149e-02 6.297e-03 9.519e-04 / + CHEB/ -8.947e-02 1.090e-02 4.174e-03 1.471e-03 / + +! Reaction index: Chemkin #209; RMG #11393 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(14); +C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.506e+01 8.772e-01 -4.392e-01 -7.674e-02 / + CHEB/ 2.225e+01 1.155e+00 3.609e-01 3.865e-03 / + CHEB/ -3.407e-01 -2.678e-02 6.709e-02 4.676e-02 / + CHEB/ -1.190e-01 -1.227e-01 -4.309e-02 6.164e-03 / + CHEB/ -1.574e-01 2.822e-02 -2.030e-03 -5.760e-03 / + CHEB/ -1.007e-01 2.733e-02 1.109e-02 -4.514e-04 / + +! Reaction index: Chemkin #210; RMG #11526 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C3H6(177); NC3H7(175), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+2BF_radical_2(6)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #211; RMG #11527 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+2BF_radical_2(6)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #212; RMG #11528 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+2BF_radical_1(4)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #213; RMG #11529 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+2BF_radical_1(4)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #214; RMG #11530 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+2BF_radical_3(8)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #215; RMG #11531 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+2BF_radical_0(2)<=>C3H6(177)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #216; RMG #11532 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+2BF_radical_0(2)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #217; RMG #11533 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C8H11O(10)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #218; RMG #11534 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C8H11O(10)<=>C3H6(177)+2BF(1) 2.451708e+27 -4.376 1.453 + +! Reaction index: Chemkin #219; RMG #11535 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C8H11O(12)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #220; RMG #11536 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C8H11O(12)<=>C3H6(177)+2BF(1) 2.451708e+27 -4.376 1.441 + +! Reaction index: Chemkin #221; RMG #11537 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C8H11O(14)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #222; RMG #11538 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C8H11O(14)<=>C3H6(177)+2BF(1) 2.451708e+27 -4.376 1.483 + +! Reaction index: Chemkin #223; RMG #315 +! Library reaction: CurranPentane +! Flux pairs: H_rad(19), C2H5(127); C2H4(103), C2H5(127); +H_rad(19)+C2H4(103)(+M)<=>C2H5(127)(+M) 9.569e+08 1.463 1.355 +H2O(27)/6.00/ H2(23)/2.00/ CO(108)/1.50/ P1_44(41)/2.00/ + LOW/ 1.419e+39 -6.642 5.769 / + TROE/ -5.690e-01 299 -9.15e+03 152 / + +! Reaction index: Chemkin #224; RMG #336 +! Library reaction: CurranPentane +! Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); +O2(16)+C2H5(127)<=>hydroperoxyl(17)+C2H4(103) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 2.094e+09 0.490 -0.391 / + PLOG/ 1.000000 1.843e+07 1.130 -0.721 / + PLOG/ 10.000000 7.561e+14 -1.010 4.749 / + +! Reaction index: Chemkin #225; RMG #337 +! Library reaction: CurranPentane +! Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); +O2(16)+C2H5(127)<=>hydroperoxyl(17)+C2H4(103) 6.609000e+00 3.510 14.160 + +! Reaction index: Chemkin #226; RMG #762 +! Library reaction: CurranPentane +H_rad(19)+C3H6(177)<=>R1_44(40)+C2H4(103) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.540e+09 1.350 2.542 / + PLOG/ 0.040000 7.880e+10 0.870 3.600 / + PLOG/ 1.000000 2.670e+12 0.470 5.431 / + PLOG/ 10.000000 9.250e+22 -2.600 12.898 / + PLOG/ 100.000000 1.320e+23 -2.420 16.500 / +DUPLICATE +! Reaction index: Chemkin #227; RMG #762 +! Library reaction: CurranPentane +H_rad(19)+C3H6(177)<=>R1_44(40)+C2H4(103) 1.000e+00 0.000 0.000 + PLOG/ 10.000000 1.240e+05 2.520 3.679 / + PLOG/ 100.000000 2.510e+03 2.910 3.981 / +DUPLICATE + + +! Reaction index: Chemkin #228; RMG #764 +! Library reaction: CurranPentane +R1_44(40)+C2H4(103)<=>NC3H7(175) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 8.670e+48 -12.540 18.206 / + PLOG/ 0.040000 1.060e+49 -12.040 20.001 / + PLOG/ 1.000000 7.670e+47 -11.170 22.366 / + PLOG/ 10.000000 1.810e+45 -10.030 23.769 / + PLOG/ 100.000000 2.040e+40 -8.250 24.214 / +DUPLICATE +! Reaction index: Chemkin #229; RMG #764 +! Library reaction: CurranPentane +R1_44(40)+C2H4(103)<=>NC3H7(175) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.120e+43 -11.300 13.080 / + PLOG/ 0.040000 7.280e+39 -9.880 13.164 / + PLOG/ 1.000000 2.600e+33 -7.460 12.416 / + PLOG/ 10.000000 3.850e+27 -5.380 11.455 / + PLOG/ 100.000000 1.660e+21 -3.170 10.241 / +DUPLICATE + + +! Reaction index: Chemkin #230; RMG #7451 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1325); +2BF_radical_0(2)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.520e-01 5.701e-01 -1.801e-01 3.140e-02 / + CHEB/ 9.774e+00 5.545e-01 -6.581e-02 -3.454e-02 / + CHEB/ -2.540e-01 3.273e-01 1.839e-04 -3.141e-02 / + CHEB/ -2.032e-01 1.724e-01 2.143e-02 -1.764e-02 / + CHEB/ -9.979e-02 5.468e-02 2.900e-02 -5.720e-03 / + CHEB/ -3.733e-02 5.526e-04 2.168e-02 1.904e-03 / + +! Reaction index: Chemkin #231; RMG #8086 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), C2H4(103); 2BF_radical_1(4), C6H7O(1325); +2BF_radical_1(4)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.565e+00 3.550e-01 -5.309e-01 -1.150e-02 / + CHEB/ 1.437e+01 9.967e-01 1.861e-01 -8.829e-02 / + CHEB/ 4.622e-01 2.438e-01 1.098e-01 9.362e-03 / + CHEB/ -4.221e-02 1.448e-01 4.671e-02 3.789e-03 / + CHEB/ -1.400e-01 5.435e-02 3.363e-02 7.331e-03 / + CHEB/ -8.938e-02 -1.186e-02 1.464e-02 1.116e-02 / + +! Reaction index: Chemkin #232; RMG #8226 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), C2H4(103); 2BF_radical_2(6), C6H7O(1325); +2BF_radical_2(6)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.879e+00 -3.326e-01 -2.556e-01 1.317e-02 / + CHEB/ 1.367e+01 9.740e-01 -4.570e-02 -9.020e-03 / + CHEB/ 3.658e-01 4.793e-01 -4.578e-02 -3.292e-02 / + CHEB/ -1.540e-01 2.572e-01 1.744e-02 -1.749e-02 / + CHEB/ -1.505e-01 8.557e-02 3.444e-02 -1.148e-02 / + CHEB/ -7.045e-02 9.230e-04 2.733e-02 -4.274e-03 / + +! Reaction index: Chemkin #233; RMG #8389 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), C2H4(103); 2BF_radical_3(8), C6H7O(1325); +2BF_radical_3(8)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.580e+01 -1.702e+00 -3.494e-01 1.250e-02 / + CHEB/ 1.980e+01 1.699e+00 -1.835e-01 -2.727e-02 / + CHEB/ 5.180e-01 7.521e-01 -2.850e-02 -5.483e-02 / + CHEB/ -2.575e-03 2.491e-01 6.647e-02 -2.304e-02 / + CHEB/ -8.434e-02 3.491e-02 4.831e-02 -1.747e-03 / + CHEB/ -9.328e-02 -2.506e-03 1.672e-02 2.848e-03 / + +! Reaction index: Chemkin #234; RMG #8487 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C2H4(103); C8H11O(10), C6H7O(1325); +C8H11O(10)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.262e+00 5.407e-01 -4.650e-01 -2.288e-02 / + CHEB/ 5.322e+00 7.342e-01 1.503e-01 -3.505e-02 / + CHEB/ 4.754e-02 3.014e-01 7.717e-02 -1.439e-02 / + CHEB/ -1.215e-01 1.305e-01 3.686e-02 -6.660e-03 / + CHEB/ -7.981e-02 1.341e-02 1.871e-02 3.295e-03 / + CHEB/ -5.300e-02 -1.301e-02 1.054e-02 6.522e-03 / + +! Reaction index: Chemkin #235; RMG #8627 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C2H4(103); C8H11O(12), C6H7O(1325); +C8H11O(12)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.242e+00 -9.602e-02 -6.248e-01 -4.202e-02 / + CHEB/ 6.100e+00 1.337e+00 2.084e-01 -6.189e-02 / + CHEB/ 2.607e-01 2.252e-01 1.174e-01 -3.823e-04 / + CHEB/ -7.339e-02 1.071e-01 3.111e-02 1.651e-05 / + CHEB/ -1.769e-01 4.730e-02 2.302e-02 2.400e-03 / + CHEB/ -1.190e-01 1.804e-04 1.833e-02 7.714e-03 / + +! Reaction index: Chemkin #236; RMG #8765 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C2H4(103); C8H11O(14), C6H7O(1325); +C8H11O(14)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.000e+00 -3.152e-01 -4.436e-01 -1.679e-02 / + CHEB/ 9.641e+00 1.274e+00 -3.018e-03 -4.176e-02 / + CHEB/ 5.394e-02 5.406e-01 1.472e-01 -4.078e-02 / + CHEB/ -2.066e-01 2.156e-01 7.031e-02 1.959e-03 / + CHEB/ -1.682e-01 1.527e-02 3.069e-02 1.130e-02 / + CHEB/ -8.915e-02 -3.515e-02 8.863e-03 9.001e-03 / + +! Reaction index: Chemkin #237; RMG #11666 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C2H4(103); C2H5(127), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+2BF_radical_2(6)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 + +! Reaction index: Chemkin #238; RMG #11667 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+2BF_radical_1(4)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 + +! Reaction index: Chemkin #239; RMG #11668 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+2BF_radical_3(8)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.216 + +! Reaction index: Chemkin #240; RMG #11669 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+2BF_radical_0(2)<=>C2H4(103)+2BF(1) 6.870000e+13 -0.350 0.000 + +! Reaction index: Chemkin #241; RMG #11670 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C8H11O(10)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 + +! Reaction index: Chemkin #242; RMG #11671 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C8H11O(12)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 + +! Reaction index: Chemkin #243; RMG #11672 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C8H11O(14)<=>C2H4(103)+2BF(1) 1.003380e+09 1.277 0.000 + +! Reaction index: Chemkin #244; RMG #12139 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), 2BF(1); +C8H12O(1354)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.085e+00 1.947e+00 -2.229e-01 5.089e-02 / + CHEB/ 6.696e+00 1.384e+00 -2.464e-01 -1.315e-01 / + CHEB/ -1.282e+00 3.368e-01 2.571e-01 -2.474e-02 / + CHEB/ -6.207e-01 -8.754e-03 4.711e-02 6.300e-02 / + CHEB/ -7.796e-02 -6.639e-02 -1.804e-02 -8.432e-03 / + CHEB/ 3.360e-02 5.689e-02 6.265e-04 -1.327e-02 / + +! Reaction index: Chemkin #245; RMG #12144 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1326); +C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.877e+00 2.222e-01 -2.874e-01 5.439e-02 / + CHEB/ 9.148e+00 1.590e+00 -5.233e-03 -1.719e-01 / + CHEB/ -7.626e-01 2.463e-01 2.394e-01 5.816e-02 / + CHEB/ -4.889e-01 -1.882e-01 -2.095e-04 3.606e-02 / + CHEB/ -1.319e-01 -2.881e-02 -2.816e-02 -1.360e-02 / + CHEB/ -1.130e-02 5.578e-02 1.331e-02 4.077e-03 / + +! Reaction index: Chemkin #246; RMG #12140 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C8H12O(1334); +C8H12O(1354)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.679e+00 2.229e+00 -3.730e-01 -2.374e-02 / + CHEB/ 7.682e+00 1.362e+00 9.584e-02 -4.799e-02 / + CHEB/ -8.804e-01 2.491e-01 1.087e-01 1.383e-03 / + CHEB/ -2.984e-01 -3.384e-02 5.342e-02 1.403e-02 / + CHEB/ -9.808e-02 -4.308e-03 1.383e-02 1.197e-02 / + CHEB/ -6.381e-02 2.596e-02 9.572e-04 3.941e-03 / + +! Reaction index: Chemkin #247; RMG #9544 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1354); +C8H12O(1300)(+M)<=>C8H12O(1354)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.679e+00 2.834e+00 -4.601e-02 5.488e-02 / + CHEB/ 6.166e+00 6.981e-01 -2.826e-01 -1.302e-01 / + CHEB/ -3.504e-01 4.815e-01 1.969e-01 -1.746e-02 / + CHEB/ -3.793e-01 -4.218e-02 1.109e-01 6.530e-02 / + CHEB/ -1.349e-01 -1.102e-01 -3.346e-02 5.798e-03 / + CHEB/ -1.960e-02 8.561e-03 -2.212e-02 -1.247e-02 / + +! Reaction index: Chemkin #248; RMG #10830 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1354); +C8H12O(1732)(+M)<=>C8H12O(1354)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.067e+00 3.481e+00 -2.253e-01 -3.967e-02 / + CHEB/ -3.922e-01 4.593e-01 1.520e-01 -1.175e-02 / + CHEB/ -1.574e-01 -2.705e-03 3.032e-02 2.548e-02 / + CHEB/ -6.660e-02 -1.411e-02 -2.669e-03 5.539e-03 / + CHEB/ -1.812e-02 2.317e-02 7.387e-03 -6.455e-04 / + CHEB/ -1.369e-02 1.281e-02 7.435e-03 2.086e-03 / + +! Reaction index: Chemkin #249; RMG #12072 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C8H12O(1825); +C8H12O(1354)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.111e+00 2.540e+00 -1.127e-01 -1.828e-02 / + CHEB/ -2.084e+00 9.571e-01 -6.557e-02 5.961e-04 / + CHEB/ -3.068e-01 3.787e-01 9.370e-03 -2.566e-02 / + CHEB/ -2.286e-01 5.731e-02 6.344e-02 -7.295e-03 / + CHEB/ -1.485e-01 -1.330e-02 4.058e-02 9.651e-03 / + CHEB/ -4.298e-02 -5.180e-03 6.356e-03 8.371e-03 / + +! Reaction index: Chemkin #250; RMG #698 +! Library reaction: CurranPentane +! Flux pairs: O2(16), IC3H7O2(180); IC3H7(176), IC3H7O2(180); +O2(16)+IC3H7(176)<=>IC3H7O2(180) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 7.330e+05 1.330 -6.346 / + PLOG/ 0.100000 2.240e+11 -0.105 -3.698 / + PLOG/ 1.000000 1.540e+18 -2.020 -0.499 / + PLOG/ 10.000000 6.740e+27 -4.850 3.780 / + PLOG/ 100.000000 1.670e+29 -5.150 5.036 / + +! Reaction index: Chemkin #251; RMG #755 +! Library reaction: CurranPentane +! Flux pairs: IC3H7O2(180), hydroperoxyl(17); IC3H7O2(180), C3H6(177); +IC3H7O2(180)<=>hydroperoxyl(17)+C3H6(177) 1.224000e+09 1.280 30.000 + +! Reaction index: Chemkin #252; RMG #12142 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C8H12O(1331); +C8H12O(1354)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.706e+01 2.419e+00 -4.496e-01 -3.549e-02 / + CHEB/ 1.303e+01 1.715e+00 3.356e-01 -5.625e-02 / + CHEB/ -3.347e-01 -8.848e-02 1.100e-01 6.459e-02 / + CHEB/ -3.311e-01 -1.506e-01 -3.646e-02 7.569e-03 / + CHEB/ -5.324e-02 1.335e-02 -1.134e-02 -1.935e-03 / + CHEB/ 1.201e-02 3.370e-02 8.177e-03 -4.908e-04 / + +! Reaction index: Chemkin #253; RMG #12143 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C2H5(127); C8H12O(1354), C6H7O(1325); +C8H12O(1354)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.109e+01 3.203e-01 -3.243e-01 3.752e-02 / + CHEB/ 1.013e+01 1.656e+00 9.978e-02 -1.539e-01 / + CHEB/ -5.895e-01 1.018e-01 2.084e-01 7.730e-02 / + CHEB/ -4.334e-01 -2.004e-01 -2.999e-02 1.766e-02 / + CHEB/ -1.147e-01 -1.465e-03 -1.975e-02 -8.600e-03 / + CHEB/ -1.656e-02 5.192e-02 1.493e-02 5.924e-03 / + +! Reaction index: Chemkin #254; RMG #12145 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_2(6); +C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.588e+01 4.799e-01 -3.615e-01 8.617e-03 / + CHEB/ 1.218e+01 1.637e+00 2.224e-01 -1.076e-01 / + CHEB/ -2.476e-01 -4.320e-02 1.496e-01 7.687e-02 / + CHEB/ -2.968e-01 -1.789e-01 -4.827e-02 4.833e-03 / + CHEB/ -6.988e-02 1.659e-02 -1.119e-02 -3.146e-03 / + CHEB/ -1.021e-02 4.125e-02 1.236e-02 2.617e-03 / + +! Reaction index: Chemkin #255; RMG #12146 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_1(4); +C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.587e+01 4.562e-01 -3.561e-01 1.307e-02 / + CHEB/ 1.188e+01 1.650e+00 2.071e-01 -1.147e-01 / + CHEB/ -3.009e-01 -2.796e-02 1.587e-01 7.840e-02 / + CHEB/ -3.172e-01 -1.840e-01 -4.741e-02 5.769e-03 / + CHEB/ -7.499e-02 1.495e-02 -1.225e-02 -3.658e-03 / + CHEB/ -1.095e-02 4.259e-02 1.265e-02 3.155e-03 / + +! Reaction index: Chemkin #256; RMG #12147 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_3(8); +C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.291e+01 2.994e-01 -3.073e-01 4.448e-02 / + CHEB/ 1.021e+01 1.653e+00 7.070e-02 -1.605e-01 / + CHEB/ -4.796e-01 1.446e-01 2.218e-01 7.456e-02 / + CHEB/ -3.892e-01 -2.078e-01 -2.434e-02 2.295e-02 / + CHEB/ -9.664e-02 -1.102e-02 -2.423e-02 -1.091e-02 / + CHEB/ -6.670e-03 5.324e-02 1.453e-02 5.874e-03 / + +! Reaction index: Chemkin #257; RMG #12148 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_0(2); +C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.627e+01 5.157e-01 -3.674e-01 2.579e-03 / + CHEB/ 1.240e+01 1.617e+00 2.421e-01 -9.753e-02 / + CHEB/ -2.362e-01 -6.314e-02 1.373e-01 7.452e-02 / + CHEB/ -2.862e-01 -1.725e-01 -4.956e-02 3.744e-03 / + CHEB/ -6.798e-02 1.876e-02 -9.927e-03 -2.705e-03 / + CHEB/ -1.086e-02 3.945e-02 1.204e-02 1.899e-03 / + +! Reaction index: Chemkin #258; RMG #12149 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(10); +C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.471e+01 1.088e+00 -3.452e-01 -5.035e-02 / + CHEB/ 1.641e+01 1.015e+00 3.105e-01 -4.767e-03 / + CHEB/ -4.598e-01 -6.601e-02 4.750e-02 4.532e-02 / + CHEB/ -1.191e-01 -1.287e-01 -5.317e-02 -2.208e-03 / + CHEB/ -5.312e-02 2.975e-02 -3.488e-04 -6.056e-03 / + CHEB/ -2.429e-02 2.935e-02 1.427e-02 1.569e-03 / + +! Reaction index: Chemkin #259; RMG #12150 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(12); +C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.555e+01 2.000e+00 -1.372e-05 -4.711e-06 / + CHEB/ 1.462e+01 1.801e-05 8.644e-06 1.557e-06 / + CHEB/ -2.860e-01 5.340e-07 1.592e-06 1.401e-06 / + CHEB/ -6.727e-02 1.876e-07 -1.520e-07 3.588e-07 / + CHEB/ -1.563e-02 1.276e-06 -8.771e-08 -1.824e-07 / + CHEB/ -5.078e-03 9.336e-07 1.337e-07 -5.429e-08 / + +! Reaction index: Chemkin #260; RMG #12151 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(14); +C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.302e+01 1.032e+00 -3.795e-01 -6.703e-02 / + CHEB/ 1.655e+01 1.058e+00 3.340e-01 6.126e-03 / + CHEB/ -4.102e-01 -5.921e-02 5.288e-02 4.778e-02 / + CHEB/ -1.082e-01 -1.258e-01 -5.091e-02 -8.125e-04 / + CHEB/ -5.171e-02 2.794e-02 -1.584e-03 -6.555e-03 / + CHEB/ -2.433e-02 2.640e-02 1.236e-02 6.438e-04 / + +! Reaction index: Chemkin #261; RMG #6272 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(1347); +2BF(1)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.867e+01 7.057e-01 -1.301e-01 8.701e-03 / + CHEB/ 3.306e+01 8.077e-01 -3.970e-02 -2.512e-02 / + CHEB/ -4.176e-01 3.952e-01 3.013e-02 -2.022e-02 / + CHEB/ -2.121e-01 5.841e-02 5.443e-02 -4.731e-03 / + CHEB/ -3.993e-02 -5.578e-02 2.665e-02 7.841e-03 / + CHEB/ 2.072e-02 -5.255e-02 -8.908e-04 8.996e-03 / + +! Reaction index: Chemkin #262; RMG #12520 +! PDep reaction: PDepNetwork #119 +! Flux pairs: C5H5O(1347), C5H5O(1326); +C5H5O(1347)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.290e-01 6.413e-01 -1.107e-01 2.317e-02 / + CHEB/ 6.339e+00 5.586e-01 -2.008e-01 3.335e-02 / + CHEB/ -4.445e-01 3.341e-01 -5.365e-02 -1.811e-02 / + CHEB/ -2.528e-01 1.566e-01 5.717e-03 -1.076e-02 / + CHEB/ -1.095e-01 5.357e-02 6.364e-03 -5.450e-03 / + CHEB/ -2.722e-02 9.317e-03 4.226e-03 -4.332e-03 / + +! Reaction index: Chemkin #263; RMG #9066 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C5H5O(1347); NC3H7(175), NC3H7(175); +NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.739e+00 -3.732e-01 -1.474e-01 -1.860e-02 / + CHEB/ 1.083e+01 5.071e-01 1.848e-01 1.194e-02 / + CHEB/ -1.256e-01 -1.022e-01 -1.099e-02 1.883e-02 / + CHEB/ -7.048e-02 -5.511e-02 -3.485e-02 -1.107e-02 / + CHEB/ -1.024e-02 1.397e-02 1.006e-03 -4.937e-03 / + CHEB/ -9.630e-04 1.205e-02 7.852e-03 2.865e-03 / + +! Reaction index: Chemkin #264; RMG #9364 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(1347); +C8H12O(1334)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.569e+01 8.620e-01 -1.548e-01 1.626e-02 / + CHEB/ 1.872e+01 9.596e-01 -1.182e-02 -4.804e-02 / + CHEB/ -4.653e-01 2.179e-01 9.901e-02 -1.630e-02 / + CHEB/ -1.558e-01 -6.704e-02 4.608e-02 1.914e-02 / + CHEB/ -3.256e-02 -5.761e-02 -9.836e-03 1.442e-02 / + CHEB/ -2.020e-02 1.146e-03 -1.518e-02 -1.731e-03 / + +! Reaction index: Chemkin #265; RMG #9532 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1347); +C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.788e+00 2.000e+00 -3.998e-05 8.086e-06 / + CHEB/ 8.693e+00 1.700e-04 7.974e-06 -2.602e-05 / + CHEB/ -2.930e-02 6.339e-05 5.114e-05 1.687e-05 / + CHEB/ 4.756e-03 -3.616e-05 -4.871e-06 1.002e-05 / + CHEB/ 9.851e-03 -3.097e-05 -2.191e-05 -9.343e-06 / + CHEB/ 4.916e-03 2.459e-06 -3.393e-06 -5.576e-06 / + +! Reaction index: Chemkin #266; RMG #10823 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1347); +C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.002e+00 1.185e+00 -1.816e-01 8.230e-03 / + CHEB/ 4.592e+00 8.939e-01 1.089e-01 -5.414e-02 / + CHEB/ 2.962e-01 -8.651e-03 8.562e-02 2.250e-02 / + CHEB/ -4.068e-02 -1.228e-01 -2.460e-02 1.891e-02 / + CHEB/ 5.884e-03 -2.008e-02 -2.810e-02 -7.881e-03 / + CHEB/ 2.041e-02 2.423e-02 2.069e-03 -7.446e-03 / + +! Reaction index: Chemkin #267; RMG #11482 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(1347); +C8H12O(1825)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.635e+01 6.597e-01 -3.775e-01 -2.112e-02 / + CHEB/ 1.891e+01 1.368e+00 2.478e-01 -5.931e-02 / + CHEB/ -9.599e-02 1.510e-03 1.135e-01 4.143e-02 / + CHEB/ -2.121e-01 -1.240e-01 -1.753e-02 2.308e-02 / + CHEB/ -1.384e-01 1.298e-03 -1.718e-02 -3.305e-03 / + CHEB/ -7.133e-02 3.303e-02 5.866e-03 -4.454e-03 / + +! Reaction index: Chemkin #268; RMG #12162 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1347); +C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.449e+01 9.490e-01 -2.782e-01 4.140e-03 / + CHEB/ 1.332e+01 1.108e+00 1.668e-01 -8.782e-02 / + CHEB/ -1.190e-01 1.061e-02 1.287e-01 6.616e-02 / + CHEB/ -2.027e-01 -1.416e-01 -4.016e-02 1.033e-02 / + CHEB/ -3.886e-02 -6.990e-05 -1.965e-02 -8.699e-03 / + CHEB/ 7.902e-03 3.554e-02 1.131e-02 -1.204e-03 / + +! Reaction index: Chemkin #269; RMG #265 +! Library reaction: CurranPentane +! Flux pairs: O2(16), CH3O2(122); R1_44(40), CH3O2(122); +O2(16)+R1_44(40)(+M)<=>CH3O2(122)(+M) 7.812e+09 0.900 0.000 + + LOW/ 6.850e+24 -3.000 0.000 / + TROE/ 6.000e-01 1e+03 70 1.7e+03 / + +! Reaction index: Chemkin #270; RMG #7327 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), C8H12O(1531); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +! Ea raised from 278.9 to 281.5 kJ/mol to match endothermicity of reaction. +O2(16)+PB8(20)<=>hydroperoxyl(17)+C8H12O(1531) 1.204400e+12 0.000 67.283 + +! Reaction index: Chemkin #271; RMG #7686 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1531); +PB8(20)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.033e+01 1.996e+00 -2.718e-03 -1.499e-03 / + CHEB/ 3.841e+01 -4.817e-03 -3.308e-03 -1.811e-03 / + CHEB/ 2.305e-01 -1.110e-03 -7.529e-04 -4.021e-04 / + CHEB/ -1.088e-01 1.582e-03 1.092e-03 6.037e-04 / + CHEB/ -1.810e-01 2.654e-03 1.820e-03 9.926e-04 / + CHEB/ -1.093e-01 2.181e-03 1.488e-03 8.029e-04 / + +! Reaction index: Chemkin #272; RMG #8927 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1531); +PB9(21)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.991e+01 1.979e+00 -1.306e-02 -6.110e-03 / + CHEB/ 3.557e+01 1.201e-02 7.008e-03 2.649e-03 / + CHEB/ 5.410e-01 8.416e-04 4.942e-04 1.668e-04 / + CHEB/ -6.100e-02 1.441e-03 1.179e-03 8.308e-04 / + CHEB/ -1.698e-01 1.851e-03 1.347e-03 8.174e-04 / + CHEB/ -8.557e-02 1.587e-03 1.071e-03 5.698e-04 / + +! Reaction index: Chemkin #273; RMG #10947 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), C8H12O(1531); +2BF(1)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.259e+01 9.266e-01 -2.489e-01 6.621e-02 / + CHEB/ 3.182e+01 1.727e+00 -3.443e-01 -1.740e-01 / + CHEB/ -4.462e-01 8.187e-01 2.373e-01 -1.552e-03 / + CHEB/ -5.197e-01 -1.879e-02 1.048e-01 4.860e-02 / + CHEB/ -1.755e-01 -1.198e-01 -1.487e-02 -1.018e-02 / + CHEB/ 2.495e-03 -1.402e-02 -2.416e-03 -4.822e-03 / + +! Reaction index: Chemkin #274; RMG #10976 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), C8H12O(1531); C5H5O(1326), C8H12O(1531); +NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.394e+01 2.095e-01 -2.889e-01 4.167e-02 / + CHEB/ 9.781e+00 1.664e+00 3.376e-02 -1.521e-01 / + CHEB/ -2.612e-01 2.153e-01 2.084e-01 6.340e-02 / + CHEB/ -3.800e-01 -1.968e-01 -5.726e-03 1.628e-02 / + CHEB/ -1.102e-01 -3.680e-02 -1.700e-02 -5.572e-03 / + CHEB/ -6.561e-03 4.006e-02 7.164e-03 9.413e-03 / + +! Reaction index: Chemkin #275; RMG #11005 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), C8H12O(1531); +C8H12O(1334)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.847e+01 2.245e+00 -3.412e-01 -2.948e-02 / + CHEB/ 1.696e+01 1.413e+00 9.267e-02 -3.619e-02 / + CHEB/ -4.692e-01 2.647e-01 9.747e-02 2.664e-04 / + CHEB/ -2.257e-01 -5.972e-02 5.557e-02 1.006e-02 / + CHEB/ -7.254e-02 -3.740e-02 1.381e-02 1.435e-02 / + CHEB/ -4.414e-02 1.217e-02 -5.388e-03 6.299e-03 / + +! Reaction index: Chemkin #276; RMG #11034 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1531); +C8H12O(1300)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.288e+01 2.825e+00 -7.472e-02 5.925e-02 / + CHEB/ 7.356e+00 8.387e-01 -2.254e-01 -1.481e-01 / + CHEB/ -1.085e-01 4.285e-01 2.272e-01 1.483e-02 / + CHEB/ -3.105e-01 -1.195e-01 6.699e-02 5.730e-02 / + CHEB/ -1.202e-01 -9.716e-02 -4.407e-02 -4.532e-03 / + CHEB/ -1.946e-03 2.088e-02 -1.400e-02 -7.731e-03 / + +! Reaction index: Chemkin #277; RMG #11063 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1531); +C8H12O(1732)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.092e+00 3.514e+00 -2.143e-01 -4.017e-02 / + CHEB/ 7.802e-01 4.570e-01 1.580e-01 -6.381e-03 / + CHEB/ 1.968e-01 -1.996e-02 2.267e-02 2.539e-02 / + CHEB/ -8.824e-04 -2.000e-02 -7.555e-03 3.052e-03 / + CHEB/ -2.075e-02 2.149e-02 6.620e-03 -1.221e-03 / + CHEB/ -2.126e-02 1.087e-02 6.861e-03 2.238e-03 / + +! Reaction index: Chemkin #278; RMG #11334 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), C8H12O(1531); +C8H12O(1825)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.833e+00 2.535e+00 -2.160e-01 -3.018e-02 / + CHEB/ 9.222e+00 9.741e-01 -1.525e-02 -4.546e-03 / + CHEB/ -5.060e-01 3.105e-01 7.760e-02 -2.142e-02 / + CHEB/ -2.181e-01 4.428e-02 6.489e-02 2.391e-03 / + CHEB/ -1.248e-01 -2.892e-03 1.735e-02 9.238e-03 / + CHEB/ -7.410e-02 1.265e-03 2.641e-03 4.774e-03 / + +! Reaction index: Chemkin #279; RMG #12071 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C8H12O(1531); +C8H12O(1354)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.295e+00 4.000e+00 -6.358e-06 -3.668e-06 / + CHEB/ 3.702e+00 1.891e-05 -2.745e-06 3.512e-06 / + CHEB/ -1.248e-01 7.750e-06 2.083e-06 -3.294e-06 / + CHEB/ -2.126e-02 1.626e-06 3.468e-06 2.698e-07 / + CHEB/ -1.073e-02 -4.767e-08 6.862e-07 1.222e-06 / + CHEB/ -6.260e-03 2.209e-07 -2.836e-07 3.647e-07 / + +! Reaction index: Chemkin #280; RMG #12319 +! PDep reaction: PDepNetwork #114 +! Flux pairs: 2BF(1), C8H12O(1531); H_rad(19), H_rad(19); +H_rad(19)+2BF(1)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.717e+01 -2.676e-03 -1.842e-03 -1.014e-03 / + CHEB/ 2.897e+01 -2.835e-03 -1.946e-03 -1.064e-03 / + CHEB/ 3.066e-01 -4.153e-04 -2.736e-04 -1.377e-04 / + CHEB/ 3.363e-03 1.111e-03 7.753e-04 4.373e-04 / + CHEB/ -3.243e-02 1.603e-03 1.107e-03 6.134e-04 / + CHEB/ -1.268e-02 1.168e-03 8.027e-04 4.400e-04 / + +! Reaction index: Chemkin #281; RMG #13069 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), PB9(21); +C8H13O(1572)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.097e+00 1.746e+00 -2.526e-01 -3.307e-02 / + CHEB/ -9.454e-01 9.551e-01 8.865e-02 -3.734e-03 / + CHEB/ -7.481e-01 3.767e-01 7.995e-03 2.411e-02 / + CHEB/ -4.398e-01 2.233e-01 -1.165e-02 -1.340e-03 / + CHEB/ -2.570e-01 1.209e-01 4.771e-03 -7.815e-03 / + CHEB/ -1.406e-01 5.092e-02 1.272e-02 -3.945e-03 / + +! Reaction index: Chemkin #282; RMG #13117 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), PB8(20); +C8H13O(1572)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.713e+00 6.823e-01 -3.220e-01 -2.839e-02 / + CHEB/ 4.208e+00 1.569e+00 1.559e-02 1.348e-02 / + CHEB/ -6.922e-01 5.783e-01 7.743e-03 -1.089e-02 / + CHEB/ -3.883e-01 2.403e-01 2.305e-02 -9.950e-03 / + CHEB/ -2.161e-01 1.201e-01 2.619e-02 6.770e-05 / + CHEB/ -1.378e-01 4.339e-02 1.519e-02 2.343e-03 / + +! Reaction index: Chemkin #283; RMG #12356 +! PDep reaction: PDepNetwork #114 +! Flux pairs: H_rad(19), C8H13O(1572); 2BF(1), C8H13O(1572); +H_rad(19)+2BF(1)(+M)<=>C8H13O(1572)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.288e+00 1.599e-01 -2.190e-01 -4.103e-02 / + CHEB/ 1.997e+00 1.096e+00 7.413e-02 2.623e-02 / + CHEB/ -6.553e-01 4.594e-01 -7.211e-04 -4.399e-03 / + CHEB/ -3.773e-01 1.935e-01 2.452e-02 -1.599e-02 / + CHEB/ -1.526e-01 5.632e-02 3.953e-02 -1.944e-03 / + CHEB/ -6.749e-02 -1.699e-02 2.336e-02 6.711e-03 / + +! Reaction index: Chemkin #284; RMG #13119 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1531); +C8H13O(1572)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.518e+01 1.887e+00 -7.296e-02 -3.520e-02 / + CHEB/ 3.002e+01 9.362e-02 5.872e-02 2.657e-02 / + CHEB/ 5.152e-02 1.229e-02 8.648e-03 4.889e-03 / + CHEB/ -1.105e-01 -7.201e-04 2.554e-05 5.368e-04 / + CHEB/ -8.407e-02 -7.611e-04 -3.406e-04 5.460e-06 / + CHEB/ -3.773e-02 7.667e-04 4.883e-04 2.332e-04 / + +! Reaction index: Chemkin #285; RMG #13842 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), 2BF_radical_2(6); +C8H11O(1442)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.575e+00 2.165e+00 -5.593e-02 -3.524e-03 / + CHEB/ 4.523e-01 3.552e-01 3.070e-02 1.503e-02 / + CHEB/ -3.920e-01 1.074e-01 -2.094e-02 1.505e-02 / + CHEB/ -1.638e-01 7.122e-02 -4.152e-02 1.460e-02 / + CHEB/ -9.768e-02 7.216e-02 -4.297e-02 3.279e-03 / + CHEB/ -4.985e-02 6.615e-02 -2.682e-02 -6.930e-03 / + +! Reaction index: Chemkin #286; RMG #13913 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), 2BF_radical_0(2); +C8H11O(1442)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.317e+00 9.400e-01 -3.599e-01 4.117e-02 / + CHEB/ 1.090e+01 1.119e+00 3.450e-02 -2.627e-02 / + CHEB/ -1.308e-01 4.731e-01 -6.943e-02 -3.365e-02 / + CHEB/ -3.171e-01 2.549e-01 -2.644e-02 -1.229e-02 / + CHEB/ -2.212e-01 1.211e-01 1.694e-02 -5.154e-03 / + CHEB/ -9.448e-02 3.975e-02 2.031e-02 -5.926e-03 / + +! Reaction index: Chemkin #287; RMG #13914 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), 2BF_radical_1(4); +C8H11O(1442)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.794e+00 1.820e+00 -1.898e-01 1.754e-03 / + CHEB/ 1.179e+01 8.007e-01 4.693e-03 -1.638e-02 / + CHEB/ -3.104e-01 2.660e-01 -4.019e-02 2.766e-02 / + CHEB/ -3.371e-01 1.952e-01 -2.748e-02 3.900e-03 / + CHEB/ -2.629e-01 1.358e-01 6.000e-04 -1.113e-02 / + CHEB/ -1.239e-01 5.195e-02 6.996e-03 -1.046e-02 / + +! Reaction index: Chemkin #288; RMG #13915 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), 2BF_radical_3(8); +C8H11O(1442)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.729e-02 6.211e-01 1.365e-02 -1.450e-03 / + CHEB/ 7.988e+00 5.185e-01 -1.749e-01 2.279e-02 / + CHEB/ -1.627e-01 4.003e-01 -1.233e-01 -7.267e-04 / + CHEB/ -2.280e-01 2.727e-01 -5.051e-02 -1.042e-02 / + CHEB/ -1.762e-01 1.567e-01 -1.019e-02 -1.654e-02 / + CHEB/ -9.152e-02 7.188e-02 5.163e-03 -1.187e-02 / + +! Reaction index: Chemkin #289; RMG #8534 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(1442); +C8H11O(10)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.060e-01 1.927e+00 -1.735e-01 -1.829e-02 / + CHEB/ 4.053e+00 6.233e-01 -1.598e-03 2.351e-02 / + CHEB/ -1.390e-01 3.178e-01 -5.087e-02 1.676e-02 / + CHEB/ -2.356e-01 1.620e-01 -4.376e-02 1.172e-03 / + CHEB/ -1.510e-01 8.350e-02 -2.333e-02 -1.438e-02 / + CHEB/ -7.253e-02 4.867e-02 -7.976e-04 -1.683e-02 / + +! Reaction index: Chemkin #290; RMG #8675 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C8H11O(1442); +C8H11O(12)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.401e+00 8.654e-01 -2.344e-01 -3.715e-02 / + CHEB/ 5.176e+00 1.529e+00 -1.057e-01 8.044e-03 / + CHEB/ 5.225e-02 3.706e-01 7.236e-03 9.571e-03 / + CHEB/ -1.776e-01 1.107e-01 -1.170e-02 6.414e-03 / + CHEB/ -2.295e-01 1.016e-01 -1.168e-02 -1.119e-02 / + CHEB/ -1.365e-01 7.005e-02 4.562e-03 -1.205e-02 / + +! Reaction index: Chemkin #291; RMG #8813 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(1442); +C8H11O(14)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.495e-01 6.909e-01 2.369e-02 1.992e-02 / + CHEB/ 4.317e+00 6.824e-01 -1.719e-01 1.244e-02 / + CHEB/ -6.800e-02 4.959e-01 -9.727e-02 -7.267e-03 / + CHEB/ -3.074e-01 3.206e-01 -2.782e-02 -1.213e-02 / + CHEB/ -2.596e-01 1.835e-01 3.494e-03 -1.302e-02 / + CHEB/ -1.383e-01 8.013e-02 1.065e-02 -7.937e-03 / + +! Reaction index: Chemkin #292; RMG #13470 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1300); +PB10(22)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.211e+01 1.502e+00 -2.374e-01 -5.562e-02 / + CHEB/ 2.609e+01 3.926e-01 1.524e-01 6.029e-03 / + CHEB/ -1.578e+00 8.409e-02 6.162e-02 2.953e-02 / + CHEB/ -7.168e-01 1.620e-02 1.673e-02 1.309e-02 / + CHEB/ -2.500e-01 -7.614e-03 -2.618e-03 1.088e-03 / + CHEB/ -5.708e-02 -1.187e-02 -7.132e-03 -2.787e-03 / + +! Reaction index: Chemkin #293; RMG #7529 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), C8H11O(1433); +2BF_radical_2(6)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.328e+00 1.277e+00 -2.404e-01 -9.597e-03 / + CHEB/ 1.309e+00 9.203e-01 3.194e-03 -3.365e-02 / + CHEB/ -4.006e-01 2.820e-01 1.952e-02 1.385e-02 / + CHEB/ -2.241e-01 1.542e-01 -1.558e-02 1.218e-02 / + CHEB/ -1.149e-01 8.757e-02 -2.279e-02 3.728e-03 / + CHEB/ -4.628e-02 4.465e-02 -1.841e-02 -2.136e-03 / + +! Reaction index: Chemkin #294; RMG #13875 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), 2BF_radical_3(8); +C8H11O(1433)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.326e-01 1.323e-01 -2.370e-01 -5.211e-02 / + CHEB/ 7.069e+00 8.270e-01 -8.391e-02 2.674e-02 / + CHEB/ -2.153e-01 5.620e-01 -6.916e-02 5.712e-03 / + CHEB/ -1.732e-01 3.485e-01 -1.786e-02 -5.671e-03 / + CHEB/ -1.177e-01 1.528e-01 -7.503e-04 -1.025e-02 / + CHEB/ -7.204e-02 4.806e-02 3.268e-03 -7.937e-03 / + +! Reaction index: Chemkin #295; RMG #7959 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C8H11O(1433); +2BF_radical_0(2)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.343e+00 2.454e-01 -4.602e-01 -2.547e-02 / + CHEB/ 9.617e+00 1.358e+00 1.398e-02 9.193e-03 / + CHEB/ -3.154e-01 5.987e-01 -5.899e-02 -2.679e-02 / + CHEB/ -3.072e-01 3.283e-01 -1.280e-03 -1.184e-02 / + CHEB/ -1.866e-01 1.380e-01 2.261e-02 -7.875e-03 / + CHEB/ -8.861e-02 3.262e-02 1.798e-02 -7.500e-03 / + +! Reaction index: Chemkin #296; RMG #14108 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), 2BF_radical_1(4); +C8H11O(1433)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.800e+00 1.451e+00 -3.989e-01 -6.390e-02 / + CHEB/ 1.065e+01 9.443e-01 6.294e-02 -3.439e-03 / + CHEB/ -4.014e-01 3.662e-01 -8.744e-04 3.267e-02 / + CHEB/ -2.764e-01 2.537e-01 -2.191e-03 5.240e-03 / + CHEB/ -1.952e-01 1.333e-01 5.287e-03 -9.358e-03 / + CHEB/ -1.001e-01 3.247e-02 4.810e-03 -8.875e-03 / + +! Reaction index: Chemkin #297; RMG #8524 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(1433); +C8H11O(10)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.840e+00 1.507e+00 -3.996e-01 -8.120e-02 / + CHEB/ 2.920e+00 7.981e-01 6.368e-02 3.226e-02 / + CHEB/ -4.933e-01 4.263e-01 -1.050e-02 1.940e-02 / + CHEB/ -2.522e-01 2.262e-01 -1.647e-02 1.671e-03 / + CHEB/ -1.048e-01 8.427e-02 -1.528e-02 -1.150e-02 / + CHEB/ -5.609e-02 2.962e-02 -6.859e-04 -1.372e-02 / + +! Reaction index: Chemkin #298; RMG #8665 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C8H11O(1433); +C8H11O(12)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.614e+00 5.208e-01 -4.462e-01 -1.000e-01 / + CHEB/ 3.992e+00 1.677e+00 -4.019e-02 1.889e-02 / + CHEB/ -3.180e-01 4.452e-01 4.565e-02 1.429e-02 / + CHEB/ -1.963e-01 1.649e-01 1.201e-02 8.103e-03 / + CHEB/ -1.838e-01 1.040e-01 -6.949e-03 -8.844e-03 / + CHEB/ -1.202e-01 5.265e-02 2.880e-03 -1.007e-02 / + +! Reaction index: Chemkin #299; RMG #8803 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(1433); +C8H11O(14)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.792e+00 2.758e-01 -2.105e-01 -4.333e-02 / + CHEB/ 3.175e+00 8.957e-01 -1.062e-01 2.046e-02 / + CHEB/ -4.455e-01 6.279e-01 -5.115e-02 -2.941e-03 / + CHEB/ -3.412e-01 3.855e-01 1.663e-04 -9.074e-03 / + CHEB/ -2.206e-01 1.793e-01 7.941e-03 -8.824e-03 / + CHEB/ -1.218e-01 5.705e-02 5.834e-03 -5.221e-03 / + +! Reaction index: Chemkin #300; RMG #13843 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), C8H11O(1433); +C8H11O(1442)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.596e+00 1.977e+00 -2.174e-02 1.564e-03 / + CHEB/ 1.090e+00 2.598e-01 -1.102e-01 5.545e-03 / + CHEB/ -3.655e-01 2.155e-01 -5.506e-02 -1.101e-02 / + CHEB/ -2.160e-01 1.452e-01 -2.771e-02 -1.980e-03 / + CHEB/ -1.264e-01 9.908e-02 -1.859e-02 7.689e-04 / + CHEB/ -5.631e-02 6.347e-02 -1.002e-02 -7.100e-04 / + +! Reaction index: Chemkin #301; RMG #13919 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1422); +C8H11O(1442)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.496e+00 1.370e-01 1.899e-01 -4.006e-03 / + CHEB/ 1.302e+01 6.381e-01 -3.158e-01 4.812e-02 / + CHEB/ -1.845e-03 2.973e-01 -1.213e-01 -3.181e-03 / + CHEB/ -2.384e-01 2.731e-01 -4.493e-02 -3.557e-02 / + CHEB/ -1.540e-01 1.004e-01 2.365e-02 -2.650e-02 / + CHEB/ -5.946e-02 1.559e-02 3.319e-02 -1.174e-02 / + +! Reaction index: Chemkin #302; RMG #13920 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), C2H4(103); C8H11O(1442), C6H7O(1325); +C8H11O(1442)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.751e+00 -6.090e-01 -3.352e-01 3.071e-02 / + CHEB/ 1.437e+01 1.121e+00 -2.128e-02 -3.766e-02 / + CHEB/ 5.153e-01 5.068e-01 -3.728e-02 -3.620e-02 / + CHEB/ -1.334e-01 2.766e-01 1.837e-02 -2.066e-02 / + CHEB/ -1.915e-01 9.133e-02 3.866e-02 -8.736e-03 / + CHEB/ -1.052e-01 8.228e-04 3.016e-02 -1.181e-03 / + +! Reaction index: Chemkin #303; RMG #13921 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), C3H6(177); C8H11O(1442), C5H5O(1326); +C8H11O(1442)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.750e+00 -4.820e-02 -1.843e-01 6.806e-05 / + CHEB/ 1.290e+01 9.158e-01 1.967e-03 -1.264e-02 / + CHEB/ -6.298e-02 2.894e-01 -5.467e-02 2.012e-02 / + CHEB/ -1.822e-01 1.887e-01 -2.737e-02 -8.095e-03 / + CHEB/ -1.422e-01 1.193e-01 1.367e-02 -1.748e-02 / + CHEB/ -7.370e-02 3.490e-02 2.015e-02 -1.146e-02 / + +! Reaction index: Chemkin #304; RMG #14112 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1422); +C8H11O(1433)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.450e+00 -2.011e-01 -2.130e-02 -7.094e-02 / + CHEB/ 1.192e+01 7.613e-01 -2.526e-01 6.160e-02 / + CHEB/ -1.062e-01 4.065e-01 -7.399e-02 1.344e-03 / + CHEB/ -1.844e-01 3.268e-01 -1.214e-02 -3.039e-02 / + CHEB/ -8.870e-02 9.302e-02 3.192e-02 -2.281e-02 / + CHEB/ -3.599e-02 -5.175e-03 2.903e-02 -8.842e-03 / + +! Reaction index: Chemkin #305; RMG #14113 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), C2H4(103); C8H11O(1433), C6H7O(1325); +C8H11O(1433)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.665e+00 -9.272e-01 -5.239e-01 -3.397e-02 / + CHEB/ 1.328e+01 1.265e+00 4.196e-02 -2.586e-02 / + CHEB/ 3.783e-01 5.779e-01 3.238e-03 -2.611e-02 / + CHEB/ -9.868e-02 3.196e-01 4.538e-02 -1.498e-02 / + CHEB/ -1.290e-01 8.445e-02 4.149e-02 -5.875e-03 / + CHEB/ -7.991e-02 -1.777e-02 2.442e-02 -2.236e-04 / + +! Reaction index: Chemkin #306; RMG #14114 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), C3H6(177); C8H11O(1433), C5H5O(1326); +C8H11O(1433)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.704e+00 -3.947e-01 -3.827e-01 -6.491e-02 / + CHEB/ 1.179e+01 1.060e+00 6.477e-02 1.538e-03 / + CHEB/ -1.682e-01 3.746e-01 -1.659e-02 2.580e-02 / + CHEB/ -1.342e-01 2.382e-01 -1.677e-03 -5.771e-03 / + CHEB/ -7.826e-02 1.142e-01 1.878e-02 -1.494e-02 / + CHEB/ -4.965e-02 1.563e-02 1.722e-02 -9.549e-03 / + +! Reaction index: Chemkin #307; RMG #14819 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), 2BF(1); +C8H12O(1339)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.598e+01 6.156e-01 -5.538e-02 5.218e-03 / + CHEB/ 1.659e+01 9.896e-01 -6.248e-02 2.616e-03 / + CHEB/ -1.157e+00 4.904e-01 1.261e-02 -3.933e-03 / + CHEB/ -6.164e-01 9.926e-02 3.307e-02 1.040e-03 / + CHEB/ -2.181e-01 -4.895e-02 9.095e-03 6.063e-03 / + CHEB/ -3.344e-02 -4.332e-02 -1.143e-02 3.937e-03 / + +! Reaction index: Chemkin #308; RMG #9058 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), C8H12O(1339); C5H5O(1326), C8H12O(1339); +NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.562e-01 -9.981e-01 -1.020e-01 1.277e-02 / + CHEB/ 4.331e+00 1.394e+00 -8.107e-02 4.420e-03 / + CHEB/ -3.866e-01 4.041e-01 3.463e-02 -8.754e-04 / + CHEB/ -4.394e-01 -4.881e-02 6.435e-03 6.904e-03 / + CHEB/ -1.554e-01 -3.908e-02 -3.235e-02 -7.777e-04 / + CHEB/ -3.528e-02 4.382e-02 -1.911e-02 -8.436e-03 / + +! Reaction index: Chemkin #309; RMG #9356 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), C8H12O(1339); +C8H12O(1334)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.229e+00 6.157e-01 -1.373e-01 -1.218e-02 / + CHEB/ 1.195e+01 1.045e+00 -2.061e-01 -1.907e-02 / + CHEB/ 2.179e-01 6.159e-01 -6.132e-02 -4.763e-03 / + CHEB/ -3.360e-02 2.043e-01 4.733e-02 9.782e-03 / + CHEB/ -1.278e-01 -1.432e-02 6.573e-02 1.305e-02 / + CHEB/ -1.316e-01 -4.397e-02 2.624e-02 4.010e-03 / + +! Reaction index: Chemkin #310; RMG #9525 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1339); +C8H12O(1300)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.483e+00 2.156e+00 -4.561e-02 8.395e-03 / + CHEB/ 1.717e-01 2.840e-01 -7.778e-02 1.209e-02 / + CHEB/ -2.220e-01 2.174e-01 -4.741e-02 2.388e-03 / + CHEB/ -1.490e-01 1.437e-01 -1.799e-02 -5.051e-03 / + CHEB/ -1.005e-01 8.603e-02 -5.693e-04 -6.826e-03 / + CHEB/ -6.628e-02 4.934e-02 5.073e-03 -4.595e-03 / + +! Reaction index: Chemkin #311; RMG #10815 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1339); +C8H12O(1732)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.524e+00 1.777e+00 -3.014e-01 -2.509e-02 / + CHEB/ -3.518e-02 9.287e-01 4.206e-02 1.783e-03 / + CHEB/ -2.328e-01 2.786e-01 -7.356e-03 1.439e-02 / + CHEB/ -1.958e-01 1.254e-01 7.326e-03 -1.244e-02 / + CHEB/ -1.255e-01 9.127e-02 2.574e-02 -1.026e-02 / + CHEB/ -8.698e-02 5.300e-02 1.618e-02 1.071e-03 / + +! Reaction index: Chemkin #312; RMG #11475 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), C8H12O(1339); +C8H12O(1825)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.756e+00 3.736e-01 -2.192e-01 -4.351e-02 / + CHEB/ 7.059e+00 1.093e+00 -4.281e-02 2.622e-02 / + CHEB/ -5.399e-01 5.089e-01 -9.719e-03 -6.546e-03 / + CHEB/ -3.069e-01 1.830e-01 3.263e-02 -6.109e-03 / + CHEB/ -1.627e-01 4.397e-02 1.847e-02 2.473e-03 / + CHEB/ -8.834e-02 1.986e-02 4.063e-03 4.652e-03 / + +! Reaction index: Chemkin #313; RMG #12073 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C8H12O(1339); +C8H12O(1354)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.149e+00 2.130e+00 -3.867e-02 7.323e-03 / + CHEB/ 1.234e+00 2.408e-01 -6.796e-02 1.143e-02 / + CHEB/ -2.005e-01 1.913e-01 -4.557e-02 4.204e-03 / + CHEB/ -1.295e-01 1.330e-01 -2.180e-02 -2.241e-03 / + CHEB/ -8.916e-02 8.351e-02 -5.312e-03 -4.973e-03 / + CHEB/ -6.001e-02 4.925e-02 2.209e-03 -4.322e-03 / + +! Reaction index: Chemkin #314; RMG #1113 +! Library reaction: CurranPentane +! Flux pairs: PC4H9(264), C2H4(103); PC4H9(264), C2H5(127); +PC4H9(264)<=>C2H4(103)+C2H5(127) 1.000e+00 0.000 0.000 + PLOG/ 0.100000 3.540e+41 -9.460 34.528 / + PLOG/ 1.000000 1.340e+43 -9.520 37.667 / + PLOG/ 10.000000 5.120e+39 -8.150 38.474 / + PLOG/ 100.000000 2.320e+30 -5.120 35.920 / + +! Reaction index: Chemkin #315; RMG #4345 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(264), C2H5(127); H_rad(19), C2H5(127); +H_rad(19)+PC4H9(264)<=>C2H5(127)+C2H5(127) 3.700000e+24 -2.920 12.505 + +! Reaction index: Chemkin #316; RMG #14822 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), C8H12O(1331); +C8H12O(1339)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.168e+01 1.602e+00 -3.440e-01 -2.329e-02 / + CHEB/ 2.615e+01 1.334e+00 1.715e-01 2.726e-02 / + CHEB/ -3.947e-01 1.914e-01 -1.657e-02 1.739e-02 / + CHEB/ -2.716e-01 6.137e-02 -2.165e-02 -2.182e-02 / + CHEB/ -1.164e-01 7.113e-02 8.892e-03 -1.704e-02 / + CHEB/ -5.954e-02 5.807e-02 1.308e-02 -1.436e-03 / + +! Reaction index: Chemkin #317; RMG #14824 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), C8H12O(1531); +C8H12O(1339)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.428e+01 2.187e+00 -5.213e-02 9.460e-03 / + CHEB/ 1.958e+01 3.360e-01 -8.595e-02 1.251e-02 / + CHEB/ 8.044e-02 2.469e-01 -4.655e-02 1.336e-04 / + CHEB/ -9.470e-02 1.542e-01 -1.168e-02 -8.025e-03 / + CHEB/ -1.078e-01 8.740e-02 5.419e-03 -8.403e-03 / + CHEB/ -7.480e-02 4.889e-02 7.943e-03 -4.426e-03 / + +! Reaction index: Chemkin #318; RMG #14825 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(1347); +C8H12O(1339)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.944e+01 3.795e-01 -9.669e-02 1.648e-02 / + CHEB/ 2.647e+01 5.993e-01 -1.151e-01 4.692e-03 / + CHEB/ -1.532e-01 3.335e-01 -9.725e-03 -2.081e-02 / + CHEB/ -1.662e-01 1.445e-01 3.627e-02 -1.948e-02 / + CHEB/ -1.284e-01 6.461e-02 2.853e-02 -5.493e-03 / + CHEB/ -8.849e-02 3.874e-02 9.321e-03 2.943e-03 / + +! Reaction index: Chemkin #319; RMG #14826 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), C2H5(127); C8H12O(1339), C6H7O(1325); +C8H12O(1339)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.431e+01 -7.326e-01 -1.610e-01 2.279e-02 / + CHEB/ 2.195e+01 1.422e+00 -3.870e-02 -9.832e-03 / + CHEB/ -4.259e-01 2.463e-01 4.740e-02 5.992e-03 / + CHEB/ -3.655e-01 -4.148e-02 -2.534e-02 4.466e-03 / + CHEB/ -1.497e-01 3.451e-02 -2.950e-02 -1.331e-02 / + CHEB/ -6.141e-02 7.299e-02 2.511e-03 -1.052e-02 / + +! Reaction index: Chemkin #320; RMG #14828 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_2(6); +C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.012e+01 -3.495e-01 -2.323e-01 2.112e-02 / + CHEB/ 2.484e+01 1.282e+00 5.238e-02 -1.527e-02 / + CHEB/ -1.939e-01 1.902e-01 5.744e-03 1.712e-02 / + CHEB/ -2.409e-01 3.742e-02 -3.265e-02 -1.640e-02 / + CHEB/ -1.311e-01 7.875e-02 4.440e-03 -1.992e-02 / + CHEB/ -7.672e-02 6.830e-02 1.889e-02 -1.875e-03 / + +! Reaction index: Chemkin #321; RMG #14829 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_1(4); +C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.999e+01 -4.016e-01 -2.247e-01 2.328e-02 / + CHEB/ 2.442e+01 1.317e+00 4.110e-02 -1.777e-02 / + CHEB/ -2.336e-01 1.926e-01 1.349e-02 1.680e-02 / + CHEB/ -2.584e-01 2.807e-02 -3.449e-02 -1.314e-02 / + CHEB/ -1.336e-01 7.666e-02 7.519e-05 -2.026e-02 / + CHEB/ -7.550e-02 7.027e-02 1.837e-02 -3.254e-03 / + +! Reaction index: Chemkin #322; RMG #14830 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_3(8); +C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.577e+01 -8.191e-01 -1.344e-01 1.769e-02 / + CHEB/ 2.159e+01 1.474e+00 -6.647e-02 -2.649e-03 / + CHEB/ -2.585e-01 3.151e-01 4.646e-02 6.739e-04 / + CHEB/ -3.373e-01 -4.965e-02 -1.263e-02 5.269e-03 / + CHEB/ -1.290e-01 1.783e-02 -3.231e-02 -9.531e-03 / + CHEB/ -4.932e-02 7.387e-02 -2.700e-03 -1.110e-02 / + +! Reaction index: Chemkin #323; RMG #14831 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_0(2); +C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.066e+01 -2.812e-01 -2.394e-01 1.743e-02 / + CHEB/ 2.518e+01 1.243e+00 6.290e-02 -1.046e-02 / + CHEB/ -1.938e-01 1.893e-01 -3.611e-03 1.603e-02 / + CHEB/ -2.355e-01 4.911e-02 -2.875e-02 -2.054e-02 / + CHEB/ -1.334e-01 8.113e-02 1.029e-02 -1.897e-02 / + CHEB/ -8.040e-02 6.549e-02 1.938e-02 -4.793e-05 / + +! Reaction index: Chemkin #324; RMG #14832 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(10); +C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.041e+01 3.945e-01 -1.660e-01 3.514e-03 / + CHEB/ 3.029e+01 7.380e-01 -6.322e-02 1.656e-02 / + CHEB/ -5.079e-01 3.192e-01 2.324e-02 -2.604e-02 / + CHEB/ -1.394e-01 7.382e-02 2.746e-02 -2.541e-02 / + CHEB/ -1.614e-01 6.437e-02 3.220e-02 1.929e-03 / + CHEB/ -1.095e-01 4.273e-02 8.344e-03 6.096e-03 / + +! Reaction index: Chemkin #325; RMG #14833 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(12); +C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.417e+01 4.745e-01 -1.228e-01 2.215e-02 / + CHEB/ 2.963e+01 6.739e-01 -1.079e-01 -6.464e-03 / + CHEB/ -3.512e-01 3.220e-01 1.904e-02 -2.890e-02 / + CHEB/ -2.086e-01 1.168e-01 5.098e-02 -1.615e-02 / + CHEB/ -1.435e-01 5.118e-02 2.773e-02 4.708e-04 / + CHEB/ -9.516e-02 3.510e-02 5.529e-03 4.769e-03 / + +! Reaction index: Chemkin #326; RMG #14834 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(14); +C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.872e+01 3.300e-01 -2.062e-01 -1.688e-02 / + CHEB/ 3.042e+01 7.803e-01 -3.534e-02 3.009e-02 / + CHEB/ -4.539e-01 3.314e-01 3.073e-02 -2.162e-02 / + CHEB/ -1.281e-01 7.726e-02 2.937e-02 -2.408e-02 / + CHEB/ -1.608e-01 6.087e-02 2.972e-02 5.583e-04 / + CHEB/ -1.099e-01 3.894e-02 5.885e-03 4.829e-03 / + +! Reaction index: Chemkin #327; RMG #15166 +! PDep reaction: PDepNetwork #127 +! Flux pairs: C5H5O(2020), C5H5O(1326); +C5H5O(2020)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.493e+00 2.931e-01 -2.665e-01 -2.668e-02 / + CHEB/ 5.147e+00 1.061e+00 -8.330e-02 2.574e-02 / + CHEB/ -3.346e-01 4.330e-01 -7.137e-02 -1.438e-02 / + CHEB/ -1.010e-01 1.677e-01 -9.183e-04 -1.622e-02 / + CHEB/ -4.361e-02 4.599e-02 1.776e-02 -4.152e-03 / + CHEB/ -3.894e-02 4.848e-03 1.076e-02 1.499e-03 / + +! Reaction index: Chemkin #328; RMG #15151 +! PDep reaction: PDepNetwork #127 +! Flux pairs: C5H5O(2020), C5H5O(1347); +C5H5O(2020)(+M)<=>C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.325e+00 1.323e+00 -1.968e-01 -5.894e-03 / + CHEB/ 2.876e+00 8.817e-01 4.380e-02 -2.810e-02 / + CHEB/ -5.634e-01 2.535e-01 1.298e-02 4.923e-03 / + CHEB/ -2.257e-01 1.093e-01 -1.085e-02 1.735e-03 / + CHEB/ -1.142e-01 6.334e-02 -6.685e-03 -8.707e-04 / + CHEB/ -6.097e-02 3.284e-02 -8.746e-04 -1.098e-03 / + +! Reaction index: Chemkin #329; RMG #13565 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2020); +2BF(1)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.078e+01 -1.395e+00 -2.463e-01 2.017e-02 / + CHEB/ 3.541e+01 1.233e+00 -2.996e-01 -3.977e-02 / + CHEB/ -6.694e-02 7.737e-01 8.047e-02 -5.674e-02 / + CHEB/ -4.916e-01 9.349e-02 1.406e-01 3.554e-02 / + CHEB/ -1.800e-01 -1.176e-01 -6.197e-03 3.161e-02 / + CHEB/ 3.231e-02 -2.996e-02 -4.742e-02 -1.863e-02 / + +! Reaction index: Chemkin #330; RMG #14431 +! PDep reaction: PDepNetwork #103 +! Flux pairs: O2(16), C6H7O3(1959); C6H7O(1786), C6H7O3(1959); +O2(16)+C6H7O(1786)(+M)<=>C6H7O3(1959)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.198e+01 6.375e-01 -1.371e-01 2.470e-03 / + CHEB/ -8.337e-01 8.459e-01 -9.871e-02 -3.488e-02 / + CHEB/ -3.915e-01 3.150e-01 4.597e-02 -3.179e-02 / + CHEB/ -1.578e-01 7.335e-02 5.324e-02 -3.995e-03 / + CHEB/ -5.508e-02 -2.231e-03 2.702e-02 7.513e-03 / + CHEB/ -8.869e-03 -2.344e-02 9.424e-03 7.721e-03 / + +! Reaction index: Chemkin #331; RMG #15453 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C6H7O(1325); C3H6(177), C2H4(103); +C3H6(177)+C5H5O(1326)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.793e+00 -1.319e+00 -4.636e-01 -3.128e-02 / + CHEB/ 1.318e+01 9.198e-01 2.449e-01 -4.035e-02 / + CHEB/ 7.008e-01 1.561e-01 7.216e-02 1.346e-02 / + CHEB/ 1.158e-01 1.110e-01 3.188e-02 -3.111e-03 / + CHEB/ -1.382e-02 3.238e-02 2.828e-02 9.155e-03 / + CHEB/ -3.791e-02 -2.244e-02 7.219e-03 1.104e-02 / + +! Reaction index: Chemkin #332; RMG #15454 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C8H10O(1422); C3H6(177), H_rad(19); +C3H6(177)+C5H5O(1326)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.043e+01 -1.664e+00 -9.140e-03 -2.972e-02 / + CHEB/ 1.442e+01 8.765e-01 -1.227e-01 6.114e-02 / + CHEB/ 6.933e-01 3.443e-01 -1.108e-01 -2.177e-02 / + CHEB/ 1.039e-01 1.615e-01 2.141e-02 -4.471e-02 / + CHEB/ -2.494e-03 4.619e-02 5.985e-02 -1.477e-02 / + CHEB/ -2.606e-02 -9.189e-03 2.779e-02 4.973e-03 / + +! Reaction index: Chemkin #333; RMG #15921 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), PB10(22); +C8H13O(1583)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.733e+00 1.419e+00 -3.414e-01 1.742e-02 / + CHEB/ -7.174e-01 1.256e+00 -5.066e-02 -6.493e-02 / + CHEB/ -6.796e-01 5.386e-01 5.012e-02 -1.488e-02 / + CHEB/ -4.042e-01 2.395e-01 4.232e-02 -1.330e-03 / + CHEB/ -2.046e-01 7.503e-02 3.478e-02 -1.691e-03 / + CHEB/ -8.326e-02 -1.719e-03 2.296e-02 -3.600e-05 / + +! Reaction index: Chemkin #334; RMG #15986 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), 2BF(1); +C8H13O(1583)(+M)<=>H_rad(19)+2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.135e+00 -1.606e-01 -3.787e-01 6.114e-03 / + CHEB/ 2.672e+00 1.354e+00 4.653e-02 -6.274e-02 / + CHEB/ -1.959e-01 5.019e-01 1.036e-01 -1.214e-02 / + CHEB/ -2.028e-01 1.540e-01 7.090e-02 2.893e-03 / + CHEB/ -1.473e-01 1.837e-03 3.729e-02 7.825e-03 / + CHEB/ -8.349e-02 -3.967e-02 1.126e-02 7.811e-03 / + +! Reaction index: Chemkin #335; RMG #15868 +! PDep reaction: PDepNetwork #116 +! Flux pairs: 2BF(1), C8H12O(1300); H_rad(19), H_rad(19); +H_rad(19)+2BF(1)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.237e+01 -4.742e-01 -2.264e-01 -5.324e-02 / + CHEB/ 1.969e+01 4.051e-01 1.619e-01 1.095e-02 / + CHEB/ -1.226e+00 7.248e-02 5.748e-02 3.015e-02 / + CHEB/ -4.480e-01 3.445e-03 9.655e-03 1.091e-02 / + CHEB/ -1.766e-01 -1.306e-02 -6.497e-03 -9.157e-04 / + CHEB/ -7.017e-02 -1.195e-02 -7.777e-03 -3.589e-03 / + +! Reaction index: Chemkin #336; RMG #15900 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1300); +C8H13O(1583)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.516e+01 1.545e+00 -2.113e-01 -4.380e-02 / + CHEB/ 1.939e+01 4.054e-01 1.612e-01 1.031e-02 / + CHEB/ -1.389e+00 6.228e-02 4.917e-02 2.467e-02 / + CHEB/ -4.995e-01 -4.216e-03 4.184e-03 7.677e-03 / + CHEB/ -1.871e-01 -1.194e-02 -5.532e-03 -2.982e-04 / + CHEB/ -6.624e-02 -7.239e-03 -4.473e-03 -1.757e-03 / + +! Reaction index: Chemkin #337; RMG #17094 +! PDep reaction: PDepNetwork #189 +! Flux pairs: C6H7O(1912), C6H7O(1325); +C6H7O(1912)(+M)<=>C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.304e+00 6.062e-01 -1.355e-01 5.418e-03 / + CHEB/ 4.176e+00 9.946e-01 -1.849e-01 -7.302e-03 / + CHEB/ 3.811e-02 5.768e-01 -5.176e-02 -2.355e-02 / + CHEB/ -3.738e-01 2.526e-01 1.440e-02 -1.560e-02 / + CHEB/ -2.100e-01 8.190e-02 2.260e-02 -2.590e-03 / + CHEB/ -5.107e-02 1.120e-02 1.387e-02 2.850e-03 / + +! Reaction index: Chemkin #338; RMG #17095 +! PDep reaction: PDepNetwork #189 +! Flux pairs: C6H7O(1912), C6H7O(1785); +C6H7O(1912)(+M)<=>C6H7O(1785)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.000e-01 5.828e-01 -1.307e-01 5.077e-03 / + CHEB/ 5.015e+00 9.635e-01 -1.810e-01 -6.638e-03 / + CHEB/ 3.619e-01 5.694e-01 -5.435e-02 -2.254e-02 / + CHEB/ -2.612e-01 2.561e-01 1.163e-02 -1.571e-02 / + CHEB/ -2.312e-01 8.632e-02 2.187e-02 -3.192e-03 / + CHEB/ -9.609e-02 1.400e-02 1.412e-02 2.556e-03 / + +! Reaction index: Chemkin #339; RMG #17086 +! PDep reaction: PDepNetwork #189 +! Flux pairs: C6H7O(1912), C6H7O(1786); +C6H7O(1912)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.466e+00 2.085e+00 -2.975e-02 1.948e-03 / + CHEB/ 1.156e-01 1.654e-01 -4.954e-02 5.906e-03 / + CHEB/ -2.705e-01 1.328e-01 -3.793e-02 3.450e-03 / + CHEB/ -1.459e-01 9.203e-02 -2.370e-02 9.270e-04 / + CHEB/ -4.790e-02 5.447e-02 -1.170e-02 -8.696e-04 / + CHEB/ -7.783e-03 2.756e-02 -3.939e-03 -1.485e-03 / + +! Reaction index: Chemkin #340; RMG #7687 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), P3-2(60); PB8(20), PC4H9(264); +PB8(20)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.664e-01 4.145e-01 -7.472e-02 -2.196e-04 / + CHEB/ 9.220e+00 6.773e-01 -1.019e-01 -7.278e-03 / + CHEB/ -4.086e-01 3.758e-01 -2.129e-02 -1.286e-02 / + CHEB/ -2.330e-01 1.466e-01 1.951e-02 -8.066e-03 / + CHEB/ -1.268e-01 4.666e-02 2.034e-02 -1.348e-03 / + CHEB/ -7.180e-02 1.661e-02 1.177e-02 9.195e-04 / + +! Reaction index: Chemkin #341; RMG #8928 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), P3-2(60); PB9(21), PC4H9(264); +PB9(21)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.184e+00 -6.069e-01 -1.262e-01 3.014e-02 / + CHEB/ 9.938e+00 1.560e+00 -5.969e-02 -1.315e-02 / + CHEB/ -3.056e-01 5.664e-01 1.044e-02 -3.175e-02 / + CHEB/ -3.199e-01 2.187e-01 3.400e-02 -1.539e-02 / + CHEB/ -1.832e-01 9.700e-02 3.371e-02 -2.029e-04 / + CHEB/ -8.233e-02 1.641e-02 1.713e-02 3.463e-03 / + +! Reaction index: Chemkin #342; RMG #12320 +! PDep reaction: PDepNetwork #114 +! Flux pairs: 2BF(1), P3-2(60); H_rad(19), PC4H9(264); +H_rad(19)+2BF(1)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.317e+00 -1.224e+00 -1.172e-01 -1.259e-03 / + CHEB/ 3.069e+00 9.348e-01 -5.592e-02 -2.517e-02 / + CHEB/ 8.116e-02 2.045e-01 6.347e-02 -9.717e-03 / + CHEB/ -5.882e-02 -2.044e-02 4.177e-02 7.154e-03 / + CHEB/ -7.165e-04 8.963e-04 1.116e-02 5.712e-03 / + CHEB/ -1.309e-02 1.864e-02 5.107e-03 2.116e-03 / + +! Reaction index: Chemkin #343; RMG #13152 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), P3-2(60); C8H13O(1572), PC4H9(264); +C8H13O(1572)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.697e-01 -7.744e-01 -3.441e-01 -2.913e-02 / + CHEB/ 5.585e+00 1.844e+00 6.435e-02 -1.829e-03 / + CHEB/ -4.919e-01 4.889e-01 4.112e-02 -1.532e-02 / + CHEB/ -3.176e-01 1.456e-01 4.414e-02 -6.578e-03 / + CHEB/ -1.151e-01 5.331e-02 3.914e-02 4.398e-03 / + CHEB/ -5.309e-02 -4.392e-03 1.823e-02 5.325e-03 / + +! Reaction index: Chemkin #344; RMG #1023 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), NC3H7O2H(179); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+NC3H7O2(178)<=>O2(16)+NC3H7O2H(179) 1.750000e+10 0.000 -3.275 + +! Reaction index: Chemkin #345; RMG #9410 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -36.0 to -36.0 kJ/mol. +NC3H7O2H(179)+2BF_radical_2(6)<=>NC3H7O2(178)+2BF(1) 2.510000e-11 6.770 -8.600 + +! Reaction index: Chemkin #346; RMG #9411 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_1(4), 2BF(1); +! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -36.0 to -36.0 kJ/mol. +NC3H7O2H(179)+2BF_radical_1(4)<=>NC3H7O2(178)+2BF(1) 2.510000e-11 6.770 -8.600 + +! Reaction index: Chemkin #347; RMG #9412 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_3(8), 2BF(1); +! Estimated using template [ROOH_pri;C_rad/H/OneDeC] for rate rule [ROOH_pri;C_rad/H/CdCs] +! Euclidian distance = 1.0 +! family: H_Abstraction +NC3H7O2H(179)+2BF_radical_3(8)<=>NC3H7O2(178)+2BF(1) 1.730000e-10 6.300 -2.140 + +! Reaction index: Chemkin #348; RMG #9413 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_0(2), 2BF(1); +! Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -36.0 to -36.0 kJ/mol. +NC3H7O2H(179)+2BF_radical_0(2)<=>NC3H7O2(178)+2BF(1) 2.510000e-11 6.770 -8.600 + +! Reaction index: Chemkin #349; RMG #9414 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(10), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +NC3H7O2H(179)+C8H11O(10)<=>NC3H7O2(178)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #350; RMG #9415 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(12), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +NC3H7O2H(179)+C8H11O(12)<=>NC3H7O2(178)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #351; RMG #9416 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(14), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/NonDeO] +! Euclidian distance = 1.4142135623730951 +! family: H_Abstraction +NC3H7O2H(179)+C8H11O(14)<=>NC3H7O2(178)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #352; RMG #10332 +! Template reaction: H_Abstraction +! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_2(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #353; RMG #10333 +! Template reaction: H_Abstraction +! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_1(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #354; RMG #10334 +! Template reaction: H_Abstraction +! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_3(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #355; RMG #10335 +! Template reaction: H_Abstraction +! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_0(2); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_0(2) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #356; RMG #10336 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(10), 2BF(1); +! Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +NC3H7O2H(179)+C8H11O(10)<=>C3H6OOH1-3(195)+2BF(1) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #357; RMG #10337 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(12), 2BF(1); +! Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +NC3H7O2H(179)+C8H11O(12)<=>C3H6OOH1-3(195)+2BF(1) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #358; RMG #10338 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(14), 2BF(1); +! Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +NC3H7O2H(179)+C8H11O(14)<=>C3H6OOH1-3(195)+2BF(1) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #359; RMG #16279 +! PDep reaction: PDepNetwork #50 +! Flux pairs: hydroperoxyl(17), NC3H7O2H(179); NC3H7(175), NC3H7O2H(179); +hydroperoxyl(17)+NC3H7(175)(+M)<=>NC3H7O2H(179)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.109e+01 1.330e-01 -3.579e-02 2.565e-03 / + CHEB/ 1.712e-01 2.489e-01 -6.518e-02 3.860e-03 / + CHEB/ -8.573e-02 2.035e-01 -4.862e-02 8.186e-04 / + CHEB/ -1.001e-01 1.439e-01 -2.820e-02 -2.267e-03 / + CHEB/ -7.242e-02 8.585e-02 -1.043e-02 -3.902e-03 / + CHEB/ -4.162e-02 4.057e-02 9.052e-04 -3.671e-03 / + +! Reaction index: Chemkin #360; RMG #16280 +! PDep reaction: PDepNetwork #50 +! Flux pairs: NC3H7(175), NC3H7O2(178); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+NC3H7(175)(+M)<=>H_rad(19)+NC3H7O2(178)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.005e+00 -1.569e+00 -7.463e-02 1.330e-03 / + CHEB/ 7.317e+00 7.374e-01 -1.070e-01 -6.021e-03 / + CHEB/ 6.066e-01 4.562e-01 -2.396e-02 -1.778e-02 / + CHEB/ -9.068e-04 1.870e-01 3.286e-02 -1.666e-02 / + CHEB/ -7.663e-02 2.550e-02 4.158e-02 -5.371e-03 / + CHEB/ -4.702e-02 -3.201e-02 2.306e-02 4.236e-03 / + +! Reaction index: Chemkin #361; RMG #16281 +! PDep reaction: PDepNetwork #50 +! Flux pairs: NC3H7(175), C3H6OOH1-3(195); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+NC3H7(175)(+M)<=>H_rad(19)+C3H6OOH1-3(195)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.478e+00 -1.386e+00 -1.162e-01 1.186e-02 / + CHEB/ 1.162e+01 8.769e-01 -8.425e-02 -2.227e-02 / + CHEB/ 3.264e-01 3.873e-01 4.713e-02 -3.107e-02 / + CHEB/ -1.817e-02 8.441e-02 6.612e-02 -6.746e-03 / + CHEB/ -5.398e-02 -2.526e-02 3.168e-02 1.037e-02 / + CHEB/ -3.323e-02 -3.806e-02 2.073e-03 1.053e-02 / + +! Reaction index: Chemkin #362; RMG #16678 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), 2BF(1); +C8H12O(1363)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.369e+01 6.903e-01 -6.763e-02 7.505e-03 / + CHEB/ 1.528e+01 1.043e+00 -5.615e-02 -8.774e-04 / + CHEB/ -1.214e+00 4.276e-01 3.645e-02 -6.513e-03 / + CHEB/ -5.665e-01 2.725e-02 3.871e-02 4.793e-03 / + CHEB/ -1.642e-01 -7.570e-02 5.022e-04 9.062e-03 / + CHEB/ -7.487e-03 -3.996e-02 -1.712e-02 3.577e-03 / + +! Reaction index: Chemkin #363; RMG #9082 +! PDep reaction: PDepNetwork #74 +! Flux pairs: NC3H7(175), C8H12O(1363); C5H5O(1326), C8H12O(1363); +NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.907e-01 -9.751e-01 -1.106e-01 1.557e-02 / + CHEB/ 5.181e+00 1.320e+00 -6.154e-02 1.851e-03 / + CHEB/ -3.121e-01 2.883e-01 3.946e-02 6.082e-03 / + CHEB/ -3.420e-01 -8.882e-02 -1.567e-02 1.484e-02 / + CHEB/ -1.072e-01 -3.414e-02 -4.630e-02 9.432e-05 / + CHEB/ -1.403e-02 4.405e-02 -1.951e-02 -9.208e-03 / + +! Reaction index: Chemkin #364; RMG #9380 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), C8H12O(1363); +C8H12O(1334)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.120e+00 5.950e-01 -1.435e-01 -1.144e-02 / + CHEB/ 1.318e+01 9.875e-01 -2.011e-01 -1.847e-02 / + CHEB/ 1.527e-01 5.383e-01 -3.305e-02 -3.775e-03 / + CHEB/ -8.859e-02 1.418e-01 6.832e-02 1.306e-02 / + CHEB/ -1.449e-01 -3.309e-02 5.799e-02 1.690e-02 / + CHEB/ -1.104e-01 -2.810e-02 3.109e-03 5.861e-03 / + +! Reaction index: Chemkin #365; RMG #9527 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), C8H12O(1363); +C8H12O(1300)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.656e+00 2.114e+00 -4.295e-02 8.901e-03 / + CHEB/ 1.532e+00 2.103e-01 -7.690e-02 1.473e-02 / + CHEB/ -1.547e-01 1.661e-01 -5.468e-02 7.478e-03 / + CHEB/ -9.640e-02 1.129e-01 -2.962e-02 2.548e-04 / + CHEB/ -6.099e-02 6.716e-02 -1.060e-02 -3.834e-03 / + CHEB/ -3.695e-02 3.651e-02 -6.554e-04 -4.397e-03 / + +! Reaction index: Chemkin #366; RMG #10839 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), C8H12O(1363); +C8H12O(1732)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.632e+00 1.679e+00 -2.866e-01 -2.694e-02 / + CHEB/ 1.456e-01 7.840e-01 4.578e-02 8.186e-03 / + CHEB/ -1.122e-01 2.129e-01 -3.311e-02 2.799e-02 / + CHEB/ -1.193e-01 1.037e-01 -2.159e-02 -3.703e-03 / + CHEB/ -7.146e-02 7.691e-02 1.197e-02 -1.061e-02 / + CHEB/ -4.728e-02 3.758e-02 1.513e-02 -3.372e-03 / + +! Reaction index: Chemkin #367; RMG #11497 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), C8H12O(1363); +C8H12O(1825)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.774e+00 3.537e-01 -2.143e-01 -4.401e-02 / + CHEB/ 7.093e+00 1.057e+00 -3.443e-02 2.574e-02 / + CHEB/ -5.112e-01 4.792e-01 -4.556e-03 -5.960e-03 / + CHEB/ -2.841e-01 1.612e-01 3.459e-02 -4.634e-03 / + CHEB/ -1.453e-01 2.887e-02 1.832e-02 4.292e-03 / + CHEB/ -7.538e-02 9.598e-03 2.955e-03 6.327e-03 / + +! Reaction index: Chemkin #368; RMG #12077 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), C8H12O(1363); +C8H12O(1354)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.195e+00 2.087e+00 -3.369e-02 7.307e-03 / + CHEB/ 1.320e+00 1.631e-01 -6.200e-02 1.281e-02 / + CHEB/ -1.306e-01 1.352e-01 -4.810e-02 8.230e-03 / + CHEB/ -7.755e-02 9.912e-02 -3.088e-02 3.018e-03 / + CHEB/ -5.199e-02 6.469e-02 -1.566e-02 -8.853e-04 / + CHEB/ -3.334e-02 3.807e-02 -5.382e-03 -2.664e-03 / + +! Reaction index: Chemkin #369; RMG #16684 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), C8H12O(1339); +C8H12O(1363)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.186e+01 1.950e-01 -6.186e-02 1.321e-02 / + CHEB/ 1.534e+01 3.562e-01 -1.076e-01 2.090e-02 / + CHEB/ 7.416e-02 2.733e-01 -6.964e-02 8.747e-03 / + CHEB/ -1.098e-01 1.791e-01 -3.075e-02 -1.735e-03 / + CHEB/ -1.010e-01 1.034e-01 -5.481e-03 -5.885e-03 / + CHEB/ -6.557e-02 5.552e-02 4.501e-03 -4.740e-03 / + +! Reaction index: Chemkin #370; RMG #16299 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C5H5O(2020); NC3H7(175), NC3H7(175); +NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.677e+00 -2.048e+00 -2.225e-01 -3.297e-03 / + CHEB/ 1.232e+01 1.014e+00 4.484e-02 2.116e-02 / + CHEB/ 8.946e-02 1.625e-01 -7.263e-02 5.689e-03 / + CHEB/ -2.641e-01 9.151e-02 -1.798e-02 -3.149e-02 / + CHEB/ -1.341e-01 6.633e-02 3.595e-02 -1.352e-02 / + CHEB/ -2.559e-02 2.615e-02 2.211e-02 2.684e-03 / + +! Reaction index: Chemkin #371; RMG #16330 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2020); +C8H12O(1334)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.715e+01 -9.492e-01 -3.474e-01 6.257e-03 / + CHEB/ 2.134e+01 1.638e+00 -1.207e-02 -4.322e-02 / + CHEB/ -8.953e-02 3.422e-01 9.078e-02 2.721e-02 / + CHEB/ -3.046e-01 -6.792e-02 -1.818e-02 1.133e-03 / + CHEB/ -9.069e-02 1.436e-02 -9.132e-03 -1.188e-02 / + CHEB/ -1.794e-02 5.771e-02 1.044e-02 -7.016e-03 / + +! Reaction index: Chemkin #372; RMG #16361 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2020); +C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.725e+00 3.306e-01 -8.968e-02 1.076e-02 / + CHEB/ 1.018e+01 5.561e-01 -1.319e-01 7.751e-03 / + CHEB/ 1.837e-01 3.327e-01 -4.130e-02 -1.310e-02 / + CHEB/ -2.280e-01 1.382e-01 2.060e-02 -1.922e-02 / + CHEB/ -1.392e-01 4.063e-02 3.192e-02 -1.067e-02 / + CHEB/ -2.556e-02 1.673e-02 1.643e-02 -4.265e-04 / + +! Reaction index: Chemkin #373; RMG #16392 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2020); +C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.438e+00 6.247e-02 -2.666e-01 -3.509e-02 / + CHEB/ 5.607e+00 9.854e-01 1.368e-02 2.386e-02 / + CHEB/ 3.974e-01 2.814e-01 -3.416e-02 -7.804e-03 / + CHEB/ -2.523e-01 9.164e-02 2.473e-02 -2.534e-02 / + CHEB/ -1.488e-01 3.398e-02 4.113e-02 -6.555e-03 / + CHEB/ -3.328e-02 1.655e-02 1.521e-02 4.331e-03 / + +! Reaction index: Chemkin #374; RMG #16423 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2020); +C8H12O(1825)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.764e+00 -4.753e-01 -3.456e-01 -3.158e-02 / + CHEB/ 1.776e+01 9.941e-01 7.577e-02 4.805e-03 / + CHEB/ -1.151e-01 2.399e-01 -4.694e-03 3.176e-02 / + CHEB/ -2.958e-01 8.946e-02 -1.373e-02 -1.716e-03 / + CHEB/ -2.159e-01 6.274e-02 8.876e-03 -1.397e-02 / + CHEB/ -8.649e-02 3.483e-02 1.268e-02 -5.095e-03 / + +! Reaction index: Chemkin #375; RMG #16454 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2020); +C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.493e+00 3.016e-01 -8.503e-02 1.130e-02 / + CHEB/ 1.232e+01 5.126e-01 -1.286e-01 1.010e-02 / + CHEB/ 2.344e-02 3.183e-01 -4.756e-02 -1.003e-02 / + CHEB/ -2.405e-01 1.430e-01 1.179e-02 -1.790e-02 / + CHEB/ -1.369e-01 4.856e-02 2.724e-02 -1.168e-02 / + CHEB/ -2.502e-02 2.004e-02 1.631e-02 -2.085e-03 / + +! Reaction index: Chemkin #376; RMG #16485 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2020); +C8H12O(1339)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.611e+01 -1.369e+00 -1.656e-01 2.988e-02 / + CHEB/ 2.760e+01 1.005e+00 -2.142e-01 2.117e-02 / + CHEB/ 5.123e-02 5.384e-01 -3.638e-02 -2.095e-02 / + CHEB/ -3.303e-01 1.945e-01 5.149e-02 -2.468e-02 / + CHEB/ -2.213e-01 5.704e-02 4.447e-02 -6.822e-03 / + CHEB/ -8.369e-02 3.366e-02 1.104e-02 4.863e-03 / + +! Reaction index: Chemkin #377; RMG #16583 +! Template reaction: Disproportionation +! Flux pairs: NC3H7O2(178), NC3H7O2H(179); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +NC3H7O2(178)+PB8(20)<=>NC3H7O2H(179)+2BF(1) 1.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #378; RMG #16586 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C3H6OOH1-3(195)+PB8(20)<=>NC3H7O2H(179)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #379; RMG #16587 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); NC3H7O2(178), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7O2(178)+PB9(21)<=>NC3H7O2H(179)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #380; RMG #16590 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C3H6OOH1-3(195)+PB9(21)<=>NC3H7O2H(179)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #381; RMG #16591 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); NC3H7O2(178), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7O2(178)+PB10(22)<=>NC3H7O2H(179)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #382; RMG #16594 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C3H6OOH1-3(195)+PB10(22)<=>NC3H7O2H(179)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #383; RMG #16601 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C3H6OOH1-3(195)<=>O2(16)+NC3H7O2H(179) 3.062323e+00 3.295 9.354 + +! Reaction index: Chemkin #384; RMG #16610 +! PDep reaction: PDepNetwork #177 +! Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), NC3H7O2(178); +NC3H7O2H(179)(+M)<=>H_rad(19)+NC3H7O2(178)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.061e+01 2.743e-01 -6.394e-02 3.868e-03 / + CHEB/ 2.584e+01 4.907e-01 -1.057e-01 2.523e-03 / + CHEB/ -2.560e-01 3.515e-01 -5.676e-02 -6.848e-03 / + CHEB/ -1.920e-01 1.977e-01 -1.100e-02 -1.163e-02 / + CHEB/ -1.042e-01 8.000e-02 1.370e-02 -9.407e-03 / + CHEB/ -4.278e-02 1.355e-02 1.792e-02 -3.803e-03 / + +! Reaction index: Chemkin #385; RMG #16611 +! PDep reaction: PDepNetwork #177 +! Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), C3H6OOH1-3(195); +NC3H7O2H(179)(+M)<=>H_rad(19)+C3H6OOH1-3(195)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.650e+01 4.985e-01 -1.168e-01 1.320e-02 / + CHEB/ 3.095e+01 7.388e-01 -1.130e-01 -1.502e-02 / + CHEB/ -4.045e-01 3.767e-01 5.475e-03 -3.097e-02 / + CHEB/ -2.275e-01 1.281e-01 4.466e-02 -1.659e-02 / + CHEB/ -9.510e-02 1.289e-02 3.372e-02 2.903e-04 / + CHEB/ -2.664e-02 -2.137e-02 1.304e-02 6.764e-03 / + +! Reaction index: Chemkin #386; RMG #16615 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2020); +C8H12O(1363)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.444e+01 2.014e-01 -7.006e-02 1.341e-02 / + CHEB/ 2.272e+01 3.495e-01 -1.128e-01 1.711e-02 / + CHEB/ -3.271e-01 2.339e-01 -5.734e-02 -1.044e-04 / + CHEB/ -1.568e-01 1.235e-01 -1.120e-02 -1.054e-02 / + CHEB/ -7.626e-02 5.614e-02 8.560e-03 -1.031e-02 / + CHEB/ -4.151e-02 2.837e-02 8.632e-03 -4.858e-03 / + +! Reaction index: Chemkin #387; RMG #1015 +! Library reaction: CurranPentane +! Flux pairs: NC3H7(175), NC3H7O(261); hydroperoxyl(17), OH_rad(18); +hydroperoxyl(17)+NC3H7(175)<=>OH_rad(18)+NC3H7O(261) 7.000000e+12 0.000 -1.000 + +! Reaction index: Chemkin #388; RMG #1046 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7O2(178), O2(16); NC3H7O2(178), NC3H7O(261); +NC3H7O2(178)+NC3H7O2(178)=>O2(16)+NC3H7O(261)+NC3H7O(261) 1.400000e+16 -1.610 1.860 + +! Reaction index: Chemkin #389; RMG #1056 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7(175), NC3H7O(261); +NC3H7(175)+NC3H7O2(178)<=>NC3H7O(261)+NC3H7O(261) 7.000000e+12 0.000 -1.000 + +! Reaction index: Chemkin #390; RMG #1058 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2H(179), OH_rad(18); NC3H7O2H(179), NC3H7O(261); +! +! Ea raised from 177.8 to 178.9 kJ/mol to match endothermicity of reaction. +NC3H7O2H(179)<=>OH_rad(18)+NC3H7O(261) 1.500000e+16 0.000 42.755 + +! Reaction index: Chemkin #391; RMG #16681 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), C8H12O(1331); +C8H12O(1363)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.830e+01 1.538e+00 -3.230e-01 -2.664e-02 / + CHEB/ 2.418e+01 1.182e+00 1.657e-01 3.588e-02 / + CHEB/ -2.304e-01 1.230e-01 -5.168e-02 2.913e-02 / + CHEB/ -1.863e-01 4.709e-02 -4.907e-02 -1.616e-02 / + CHEB/ -5.677e-02 5.940e-02 3.957e-04 -1.852e-02 / + CHEB/ -1.521e-02 4.091e-02 1.425e-02 -5.475e-03 / + +! Reaction index: Chemkin #392; RMG #16683 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), C8H12O(1531); +C8H12O(1363)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.092e+01 2.125e+00 -4.539e-02 9.002e-03 / + CHEB/ 1.726e+01 2.314e-01 -8.092e-02 1.471e-02 / + CHEB/ 1.280e-01 1.814e-01 -5.667e-02 6.979e-03 / + CHEB/ -3.832e-02 1.217e-01 -2.956e-02 -5.885e-04 / + CHEB/ -6.032e-02 7.096e-02 -9.329e-03 -4.669e-03 / + CHEB/ -3.819e-02 3.743e-02 8.675e-04 -4.932e-03 / + +! Reaction index: Chemkin #393; RMG #16685 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(1347); +C8H12O(1363)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.599e+01 2.649e-01 -8.234e-02 1.316e-02 / + CHEB/ 2.455e+01 4.508e-01 -1.257e-01 1.342e-02 / + CHEB/ 2.369e-02 2.836e-01 -5.103e-02 -6.974e-03 / + CHEB/ -7.255e-02 1.338e-01 4.113e-03 -1.597e-02 / + CHEB/ -6.094e-02 5.214e-02 2.051e-02 -1.155e-02 / + CHEB/ -3.915e-02 2.544e-02 1.321e-02 -3.186e-03 / + +! Reaction index: Chemkin #394; RMG #16686 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), C2H5(127); C8H12O(1363), C6H7O(1325); +C8H12O(1363)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.118e+01 -7.429e-01 -1.609e-01 2.228e-02 / + CHEB/ 2.012e+01 1.299e+00 -1.873e-02 -8.631e-03 / + CHEB/ -3.148e-01 1.513e-01 3.065e-02 1.809e-02 / + CHEB/ -2.923e-01 -6.083e-02 -5.214e-02 1.064e-02 / + CHEB/ -1.000e-01 3.167e-02 -3.845e-02 -1.299e-02 / + CHEB/ -2.855e-02 5.981e-02 3.308e-03 -1.129e-02 / + +! Reaction index: Chemkin #395; RMG #16688 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_2(6); +C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.680e+01 -4.067e-01 -2.203e-01 1.726e-02 / + CHEB/ 2.293e+01 1.132e+00 5.580e-02 -6.966e-03 / + CHEB/ -4.225e-02 1.163e-01 -2.774e-02 2.927e-02 / + CHEB/ -1.571e-01 2.370e-02 -6.054e-02 -1.143e-02 / + CHEB/ -7.174e-02 6.830e-02 -3.916e-03 -2.065e-02 / + CHEB/ -3.378e-02 5.099e-02 1.959e-02 -5.216e-03 / + +! Reaction index: Chemkin #396; RMG #16689 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_1(4); +C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.669e+01 -4.526e-01 -2.144e-01 1.965e-02 / + CHEB/ 2.252e+01 1.168e+00 4.678e-02 -1.013e-02 / + CHEB/ -8.451e-02 1.158e-01 -1.870e-02 2.906e-02 / + CHEB/ -1.754e-01 1.393e-02 -6.234e-02 -8.224e-03 / + CHEB/ -7.504e-02 6.699e-02 -8.315e-03 -2.076e-02 / + CHEB/ -3.337e-02 5.319e-02 1.894e-02 -6.221e-03 / + +! Reaction index: Chemkin #397; RMG #16690 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_3(8); +C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.272e+01 -8.184e-01 -1.400e-01 1.912e-02 / + CHEB/ 1.986e+01 1.359e+00 -4.649e-02 -3.546e-03 / + CHEB/ -1.654e-01 2.063e-01 3.507e-02 1.160e-02 / + CHEB/ -2.529e-01 -7.360e-02 -4.109e-02 1.212e-02 / + CHEB/ -7.730e-02 1.952e-02 -4.348e-02 -9.594e-03 / + CHEB/ -1.719e-02 6.432e-02 -1.930e-03 -1.212e-02 / + +! Reaction index: Chemkin #398; RMG #16691 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_0(2); +C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.731e+01 -3.466e-01 -2.256e-01 1.344e-02 / + CHEB/ 2.326e+01 1.090e+00 6.342e-02 -1.480e-03 / + CHEB/ -3.909e-02 1.187e-01 -3.896e-02 2.815e-02 / + CHEB/ -1.504e-01 3.628e-02 -5.697e-02 -1.557e-02 / + CHEB/ -7.283e-02 6.990e-02 2.028e-03 -2.020e-02 / + CHEB/ -3.635e-02 4.802e-02 2.037e-02 -3.927e-03 / + +! Reaction index: Chemkin #399; RMG #16692 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(10); +C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.683e+01 2.519e-01 -1.423e-01 -3.772e-04 / + CHEB/ 2.832e+01 5.735e-01 -8.436e-02 3.072e-02 / + CHEB/ -3.440e-01 2.842e-01 -3.124e-02 -1.123e-02 / + CHEB/ -4.586e-02 7.332e-02 -2.775e-03 -2.725e-02 / + CHEB/ -9.190e-02 5.238e-02 3.000e-02 -7.485e-03 / + CHEB/ -6.185e-02 3.010e-02 1.370e-02 1.049e-03 / + +! Reaction index: Chemkin #400; RMG #16693 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(12); +C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.069e+01 3.205e-01 -1.009e-01 1.768e-02 / + CHEB/ 2.747e+01 4.971e-01 -1.273e-01 8.146e-03 / + CHEB/ -2.400e-01 2.874e-01 -3.834e-02 -1.326e-02 / + CHEB/ -1.224e-01 1.192e-01 1.749e-02 -1.869e-02 / + CHEB/ -7.516e-02 4.446e-02 2.448e-02 -9.824e-03 / + CHEB/ -4.807e-02 2.606e-02 1.145e-02 -8.373e-04 / + +! Reaction index: Chemkin #401; RMG #16694 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(14); +C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.514e+01 1.890e-01 -1.817e-01 -2.050e-02 / + CHEB/ 2.845e+01 6.164e-01 -5.636e-02 4.426e-02 / + CHEB/ -2.903e-01 2.955e-01 -2.375e-02 -6.930e-03 / + CHEB/ -3.471e-02 7.642e-02 -1.005e-03 -2.580e-02 / + CHEB/ -9.121e-02 4.892e-02 2.755e-02 -8.734e-03 / + CHEB/ -6.210e-02 2.638e-02 1.130e-02 -1.898e-04 / + +! Reaction index: Chemkin #402; RMG #264 +! Library reaction: CurranPentane +! Flux pairs: R1_44(40), CH2O(86); O2(16), OH_rad(18); +O2(16)+R1_44(40)<=>OH_rad(18)+CH2O(86) 2.641000e+00 3.283 8.105 + +! Reaction index: Chemkin #403; RMG #415 +! Library reaction: CurranPentane +! Flux pairs: C2H4(103), CH2O(86); OH_rad(18), R1_44(40); +OH_rad(18)+C2H4(103)<=>CH2O(86)+R1_44(40) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 5.350e+00 2.920 -1.733 / + PLOG/ 0.025000 3.190e+01 2.710 -1.172 / + PLOG/ 0.100000 5.550e+02 2.360 -0.181 / + PLOG/ 1.000000 1.780e+05 1.680 2.060 / + PLOG/ 10.000000 2.370e+09 0.560 6.007 / + PLOG/ 100.000000 2.760e+13 -0.500 11.455 / + +! Reaction index: Chemkin #404; RMG #705 +! Library reaction: CurranPentane +! Flux pairs: C3H6OOH1-3(195), OH_rad(18); C3H6OOH1-3(195), CH2O(86); C3H6OOH1-3(195), C2H4(103); +C3H6OOH1-3(195)=>OH_rad(18)+CH2O(86)+C2H4(103) 2.890000e+09 1.300 26.700 + +! Reaction index: Chemkin #405; RMG #1060 +! Library reaction: CurranPentane +! Flux pairs: CH2O(86), NC3H7O(261); C2H5(127), NC3H7O(261); +CH2O(86)+C2H5(127)<=>NC3H7O(261) 1.000000e+11 0.000 3.496 + +! Reaction index: Chemkin #406; RMG #4292 +! Library reaction: JetSurF2.0 +! Flux pairs: C2H5(127), CH2O(86); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), R1_44(40); +hydroperoxyl(17)+C2H5(127)<=>OH_rad(18)+CH2O(86)+R1_44(40) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #407; RMG #4318 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(175), C2H5(127); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); +hydroperoxyl(17)+NC3H7(175)<=>OH_rad(18)+CH2O(86)+C2H5(127) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #408; RMG #4349 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(264), NC3H7(175); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); +hydroperoxyl(17)+PC4H9(264)<=>OH_rad(18)+CH2O(86)+NC3H7(175) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #409; RMG #17038 +! PDep reaction: PDepNetwork #185 +! Flux pairs: 2BF(1), C8H12O(1334); OH_rad(18), OH_rad(18); +OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1334)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.178e+01 -6.109e-04 -4.261e-04 -2.403e-04 / + CHEB/ 2.557e+01 -4.625e-04 -3.225e-04 -1.818e-04 / + CHEB/ 1.573e-01 -1.432e-04 -9.979e-05 -5.622e-05 / + CHEB/ -1.855e-02 -1.391e-05 -9.678e-06 -5.435e-06 / + CHEB/ -3.225e-02 2.684e-05 1.872e-05 1.056e-05 / + CHEB/ -1.899e-02 2.964e-05 2.066e-05 1.164e-05 / + +! Reaction index: Chemkin #410; RMG #17039 +! PDep reaction: PDepNetwork #185 +! Flux pairs: 2BF(1), C8H12O(1300); OH_rad(18), OH_rad(18); +OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.128e+01 -8.565e-03 -5.623e-03 -3.011e-03 / + CHEB/ 2.568e+01 -7.422e-03 -5.427e-03 -3.078e-03 / + CHEB/ 2.967e-01 -2.783e-03 -1.935e-03 -1.122e-03 / + CHEB/ 5.485e-02 2.120e-03 1.466e-03 8.146e-04 / + CHEB/ -1.278e-02 3.372e-03 2.314e-03 1.279e-03 / + CHEB/ -8.038e-03 2.132e-03 1.471e-03 8.062e-04 / + +! Reaction index: Chemkin #411; RMG #17040 +! PDep reaction: PDepNetwork #185 +! Flux pairs: 2BF(1), C8H12O(1363); OH_rad(18), OH_rad(18); +OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1363)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.977e+01 -5.306e-04 -3.701e-04 -2.088e-04 / + CHEB/ 3.785e+01 -4.165e-04 -2.904e-04 -1.638e-04 / + CHEB/ 6.419e-01 -1.223e-04 -8.523e-05 -4.803e-05 / + CHEB/ 1.140e-01 -6.515e-06 -4.529e-06 -2.538e-06 / + CHEB/ 2.059e-03 2.497e-05 1.741e-05 9.818e-06 / + CHEB/ -8.863e-03 2.392e-05 1.667e-05 9.395e-06 / + +! Reaction index: Chemkin #412; RMG #17041 +! PDep reaction: PDepNetwork #185 +! Flux pairs: 2BF(1), C8H12O(1339); OH_rad(18), OH_rad(18); +OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1339)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.769e+01 -4.842e-04 -3.377e-04 -1.905e-04 / + CHEB/ 5.295e+01 -3.764e-04 -2.625e-04 -1.480e-04 / + CHEB/ 5.630e-01 -1.065e-04 -7.428e-05 -4.186e-05 / + CHEB/ 1.076e-01 -3.400e-06 -2.360e-06 -1.319e-06 / + CHEB/ 8.701e-03 2.274e-05 1.586e-05 8.944e-06 / + CHEB/ -5.061e-03 2.070e-05 1.443e-05 8.136e-06 / + +! Reaction index: Chemkin #413; RMG #113859 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), 2BF_radical_3(8); C6H6O(1445), 2BF_radical_3(8); +C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.108e+00 2.434e-01 -6.426e-02 2.377e-03 / + CHEB/ 1.184e+00 4.364e-01 -1.094e-01 1.320e-03 / + CHEB/ -5.431e-02 3.122e-01 -6.444e-02 -5.685e-03 / + CHEB/ -9.799e-02 1.742e-01 -1.962e-02 -1.002e-02 / + CHEB/ -5.907e-02 7.192e-02 6.255e-03 -8.787e-03 / + CHEB/ -2.620e-02 1.965e-02 1.192e-02 -4.262e-03 / + +! Reaction index: Chemkin #414; RMG #113857 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), 2BF_radical_0(2); C6H6O(1445), 2BF_radical_0(2); +C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.728e+00 -1.116e+00 -5.335e-01 -2.875e-02 / + CHEB/ 7.075e+00 1.280e+00 6.107e-02 -2.269e-02 / + CHEB/ 4.949e-01 5.650e-01 -2.283e-02 -2.230e-02 / + CHEB/ -4.580e-02 3.412e-01 2.677e-02 -1.335e-02 / + CHEB/ -1.197e-01 1.036e-01 3.760e-02 -9.419e-03 / + CHEB/ -7.714e-02 -1.294e-02 2.651e-02 -3.377e-03 / + +! Reaction index: Chemkin #415; RMG #113858 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), 2BF_radical_1(4); C6H6O(1445), 2BF_radical_1(4); +C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.871e+00 -3.784e-01 -3.704e-01 -6.494e-02 / + CHEB/ 7.454e+00 1.025e+00 6.236e-02 8.789e-03 / + CHEB/ 4.355e-01 3.665e-01 -3.549e-02 2.602e-02 / + CHEB/ 1.304e-02 2.499e-01 -8.547e-03 -1.088e-02 / + CHEB/ -1.451e-01 1.162e-01 2.399e-02 -1.919e-02 / + CHEB/ -1.077e-01 8.988e-03 2.318e-02 -1.025e-02 / + +! Reaction index: Chemkin #416; RMG #113856 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), 2BF_radical_2(6); C6H6O(1445), 2BF_radical_2(6); +C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.729e+00 -3.929e-02 -1.912e-01 -5.037e-02 / + CHEB/ 3.019e+00 4.543e-01 -4.738e-02 2.683e-02 / + CHEB/ 9.617e-02 3.383e-01 -5.617e-02 1.038e-02 / + CHEB/ -7.361e-02 2.505e-01 -2.634e-02 -7.694e-04 / + CHEB/ -9.608e-02 1.250e-01 -1.135e-02 -1.125e-02 / + CHEB/ -5.543e-02 3.886e-02 3.154e-03 -1.343e-02 / + +! Reaction index: Chemkin #417; RMG #8557 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C2H5(127); C8H11O(10), C6H6O(1445); +C8H11O(10)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.307e-01 -2.961e-01 -3.594e-01 -8.083e-02 / + CHEB/ 5.583e+00 8.114e-01 2.986e-02 4.374e-02 / + CHEB/ 2.002e-01 4.310e-01 -3.921e-02 1.004e-02 / + CHEB/ -6.410e-02 2.491e-01 -6.402e-03 -1.211e-02 / + CHEB/ -8.832e-02 8.412e-02 1.094e-02 -2.015e-02 / + CHEB/ -7.261e-02 8.150e-03 2.036e-02 -1.394e-02 / + +! Reaction index: Chemkin #418; RMG #8698 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C2H5(127); C8H11O(12), C6H6O(1445); +C8H11O(12)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.887e-02 -1.019e+00 -4.576e-01 -9.390e-02 / + CHEB/ 6.354e+00 1.632e+00 1.994e-02 1.521e-02 / + CHEB/ 4.021e-01 3.062e-01 3.289e-02 1.635e-02 / + CHEB/ -3.015e-02 1.672e-01 -8.202e-03 3.219e-04 / + CHEB/ -2.034e-01 1.068e-01 9.571e-03 -1.509e-02 / + CHEB/ -1.319e-01 2.784e-02 2.627e-02 -9.745e-03 / + +! Reaction index: Chemkin #419; RMG #8836 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C2H5(127); C8H11O(14), C6H6O(1445); +C8H11O(14)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.188e+00 -1.262e+00 -2.004e-01 -2.701e-02 / + CHEB/ 6.097e+00 1.479e+00 -1.084e-01 1.554e-02 / + CHEB/ 1.064e-01 7.323e-01 -3.385e-02 -3.035e-02 / + CHEB/ -3.639e-01 2.404e-01 2.623e-02 -1.790e-02 / + CHEB/ -2.835e-01 4.599e-02 2.563e-02 4.546e-03 / + CHEB/ -8.474e-02 1.561e-02 8.010e-03 8.125e-03 / + +! Reaction index: Chemkin #420; RMG #9858 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H6O(1445); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C6H7O(1325)<=>hydroperoxyl(17)+C6H6O(1445) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #421; RMG #9893 +! PDep reaction: PDepNetwork #90 +! Flux pairs: C6H7O(1325), H_rad(19); C6H7O(1325), C6H6O(1445); +C6H7O(1325)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.088e+00 2.743e-01 -9.277e-02 1.479e-02 / + CHEB/ 1.003e+01 3.677e-01 -8.519e-02 -6.855e-03 / + CHEB/ -1.129e-01 2.441e-01 -3.511e-02 -1.180e-02 / + CHEB/ -1.499e-01 1.906e-01 -2.562e-02 -5.413e-03 / + CHEB/ -1.085e-01 1.118e-01 -3.003e-03 -7.043e-03 / + CHEB/ -4.841e-02 3.030e-02 1.598e-02 -6.070e-03 / + +! Reaction index: Chemkin #422; RMG #10060 +! PDep reaction: PDepNetwork #92 +! Flux pairs: C6H7O(1785), H_rad(19); C6H7O(1785), C6H6O(1445); +C6H7O(1785)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.259e+00 2.732e-01 -9.448e-02 1.622e-02 / + CHEB/ 1.107e+01 3.697e-01 -8.993e-02 -4.178e-03 / + CHEB/ 4.816e-03 2.436e-01 -3.673e-02 -1.151e-02 / + CHEB/ -9.561e-02 1.861e-01 -2.426e-02 -6.456e-03 / + CHEB/ -1.357e-01 1.080e-01 -1.683e-03 -7.921e-03 / + CHEB/ -9.201e-02 2.999e-02 1.614e-02 -6.522e-03 / + +! Reaction index: Chemkin #423; RMG #11250 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +O2(16)+C6H7O(1786)<=>hydroperoxyl(17)+C6H6O(1445) 4.338000e+13 0.000 22.973 + +! Reaction index: Chemkin #424; RMG #11260 +! PDep reaction: PDepNetwork #99 +! Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(1445); +C6H7O(1786)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.174e+00 1.645e-01 -4.905e-02 3.737e-03 / + CHEB/ 1.525e+01 3.001e-01 -8.706e-02 5.029e-03 / + CHEB/ -5.760e-02 2.236e-01 -5.870e-02 -3.660e-04 / + CHEB/ -8.244e-02 1.307e-01 -2.642e-02 -4.864e-03 / + CHEB/ -4.690e-02 5.769e-02 -4.539e-03 -5.722e-03 / + CHEB/ -1.995e-02 1.889e-02 3.674e-03 -3.905e-03 / + +! Reaction index: Chemkin #425; RMG #113855 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), C8H11O(1433); C6H6O(1445), C8H11O(1433); +C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.988e+00 1.950e-01 -5.601e-02 5.332e-03 / + CHEB/ 2.666e+00 3.546e-01 -1.111e-01 6.146e-03 / + CHEB/ -2.171e-02 2.978e-01 -8.591e-02 -1.655e-03 / + CHEB/ -1.075e-01 2.143e-01 -4.881e-02 -9.924e-03 / + CHEB/ -8.485e-02 1.244e-01 -1.233e-02 -1.463e-02 / + CHEB/ -4.564e-02 5.172e-02 1.113e-02 -1.313e-02 / + +! Reaction index: Chemkin #426; RMG #113863 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), C8H11O(1442); C6H6O(1445), C8H11O(1442); +C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.774e+00 1.358e-01 -7.828e-02 -2.104e-03 / + CHEB/ 3.842e+00 3.328e-01 -1.091e-01 2.849e-03 / + CHEB/ 4.016e-01 2.973e-01 -7.739e-02 2.997e-04 / + CHEB/ -4.277e-02 2.185e-01 -4.515e-02 -7.237e-03 / + CHEB/ -1.314e-01 1.278e-01 -1.371e-02 -1.177e-02 / + CHEB/ -7.811e-02 5.413e-02 7.778e-03 -1.140e-02 / + +! Reaction index: Chemkin #427; RMG #14438 +! PDep reaction: PDepNetwork #103 +! Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); +O2(16)+C6H7O(1786)(+M)<=>hydroperoxyl(17)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.466e+00 -9.075e-01 -2.571e-01 6.465e-04 / + CHEB/ 3.879e+00 6.555e-01 6.219e-02 -6.846e-02 / + CHEB/ 2.449e-01 9.092e-02 8.398e-02 7.895e-03 / + CHEB/ 9.202e-02 4.427e-02 2.485e-02 1.214e-02 / + CHEB/ 1.701e-02 1.397e-02 9.902e-03 5.156e-03 / + CHEB/ -1.206e-02 -1.143e-02 1.181e-03 4.302e-03 / + +! Reaction index: Chemkin #428; RMG #30975 +! PDep reaction: PDepNetwork #317 +! Flux pairs: hydroperoxyl(17), C6H7O3(1959); C6H6O(1445), C6H7O3(1959); +hydroperoxyl(17)+C6H6O(1445)(+M)<=>C6H7O3(1959)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.896e+00 1.038e+00 -2.555e-01 7.118e-03 / + CHEB/ 2.937e+00 6.648e-01 4.890e-02 -7.007e-02 / + CHEB/ 2.461e-02 1.257e-01 8.507e-02 -8.314e-05 / + CHEB/ -4.961e-02 5.486e-02 2.927e-02 1.075e-02 / + CHEB/ -3.568e-02 1.188e-02 1.184e-02 6.504e-03 / + CHEB/ -4.427e-03 -1.467e-02 1.937e-03 5.429e-03 / + +! Reaction index: Chemkin #429; RMG #113876 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C5H5O(1326); C2H5(127), C3H6(177); +C2H5(127)+C6H6O(1445)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.491e+00 -2.241e+00 -3.549e-01 -6.477e-02 / + CHEB/ 8.656e+00 1.095e+00 5.984e-02 1.359e-02 / + CHEB/ 5.965e-01 3.672e-01 -4.186e-02 1.343e-02 / + CHEB/ 1.230e-01 2.325e-01 6.681e-03 -2.187e-02 / + CHEB/ -3.020e-02 8.933e-02 4.130e-02 -1.859e-02 / + CHEB/ -5.555e-02 -1.020e-02 2.904e-02 -4.551e-03 / + +! Reaction index: Chemkin #430; RMG #17096 +! PDep reaction: PDepNetwork #189 +! Flux pairs: C6H7O(1912), H_rad(19); C6H7O(1912), C6H6O(1445); +C6H7O(1912)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.560e+00 2.806e-01 -7.475e-02 3.447e-03 / + CHEB/ 6.262e+00 4.960e-01 -1.237e-01 1.899e-03 / + CHEB/ 2.223e-01 3.276e-01 -6.410e-02 -8.806e-03 / + CHEB/ -2.268e-01 1.470e-01 -9.130e-03 -1.347e-02 / + CHEB/ -1.265e-01 3.246e-02 1.464e-02 -9.368e-03 / + CHEB/ -1.220e-02 -6.153e-03 1.310e-02 -2.907e-03 / + +! Reaction index: Chemkin #431; RMG #6273 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), CHCHO(145); 2BF(1), C#CCCCC(1348); +2BF(1)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.717e+01 7.439e-01 -1.429e-01 1.000e-02 / + CHEB/ 3.352e+01 7.629e-01 -2.715e-02 -2.780e-02 / + CHEB/ -4.246e-01 3.937e-01 2.682e-02 -2.025e-02 / + CHEB/ -2.306e-01 5.252e-02 5.430e-02 -4.491e-03 / + CHEB/ -5.457e-02 -5.499e-02 2.568e-02 8.159e-03 / + CHEB/ 1.245e-02 -5.090e-02 -1.497e-03 9.070e-03 / + +! Reaction index: Chemkin #432; RMG #9067 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C#CCCCC(1348); NC3H7(175), CHCHO(145); +NC3H7(175)+C5H5O(1326)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.193e+00 -3.510e-01 -1.484e-01 -2.353e-02 / + CHEB/ 1.125e+01 4.643e-01 1.829e-01 1.859e-02 / + CHEB/ -1.337e-01 -7.441e-02 -7.304e-03 1.654e-02 / + CHEB/ -9.012e-02 -5.864e-02 -3.365e-02 -9.988e-03 / + CHEB/ -3.113e-02 9.061e-03 -1.140e-03 -5.152e-03 / + CHEB/ -7.765e-03 1.166e-02 7.057e-03 2.313e-03 / + +! Reaction index: Chemkin #433; RMG #9365 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), CHCHO(145); C8H12O(1334), C#CCCCC(1348); +C8H12O(1334)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.413e+01 8.540e-01 -1.665e-01 1.907e-02 / + CHEB/ 1.923e+01 9.198e-01 -1.064e-02 -5.177e-02 / + CHEB/ -4.658e-01 2.259e-01 9.379e-02 -1.706e-02 / + CHEB/ -1.819e-01 -4.929e-02 4.790e-02 1.766e-02 / + CHEB/ -6.047e-02 -4.970e-02 -4.663e-03 1.436e-02 / + CHEB/ -3.540e-02 1.845e-03 -1.268e-02 -6.602e-04 / + +! Reaction index: Chemkin #434; RMG #9533 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), CHCHO(145); C8H12O(1300), C#CCCCC(1348); +C8H12O(1300)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.265e+00 2.000e+00 -4.711e-05 6.390e-06 / + CHEB/ 9.112e+00 1.643e-04 1.482e-05 -2.472e-05 / + CHEB/ -5.772e-02 7.169e-05 5.017e-05 1.691e-05 / + CHEB/ -1.541e-02 -3.267e-05 -2.213e-06 1.051e-05 / + CHEB/ -5.561e-03 -3.147e-05 -2.128e-05 -8.639e-06 / + CHEB/ -1.992e-03 -1.980e-06 -5.549e-06 -6.019e-06 / + +! Reaction index: Chemkin #435; RMG #10824 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), CHCHO(145); C8H12O(1732), C#CCCCC(1348); +C8H12O(1732)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.735e-01 1.174e+00 -1.866e-01 9.047e-03 / + CHEB/ 4.884e+00 8.838e-01 1.082e-01 -5.597e-02 / + CHEB/ 3.449e-01 1.217e-02 8.682e-02 2.138e-02 / + CHEB/ -5.285e-02 -1.182e-01 -1.884e-02 2.007e-02 / + CHEB/ -1.433e-02 -2.373e-02 -2.741e-02 -6.129e-03 / + CHEB/ 1.314e-02 2.242e-02 3.155e-04 -7.558e-03 / + +! Reaction index: Chemkin #436; RMG #11483 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), CHCHO(145); C8H12O(1825), C#CCCCC(1348); +C8H12O(1825)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.479e+01 6.445e-01 -3.891e-01 -2.181e-02 / + CHEB/ 1.926e+01 1.338e+00 2.451e-01 -6.157e-02 / + CHEB/ -3.596e-02 3.118e-02 1.146e-01 3.925e-02 / + CHEB/ -2.220e-01 -1.156e-01 -1.021e-02 2.446e-02 / + CHEB/ -1.599e-01 4.061e-04 -1.499e-02 -1.650e-03 / + CHEB/ -8.105e-02 3.316e-02 5.369e-03 -4.115e-03 / + +! Reaction index: Chemkin #437; RMG #12163 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), CHCHO(145); C8H12O(1354), C#CCCCC(1348); +C8H12O(1354)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.295e+01 9.303e-01 -2.888e-01 2.594e-03 / + CHEB/ 1.364e+01 1.099e+00 1.687e-01 -8.778e-02 / + CHEB/ -5.722e-02 2.914e-02 1.265e-01 6.226e-02 / + CHEB/ -2.098e-01 -1.325e-01 -3.068e-02 1.387e-02 / + CHEB/ -6.164e-02 -4.077e-03 -1.969e-02 -7.566e-03 / + CHEB/ -2.263e-03 3.499e-02 1.000e-02 -1.549e-03 / + +! Reaction index: Chemkin #438; RMG #14844 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), CHCHO(145); C8H12O(1339), C#CCCCC(1348); +C8H12O(1339)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.788e+01 3.507e-01 -9.546e-02 1.788e-02 / + CHEB/ 2.694e+01 5.510e-01 -1.140e-01 6.579e-03 / + CHEB/ -1.374e-01 3.117e-01 -1.504e-02 -1.892e-02 / + CHEB/ -1.635e-01 1.426e-01 2.935e-02 -1.901e-02 / + CHEB/ -1.342e-01 6.962e-02 2.457e-02 -6.481e-03 / + CHEB/ -9.153e-02 4.335e-02 8.523e-03 1.787e-03 / + +! Reaction index: Chemkin #439; RMG #16704 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), CHCHO(145); C8H12O(1363), C#CCCCC(1348); +C8H12O(1363)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.444e+01 2.406e-01 -7.899e-02 1.391e-02 / + CHEB/ 2.498e+01 4.103e-01 -1.217e-01 1.518e-02 / + CHEB/ 3.331e-02 2.623e-01 -5.322e-02 -4.628e-03 / + CHEB/ -7.296e-02 1.286e-01 -1.408e-03 -1.424e-02 / + CHEB/ -6.933e-02 5.388e-02 1.591e-02 -1.122e-02 / + CHEB/ -4.317e-02 2.752e-02 1.124e-02 -3.835e-03 / + +! Reaction index: Chemkin #440; RMG #3434 +! Library reaction: NOx2018 +! Flux pairs: CHCHO(145), CH2CO(107); H_rad(19), H_rad(19); +H_rad(19)+CHCHO(145)<=>H_rad(19)+CH2CO(107) 1.000000e+14 0.000 0.000 + +! Reaction index: Chemkin #441; RMG #17258 +! PDep reaction: PDepNetwork #190 +! Flux pairs: CHCHO(145), CH2CO(107); +CHCHO(145)(+M)<=>CH2CO(107)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.145e+00 1.858e+00 -8.541e-02 -3.492e-02 / + CHEB/ 1.309e+00 1.074e-01 5.972e-02 2.176e-02 / + CHEB/ -5.688e-02 6.122e-04 6.715e-04 1.806e-03 / + CHEB/ -2.009e-02 3.067e-03 5.437e-04 1.993e-04 / + CHEB/ -3.117e-02 4.750e-03 1.761e-03 6.834e-04 / + CHEB/ -3.187e-02 3.205e-03 1.199e-03 5.840e-04 / + +! Reaction index: Chemkin #442; RMG #469 +! Library reaction: CurranPentane +! Flux pairs: hcch(101), CH2CO(107); hydroperoxyl(17), OH_rad(18); +hydroperoxyl(17)+hcch(101)<=>OH_rad(18)+CH2CO(107) 6.030000e+09 0.000 7.949 + +! Reaction index: Chemkin #443; RMG #472 +! Library reaction: CurranPentane +! Flux pairs: hcch(101), CH2CO(107); OH_rad(18), H_rad(19); +OH_rad(18)+hcch(101)<=>H_rad(19)+CH2CO(107) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 1.578e+03 2.560 -0.845 / + PLOG/ 0.025000 1.518e+04 2.280 -0.292 / + PLOG/ 0.100000 3.017e+05 1.920 0.598 / + PLOG/ 1.000000 7.528e+06 1.550 2.106 / + PLOG/ 10.000000 5.101e+06 1.650 3.400 / + PLOG/ 100.000000 1.457e+04 2.450 4.477 / + +! Reaction index: Chemkin #444; RMG #1272 +! Library reaction: CurranPentane +! Flux pairs: P3-2(60), hcch(101); P3-2(60), CH2CO(107); +P3-2(60)<=>hcch(101)+CH2CO(107) 5.010000e+14 0.000 77.500 + +! Reaction index: Chemkin #445; RMG #3344 +! Library reaction: NOx2018 +hydroperoxyl(17)+hcch(101)<=>OH_rad(18)+CHCHO(145) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 5.500e+09 0.910 18.500 / + PLOG/ 0.100000 5.900e+09 0.900 18.550 / + PLOG/ 0.316000 6.800e+09 0.880 18.640 / + PLOG/ 1.000000 1.600e+10 0.770 19.040 / + PLOG/ 3.160000 3.500e+09 0.990 18.810 / + PLOG/ 10.000000 5.400e+10 0.610 20.740 / + PLOG/ 31.600000 3.700e+08 1.230 15.960 / + PLOG/ 100.000000 1.500e+11 0.480 17.730 / +DUPLICATE +! Reaction index: Chemkin #446; RMG #3344 +! Library reaction: NOx2018 +hydroperoxyl(17)+hcch(101)<=>OH_rad(18)+CHCHO(145) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 2.400e+07 1.540 14.690 / + PLOG/ 0.100000 2.500e+07 1.540 14.700 / + PLOG/ 0.316000 2.600e+07 1.540 14.730 / + PLOG/ 1.000000 2.500e+07 1.560 14.790 / + PLOG/ 3.160000 1.500e+08 1.320 15.090 / + PLOG/ 10.000000 1.600e+08 1.360 15.420 / + PLOG/ 31.600000 1.700e+07 1.590 15.910 / + PLOG/ 100.000000 7.200e+06 1.730 16.020 / +DUPLICATE + + +! Reaction index: Chemkin #447; RMG #12975 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), hcch(101); PB8(20), C6H11O(2185); +PB8(20)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.073e+01 -1.785e-01 -4.101e-01 -3.760e-02 / + CHEB/ 1.736e+01 1.385e+00 1.398e-01 2.495e-03 / + CHEB/ -2.064e-01 3.968e-01 3.451e-02 -1.888e-02 / + CHEB/ -2.911e-01 1.296e-01 5.405e-02 -4.339e-03 / + CHEB/ -2.195e-01 4.102e-02 4.251e-02 7.738e-03 / + CHEB/ -1.254e-01 -7.254e-03 1.420e-02 7.210e-03 / + +! Reaction index: Chemkin #448; RMG #13002 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), hcch(101); PB9(21), C6H11O(2185); +PB9(21)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.192e+00 3.960e-01 -2.072e-01 -2.437e-02 / + CHEB/ 1.198e+01 1.010e+00 3.986e-02 1.626e-02 / + CHEB/ -5.840e-01 3.918e-01 1.527e-02 -2.599e-02 / + CHEB/ -4.380e-01 1.503e-01 5.117e-02 -1.037e-02 / + CHEB/ -2.729e-01 2.344e-02 4.123e-02 8.163e-03 / + CHEB/ -1.161e-01 -2.764e-02 1.282e-02 9.134e-03 / + +! Reaction index: Chemkin #449; RMG #13029 +! PDep reaction: PDepNetwork #114 +! Flux pairs: 2BF(1), C6H11O(2185); H_rad(19), hcch(101); +H_rad(19)+2BF(1)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.939e+00 -1.425e+00 -1.993e-01 -1.756e-02 / + CHEB/ 7.254e+00 1.118e+00 6.283e-02 7.773e-03 / + CHEB/ -2.790e-01 3.325e-01 4.867e-02 -2.715e-02 / + CHEB/ -2.329e-01 5.057e-02 6.364e-02 3.092e-03 / + CHEB/ -9.113e-02 -4.477e-02 2.734e-02 1.799e-02 / + CHEB/ -2.691e-02 -4.807e-02 -5.921e-03 9.269e-03 / + +! Reaction index: Chemkin #450; RMG #13053 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), hcch(101); C8H13O(1572), C6H11O(2185); +C8H13O(1572)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.334e+00 6.793e-01 -9.242e-02 1.771e-02 / + CHEB/ 7.246e+00 8.391e-01 -7.326e-02 -2.387e-02 / + CHEB/ -5.926e-01 4.407e-01 5.926e-02 -2.741e-02 / + CHEB/ -3.158e-01 1.009e-01 6.259e-02 -4.677e-04 / + CHEB/ -1.208e-01 -2.733e-02 2.928e-02 1.057e-02 / + CHEB/ -3.195e-02 -4.373e-02 3.665e-03 9.623e-03 / + +! Reaction index: Chemkin #451; RMG #18037 +! PDep reaction: PDepNetwork #207 +! Flux pairs: C6H11O(2185), CH2CO(107); C6H11O(2185), PC4H9(264); +C6H11O(2185)(+M)<=>CH2CO(107)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.692e+00 4.181e-01 -1.701e-01 3.849e-02 / + CHEB/ 1.476e+01 4.454e-01 -1.169e-01 -1.081e-02 / + CHEB/ -2.039e-01 1.885e-01 -4.514e-03 -3.051e-02 / + CHEB/ -1.381e-01 1.223e-01 2.000e-03 -1.718e-02 / + CHEB/ -9.470e-02 9.230e-02 -2.332e-03 -8.866e-03 / + CHEB/ -5.272e-02 4.716e-02 4.811e-03 -5.827e-03 / + +! Reaction index: Chemkin #452; RMG #18220 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+2BF_radical_2(6)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #453; RMG #18222 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+2BF_radical_2(6)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #454; RMG #18226 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+2BF_radical_1(4)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #455; RMG #18228 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+2BF_radical_1(4)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #456; RMG #18232 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+2BF_radical_3(8)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #457; RMG #18234 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+2BF_radical_3(8)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #458; RMG #18238 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+2BF_radical_0(2)<=>C6H6O(1445)+2BF(1) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #459; RMG #18240 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+2BF_radical_0(2)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #460; RMG #18244 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+C8H11O(10)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #461; RMG #18246 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+C8H11O(10)<=>C6H6O(1445)+2BF(1) 1.225854e+27 -4.376 2.851 + +! Reaction index: Chemkin #462; RMG #18250 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+C8H11O(12)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #463; RMG #18252 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+C8H11O(12)<=>C6H6O(1445)+2BF(1) 1.225854e+27 -4.376 2.833 + +! Reaction index: Chemkin #464; RMG #18256 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+C8H11O(14)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #465; RMG #18258 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+C8H11O(14)<=>C6H6O(1445)+2BF(1) 1.225854e+27 -4.376 2.896 + +! Reaction index: Chemkin #466; RMG #18671 +! PDep reaction: PDepNetwork #211 +! Flux pairs: CdCCdCCJdO(406), C5H5O(1326); +CdCCdCCJdO(406)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.746e+00 -1.053e+00 -3.048e-01 4.362e-02 / + CHEB/ 1.320e+01 1.314e+00 -3.256e-01 -8.066e-03 / + CHEB/ -1.247e-01 5.704e-01 -5.395e-02 -4.589e-02 / + CHEB/ -1.255e-02 1.497e-01 3.159e-02 -2.130e-02 / + CHEB/ 3.031e-02 1.113e-02 2.121e-02 2.267e-03 / + CHEB/ 4.939e-04 -8.183e-03 2.199e-03 6.418e-03 / + +! Reaction index: Chemkin #467; RMG #12524 +! PDep reaction: PDepNetwork #119 +! Flux pairs: C5H5O(1347), CdCCdCCJdO(406); +C5H5O(1347)(+M)<=>CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.469e-01 6.217e-01 -1.179e-01 4.788e-02 / + CHEB/ 7.613e+00 4.140e-01 -1.788e-01 2.214e-02 / + CHEB/ -2.300e-01 2.269e-01 -2.810e-02 -8.040e-03 / + CHEB/ -2.022e-01 1.321e-01 3.555e-03 -5.344e-03 / + CHEB/ -1.118e-01 6.890e-02 2.244e-03 -9.895e-03 / + CHEB/ -3.899e-02 2.735e-02 4.575e-03 -7.183e-03 / + +! Reaction index: Chemkin #468; RMG #14535 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), CdCCdCCJdO(406); +2BF(1)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.659e+01 -1.412e+00 -2.317e-01 4.709e-03 / + CHEB/ 3.135e+01 1.081e+00 -3.067e-01 -2.186e-02 / + CHEB/ 3.952e-01 7.624e-01 -5.934e-03 -5.133e-02 / + CHEB/ -4.747e-01 2.920e-01 1.507e-01 -1.539e-02 / + CHEB/ -2.449e-01 -4.432e-02 8.480e-02 3.276e-02 / + CHEB/ 9.072e-03 -8.422e-02 -3.350e-02 2.252e-02 / + +! Reaction index: Chemkin #469; RMG #14566 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), CdCCdCCJdO(406); NC3H7(175), NC3H7(175); +NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.114e+00 -2.475e+00 -1.806e-01 1.882e-02 / + CHEB/ 8.588e+00 1.583e+00 -2.697e-02 -1.392e-02 / + CHEB/ 2.612e-02 2.177e-01 3.960e-02 3.806e-03 / + CHEB/ -3.485e-01 7.264e-03 -2.481e-02 -1.018e-02 / + CHEB/ -1.251e-01 8.883e-02 3.568e-03 -2.002e-02 / + CHEB/ -2.292e-02 7.313e-02 2.664e-02 -3.110e-03 / + +! Reaction index: Chemkin #470; RMG #14600 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), CdCCdCCJdO(406); +C8H12O(1334)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.333e+01 -9.797e-01 -2.103e-01 -6.394e-03 / + CHEB/ 1.743e+01 1.541e+00 -2.065e-01 -2.080e-02 / + CHEB/ 4.658e-01 5.928e-01 9.018e-02 -1.050e-02 / + CHEB/ -4.058e-01 5.161e-03 1.098e-01 8.647e-03 / + CHEB/ -2.063e-01 -5.069e-02 -7.544e-03 3.407e-03 / + CHEB/ -8.709e-03 6.582e-02 -3.166e-02 -8.323e-03 / + +! Reaction index: Chemkin #471; RMG #14634 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), CdCCdCCJdO(406); +C8H12O(1300)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.710e+00 3.511e-01 -7.678e-02 9.817e-03 / + CHEB/ 5.649e+00 5.984e-01 -1.095e-01 6.449e-03 / + CHEB/ 3.092e-01 3.759e-01 -2.589e-02 -1.376e-02 / + CHEB/ -2.578e-01 1.782e-01 2.785e-02 -1.860e-02 / + CHEB/ -1.519e-01 7.053e-02 3.325e-02 -8.934e-03 / + CHEB/ -4.052e-02 3.102e-02 1.605e-02 1.257e-03 / + +! Reaction index: Chemkin #472; RMG #14668 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), CdCCdCCJdO(406); +C8H12O(1732)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.022e+00 4.770e-02 -2.875e-01 -2.897e-02 / + CHEB/ 3.108e+00 1.169e+00 5.116e-02 4.902e-03 / + CHEB/ 2.556e-01 3.272e-01 1.011e-02 -2.848e-03 / + CHEB/ -2.824e-01 1.021e-01 4.020e-02 -2.213e-02 / + CHEB/ -1.567e-01 4.982e-02 4.319e-02 -2.687e-03 / + CHEB/ -4.336e-02 2.369e-02 1.315e-02 9.225e-03 / + +! Reaction index: Chemkin #473; RMG #14702 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), CdCCdCCJdO(406); +C8H12O(1825)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.900e+00 -9.218e-01 -2.938e-01 -1.453e-02 / + CHEB/ 1.315e+01 1.405e+00 -2.774e-02 -1.513e-02 / + CHEB/ 3.324e-02 3.580e-01 7.145e-02 4.372e-04 / + CHEB/ -2.861e-01 8.450e-02 2.337e-02 1.482e-02 / + CHEB/ -1.956e-01 7.291e-02 -2.401e-03 -3.424e-03 / + CHEB/ -8.533e-02 5.744e-02 6.034e-03 -7.892e-03 / + +! Reaction index: Chemkin #474; RMG #14735 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), CdCCdCCJdO(406); +C8H12O(1354)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.108e+00 3.256e-01 -7.269e-02 9.848e-03 / + CHEB/ 7.769e+00 5.606e-01 -1.068e-01 7.923e-03 / + CHEB/ 2.401e-01 3.628e-01 -3.143e-02 -1.115e-02 / + CHEB/ -2.512e-01 1.812e-01 2.044e-02 -1.740e-02 / + CHEB/ -1.486e-01 7.671e-02 2.963e-02 -9.854e-03 / + CHEB/ -3.832e-02 3.483e-02 1.617e-02 -2.335e-04 / + +! Reaction index: Chemkin #475; RMG #14786 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), CdCCdCCJdO(406); +C8H12O(1339)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.074e+01 1.759e-01 -5.106e-02 9.763e-03 / + CHEB/ 1.938e+01 3.151e-01 -8.412e-02 1.299e-02 / + CHEB/ -2.525e-01 2.314e-01 -4.610e-02 6.790e-04 / + CHEB/ -1.633e-01 1.454e-01 -1.277e-02 -7.404e-03 / + CHEB/ -1.061e-01 8.392e-02 3.602e-03 -7.932e-03 / + CHEB/ -6.940e-02 4.837e-02 6.392e-03 -4.298e-03 / + +! Reaction index: Chemkin #476; RMG #15158 +! PDep reaction: PDepNetwork #127 +! Flux pairs: C5H5O(2020), CdCCdCCJdO(406); +C5H5O(2020)(+M)<=>CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.046e+00 6.444e-01 -1.715e-01 2.606e-02 / + CHEB/ 6.185e+00 8.455e-01 -1.969e-01 -5.725e-03 / + CHEB/ -4.007e-01 3.490e-01 -3.672e-02 -2.991e-02 / + CHEB/ -1.103e-01 9.733e-02 1.012e-02 -1.560e-02 / + CHEB/ -5.592e-02 3.497e-02 8.997e-03 -1.586e-03 / + CHEB/ -5.451e-02 2.461e-02 4.059e-03 2.219e-03 / + +! Reaction index: Chemkin #477; RMG #16930 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), CdCCdCCJdO(406); +C8H12O(1363)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.848e+01 -1.532e+00 -1.218e-01 2.171e-02 / + CHEB/ 2.122e+01 8.009e-01 -1.850e-01 2.543e-02 / + CHEB/ 4.222e-01 5.071e-01 -6.870e-02 -5.246e-03 / + CHEB/ -2.530e-01 2.391e-01 1.507e-02 -1.866e-02 / + CHEB/ -1.639e-01 8.978e-02 3.510e-02 -1.185e-02 / + CHEB/ -4.575e-02 3.761e-02 1.897e-02 -4.861e-04 / + +! Reaction index: Chemkin #478; RMG #17601 +! PDep reaction: PDepNetwork #183 +! Flux pairs: OH_rad(18), C8H13O2(2658); 2BF(1), C8H13O2(2658); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2658)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.271e+01 3.637e-01 -6.527e-02 -1.047e-03 / + CHEB/ -3.936e-01 6.175e-01 -9.588e-02 -7.238e-03 / + CHEB/ -3.584e-01 3.866e-01 -3.291e-02 -1.229e-02 / + CHEB/ -2.152e-01 1.865e-01 6.079e-03 -9.478e-03 / + CHEB/ -1.106e-01 7.295e-02 1.473e-02 -3.696e-03 / + CHEB/ -5.138e-02 2.178e-02 1.135e-02 -4.475e-04 / + +! Reaction index: Chemkin #479; RMG #383 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CH2CO(107); +CH2CHO(73)(+M)<=>H_rad(19)+CH2CO(107)(+M) 1.430e+15 -0.150 45.600 + + LOW/ 6.000e+29 -3.800 43.424 / + TROE/ 9.850e-01 393 9.8e+09 5e+09 / + +! Reaction index: Chemkin #480; RMG #386 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(73), CH2CO(107); O2(16), hydroperoxyl(17); +O2(16)+CH2CHO(73)<=>hydroperoxyl(17)+CH2CO(107) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 1.880e+05 2.370 23.730 / + PLOG/ 0.100000 1.880e+05 2.370 27.370 / + PLOG/ 1.000000 2.510e+05 2.330 23.800 / + PLOG/ 10.000000 7.050e+07 1.630 25.290 / + +! Reaction index: Chemkin #481; RMG #13481 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), CH2CHO(73); PB10(22), C#CCCCC(1348); +PB10(22)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.516e+00 4.259e-01 -4.034e-01 -2.408e-02 / + CHEB/ 1.493e+01 9.573e-01 9.571e-02 -3.665e-02 / + CHEB/ -6.248e-01 3.825e-01 1.286e-01 -1.247e-02 / + CHEB/ -4.269e-01 1.243e-01 7.020e-02 1.106e-02 / + CHEB/ -1.763e-01 -2.424e-03 2.110e-02 1.302e-02 / + CHEB/ -4.810e-02 -3.270e-02 -4.654e-04 7.244e-03 / + +! Reaction index: Chemkin #482; RMG #15879 +! PDep reaction: PDepNetwork #116 +! Flux pairs: 2BF(1), C#CCCCC(1348); H_rad(19), CH2CHO(73); +H_rad(19)+2BF(1)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.223e+00 -1.414e+00 -3.720e-01 -2.528e-02 / + CHEB/ 9.572e+00 1.022e+00 1.316e-01 -3.363e-02 / + CHEB/ -6.296e-02 3.241e-01 1.394e-01 -9.427e-04 / + CHEB/ -1.533e-01 6.800e-02 6.424e-02 2.040e-02 / + CHEB/ -1.103e-01 -2.739e-02 8.706e-03 1.473e-02 / + CHEB/ -5.696e-02 -3.781e-02 -1.036e-02 4.508e-03 / + +! Reaction index: Chemkin #483; RMG #15905 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), CH2CHO(73); C8H13O(1583), C#CCCCC(1348); +C8H13O(1583)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.399e+00 8.786e-01 -2.019e-01 2.710e-02 / + CHEB/ 8.701e+00 7.687e-01 5.005e-03 -5.987e-02 / + CHEB/ -3.664e-01 2.476e-01 8.483e-02 -2.011e-02 / + CHEB/ -2.250e-01 6.010e-02 5.154e-02 1.079e-02 / + CHEB/ -1.134e-01 9.551e-04 2.079e-02 1.351e-02 / + CHEB/ -4.977e-02 -1.269e-02 4.009e-03 7.744e-03 / + +! Reaction index: Chemkin #484; RMG #18991 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); CHCHO(145), CH2CHO(73); +! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] +! Euclidian distance = 1.0 +! family: H_Abstraction +hydroperoxyl(17)+CHCHO(145)<=>O2(16)+CH2CHO(73) 4.949747e+10 0.000 -1.637 + +! Reaction index: Chemkin #485; RMG #18993 +! PDep reaction: PDepNetwork #216 +! Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CHCHO(145); +CH2CHO(73)(+M)<=>H_rad(19)+CHCHO(145)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.277e+01 1.171e+00 -2.514e-01 1.069e-02 / + CHEB/ 2.616e+01 4.727e-01 5.759e-02 -6.164e-02 / + CHEB/ -2.428e-01 1.388e-01 5.713e-02 -3.347e-03 / + CHEB/ -1.186e-01 3.050e-02 2.423e-02 8.522e-03 / + CHEB/ -4.286e-02 -1.247e-03 5.840e-03 5.780e-03 / + CHEB/ -9.972e-03 -6.762e-03 -8.204e-04 2.096e-03 / + +! Reaction index: Chemkin #486; RMG #1 +! Library reaction: primaryH2O2 +! Flux pairs: H_rad(19), H2(23); H_rad(19), H2(23); +H_rad(19)+H_rad(19)+M<=>H2(23)+M 7.000e+17 -1.000 0.000 +N2/0.00/ H_rad(19)/0.00/ H2(23)/0.00/ O2(16)/0.00/ H2O(27)/14.30/ + +! Reaction index: Chemkin #487; RMG #2 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), O2(16); H_rad(19), H2(23); H_rad(19), H2(23); +O2(16)+H_rad(19)+H_rad(19)<=>O2(16)+H2(23) 8.800000e+22 -1.835 0.800 + +! Reaction index: Chemkin #488; RMG #5 +! Library reaction: primaryH2O2 +! Flux pairs: H2(23), H2(23); H_rad(19), H2(23); H_rad(19), H2(23); +H_rad(19)+H_rad(19)+H2(23)<=>H2(23)+H2(23) 1.000000e+17 -0.600 0.000 + +! Reaction index: Chemkin #489; RMG #6 +! Library reaction: primaryH2O2 +! Flux pairs: N2, N2; H_rad(19), H2(23); H_rad(19), H2(23); +N2+H_rad(19)+H_rad(19)<=>N2+H2(23) 5.400000e+18 -1.300 0.000 + +! Reaction index: Chemkin #490; RMG #7 +! Library reaction: primaryH2O2 +! Flux pairs: H_rad(19), H2(23); H_rad(19), H_rad(19); H_rad(19), H_rad(19); +H_rad(19)+H_rad(19)+H_rad(19)<=>H_rad(19)+H2(23) 3.200000e+15 0.000 0.000 + +! Reaction index: Chemkin #491; RMG #32 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H2(23), H_rad(19); +O2(16)+H2(23)<=>H_rad(19)+hydroperoxyl(17) 7.400000e+05 2.430 53.500 + +! Reaction index: Chemkin #492; RMG #45 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH_rad(18); H2(23), OH_rad(18); +O2(16)+H2(23)<=>OH_rad(18)+OH_rad(18) 2.040000e+12 0.440 69.155 + +! Reaction index: Chemkin #493; RMG #47 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H2(23), hydroperoxyl(17); O2(16), hydroperoxyl(17); +O2(16)+O2(16)+H2(23)<=>hydroperoxyl(17)+hydroperoxyl(17) 2.000000e+17 0.000 25.830 + +! Reaction index: Chemkin #494; RMG #51 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_0(2) 5.161410e+06 2.427 10.038 + +! Reaction index: Chemkin #495; RMG #53 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_1(4) 3.148550e+06 2.326 7.471 + +! Reaction index: Chemkin #496; RMG #54 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_2(6) 1.896380e+06 2.379 8.019 + +! Reaction index: Chemkin #497; RMG #56 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_3(8) 5.778960e+05 2.329 4.736 + +! Reaction index: Chemkin #498; RMG #57 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(10); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+C8H11O(10) 1.660970e+09 1.752 21.928 + +! Reaction index: Chemkin #499; RMG #59 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(12); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+C8H11O(12) 1.353390e+09 1.754 21.961 + +! Reaction index: Chemkin #500; RMG #61 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(14); H_rad(19), H2(23); +H_rad(19)+2BF(1)<=>H2(23)+C8H11O(14) 9.872380e+08 1.833 22.200 + +! Reaction index: Chemkin #501; RMG #249 +! Library reaction: CurranPentane +! Flux pairs: R1_44(40), CH2O(86); OH_rad(18), H2(23); +OH_rad(18)+R1_44(40)<=>H2(23)+CH2O(86) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 3.502e+05 1.441 -3.244 / + PLOG/ 0.100000 8.854e+05 1.327 -2.975 / + PLOG/ 1.000000 1.650e+07 0.973 -2.010 / + PLOG/ 10.000000 5.374e+09 0.287 0.280 / + PLOG/ 100.000000 9.494e+18 -2.199 9.769 / + +! Reaction index: Chemkin #502; RMG #321 +! Library reaction: CurranPentane +! Flux pairs: C2H5(127), C2H4(103); H_rad(19), H2(23); +H_rad(19)+C2H5(127)<=>H2(23)+C2H4(103) 2.000000e+12 0.000 0.000 + +! Reaction index: Chemkin #503; RMG #1035 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2(23), H_rad(19); +H2(23)+NC3H7O2(178)<=>H_rad(19)+NC3H7O2H(179) 3.010000e+13 0.000 26.030 + +! Reaction index: Chemkin #504; RMG #3270 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CHO(73), CH2CO(107); H_rad(19), H2(23); +H_rad(19)+CH2CHO(73)<=>H2(23)+CH2CO(107) 1.100000e+13 0.000 0.000 + +! Reaction index: Chemkin #505; RMG #4310 +! Library reaction: JetSurF2.0 +! Flux pairs: IC3H7(176), C3H6(177); H_rad(19), H2(23); +H_rad(19)+IC3H7(176)<=>H2(23)+C3H6(177) 3.200000e+12 0.000 0.000 + +! Reaction index: Chemkin #506; RMG #4315 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(175), C3H6(177); H_rad(19), H2(23); +H_rad(19)+NC3H7(175)<=>H2(23)+C3H6(177) 1.800000e+12 0.000 0.000 + +! Reaction index: Chemkin #507; RMG #187 +! Library reaction: CurranPentane +! Flux pairs: H2(23), CH2O(86); CO(108), CH2O(86); +H2(23)+CO(108)(+M)<=>CH2O(86)(+M) 4.300e+07 1.500 79.600 +P1_44(41)/2.00/ H2O(27)/6.00/ H2(23)/2.00/ CO(108)/1.50/ + LOW/ 5.070e+27 -3.420 84.348 / + TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / + +! Reaction index: Chemkin #508; RMG #384 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(73), CO(108); CH2CHO(73), R1_44(40); +CH2CHO(73)(+M)<=>CO(108)+R1_44(40)(+M) 2.930e+12 0.290 40.300 + + LOW/ 9.520e+33 -5.070 41.300 / + TROE/ 7.130e-17 1.15e+03 4.99e+09 1.79e+09 / + +! Reaction index: Chemkin #509; RMG #387 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(73), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); +O2(16)+CH2CHO(73)=>OH_rad(18)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 2.680e+17 -1.840 6.530 / + PLOG/ 0.100000 1.520e+20 -2.580 8.980 / + PLOG/ 1.000000 1.650e+19 -2.220 10.340 / + PLOG/ 10.000000 8.953e+13 -0.600 10.120 / + +! Reaction index: Chemkin #510; RMG #396 +! Library reaction: CurranPentane +! Flux pairs: CH2CO(107), CO(108); H_rad(19), R1_44(40); +H_rad(19)+CH2CO(107)<=>CO(108)+R1_44(40) 7.704000e+13 -0.171 4.183 + +! Reaction index: Chemkin #511; RMG #401 +! Library reaction: CurranPentane +! Flux pairs: CH2CO(107), C2H5(127); R1_44(40), CO(108); +R1_44(40)+CH2CO(107)<=>CO(108)+C2H5(127) 4.769000e+04 2.312 9.468 + +! Reaction index: Chemkin #512; RMG #473 +! Library reaction: CurranPentane +! Flux pairs: hcch(101), CO(108); OH_rad(18), R1_44(40); +OH_rad(18)+hcch(101)<=>CO(108)+R1_44(40) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 4.757e+05 1.680 -0.330 / + PLOG/ 0.025000 4.372e+06 1.400 0.227 / + PLOG/ 0.100000 7.648e+07 1.050 1.115 / + PLOG/ 1.000000 1.277e+09 0.730 2.579 / + PLOG/ 10.000000 4.312e+08 0.920 3.736 / + PLOG/ 100.000000 8.250e+05 1.770 4.697 / + +! Reaction index: Chemkin #513; RMG #3295 +! Library reaction: NOx2018 +! Flux pairs: CH2O(86), CO(108); H_rad(19), H_rad(19); H_rad(19), H2(23); +H_rad(19)+CH2O(86)<=>H_rad(19)+H2(23)+CO(108) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 7.200e+08 1.903 11.733 / + PLOG/ 1.000000 5.100e+07 2.182 11.524 / + PLOG/ 10.000000 1.100e+09 1.812 13.163 / + +! Reaction index: Chemkin #514; RMG #3299 +! Library reaction: NOx2018 +! Flux pairs: CH2O(86), CO(108); O2(16), H_rad(19); O2(16), hydroperoxyl(17); +O2(16)+CH2O(86)<=>H_rad(19)+hydroperoxyl(17)+CO(108) 1.400000e+15 0.027 56.388 + +! Reaction index: Chemkin #515; RMG #3348 +! Library reaction: NOx2018 +hydroperoxyl(17)+hcch(101)<=>H_rad(19)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 9.100e+13 -1.170 13.750 / + PLOG/ 0.100000 9.900e+00 2.640 7.253 / + PLOG/ 0.316000 6.100e-06 4.340 4.525 / + PLOG/ 1.000000 7.800e+102 -24.180 138.600 / + PLOG/ 3.160000 1.200e+16 -1.750 15.180 / + PLOG/ 10.000000 1.700e+36 -7.770 26.970 / + PLOG/ 31.600000 4.100e+28 -5.300 25.130 / + PLOG/ 100.000000 5.800e+16 -1.700 20.030 / +DUPLICATE +! Reaction index: Chemkin #516; RMG #3348 +! Library reaction: NOx2018 +hydroperoxyl(17)+hcch(101)<=>H_rad(19)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 2.000e+01 2.560 7.382 / + PLOG/ 0.100000 3.600e+13 -1.050 13.520 / + PLOG/ 0.316000 1.600e+10 0.000 11.720 / + PLOG/ 1.000000 1.900e+08 0.600 10.850 / + PLOG/ 3.160000 8.300e+00 2.690 8.025 / + PLOG/ 10.000000 2.300e+07 0.910 11.710 / + PLOG/ 31.600000 4.200e+04 1.700 11.250 / + PLOG/ 100.000000 1.000e-05 4.310 6.829 / +DUPLICATE + + +! Reaction index: Chemkin #517; RMG #3425 +! Library reaction: NOx2018 +! Flux pairs: CH2CHO(73), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); +H_rad(19)+CH2CHO(73)<=>H_rad(19)+CO(108)+R1_44(40) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 1.100e+27 -3.408 23.047 / + PLOG/ 0.100000 1.500e+28 -3.716 23.989 / + PLOG/ 1.000000 1.100e+32 -4.773 27.620 / + PLOG/ 10.000000 1.700e+35 -5.573 32.381 / + PLOG/ 100.000000 4.500e+30 -4.166 33.356 / + +! Reaction index: Chemkin #518; RMG #19001 +! Template reaction: Disproportionation +! Flux pairs: H_rad(19), H2(23); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +H_rad(19)+PB8(20)<=>H2(23)+2BF(1) 9.040000e+11 0.000 0.000 + +! Reaction index: Chemkin #519; RMG #19002 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+PB9(21)<=>H2(23)+2BF(1) 1.191692e+10 0.568 0.000 + +! Reaction index: Chemkin #520; RMG #19003 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+PB10(22)<=>H2(23)+2BF(1) 1.191692e+10 0.568 0.000 + +! Reaction index: Chemkin #521; RMG #17552 +! PDep reaction: PDepNetwork #184 +! Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.052e+01 -7.614e-03 -5.261e-03 -2.913e-03 / + CHEB/ 2.782e+01 1.029e-02 7.099e-03 3.917e-03 / + CHEB/ 3.320e-01 -2.808e-03 -1.919e-03 -1.039e-03 / + CHEB/ 1.823e-02 -1.712e-04 -1.282e-04 -8.175e-05 / + CHEB/ -1.099e-02 3.047e-04 2.100e-04 1.157e-04 / + CHEB/ -5.254e-03 -1.586e-04 -1.072e-04 -5.682e-05 / +DUPLICATE + +! Reaction index: Chemkin #522; RMG #17607 +! PDep reaction: PDepNetwork #183 +! Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.066e+01 -1.010e+00 -1.955e-01 7.647e-03 / + CHEB/ 2.055e+00 1.301e+00 -1.668e-01 -2.219e-02 / + CHEB/ -3.445e-01 5.422e-01 -7.862e-03 -1.969e-02 / + CHEB/ -2.551e-01 2.179e-01 1.613e-02 -9.214e-03 / + CHEB/ -1.026e-01 1.165e-01 1.193e-02 -6.305e-03 / + CHEB/ -6.784e-02 5.363e-02 1.333e-02 -4.187e-03 / +DUPLICATE + +! Reaction index: Chemkin #523; RMG #18849 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), C8H13O2(2841); +C8H13O2(2658)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.018e-01 6.174e-01 -1.359e-01 9.752e-03 / + CHEB/ 1.041e+01 9.701e-01 -1.710e-01 -4.892e-03 / + CHEB/ -8.190e-01 5.565e-01 -5.200e-02 -1.725e-02 / + CHEB/ -4.380e-01 2.818e-01 -5.470e-03 -1.054e-02 / + CHEB/ -2.397e-01 1.452e-01 1.440e-03 -3.687e-03 / + CHEB/ -1.217e-01 6.962e-02 4.215e-03 -2.049e-03 / + +! Reaction index: Chemkin #524; RMG #18963 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3210); +C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.578e+00 -3.391e-01 -3.034e-01 1.396e-03 / + CHEB/ 1.611e+01 1.226e+00 -3.220e-02 -3.316e-02 / + CHEB/ -2.839e-01 4.109e-01 2.349e-02 -1.550e-02 / + CHEB/ -2.303e-01 1.675e-01 3.372e-02 -1.508e-02 / + CHEB/ -1.093e-01 1.005e-01 2.814e-02 -6.700e-03 / + CHEB/ -7.156e-02 3.543e-02 2.009e-02 4.462e-04 / + +! Reaction index: Chemkin #525; RMG #19046 +! PDep reaction: PDepNetwork #183 +! Flux pairs: 2BF(1), C8H12O2(3210); OH_rad(18), H_rad(19); +OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.756e+00 -1.980e+00 -2.709e-01 1.594e-03 / + CHEB/ 7.171e+00 1.210e+00 -2.110e-02 -3.227e-02 / + CHEB/ 9.176e-02 3.414e-01 4.506e-02 -1.589e-02 / + CHEB/ -5.619e-02 1.141e-01 4.880e-02 -1.664e-02 / + CHEB/ 2.613e-02 6.944e-02 3.174e-02 -2.068e-03 / + CHEB/ -1.785e-02 2.261e-02 1.720e-02 5.696e-03 / + +! Reaction index: Chemkin #526; RMG #19078 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3210); +C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.843e+00 3.692e-01 -9.991e-02 1.192e-02 / + CHEB/ 1.562e+01 5.828e-01 -1.243e-01 -1.895e-03 / + CHEB/ -3.167e-01 3.382e-01 -2.650e-02 -2.351e-02 / + CHEB/ -1.908e-01 1.752e-01 1.367e-02 -1.941e-02 / + CHEB/ -1.105e-01 9.004e-02 1.700e-02 -8.021e-03 / + CHEB/ -6.501e-02 3.678e-02 1.523e-02 -2.017e-03 / + +! Reaction index: Chemkin #527; RMG #19322 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); O2(16), hydroperoxyl(17); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H13O2(2841)<=>hydroperoxyl(17)+C8H12O2(3210) 1.144180e+13 0.000 3.316 + +! Reaction index: Chemkin #528; RMG #19456 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_2(6)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.605 + +! Reaction index: Chemkin #529; RMG #19462 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_1(4)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.724 + +! Reaction index: Chemkin #530; RMG #19468 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_3(8)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 2.699 + +! Reaction index: Chemkin #531; RMG #19474 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +2BF_radical_0(2)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #532; RMG #19480 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(10), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(10)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #533; RMG #19486 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(12), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(12)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #534; RMG #19492 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(14), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(14)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #535; RMG #19806 +! PDep reaction: PDepNetwork #220 +! Flux pairs: C5H5O(2021), C5H5O(1326); +C5H5O(2021)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.093e-01 -8.238e-01 -3.672e-01 4.074e-02 / + CHEB/ 5.493e+00 1.590e+00 -3.454e-01 -2.340e-02 / + CHEB/ -1.522e-01 6.210e-01 -2.407e-02 -5.530e-02 / + CHEB/ -1.553e-01 1.290e-01 4.731e-02 -1.774e-02 / + CHEB/ -3.124e-02 -3.943e-03 1.991e-02 6.494e-03 / + CHEB/ -1.527e-03 -1.214e-02 -1.420e-03 6.374e-03 / + +! Reaction index: Chemkin #536; RMG #11819 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2021); +2BF(1)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.532e+01 1.503e-01 -5.430e-01 -4.201e-02 / + CHEB/ 3.808e+01 1.351e+00 2.524e-01 -5.596e-02 / + CHEB/ -5.911e-01 3.931e-01 1.573e-01 1.665e-02 / + CHEB/ -3.266e-01 -1.075e-01 4.375e-03 2.066e-02 / + CHEB/ -3.470e-02 -8.014e-02 -1.115e-02 8.599e-03 / + CHEB/ 4.055e-02 -4.530e-03 -7.180e-03 -3.299e-04 / + +! Reaction index: Chemkin #537; RMG #11850 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C5H5O(2021); NC3H7(175), NC3H7(175); +NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.546e+01 -1.110e+00 -3.459e-01 -3.669e-02 / + CHEB/ 1.539e+01 1.193e+00 2.722e-01 -2.446e-02 / + CHEB/ -1.913e-01 -2.290e-02 7.659e-02 3.577e-02 / + CHEB/ -1.053e-01 -1.588e-01 -4.312e-02 7.818e-03 / + CHEB/ -4.991e-02 9.458e-03 -1.116e-02 -2.161e-03 / + CHEB/ -1.086e-02 2.778e-02 6.895e-03 -2.936e-03 / + +! Reaction index: Chemkin #538; RMG #11881 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2021); +C8H12O(1334)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.066e+01 8.934e-01 -3.451e-01 -3.711e-02 / + CHEB/ 2.275e+01 1.103e+00 2.409e-01 -2.718e-02 / + CHEB/ -1.298e-01 3.007e-02 7.542e-02 2.385e-02 / + CHEB/ -5.067e-02 -1.123e-01 -1.206e-02 1.765e-02 / + CHEB/ -4.452e-03 -1.690e-02 -1.462e-02 9.782e-04 / + CHEB/ -2.687e-02 2.427e-02 1.481e-03 -4.160e-03 / + +! Reaction index: Chemkin #539; RMG #11912 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2021); +C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.440e+01 9.973e-01 -3.114e-01 -2.626e-02 / + CHEB/ 1.312e+01 1.068e+00 2.393e-01 -3.464e-02 / + CHEB/ 2.428e-02 -1.110e-02 7.282e-02 3.631e-02 / + CHEB/ -1.266e-01 -1.308e-01 -3.095e-02 1.102e-02 / + CHEB/ -2.843e-02 -1.245e-02 -1.885e-02 -4.686e-03 / + CHEB/ 9.254e-03 2.742e-02 4.719e-03 -3.977e-03 / + +! Reaction index: Chemkin #540; RMG #11943 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2021); +C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.704e+00 1.714e+00 -1.491e-01 -4.860e-02 / + CHEB/ 6.903e+00 2.763e-01 1.256e-01 2.595e-02 / + CHEB/ 4.745e-01 -3.063e-02 -5.106e-03 6.324e-03 / + CHEB/ 4.952e-02 -1.433e-02 -6.940e-03 -1.772e-03 / + CHEB/ -1.526e-02 1.038e-02 5.142e-03 1.608e-03 / + CHEB/ -1.459e-02 3.794e-03 2.096e-03 1.009e-03 / + +! Reaction index: Chemkin #541; RMG #11974 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2021); +C8H12O(1825)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.399e+01 1.503e+00 -2.461e-01 -7.028e-02 / + CHEB/ 2.006e+01 3.774e-01 1.660e-01 2.006e-02 / + CHEB/ -2.927e-01 2.151e-02 3.205e-02 2.263e-02 / + CHEB/ -1.499e-01 -3.656e-04 2.613e-03 6.277e-03 / + CHEB/ -1.347e-01 2.259e-02 6.561e-03 9.338e-04 / + CHEB/ -8.751e-02 1.166e-02 4.422e-03 1.539e-03 / + +! Reaction index: Chemkin #542; RMG #12083 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2021); +C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.144e+01 2.000e+00 -1.365e-05 -4.494e-06 / + CHEB/ 1.442e+01 1.867e-05 8.707e-06 1.379e-06 / + CHEB/ -1.091e-01 7.726e-07 1.899e-06 1.501e-06 / + CHEB/ -3.053e-02 5.516e-08 -1.190e-07 4.472e-07 / + CHEB/ -1.007e-02 1.101e-06 -2.133e-07 -2.087e-07 / + CHEB/ -3.338e-03 8.528e-07 3.901e-08 -8.876e-08 / + +! Reaction index: Chemkin #543; RMG #19804 +! PDep reaction: PDepNetwork #220 +! Flux pairs: C5H5O(2021), C5H5O(1347); +C5H5O(2021)(+M)<=>C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.410e+00 5.713e-01 -1.971e-01 2.253e-02 / + CHEB/ 4.520e+00 8.704e-01 -2.279e-01 6.940e-03 / + CHEB/ -1.376e-01 4.305e-01 -6.007e-02 -2.371e-02 / + CHEB/ -2.343e-01 1.514e-01 8.430e-03 -1.683e-02 / + CHEB/ -1.249e-01 4.491e-02 1.190e-02 -2.969e-03 / + CHEB/ -4.299e-02 1.726e-02 3.292e-03 1.544e-03 / + +! Reaction index: Chemkin #544; RMG #15016 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2021); +C8H12O(1339)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.005e+01 4.456e-01 -1.176e-01 2.172e-02 / + CHEB/ 2.948e+01 6.448e-01 -1.108e-01 -3.116e-03 / + CHEB/ -1.508e-01 3.189e-01 1.114e-02 -2.720e-02 / + CHEB/ -1.632e-01 1.227e-01 4.652e-02 -1.742e-02 / + CHEB/ -1.348e-01 5.607e-02 2.723e-02 -1.258e-03 / + CHEB/ -9.235e-02 3.784e-02 6.150e-03 4.195e-03 / + +! Reaction index: Chemkin #545; RMG #19788 +! PDep reaction: PDepNetwork #220 +! Flux pairs: C5H5O(2021), C5H5O(2020); +C5H5O(2021)(+M)<=>C5H5O(2020)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.826e+00 1.757e+00 3.093e-02 1.658e-02 / + CHEB/ 3.668e+00 6.307e-01 -2.906e-01 4.203e-02 / + CHEB/ -4.373e-01 3.612e-01 -5.000e-02 -3.880e-02 / + CHEB/ -1.680e-01 1.033e-01 3.764e-02 -1.932e-02 / + CHEB/ -5.988e-02 1.260e-02 2.386e-02 3.537e-03 / + CHEB/ -2.535e-02 2.756e-03 2.822e-03 5.044e-03 / + +! Reaction index: Chemkin #546; RMG #16874 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2021); +C8H12O(1363)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.659e+01 2.960e-01 -9.447e-02 1.667e-02 / + CHEB/ 2.730e+01 4.740e-01 -1.281e-01 1.115e-02 / + CHEB/ -4.554e-02 2.788e-01 -4.232e-02 -1.125e-02 / + CHEB/ -7.953e-02 1.212e-01 1.243e-02 -1.786e-02 / + CHEB/ -6.683e-02 4.689e-02 2.224e-02 -1.043e-02 / + CHEB/ -4.444e-02 2.685e-02 1.123e-02 -1.634e-03 / + +! Reaction index: Chemkin #547; RMG #19790 +! PDep reaction: PDepNetwork #220 +! Flux pairs: C5H5O(2021), CdCCdCCJdO(406); +C5H5O(2021)(+M)<=>CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.820e+00 2.130e+00 -6.537e-02 2.732e-03 / + CHEB/ -5.226e-01 2.616e-01 -8.690e-02 1.457e-02 / + CHEB/ -2.033e-01 1.746e-01 -5.201e-02 2.826e-03 / + CHEB/ -1.002e-01 9.027e-02 -1.878e-02 -4.371e-03 / + CHEB/ -4.763e-02 3.556e-02 -9.074e-04 -5.090e-03 / + CHEB/ -2.100e-02 1.099e-02 3.195e-03 -2.596e-03 / + +! Reaction index: Chemkin #548; RMG #1912 +! Library reaction: CurranPentane +! Flux pairs: CO(108), CdCCdCCJdO(406); C4H5-N(188), CdCCdCCJdO(406); +CO(108)+C4H5-N(188)<=>CdCCdCCJdO(406) 1.510000e+11 0.000 4.810 + +! Reaction index: Chemkin #549; RMG #15265 +! PDep reaction: PDepNetwork #119 +! Flux pairs: C5H5O(1347), CO(108); C5H5O(1347), C4H5-N(188); +C5H5O(1347)(+M)<=>CO(108)+C4H5-N(188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.544e+01 1.783e+00 -1.344e-01 -5.936e-02 / + CHEB/ 2.822e+01 9.651e-02 5.600e-02 2.104e-02 / + CHEB/ -7.388e-02 1.170e-02 9.094e-03 5.745e-03 / + CHEB/ -1.936e-01 1.589e-02 9.485e-03 3.882e-03 / + CHEB/ -1.356e-01 1.470e-02 8.506e-03 3.181e-03 / + CHEB/ -2.113e-02 3.919e-03 2.369e-03 9.943e-04 / + +! Reaction index: Chemkin #550; RMG #20107 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+2BF_radical_2(6)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #551; RMG #20110 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+2BF_radical_1(4)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #552; RMG #20113 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+2BF_radical_3(8)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #553; RMG #20116 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+2BF_radical_0(2)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #554; RMG #20119 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+C8H11O(10)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #555; RMG #20122 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+C8H11O(12)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #556; RMG #20125 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); CH2CHO(73), CH2CO(107); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(73)+C8H11O(14)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #557; RMG #20144 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); CHCHO(145), CH2CHO(73); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +CHCHO(145)+PB8(20)<=>CH2CHO(73)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #558; RMG #20146 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); CHCHO(145), CH2CHO(73); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHCHO(145)+PB9(21)<=>CH2CHO(73)+2BF(1) 1.547936e+12 0.025 0.000 + +! Reaction index: Chemkin #559; RMG #20148 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); CHCHO(145), CH2CHO(73); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHCHO(145)+PB10(22)<=>CH2CHO(73)+2BF(1) 1.547936e+12 0.025 0.000 + +! Reaction index: Chemkin #560; RMG #17608 +! PDep reaction: PDepNetwork #183 +! Flux pairs: 2BF(1), C8H12O2(2847); OH_rad(18), H_rad(19); +OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.775e+00 -1.222e+00 -1.266e-01 3.490e-04 / + CHEB/ 4.086e+00 8.765e-01 -4.272e-02 -2.849e-02 / + CHEB/ 2.767e-01 2.221e-01 5.599e-02 -9.934e-03 / + CHEB/ 7.876e-02 2.411e-02 3.432e-02 4.032e-03 / + CHEB/ 7.750e-02 1.149e-02 1.121e-02 3.277e-03 / + CHEB/ 2.193e-02 2.848e-03 5.810e-03 1.701e-03 / + +! Reaction index: Chemkin #561; RMG #18816 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H13O2(2658)<=>hydroperoxyl(17)+C8H12O2(2847) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #562; RMG #18826 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2847); +C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.291e+00 5.151e-01 -9.571e-02 3.347e-03 / + CHEB/ 1.229e+01 7.542e-01 -9.111e-02 -1.539e-02 / + CHEB/ -3.012e-01 3.582e-01 8.307e-03 -1.933e-02 / + CHEB/ -1.620e-01 1.303e-01 2.998e-02 -7.493e-03 / + CHEB/ -8.425e-02 4.390e-02 1.906e-02 2.719e-05 / + CHEB/ -3.950e-02 8.500e-03 1.096e-02 1.200e-03 / + +! Reaction index: Chemkin #563; RMG #19198 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2847); +C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.673e+00 -8.108e-01 -2.250e-01 8.413e-03 / + CHEB/ 1.410e+01 1.338e+00 -1.231e-01 -2.938e-02 / + CHEB/ -3.672e-01 4.727e-01 1.506e-02 -1.484e-02 / + CHEB/ -2.158e-01 1.866e-01 1.789e-02 -6.866e-03 / + CHEB/ -8.332e-02 1.105e-01 1.247e-02 -5.901e-03 / + CHEB/ -6.071e-02 4.882e-02 1.418e-02 -3.269e-03 / + +! Reaction index: Chemkin #564; RMG #20331 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(14); +C8H12O2(2847)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.486e+01 1.906e+00 -5.702e-02 -2.452e-02 / + CHEB/ 3.488e+01 5.834e-02 3.981e-02 2.079e-02 / + CHEB/ -8.849e-01 3.930e-02 1.972e-02 4.825e-03 / + CHEB/ -4.728e-01 1.768e-02 8.144e-03 1.533e-03 / + CHEB/ -2.078e-01 -1.527e-02 -7.981e-03 -1.920e-03 / + CHEB/ -8.458e-02 -7.286e-03 -3.636e-03 -9.531e-04 / + +! Reaction index: Chemkin #565; RMG #17634 +! PDep reaction: PDepNetwork #183 +! Flux pairs: 2BF(1), C8H12O2(2871); OH_rad(18), H_rad(19); +OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.509e+00 -1.211e+00 -1.286e-01 5.907e-04 / + CHEB/ 4.243e+00 8.742e-01 -3.898e-02 -2.915e-02 / + CHEB/ 3.292e-01 2.178e-01 5.676e-02 -9.333e-03 / + CHEB/ 6.733e-02 2.294e-02 3.380e-02 4.309e-03 / + CHEB/ 5.931e-02 1.149e-02 1.096e-02 3.281e-03 / + CHEB/ 1.361e-02 2.722e-03 5.752e-03 1.700e-03 / + +! Reaction index: Chemkin #566; RMG #18818 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C8H13O2(2658)<=>hydroperoxyl(17)+C8H12O2(2871) 4.000000e+10 -0.000 1.371 + +! Reaction index: Chemkin #567; RMG #18828 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2871); +C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.600e+00 5.251e-01 -9.806e-02 3.840e-03 / + CHEB/ 1.248e+01 7.579e-01 -8.884e-02 -1.636e-02 / + CHEB/ -2.559e-01 3.550e-01 1.060e-02 -1.935e-02 / + CHEB/ -1.732e-01 1.279e-01 3.054e-02 -7.106e-03 / + CHEB/ -1.019e-01 4.299e-02 1.900e-02 2.177e-04 / + CHEB/ -4.765e-02 7.963e-03 1.092e-02 1.257e-03 / + +! Reaction index: Chemkin #568; RMG #19223 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2871); +C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.931e+00 -7.965e-01 -2.272e-01 8.466e-03 / + CHEB/ 1.425e+01 1.340e+00 -1.199e-01 -2.995e-02 / + CHEB/ -3.149e-01 4.710e-01 1.595e-02 -1.466e-02 / + CHEB/ -2.295e-01 1.861e-01 1.824e-02 -6.971e-03 / + CHEB/ -1.024e-01 1.103e-01 1.291e-02 -5.969e-03 / + CHEB/ -6.944e-02 4.835e-02 1.447e-02 -3.215e-03 / + +! Reaction index: Chemkin #569; RMG #20515 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(2847); +C8H12O2(2871)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.730e+00 8.131e-01 -1.535e-01 2.310e-03 / + CHEB/ 2.643e+00 1.073e+00 -1.050e-01 -3.297e-02 / + CHEB/ -5.107e-01 4.029e-01 4.498e-02 -2.006e-02 / + CHEB/ -2.807e-01 1.337e-01 3.575e-02 7.128e-03 / + CHEB/ -1.762e-01 6.984e-02 4.718e-03 1.002e-02 / + CHEB/ -1.098e-01 3.878e-02 -3.824e-03 4.361e-03 / + +! Reaction index: Chemkin #570; RMG #20433 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), 2BF_radical_3(8); +C8H12O2(2847)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.849e+01 5.647e-01 -2.524e-01 -1.607e-02 / + CHEB/ 2.378e+01 8.370e-01 2.621e-02 -1.713e-02 / + CHEB/ -1.001e+00 2.737e-01 6.158e-02 -2.433e-02 / + CHEB/ -5.467e-01 1.326e-01 4.585e-02 6.283e-03 / + CHEB/ -3.053e-01 5.125e-02 1.853e-02 1.018e-02 / + CHEB/ -1.468e-01 -8.880e-03 6.634e-03 3.609e-03 / + +! Reaction index: Chemkin #571; RMG #20481 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), 2BF_radical_3(8); +C8H12O2(2871)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.724e+01 8.039e-01 -1.254e-01 3.176e-02 / + CHEB/ 2.336e+01 7.660e-01 -3.547e-02 -4.597e-02 / + CHEB/ -6.767e-01 3.207e-01 7.584e-02 -2.735e-02 / + CHEB/ -3.437e-01 1.162e-01 4.045e-02 5.732e-03 / + CHEB/ -1.385e-01 1.373e-02 6.508e-03 9.309e-03 / + CHEB/ -3.474e-02 -3.558e-02 1.350e-03 5.198e-03 / + +! Reaction index: Chemkin #572; RMG #20587 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(14); +C8H12O2(2871)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.460e+01 1.809e+00 -1.166e-01 -5.129e-02 / + CHEB/ 3.473e+01 1.967e-03 6.713e-03 6.945e-03 / + CHEB/ -1.483e+00 8.275e-02 4.742e-02 1.771e-02 / + CHEB/ -5.272e-01 4.535e-02 2.462e-02 8.479e-03 / + CHEB/ -2.281e-01 4.650e-03 3.134e-03 2.243e-03 / + CHEB/ -1.344e-01 9.661e-03 5.522e-03 2.103e-03 / + +! Reaction index: Chemkin #573; RMG #18940 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3189); +C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.150e+01 7.544e-01 -2.639e-01 1.345e-02 / + CHEB/ 2.560e+01 6.406e-01 -4.123e-02 -6.448e-02 / + CHEB/ -1.804e-01 1.842e-01 8.466e-02 -1.936e-02 / + CHEB/ -1.934e-01 1.134e-01 4.740e-02 4.797e-03 / + CHEB/ -1.451e-01 8.749e-02 2.347e-02 3.197e-03 / + CHEB/ -7.990e-02 2.694e-02 1.566e-02 2.788e-03 / + +! Reaction index: Chemkin #574; RMG #19024 +! PDep reaction: PDepNetwork #183 +! Flux pairs: 2BF(1), C8H12O2(3189); OH_rad(18), H_rad(19); +OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.832e+00 -1.165e+00 -2.522e-01 1.191e-02 / + CHEB/ 1.565e+01 7.088e-01 -1.452e-02 -6.603e-02 / + CHEB/ 8.939e-02 1.706e-01 9.620e-02 -1.325e-02 / + CHEB/ -1.263e-02 8.240e-02 4.669e-02 1.086e-02 / + CHEB/ 2.064e-03 6.630e-02 1.986e-02 5.694e-03 / + CHEB/ -2.562e-02 1.715e-02 1.241e-02 3.501e-03 / + +! Reaction index: Chemkin #575; RMG #19087 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3189); +C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.139e+01 9.171e-01 -2.653e-01 2.259e-02 / + CHEB/ 2.567e+01 5.321e-01 2.247e-02 -5.747e-02 / + CHEB/ -1.836e-01 1.472e-01 6.187e-02 -9.280e-03 / + CHEB/ -1.825e-01 1.128e-01 2.906e-02 -2.182e-03 / + CHEB/ -1.430e-01 8.235e-02 1.841e-02 -3.069e-03 / + CHEB/ -7.381e-02 2.414e-02 1.362e-02 1.903e-03 / + +! Reaction index: Chemkin #576; RMG #19264 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(3189), C8H13O2(2841); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H12O2(3189)+PB8(20)<=>2BF(1)+C8H13O2(2841) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #577; RMG #19272 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(3189), C8H13O2(2841); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(3189)+PB9(21)<=>2BF(1)+C8H13O2(2841) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #578; RMG #19280 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(3189), C8H13O2(2841); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(3189)+PB10(22)<=>2BF(1)+C8H13O2(2841) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #579; RMG #19325 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H12O2(3189), C8H13O2(2841); +! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H12O2(3189)<=>O2(16)+C8H13O2(2841) 5.689542e-02 4.126 21.217 + +! Reaction index: Chemkin #580; RMG #22503 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(3210); +C8H12O2(3189)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.590e+00 2.004e+00 -7.443e-03 -5.453e-04 / + CHEB/ 4.221e-01 8.892e-02 -3.069e-02 3.008e-03 / + CHEB/ -9.004e-02 1.471e-01 -2.549e-02 -2.235e-03 / + CHEB/ -9.550e-02 1.002e-01 -3.719e-04 -2.960e-03 / + CHEB/ -7.161e-02 4.365e-02 -5.107e-04 2.781e-03 / + CHEB/ -4.850e-02 2.882e-02 -1.096e-02 2.600e-03 / + +! Reaction index: Chemkin #581; RMG #22649 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(2847); +C8H12O2(3189)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.095e+00 2.188e+00 -2.640e-01 -5.640e-02 / + CHEB/ -2.158e+00 1.218e+00 6.505e-02 2.382e-03 / + CHEB/ -1.317e+00 4.144e-01 3.706e-02 4.950e-03 / + CHEB/ -6.170e-01 1.121e-01 5.102e-02 1.031e-03 / + CHEB/ -2.728e-01 -4.390e-03 2.723e-02 6.333e-03 / + CHEB/ -1.157e-01 -3.433e-02 3.021e-03 3.780e-03 / + +! Reaction index: Chemkin #582; RMG #22495 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(2871); +C8H12O2(3189)(+M)<=>C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.555e+00 2.746e+00 -2.139e-02 -1.096e-02 / + CHEB/ -2.099e+00 8.744e-01 -4.926e-02 1.587e-02 / + CHEB/ -1.224e+00 4.241e-01 2.064e-02 -1.436e-02 / + CHEB/ -6.333e-01 8.585e-02 4.758e-02 3.926e-04 / + CHEB/ -2.582e-01 -4.662e-02 1.466e-02 7.997e-03 / + CHEB/ -7.303e-02 -4.967e-02 -4.915e-03 1.981e-03 / + +! Reaction index: Chemkin #583; RMG #20961 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(3210); +C8H12O2(2871)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.515e+00 4.523e-01 -9.027e-03 -8.794e-03 / + CHEB/ 1.364e+01 5.142e-01 -7.329e-02 1.697e-02 / + CHEB/ -3.258e-01 4.467e-01 -4.144e-02 -1.746e-02 / + CHEB/ -3.538e-01 2.992e-01 6.446e-03 -1.273e-02 / + CHEB/ -2.227e-01 1.475e-01 1.578e-02 -6.288e-03 / + CHEB/ -1.124e-01 5.716e-02 1.313e-02 -3.808e-03 / + +! Reaction index: Chemkin #584; RMG #20706 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), C8H12O2(2847); +C8H12O2(3210)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.889e+00 2.572e-01 -2.643e-01 -5.572e-02 / + CHEB/ 1.130e+01 1.223e+00 6.116e-02 3.778e-03 / + CHEB/ -9.953e-01 3.839e-01 4.745e-02 2.838e-03 / + CHEB/ -5.266e-01 8.435e-02 5.286e-02 3.005e-03 / + CHEB/ -2.525e-01 -9.973e-03 2.357e-02 7.748e-03 / + CHEB/ -1.097e-01 -3.124e-02 1.103e-03 3.691e-03 / + +! Reaction index: Chemkin #585; RMG #20707 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), 2BF_radical_3(8); +C8H12O2(3210)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.520e+01 6.649e-02 -6.693e-02 -1.651e-02 / + CHEB/ 2.325e+01 3.468e-01 6.048e-03 2.211e-02 / + CHEB/ -2.208e-01 1.932e-01 -4.740e-02 -4.071e-03 / + CHEB/ -1.488e-01 1.622e-01 -2.134e-02 -2.806e-03 / + CHEB/ -1.129e-01 1.071e-01 -7.773e-03 -3.048e-03 / + CHEB/ -7.630e-02 5.966e-02 9.357e-05 -2.957e-03 / + +! Reaction index: Chemkin #586; RMG #20708 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(14); +C8H12O2(3210)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.098e+01 1.656e-01 -9.498e-02 -1.381e-02 / + CHEB/ 3.301e+01 4.662e-01 -4.300e-02 2.816e-02 / + CHEB/ -1.060e+00 2.621e-01 -4.903e-02 -6.911e-03 / + CHEB/ -4.456e-01 1.547e-01 -1.579e-03 -8.617e-03 / + CHEB/ -2.314e-01 7.396e-02 1.322e-02 -5.839e-03 / + CHEB/ -9.502e-02 3.214e-02 7.733e-03 -2.481e-03 / + +! Reaction index: Chemkin #587; RMG #21384 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_2(6)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #588; RMG #21388 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_1(4)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #589; RMG #21392 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_3(8)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.358 + +! Reaction index: Chemkin #590; RMG #21396 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +2BF_radical_0(2)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #591; RMG #21400 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(10)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #592; RMG #21404 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(12)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #593; RMG #21408 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H11O(14)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #594; RMG #21439 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #595; RMG #21443 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #596; RMG #21447 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.563 + +! Reaction index: Chemkin #597; RMG #21451 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #598; RMG #21455 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #599; RMG #21459 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #600; RMG #21463 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #601; RMG #334 +! Library reaction: CurranPentane +! Flux pairs: O2(16), C2H5O2(128); C2H5(127), C2H5O2(128); +O2(16)+C2H5(127)<=>C2H5O2(128) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 3.398e+53 -13.900 9.279 / + PLOG/ 1.000000 9.362e+59 -15.280 14.240 / + PLOG/ 10.000000 1.262e+60 -14.910 16.240 / + +! Reaction index: Chemkin #602; RMG #342 +! Library reaction: CurranPentane +! Flux pairs: C2H5O2(128), hydroperoxyl(17); C2H5O2(128), C2H4(103); +C2H5O2(128)<=>hydroperoxyl(17)+C2H4(103) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 1.782e+32 -7.100 32.840 / + PLOG/ 1.000000 2.701e+37 -8.470 35.840 / + PLOG/ 10.000000 1.980e+38 -8.460 37.900 / + +! Reaction index: Chemkin #603; RMG #22863 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(3210); +C8H12O2(3601)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.816e-01 1.985e+00 -1.347e-02 -4.410e-03 / + CHEB/ 3.235e+00 4.805e-02 -2.836e-03 7.426e-03 / + CHEB/ -2.933e-01 6.725e-02 -2.482e-02 -1.544e-03 / + CHEB/ -1.336e-01 8.289e-02 -8.939e-03 -1.017e-03 / + CHEB/ -1.232e-01 5.119e-02 1.142e-03 -1.116e-03 / + CHEB/ -6.268e-02 2.081e-02 1.634e-03 1.040e-03 / + +! Reaction index: Chemkin #604; RMG #22865 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(2847); +C8H12O2(3601)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.632e+00 1.669e+00 -3.049e-01 -5.545e-02 / + CHEB/ 6.525e-01 1.170e+00 1.247e-01 -4.797e-03 / + CHEB/ -1.384e+00 4.289e-01 1.020e-02 8.849e-03 / + CHEB/ -6.523e-01 2.676e-01 2.254e-02 -1.046e-03 / + CHEB/ -3.981e-01 1.034e-01 2.131e-02 6.803e-04 / + CHEB/ -2.032e-01 4.097e-03 6.713e-03 2.481e-03 / + +! Reaction index: Chemkin #605; RMG #22864 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(2871); +C8H12O2(3601)(+M)<=>C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.106e+00 2.357e+00 -3.945e-02 -2.521e-02 / + CHEB/ 6.296e-01 8.450e-01 3.249e-02 2.271e-02 / + CHEB/ -1.379e+00 3.993e-01 -2.658e-02 -3.281e-03 / + CHEB/ -7.268e-01 2.401e-01 1.099e-02 -3.788e-03 / + CHEB/ -4.207e-01 7.789e-02 1.587e-02 2.073e-03 / + CHEB/ -1.875e-01 -6.469e-04 5.232e-03 2.279e-03 / + +! Reaction index: Chemkin #606; RMG #22317 +! PDep reaction: PDepNetwork #236 +! Flux pairs: C4H5(3408), C4H5-N(188); +C4H5(3408)(+M)<=>C4H5-N(188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.844e+00 2.343e-01 -1.706e-01 4.883e-02 / + CHEB/ 5.665e+00 1.829e+00 1.782e-01 -8.089e-02 / + CHEB/ -3.982e-02 1.037e-01 -3.865e-02 -1.594e-02 / + CHEB/ -1.439e-01 -2.008e-01 -3.262e-02 2.769e-02 / + CHEB/ -1.681e-02 1.564e-03 2.406e-02 1.422e-02 / + CHEB/ -1.394e-02 3.406e-02 4.509e-04 -9.184e-03 / + +! Reaction index: Chemkin #607; RMG #20333 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), C8H12O2(3461); +C8H12O2(2847)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.145e+01 2.501e+00 2.096e-03 1.297e-02 / + CHEB/ 1.661e+01 6.050e-01 -6.221e-02 1.482e-02 / + CHEB/ -6.336e-01 3.848e-01 -2.997e-02 -1.472e-02 / + CHEB/ -4.570e-01 1.840e-01 7.386e-04 -1.072e-02 / + CHEB/ -2.994e-01 7.189e-02 1.459e-02 -4.810e-03 / + CHEB/ -1.682e-01 1.432e-02 1.431e-02 -9.179e-04 / + +! Reaction index: Chemkin #608; RMG #20592 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(3461); +C8H12O2(2871)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.090e+01 2.086e+00 -2.177e-01 -5.111e-02 / + CHEB/ 1.596e+01 7.939e-01 1.515e-02 2.136e-02 / + CHEB/ -7.021e-01 3.811e-01 -1.948e-02 -4.256e-03 / + CHEB/ -4.959e-01 2.289e-01 2.363e-02 -7.883e-03 / + CHEB/ -2.872e-01 9.803e-02 3.034e-02 -1.370e-03 / + CHEB/ -1.571e-01 1.264e-02 1.585e-02 8.143e-04 / + +! Reaction index: Chemkin #609; RMG #20822 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), C8H12O2(3461); +C8H12O2(3210)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.978e+01 1.073e+00 -2.953e-01 -4.394e-02 / + CHEB/ 1.638e+01 1.051e+00 2.089e-01 -1.236e-03 / + CHEB/ -3.383e-01 -5.807e-02 4.897e-02 3.200e-02 / + CHEB/ -2.656e-01 -2.199e-02 -1.703e-02 1.319e-02 / + CHEB/ -1.786e-01 4.389e-02 -3.591e-03 3.139e-04 / + CHEB/ -1.297e-01 2.021e-02 3.575e-04 1.059e-04 / + +! Reaction index: Chemkin #610; RMG #22207 +! PDep reaction: PDepNetwork #60 +! Flux pairs: C5H5O(1326), C5H5O(1347); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>hydroperoxyl(17)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.396e+01 -6.063e-02 -4.069e-02 -2.126e-02 / + CHEB/ 2.572e+01 3.936e-02 2.575e-02 1.274e-02 / + CHEB/ 3.025e-01 6.895e-04 7.362e-04 6.695e-04 / + CHEB/ 8.938e-02 3.511e-04 2.439e-04 1.392e-04 / + CHEB/ 2.498e-02 2.984e-04 2.021e-04 1.076e-04 / + CHEB/ 6.393e-03 1.197e-04 8.324e-05 4.660e-05 / + +! Reaction index: Chemkin #611; RMG #4456 +! Library reaction: JetSurF2.0 +! Flux pairs: c-C4H5(852), C2H4(103); H_rad(19), hcch(101); +H_rad(19)+c-C4H5(852)<=>hcch(101)+C2H4(103) 1.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #612; RMG #4458 +! Library reaction: JetSurF2.0 +! Flux pairs: c-C4H5(852), CH2CHO(73); O2(16), CH2CO(107); +O2(16)+c-C4H5(852)<=>CH2CO(107)+CH2CHO(73) 4.800000e+11 0.000 19.000 + +! Reaction index: Chemkin #613; RMG #19911 +! PDep reaction: PDepNetwork #221 +! Flux pairs: C4H5-N(188), c-C4H5(852); +C4H5-N(188)(+M)<=>c-C4H5(852)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.667e+00 4.323e-01 -1.072e-01 9.631e-03 / + CHEB/ 7.036e+00 6.036e-01 -9.966e-02 -1.432e-02 / + CHEB/ -4.005e-01 2.821e-01 -5.689e-03 -1.914e-02 / + CHEB/ -1.601e-01 8.863e-02 2.111e-02 -7.638e-03 / + CHEB/ -5.792e-02 1.647e-02 1.337e-02 7.529e-04 / + CHEB/ -2.002e-02 7.417e-04 2.888e-03 2.279e-03 / + +! Reaction index: Chemkin #614; RMG #22053 +! PDep reaction: PDepNetwork #236 +! Flux pairs: C4H5(3408), c-C4H5(852); +C4H5(3408)(+M)<=>c-C4H5(852)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.179e+00 7.850e-01 -2.012e-01 1.385e-02 / + CHEB/ 3.802e+00 6.785e-01 -4.163e-02 -5.032e-02 / + CHEB/ -4.162e-01 1.900e-01 2.309e-02 -1.054e-02 / + CHEB/ -1.605e-01 9.182e-03 2.216e-02 6.388e-03 / + CHEB/ -5.129e-02 2.359e-04 9.636e-03 5.785e-03 / + CHEB/ -1.830e-02 1.437e-02 4.617e-03 2.216e-03 / + +! Reaction index: Chemkin #615; RMG #22494 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(3601); +C8H12O2(3189)(+M)<=>C8H12O2(3601)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.230e+00 3.798e+00 -4.485e-02 -3.948e-03 / + CHEB/ -2.910e+00 2.243e-01 5.706e-02 4.269e-03 / + CHEB/ -3.508e-01 -4.680e-02 -1.553e-02 5.612e-05 / + CHEB/ -4.743e-02 1.922e-02 -5.432e-03 -1.063e-03 / + CHEB/ -7.925e-02 2.344e-02 5.078e-03 -8.172e-04 / + CHEB/ -5.058e-02 2.826e-03 7.531e-03 2.631e-04 / + +! Reaction index: Chemkin #616; RMG #22650 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(3461); +C8H12O2(3189)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.154e+00 3.031e+00 -2.909e-01 -4.448e-02 / + CHEB/ 3.254e+00 1.038e+00 2.151e-01 -5.174e-03 / + CHEB/ -6.824e-01 -7.233e-02 6.317e-02 2.896e-02 / + CHEB/ -3.258e-01 -4.745e-02 -7.078e-03 1.296e-02 / + CHEB/ -1.739e-01 2.345e-02 1.322e-03 8.149e-05 / + CHEB/ -1.220e-01 6.813e-03 3.483e-03 -3.361e-04 / + +! Reaction index: Chemkin #617; RMG #22651 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), 2BF_radical_3(8); +C8H12O2(3189)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.599e+00 1.930e+00 -4.172e-02 -1.746e-02 / + CHEB/ 1.044e+01 9.210e-02 5.385e-02 2.149e-02 / + CHEB/ -3.775e-01 -2.206e-02 -1.135e-02 -3.154e-03 / + CHEB/ -6.883e-02 4.672e-04 -2.901e-04 -5.477e-04 / + CHEB/ -7.468e-03 2.627e-04 3.594e-05 -1.154e-04 / + CHEB/ -1.738e-03 -1.364e-03 -7.961e-04 -3.325e-04 / + +! Reaction index: Chemkin #618; RMG #22652 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(14); +C8H12O2(3189)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.340e+01 1.940e+00 -3.974e-02 -2.007e-02 / + CHEB/ 2.038e+01 6.933e-02 4.508e-02 2.207e-02 / + CHEB/ -1.140e+00 -1.205e-02 -7.020e-03 -2.569e-03 / + CHEB/ -3.571e-01 3.700e-03 2.148e-03 7.890e-04 / + CHEB/ -1.440e-01 3.056e-03 2.043e-03 1.052e-03 / + CHEB/ -3.943e-02 -2.233e-03 -1.441e-03 -6.919e-04 / + +! Reaction index: Chemkin #619; RMG #22866 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(3461); +C8H12O2(3601)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.868e+00 2.870e+00 -3.045e-01 -4.178e-02 / + CHEB/ 7.377e+00 1.092e+00 1.806e-01 -1.323e-02 / + CHEB/ -6.525e-01 2.884e-02 8.488e-02 2.010e-02 / + CHEB/ -3.966e-01 -4.039e-02 1.049e-02 1.699e-02 / + CHEB/ -2.511e-01 4.016e-03 -5.002e-04 3.762e-03 / + CHEB/ -1.400e-01 -1.891e-03 -3.589e-04 -1.594e-04 / + +! Reaction index: Chemkin #620; RMG #22867 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), 2BF_radical_3(8); +C8H12O2(3601)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.231e+01 1.922e+00 -4.626e-02 -1.921e-02 / + CHEB/ 1.508e+01 9.740e-02 5.657e-02 2.222e-02 / + CHEB/ -3.391e-01 -1.864e-02 -9.029e-03 -1.952e-03 / + CHEB/ -1.983e-01 9.599e-04 9.319e-05 -2.935e-04 / + CHEB/ -1.319e-01 -2.333e-04 -2.937e-04 -2.754e-04 / + CHEB/ -4.358e-02 -2.159e-03 -1.295e-03 -5.627e-04 / + +! Reaction index: Chemkin #621; RMG #22868 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(14); +C8H12O2(3601)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.878e+01 1.938e+00 -4.116e-02 -2.078e-02 / + CHEB/ 2.548e+01 6.874e-02 4.465e-02 2.180e-02 / + CHEB/ -9.382e-01 -1.089e-02 -6.234e-03 -2.154e-03 / + CHEB/ -4.579e-01 4.911e-03 2.961e-03 1.215e-03 / + CHEB/ -2.758e-01 3.760e-03 2.510e-03 1.290e-03 / + CHEB/ -8.970e-02 -2.042e-03 -1.314e-03 -6.251e-04 / + +! Reaction index: Chemkin #622; RMG #23723 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(1422); C6H6O(1445), C8H10O(1422); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.708e+01 3.600e-01 -3.573e-01 -4.238e-02 / + CHEB/ 1.742e+01 1.319e+00 1.020e-01 -3.213e-02 / + CHEB/ -6.475e-01 2.839e-01 1.280e-01 4.518e-04 / + CHEB/ -2.963e-01 -7.512e-02 4.515e-02 1.974e-02 / + CHEB/ -7.199e-02 -7.180e-02 -1.169e-02 1.094e-02 / + CHEB/ -2.082e-02 -3.437e-03 -1.347e-02 -1.239e-03 / + +! Reaction index: Chemkin #623; RMG #24251 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), C8H12O2(2847); +C8H12O2(3525)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.512e-01 -2.555e-01 -3.312e-01 -2.657e-02 / + CHEB/ 8.989e+00 1.194e+00 -8.063e-03 -3.550e-02 / + CHEB/ -4.748e-01 4.989e-01 -2.368e-02 1.572e-02 / + CHEB/ -3.031e-01 2.721e-01 -6.343e-03 -3.940e-03 / + CHEB/ -2.002e-01 1.223e-01 1.552e-02 -5.378e-03 / + CHEB/ -1.421e-01 3.225e-02 1.022e-02 1.406e-03 / + +! Reaction index: Chemkin #624; RMG #20514 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(3525); +C8H12O2(2871)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.717e-01 5.899e-01 -7.298e-02 -1.977e-02 / + CHEB/ 8.267e+00 6.499e-01 -8.809e-02 2.391e-02 / + CHEB/ -4.651e-01 5.155e-01 -7.432e-02 -2.548e-03 / + CHEB/ -3.619e-01 3.145e-01 -1.390e-03 -1.725e-02 / + CHEB/ -2.145e-01 1.357e-01 2.664e-02 -5.491e-03 / + CHEB/ -1.190e-01 5.421e-02 1.816e-02 1.941e-03 / + +! Reaction index: Chemkin #625; RMG #24253 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), C8H12O2(3210); +C8H12O2(3525)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.210e+00 -9.794e-01 -1.174e-01 -4.095e-03 / + CHEB/ 1.540e+01 1.330e+00 -1.789e-01 -7.593e-03 / + CHEB/ -2.113e-01 7.266e-01 -2.771e-03 -4.123e-02 / + CHEB/ -2.403e-01 2.785e-01 5.943e-02 -7.690e-03 / + CHEB/ -1.420e-01 8.911e-02 2.569e-02 9.357e-03 / + CHEB/ -1.197e-01 4.153e-02 2.996e-03 1.497e-03 / + +! Reaction index: Chemkin #626; RMG #22731 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(3525); +C8H12O2(3189)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.565e+00 1.281e+00 -1.198e-01 -5.094e-03 / + CHEB/ -8.893e-01 1.597e+00 -1.533e-01 -2.454e-03 / + CHEB/ -1.110e+00 6.350e-01 2.480e-02 -3.269e-02 / + CHEB/ -4.749e-01 9.130e-02 5.340e-02 -3.347e-03 / + CHEB/ -1.426e-01 -2.561e-02 6.216e-03 5.751e-03 / + CHEB/ -6.071e-02 -2.638e-03 -6.719e-03 -1.066e-03 / + +! Reaction index: Chemkin #627; RMG #23011 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(3525); +C8H12O2(3601)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.530e+00 8.474e-01 -8.698e-02 -1.983e-02 / + CHEB/ 2.039e+00 1.387e+00 -7.875e-02 1.787e-02 / + CHEB/ -1.030e+00 6.653e-01 -4.676e-02 -2.069e-02 / + CHEB/ -5.800e-01 2.743e-01 2.943e-02 -1.278e-02 / + CHEB/ -3.374e-01 4.489e-02 1.686e-02 2.127e-03 / + CHEB/ -1.513e-01 7.743e-05 -9.431e-03 2.185e-03 / + +! Reaction index: Chemkin #628; RMG #24255 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), C8H12O2(3461); +C8H12O2(3525)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.311e+01 7.846e-01 -3.605e-01 -4.100e-02 / + CHEB/ 1.721e+01 1.588e+00 -7.092e-02 -1.689e-02 / + CHEB/ -6.197e-01 5.449e-01 1.746e-02 -2.611e-02 / + CHEB/ -3.438e-01 1.570e-01 4.811e-02 4.237e-03 / + CHEB/ -1.886e-01 4.236e-02 2.289e-02 1.086e-02 / + CHEB/ -1.577e-01 1.360e-02 7.241e-03 -4.358e-04 / + +! Reaction index: Chemkin #629; RMG #24256 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), 2BF_radical_3(8); +C8H12O2(3525)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.895e+01 -8.500e-02 -3.590e-01 3.300e-02 / + CHEB/ 2.392e+01 1.455e+00 4.094e-02 -1.050e-01 / + CHEB/ -6.839e-01 3.819e-01 1.401e-01 -1.435e-02 / + CHEB/ -1.971e-01 5.292e-02 4.227e-02 2.236e-02 / + CHEB/ -8.128e-02 5.187e-03 -5.021e-03 8.480e-03 / + CHEB/ -8.908e-02 -7.534e-03 2.462e-03 -3.145e-04 / + +! Reaction index: Chemkin #630; RMG #24257 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(14); +C8H12O2(3525)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.611e+01 1.397e+00 -3.187e-01 -1.014e-01 / + CHEB/ 3.493e+01 3.308e-01 1.413e-01 1.648e-02 / + CHEB/ -1.534e+00 5.788e-02 5.091e-02 3.034e-02 / + CHEB/ -3.648e-01 9.449e-04 4.916e-03 6.933e-03 / + CHEB/ -1.602e-01 1.132e-02 3.442e-03 -6.131e-05 / + CHEB/ -1.847e-01 3.151e-02 1.603e-02 3.960e-03 / + +! Reaction index: Chemkin #631; RMG #38533 +! PDep reaction: PDepNetwork #396 +! Flux pairs: C2H2O(2693), CHCHO(145); +C2H2O(2693)(+M)<=>CHCHO(145)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.569e+00 2.227e+00 9.343e-02 4.114e-02 / + CHEB/ 2.302e-01 -6.542e-02 -1.132e-01 -3.702e-02 / + CHEB/ 1.990e-01 6.185e-02 -2.754e-02 -1.237e-02 / + CHEB/ 2.734e-02 5.938e-02 -3.802e-03 -1.634e-03 / + CHEB/ -4.132e-02 3.517e-02 1.655e-03 5.949e-04 / + CHEB/ -4.420e-02 1.586e-02 2.194e-03 4.481e-04 / + +! Reaction index: Chemkin #632; RMG #38624 +! PDep reaction: PDepNetwork #396 +! Flux pairs: C2H2O(2693), CH2CO(107); +C2H2O(2693)(+M)<=>CH2CO(107)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.779e+00 2.019e+00 -1.187e-02 -3.621e-03 / + CHEB/ -4.600e-01 5.322e-02 -1.012e-02 -2.181e-04 / + CHEB/ -1.660e-01 4.088e-02 -9.321e-03 -1.273e-03 / + CHEB/ -9.082e-02 2.969e-02 -5.280e-03 -8.027e-04 / + CHEB/ -4.890e-02 1.864e-02 -2.139e-03 -4.939e-04 / + CHEB/ -2.246e-02 1.008e-02 -3.244e-04 -3.025e-04 / + +! Reaction index: Chemkin #633; RMG #1115 +! Library reaction: CurranPentane +! Flux pairs: H_rad(19), PC4H9(264); C4H8-1(270), PC4H9(264); +H_rad(19)+C4H8-1(270)<=>PC4H9(264) 2.500000e+11 0.510 2.620 + +! Reaction index: Chemkin #634; RMG #1118 +! Library reaction: CurranPentane +! Flux pairs: PC4H9(264), C4H8-1(270); O2(16), hydroperoxyl(17); +O2(16)+PC4H9(264)<=>hydroperoxyl(17)+C4H8-1(270) 8.370000e-01 3.590 11.960 + +! Reaction index: Chemkin #635; RMG #4334 +! Library reaction: JetSurF2.0 +! Flux pairs: C4H8-1(270), C2H5(127); H_rad(19), C2H4(103); +H_rad(19)+C4H8-1(270)<=>C2H4(103)+C2H5(127) 1.600000e+22 -2.390 11.180 + +! Reaction index: Chemkin #636; RMG #4335 +! Library reaction: JetSurF2.0 +! Flux pairs: C4H8-1(270), C3H6(177); H_rad(19), R1_44(40); +H_rad(19)+C4H8-1(270)<=>R1_44(40)+C3H6(177) 3.200000e+22 -2.390 11.180 + +! Reaction index: Chemkin #637; RMG #4346 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(264), C4H8-1(270); H_rad(19), H2(23); +H_rad(19)+PC4H9(264)<=>H2(23)+C4H8-1(270) 1.800000e+12 0.000 0.000 + +! Reaction index: Chemkin #638; RMG #12723 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), P3-2(60); 2BF(1), C4H8-1(270); +2BF(1)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.460e+01 -9.528e-01 -3.516e-01 4.971e-02 / + CHEB/ 3.303e+01 2.031e+00 -1.632e-01 -1.769e-01 / + CHEB/ -4.237e-01 6.273e-01 2.456e-01 3.377e-02 / + CHEB/ -4.978e-01 -9.888e-02 6.332e-02 2.228e-02 / + CHEB/ -1.357e-01 -1.070e-01 -1.009e-02 -4.121e-03 / + CHEB/ 1.590e-02 -6.248e-03 1.301e-03 6.881e-03 / + +! Reaction index: Chemkin #639; RMG #12751 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), P3-2(60); NC3H7(175), C4H8-1(270); +NC3H7(175)+C5H5O(1326)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.567e+01 -1.649e+00 -3.358e-01 1.274e-02 / + CHEB/ 1.093e+01 1.685e+00 1.613e-01 -1.091e-01 / + CHEB/ -1.849e-01 5.218e-02 1.570e-01 6.350e-02 / + CHEB/ -3.298e-01 -1.870e-01 -2.525e-02 3.430e-03 / + CHEB/ -9.149e-02 -1.552e-02 -1.175e-02 3.849e-03 / + CHEB/ -1.094e-02 3.368e-02 2.934e-03 4.813e-03 / + +! Reaction index: Chemkin #640; RMG #12779 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), P3-2(60); C8H12O(1334), C4H8-1(270); +C8H12O(1334)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.045e+01 4.169e-01 -3.329e-01 -3.133e-02 / + CHEB/ 1.815e+01 1.419e+00 1.310e-01 -3.373e-02 / + CHEB/ -3.055e-01 1.714e-01 1.072e-01 4.525e-03 / + CHEB/ -1.968e-01 -1.038e-01 3.733e-02 1.711e-02 / + CHEB/ -5.904e-02 -3.813e-02 -3.163e-03 1.440e-02 / + CHEB/ -4.075e-02 1.875e-02 -8.032e-03 1.422e-03 / + +! Reaction index: Chemkin #641; RMG #12807 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), P3-2(60); C8H12O(1300), C4H8-1(270); +C8H12O(1300)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.471e+01 7.827e-01 -1.636e-01 4.787e-02 / + CHEB/ 8.701e+00 1.085e+00 -6.627e-02 -1.460e-01 / + CHEB/ -5.451e-02 2.495e-01 2.125e-01 5.400e-02 / + CHEB/ -2.899e-01 -1.686e-01 6.615e-03 2.950e-02 / + CHEB/ -9.001e-02 -6.113e-02 -3.982e-02 -6.445e-03 / + CHEB/ 4.431e-03 3.417e-02 -1.254e-03 -9.943e-04 / + +! Reaction index: Chemkin #642; RMG #12835 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), P3-2(60); C8H12O(1732), C4H8-1(270); +C8H12O(1732)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.903e+00 1.575e+00 -1.967e-01 -4.338e-02 / + CHEB/ 2.157e+00 4.203e-01 1.592e-01 4.724e-03 / + CHEB/ 3.747e-01 -4.034e-02 8.761e-03 2.200e-02 / + CHEB/ -1.321e-02 -1.827e-02 -1.034e-02 -1.008e-03 / + CHEB/ -3.594e-02 1.976e-02 7.393e-03 -5.641e-04 / + CHEB/ -2.629e-02 7.213e-03 5.476e-03 2.627e-03 / + +! Reaction index: Chemkin #643; RMG #12863 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), P3-2(60); C8H12O(1825), C4H8-1(270); +C8H12O(1825)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.159e+01 1.022e+00 -3.022e-01 -2.384e-02 / + CHEB/ 1.329e+01 7.390e-01 1.294e-01 -4.382e-02 / + CHEB/ -5.057e-01 1.067e-01 9.246e-02 1.648e-02 / + CHEB/ -2.118e-01 5.802e-03 2.692e-02 1.883e-02 / + CHEB/ -1.441e-01 1.851e-02 3.623e-03 3.134e-03 / + CHEB/ -8.873e-02 1.206e-02 3.215e-03 3.129e-04 / + +! Reaction index: Chemkin #644; RMG #12891 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), P3-2(60); C8H12O(1354), C4H8-1(270); +C8H12O(1354)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.660e+00 2.000e+00 -1.179e-05 -2.080e-06 / + CHEB/ 7.814e+00 2.149e-05 3.670e-06 -1.089e-06 / + CHEB/ -2.397e-01 3.931e-06 3.856e-06 2.479e-07 / + CHEB/ -5.890e-02 4.749e-07 1.513e-06 1.322e-06 / + CHEB/ -2.341e-02 4.801e-07 -2.445e-07 2.581e-07 / + CHEB/ -1.072e-02 6.204e-07 -2.567e-07 -1.098e-07 / + +! Reaction index: Chemkin #645; RMG #15050 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), P3-2(60); C8H12O(1339), C4H8-1(270); +C8H12O(1339)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.836e+01 2.719e-01 -7.312e-02 1.334e-02 / + CHEB/ 2.326e+01 4.599e-01 -1.049e-01 1.148e-02 / + CHEB/ -1.427e-01 2.970e-01 -3.505e-02 -9.070e-03 / + CHEB/ -1.575e-01 1.578e-01 9.889e-03 -1.569e-02 / + CHEB/ -1.352e-01 8.035e-02 1.862e-02 -9.472e-03 / + CHEB/ -9.092e-02 4.582e-02 1.044e-02 -1.514e-03 / + +! Reaction index: Chemkin #646; RMG #16909 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), P3-2(60); C8H12O(1363), C4H8-1(270); +C8H12O(1363)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.497e+01 1.810e-01 -6.141e-02 1.132e-02 / + CHEB/ 2.100e+01 3.228e-01 -1.032e-01 1.594e-02 / + CHEB/ -6.735e-02 2.310e-01 -5.970e-02 2.534e-03 / + CHEB/ -8.705e-02 1.347e-01 -1.891e-02 -7.370e-03 / + CHEB/ -7.724e-02 6.698e-02 3.323e-03 -9.255e-03 / + CHEB/ -4.633e-02 3.243e-02 8.115e-03 -5.745e-03 / + +! Reaction index: Chemkin #647; RMG #20271 +! PDep reaction: PDepNetwork #231 +! Flux pairs: C2H4(103), C4H8-1(270); C2H4(103), C4H8-1(270); +C2H4(103)+C2H4(103)(+M)<=>C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.471e+01 1.900e-01 -2.498e-01 -6.189e-02 / + CHEB/ 1.900e+01 8.811e-01 -3.107e-02 7.236e-03 / + CHEB/ -3.439e-01 4.853e-01 5.579e-02 -3.789e-03 / + CHEB/ -3.524e-01 1.123e-01 4.141e-02 -1.382e-03 / + CHEB/ -1.791e-01 -1.934e-02 1.508e-02 3.944e-03 / + CHEB/ -5.423e-02 -1.686e-02 5.199e-03 3.219e-03 / + +! Reaction index: Chemkin #648; RMG #23652 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(4192); +C8H12O2(2871)(+M)<=>C8H12O2(4192)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.226e+00 -1.146e+00 -1.026e-01 -1.976e-03 / + CHEB/ 1.123e+01 1.074e+00 -1.530e-01 4.271e-02 / + CHEB/ -5.286e-01 6.695e-01 -4.717e-02 -1.128e-02 / + CHEB/ -7.190e-01 2.643e-01 5.576e-02 -1.545e-02 / + CHEB/ -3.599e-01 5.262e-02 4.746e-02 4.101e-03 / + CHEB/ -1.336e-01 1.924e-02 7.121e-03 7.107e-03 / + +! Reaction index: Chemkin #649; RMG #25469 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), C8H12O2(3210); +C8H12O2(4192)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.243e+01 -2.195e+00 -2.314e-01 1.381e-02 / + CHEB/ 1.541e+01 2.139e+00 -2.363e-01 -6.878e-03 / + CHEB/ -7.284e-01 6.428e-01 2.884e-02 -2.882e-02 / + CHEB/ -4.598e-01 3.179e-02 3.993e-02 1.438e-03 / + CHEB/ -1.137e-01 -1.277e-02 -2.067e-03 2.606e-03 / + CHEB/ -2.517e-02 3.065e-02 -5.428e-03 -1.559e-03 / + +! Reaction index: Chemkin #650; RMG #25467 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), C8H12O2(2847); +C8H12O2(4192)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.404e+00 -1.671e+00 -3.339e-01 -4.041e-02 / + CHEB/ 1.062e+01 1.798e+00 -2.079e-02 -1.759e-02 / + CHEB/ -1.091e+00 7.125e-01 -2.417e-02 9.518e-03 / + CHEB/ -8.627e-01 2.584e-01 1.545e-02 -9.980e-03 / + CHEB/ -3.577e-01 5.984e-02 1.399e-02 -2.775e-04 / + CHEB/ -1.003e-01 1.107e-02 -1.179e-02 4.799e-03 / + +! Reaction index: Chemkin #651; RMG #23943 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(4192); +C8H12O2(3189)(+M)<=>C8H12O2(4192)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.455e+00 -2.586e-01 -1.747e-01 1.148e-02 / + CHEB/ 5.173e-01 2.127e+00 -1.688e-01 1.430e-03 / + CHEB/ -1.366e+00 6.976e-01 7.043e-02 -2.746e-02 / + CHEB/ -8.029e-01 6.199e-02 7.038e-02 1.055e-03 / + CHEB/ -2.981e-01 -9.924e-04 8.262e-03 2.513e-03 / + CHEB/ -1.081e-01 3.974e-02 -7.392e-03 -2.729e-03 / + +! Reaction index: Chemkin #652; RMG #23984 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(4192); +C8H12O2(3601)(+M)<=>C8H12O2(4192)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.874e-01 -7.206e-01 -1.172e-01 -5.421e-03 / + CHEB/ 3.900e+00 1.812e+00 -1.329e-01 2.529e-02 / + CHEB/ -1.043e+00 7.639e-01 -4.211e-03 -2.102e-02 / + CHEB/ -8.611e-01 1.766e-01 6.788e-02 -3.889e-03 / + CHEB/ -4.212e-01 -1.773e-02 1.959e-02 7.420e-03 / + CHEB/ -1.373e-01 8.231e-03 -9.152e-03 -3.317e-05 / + +! Reaction index: Chemkin #653; RMG #25433 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), C8H12O2(3525); +C8H12O2(4192)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.978e-01 4.142e-01 -1.032e-01 4.877e-03 / + CHEB/ 8.344e+00 7.327e-01 -1.720e-01 4.044e-03 / + CHEB/ -3.733e-01 5.042e-01 -9.440e-02 -6.614e-03 / + CHEB/ -2.550e-01 2.659e-01 -2.423e-02 -1.133e-02 / + CHEB/ -1.390e-01 1.063e-01 8.972e-03 -7.432e-03 / + CHEB/ -7.273e-02 3.570e-02 1.113e-02 -9.289e-04 / + +! Reaction index: Chemkin #654; RMG #25471 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), C8H12O2(3461); +C8H12O2(4192)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.589e+01 -1.131e-01 -5.456e-01 -1.083e-02 / + CHEB/ 1.687e+01 2.161e+00 -3.305e-02 -1.918e-02 / + CHEB/ -9.382e-01 2.742e-01 4.586e-02 -4.046e-03 / + CHEB/ -4.859e-01 -6.522e-02 2.777e-02 5.456e-03 / + CHEB/ -1.781e-01 -2.060e-02 1.026e-02 7.137e-03 / + CHEB/ -9.304e-02 1.798e-02 -2.968e-03 3.365e-03 / + +! Reaction index: Chemkin #655; RMG #25472 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), 2BF_radical_3(8); +C8H12O2(4192)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.198e+01 -3.992e-01 -4.896e-01 2.421e-02 / + CHEB/ 2.369e+01 1.297e+00 2.589e-02 -6.845e-02 / + CHEB/ -7.924e-01 1.814e-01 8.274e-02 -1.538e-02 / + CHEB/ -3.577e-01 -4.331e-02 3.928e-02 1.593e-02 / + CHEB/ -1.548e-01 1.108e-02 -1.600e-04 5.303e-03 / + CHEB/ -9.058e-02 5.671e-02 -1.384e-03 -4.905e-03 / + +! Reaction index: Chemkin #656; RMG #25473 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(14); +C8H12O2(4192)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.986e+01 1.194e+00 -3.897e-01 -9.850e-02 / + CHEB/ 3.551e+01 1.763e-02 2.534e-02 1.371e-02 / + CHEB/ -1.721e+00 -2.845e-02 1.695e-02 2.579e-02 / + CHEB/ -7.069e-01 6.281e-02 2.745e-02 4.915e-03 / + CHEB/ -2.730e-01 3.873e-02 8.831e-03 -5.084e-03 / + CHEB/ -1.211e-01 2.290e-02 8.418e-03 8.005e-04 / + +! Reaction index: Chemkin #657; RMG #74 +! Library reaction: 2BF_kinetics_wo_rotors +! Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(40), P1_44(41); +R1_44(40)+2BF(1)<=>P1_44(41)+2BF_radical_0(2) 5.953140e-05 4.904 7.786 + +! Reaction index: Chemkin #658; RMG #242 +! Library reaction: CurranPentane +! Flux pairs: H_rad(19), P1_44(41); R1_44(40), P1_44(41); +H_rad(19)+R1_44(40)(+M)<=>P1_44(41)(+M) 1.270e+16 -0.630 0.383 +P1_44(41)/2.00/ H2O(27)/6.00/ H2(23)/2.00/ CO(108)/1.50/ + LOW/ 2.477e+33 -4.760 2.440 / + TROE/ 7.830e-01 74 2.94e+03 6.96e+03 / + +! Reaction index: Chemkin #659; RMG #243 +! Library reaction: CurranPentane +! Flux pairs: P1_44(41), R1_44(40); H_rad(19), H2(23); +H_rad(19)+P1_44(41)<=>H2(23)+R1_44(40) 6.140000e+05 2.500 9.587 + +! Reaction index: Chemkin #660; RMG #261 +! Library reaction: CurranPentane +! Flux pairs: R1_44(40), P1_44(41); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+R1_44(40)<=>O2(16)+P1_44(41) 1.160000e+05 2.230 -3.022 + +! Reaction index: Chemkin #661; RMG #319 +! Library reaction: CurranPentane +! Flux pairs: C2H5(127), C2H4(103); R1_44(40), P1_44(41); +R1_44(40)+C2H5(127)<=>P1_44(41)+C2H4(103) 1.180000e+04 2.450 -2.921 + +! Reaction index: Chemkin #662; RMG #1031 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(178), NC3H7O2H(179); P1_44(41), R1_44(40); +P1_44(41)+NC3H7O2(178)<=>R1_44(40)+NC3H7O2H(179) 1.120000e+13 0.000 24.640 + +! Reaction index: Chemkin #663; RMG #3300 +! Library reaction: NOx2018 +! Flux pairs: CH2O(86), CO(108); R1_44(40), H_rad(19); R1_44(40), P1_44(41); +CH2O(86)+R1_44(40)<=>H_rad(19)+CO(108)+P1_44(41) 1.900000e+11 0.887 24.224 + +! Reaction index: Chemkin #664; RMG #4313 +! Library reaction: JetSurF2.0 +! Flux pairs: IC3H7(176), C3H6(177); R1_44(40), P1_44(41); +R1_44(40)+IC3H7(176)<=>P1_44(41)+C3H6(177) 2.200000e+14 -0.680 0.000 + +! Reaction index: Chemkin #665; RMG #4320 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(175), C3H6(177); R1_44(40), P1_44(41); +R1_44(40)+NC3H7(175)<=>P1_44(41)+C3H6(177) 1.100000e+13 0.000 0.000 + +! Reaction index: Chemkin #666; RMG #4351 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(264), C4H8-1(270); R1_44(40), P1_44(41); +R1_44(40)+PC4H9(264)<=>P1_44(41)+C4H8-1(270) 1.100000e+13 0.000 0.000 + +! Reaction index: Chemkin #667; RMG #11656 +! Template reaction: H_Abstraction +! Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +R1_44(40)+2BF(1)<=>P1_44(41)+2BF_radical_2(6) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #668; RMG #11657 +! Template reaction: H_Abstraction +! Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +R1_44(40)+2BF(1)<=>P1_44(41)+2BF_radical_1(4) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #669; RMG #11658 +! Template reaction: H_Abstraction +! Flux pairs: P1_44(41), R1_44(40); 2BF_radical_3(8), 2BF(1); +! From training reaction 830 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(41)+2BF_radical_3(8)<=>R1_44(40)+2BF(1) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #670; RMG #11659 +! Template reaction: H_Abstraction +! Flux pairs: P1_44(41), R1_44(40); C8H11O(10), 2BF(1); +! From training reaction 844 used for C_methane;Cd_rad/Cd +! Exact match found for rate rule [C_methane;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(41)+C8H11O(10)<=>R1_44(40)+2BF(1) 1.032000e-02 4.340 13.400 + +! Reaction index: Chemkin #671; RMG #11660 +! Template reaction: H_Abstraction +! Flux pairs: P1_44(41), R1_44(40); C8H11O(12), 2BF(1); +! From training reaction 844 used for C_methane;Cd_rad/Cd +! Exact match found for rate rule [C_methane;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(41)+C8H11O(12)<=>R1_44(40)+2BF(1) 1.032000e-02 4.340 13.400 + +! Reaction index: Chemkin #672; RMG #11661 +! Template reaction: H_Abstraction +! Flux pairs: P1_44(41), R1_44(40); C8H11O(14), 2BF(1); +! Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(41)+C8H11O(14)<=>R1_44(40)+2BF(1) 2.203579e-02 4.340 9.811 + +! Reaction index: Chemkin #673; RMG #23 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(28), OH_rad(18); H2O2(28), OH_rad(18); +H2O2(28)(+M)<=>OH_rad(18)+OH_rad(18)(+M) 2.000e+12 0.900 48.750 +N2/1.50/ H2O(27)/7.50/ H2O2(28)/7.70/ H2(23)/3.70/ O2(16)/1.20/ CO(108)/2.80/ + LOW/ 2.490e+24 -2.300 48.750 / + TROE/ 4.200e-01 1e+30 1e+30 / + +! Reaction index: Chemkin #674; RMG #24 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(28), hydroperoxyl(17); H_rad(19), H2(23); +H_rad(19)+H2O2(28)<=>hydroperoxyl(17)+H2(23) 5.020000e+06 2.070 4.300 + +! Reaction index: Chemkin #675; RMG #33 +! Library reaction: primaryH2O2 +hydroperoxyl(17)+hydroperoxyl(17)<=>O2(16)+H2O2(28) 1.030000e+14 0.000 11.040 +DUPLICATE +! Reaction index: Chemkin #676; RMG #33 +! Library reaction: primaryH2O2 +hydroperoxyl(17)+hydroperoxyl(17)<=>O2(16)+H2O2(28) 1.940000e+11 0.000 -1.409 +DUPLICATE + + +! Reaction index: Chemkin #677; RMG #34 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), H2O2(28); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+hydroperoxyl(17)+M<=>O2(16)+H2O2(28)+M 6.840e+14 0.000 -1.950 + + +! Reaction index: Chemkin #678; RMG #49 +! Library reaction: primaryH2O2 +! Flux pairs: H_rad(19), H2O2(28); hydroperoxyl(17), H2O2(28); +H_rad(19)+hydroperoxyl(17)+M<=>H2O2(28)+M 6.000e+14 1.250 -0.270 + + +! Reaction index: Chemkin #679; RMG #246 +! Library reaction: CurranPentane +! Flux pairs: P1_44(41), R1_44(40); hydroperoxyl(17), H2O2(28); +hydroperoxyl(17)+P1_44(41)<=>H2O2(28)+R1_44(40) 1.695000e+01 3.740 21.010 + +! Reaction index: Chemkin #680; RMG #3298 +! Library reaction: NOx2018 +! Flux pairs: CH2O(86), CO(108); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(28); +hydroperoxyl(17)+CH2O(86)<=>H_rad(19)+H2O2(28)+CO(108) 2.500000e+14 0.027 30.120 + +! Reaction index: Chemkin #681; RMG #4291 +! Library reaction: JetSurF2.0 +! Flux pairs: C2H5(127), C2H4(103); hydroperoxyl(17), H2O2(28); +hydroperoxyl(17)+C2H5(127)<=>H2O2(28)+C2H4(103) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #682; RMG #6940 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+2BF_radical_2(6)<=>hydroperoxyl(17)+2BF(1) 2.101105e-03 4.133 0.542 + +! Reaction index: Chemkin #683; RMG #6941 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_1(4), 2BF(1); +! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+2BF_radical_1(4)<=>hydroperoxyl(17)+2BF(1) 2.101105e-03 4.133 0.542 + +! Reaction index: Chemkin #684; RMG #6942 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), H2O2(28); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF(1)<=>H2O2(28)+2BF_radical_3(8) 2.743822e-03 4.451 7.588 + +! Reaction index: Chemkin #685; RMG #6943 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_0(2), 2BF(1); +! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+2BF_radical_0(2)<=>hydroperoxyl(17)+2BF(1) 1.773899e+00 3.328 1.143 + +! Reaction index: Chemkin #686; RMG #6944 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(10), 2BF(1); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+C8H11O(10)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #687; RMG #6945 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(12), 2BF(1); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+C8H11O(12)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #688; RMG #6946 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(14), 2BF(1); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+C8H11O(14)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #689; RMG #7193 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_3(8)<=>H2O2(28)+C8H10O(1422) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #690; RMG #7344 +! Template reaction: Disproportionation +! Flux pairs: NC3H7(175), C3H6(177); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+NC3H7(175)<=>H2O2(28)+C3H6(177) 2.059520e+14 -1.084 0.000 + +! Reaction index: Chemkin #691; RMG #25805 +! Template reaction: Disproportionation +! Flux pairs: hydroperoxyl(17), H2O2(28); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +hydroperoxyl(17)+PB8(20)<=>H2O2(28)+2BF(1) 1.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #692; RMG #25806 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+PB9(21)<=>H2O2(28)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #693; RMG #25807 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+PB10(22)<=>H2O2(28)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #694; RMG #25931 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C4H8-1(270); PC4H9(264), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+2BF_radical_2(6)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #695; RMG #25933 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); PC4H9(264), C4H8-1(270); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+2BF_radical_1(4)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #696; RMG #25935 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); PC4H9(264), C4H8-1(270); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+2BF_radical_3(8)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.097 + +! Reaction index: Chemkin #697; RMG #25937 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); PC4H9(264), C4H8-1(270); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+2BF_radical_0(2)<=>C4H8-1(270)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #698; RMG #25939 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); PC4H9(264), C4H8-1(270); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+C8H11O(10)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #699; RMG #25941 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); PC4H9(264), C4H8-1(270); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+C8H11O(12)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #700; RMG #25943 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); PC4H9(264), C4H8-1(270); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +PC4H9(264)+C8H11O(14)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #701; RMG #25961 +! Template reaction: Disproportionation +! Flux pairs: R1_44(40), P1_44(41); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +R1_44(40)+PB8(20)<=>P1_44(41)+2BF(1) 3.543620e+12 -0.187 0.000 + +! Reaction index: Chemkin #702; RMG #25962 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+PB9(21)<=>P1_44(41)+2BF(1) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #703; RMG #25963 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+PB10(22)<=>P1_44(41)+2BF(1) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #704; RMG #26074 +! PDep reaction: PDepNetwork #252 +! Flux pairs: C5H5O(1326), C5H5O(1347); CH3O2(122), CH3O2(122); +CH3O2(122)+C5H5O(1326)(+M)<=>CH3O2(122)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.427e+01 -5.501e-02 -3.704e-02 -1.950e-02 / + CHEB/ 2.593e+01 3.595e-02 2.365e-02 1.185e-02 / + CHEB/ 3.044e-01 7.942e-05 2.886e-04 3.981e-04 / + CHEB/ 9.289e-02 2.879e-04 1.938e-04 1.043e-04 / + CHEB/ 2.602e-02 2.678e-04 1.816e-04 9.694e-05 / + CHEB/ 6.687e-03 1.131e-04 7.861e-05 4.396e-05 / + +! Reaction index: Chemkin #705; RMG #26189 +! PDep reaction: PDepNetwork #276 +! Flux pairs: C6H11O(3037), C6H11O(2185); +C6H11O(3037)(+M)<=>C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.338e+00 4.695e-01 -1.133e-01 7.767e-03 / + CHEB/ 3.084e+00 8.161e-01 -1.767e-01 2.682e-03 / + CHEB/ -2.967e-01 5.545e-01 -8.385e-02 -1.419e-02 / + CHEB/ -2.595e-01 3.105e-01 -1.874e-02 -1.550e-02 / + CHEB/ -1.584e-01 1.460e-01 6.962e-03 -7.332e-03 / + CHEB/ -7.777e-02 5.291e-02 1.148e-02 -6.323e-04 / + +! Reaction index: Chemkin #706; RMG #26257 +! PDep reaction: PDepNetwork #276 +! Flux pairs: C6H11O(3037), CH2CO(107); C6H11O(3037), PC4H9(264); +C6H11O(3037)(+M)<=>CH2CO(107)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.107e+00 -5.716e-01 -4.232e-01 5.112e-02 / + CHEB/ 1.271e+01 1.050e+00 -5.529e-02 -7.034e-02 / + CHEB/ -2.490e-01 3.616e-01 7.302e-02 -3.126e-02 / + CHEB/ -1.633e-01 2.123e-01 3.472e-02 -9.587e-03 / + CHEB/ -5.446e-02 1.162e-01 1.357e-02 -2.031e-03 / + CHEB/ -2.108e-02 3.034e-02 9.455e-03 8.786e-04 / + +! Reaction index: Chemkin #707; RMG #371 +! Library reaction: CurranPentane +! Flux pairs: CH3CO(104), CO(108); CH3CO(104), R1_44(40); +CH3CO(104)(+M)<=>CO(108)+R1_44(40)(+M) 1.070e+12 0.630 16.900 + + LOW/ 5.650e+18 -0.970 14.600 / + TROE/ 6.290e-01 8.73e+09 5.52 7.6e+07 / + +! Reaction index: Chemkin #708; RMG #372 +! Library reaction: CurranPentane +! Flux pairs: CH3CO(104), CH2CO(107); H_rad(19), H2(23); +H_rad(19)+CH3CO(104)<=>H2(23)+CH2CO(107) 2.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #709; RMG #374 +! Library reaction: CurranPentane +! Flux pairs: CH3CO(104), CH2CO(107); R1_44(40), P1_44(41); +R1_44(40)+CH3CO(104)<=>P1_44(41)+CH2CO(107) 5.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #710; RMG #394 +! Library reaction: CurranPentane +! Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CH2CO(107); +CH3CO(104)(+M)<=>H_rad(19)+CH2CO(107)(+M) 9.413e+07 1.917 44.987 + + LOW/ 1.516e+51 -10.270 55.390 / + TROE/ 6.009e-01 8.1e+09 668 5e+09 / + +! Reaction index: Chemkin #711; RMG #3271 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CHO(73), CH3CO(104); H_rad(19), H_rad(19); +H_rad(19)+CH2CHO(73)<=>H_rad(19)+CH3CO(104) 2.200000e+13 0.000 0.000 + +! Reaction index: Chemkin #712; RMG #3279 +! Library reaction: FFCM1(-) +! Flux pairs: CH3CO(104), CO(108); OH_rad(18), OH_rad(18); OH_rad(18), R1_44(40); +OH_rad(18)+CH3CO(104)<=>OH_rad(18)+CO(108)+R1_44(40) 3.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #713; RMG #3281 +! Library reaction: FFCM1(-) +! Flux pairs: CH3CO(104), CH2CO(107); O2(16), hydroperoxyl(17); +O2(16)+CH3CO(104)<=>hydroperoxyl(17)+CH2CO(107) 2.300000e+10 0.000 0.000 + +! Reaction index: Chemkin #714; RMG #3421 +! Library reaction: NOx2018 +! Flux pairs: CH3CO(104), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); +H_rad(19)+CH3CO(104)<=>H_rad(19)+CO(108)+R1_44(40) 1.200000e+23 -2.473 19.927 + +! Reaction index: Chemkin #715; RMG #3422 +! Library reaction: NOx2018 +! Flux pairs: CH3CO(104), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); +O2(16)+CH3CO(104)<=>OH_rad(18)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 + PLOG/ 0.100000 5.100e+22 -3.524 3.255 / + PLOG/ 1.000000 4.900e+23 -3.712 5.895 / + PLOG/ 10.000000 4.800e+22 -3.303 8.598 / + +! Reaction index: Chemkin #716; RMG #18996 +! PDep reaction: PDepNetwork #216 +! Flux pairs: CH2CHO(73), CH3CO(104); +CH2CHO(73)(+M)<=>CH3CO(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.106e+00 3.691e-01 -7.200e-02 4.557e-03 / + CHEB/ 1.087e+01 5.842e-01 -8.643e-02 -4.991e-03 / + CHEB/ -1.572e-01 3.153e-01 -1.045e-02 -1.292e-02 / + CHEB/ -1.278e-01 1.184e-01 1.956e-02 -6.578e-03 / + CHEB/ -6.142e-02 2.608e-02 1.608e-02 6.570e-04 / + CHEB/ -2.242e-02 -2.674e-03 5.992e-03 2.579e-03 / + +! Reaction index: Chemkin #717; RMG #19623 +! PDep reaction: PDepNetwork #207 +! Flux pairs: C6H11O(2185), CH3CO(104); C6H11O(2185), C4H8-1(270); +C6H11O(2185)(+M)<=>CH3CO(104)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.301e-01 -1.201e+00 -2.167e-01 2.938e-02 / + CHEB/ 9.641e+00 1.120e+00 -2.054e-01 -1.577e-02 / + CHEB/ -2.829e-01 5.574e-01 -1.726e-02 -3.743e-02 / + CHEB/ -1.120e-01 2.576e-01 2.229e-02 -1.545e-02 / + CHEB/ -7.135e-02 1.116e-01 1.801e-02 -1.807e-03 / + CHEB/ -6.647e-02 3.102e-02 1.364e-02 1.017e-03 / + +! Reaction index: Chemkin #718; RMG #20106 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+2BF_radical_2(6)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 + +! Reaction index: Chemkin #719; RMG #20109 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+2BF_radical_1(4)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 + +! Reaction index: Chemkin #720; RMG #20112 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+2BF_radical_3(8)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.445 + +! Reaction index: Chemkin #721; RMG #20115 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+2BF_radical_0(2)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 + +! Reaction index: Chemkin #722; RMG #20118 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+C8H11O(10)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 + +! Reaction index: Chemkin #723; RMG #20121 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+C8H11O(12)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 + +! Reaction index: Chemkin #724; RMG #20124 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); CH3CO(104), CH2CO(107); +! Estimated from node Root_Ext-2R!H-R +! Multiplied by reaction path degeneracy 3.0 +CH3CO(104)+C8H11O(14)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 + +! Reaction index: Chemkin #725; RMG #26168 +! PDep reaction: PDepNetwork #276 +! Flux pairs: C6H11O(3037), CH3CO(104); C6H11O(3037), C4H8-1(270); +C6H11O(3037)(+M)<=>CH3CO(104)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.719e+00 4.970e-01 -1.197e-01 1.236e-02 / + CHEB/ 6.329e+00 7.049e-01 -9.948e-02 -2.314e-02 / + CHEB/ -3.606e-01 3.719e-01 6.585e-03 -3.168e-02 / + CHEB/ -2.140e-01 1.713e-01 2.946e-02 -1.307e-02 / + CHEB/ -1.046e-01 5.497e-02 2.820e-02 -1.278e-03 / + CHEB/ -3.648e-02 -4.681e-03 2.091e-02 3.182e-03 / + +! Reaction index: Chemkin #726; RMG #7515 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(1423); +2BF_radical_2(6)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.072e-01 7.537e-01 1.060e-01 -9.575e-03 / + CHEB/ 1.013e+01 1.982e-01 -1.577e-01 4.732e-02 / + CHEB/ -1.317e-01 2.392e-01 -1.047e-01 4.460e-03 / + CHEB/ -1.983e-01 1.679e-01 -4.008e-02 -5.836e-03 / + CHEB/ -1.149e-01 1.049e-01 -7.957e-03 -1.958e-02 / + CHEB/ -4.183e-02 4.541e-02 8.838e-03 -1.781e-02 / + +! Reaction index: Chemkin #727; RMG #7972 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(1423); +2BF_radical_0(2)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.168e+00 -6.166e-01 -1.970e-01 3.095e-02 / + CHEB/ 1.302e+01 1.079e+00 -1.069e-01 -3.091e-03 / + CHEB/ 3.187e-01 5.179e-01 -6.340e-02 -4.415e-02 / + CHEB/ -1.557e-01 2.845e-01 1.071e-02 -2.122e-02 / + CHEB/ -1.435e-01 1.062e-01 3.489e-02 -1.473e-02 / + CHEB/ -7.458e-02 9.543e-03 3.100e-02 -5.798e-03 / + +! Reaction index: Chemkin #728; RMG #8113 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(1423); +2BF_radical_1(4)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.465e+00 1.177e-01 -1.430e-01 -4.950e-03 / + CHEB/ 1.453e+01 8.731e-01 -6.884e-02 -1.617e-02 / + CHEB/ 4.309e-01 3.057e-01 -4.022e-02 1.165e-02 / + CHEB/ -4.711e-02 1.808e-01 -6.501e-03 -6.902e-03 / + CHEB/ -1.433e-01 1.126e-01 2.626e-02 -1.986e-02 / + CHEB/ -9.335e-02 2.830e-02 2.798e-02 -1.074e-02 / + +! Reaction index: Chemkin #729; RMG #8366 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(1423); +2BF_radical_3(8)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.278e+00 -8.518e-01 1.975e-02 2.588e-04 / + CHEB/ 1.675e+01 8.568e-01 -2.957e-01 3.068e-02 / + CHEB/ 2.096e-01 5.831e-01 -1.347e-01 -2.648e-02 / + CHEB/ -6.464e-02 2.517e-01 -6.096e-03 -2.391e-02 / + CHEB/ -8.060e-02 8.961e-02 2.592e-02 -1.824e-02 / + CHEB/ -6.709e-02 3.312e-02 1.786e-02 -7.832e-03 / + +! Reaction index: Chemkin #730; RMG #8537 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(1423); +C8H11O(10)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.601e-01 4.412e-01 -7.498e-02 -3.788e-02 / + CHEB/ 6.531e+00 5.357e-01 -7.735e-02 6.061e-02 / + CHEB/ 2.578e-01 3.305e-01 -7.448e-02 -3.023e-03 / + CHEB/ -8.415e-02 1.626e-01 -1.641e-02 -1.546e-02 / + CHEB/ -7.018e-02 6.743e-02 8.520e-03 -2.301e-02 / + CHEB/ -5.191e-02 2.285e-02 2.073e-02 -1.562e-02 / + +! Reaction index: Chemkin #731; RMG #8678 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(1423); +C8H11O(12)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.943e-02 -2.606e-01 -2.092e-01 -4.708e-02 / + CHEB/ 7.152e+00 1.264e+00 -4.621e-02 2.424e-02 / + CHEB/ 5.108e-01 2.036e-01 -1.357e-02 1.304e-02 / + CHEB/ -2.043e-02 1.384e-01 -2.799e-02 -5.271e-03 / + CHEB/ -1.713e-01 1.117e-01 1.221e-02 -2.386e-02 / + CHEB/ -1.181e-01 3.479e-02 3.016e-02 -1.377e-02 / + +! Reaction index: Chemkin #732; RMG #8816 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(1423); +C8H11O(14)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.954e-01 -7.606e-01 3.746e-02 1.472e-02 / + CHEB/ 6.574e+00 9.926e-01 -2.500e-01 2.446e-02 / + CHEB/ 1.337e-01 6.483e-01 -8.294e-02 -3.089e-02 / + CHEB/ -2.141e-01 3.103e-01 4.729e-03 -1.733e-02 / + CHEB/ -1.866e-01 1.284e-01 1.842e-02 -9.303e-03 / + CHEB/ -1.037e-01 3.016e-02 1.654e-02 -5.932e-03 / + +! Reaction index: Chemkin #733; RMG #13933 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(1423); +C8H11O(1442)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.528e+00 4.878e-01 4.505e-02 1.789e-02 / + CHEB/ 1.082e+01 3.344e-01 -1.462e-01 1.289e-02 / + CHEB/ -3.470e-04 2.591e-01 -1.008e-01 -2.593e-03 / + CHEB/ -1.829e-01 1.836e-01 -4.027e-02 -9.464e-03 / + CHEB/ -1.548e-01 1.114e-01 -3.514e-03 -1.692e-02 / + CHEB/ -7.521e-02 4.717e-02 1.182e-02 -1.443e-02 / + +! Reaction index: Chemkin #734; RMG #14158 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(1423); +C8H11O(1433)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.063e-01 6.032e-02 -1.840e-01 -4.596e-02 / + CHEB/ 9.785e+00 5.225e-01 -7.470e-02 2.069e-02 / + CHEB/ -7.820e-02 3.735e-01 -5.343e-02 2.572e-03 / + CHEB/ -1.283e-01 2.448e-01 -1.012e-02 -6.317e-03 / + CHEB/ -9.257e-02 1.067e-01 3.486e-03 -1.306e-02 / + CHEB/ -5.328e-02 2.540e-02 9.746e-03 -1.178e-02 / + +! Reaction index: Chemkin #735; RMG #15515 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C7H8O(1423); C3H6(177), R1_44(40); +C3H6(177)+C5H5O(1326)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.714e+00 -1.571e+00 -8.654e-02 -1.377e-02 / + CHEB/ 1.332e+01 8.566e-01 -3.078e-02 2.135e-02 / + CHEB/ 6.678e-01 2.486e-01 -7.480e-02 1.448e-03 / + CHEB/ 1.107e-01 1.425e-01 -1.041e-02 -2.320e-02 / + CHEB/ -1.150e-02 7.611e-02 3.350e-02 -1.900e-02 / + CHEB/ -3.481e-02 7.466e-03 2.879e-02 -6.849e-03 / + +! Reaction index: Chemkin #736; RMG #26291 +! PDep reaction: PDepNetwork #278 +! Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CHCHO(145); +CH3CO(104)(+M)<=>H_rad(19)+CHCHO(145)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.590e+01 1.060e+00 -3.210e-01 -2.166e-02 / + CHEB/ 2.847e+01 5.640e-01 1.153e-01 -3.517e-02 / + CHEB/ -1.876e-01 1.441e-01 6.151e-02 1.783e-04 / + CHEB/ -1.256e-01 2.842e-02 2.261e-02 7.731e-03 / + CHEB/ -6.075e-02 -2.807e-03 4.563e-03 4.928e-03 / + CHEB/ -2.349e-02 -7.433e-03 -1.341e-03 1.716e-03 / + +! Reaction index: Chemkin #737; RMG #26531 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_2(6)<=>H2O2(28)+C8H10O(1422) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #738; RMG #6148 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #739; RMG #6152 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #740; RMG #6156 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #741; RMG #6160 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #742; RMG #6164 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #743; RMG #6168 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #744; RMG #6172 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #745; RMG #6939 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C8H13O(1335)<=>hydroperoxyl(17)+2BF(1) 3.778032e+10 0.509 0.000 + +! Reaction index: Chemkin #746; RMG #7716 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), C8H13O(1335); +PB8(20)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.331e+00 5.596e-01 -1.112e-01 2.347e-03 / + CHEB/ 1.067e+01 9.090e-01 -1.524e-01 -7.544e-03 / + CHEB/ -4.908e-01 5.240e-01 -4.938e-02 -1.423e-02 / + CHEB/ -2.973e-01 2.437e-01 -1.169e-03 -7.372e-03 / + CHEB/ -1.713e-01 1.121e-01 4.735e-03 -5.620e-04 / + CHEB/ -1.008e-01 5.492e-02 3.055e-03 8.366e-04 / + +! Reaction index: Chemkin #747; RMG #7773 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), C8H13O(1335); +PB10(22)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.356e+00 5.637e-01 -9.419e-02 1.196e-02 / + CHEB/ 5.991e+00 9.426e-01 -1.229e-01 2.294e-03 / + CHEB/ -6.012e-01 6.195e-01 -4.433e-02 -1.160e-02 / + CHEB/ -4.008e-01 3.269e-01 2.415e-03 -1.243e-02 / + CHEB/ -2.112e-01 1.343e-01 1.676e-02 -7.791e-03 / + CHEB/ -9.118e-02 3.871e-02 1.275e-02 -2.928e-03 / + +! Reaction index: Chemkin #748; RMG #8944 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), C8H13O(1335); +PB9(21)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.820e+00 -3.353e-01 -1.908e-01 2.443e-02 / + CHEB/ 1.101e+01 1.852e+00 -1.063e-01 -3.417e-02 / + CHEB/ -2.351e-01 6.939e-01 -4.897e-03 -3.699e-02 / + CHEB/ -3.810e-01 2.891e-01 2.535e-02 -9.123e-03 / + CHEB/ -2.622e-01 1.477e-01 2.732e-02 7.301e-03 / + CHEB/ -1.481e-01 5.432e-02 1.247e-02 6.751e-03 / + +! Reaction index: Chemkin #749; RMG #12343 +! PDep reaction: PDepNetwork #114 +! Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); +H_rad(19)+2BF(1)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.083e+01 3.379e-01 -7.800e-02 4.314e-04 / + CHEB/ 9.770e-01 5.660e-01 -1.160e-01 -6.119e-03 / + CHEB/ -1.377e-01 3.426e-01 -4.363e-02 -1.414e-02 / + CHEB/ -1.161e-01 1.623e-01 6.408e-04 -1.251e-02 / + CHEB/ -6.826e-02 6.959e-02 1.126e-02 -6.442e-03 / + CHEB/ -3.719e-02 2.843e-02 9.802e-03 -2.398e-03 / +DUPLICATE + +! Reaction index: Chemkin #750; RMG #12391 +! PDep reaction: PDepNetwork #116 +! Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); +H_rad(19)+2BF(1)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.270e+00 -1.308e+00 -9.490e-02 1.440e-02 / + CHEB/ 3.322e+00 8.848e-01 -3.428e-02 -1.362e-02 / + CHEB/ 1.632e-01 3.896e-01 4.342e-02 -2.018e-02 / + CHEB/ -1.485e-02 1.076e-01 4.578e-02 -7.008e-03 / + CHEB/ -3.415e-02 -2.407e-02 2.617e-02 3.659e-03 / + CHEB/ -1.770e-02 -5.446e-02 5.630e-03 6.797e-03 / +DUPLICATE + +! Reaction index: Chemkin #751; RMG #13168 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), C8H13O(1335); +C8H13O(1572)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.013e+00 -3.214e-01 -4.041e-01 -2.958e-02 / + CHEB/ 6.743e+00 2.349e+00 3.602e-02 -1.708e-02 / + CHEB/ -3.514e-01 6.762e-01 2.301e-02 -1.993e-02 / + CHEB/ -3.590e-01 2.017e-01 2.006e-02 -3.113e-03 / + CHEB/ -1.929e-01 8.523e-02 2.253e-02 8.023e-03 / + CHEB/ -1.094e-01 2.820e-02 1.279e-02 5.119e-03 / + +! Reaction index: Chemkin #752; RMG #16006 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), C8H13O(1335); +C8H13O(1583)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.325e+00 -9.476e-02 -4.265e-01 1.583e-02 / + CHEB/ 1.548e+00 1.693e+00 -8.062e-02 -5.901e-02 / + CHEB/ -3.149e-01 7.137e-01 4.362e-02 -1.217e-02 / + CHEB/ -2.840e-01 2.776e-01 4.471e-02 -8.149e-04 / + CHEB/ -2.080e-01 8.435e-02 2.723e-02 1.457e-03 / + CHEB/ -1.289e-01 1.128e-02 1.123e-02 1.812e-03 / + +! Reaction index: Chemkin #753; RMG #16595 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); NC3H7O2(178), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7O2(178)+C8H13O(1335)<=>NC3H7O2H(179)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #754; RMG #16598 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C3H6OOH1-3(195)+C8H13O(1335)<=>NC3H7O2H(179)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #755; RMG #19004 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+C8H13O(1335)<=>H2(23)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #756; RMG #19288 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(3189), C8H13O2(2841); C8H13O(1335), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(3189)+C8H13O(1335)<=>2BF(1)+C8H13O2(2841) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #757; RMG #20150 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); CHCHO(145), CH2CHO(73); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +CHCHO(145)+C8H13O(1335)<=>CH2CHO(73)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #758; RMG #25808 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C8H13O(1335)<=>H2O2(28)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #759; RMG #25964 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+C8H13O(1335)<=>P1_44(41)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #760; RMG #26835 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), PB8(20); +PB10(22)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.752e+00 -6.785e-01 -2.111e-01 1.849e-02 / + CHEB/ 9.617e+00 1.781e+00 -1.641e-01 -1.771e-02 / + CHEB/ -4.336e-01 7.818e-01 6.840e-03 -1.963e-02 / + CHEB/ -3.891e-01 2.894e-01 2.514e-02 -5.474e-03 / + CHEB/ -1.475e-01 1.153e-01 1.232e-02 -2.707e-03 / + CHEB/ -6.641e-02 4.361e-02 7.106e-03 -2.101e-03 / + +! Reaction index: Chemkin #761; RMG #27030 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), PB8(20); +C8H13O(1583)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.298e-02 -1.096e+00 -5.549e-01 7.914e-03 / + CHEB/ 4.380e+00 2.429e+00 -6.971e-02 -6.753e-02 / + CHEB/ -2.014e-01 7.355e-01 8.145e-02 -7.007e-03 / + CHEB/ -2.380e-01 2.127e-01 4.332e-02 5.641e-03 / + CHEB/ -1.484e-01 8.337e-02 1.856e-02 2.095e-03 / + CHEB/ -1.187e-01 2.597e-02 1.058e-02 9.045e-04 / + +! Reaction index: Chemkin #762; RMG #26691 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), CH2CHO(73); PB8(20), C#CCCCC(1348); +PB8(20)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.559e+01 -6.756e-01 -7.693e-01 -7.082e-02 / + CHEB/ 2.047e+01 1.281e+00 2.100e-01 -1.220e-02 / + CHEB/ 6.845e-02 4.027e-01 1.169e-01 -1.532e-02 / + CHEB/ -1.643e-01 1.369e-01 5.703e-02 6.039e-03 / + CHEB/ -1.860e-01 6.446e-02 2.896e-02 7.844e-03 / + CHEB/ -1.343e-01 1.246e-02 8.918e-03 4.471e-03 / + +! Reaction index: Chemkin #763; RMG #26692 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1300); +PB8(20)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.336e+01 1.216e+00 -3.799e-01 -9.125e-02 / + CHEB/ 3.135e+01 5.224e-01 1.970e-01 -2.230e-03 / + CHEB/ -8.528e-01 2.056e-02 2.930e-02 2.011e-02 / + CHEB/ -4.714e-01 -4.163e-04 7.391e-03 1.035e-02 / + CHEB/ -3.235e-01 1.595e-02 9.530e-03 4.710e-03 / + CHEB/ -1.759e-01 1.005e-02 6.235e-03 2.676e-03 / + +! Reaction index: Chemkin #764; RMG #26762 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), PB10(22); +PB9(21)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.115e+01 -1.261e+00 -2.756e-01 3.350e-02 / + CHEB/ 1.231e+01 2.584e+00 -6.717e-02 -4.105e-02 / + CHEB/ -2.945e-01 8.560e-01 2.443e-02 -4.166e-02 / + CHEB/ -4.611e-01 3.253e-01 4.324e-02 -4.819e-03 / + CHEB/ -2.237e-01 1.316e-01 3.400e-02 9.004e-03 / + CHEB/ -8.559e-02 3.335e-02 8.441e-03 2.590e-03 / + +! Reaction index: Chemkin #765; RMG #27031 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), PB9(21); +C8H13O(1583)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.195e+00 -1.510e+00 -5.982e-01 7.895e-03 / + CHEB/ 6.976e+00 3.090e+00 2.154e-02 -8.116e-02 / + CHEB/ -1.234e-01 7.881e-01 7.812e-02 -1.981e-02 / + CHEB/ -3.609e-01 2.332e-01 7.399e-02 1.951e-02 / + CHEB/ -2.437e-01 8.001e-02 4.284e-02 1.614e-02 / + CHEB/ -1.212e-01 1.716e-02 5.132e-03 -1.173e-03 / + +! Reaction index: Chemkin #766; RMG #26764 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), CH2CHO(73); PB9(21), C#CCCCC(1348); +PB9(21)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.590e+01 -1.407e+00 -8.257e-01 -3.203e-02 / + CHEB/ 1.836e+01 2.185e+00 2.027e-01 -8.996e-02 / + CHEB/ -7.409e-02 5.384e-01 2.352e-01 -3.214e-03 / + CHEB/ -3.432e-01 7.413e-02 9.183e-02 3.449e-02 / + CHEB/ -1.952e-01 3.675e-02 1.352e-02 8.068e-03 / + CHEB/ -8.483e-02 1.046e-02 -1.515e-03 -1.418e-03 / + +! Reaction index: Chemkin #767; RMG #26765 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1300); +PB9(21)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.031e+01 9.476e-01 -5.449e-01 -1.630e-01 / + CHEB/ 2.648e+01 7.107e-01 3.159e-01 5.178e-02 / + CHEB/ -1.158e+00 9.402e-02 7.516e-02 4.084e-02 / + CHEB/ -5.530e-01 3.858e-02 2.606e-02 1.418e-02 / + CHEB/ -2.928e-01 3.613e-02 1.711e-02 4.033e-03 / + CHEB/ -1.202e-01 9.063e-03 4.391e-03 9.091e-04 / + +! Reaction index: Chemkin #768; RMG #26957 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), PB10(22); +C8H13O(1572)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.184e+00 -1.130e+00 -4.606e-01 -1.898e-02 / + CHEB/ 7.976e+00 3.053e+00 8.078e-02 -1.894e-02 / + CHEB/ -4.791e-01 7.839e-01 2.914e-02 -3.250e-02 / + CHEB/ -4.654e-01 2.132e-01 2.982e-02 -1.310e-03 / + CHEB/ -1.391e-01 8.099e-02 3.393e-02 1.119e-02 / + CHEB/ -2.414e-02 2.539e-02 1.191e-02 1.551e-03 / + +! Reaction index: Chemkin #769; RMG #26838 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1531); +PB10(22)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.240e+01 1.750e+00 -1.340e-01 -4.285e-02 / + CHEB/ 3.711e+01 1.590e-01 6.835e-02 6.274e-03 / + CHEB/ 3.390e-01 -8.235e-03 -1.299e-03 1.275e-03 / + CHEB/ -8.971e-02 -1.489e-02 -5.959e-03 5.168e-04 / + CHEB/ -7.709e-02 1.514e-02 7.948e-03 2.599e-03 / + CHEB/ -5.009e-03 6.051e-03 4.507e-03 2.580e-03 / + +! Reaction index: Chemkin #770; RMG #26839 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), P3-2(60); PB10(22), PC4H9(264); +PB10(22)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.114e+00 -1.964e+00 -2.950e-01 1.230e-02 / + CHEB/ 1.125e+01 2.201e+00 -1.240e-01 -3.596e-02 / + CHEB/ -2.900e-01 6.570e-01 4.993e-02 -1.911e-02 / + CHEB/ -3.063e-01 1.821e-01 3.232e-02 -5.488e-03 / + CHEB/ -3.598e-02 7.658e-02 1.834e-02 -3.353e-03 / + CHEB/ 9.152e-03 2.188e-02 1.331e-02 -4.652e-04 / + +! Reaction index: Chemkin #771; RMG #26840 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), hcch(101); PB10(22), C6H11O(2185); +PB10(22)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.342e+01 -1.412e+00 -5.975e-01 -3.214e-02 / + CHEB/ 1.739e+01 2.445e+00 1.467e-01 -4.057e-02 / + CHEB/ -1.579e-01 4.228e-01 9.812e-02 -2.994e-02 / + CHEB/ -4.221e-01 9.709e-02 1.069e-01 1.381e-02 / + CHEB/ -8.245e-02 4.436e-02 2.362e-02 8.052e-03 / + CHEB/ 2.086e-02 -6.743e-03 -7.255e-03 1.209e-03 / + +! Reaction index: Chemkin #772; RMG #27032 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), C8H13O(1572); +C8H13O(1583)(+M)<=>C8H13O(1572)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.821e+00 -1.332e+00 -7.530e-01 -3.965e-02 / + CHEB/ 7.660e+00 3.472e+00 1.755e-01 -5.353e-02 / + CHEB/ -3.635e-01 6.362e-01 7.437e-02 -1.281e-02 / + CHEB/ -4.246e-01 1.101e-01 7.308e-02 2.260e-02 / + CHEB/ -1.652e-01 5.510e-02 5.127e-02 1.361e-02 / + CHEB/ -6.233e-02 1.826e-02 4.689e-03 -5.124e-03 / + +! Reaction index: Chemkin #773; RMG #26959 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), CH2CHO(73); C8H13O(1572), C#CCCCC(1348); +C8H13O(1572)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.103e+01 -1.296e+00 -8.497e-01 -4.914e-02 / + CHEB/ 1.357e+01 2.336e+00 2.868e-01 -8.415e-02 / + CHEB/ -3.548e-01 4.218e-01 2.174e-01 2.167e-03 / + CHEB/ -3.053e-01 3.938e-02 8.179e-02 3.405e-02 / + CHEB/ -9.596e-02 2.382e-02 9.868e-03 9.241e-03 / + CHEB/ -4.497e-02 5.026e-03 -3.432e-03 -1.428e-03 / + +! Reaction index: Chemkin #774; RMG #26960 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1300); +C8H13O(1572)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.463e+01 9.853e-01 -5.259e-01 -1.577e-01 / + CHEB/ 2.126e+01 7.178e-01 3.189e-01 5.139e-02 / + CHEB/ -1.406e+00 8.410e-02 7.063e-02 4.011e-02 / + CHEB/ -5.220e-01 2.179e-02 1.679e-02 1.097e-02 / + CHEB/ -2.024e-01 2.555e-02 1.138e-02 2.097e-03 / + CHEB/ -9.043e-02 4.657e-03 2.118e-03 2.399e-04 / + +! Reaction index: Chemkin #775; RMG #27033 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1531); +C8H13O(1583)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.645e+01 1.439e+00 -2.997e-01 -9.434e-02 / + CHEB/ 2.994e+01 4.379e-01 2.039e-01 3.619e-02 / + CHEB/ 2.370e-01 1.625e-02 2.265e-02 1.791e-02 / + CHEB/ -1.410e-02 -2.067e-02 -7.671e-03 1.903e-03 / + CHEB/ -8.197e-02 8.610e-03 3.929e-03 9.674e-04 / + CHEB/ -4.691e-02 3.031e-03 2.384e-03 1.405e-03 / + +! Reaction index: Chemkin #776; RMG #27034 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), P3-2(60); C8H13O(1583), PC4H9(264); +C8H13O(1583)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.553e-01 -2.311e+00 -6.126e-01 -6.999e-03 / + CHEB/ 5.787e+00 2.648e+00 1.584e-02 -7.236e-02 / + CHEB/ -9.144e-02 5.482e-01 1.184e-01 -4.923e-03 / + CHEB/ -1.724e-01 1.132e-01 5.450e-02 4.538e-03 / + CHEB/ -5.795e-02 4.961e-02 2.802e-02 3.654e-03 / + CHEB/ -5.452e-02 9.316e-03 1.421e-02 3.000e-03 / + +! Reaction index: Chemkin #777; RMG #27035 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), hcch(101); C8H13O(1583), C6H11O(2185); +C8H13O(1583)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.353e+00 -1.742e+00 -8.333e-01 -5.398e-02 / + CHEB/ 1.135e+01 2.723e+00 2.478e-01 -6.631e-02 / + CHEB/ -1.925e-01 3.779e-01 1.912e-01 -6.773e-03 / + CHEB/ -3.582e-01 7.740e-02 1.103e-01 2.672e-02 / + CHEB/ -9.611e-02 2.887e-02 7.695e-03 1.116e-02 / + CHEB/ -4.169e-02 -1.912e-03 -4.527e-03 -2.189e-04 / + +! Reaction index: Chemkin #778; RMG #27335 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1531); +C8H13O(1335)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.473e+01 1.808e+00 -1.077e-01 -3.750e-02 / + CHEB/ 4.002e+01 1.227e-01 5.977e-02 1.174e-02 / + CHEB/ 5.477e-01 -2.240e-02 -1.277e-02 -5.111e-03 / + CHEB/ -7.424e-03 -2.180e-02 -1.183e-02 -3.552e-03 / + CHEB/ -1.687e-01 1.642e-02 8.815e-03 2.911e-03 / + CHEB/ -9.935e-02 1.157e-02 8.106e-03 4.373e-03 / + +! Reaction index: Chemkin #779; RMG #27336 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), P3-2(60); C8H13O(1335), PC4H9(264); +C8H13O(1335)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.345e+00 -9.380e-01 -1.938e-01 1.694e-03 / + CHEB/ 1.319e+01 1.408e+00 -1.696e-01 -2.724e-02 / + CHEB/ -1.567e-01 5.021e-01 8.424e-03 -1.778e-02 / + CHEB/ -2.058e-01 1.305e-01 2.574e-02 -1.168e-03 / + CHEB/ -7.330e-02 6.629e-02 1.156e-02 -3.047e-04 / + CHEB/ -4.440e-02 4.208e-02 1.056e-02 -1.570e-03 / + +! Reaction index: Chemkin #780; RMG #27337 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), hcch(101); C8H13O(1335), C6H11O(2185); +C8H13O(1335)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.547e+01 -7.857e-01 -5.807e-01 -4.157e-02 / + CHEB/ 2.007e+01 1.885e+00 1.729e-01 -3.572e-02 / + CHEB/ 8.435e-02 3.336e-01 6.480e-02 -1.651e-02 / + CHEB/ -3.226e-01 7.253e-02 8.111e-02 8.668e-03 / + CHEB/ -1.822e-01 6.104e-02 3.356e-02 7.616e-03 / + CHEB/ -7.562e-02 1.843e-02 1.055e-03 1.339e-03 / + +! Reaction index: Chemkin #781; RMG #27338 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), CH2CHO(73); C8H13O(1335), C#CCCCC(1348); +C8H13O(1335)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.145e+01 -3.544e-01 -6.349e-01 -4.152e-02 / + CHEB/ 1.934e+01 1.162e+00 1.400e-01 -3.333e-02 / + CHEB/ -1.768e-01 4.288e-01 1.297e-01 -1.522e-02 / + CHEB/ -2.196e-01 1.576e-01 6.720e-02 6.126e-03 / + CHEB/ -1.952e-01 5.019e-02 2.453e-02 6.820e-03 / + CHEB/ -1.149e-01 -1.746e-03 4.032e-03 3.717e-03 / + +! Reaction index: Chemkin #782; RMG #27339 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1300); +C8H13O(1335)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.915e+01 1.236e+00 -3.684e-01 -8.696e-02 / + CHEB/ 3.035e+01 5.511e-01 2.135e-01 3.931e-03 / + CHEB/ -1.011e+00 3.419e-02 3.695e-02 2.280e-02 / + CHEB/ -4.735e-01 9.511e-04 7.918e-03 1.028e-02 / + CHEB/ -2.975e-01 1.067e-02 6.306e-03 3.295e-03 / + CHEB/ -1.465e-01 3.740e-03 2.585e-03 1.266e-03 / + +! Reaction index: Chemkin #783; RMG #27639 +! PDep reaction: PDepNetwork #291 +! Flux pairs: C7H8O(4707), C7H8O(1423); +C7H8O(4707)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.001e+00 8.830e-01 -1.725e-01 2.807e-03 / + CHEB/ 2.786e+00 9.286e-01 -4.526e-02 -4.528e-02 / + CHEB/ -3.133e-01 2.284e-01 6.354e-02 -8.469e-03 / + CHEB/ -1.435e-01 4.466e-02 2.796e-02 1.269e-02 / + CHEB/ -1.023e-01 3.715e-02 3.432e-03 7.523e-03 / + CHEB/ -7.211e-02 2.782e-02 2.544e-04 2.715e-03 / + +! Reaction index: Chemkin #784; RMG #28056 +! PDep reaction: PDepNetwork #292 +! Flux pairs: C7H8O(4800), C7H8O(1423); +C7H8O(4800)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.512e+00 1.920e+00 -2.112e-01 -5.047e-02 / + CHEB/ -7.229e-01 6.053e-01 2.964e-02 2.886e-02 / + CHEB/ -4.904e-01 2.278e-01 -4.436e-02 8.427e-03 / + CHEB/ -2.857e-01 1.448e-01 -1.175e-03 -2.827e-03 / + CHEB/ -1.631e-01 7.512e-02 2.119e-02 7.673e-04 / + CHEB/ -9.899e-02 2.549e-02 1.459e-02 1.852e-03 / + +! Reaction index: Chemkin #785; RMG #27969 +! PDep reaction: PDepNetwork #292 +! Flux pairs: C7H8O(4800), C7H8O(4707); +C7H8O(4800)(+M)<=>C7H8O(4707)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.732e+00 3.087e+00 4.205e-02 -7.548e-02 / + CHEB/ -7.650e-01 4.181e-02 5.910e-02 9.220e-02 / + CHEB/ -3.378e-01 2.076e-01 -1.075e-01 1.533e-02 / + CHEB/ -2.798e-01 1.962e-01 -2.438e-02 -2.222e-02 / + CHEB/ -1.818e-01 8.313e-02 1.915e-02 -8.535e-03 / + CHEB/ -8.394e-02 1.686e-02 1.115e-02 1.364e-03 / + +! Reaction index: Chemkin #786; RMG #28378 +! PDep reaction: PDepNetwork #293 +! Flux pairs: C7H8O(4797), C7H8O(1423); +C7H8O(4797)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.824e+00 1.787e+00 -2.184e-01 -5.551e-02 / + CHEB/ 4.213e-01 4.868e-01 5.290e-02 2.247e-02 / + CHEB/ -4.596e-01 1.832e-01 -3.012e-02 1.397e-02 / + CHEB/ -2.819e-01 1.382e-01 -1.005e-02 1.692e-03 / + CHEB/ -1.485e-01 8.977e-02 9.325e-03 1.436e-03 / + CHEB/ -6.924e-02 3.874e-02 9.667e-03 1.199e-03 / + +! Reaction index: Chemkin #787; RMG #28322 +! PDep reaction: PDepNetwork #293 +! Flux pairs: C7H8O(4797), C7H8O(4707); +C7H8O(4797)(+M)<=>C7H8O(4707)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.091e+00 3.037e+00 2.789e-02 -8.819e-02 / + CHEB/ 3.268e-01 -7.511e-02 1.071e-01 8.045e-02 / + CHEB/ -3.636e-01 1.000e-01 -7.823e-02 3.635e-02 / + CHEB/ -3.046e-01 1.573e-01 -3.619e-02 -4.504e-03 / + CHEB/ -1.884e-01 8.992e-02 4.421e-03 -5.471e-03 / + CHEB/ -7.043e-02 2.761e-02 7.357e-03 -6.562e-04 / + +! Reaction index: Chemkin #788; RMG #27971 +! PDep reaction: PDepNetwork #292 +! Flux pairs: C7H8O(4800), C7H8O(4797); +C7H8O(4800)(+M)<=>C7H8O(4797)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.530e+00 3.434e+00 8.739e-02 -2.784e-02 / + CHEB/ 1.148e+00 -1.836e-01 -6.306e-02 3.700e-02 / + CHEB/ 1.103e-01 4.438e-01 -9.938e-02 1.201e-02 / + CHEB/ -3.670e-01 2.069e-01 1.767e-02 -3.376e-02 / + CHEB/ -1.452e-01 2.577e-03 2.776e-02 -9.655e-03 / + CHEB/ 8.775e-03 1.088e-03 3.764e-03 7.513e-03 / + +! Reaction index: Chemkin #789; RMG #28503 +! PDep reaction: PDepNetwork #301 +! Flux pairs: C7H8O(4707), C7H8O(4800); O2(16), O2(16); +O2(16)+C7H8O(4707)(+M)<=>O2(16)+C7H8O(4800)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.034e+01 -2.013e-06 -1.404e-06 -7.928e-07 / + CHEB/ 2.965e+01 1.347e-06 9.402e-07 5.308e-07 / + CHEB/ 1.434e-01 -3.712e-08 -2.590e-08 -1.462e-08 / + CHEB/ 3.866e-02 4.203e-09 2.933e-09 1.656e-09 / + CHEB/ 1.480e-02 4.147e-09 2.894e-09 1.634e-09 / + CHEB/ 6.228e-03 8.034e-10 5.606e-10 3.165e-10 / + +! Reaction index: Chemkin #790; RMG #28504 +! PDep reaction: PDepNetwork #301 +! Flux pairs: C7H8O(4707), C7H8O(4797); O2(16), O2(16); +O2(16)+C7H8O(4707)(+M)<=>O2(16)+C7H8O(4797)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.640e+01 -2.013e-06 -1.404e-06 -7.928e-07 / + CHEB/ 3.263e+01 1.347e-06 9.401e-07 5.307e-07 / + CHEB/ 5.030e-01 -3.715e-08 -2.592e-08 -1.463e-08 / + CHEB/ 7.935e-02 4.207e-09 2.936e-09 1.657e-09 / + CHEB/ 1.543e-02 4.151e-09 2.896e-09 1.635e-09 / + CHEB/ 5.220e-03 8.043e-10 5.612e-10 3.168e-10 / + +! Reaction index: Chemkin #791; RMG #26006 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(4572); C5H5O(1326), C6H8O(4572); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(4572)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.189e+01 8.462e-01 -2.112e-01 1.412e-02 / + CHEB/ -3.414e-01 7.379e-01 -1.875e-02 -6.514e-02 / + CHEB/ -2.350e-01 1.838e-01 6.063e-02 -1.656e-02 / + CHEB/ -1.637e-01 4.385e-03 3.168e-02 1.049e-02 / + CHEB/ -8.381e-02 -1.457e-02 6.045e-03 9.313e-03 / + CHEB/ -3.480e-02 -2.760e-03 -4.432e-04 2.625e-03 / + +! Reaction index: Chemkin #792; RMG #7105 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_0(2)<=>hydroperoxyl(17)+C8H10O(1374) 4.000000e+10 -0.000 0.161 + +! Reaction index: Chemkin #793; RMG #7114 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +O2(16)+2BF_radical_1(4)<=>hydroperoxyl(17)+C8H10O(1374) 4.338000e+13 0.000 17.376 + +! Reaction index: Chemkin #794; RMG #7450 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1374); +2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.204e+00 6.917e-01 -2.234e-01 3.825e-02 / + CHEB/ 1.100e+01 5.122e-01 -1.736e-02 -4.940e-02 / + CHEB/ -2.555e-01 3.235e-01 1.459e-02 -3.162e-02 / + CHEB/ -1.982e-01 1.723e-01 2.570e-02 -1.511e-02 / + CHEB/ -9.513e-02 4.777e-02 3.019e-02 -2.328e-03 / + CHEB/ -3.404e-02 -6.128e-03 2.069e-02 4.479e-03 / + +! Reaction index: Chemkin #795; RMG #7482 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1374); +2BF_radical_1(4)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.349e+00 1.128e+00 -2.610e-01 5.543e-05 / + CHEB/ 1.117e+01 6.067e-01 8.058e-02 -5.986e-02 / + CHEB/ -1.210e-01 9.821e-02 7.716e-02 1.131e-02 / + CHEB/ -1.248e-01 5.421e-02 2.755e-02 1.027e-02 / + CHEB/ -9.886e-02 4.072e-02 1.447e-02 2.485e-03 / + CHEB/ -4.443e-02 5.054e-03 7.338e-03 3.576e-03 / + +! Reaction index: Chemkin #796; RMG #8225 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1374); +2BF_radical_2(6)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.282e+00 -1.151e-01 -1.965e-01 2.357e-02 / + CHEB/ 1.439e+01 9.346e-01 -5.763e-02 -8.199e-03 / + CHEB/ 3.143e-01 4.174e-01 -6.790e-02 -4.002e-02 / + CHEB/ -1.498e-01 2.287e-01 1.204e-02 -2.499e-02 / + CHEB/ -1.276e-01 9.648e-02 4.748e-02 -1.034e-02 / + CHEB/ -5.634e-02 7.720e-03 3.568e-02 -2.128e-04 / + +! Reaction index: Chemkin #797; RMG #8388 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1374); +2BF_radical_3(8)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.707e+01 -1.477e+00 -3.047e-01 2.347e-02 / + CHEB/ 2.035e+01 1.711e+00 -1.886e-01 -2.977e-02 / + CHEB/ 4.728e-01 6.843e-01 -3.951e-02 -6.759e-02 / + CHEB/ 1.321e-02 2.103e-01 6.618e-02 -2.743e-02 / + CHEB/ -6.197e-02 4.284e-02 5.827e-02 3.381e-03 / + CHEB/ -8.424e-02 5.450e-03 2.221e-02 6.349e-03 / + +! Reaction index: Chemkin #798; RMG #8486 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1374); +C8H11O(10)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.481e+00 6.747e-01 -4.505e-01 -3.254e-02 / + CHEB/ 6.318e+00 6.410e-01 1.467e-01 -2.673e-02 / + CHEB/ 2.390e-02 3.039e-01 8.506e-02 -1.306e-02 / + CHEB/ -1.161e-01 1.316e-01 4.104e-02 -3.697e-03 / + CHEB/ -7.693e-02 1.195e-02 1.772e-02 4.826e-03 / + CHEB/ -5.226e-02 -1.492e-02 9.043e-03 7.037e-03 / + +! Reaction index: Chemkin #799; RMG #8626 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1374); +C8H11O(12)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.183e-01 1.312e-01 -6.282e-01 -5.328e-02 / + CHEB/ 6.878e+00 1.161e+00 2.497e-01 -5.214e-02 / + CHEB/ 3.014e-01 2.173e-01 1.027e-01 6.768e-03 / + CHEB/ -7.475e-02 1.205e-01 3.218e-02 -1.492e-03 / + CHEB/ -1.805e-01 4.438e-02 2.642e-02 3.649e-03 / + CHEB/ -1.186e-01 -4.484e-03 1.653e-02 9.311e-03 / + +! Reaction index: Chemkin #800; RMG #8764 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1374); +C8H11O(14)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.671e+00 -1.318e-02 -3.464e-01 -3.046e-02 / + CHEB/ 8.026e+00 1.173e+00 -1.686e-03 -3.014e-02 / + CHEB/ 4.315e-01 3.530e-01 3.230e-02 -1.828e-02 / + CHEB/ -6.746e-02 1.980e-01 7.698e-02 -2.084e-02 / + CHEB/ -1.383e-01 7.935e-02 6.911e-02 9.259e-03 / + CHEB/ -1.027e-01 -2.016e-02 2.332e-02 1.934e-02 / + +! Reaction index: Chemkin #801; RMG #8952 +! PDep reaction: PDepNetwork #41 +! Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); +O2(16)+2BF_radical_0(2)(+M)<=>hydroperoxyl(17)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.173e+00 -1.682e+00 -9.794e-02 5.381e-03 / + CHEB/ 2.999e+00 5.390e-01 -1.537e-01 1.267e-03 / + CHEB/ 2.315e-01 3.240e-01 -6.491e-02 -1.533e-02 / + CHEB/ -1.571e-01 1.308e-01 3.432e-03 -2.100e-02 / + CHEB/ -2.735e-02 3.396e-02 2.365e-02 -1.369e-02 / + CHEB/ 4.638e-02 1.279e-02 1.471e-02 -4.085e-03 / + +! Reaction index: Chemkin #802; RMG #8962 +! PDep reaction: PDepNetwork #42 +! Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); +O2(16)+2BF_radical_1(4)(+M)<=>hydroperoxyl(17)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.448e+00 -1.541e+00 -1.082e-01 -1.856e-03 / + CHEB/ 2.484e+00 7.304e-01 -1.468e-01 -1.506e-02 / + CHEB/ 1.317e-01 3.523e-01 -2.240e-02 -2.667e-02 / + CHEB/ -1.528e-01 7.862e-02 4.089e-02 -1.832e-02 / + CHEB/ -1.164e-02 -5.494e-03 3.356e-02 -2.783e-03 / + CHEB/ 4.777e-02 5.391e-03 9.782e-03 3.548e-03 / + +! Reaction index: Chemkin #803; RMG #36180 +! PDep reaction: PDepNetwork #381 +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1374), 2BF_peroxyl_1(5); +hydroperoxyl(17)+C8H10O(1374)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.520e+00 2.961e-01 -7.502e-02 -2.884e-04 / + CHEB/ 2.570e+00 5.234e-01 -1.244e-01 -4.562e-03 / + CHEB/ -4.487e-03 3.589e-01 -6.611e-02 -1.199e-02 / + CHEB/ -1.032e-01 1.867e-01 -1.236e-02 -1.497e-02 / + CHEB/ -6.241e-02 7.113e-02 1.399e-02 -1.124e-02 / + CHEB/ -2.915e-02 2.017e-02 1.614e-02 -4.975e-03 / + +! Reaction index: Chemkin #804; RMG #36190 +! PDep reaction: PDepNetwork #382 +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(1374), 2BF_peroxyl_0(3); +hydroperoxyl(17)+C8H10O(1374)(+M)<=>2BF_peroxyl_0(3)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.462e+00 2.118e-01 -6.974e-02 5.381e-03 / + CHEB/ 4.095e+00 3.835e-01 -1.216e-01 6.619e-03 / + CHEB/ 2.419e-02 2.838e-01 -7.872e-02 -2.460e-03 / + CHEB/ -6.558e-02 1.708e-01 -3.357e-02 -9.764e-03 / + CHEB/ -4.973e-02 8.351e-02 -3.854e-03 -1.131e-02 / + CHEB/ -2.725e-02 3.443e-02 7.361e-03 -8.240e-03 / + +! Reaction index: Chemkin #805; RMG #13957 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1374); +C8H11O(1442)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.017e+01 -3.881e-01 -2.795e-01 3.842e-02 / + CHEB/ 1.510e+01 1.083e+00 -2.896e-02 -3.464e-02 / + CHEB/ 4.636e-01 4.455e-01 -5.947e-02 -4.286e-02 / + CHEB/ -1.299e-01 2.486e-01 1.327e-02 -2.821e-02 / + CHEB/ -1.689e-01 1.022e-01 5.179e-02 -7.627e-03 / + CHEB/ -9.108e-02 7.584e-03 3.863e-02 2.832e-03 / + +! Reaction index: Chemkin #806; RMG #14180 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1374); +C8H11O(1433)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.043e+00 -6.955e-01 -4.631e-01 -2.634e-02 / + CHEB/ 1.399e+01 1.216e+00 3.177e-02 -2.121e-02 / + CHEB/ 3.263e-01 5.166e-01 -1.894e-02 -3.352e-02 / + CHEB/ -9.497e-02 2.918e-01 4.072e-02 -2.217e-02 / + CHEB/ -1.071e-01 9.497e-02 5.427e-02 -4.284e-03 / + CHEB/ -6.662e-02 -1.144e-02 3.216e-02 3.872e-03 / + +! Reaction index: Chemkin #807; RMG #15469 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C8H10O(1374); C3H6(177), H_rad(19); +C3H6(177)+C5H5O(1326)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.936e+00 -5.715e-01 -2.155e-01 -2.280e-02 / + CHEB/ 1.011e+01 5.708e-01 1.614e-01 -2.173e-02 / + CHEB/ 2.471e-01 -1.290e-02 4.536e-02 3.361e-02 / + CHEB/ 7.476e-02 -4.204e-03 -1.112e-03 6.556e-03 / + CHEB/ 3.137e-02 1.589e-02 4.163e-03 -9.769e-04 / + CHEB/ 3.171e-03 -2.164e-03 1.193e-03 1.206e-03 / + +! Reaction index: Chemkin #808; RMG #23769 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(1374); C6H6O(1445), C8H10O(1374); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.415e+01 -1.209e-01 -4.859e-01 -7.601e-02 / + CHEB/ 1.629e+01 1.138e+00 9.685e-02 -2.896e-03 / + CHEB/ -3.586e-01 3.173e-01 7.980e-02 -1.071e-02 / + CHEB/ -2.939e-01 1.096e-01 6.376e-02 5.577e-03 / + CHEB/ -1.847e-01 5.711e-02 2.128e-02 9.093e-03 / + CHEB/ -1.170e-01 2.878e-02 2.109e-04 2.418e-03 / + +! Reaction index: Chemkin #809; RMG #29530 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #810; RMG #29534 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #811; RMG #29536 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 +DUPLICATE + +! Reaction index: Chemkin #812; RMG #29540 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+2BF_radical_1(4)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #813; RMG #29542 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_3(8)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.124 + +! Reaction index: Chemkin #814; RMG #29546 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #815; RMG #29548 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_0(2)<=>C8H10O(1374)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #816; RMG #29552 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #817; RMG #29554 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H11O(10)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #818; RMG #29558 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+C8H11O(10)<=>C8H10O(1374)+2BF(1) 1.225854e+27 -4.376 1.493 + +! Reaction index: Chemkin #819; RMG #29560 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H11O(12)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #820; RMG #29564 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+C8H11O(12)<=>C8H10O(1374)+2BF(1) 1.225854e+27 -4.376 1.481 + +! Reaction index: Chemkin #821; RMG #29566 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H11O(14)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #822; RMG #29570 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+C8H11O(14)<=>C8H10O(1374)+2BF(1) 1.225854e+27 -4.376 1.523 + +! Reaction index: Chemkin #823; RMG #23728 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(4207); C6H6O(1445), C8H10O(4207); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.473e+01 5.354e-01 -2.422e-01 -5.074e-02 / + CHEB/ 1.670e+01 7.176e-01 -3.575e-02 1.468e-02 / + CHEB/ -1.115e-01 3.596e-01 5.175e-02 -4.325e-02 / + CHEB/ -3.005e-01 1.624e-01 7.792e-02 -4.236e-03 / + CHEB/ -1.887e-01 4.223e-02 2.336e-02 1.387e-02 / + CHEB/ -6.333e-02 -3.979e-03 -8.199e-03 5.440e-03 / + +! Reaction index: Chemkin #824; RMG #29688 +! PDep reaction: PDepNetwork #303 +! Flux pairs: C8H10O(4207), C8H10O(1374); +C8H10O(4207)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.988e+00 8.582e-01 -1.638e-01 1.919e-03 / + CHEB/ 2.683e+00 9.868e-01 -6.382e-02 -4.214e-02 / + CHEB/ -4.263e-01 2.856e-01 6.529e-02 -1.372e-02 / + CHEB/ -2.304e-01 7.426e-02 3.566e-02 1.067e-02 / + CHEB/ -1.592e-01 4.816e-02 6.671e-03 7.965e-03 / + CHEB/ -1.067e-01 2.949e-02 7.461e-04 2.962e-03 / + +! Reaction index: Chemkin #825; RMG #30536 +! PDep reaction: PDepNetwork #305 +! Flux pairs: C8H10O(5215), C8H10O(1374); +C8H10O(5215)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.343e+00 1.866e+00 -2.170e-01 -5.269e-02 / + CHEB/ -9.543e-01 6.924e-01 7.778e-02 1.646e-02 / + CHEB/ -7.102e-01 2.642e-01 -1.385e-02 1.067e-02 / + CHEB/ -4.385e-01 1.780e-01 1.137e-02 -5.237e-03 / + CHEB/ -2.613e-01 9.302e-02 2.405e-02 -1.755e-03 / + CHEB/ -1.566e-01 2.682e-02 1.139e-02 1.223e-03 / + +! Reaction index: Chemkin #826; RMG #29612 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(5215); C6H6O(1445), C8H10O(5215); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5215)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.549e+01 6.847e-01 -2.557e-01 -5.322e-02 / + CHEB/ 1.725e+01 8.446e-01 -1.119e-02 -2.207e-03 / + CHEB/ -2.635e-02 3.109e-01 9.162e-02 -3.495e-02 / + CHEB/ -1.334e-01 7.194e-02 8.201e-02 1.493e-02 / + CHEB/ -4.239e-02 -1.756e-02 9.908e-03 2.135e-02 / + CHEB/ -9.069e-03 -2.854e-02 -1.531e-02 4.366e-03 / + +! Reaction index: Chemkin #827; RMG #30402 +! PDep reaction: PDepNetwork #305 +! Flux pairs: C8H10O(5215), C8H10O(4207); +C8H10O(5215)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.920e+00 3.003e+00 3.572e-03 -7.504e-02 / + CHEB/ -7.625e-01 1.003e-01 6.602e-02 7.499e-02 / + CHEB/ -4.315e-01 3.215e-01 -1.032e-01 3.458e-03 / + CHEB/ -3.968e-01 3.261e-01 -1.668e-02 -3.904e-02 / + CHEB/ -2.361e-01 1.443e-01 2.593e-02 -1.386e-02 / + CHEB/ -7.788e-02 1.804e-02 5.104e-03 6.706e-03 / + +! Reaction index: Chemkin #828; RMG #31338 +! PDep reaction: PDepNetwork #372 +! Flux pairs: C8H10O(5230), C8H10O(1374); +C8H10O(5230)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.802e+00 1.712e+00 -2.355e-01 -5.371e-02 / + CHEB/ 1.619e-01 5.755e-01 8.928e-02 8.797e-03 / + CHEB/ -6.349e-01 2.222e-01 2.311e-03 1.626e-02 / + CHEB/ -3.930e-01 1.606e-01 5.736e-03 4.543e-04 / + CHEB/ -2.151e-01 9.618e-02 1.426e-02 -9.920e-04 / + CHEB/ -1.116e-01 3.495e-02 8.944e-03 1.007e-04 / + +! Reaction index: Chemkin #829; RMG #29608 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(5230); C6H6O(1445), C8H10O(5230); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5230)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.795e+01 6.283e-01 -2.503e-01 -5.242e-02 / + CHEB/ 1.810e+01 8.049e-01 -2.275e-02 4.140e-03 / + CHEB/ 6.518e-02 3.389e-01 7.629e-02 -3.985e-02 / + CHEB/ -2.566e-01 1.092e-01 8.305e-02 6.754e-03 / + CHEB/ -8.962e-02 2.600e-03 1.669e-02 1.916e-02 / + CHEB/ 8.765e-03 -2.382e-02 -1.269e-02 5.602e-03 / + +! Reaction index: Chemkin #830; RMG #31186 +! PDep reaction: PDepNetwork #372 +! Flux pairs: C8H10O(5230), C8H10O(4207); +C8H10O(5230)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.383e+00 2.955e+00 -1.815e-02 -8.303e-02 / + CHEB/ 2.061e-01 -3.398e-02 1.265e-01 6.249e-02 / + CHEB/ -4.765e-01 1.870e-01 -6.342e-02 2.812e-02 / + CHEB/ -4.167e-01 2.819e-01 -3.107e-02 -2.306e-02 / + CHEB/ -2.388e-01 1.670e-01 1.288e-02 -2.104e-02 / + CHEB/ -7.204e-02 5.031e-02 1.145e-02 -4.482e-03 / + +! Reaction index: Chemkin #831; RMG #31549 +! PDep reaction: PDepNetwork #373 +! Flux pairs: C8H10O(5316), C8H10O(1374); +C8H10O(5316)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.421e+00 1.666e+00 -2.432e-01 -5.321e-02 / + CHEB/ 6.577e-01 5.547e-01 9.258e-02 6.040e-03 / + CHEB/ -5.814e-01 2.169e-01 8.968e-03 1.713e-02 / + CHEB/ -3.549e-01 1.587e-01 6.583e-03 1.612e-03 / + CHEB/ -2.332e-01 9.457e-02 1.156e-02 -5.461e-04 / + CHEB/ -1.382e-01 3.463e-02 7.012e-03 1.978e-04 / + +! Reaction index: Chemkin #832; RMG #29971 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(5316); C6H6O(1445), C8H10O(5316); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.834e+01 6.150e-01 -2.490e-01 -5.226e-02 / + CHEB/ 1.814e+01 7.946e-01 -2.501e-02 5.700e-03 / + CHEB/ 2.119e-01 3.444e-01 7.262e-02 -4.068e-02 / + CHEB/ -2.480e-01 1.177e-01 8.284e-02 4.946e-03 / + CHEB/ -1.395e-01 7.773e-03 1.806e-02 1.852e-02 / + CHEB/ -2.614e-02 -2.202e-02 -1.202e-02 5.766e-03 / + +! Reaction index: Chemkin #833; RMG #31548 +! PDep reaction: PDepNetwork #373 +! Flux pairs: C8H10O(5316), C8H10O(4207); +C8H10O(5316)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.018e+00 2.945e+00 -3.109e-02 -8.442e-02 / + CHEB/ 6.688e-01 -6.045e-02 1.438e-01 5.639e-02 / + CHEB/ -4.473e-01 1.479e-01 -4.879e-02 3.517e-02 / + CHEB/ -3.903e-01 2.608e-01 -3.141e-02 -1.613e-02 / + CHEB/ -2.628e-01 1.655e-01 7.826e-03 -2.058e-02 / + CHEB/ -1.037e-01 5.527e-02 1.042e-02 -7.088e-03 / + +! Reaction index: Chemkin #834; RMG #30404 +! PDep reaction: PDepNetwork #305 +! Flux pairs: C8H10O(5215), C8H10O(5230); +C8H10O(5215)(+M)<=>C8H10O(5230)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.732e+00 3.482e+00 5.328e-02 -1.745e-02 / + CHEB/ 9.447e-01 -3.075e-01 -4.690e-02 7.828e-03 / + CHEB/ 2.009e-01 5.200e-01 -1.155e-01 1.155e-03 / + CHEB/ -3.895e-01 3.912e-01 2.208e-02 -3.655e-02 / + CHEB/ -1.836e-01 -1.526e-03 5.584e-02 -8.426e-03 / + CHEB/ 4.433e-02 -8.252e-02 -1.164e-02 2.117e-02 / + +! Reaction index: Chemkin #835; RMG #30406 +! PDep reaction: PDepNetwork #305 +! Flux pairs: C8H10O(5215), C8H10O(5316); +C8H10O(5215)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.822e+00 3.525e+00 4.478e-02 -1.371e-02 / + CHEB/ 4.349e-01 -3.567e-01 -2.600e-02 1.877e-03 / + CHEB/ 4.085e-01 4.425e-01 -1.128e-01 2.319e-03 / + CHEB/ -3.180e-01 4.447e-01 -3.340e-03 -3.075e-02 / + CHEB/ -2.597e-01 4.743e-02 6.281e-02 -1.551e-02 / + CHEB/ -1.416e-02 -1.028e-01 2.876e-03 1.984e-02 / + +! Reaction index: Chemkin #836; RMG #31183 +! PDep reaction: PDepNetwork #372 +! Flux pairs: C8H10O(5230), C8H10O(5316); +C8H10O(5230)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.561e+00 3.676e+00 3.082e-02 -1.079e-02 / + CHEB/ 9.041e-01 -4.083e-01 2.034e-02 -8.417e-03 / + CHEB/ 5.018e-02 5.654e-02 -5.490e-02 2.249e-03 / + CHEB/ -1.436e-01 3.430e-01 -6.532e-02 -6.323e-03 / + CHEB/ -1.442e-01 2.962e-01 -9.275e-03 -1.754e-02 / + CHEB/ -6.375e-02 8.286e-02 3.665e-02 -9.398e-03 / + +! Reaction index: Chemkin #837; RMG #12990 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), C8H13O(2200); +PB8(20)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.792e+00 -5.268e-01 -3.140e-01 2.065e-02 / + CHEB/ 1.242e+01 1.706e+00 -1.816e-01 -4.989e-02 / + CHEB/ -5.439e-01 6.128e-01 1.232e-02 -1.975e-02 / + CHEB/ -3.779e-01 2.349e-01 1.150e-02 1.226e-03 / + CHEB/ -1.840e-01 1.458e-01 4.212e-03 -1.398e-03 / + CHEB/ -1.166e-01 7.589e-02 1.176e-02 -1.954e-03 / + +! Reaction index: Chemkin #838; RMG #13017 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), C8H13O(2200); +PB9(21)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.091e+00 -1.607e-01 -1.812e-01 5.415e-02 / + CHEB/ 1.281e+01 3.048e+00 -1.345e-01 -1.265e-01 / + CHEB/ -3.261e-01 2.795e-01 -1.447e-01 -1.718e-03 / + CHEB/ -5.620e-01 8.726e-02 1.286e-01 5.115e-02 / + CHEB/ -3.488e-01 1.044e-01 8.127e-02 -2.880e-02 / + CHEB/ -1.826e-01 2.736e-02 3.285e-03 -1.518e-02 / + +! Reaction index: Chemkin #839; RMG #13044 +! PDep reaction: PDepNetwork #114 +! Flux pairs: H_rad(19), C8H13O(2200); 2BF(1), C8H13O(2200); +H_rad(19)+2BF(1)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.599e+00 -8.727e-01 -2.621e-01 1.631e-02 / + CHEB/ 2.930e+00 1.347e+00 -1.584e-01 -5.061e-02 / + CHEB/ -3.076e-01 5.191e-01 2.642e-02 -2.855e-02 / + CHEB/ -2.594e-01 2.030e-01 3.712e-02 -6.086e-03 / + CHEB/ -1.030e-01 1.112e-01 2.437e-02 -4.426e-03 / + CHEB/ -5.524e-02 4.517e-02 2.097e-02 -2.197e-03 / + +! Reaction index: Chemkin #840; RMG #13075 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), C8H13O(2200); +C8H13O(1572)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.713e+00 3.217e-01 -1.110e-01 1.067e-01 / + CHEB/ 8.245e+00 2.873e+00 -2.590e-01 -2.103e-01 / + CHEB/ -4.807e-01 1.997e-01 -2.475e-02 6.027e-02 / + CHEB/ -4.566e-01 1.289e-01 1.617e-01 8.708e-03 / + CHEB/ -2.356e-01 7.723e-02 4.592e-02 -3.194e-02 / + CHEB/ -1.066e-01 2.396e-02 -1.991e-03 2.835e-03 / + +! Reaction index: Chemkin #841; RMG #26846 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), C8H13O(2200); +PB10(22)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.233e-01 -5.910e-01 -2.805e-01 3.533e-02 / + CHEB/ 8.430e+00 1.744e+00 -1.647e-01 -3.485e-02 / + CHEB/ -8.083e-01 7.961e-01 1.806e-02 -3.185e-02 / + CHEB/ -5.247e-01 3.465e-01 3.083e-02 -1.039e-02 / + CHEB/ -1.970e-01 1.490e-01 1.715e-02 -4.667e-03 / + CHEB/ -6.730e-02 4.631e-02 1.116e-02 -2.450e-03 / + +! Reaction index: Chemkin #842; RMG #27041 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), C8H13O(2200); +C8H13O(1583)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.338e+00 -1.049e+00 -6.205e-01 2.276e-02 / + CHEB/ 3.127e+00 2.351e+00 -6.439e-02 -8.341e-02 / + CHEB/ -6.064e-01 7.755e-01 9.885e-02 -1.604e-02 / + CHEB/ -4.071e-01 2.780e-01 5.647e-02 4.186e-03 / + CHEB/ -2.051e-01 1.126e-01 2.403e-02 1.015e-03 / + CHEB/ -1.160e-01 2.662e-02 1.231e-02 -1.916e-04 / + +! Reaction index: Chemkin #843; RMG #27248 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), C8H13O(2200); +C8H13O(1335)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.695e-01 6.391e-01 -1.746e-01 2.004e-02 / + CHEB/ 1.015e+01 9.068e-01 -1.694e-01 -1.857e-02 / + CHEB/ -8.081e-01 5.190e-01 -4.680e-02 -2.480e-02 / + CHEB/ -4.132e-01 2.820e-01 -5.079e-03 -1.267e-02 / + CHEB/ -2.250e-01 1.542e-01 4.209e-03 -5.288e-03 / + CHEB/ -1.178e-01 7.163e-02 9.551e-03 -2.703e-03 / + +! Reaction index: Chemkin #844; RMG #32959 +! PDep reaction: PDepNetwork #374 +! Flux pairs: C8H13O(2200), hcch(101); C8H13O(2200), C6H11O(2185); +C8H13O(2200)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.415e+01 -1.334e+00 -4.634e-01 7.012e-02 / + CHEB/ 1.906e+01 2.282e+00 1.151e-01 -9.179e-02 / + CHEB/ -1.512e-01 8.687e-01 1.569e-01 -3.943e-02 / + CHEB/ -3.238e-01 1.269e-01 6.442e-02 -7.107e-03 / + CHEB/ -1.948e-01 -5.388e-02 1.308e-02 9.135e-03 / + CHEB/ -4.471e-02 -4.376e-02 -8.508e-04 1.106e-02 / + +! Reaction index: Chemkin #845; RMG #32961 +! PDep reaction: PDepNetwork #374 +! Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1531); +C8H13O(2200)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.650e+01 1.825e+00 -1.054e-01 -4.466e-02 / + CHEB/ 4.016e+01 -1.537e-02 -1.395e-02 -1.009e-02 / + CHEB/ 5.751e-02 -2.405e-03 -3.816e-03 -3.519e-03 / + CHEB/ -2.443e-01 2.148e-02 1.393e-02 6.596e-03 / + CHEB/ -2.354e-01 3.233e-02 2.054e-02 9.408e-03 / + CHEB/ -1.082e-01 1.854e-02 1.097e-02 4.490e-03 / + +! Reaction index: Chemkin #846; RMG #32962 +! PDep reaction: PDepNetwork #374 +! Flux pairs: C8H13O(2200), P3-2(60); C8H13O(2200), PC4H9(264); +C8H13O(2200)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.008e+01 -1.814e+00 -4.041e-01 9.469e-03 / + CHEB/ 1.511e+01 2.035e+00 -1.099e-01 -6.888e-02 / + CHEB/ -4.335e-01 4.729e-01 5.311e-02 -8.757e-03 / + CHEB/ -3.127e-01 1.417e-01 2.045e-02 1.550e-03 / + CHEB/ -1.013e-01 1.168e-01 1.861e-02 -4.366e-03 / + CHEB/ -6.189e-02 5.759e-02 2.202e-02 -1.248e-03 / + +! Reaction index: Chemkin #847; RMG #32963 +! PDep reaction: PDepNetwork #374 +! Flux pairs: C8H13O(2200), CH2CHO(73); C8H13O(2200), C#CCCCC(1348); +C8H13O(2200)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.377e+01 -1.149e+00 -8.109e-01 -4.199e-02 / + CHEB/ 1.988e+01 1.667e+00 1.959e-01 -5.877e-02 / + CHEB/ -4.783e-01 4.846e-01 1.457e-01 -1.002e-02 / + CHEB/ -3.421e-01 1.700e-01 7.623e-02 7.220e-03 / + CHEB/ -2.094e-01 8.288e-02 3.071e-02 5.081e-03 / + CHEB/ -1.095e-01 1.323e-02 7.478e-03 3.226e-03 / + +! Reaction index: Chemkin #848; RMG #32964 +! PDep reaction: PDepNetwork #374 +! Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1300); +C8H13O(2200)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.089e+01 1.230e+00 -3.901e-01 -1.116e-01 / + CHEB/ 3.049e+01 3.733e-01 1.369e-01 -2.930e-03 / + CHEB/ -1.482e+00 7.514e-02 5.320e-02 2.417e-02 / + CHEB/ -6.641e-01 4.781e-02 3.349e-02 1.790e-02 / + CHEB/ -3.468e-01 3.726e-02 2.190e-02 8.894e-03 / + CHEB/ -1.465e-01 1.279e-02 5.579e-03 8.122e-04 / + +! Reaction index: Chemkin #849; RMG #33278 +! PDep reaction: PDepNetwork #375 +! Flux pairs: C5H5O3(1765), O2(16); C5H5O3(1765), C5H5O(1326); +C5H5O3(1765)(+M)<=>O2(16)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.361e+00 -1.382e-01 -3.714e-01 -9.240e-03 / + CHEB/ 3.053e+00 1.194e+00 -6.153e-03 -4.857e-02 / + CHEB/ -1.112e-01 2.939e-01 5.288e-02 -8.530e-03 / + CHEB/ -8.449e-02 1.134e-01 3.804e-02 -6.044e-03 / + CHEB/ -5.417e-02 5.868e-02 2.509e-02 -1.676e-03 / + CHEB/ -3.522e-02 1.090e-02 1.317e-02 1.615e-03 / + +! Reaction index: Chemkin #850; RMG #33205 +! PDep reaction: PDepNetwork #375 +! Flux pairs: C5H5O3(1765), C5H5O3(1619); +C5H5O3(1765)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.843e+00 1.561e+00 -3.440e-01 4.397e-03 / + CHEB/ 1.917e+00 1.141e+00 -2.626e-02 -5.200e-02 / + CHEB/ -4.166e-01 4.159e-01 2.799e-02 -9.851e-03 / + CHEB/ -2.560e-01 1.879e-01 2.064e-02 -5.279e-03 / + CHEB/ -1.430e-01 8.037e-02 1.763e-02 -2.881e-03 / + CHEB/ -5.643e-02 1.325e-02 1.302e-02 -2.034e-04 / + +! Reaction index: Chemkin #851; RMG #33277 +! PDep reaction: PDepNetwork #375 +! Flux pairs: C5H5O3(1765), C5H5O3(1621); +C5H5O3(1765)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.720e+01 3.972e+00 -1.956e-02 -1.078e-02 / + CHEB/ 2.534e+01 -1.053e-02 -7.223e-03 -3.943e-03 / + CHEB/ -1.389e+00 1.002e-03 6.722e-04 3.503e-04 / + CHEB/ -4.200e-01 7.819e-03 5.313e-03 2.845e-03 / + CHEB/ -4.036e-01 7.393e-03 5.019e-03 2.683e-03 / + CHEB/ -2.320e-01 2.121e-03 1.432e-03 7.567e-04 / + +! Reaction index: Chemkin #852; RMG #10471 +! PDep reaction: PDepNetwork #95 +! Flux pairs: C5H5O3(1620), C5H5O3(1765); +C5H5O3(1620)(+M)<=>C5H5O3(1765)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.292e+01 3.959e+00 -2.831e-02 -1.537e-02 / + CHEB/ 2.519e+01 -2.555e-02 -1.727e-02 -9.165e-03 / + CHEB/ -1.700e+00 7.419e-04 5.339e-04 3.167e-04 / + CHEB/ -6.363e-01 1.621e-02 1.091e-02 5.734e-03 / + CHEB/ -2.236e-01 1.490e-02 9.940e-03 5.134e-03 / + CHEB/ -2.420e-02 4.800e-03 3.124e-03 1.531e-03 / + +! Reaction index: Chemkin #853; RMG #29063 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), C8H13O(5152); +C8H13O(1335)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.092e+00 -9.213e-01 -2.783e-01 3.104e-02 / + CHEB/ 1.094e+01 1.487e+00 -2.543e-01 -2.793e-02 / + CHEB/ -7.322e-01 7.362e-01 -3.025e-02 -4.020e-02 / + CHEB/ -3.846e-01 3.456e-01 2.014e-02 -1.636e-02 / + CHEB/ -1.762e-01 1.898e-01 1.101e-02 -3.223e-03 / + CHEB/ -1.136e-01 9.354e-02 1.003e-02 -1.301e-03 / + +! Reaction index: Chemkin #854; RMG #32551 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), C8H13O(5152); +PB8(20)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.055e+00 -1.939e+00 -4.262e-01 2.961e-02 / + CHEB/ 1.305e+01 2.276e+00 -2.277e-01 -5.886e-02 / + CHEB/ -5.570e-01 7.303e-01 2.632e-02 -2.585e-02 / + CHEB/ -3.532e-01 2.654e-01 1.734e-02 -2.697e-03 / + CHEB/ -1.350e-01 1.817e-01 5.177e-03 -2.486e-03 / + CHEB/ -1.147e-01 9.748e-02 1.313e-02 -1.208e-03 / + +! Reaction index: Chemkin #855; RMG #32589 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), C8H13O(5152); +PB9(21)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.069e+00 -1.391e+00 -3.028e-01 6.053e-02 / + CHEB/ 1.316e+01 3.432e+00 -2.636e-01 -1.392e-01 / + CHEB/ -4.293e-01 3.677e-01 -8.010e-02 2.106e-02 / + CHEB/ -5.284e-01 1.785e-01 1.603e-01 2.589e-02 / + CHEB/ -2.970e-01 1.482e-01 5.556e-02 -3.689e-02 / + CHEB/ -1.687e-01 6.102e-02 -2.430e-03 -7.669e-03 / + +! Reaction index: Chemkin #856; RMG #32627 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), C8H13O(5152); +PB10(22)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.778e-01 -2.031e+00 -3.884e-01 4.628e-02 / + CHEB/ 9.115e+00 2.334e+00 -2.199e-01 -4.401e-02 / + CHEB/ -8.359e-01 9.341e-01 4.453e-02 -4.300e-02 / + CHEB/ -5.117e-01 3.739e-01 4.661e-02 -1.290e-02 / + CHEB/ -1.400e-01 1.819e-01 1.493e-02 -3.661e-03 / + CHEB/ -5.495e-02 7.148e-02 7.523e-03 -1.990e-03 / + +! Reaction index: Chemkin #857; RMG #32665 +! PDep reaction: PDepNetwork #114 +! Flux pairs: H_rad(19), C8H13O(5152); 2BF(1), C8H13O(5152); +H_rad(19)+2BF(1)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.405e+00 -2.261e+00 -3.947e-01 2.720e-02 / + CHEB/ 3.550e+00 2.016e+00 -2.272e-01 -6.748e-02 / + CHEB/ -3.872e-01 6.946e-01 5.629e-02 -4.194e-02 / + CHEB/ -2.790e-01 2.496e-01 5.604e-02 -8.742e-03 / + CHEB/ -7.568e-02 1.541e-01 2.533e-02 -3.502e-03 / + CHEB/ -6.310e-02 7.104e-02 1.962e-02 -1.420e-03 / + +! Reaction index: Chemkin #858; RMG #32703 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), C8H13O(5152); +C8H13O(1572)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.621e+00 -8.508e-01 -2.553e-01 9.271e-02 / + CHEB/ 8.531e+00 3.265e+00 -3.746e-01 -1.967e-01 / + CHEB/ -5.848e-01 3.476e-01 5.855e-02 6.171e-02 / + CHEB/ -4.460e-01 1.996e-01 1.718e-01 -1.589e-02 / + CHEB/ -1.862e-01 1.297e-01 3.009e-02 -2.862e-02 / + CHEB/ -9.955e-02 5.759e-02 -5.320e-03 3.270e-03 / + +! Reaction index: Chemkin #859; RMG #32741 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), C8H13O(5152); +C8H13O(1583)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.198e+00 -2.402e+00 -7.367e-01 3.302e-02 / + CHEB/ 3.703e+00 2.925e+00 -1.145e-01 -8.724e-02 / + CHEB/ -6.856e-01 8.775e-01 1.197e-01 -2.491e-02 / + CHEB/ -4.041e-01 2.975e-01 6.682e-02 1.369e-03 / + CHEB/ -1.547e-01 1.478e-01 1.935e-02 1.583e-03 / + CHEB/ -1.066e-01 5.409e-02 7.707e-03 -5.607e-04 / + +! Reaction index: Chemkin #860; RMG #33801 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), C8H13O(2200); +C8H13O(5152)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.635e+00 3.791e-01 -9.766e-02 6.639e-03 / + CHEB/ 5.895e+00 6.821e-01 -1.637e-01 5.511e-03 / + CHEB/ -2.887e-01 5.036e-01 -9.468e-02 -8.608e-03 / + CHEB/ -2.562e-01 3.158e-01 -3.346e-02 -1.539e-02 / + CHEB/ -1.735e-01 1.752e-01 -7.927e-04 -1.245e-02 / + CHEB/ -1.047e-01 8.708e-02 9.726e-03 -6.101e-03 / + +! Reaction index: Chemkin #861; RMG #33851 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), hcch(101); C8H13O(5152), C6H11O(2185); +C8H13O(5152)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.706e+01 -1.449e+00 -5.401e-01 3.187e-02 / + CHEB/ 2.099e+01 2.308e+00 -7.131e-02 -1.107e-01 / + CHEB/ -2.908e-01 4.074e-01 2.425e-01 -2.193e-02 / + CHEB/ -3.300e-01 1.511e-01 7.748e-02 7.973e-03 / + CHEB/ -1.441e-01 7.514e-02 1.133e-02 8.359e-03 / + CHEB/ -8.306e-02 3.239e-02 8.665e-03 -3.746e-03 / + +! Reaction index: Chemkin #862; RMG #33853 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1531); +C8H13O(5152)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.669e+01 1.375e+00 -3.519e-01 -1.263e-01 / + CHEB/ 3.908e+01 2.455e-01 1.179e-01 2.305e-02 / + CHEB/ -1.683e-01 -2.681e-03 7.585e-03 1.045e-02 / + CHEB/ -2.759e-01 3.944e-02 2.107e-02 7.066e-03 / + CHEB/ -2.588e-01 8.211e-02 4.174e-02 1.084e-02 / + CHEB/ -1.472e-01 3.379e-02 1.905e-02 6.749e-03 / + +! Reaction index: Chemkin #863; RMG #33854 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), P3-2(60); C8H13O(5152), PC4H9(264); +C8H13O(5152)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.115e+01 -3.119e+00 -5.327e-01 1.758e-02 / + CHEB/ 1.521e+01 2.601e+00 -1.618e-01 -7.505e-02 / + CHEB/ -4.824e-01 5.873e-01 5.945e-02 -2.044e-02 / + CHEB/ -2.958e-01 1.887e-01 3.063e-02 -5.959e-03 / + CHEB/ -6.293e-02 1.625e-01 2.269e-02 -4.286e-03 / + CHEB/ -6.828e-02 8.328e-02 2.274e-02 -1.465e-04 / + +! Reaction index: Chemkin #864; RMG #33855 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), CH2CHO(73); C8H13O(5152), C#CCCCC(1348); +C8H13O(5152)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.443e+01 -2.376e+00 -9.777e-01 -1.159e-02 / + CHEB/ 1.957e+01 2.279e+00 1.476e-01 -9.260e-02 / + CHEB/ -5.674e-01 5.800e-01 1.849e-01 -2.611e-02 / + CHEB/ -3.392e-01 1.969e-01 8.861e-02 8.827e-03 / + CHEB/ -1.722e-01 1.316e-01 2.497e-02 3.742e-03 / + CHEB/ -1.107e-01 4.496e-02 7.287e-03 -1.213e-03 / + +! Reaction index: Chemkin #865; RMG #33856 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1300); +C8H13O(5152)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.106e+01 6.208e-01 -6.865e-01 -1.810e-01 / + CHEB/ 2.951e+01 7.123e-01 2.835e-01 1.479e-02 / + CHEB/ -1.639e+00 6.965e-02 6.695e-02 4.098e-02 / + CHEB/ -6.754e-01 7.584e-02 4.045e-02 1.483e-02 / + CHEB/ -3.428e-01 9.149e-02 3.897e-02 4.881e-03 / + CHEB/ -1.720e-01 3.321e-02 1.471e-02 2.055e-03 / + +! Reaction index: Chemkin #866; RMG #35483 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7O2(178)+2BF_radical_3(8)<=>NC3H7O2H(179)+C8H10O(1422) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #867; RMG #35486 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C3H6OOH1-3(195)+2BF_radical_3(8)<=>NC3H7O2H(179)+C8H10O(1422) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #868; RMG #35487 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7O2(178)+2BF_radical_2(6)<=>NC3H7O2H(179)+C8H10O(1422) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #869; RMG #35490 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C3H6OOH1-3(195)+2BF_radical_2(6)<=>NC3H7O2H(179)+C8H10O(1422) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #870; RMG #35524 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+2BF_radical_3(8)<=>H2(23)+C8H10O(1422) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #871; RMG #35525 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+2BF_radical_2(6)<=>H2(23)+C8H10O(1422) 1.191692e+10 0.568 0.000 + +! Reaction index: Chemkin #872; RMG #35930 +! Template reaction: Disproportionation +! Flux pairs: IC3H7(176), C3H6(177); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +hydroperoxyl(17)+IC3H7(176)<=>H2O2(28)+C3H6(177) 4.338000e+13 0.000 5.321 + +! Reaction index: Chemkin #873; RMG #35967 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H6O(1445); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C6H7O(1325)<=>H2O2(28)+C6H6O(1445) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #874; RMG #35969 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H6O(1445); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +hydroperoxyl(17)+C6H7O(1786)<=>H2O2(28)+C6H6O(1445) 2.169000e+13 0.000 8.331 + +! Reaction index: Chemkin #875; RMG #35972 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R +hydroperoxyl(17)+C8H13O2(2658)<=>H2O2(28)+C8H12O2(2847) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #876; RMG #36045 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C8H13O2(2658)<=>H2O2(28)+C8H12O2(2871) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #877; RMG #36133 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), C8H10O(1374); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_0(2)<=>H2O2(28)+C8H10O(1374) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #878; RMG #36137 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1374); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +hydroperoxyl(17)+2BF_radical_1(4)<=>H2O2(28)+C8H10O(1374) 2.169000e+13 0.000 5.413 + +! Reaction index: Chemkin #879; RMG #34034 +! PDep reaction: PDepNetwork #377 +! Flux pairs: O2(16), C5H5O5(5963); C5H5O3(1765), C5H5O5(5963); +O2(16)+C5H5O3(1765)(+M)<=>C5H5O5(5963)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.226e+01 3.384e-01 -9.933e-02 9.088e-03 / + CHEB/ -4.800e-01 5.435e-01 -1.361e-01 -5.201e-04 / + CHEB/ -2.783e-01 3.042e-01 -3.887e-02 -1.998e-02 / + CHEB/ -1.449e-01 1.346e-01 1.010e-02 -1.846e-02 / + CHEB/ -7.838e-02 6.155e-02 1.451e-02 -7.958e-03 / + CHEB/ -4.670e-02 3.372e-02 8.412e-03 -1.948e-03 / + +! Reaction index: Chemkin #880; RMG #33001 +! PDep reaction: PDepNetwork #374 +! Flux pairs: C8H13O(2200), C2H5(127); C8H13O(2200), C6H8O(5930); +C8H13O(2200)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.407e+00 -1.140e+00 -2.320e-01 2.924e-02 / + CHEB/ 1.332e+01 1.176e+00 -2.023e-01 -2.588e-02 / + CHEB/ -4.186e-01 5.953e-01 -1.189e-02 -4.177e-02 / + CHEB/ -2.917e-01 2.836e-01 3.323e-02 -2.133e-02 / + CHEB/ -1.165e-01 1.469e-01 2.345e-02 -6.053e-03 / + CHEB/ -5.822e-02 6.137e-02 1.725e-02 -1.239e-03 / + +! Reaction index: Chemkin #881; RMG #33382 +! PDep reaction: PDepNetwork #36 +! Flux pairs: PB8(20), C2H5(127); PB8(20), C6H8O(5930); +PB8(20)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.852e+00 -2.977e+00 -5.596e-01 1.746e-02 / + CHEB/ 1.564e+01 2.567e+00 -1.376e-01 -7.808e-02 / + CHEB/ -3.044e-01 5.556e-01 6.326e-02 -2.039e-02 / + CHEB/ -2.688e-01 1.859e-01 3.255e-02 -6.954e-03 / + CHEB/ -6.671e-02 1.635e-01 2.478e-02 -4.378e-03 / + CHEB/ -8.272e-02 8.172e-02 2.355e-02 5.720e-05 / + +! Reaction index: Chemkin #882; RMG #33419 +! PDep reaction: PDepNetwork #37 +! Flux pairs: PB9(21), C2H5(127); PB9(21), C6H8O(5930); +PB9(21)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.006e+01 -2.363e+00 -4.024e-01 2.510e-02 / + CHEB/ 1.522e+01 3.113e+00 -2.439e-01 -1.122e-01 / + CHEB/ -2.672e-01 2.619e-01 1.460e-01 2.207e-02 / + CHEB/ -4.451e-01 1.857e-01 1.579e-01 -2.865e-02 / + CHEB/ -1.896e-01 1.176e-01 6.179e-03 -5.340e-03 / + CHEB/ -8.627e-02 3.485e-02 -3.971e-03 1.083e-02 / + +! Reaction index: Chemkin #883; RMG #33456 +! PDep reaction: PDepNetwork #38 +! Flux pairs: PB10(22), C2H5(127); PB10(22), C6H8O(5930); +PB10(22)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.795e+00 -3.150e+00 -5.081e-01 3.656e-02 / + CHEB/ 1.181e+01 2.724e+00 -1.619e-01 -7.353e-02 / + CHEB/ -6.572e-01 8.093e-01 9.801e-02 -4.465e-02 / + CHEB/ -4.407e-01 2.814e-01 6.505e-02 -1.131e-02 / + CHEB/ -3.388e-02 1.467e-01 2.465e-02 -2.828e-03 / + CHEB/ 1.088e-02 4.829e-02 1.235e-02 -3.278e-04 / + +! Reaction index: Chemkin #884; RMG #33493 +! PDep reaction: PDepNetwork #114 +! Flux pairs: 2BF(1), C6H8O(5930); H_rad(19), C2H5(127); +H_rad(19)+2BF(1)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.049e+00 -3.597e+00 -4.888e-01 1.525e-02 / + CHEB/ 6.338e+00 2.199e+00 -1.120e-01 -9.672e-02 / + CHEB/ -1.442e-01 4.928e-01 1.237e-01 -2.995e-02 / + CHEB/ -1.866e-01 1.302e-01 7.473e-02 -2.730e-03 / + CHEB/ 2.235e-02 1.098e-01 3.575e-02 2.802e-04 / + CHEB/ -9.943e-03 4.620e-02 2.109e-02 3.578e-03 / + +! Reaction index: Chemkin #885; RMG #33530 +! PDep reaction: PDepNetwork #123 +! Flux pairs: C8H13O(1572), C2H5(127); C8H13O(1572), C6H8O(5930); +C8H13O(1572)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.369e+00 -1.909e+00 -3.836e-01 3.503e-02 / + CHEB/ 1.061e+01 2.884e+00 -2.639e-01 -1.264e-01 / + CHEB/ -4.101e-01 2.886e-01 2.532e-01 1.725e-02 / + CHEB/ -3.632e-01 1.721e-01 1.266e-01 -2.755e-02 / + CHEB/ -5.338e-02 8.622e-02 -5.610e-03 1.206e-02 / + CHEB/ -1.404e-02 2.205e-02 4.495e-03 6.457e-03 / + +! Reaction index: Chemkin #886; RMG #33567 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H13O(1583), C2H5(127); C8H13O(1583), C6H8O(5930); +C8H13O(1583)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.892e-01 -3.492e+00 -8.195e-01 1.427e-02 / + CHEB/ 6.156e+00 3.142e+00 -1.846e-02 -1.034e-01 / + CHEB/ -5.540e-01 7.134e-01 1.685e-01 -2.401e-02 / + CHEB/ -3.503e-01 2.053e-01 8.714e-02 2.339e-03 / + CHEB/ -6.055e-02 1.152e-01 2.948e-02 2.409e-03 / + CHEB/ -4.636e-02 3.894e-02 1.010e-02 -1.325e-04 / + +! Reaction index: Chemkin #887; RMG #33604 +! PDep reaction: PDepNetwork #290 +! Flux pairs: C8H13O(1335), C2H5(127); C8H13O(1335), C6H8O(5930); +C8H13O(1335)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.412e+00 -2.252e+00 -4.119e-01 3.118e-02 / + CHEB/ 1.406e+01 1.967e+00 -2.250e-01 -6.898e-02 / + CHEB/ -4.445e-01 6.672e-01 5.624e-02 -4.186e-02 / + CHEB/ -3.201e-01 2.479e-01 5.385e-02 -9.268e-03 / + CHEB/ -9.055e-02 1.591e-01 2.374e-02 -4.121e-03 / + CHEB/ -6.571e-02 7.567e-02 1.886e-02 -1.893e-03 / + +! Reaction index: Chemkin #888; RMG #33762 +! PDep reaction: PDepNetwork #376 +! Flux pairs: C8H13O(5152), C2H5(127); C8H13O(5152), C6H8O(5930); +C8H13O(5152)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.199e+00 3.251e-01 -8.700e-02 5.665e-03 / + CHEB/ 1.194e+01 5.344e-01 -1.213e-01 -2.972e-03 / + CHEB/ -3.613e-01 3.398e-01 -4.719e-02 -1.522e-02 / + CHEB/ -2.056e-01 1.834e-01 -1.546e-03 -1.628e-02 / + CHEB/ -1.169e-01 9.052e-02 1.329e-02 -1.044e-02 / + CHEB/ -6.390e-02 3.917e-02 1.394e-02 -4.279e-03 / + +! Reaction index: Chemkin #889; RMG #37403 +! PDep reaction: PDepNetwork #391 +! Flux pairs: C8H10O(5314), C8H10O(1374); +C8H10O(5314)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.237e+00 1.327e+00 -3.308e-01 -6.641e-02 / + CHEB/ 8.044e-01 9.703e-01 1.716e-01 1.096e-02 / + CHEB/ -6.475e-01 1.886e-01 1.152e-03 1.826e-02 / + CHEB/ -4.043e-01 1.448e-01 7.842e-03 1.988e-03 / + CHEB/ -2.452e-01 8.738e-02 1.403e-02 4.932e-04 / + CHEB/ -1.356e-01 3.021e-02 5.652e-03 -5.049e-04 / + +! Reaction index: Chemkin #890; RMG #29968 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(5314); C6H6O(1445), C8H10O(5314); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5314)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.749e+01 6.223e-01 -2.519e-01 -5.334e-02 / + CHEB/ 1.809e+01 7.999e-01 -2.486e-02 3.762e-03 / + CHEB/ 9.982e-02 3.392e-01 7.504e-02 -4.018e-02 / + CHEB/ -2.679e-01 1.115e-01 8.331e-02 6.550e-03 / + CHEB/ -1.211e-01 4.287e-03 1.725e-02 1.914e-02 / + CHEB/ -1.265e-02 -2.315e-02 -1.254e-02 5.593e-03 / + +! Reaction index: Chemkin #891; RMG #37402 +! PDep reaction: PDepNetwork #391 +! Flux pairs: C8H10O(5314), C8H10O(4207); +C8H10O(5314)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.756e+00 2.498e+00 -1.203e-01 -9.304e-02 / + CHEB/ 8.924e-01 4.137e-01 2.055e-01 6.325e-02 / + CHEB/ -4.725e-01 1.903e-01 -4.913e-02 2.749e-02 / + CHEB/ -4.333e-01 2.655e-01 -1.849e-02 -1.894e-02 / + CHEB/ -2.768e-01 1.497e-01 1.428e-02 -1.532e-02 / + CHEB/ -1.004e-01 4.216e-02 6.231e-03 -3.915e-03 / + +! Reaction index: Chemkin #892; RMG #30405 +! PDep reaction: PDepNetwork #305 +! Flux pairs: C8H10O(5215), C8H10O(5314); +C8H10O(5215)(+M)<=>C8H10O(5314)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.920e+00 3.114e+00 -4.777e-02 -3.546e-02 / + CHEB/ 1.370e+00 1.839e-01 7.177e-02 1.947e-02 / + CHEB/ 7.808e-02 4.071e-01 -1.180e-01 1.195e-02 / + CHEB/ -4.159e-01 3.306e-01 -1.313e-03 -4.215e-02 / + CHEB/ -1.868e-01 3.534e-02 5.259e-02 -1.112e-02 / + CHEB/ 2.534e-02 -5.926e-02 2.099e-04 2.231e-02 / + +! Reaction index: Chemkin #893; RMG #31182 +! PDep reaction: PDepNetwork #372 +! Flux pairs: C8H10O(5230), C8H10O(5314); +C8H10O(5230)(+M)<=>C8H10O(5314)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.029e+00 2.942e+00 -9.207e-02 -1.540e-02 / + CHEB/ 2.269e+00 2.647e-01 1.237e-01 -1.499e-02 / + CHEB/ 1.337e-01 2.932e-01 -4.950e-02 1.424e-02 / + CHEB/ -3.425e-01 3.363e-01 -5.445e-02 -1.003e-02 / + CHEB/ -2.686e-01 1.545e-01 1.318e-02 -2.184e-02 / + CHEB/ -4.065e-02 -1.058e-02 2.664e-02 -3.683e-03 / + +! Reaction index: Chemkin #894; RMG #37320 +! PDep reaction: PDepNetwork #391 +! Flux pairs: C8H10O(5314), C8H10O(5316); +C8H10O(5314)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.330e+00 2.895e+00 -1.001e-01 -1.129e-02 / + CHEB/ 2.159e+00 2.792e-01 1.281e-01 -2.020e-02 / + CHEB/ 2.515e-01 2.822e-01 -2.887e-02 1.116e-02 / + CHEB/ -2.726e-01 3.184e-01 -5.394e-02 -4.545e-03 / + CHEB/ -3.051e-01 1.698e-01 -1.857e-03 -1.836e-02 / + CHEB/ -1.081e-01 1.401e-02 2.215e-02 -8.403e-03 / + +! Reaction index: Chemkin #895; RMG #23225 +! PDep reaction: PDepNetwork #240 +! Flux pairs: O2(16), C4H5O2(4012); c-C4H5(852), C4H5O2(4012); +O2(16)+c-C4H5(852)(+M)<=>C4H5O2(4012)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.180e+01 1.142e+00 -1.694e-01 8.338e-04 / + CHEB/ -1.169e+00 7.391e-01 8.568e-02 -2.821e-02 / + CHEB/ -3.484e-01 1.135e-01 5.149e-02 6.122e-03 / + CHEB/ -2.015e-02 -3.013e-02 3.032e-03 5.192e-03 / + CHEB/ 3.781e-02 -2.109e-02 -5.618e-03 1.788e-04 / + CHEB/ 1.616e-02 -2.060e-03 -1.360e-03 -3.835e-04 / + +! Reaction index: Chemkin #896; RMG #37886 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), CdCCdCCJdO(406); +C8H11O(14)(+M)<=>C3H6(177)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.324e+00 -1.121e+00 -6.240e-01 5.423e-03 / + CHEB/ 1.018e+01 1.620e+00 2.150e-02 -8.589e-02 / + CHEB/ -2.242e-01 7.093e-01 1.485e-01 -5.718e-02 / + CHEB/ -2.680e-01 2.565e-01 8.710e-02 -2.882e-03 / + CHEB/ -1.906e-01 3.259e-02 3.623e-02 1.478e-02 / + CHEB/ -9.228e-02 -3.074e-02 1.587e-02 9.634e-03 / + +! Reaction index: Chemkin #897; RMG #28863 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(5069); C5H5O(1326), C6H8O(5069); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.048e+01 7.598e-01 -2.068e-01 1.977e-02 / + CHEB/ -3.157e-01 6.885e-01 -4.020e-02 -5.958e-02 / + CHEB/ -6.102e-02 2.072e-01 4.467e-02 -2.292e-02 / + CHEB/ -1.825e-01 2.343e-02 3.055e-02 4.195e-03 / + CHEB/ -1.738e-01 -1.200e-02 8.737e-03 7.795e-03 / + CHEB/ -8.810e-02 -4.692e-03 6.770e-05 3.343e-03 / + +! Reaction index: Chemkin #898; RMG #30359 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(5069); +C6H8O(4572)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.815e+00 3.075e+00 1.836e-02 -3.090e-02 / + CHEB/ -7.100e-02 -2.378e-01 -2.034e-01 4.395e-02 / + CHEB/ 2.656e-01 5.480e-01 -1.230e-01 -5.238e-02 / + CHEB/ -2.319e-01 2.716e-01 9.685e-02 -2.327e-02 / + CHEB/ -2.803e-01 -5.424e-02 4.600e-02 2.405e-02 / + CHEB/ -1.200e-01 -7.053e-02 -2.167e-02 2.040e-03 / + +! Reaction index: Chemkin #899; RMG #26001 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(4568); C5H5O(1326), C6H8O(4568); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(4568)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.042e+01 7.620e-01 -2.069e-01 1.962e-02 / + CHEB/ -2.104e-01 6.899e-01 -3.974e-02 -5.976e-02 / + CHEB/ -5.142e-02 2.067e-01 4.507e-02 -2.279e-02 / + CHEB/ -2.013e-01 2.290e-02 3.060e-02 4.351e-03 / + CHEB/ -1.784e-01 -1.212e-02 8.667e-03 7.846e-03 / + CHEB/ -8.387e-02 -4.660e-03 4.080e-05 3.330e-03 / + +! Reaction index: Chemkin #900; RMG #30356 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(4568); +C6H8O(4572)(+M)<=>C6H8O(4568)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.703e+00 3.074e+00 2.437e-02 -2.908e-02 / + CHEB/ 8.425e-02 -2.351e-01 -2.162e-01 4.177e-02 / + CHEB/ 2.776e-01 5.621e-01 -1.154e-01 -5.410e-02 / + CHEB/ -2.578e-01 2.627e-01 9.984e-02 -2.062e-02 / + CHEB/ -2.856e-01 -5.989e-02 4.196e-02 2.411e-02 / + CHEB/ -1.134e-01 -6.811e-02 -2.241e-02 9.419e-05 / + +! Reaction index: Chemkin #901; RMG #38429 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(5069); +C6H8O(4568)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.900e+00 3.308e+00 -1.729e-01 -6.097e-02 / + CHEB/ 1.252e+00 -3.604e-01 6.015e-02 3.394e-02 / + CHEB/ -8.921e-02 -1.157e-01 -5.292e-02 2.042e-02 / + CHEB/ -1.570e-02 1.830e-01 -4.906e-02 4.706e-03 / + CHEB/ -1.323e-01 2.229e-01 -1.731e-02 -1.469e-02 / + CHEB/ -1.290e-01 1.156e-01 1.865e-02 -1.999e-02 / + +! Reaction index: Chemkin #902; RMG #25999 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(3458); C5H5O(1326), C6H8O(3458); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.282e+01 6.763e-01 -2.033e-01 2.590e-02 / + CHEB/ -1.228e+00 6.134e-01 -5.606e-02 -5.126e-02 / + CHEB/ -4.905e-01 2.050e-01 2.918e-02 -2.512e-02 / + CHEB/ -1.638e-01 3.580e-02 2.602e-02 -8.473e-04 / + CHEB/ -3.128e-02 -6.457e-03 9.648e-03 5.224e-03 / + CHEB/ 1.901e-03 -3.846e-03 8.234e-04 3.044e-03 / + +! Reaction index: Chemkin #903; RMG #30358 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(3458); +C6H8O(4572)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.640e+00 2.285e+00 -6.546e-02 -1.156e-03 / + CHEB/ -9.186e-01 5.037e-01 -1.010e-01 -3.229e-03 / + CHEB/ -4.755e-01 3.213e-01 -5.128e-02 -1.033e-02 / + CHEB/ -2.443e-01 1.475e-01 -4.355e-03 -9.921e-03 / + CHEB/ -9.737e-02 3.586e-02 1.303e-02 -5.443e-03 / + CHEB/ -2.395e-02 -4.601e-03 1.086e-02 -4.913e-04 / + +! Reaction index: Chemkin #904; RMG #38075 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(3458); +C6H8O(5069)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.983e+00 2.072e+00 -6.748e-02 -1.180e-02 / + CHEB/ 1.533e+00 3.395e-01 -1.107e-02 1.360e-02 / + CHEB/ -5.122e-01 1.819e-01 -4.891e-02 -4.969e-03 / + CHEB/ -1.844e-01 1.293e-01 -2.229e-02 -4.811e-03 / + CHEB/ -1.355e-01 6.837e-02 -6.450e-03 -3.840e-03 / + CHEB/ -7.987e-02 2.686e-02 1.374e-03 -2.492e-03 / + +! Reaction index: Chemkin #905; RMG #38431 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(3458); +C6H8O(4568)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.174e+00 2.087e+00 -6.287e-02 -1.037e-02 / + CHEB/ 1.278e+00 3.318e-01 -1.965e-02 1.190e-02 / + CHEB/ -4.741e-01 1.886e-01 -4.837e-02 -4.853e-03 / + CHEB/ -2.007e-01 1.308e-01 -2.195e-02 -4.789e-03 / + CHEB/ -1.422e-01 6.782e-02 -6.009e-03 -3.950e-03 / + CHEB/ -7.624e-02 2.599e-02 1.843e-03 -2.510e-03 / + +! Reaction index: Chemkin #906; RMG #28635 +! PDep reaction: PDepNetwork #279 +! Flux pairs: C7H8O(1423), C7H8O(1844); +C7H8O(1423)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.380e+01 9.408e-01 -2.909e-01 6.360e-02 / + CHEB/ 2.296e+01 8.397e-01 -1.007e-01 -1.385e-02 / + CHEB/ -5.403e-01 3.056e-01 3.920e-02 -1.968e-02 / + CHEB/ -3.197e-01 9.106e-02 5.177e-02 -1.082e-02 / + CHEB/ -1.882e-01 3.336e-02 2.658e-02 -3.226e-03 / + CHEB/ -1.067e-01 1.979e-02 4.503e-03 1.303e-03 / + +! Reaction index: Chemkin #907; RMG #39007 +! PDep reaction: PDepNetwork #404 +! Flux pairs: C6H8O(3458), C6H8O(4568); O2(16), O2(16); +O2(16)+C6H8O(3458)(+M)<=>O2(16)+C6H8O(4568)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.922e+01 -2.586e-06 -1.805e-06 -1.019e-06 / + CHEB/ 3.494e+01 1.722e-06 1.201e-06 6.782e-07 / + CHEB/ 4.515e-01 -4.620e-08 -3.224e-08 -1.820e-08 / + CHEB/ 7.584e-02 6.562e-09 4.579e-09 2.585e-09 / + CHEB/ 1.671e-02 5.306e-09 3.703e-09 2.090e-09 / + CHEB/ 4.613e-03 9.544e-10 6.660e-10 3.760e-10 / + +! Reaction index: Chemkin #908; RMG #39008 +! PDep reaction: PDepNetwork #404 +! Flux pairs: C6H8O(3458), C6H8O(4572); O2(16), O2(16); +O2(16)+C6H8O(3458)(+M)<=>O2(16)+C6H8O(4572)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.208e+01 -2.587e-06 -1.805e-06 -1.019e-06 / + CHEB/ 3.132e+01 1.723e-06 1.202e-06 6.786e-07 / + CHEB/ -1.955e-02 -4.620e-08 -3.224e-08 -1.820e-08 / + CHEB/ -1.237e-02 6.460e-09 4.507e-09 2.545e-09 / + CHEB/ 3.591e-04 5.290e-09 3.691e-09 2.084e-09 / + CHEB/ 8.388e-04 9.597e-10 6.696e-10 3.781e-10 / + +! Reaction index: Chemkin #909; RMG #39009 +! PDep reaction: PDepNetwork #404 +! Flux pairs: C6H8O(3458), C6H8O(5069); O2(16), O2(16); +O2(16)+C6H8O(3458)(+M)<=>O2(16)+C6H8O(5069)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.942e+01 -2.586e-06 -1.804e-06 -1.019e-06 / + CHEB/ 3.578e+01 1.721e-06 1.201e-06 6.780e-07 / + CHEB/ 3.852e-01 -4.613e-08 -3.219e-08 -1.817e-08 / + CHEB/ 6.486e-02 6.593e-09 4.600e-09 2.597e-09 / + CHEB/ 1.174e-02 5.301e-09 3.699e-09 2.088e-09 / + CHEB/ 2.733e-03 9.526e-10 6.647e-10 3.753e-10 / + +! Reaction index: Chemkin #910; RMG #39325 +! PDep reaction: PDepNetwork #402 +! Flux pairs: C6H8O(3458), C5H5O3(1619); O2(16), R1_44(40); +O2(16)+C6H8O(3458)(+M)<=>R1_44(40)+C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.114e+01 -1.110e-06 -7.747e-07 -4.374e-07 / + CHEB/ 1.852e+01 -1.437e-07 -1.003e-07 -5.663e-08 / + CHEB/ 1.285e-01 -1.967e-07 -1.373e-07 -7.750e-08 / + CHEB/ 3.256e-02 -1.091e-07 -7.610e-08 -4.296e-08 / + CHEB/ 1.870e-02 -7.387e-08 -5.154e-08 -2.910e-08 / + CHEB/ 7.759e-03 -4.306e-08 -3.004e-08 -1.696e-08 / + +! Reaction index: Chemkin #911; RMG #58361 +! PDep reaction: PDepNetwork #292 +! Flux pairs: C7H8O(4800), C7H8O(1844); +C7H8O(4800)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.566e+00 1.726e+00 -4.915e-01 -4.557e-03 / + CHEB/ 9.087e+00 1.319e+00 1.192e-01 -3.773e-02 / + CHEB/ -1.416e+00 1.771e-01 1.180e-01 9.334e-03 / + CHEB/ -5.509e-01 -4.187e-02 3.275e-02 1.519e-02 / + CHEB/ -1.471e-01 5.566e-03 -3.867e-03 -7.479e-04 / + CHEB/ -3.034e-02 4.218e-02 -2.966e-03 -4.903e-03 / + +! Reaction index: Chemkin #912; RMG #58266 +! PDep reaction: PDepNetwork #291 +! Flux pairs: C7H8O(4707), C7H8O(1844); +C7H8O(4707)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.363e+01 1.232e+00 -4.572e-01 2.028e-02 / + CHEB/ 2.087e+01 1.133e+00 7.233e-02 -3.129e-02 / + CHEB/ -1.103e+00 1.909e-01 1.119e-01 -1.054e-02 / + CHEB/ -5.677e-01 -1.470e-02 4.681e-02 9.415e-03 / + CHEB/ -2.411e-01 1.421e-02 -4.943e-03 3.102e-03 / + CHEB/ -8.584e-02 4.151e-02 -1.289e-02 -2.331e-03 / + +! Reaction index: Chemkin #913; RMG #58456 +! PDep reaction: PDepNetwork #293 +! Flux pairs: C7H8O(4797), C7H8O(1844); +C7H8O(4797)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.156e+00 1.624e+00 -4.927e-01 1.174e-03 / + CHEB/ 1.186e+01 1.237e+00 9.686e-02 -3.448e-02 / + CHEB/ -1.147e+00 1.789e-01 1.063e-01 5.176e-03 / + CHEB/ -6.105e-01 -4.288e-02 3.889e-02 1.414e-02 / + CHEB/ -1.805e-01 2.829e-03 -1.251e-04 8.971e-04 / + CHEB/ -1.888e-02 4.332e-02 -4.034e-03 -4.637e-03 / + +! Reaction index: Chemkin #914; RMG #34057 +! PDep reaction: PDepNetwork #377 +! Flux pairs: C5H5O3(1765), C5H4O4(5985); O2(16), OH_rad(18); +O2(16)+C5H5O3(1765)(+M)<=>OH_rad(18)+C5H4O4(5985)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.319e+00 -1.529e+00 -1.212e-01 6.988e-03 / + CHEB/ 1.264e+00 7.075e-01 -1.404e-01 -1.242e-02 / + CHEB/ -3.070e-02 3.171e-01 -1.046e-03 -3.102e-02 / + CHEB/ -8.006e-02 9.056e-02 4.309e-02 -1.768e-02 / + CHEB/ 1.519e-02 3.177e-02 2.530e-02 -1.222e-03 / + CHEB/ 2.173e-02 2.361e-02 8.594e-03 2.571e-03 / + +! Reaction index: Chemkin #915; RMG #36388 +! PDep reaction: PDepNetwork #383 +! Flux pairs: C5H5O5(5963), OH_rad(18); C5H5O5(5963), C5H4O4(5985); +C5H5O5(5963)(+M)<=>OH_rad(18)+C5H4O4(5985)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.954e+00 2.562e-01 -6.624e-02 2.017e-03 / + CHEB/ 6.188e+00 4.600e-01 -1.116e-01 -2.033e-04 / + CHEB/ -1.182e-01 3.334e-01 -6.409e-02 -8.328e-03 / + CHEB/ -1.326e-01 1.963e-01 -1.895e-02 -1.261e-02 / + CHEB/ -8.601e-02 9.520e-02 6.087e-03 -1.061e-02 / + CHEB/ -4.776e-02 3.947e-02 1.230e-02 -5.689e-03 / + +! Reaction index: Chemkin #916; RMG #28875 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(5080); C5H5O(1326), C6H8O(5080); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.115e+01 4.823e-01 -3.606e-01 -3.681e-02 / + CHEB/ -1.669e-01 7.857e-01 1.554e-02 -4.265e-02 / + CHEB/ -1.603e-01 1.823e-01 3.652e-02 -2.142e-02 / + CHEB/ -1.807e-01 2.495e-02 3.198e-02 5.243e-03 / + CHEB/ -1.553e-01 1.173e-02 2.061e-02 1.127e-02 / + CHEB/ -9.177e-02 1.337e-02 8.859e-03 6.050e-03 / + +! Reaction index: Chemkin #917; RMG #30357 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(5080); +C6H8O(4572)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.522e+00 1.760e+00 -1.875e-01 9.055e-03 / + CHEB/ 1.351e+00 1.073e+00 -2.307e-01 -9.455e-02 / + CHEB/ -9.911e-02 4.791e-01 8.610e-02 4.306e-03 / + CHEB/ -3.317e-01 2.653e-02 7.035e-03 8.996e-03 / + CHEB/ -2.035e-01 1.196e-02 1.297e-02 -1.345e-02 / + CHEB/ -8.725e-02 1.629e-02 3.086e-02 5.617e-03 / + +! Reaction index: Chemkin #918; RMG #38030 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(5080); +C6H8O(5069)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.990e+00 1.754e+00 -9.943e-02 -2.548e-02 / + CHEB/ 3.954e+00 4.598e-01 -2.663e-01 -2.642e-03 / + CHEB/ 2.409e-01 5.726e-01 -4.804e-02 -5.300e-02 / + CHEB/ -2.126e-01 2.254e-01 8.105e-02 4.542e-03 / + CHEB/ -3.239e-01 4.908e-03 1.861e-02 1.946e-02 / + CHEB/ -1.812e-01 -1.166e-02 -1.271e-02 -6.531e-03 / + +! Reaction index: Chemkin #919; RMG #38428 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(5080); +C6H8O(4568)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.203e+00 1.759e+00 -9.736e-02 -2.341e-02 / + CHEB/ 3.708e+00 4.672e-01 -2.741e-01 -6.111e-03 / + CHEB/ 2.628e-01 5.796e-01 -4.114e-02 -5.282e-02 / + CHEB/ -2.381e-01 2.178e-01 8.159e-02 6.636e-03 / + CHEB/ -3.293e-01 1.281e-03 1.560e-02 1.868e-02 / + CHEB/ -1.735e-01 -9.705e-03 -1.246e-02 -7.835e-03 / + +! Reaction index: Chemkin #920; RMG #40289 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(3458); +C6H8O(5080)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.692e+00 8.270e-01 -1.803e-01 -1.112e-03 / + CHEB/ 3.355e+00 1.057e+00 -1.462e-01 -3.326e-02 / + CHEB/ -4.674e-01 3.963e-01 -9.797e-03 -1.891e-02 / + CHEB/ -2.459e-01 1.303e-01 8.670e-03 -1.174e-03 / + CHEB/ -1.370e-01 6.419e-02 4.958e-03 -2.984e-04 / + CHEB/ -7.589e-02 3.814e-02 7.366e-03 -1.323e-03 / + +! Reaction index: Chemkin #921; RMG #39906 +! PDep reaction: PDepNetwork #413 +! Flux pairs: C5H4O4(5985), OH_rad(18); C5H4O4(5985), C5H3O3(7177); +C5H4O4(5985)(+M)<=>OH_rad(18)+C5H3O3(7177)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.196e+00 1.842e+00 -6.934e-02 -1.430e-02 / + CHEB/ 1.839e+00 1.869e-01 7.995e-02 1.429e-02 / + CHEB/ -2.839e-01 -1.849e-02 -5.847e-03 8.670e-04 / + CHEB/ -5.087e-02 -8.738e-03 -4.089e-03 -7.363e-04 / + CHEB/ -5.228e-02 -1.647e-03 -7.150e-04 -1.195e-04 / + CHEB/ -3.583e-02 -1.509e-03 -4.447e-04 -6.517e-05 / + +! Reaction index: Chemkin #922; RMG #31303 +! PDep reaction: PDepNetwork #279 +! Flux pairs: C7H8O(1423), C7H8O(3872); +C7H8O(1423)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.087e+01 1.082e+00 -2.948e-01 5.664e-02 / + CHEB/ 2.455e+01 1.031e+00 -9.369e-02 -2.371e-02 / + CHEB/ 2.597e-02 3.801e-01 5.085e-02 -2.223e-02 / + CHEB/ -2.804e-01 1.017e-01 5.745e-02 -9.982e-03 / + CHEB/ -3.112e-01 2.674e-02 2.585e-02 -2.326e-03 / + CHEB/ -1.958e-01 1.526e-02 1.316e-03 1.285e-03 / + +! Reaction index: Chemkin #923; RMG #38954 +! PDep reaction: PDepNetwork #398 +! Flux pairs: C7H8O(1844), C7H8O(3872); +C7H8O(1844)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.347e+01 1.793e+00 -1.312e-01 8.226e-03 / + CHEB/ 1.808e+01 5.160e-01 4.604e-02 1.656e-02 / + CHEB/ -8.101e-01 1.133e-01 -2.548e-02 7.571e-03 / + CHEB/ -2.507e-01 6.401e-02 -1.167e-02 -1.681e-03 / + CHEB/ -1.245e-01 4.091e-02 1.546e-03 -4.040e-03 / + CHEB/ -8.516e-02 2.085e-02 4.998e-03 -2.868e-03 / + +! Reaction index: Chemkin #924; RMG #26003 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(4569); C5H5O(1326), C6H8O(4569); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.217e+01 -9.049e-01 -2.612e-01 1.905e-02 / + CHEB/ -1.991e-01 1.148e+00 -9.616e-02 -5.904e-02 / + CHEB/ -3.939e-01 4.405e-01 1.683e-02 -1.691e-02 / + CHEB/ -2.937e-01 1.251e-01 1.828e-02 4.975e-03 / + CHEB/ -1.455e-01 2.067e-02 1.094e-02 3.685e-03 / + CHEB/ -5.083e-02 -4.758e-03 8.718e-03 1.428e-04 / + +! Reaction index: Chemkin #925; RMG #30360 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(4569); +C6H8O(4572)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.708e+00 8.720e-01 -3.968e-02 2.315e-02 / + CHEB/ 1.985e+00 8.781e-01 -2.917e-01 -5.798e-02 / + CHEB/ -3.351e-01 7.187e-01 5.581e-02 -9.733e-03 / + CHEB/ -4.931e-01 1.268e-01 2.645e-02 -2.294e-03 / + CHEB/ -2.206e-01 1.725e-02 1.442e-02 -3.369e-03 / + CHEB/ -6.849e-02 8.717e-03 1.108e-02 9.104e-03 / + +! Reaction index: Chemkin #926; RMG #38097 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(4569); +C6H8O(5069)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.806e+00 1.058e+00 4.320e-02 -1.634e-02 / + CHEB/ 4.866e+00 7.033e-02 -2.903e-01 3.077e-02 / + CHEB/ 2.216e-01 7.239e-01 -6.456e-02 -6.233e-02 / + CHEB/ -3.480e-01 2.738e-01 9.748e-02 3.514e-03 / + CHEB/ -3.332e-01 -2.521e-02 1.429e-02 1.726e-02 / + CHEB/ -1.404e-01 -2.330e-02 -1.715e-02 -9.325e-03 / + +! Reaction index: Chemkin #927; RMG #38501 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(4569); +C6H8O(4568)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.030e+00 1.054e+00 4.520e-02 -1.415e-02 / + CHEB/ 4.617e+00 8.490e-02 -2.983e-01 2.730e-02 / + CHEB/ 2.347e-01 7.329e-01 -5.724e-02 -6.206e-02 / + CHEB/ -3.743e-01 2.659e-01 9.673e-02 5.531e-03 / + CHEB/ -3.371e-01 -2.691e-02 1.151e-02 1.592e-02 / + CHEB/ -1.330e-01 -2.042e-02 -1.602e-02 -9.925e-03 / + +! Reaction index: Chemkin #928; RMG #38729 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), C6H8O(4569); +C6H8O(3458)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.930e+00 3.475e-01 -6.857e-02 -3.592e-04 / + CHEB/ 1.362e+01 6.060e-01 -1.055e-01 -3.397e-03 / + CHEB/ -4.132e-01 3.889e-01 -4.633e-02 -1.033e-02 / + CHEB/ -2.918e-01 1.802e-01 2.625e-03 -9.563e-03 / + CHEB/ -1.288e-01 5.126e-02 1.772e-02 -4.007e-03 / + CHEB/ -4.346e-02 4.211e-03 1.192e-02 1.027e-03 / + +! Reaction index: Chemkin #929; RMG #40282 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(4569); +C6H8O(5080)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.365e+00 -1.409e-01 -2.186e-01 9.147e-03 / + CHEB/ 6.232e+00 1.288e+00 -2.096e-01 -9.311e-02 / + CHEB/ -9.268e-02 5.464e-01 6.962e-02 1.519e-02 / + CHEB/ -4.157e-01 9.237e-02 -6.722e-03 2.440e-03 / + CHEB/ -2.686e-01 5.750e-02 1.710e-02 -9.986e-03 / + CHEB/ -1.273e-01 3.209e-02 2.661e-02 7.356e-03 / + +! Reaction index: Chemkin #930; RMG #40616 +! PDep reaction: PDepNetwork #417 +! Flux pairs: O2(16), C5H3O5(7308); C5H3O3(7177), C5H3O5(7308); +O2(16)+C5H3O3(7177)(+M)<=>C5H3O5(7308)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.088e+01 1.338e+00 -1.423e-01 -5.921e-03 / + CHEB/ -1.478e+00 7.035e-01 1.127e-01 -1.281e-02 / + CHEB/ -2.593e-01 -1.876e-02 3.028e-02 1.299e-02 / + CHEB/ 6.987e-03 -2.945e-02 -8.757e-03 9.779e-04 / + CHEB/ -1.476e-02 2.762e-03 7.157e-04 -5.549e-04 / + CHEB/ -3.044e-02 -1.390e-03 1.635e-03 1.167e-03 / + +! Reaction index: Chemkin #931; RMG #41442 +! PDep reaction: PDepNetwork #425 +! Flux pairs: C5H3O3(7265), C5H3O3(7177); +C5H3O3(7265)(+M)<=>C5H3O3(7177)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.877e+00 2.354e+00 -9.997e-02 1.113e-02 / + CHEB/ 1.119e+01 5.657e-01 -1.239e-01 2.542e-03 / + CHEB/ -1.875e-01 3.069e-01 -3.099e-02 -1.579e-02 / + CHEB/ -2.218e-01 1.062e-01 2.053e-02 -1.345e-02 / + CHEB/ -1.234e-01 7.304e-03 2.584e-02 -3.385e-03 / + CHEB/ -3.348e-02 -1.729e-02 1.279e-02 2.981e-03 / + +! Reaction index: Chemkin #932; RMG #40557 +! PDep reaction: PDepNetwork #415 +! Flux pairs: C5H3O3(7177), CO(108); C5H3O3(7177), C4H3O2(7266); +C5H3O3(7177)(+M)<=>CO(108)+C4H3O2(7266)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.304e+00 3.316e-01 -1.078e-01 -4.251e-03 / + CHEB/ 7.880e+00 5.832e-01 -1.115e-01 1.168e-03 / + CHEB/ -2.967e-01 2.945e-01 -4.312e-02 -1.782e-02 / + CHEB/ -1.083e-01 9.866e-02 8.650e-03 -1.058e-02 / + CHEB/ -2.631e-02 5.654e-03 1.561e-02 -1.696e-03 / + CHEB/ 1.052e-03 -1.399e-02 6.767e-03 2.129e-03 / + +! Reaction index: Chemkin #933; RMG #41441 +! PDep reaction: PDepNetwork #425 +! Flux pairs: C5H3O3(7265), CO(108); C5H3O3(7265), C4H3O2(7266); +C5H3O3(7265)(+M)<=>CO(108)+C4H3O2(7266)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.712e+00 1.642e+00 -1.093e-01 -2.024e-02 / + CHEB/ 1.219e+00 4.176e-01 1.084e-01 1.141e-02 / + CHEB/ -2.143e-01 -4.700e-02 4.308e-03 7.779e-03 / + CHEB/ -9.628e-02 -1.159e-02 -3.084e-03 4.083e-04 / + CHEB/ -5.669e-02 -2.464e-03 -5.553e-04 2.698e-04 / + CHEB/ -1.713e-02 -2.586e-03 -1.480e-03 -3.906e-04 / + +! Reaction index: Chemkin #934; RMG #41627 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(4207); +2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(4207)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.730e+00 4.731e-01 -4.840e-01 -2.313e-02 / + CHEB/ 1.419e+01 7.197e-01 1.789e-01 -3.141e-02 / + CHEB/ -2.029e-01 3.872e-01 8.508e-02 -1.096e-02 / + CHEB/ -1.999e-01 2.032e-01 4.888e-02 -5.082e-03 / + CHEB/ -1.153e-01 2.434e-02 2.434e-02 5.184e-03 / + CHEB/ -4.995e-02 -3.828e-02 6.281e-03 6.174e-03 / + +! Reaction index: Chemkin #935; RMG #9892 +! PDep reaction: PDepNetwork #90 +! Flux pairs: C6H7O(1325), C6H7O(1777); +C6H7O(1325)(+M)<=>C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.903e-01 3.010e-01 -2.270e-02 -2.644e-02 / + CHEB/ 8.275e+00 8.529e-01 -2.232e-01 2.976e-02 / + CHEB/ -3.372e-01 4.224e-01 -3.472e-02 -2.253e-02 / + CHEB/ -2.481e-01 2.548e-01 -7.274e-03 -1.589e-02 / + CHEB/ -1.355e-01 1.113e-01 1.106e-02 -6.224e-03 / + CHEB/ -6.704e-02 4.147e-02 1.066e-02 -9.385e-04 / + +! Reaction index: Chemkin #936; RMG #10059 +! PDep reaction: PDepNetwork #92 +! Flux pairs: C6H7O(1785), C6H7O(1777); +C6H7O(1785)(+M)<=>C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.184e-01 2.755e-01 -1.664e-02 -2.698e-02 / + CHEB/ 9.310e+00 8.421e-01 -2.301e-01 3.340e-02 / + CHEB/ -2.159e-01 4.129e-01 -3.841e-02 -2.003e-02 / + CHEB/ -1.973e-01 2.573e-01 -1.132e-02 -1.553e-02 / + CHEB/ -1.661e-01 1.142e-01 9.375e-03 -6.417e-03 / + CHEB/ -1.119e-01 4.325e-02 1.074e-02 -1.458e-03 / + +! Reaction index: Chemkin #937; RMG #41973 +! PDep reaction: PDepNetwork #427 +! Flux pairs: C6H7O(1777), C6H7O(1786); +C6H7O(1777)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.586e+00 2.268e-01 -7.230e-02 5.962e-03 / + CHEB/ 6.972e+00 4.057e-01 -1.237e-01 6.834e-03 / + CHEB/ -4.579e-02 2.912e-01 -7.576e-02 -3.354e-03 / + CHEB/ -7.510e-02 1.690e-01 -2.985e-02 -9.883e-03 / + CHEB/ -4.577e-02 8.184e-02 -3.765e-03 -9.449e-03 / + CHEB/ -2.279e-02 3.682e-02 3.603e-03 -5.210e-03 / + +! Reaction index: Chemkin #938; RMG #17116 +! PDep reaction: PDepNetwork #189 +! Flux pairs: C6H7O(1912), C6H7O(1777); +C6H7O(1912)(+M)<=>C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.069e+00 4.420e-01 -1.256e-01 6.603e-03 / + CHEB/ 2.413e+00 7.496e-01 -1.902e-01 1.537e-03 / + CHEB/ 1.668e-01 4.532e-01 -7.979e-02 -1.788e-02 / + CHEB/ -2.467e-01 1.975e-01 -3.282e-03 -1.996e-02 / + CHEB/ -1.481e-01 6.609e-02 1.584e-02 -9.227e-03 / + CHEB/ -3.168e-02 2.658e-02 7.598e-03 -2.032e-04 / + +! Reaction index: Chemkin #939; RMG #18221 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+2BF_radical_2(6)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #940; RMG #18227 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+2BF_radical_1(4)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #941; RMG #18233 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+2BF_radical_3(8)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #942; RMG #18239 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+2BF_radical_0(2)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #943; RMG #18245 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+C8H11O(10)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #944; RMG #18251 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+C8H11O(12)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #945; RMG #18257 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+C8H11O(14)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #946; RMG #30738 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1777), C6H6O(1445); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C6H7O(1777)<=>hydroperoxyl(17)+C6H6O(1445) 3.778032e+10 0.509 0.000 + +! Reaction index: Chemkin #947; RMG #35968 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1777), C6H6O(1445); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C6H7O(1777)<=>H2O2(28)+C6H6O(1445) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #948; RMG #41640 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1777); +2BF_radical_0(2)(+M)<=>C2H4(103)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.655e-01 -4.879e-01 -3.332e-01 2.211e-02 / + CHEB/ 8.607e+00 1.363e+00 -4.166e-02 -6.201e-02 / + CHEB/ -3.187e-01 4.881e-01 7.742e-02 -1.867e-02 / + CHEB/ -2.135e-01 1.977e-01 4.394e-02 -2.326e-03 / + CHEB/ -1.233e-01 3.941e-02 2.724e-02 -7.612e-04 / + CHEB/ -6.284e-02 -2.429e-02 1.267e-02 1.127e-03 / + +! Reaction index: Chemkin #949; RMG #41949 +! PDep reaction: PDepNetwork #427 +! Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(1445); +C6H7O(1777)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.876e+00 1.311e-01 -1.174e-02 -1.110e-02 / + CHEB/ 1.319e+01 4.366e-01 -1.407e-01 3.147e-02 / + CHEB/ -7.636e-02 2.510e-01 -4.930e-02 -3.694e-03 / + CHEB/ -1.061e-01 1.379e-01 -1.323e-02 -8.832e-03 / + CHEB/ -6.912e-02 6.597e-02 1.628e-03 -6.859e-03 / + CHEB/ -3.967e-02 3.010e-02 4.418e-03 -4.017e-03 / + +! Reaction index: Chemkin #950; RMG #42649 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +hydroperoxyl(17)+C8H13O2(2841)<=>H2O2(28)+C8H12O2(3210) 1.210000e+13 0.000 0.866 + +! Reaction index: Chemkin #951; RMG #40617 +! PDep reaction: PDepNetwork #417 +! Flux pairs: C5H3O3(7177), C4H3O4(7310); O2(16), CO(108); +O2(16)+C5H3O3(7177)(+M)<=>CO(108)+C4H3O4(7310)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.413e+01 -1.115e-03 -7.773e-04 -4.382e-04 / + CHEB/ 1.969e+01 -1.508e-04 -1.049e-04 -5.894e-05 / + CHEB/ 1.648e-01 -8.441e-04 -5.882e-04 -3.313e-04 / + CHEB/ 5.703e-02 -2.117e-04 -1.475e-04 -8.303e-05 / + CHEB/ 6.289e-03 -2.734e-05 -1.895e-05 -1.056e-05 / + CHEB/ -5.391e-04 7.082e-05 4.938e-05 2.784e-05 / + +! Reaction index: Chemkin #952; RMG #41363 +! PDep reaction: PDepNetwork #424 +! Flux pairs: C5H3O5(7308), CO(108); C5H3O5(7308), C4H3O4(7310); +C5H3O5(7308)(+M)<=>CO(108)+C4H3O4(7310)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.298e+01 1.999e+00 -7.884e-04 -4.444e-04 / + CHEB/ 2.540e+01 -1.709e-04 -1.189e-04 -6.681e-05 / + CHEB/ 2.202e-01 -8.569e-04 -5.972e-04 -3.363e-04 / + CHEB/ 5.584e-02 -2.160e-04 -1.505e-04 -8.471e-05 / + CHEB/ -7.135e-02 -2.580e-05 -1.787e-05 -9.948e-06 / + CHEB/ -6.677e-02 7.464e-05 5.204e-05 2.934e-05 / + +! Reaction index: Chemkin #953; RMG #42156 +! PDep reaction: PDepNetwork #429 +! Flux pairs: O2(16), C4H3O4(7310); C4H3O2(7266), C4H3O4(7310); +O2(16)+C4H3O2(7266)(+M)<=>C4H3O4(7310)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.089e+01 1.393e+00 -1.613e-01 -8.175e-03 / + CHEB/ -1.379e+00 6.293e-01 1.312e-01 -1.152e-02 / + CHEB/ -2.857e-01 -6.153e-04 3.216e-02 1.345e-02 / + CHEB/ 5.038e-03 -3.285e-02 -9.170e-03 1.433e-03 / + CHEB/ 8.569e-03 -1.839e-03 -3.060e-03 -8.777e-04 / + CHEB/ -1.769e-02 2.130e-03 1.213e-03 4.977e-04 / + +! Reaction index: Chemkin #954; RMG #43287 +! PDep reaction: PDepNetwork #229 +! Flux pairs: C5H5O(1326), C5H5O(1347); R1_44(40), R1_44(40); +R1_44(40)+C5H5O(1326)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.713e+00 -2.801e-01 -1.276e-01 -2.668e-02 / + CHEB/ 1.323e+01 1.647e-01 6.806e-02 7.180e-03 / + CHEB/ 3.724e-01 7.672e-02 2.180e-02 -5.565e-03 / + CHEB/ 4.857e-03 -3.075e-02 -1.108e-02 5.307e-04 / + CHEB/ -4.286e-02 -5.195e-03 2.546e-03 3.540e-03 / + CHEB/ -2.175e-02 -1.211e-03 8.535e-04 6.895e-04 / + +! Reaction index: Chemkin #955; RMG #43481 +! PDep reaction: PDepNetwork #228 +! Flux pairs: C5H5O(1326), C6H7O(1786); R1_44(40), H_rad(19); +R1_44(40)+C5H5O(1326)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.172e+00 -1.349e+00 -2.007e-01 -1.135e-02 / + CHEB/ 5.432e+00 8.546e-01 -2.073e-02 -3.210e-02 / + CHEB/ 3.612e-01 2.863e-01 4.376e-02 -7.282e-03 / + CHEB/ -7.078e-02 3.056e-02 4.688e-02 -5.677e-04 / + CHEB/ -2.752e-02 -1.948e-02 2.228e-02 8.907e-04 / + CHEB/ 2.280e-02 -3.886e-03 1.405e-04 1.800e-03 / + +! Reaction index: Chemkin #956; RMG #43482 +! PDep reaction: PDepNetwork #228 +! Flux pairs: C5H5O(1326), C6H7O(1325); R1_44(40), H_rad(19); +R1_44(40)+C5H5O(1326)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.482e+00 -6.578e-01 -2.300e-01 -2.514e-02 / + CHEB/ 1.044e+01 4.049e-01 9.359e-02 -2.464e-02 / + CHEB/ 2.988e-01 1.340e-01 3.162e-02 -9.341e-04 / + CHEB/ 3.702e-02 -6.737e-03 9.845e-03 1.445e-03 / + CHEB/ 1.460e-02 -3.107e-02 2.683e-03 5.387e-03 / + CHEB/ 6.621e-03 -7.794e-04 -1.534e-03 2.880e-03 / + +! Reaction index: Chemkin #957; RMG #27564 +! PDep reaction: PDepNetwork #279 +! Flux pairs: C7H8O(1423), C7H8O(4796); +C7H8O(1423)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.294e+00 -2.918e-02 -2.229e-01 -4.529e-02 / + CHEB/ 1.284e+01 6.608e-01 -5.694e-03 3.561e-02 / + CHEB/ -1.457e-01 2.691e-01 -7.228e-02 6.443e-03 / + CHEB/ -1.938e-01 1.739e-01 -1.395e-02 -8.044e-03 / + CHEB/ -1.261e-01 9.201e-02 1.922e-02 -4.396e-03 / + CHEB/ -7.624e-02 3.346e-02 1.634e-02 -1.348e-03 / + +! Reaction index: Chemkin #958; RMG #27653 +! PDep reaction: PDepNetwork #291 +! Flux pairs: C7H8O(4707), C7H8O(4796); +C7H8O(4707)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.448e+00 1.122e+00 4.410e-02 -6.496e-02 / + CHEB/ 1.119e+01 1.125e-01 4.156e-02 1.064e-01 / + CHEB/ -2.089e-01 2.647e-01 -1.062e-01 1.453e-02 / + CHEB/ -2.989e-01 2.231e-01 -5.734e-03 -2.532e-02 / + CHEB/ -2.048e-01 8.826e-02 3.856e-02 -1.019e-02 / + CHEB/ -9.831e-02 1.535e-02 2.256e-02 8.674e-04 / + +! Reaction index: Chemkin #959; RMG #27970 +! PDep reaction: PDepNetwork #292 +! Flux pairs: C7H8O(4800), C7H8O(4796); +C7H8O(4800)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.262e+00 1.482e+00 4.154e-02 -3.290e-02 / + CHEB/ 1.831e+00 5.426e-01 -1.315e-01 7.979e-02 / + CHEB/ -3.490e-01 5.708e-01 -6.463e-02 -1.638e-02 / + CHEB/ -3.732e-01 2.001e-01 4.507e-02 -4.197e-02 / + CHEB/ -1.305e-01 5.265e-02 5.663e-02 7.494e-05 / + CHEB/ -6.291e-02 6.302e-03 1.204e-02 5.974e-03 / + +! Reaction index: Chemkin #960; RMG #28379 +! PDep reaction: PDepNetwork #293 +! Flux pairs: C7H8O(4797), C7H8O(4796); +C7H8O(4797)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.809e+00 1.514e+00 7.099e-02 -2.177e-02 / + CHEB/ 3.267e+00 1.212e-01 -1.111e-01 6.006e-02 / + CHEB/ 4.252e-02 5.883e-01 -9.059e-02 9.222e-03 / + CHEB/ -4.351e-01 2.317e-01 3.474e-02 -3.695e-02 / + CHEB/ -1.861e-01 3.040e-02 4.516e-02 -8.265e-03 / + CHEB/ -3.269e-02 1.423e-02 1.946e-02 7.979e-03 / + +! Reaction index: Chemkin #961; RMG #58562 +! PDep reaction: PDepNetwork #468 +! Flux pairs: C7H8O(4796), C7H8O(1844); +C7H8O(4796)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.707e+01 -3.411e-01 -5.437e-01 3.123e-02 / + CHEB/ 2.278e+01 1.538e+00 5.359e-02 -3.925e-02 / + CHEB/ -1.095e+00 2.619e-01 1.130e-01 -5.754e-03 / + CHEB/ -4.633e-01 -4.220e-02 3.674e-02 9.568e-03 / + CHEB/ -9.963e-02 -5.294e-03 -7.382e-03 -9.701e-04 / + CHEB/ -1.070e-02 4.319e-02 -7.024e-03 -3.425e-03 / + +! Reaction index: Chemkin #962; RMG #7113 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_1(4)<=>hydroperoxyl(17)+C8H10O(1397) 4.000000e+10 -0.000 0.250 + +! Reaction index: Chemkin #963; RMG #7121 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_2(6)<=>hydroperoxyl(17)+C8H10O(1397) 4.119040e+14 -1.084 4.489 + +! Reaction index: Chemkin #964; RMG #7481 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1397); +2BF_radical_1(4)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.990e+00 1.095e+00 -2.601e-01 3.728e-03 / + CHEB/ 1.091e+01 6.174e-01 7.177e-02 -6.203e-02 / + CHEB/ -1.634e-01 1.087e-01 7.889e-02 8.111e-03 / + CHEB/ -1.404e-01 5.791e-02 2.899e-02 9.976e-03 / + CHEB/ -1.031e-01 4.172e-02 1.467e-02 2.634e-03 / + CHEB/ -4.570e-02 5.366e-03 7.709e-03 3.622e-03 / + +! Reaction index: Chemkin #965; RMG #7513 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1397); +2BF_radical_2(6)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.938e+00 7.681e-01 1.086e-01 -8.045e-04 / + CHEB/ 1.088e+01 2.381e-01 -1.722e-01 3.850e-02 / + CHEB/ -1.908e-01 2.582e-01 -1.039e-01 -7.516e-04 / + CHEB/ -2.024e-01 1.694e-01 -3.482e-02 -9.131e-03 / + CHEB/ -1.129e-01 9.968e-02 -7.990e-04 -2.089e-02 / + CHEB/ -3.948e-02 3.889e-02 1.390e-02 -1.733e-02 / + +! Reaction index: Chemkin #966; RMG #7946 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1397); +2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.762e+00 -3.073e-01 -1.983e-01 -2.332e-03 / + CHEB/ 1.340e+01 1.111e+00 -4.195e-02 2.220e-03 / + CHEB/ 1.880e-01 4.173e-01 -4.056e-02 -5.163e-03 / + CHEB/ -1.805e-01 2.338e-01 5.688e-04 -2.001e-02 / + CHEB/ -1.223e-01 1.067e-01 3.359e-02 -1.831e-02 / + CHEB/ -5.821e-02 1.123e-02 3.139e-02 -4.438e-03 / + +! Reaction index: Chemkin #967; RMG #8365 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1397); +2BF_radical_3(8)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.125e+01 -8.032e-01 1.298e-02 6.612e-03 / + CHEB/ 1.725e+01 9.349e-01 -3.094e-01 2.118e-02 / + CHEB/ 1.371e-01 5.994e-01 -1.231e-01 -3.252e-02 / + CHEB/ -5.844e-02 2.373e-01 5.934e-03 -2.560e-02 / + CHEB/ -7.464e-02 7.642e-02 3.156e-02 -1.664e-02 / + CHEB/ -6.623e-02 2.796e-02 1.889e-02 -6.363e-03 / + +! Reaction index: Chemkin #968; RMG #8513 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1397); +C8H11O(10)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.083e+00 4.910e-01 -6.325e-02 -3.411e-02 / + CHEB/ 6.940e+00 5.367e-01 -9.403e-02 5.600e-02 / + CHEB/ 2.252e-01 3.473e-01 -6.655e-02 -8.436e-03 / + CHEB/ -8.390e-02 1.627e-01 -7.722e-03 -1.622e-02 / + CHEB/ -6.779e-02 6.323e-02 1.421e-02 -2.213e-02 / + CHEB/ -5.002e-02 1.832e-02 2.314e-02 -1.361e-02 / + +! Reaction index: Chemkin #969; RMG #8653 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1397); +C8H11O(12)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.874e+00 -1.188e-01 -2.161e-01 -4.279e-02 / + CHEB/ 7.483e+00 1.191e+00 -8.870e-03 2.265e-02 / + CHEB/ 5.143e-01 2.315e-01 -2.031e-02 1.695e-02 / + CHEB/ -2.243e-02 1.581e-01 -1.864e-02 -8.343e-03 / + CHEB/ -1.656e-01 1.062e-01 2.437e-02 -2.298e-02 / + CHEB/ -1.133e-01 2.955e-02 3.279e-02 -1.053e-02 / + +! Reaction index: Chemkin #970; RMG #8791 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1397); +C8H11O(14)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.134e+00 -6.921e-01 2.667e-02 1.608e-02 / + CHEB/ 6.920e+00 1.071e+00 -2.470e-01 1.723e-02 / + CHEB/ 7.110e-02 6.461e-01 -6.860e-02 -2.985e-02 / + CHEB/ -2.186e-01 2.885e-01 8.835e-03 -1.612e-02 / + CHEB/ -1.816e-01 1.135e-01 1.998e-02 -9.378e-03 / + CHEB/ -9.722e-02 2.152e-02 1.890e-02 -6.160e-03 / + +! Reaction index: Chemkin #971; RMG #8961 +! PDep reaction: PDepNetwork #42 +! Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); +O2(16)+2BF_radical_1(4)(+M)<=>hydroperoxyl(17)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.155e+00 -1.547e+00 -1.073e-01 -1.741e-03 / + CHEB/ 2.381e+00 7.236e-01 -1.468e-01 -1.455e-02 / + CHEB/ 1.105e-01 3.537e-01 -2.449e-02 -2.624e-02 / + CHEB/ -1.595e-01 8.256e-02 3.933e-02 -1.854e-02 / + CHEB/ -1.436e-02 -3.675e-03 3.351e-02 -3.303e-03 / + CHEB/ 4.735e-02 5.203e-03 1.027e-02 3.286e-03 / + +! Reaction index: Chemkin #972; RMG #8971 +! PDep reaction: PDepNetwork #43 +! Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); +O2(16)+2BF_radical_2(6)(+M)<=>hydroperoxyl(17)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.988e+00 -1.394e+00 -8.815e-02 -4.754e-03 / + CHEB/ 2.115e+00 9.344e-01 -9.677e-02 -1.848e-02 / + CHEB/ -4.394e-02 3.941e-01 2.989e-02 -2.099e-02 / + CHEB/ -2.018e-01 3.265e-02 6.815e-02 -3.847e-03 / + CHEB/ -1.677e-02 -5.092e-02 3.334e-02 1.032e-02 / + CHEB/ 4.602e-02 -1.475e-02 1.025e-03 8.821e-03 / + +! Reaction index: Chemkin #973; RMG #49686 +! PDep reaction: PDepNetwork #512 +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1397), 2BF_peroxyl_1(5); +hydroperoxyl(17)+C8H10O(1397)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.414e+00 2.895e-01 -7.368e-02 -2.234e-04 / + CHEB/ 2.936e+00 5.136e-01 -1.229e-01 -4.226e-03 / + CHEB/ -1.857e-02 3.560e-01 -6.701e-02 -1.138e-02 / + CHEB/ -1.060e-01 1.889e-01 -1.447e-02 -1.450e-02 / + CHEB/ -6.493e-02 7.431e-02 1.240e-02 -1.121e-02 / + CHEB/ -3.065e-02 2.185e-02 1.567e-02 -5.228e-03 / + +! Reaction index: Chemkin #974; RMG #49676 +! PDep reaction: PDepNetwork #511 +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1397), 2BF_peroxyl_2(7); +hydroperoxyl(17)+C8H10O(1397)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.475e+00 4.014e-01 -6.049e-02 -4.743e-03 / + CHEB/ 2.786e+00 7.016e-01 -9.348e-02 -1.144e-02 / + CHEB/ -2.399e-01 4.616e-01 -3.336e-02 -1.371e-02 / + CHEB/ -2.109e-01 2.154e-01 1.613e-02 -1.100e-02 / + CHEB/ -1.051e-01 5.757e-02 3.198e-02 -3.993e-03 / + CHEB/ -4.117e-02 -3.598e-03 2.318e-02 1.940e-03 / + +! Reaction index: Chemkin #975; RMG #13932 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1397); +C8H11O(1442)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.779e+00 5.009e-01 4.061e-02 2.332e-02 / + CHEB/ 1.159e+01 3.780e-01 -1.538e-01 6.756e-03 / + CHEB/ -5.682e-02 2.798e-01 -9.982e-02 -7.316e-03 / + CHEB/ -1.870e-01 1.863e-01 -3.490e-02 -1.283e-02 / + CHEB/ -1.533e-01 1.062e-01 3.574e-03 -1.803e-02 / + CHEB/ -7.316e-02 4.042e-02 1.690e-02 -1.395e-02 / + +! Reaction index: Chemkin #976; RMG #14157 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1397); +C8H11O(1433)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.795e+00 1.052e-01 -1.774e-01 -4.231e-02 / + CHEB/ 1.051e+01 5.431e-01 -8.761e-02 1.697e-02 / + CHEB/ -1.428e-01 3.878e-01 -5.247e-02 -1.095e-03 / + CHEB/ -1.339e-01 2.449e-01 -4.329e-03 -9.013e-03 / + CHEB/ -9.073e-02 1.010e-01 9.938e-03 -1.436e-02 / + CHEB/ -5.086e-02 1.896e-02 1.404e-02 -1.150e-02 / + +! Reaction index: Chemkin #977; RMG #15468 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C8H10O(1397); C3H6(177), H_rad(19); +C3H6(177)+C5H5O(1326)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.643e+00 -6.002e-01 -2.185e-01 -1.962e-02 / + CHEB/ 9.869e+00 5.925e-01 1.576e-01 -2.674e-02 / + CHEB/ 2.138e-01 -5.842e-03 5.107e-02 3.372e-02 / + CHEB/ 6.023e-02 -4.233e-03 1.158e-04 7.992e-03 / + CHEB/ 2.653e-02 1.579e-02 3.798e-03 -8.987e-04 / + CHEB/ 1.394e-03 -2.264e-03 1.239e-03 1.175e-03 / + +! Reaction index: Chemkin #978; RMG #49677 +! PDep reaction: PDepNetwork #511 +! Flux pairs: C8H10O(1397), C8H10O(1422); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C8H10O(1397)(+M)<=>hydroperoxyl(17)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.243e-01 -1.403e+00 -8.164e-02 -5.514e-03 / + CHEB/ 6.986e+00 9.366e-01 -9.345e-02 -1.736e-02 / + CHEB/ 1.296e-01 4.154e-01 2.468e-02 -1.900e-02 / + CHEB/ -1.807e-01 4.355e-02 6.711e-02 -4.105e-03 / + CHEB/ -4.512e-03 -5.679e-02 3.653e-02 9.658e-03 / + CHEB/ 5.655e-02 -2.353e-02 2.460e-03 9.272e-03 / + +! Reaction index: Chemkin #979; RMG #36184 +! PDep reaction: PDepNetwork #381 +! Flux pairs: C8H10O(1374), C8H10O(1397); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C8H10O(1374)(+M)<=>hydroperoxyl(17)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.458e+00 -1.557e+00 -9.956e-02 -3.297e-03 / + CHEB/ 6.226e+00 7.232e-01 -1.419e-01 -1.456e-02 / + CHEB/ 3.740e-01 3.790e-01 -3.116e-02 -2.411e-02 / + CHEB/ -1.245e-01 1.029e-01 3.568e-02 -1.859e-02 / + CHEB/ -9.252e-04 -2.676e-03 3.687e-02 -4.679e-03 / + CHEB/ 5.779e-02 -2.670e-03 1.420e-02 3.150e-03 / + +! Reaction index: Chemkin #980; RMG #36863 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(1397); +C8H10O(1374)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.613e+01 1.787e+00 -4.836e-01 3.137e-02 / + CHEB/ 2.461e+01 8.720e-01 6.510e-02 -8.009e-02 / + CHEB/ -5.765e-01 2.563e-01 6.607e-02 -4.046e-03 / + CHEB/ -3.536e-01 1.214e-01 1.772e-02 4.701e-03 / + CHEB/ -2.553e-01 9.852e-02 4.508e-03 -3.359e-03 / + CHEB/ -1.651e-01 5.035e-02 8.559e-03 -2.521e-03 / + +! Reaction index: Chemkin #981; RMG #44907 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(8037); +C8H10O(1374)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.770e+01 1.632e+00 -5.479e-01 8.542e-03 / + CHEB/ 2.480e+01 8.271e-01 7.783e-02 -6.087e-02 / + CHEB/ -6.652e-01 1.997e-01 5.034e-02 -5.252e-03 / + CHEB/ -4.933e-01 1.178e-01 2.112e-02 7.393e-03 / + CHEB/ -3.046e-01 1.086e-01 8.641e-03 -1.534e-03 / + CHEB/ -1.546e-01 5.771e-02 8.115e-03 -3.349e-03 / + +! Reaction index: Chemkin #982; RMG #45169 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C8H10O(8037), C8H10O(1397); +C8H10O(8037)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.016e+00 8.600e-01 -1.680e-01 5.989e-04 / + CHEB/ 2.729e+00 1.000e+00 -7.499e-02 -4.409e-02 / + CHEB/ -3.888e-01 3.007e-01 5.721e-02 -1.597e-02 / + CHEB/ -2.021e-01 8.882e-02 3.006e-02 9.107e-03 / + CHEB/ -1.390e-01 6.185e-02 2.258e-03 7.037e-03 / + CHEB/ -9.211e-02 4.070e-02 -2.710e-03 2.293e-03 / + +! Reaction index: Chemkin #983; RMG #45932 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 4.0 +2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(1397)+2BF(1) 4.210600e+14 -0.550 0.000 + +! Reaction index: Chemkin #984; RMG #45933 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+2BF_radical_2(6)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #985; RMG #45938 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_1(4)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #986; RMG #45943 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.163 + +! Reaction index: Chemkin #987; RMG #45944 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+2BF_radical_3(8)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.107 + +! Reaction index: Chemkin #988; RMG #45949 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(1397)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #989; RMG #45950 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(1397)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #990; RMG #45955 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O(10)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #991; RMG #45956 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(10)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #992; RMG #45961 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O(12)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #993; RMG #45962 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(12)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #994; RMG #45967 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O(14)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #995; RMG #45968 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(14)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #996; RMG #26002 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.320e+01 3.438e-01 -6.436e-02 2.052e-03 / + CHEB/ -9.530e-01 5.732e-01 -9.185e-02 -2.543e-03 / + CHEB/ -4.647e-01 3.328e-01 -2.564e-02 -9.493e-03 / + CHEB/ -2.204e-01 1.270e-01 1.367e-02 -7.092e-03 / + CHEB/ -9.047e-02 2.404e-02 1.732e-02 -7.320e-04 / + CHEB/ -3.685e-02 -1.865e-03 7.121e-03 2.298e-03 / +DUPLICATE + +! Reaction index: Chemkin #997; RMG #38314 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(3457); +C6H8O(4572)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.604e+00 7.423e-01 -1.207e-01 1.188e-02 / + CHEB/ 3.474e+00 1.074e+00 -1.229e-01 -1.461e-02 / + CHEB/ -6.522e-01 4.742e-01 3.004e-02 -1.704e-02 / + CHEB/ -5.430e-01 1.038e-01 5.015e-02 -2.028e-03 / + CHEB/ -2.841e-01 -4.979e-03 2.028e-02 6.128e-03 / + CHEB/ -1.113e-01 -7.376e-03 -3.805e-04 2.760e-03 / + +! Reaction index: Chemkin #998; RMG #38373 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(3457); +C6H8O(5069)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.041e+00 5.488e-01 -9.208e-02 1.455e-02 / + CHEB/ 7.542e+00 8.151e-01 -1.220e-01 -7.031e-03 / + CHEB/ -2.694e-01 4.144e-01 5.589e-03 -1.131e-02 / + CHEB/ -4.414e-01 1.149e-01 3.990e-02 -5.056e-03 / + CHEB/ -3.421e-01 1.383e-03 2.563e-02 3.308e-03 / + CHEB/ -1.689e-01 -1.193e-02 6.107e-03 3.761e-03 / + +! Reaction index: Chemkin #999; RMG #38432 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(3457); +C6H8O(4568)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.846e-01 5.629e-01 -8.652e-02 1.784e-02 / + CHEB/ 7.247e+00 8.076e-01 -1.316e-01 -1.202e-02 / + CHEB/ -2.526e-01 4.206e-01 9.284e-03 -9.951e-03 / + CHEB/ -4.626e-01 1.146e-01 4.047e-02 -4.815e-03 / + CHEB/ -3.469e-01 5.169e-04 2.519e-02 3.192e-03 / + CHEB/ -1.633e-01 -1.193e-02 5.903e-03 3.733e-03 / + +! Reaction index: Chemkin #1000; RMG #46221 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(3458); +C6H8O(3457)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.863e+00 4.134e-01 -9.717e-02 5.949e-03 / + CHEB/ 1.297e+01 6.644e-01 -1.297e-01 -4.951e-03 / + CHEB/ -4.255e-01 3.726e-01 -3.695e-02 -1.686e-02 / + CHEB/ -2.587e-01 1.462e-01 1.102e-02 -1.185e-02 / + CHEB/ -1.107e-01 3.679e-02 1.639e-02 -2.503e-03 / + CHEB/ -3.848e-02 5.913e-03 7.198e-03 1.861e-03 / + +! Reaction index: Chemkin #1001; RMG #40362 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(3457); +C6H8O(5080)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.895e+00 -2.919e-02 -3.349e-01 -2.599e-02 / + CHEB/ 8.024e+00 1.142e+00 -2.596e-02 -1.952e-02 / + CHEB/ -3.560e-01 3.449e-01 -3.291e-03 2.251e-03 / + CHEB/ -4.613e-01 7.823e-02 2.515e-02 -4.155e-03 / + CHEB/ -3.260e-01 2.312e-02 3.113e-02 1.917e-03 / + CHEB/ -1.655e-01 1.360e-02 1.585e-02 4.202e-03 / + +! Reaction index: Chemkin #1002; RMG #46342 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(4569); +C6H8O(3457)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.682e+00 -1.077e+00 -1.125e-01 2.630e-02 / + CHEB/ 1.471e+01 1.330e+00 -1.294e-01 -7.902e-03 / + CHEB/ -3.189e-01 5.437e-01 -2.940e-02 -4.624e-02 / + CHEB/ -4.634e-01 8.073e-02 -1.889e-02 -3.750e-02 / + CHEB/ -2.359e-01 -6.217e-03 2.723e-04 -4.281e-03 / + CHEB/ -5.917e-02 3.746e-02 2.892e-02 1.703e-02 / + +! Reaction index: Chemkin #1003; RMG #43485 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.322e+01 3.467e-01 -6.681e-02 7.589e-04 / + CHEB/ -9.232e-01 5.789e-01 -9.654e-02 -4.970e-03 / + CHEB/ -4.384e-01 3.378e-01 -2.959e-02 -1.156e-02 / + CHEB/ -1.988e-01 1.308e-01 1.083e-02 -8.696e-03 / + CHEB/ -7.404e-02 2.653e-02 1.557e-02 -1.834e-03 / + CHEB/ -2.534e-02 -4.120e-04 6.146e-03 1.661e-03 / +DUPLICATE + +! Reaction index: Chemkin #1004; RMG #46764 +! PDep reaction: PDepNetwork #491 +! Flux pairs: C8H10O(1397), C8H10O(1422); +C8H10O(1397)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.546e+01 1.385e+00 -3.326e-01 4.684e-02 / + CHEB/ 2.296e+01 1.219e+00 -1.346e-02 -6.470e-02 / + CHEB/ -1.049e+00 3.709e-01 9.298e-02 -2.175e-02 / + CHEB/ -5.008e-01 4.868e-02 4.433e-02 2.510e-03 / + CHEB/ -2.189e-01 1.147e-02 -2.817e-03 2.596e-04 / + CHEB/ -1.029e-01 2.787e-02 -9.905e-03 -3.560e-03 / + +! Reaction index: Chemkin #1005; RMG #47741 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(1422); +C8H10O(1884)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.390e+00 2.772e+00 -1.156e-01 1.563e-02 / + CHEB/ -1.897e-01 9.782e-01 -2.699e-02 -2.586e-02 / + CHEB/ -9.023e-01 2.894e-01 7.898e-02 -1.695e-02 / + CHEB/ -3.726e-01 -3.799e-02 4.653e-02 8.839e-03 / + CHEB/ -1.115e-01 -7.081e-02 -2.544e-03 1.026e-02 / + CHEB/ -3.630e-02 -1.599e-02 -1.394e-02 6.605e-04 / + +! Reaction index: Chemkin #1006; RMG #23822 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(1884); C6H6O(1445), C8H10O(1884); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1884)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.325e+01 5.820e-01 -4.351e-01 -3.975e-02 / + CHEB/ 2.220e+01 1.380e+00 2.659e-01 -5.159e-02 / + CHEB/ 9.836e-02 6.671e-02 1.634e-01 5.875e-02 / + CHEB/ -1.321e-01 -1.201e-01 -3.240e-02 1.736e-02 / + CHEB/ -9.812e-03 7.686e-03 -2.105e-02 -1.425e-02 / + CHEB/ -1.306e-03 2.320e-02 1.031e-02 2.448e-04 / + +! Reaction index: Chemkin #1007; RMG #44918 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(1884); +C8H10O(1374)(+M)<=>C8H10O(1884)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.138e+01 2.295e+00 -4.507e-01 -1.139e-02 / + CHEB/ 2.726e+01 1.195e+00 1.574e-01 -8.012e-02 / + CHEB/ 2.231e-03 1.623e-01 8.968e-02 2.832e-02 / + CHEB/ -2.665e-01 -3.400e-03 2.068e-02 1.562e-02 / + CHEB/ -2.109e-01 3.503e-02 1.707e-02 -3.371e-03 / + CHEB/ -1.445e-01 3.068e-02 1.635e-02 -5.154e-04 / + +! Reaction index: Chemkin #1008; RMG #47740 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(1397); +C8H10O(1884)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.130e+00 2.799e+00 -2.139e-01 2.527e-02 / + CHEB/ -1.218e+00 6.505e-01 -3.246e-03 -5.505e-02 / + CHEB/ -5.564e-01 2.265e-01 5.343e-02 -1.413e-02 / + CHEB/ -3.130e-01 7.815e-02 3.315e-02 4.894e-03 / + CHEB/ -2.005e-01 4.076e-02 1.473e-02 4.693e-03 / + CHEB/ -1.219e-01 1.486e-02 9.859e-03 2.323e-03 / + +! Reaction index: Chemkin #1009; RMG #47786 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(8037); +C8H10O(1884)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.578e+00 2.644e+00 -3.002e-01 -1.059e-02 / + CHEB/ -1.048e+00 6.809e-01 3.292e-02 -3.266e-02 / + CHEB/ -6.605e-01 1.855e-01 3.776e-02 -1.558e-02 / + CHEB/ -4.660e-01 8.758e-02 3.773e-02 7.071e-03 / + CHEB/ -2.602e-01 5.798e-02 2.062e-02 6.544e-03 / + CHEB/ -1.182e-01 2.306e-02 1.012e-02 1.403e-03 / + +! Reaction index: Chemkin #1010; RMG #47639 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C8H10O(8037), C8H10O(1422); +C8H10O(8037)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.440e+01 1.346e+00 -4.389e-01 1.257e-02 / + CHEB/ 2.168e+01 1.227e+00 1.690e-02 -4.195e-02 / + CHEB/ -1.191e+00 3.313e-01 7.172e-02 -2.153e-02 / + CHEB/ -6.403e-01 5.862e-02 5.069e-02 5.451e-03 / + CHEB/ -2.672e-01 2.708e-02 7.942e-03 5.186e-03 / + CHEB/ -9.830e-02 3.251e-02 -6.755e-03 -8.604e-04 / + +! Reaction index: Chemkin #1011; RMG #47487 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(1397); C6H6O(1445), C8H10O(1397); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.899e+01 -1.311e-01 -6.215e-01 -5.715e-02 / + CHEB/ 1.969e+01 1.633e+00 2.774e-01 -5.223e-02 / + CHEB/ -7.690e-01 1.874e-01 1.578e-01 3.413e-02 / + CHEB/ -4.599e-01 -2.373e-02 2.510e-02 1.911e-02 / + CHEB/ -1.943e-01 4.943e-02 3.326e-03 -2.664e-03 / + CHEB/ -7.305e-02 4.924e-02 1.055e-02 -2.215e-03 / + +! Reaction index: Chemkin #1012; RMG #47488 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(8037); C6H6O(1445), C8H10O(8037); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.061e+01 -2.720e-01 -6.803e-01 -7.789e-02 / + CHEB/ 1.986e+01 1.619e+00 2.727e-01 -4.462e-02 / + CHEB/ -8.791e-01 1.691e-01 1.428e-01 2.717e-02 / + CHEB/ -6.326e-01 -1.606e-02 3.259e-02 2.280e-02 / + CHEB/ -2.698e-01 5.865e-02 8.196e-03 2.219e-04 / + CHEB/ -7.627e-02 5.863e-02 1.192e-02 -2.797e-03 / + +! Reaction index: Chemkin #1013; RMG #47579 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(1422); +C8H10O(1374)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.078e+01 1.255e+00 -6.162e-01 1.270e-02 / + CHEB/ 2.629e+01 1.848e+00 1.936e-01 -1.020e-01 / + CHEB/ -5.266e-01 1.461e-01 1.185e-01 2.826e-02 / + CHEB/ -3.001e-01 -5.987e-02 -1.087e-02 1.329e-02 / + CHEB/ -1.060e-01 5.557e-02 -5.780e-03 -1.110e-02 / + CHEB/ -9.027e-02 6.662e-02 1.774e-02 -5.442e-03 / + +! Reaction index: Chemkin #1014; RMG #46323 +! PDep reaction: PDepNetwork #491 +! Flux pairs: C8H10O(1397), C8H10O(8367); +C8H10O(1397)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.963e+00 -3.248e-01 -4.087e-01 -1.109e-01 / + CHEB/ 1.587e+01 9.478e-01 7.467e-02 4.011e-02 / + CHEB/ -5.448e-01 2.897e-01 -7.009e-02 8.743e-03 / + CHEB/ -3.308e-01 2.361e-01 -2.004e-05 -5.448e-03 / + CHEB/ -1.848e-01 1.465e-01 2.996e-02 2.259e-03 / + CHEB/ -1.161e-01 5.345e-02 1.283e-02 1.140e-03 / + +! Reaction index: Chemkin #1015; RMG #75523 +! PDep reaction: PDepNetwork #510 +! Flux pairs: C8H10O(8231), C8H10O(1397); +C8H10O(8231)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.135e+00 1.501e+00 -3.322e-01 -1.364e-01 / + CHEB/ 1.437e+01 6.267e-01 1.640e-01 1.525e-02 / + CHEB/ -5.973e-01 1.606e-01 -3.098e-02 1.051e-02 / + CHEB/ -4.073e-01 1.768e-01 1.053e-02 4.869e-03 / + CHEB/ -2.607e-01 1.100e-01 3.248e-02 7.004e-03 / + CHEB/ -1.402e-01 3.071e-02 1.493e-02 2.807e-03 / + +! Reaction index: Chemkin #1016; RMG #48195 +! PDep reaction: PDepNetwork #510 +! Flux pairs: C8H10O(8231), C8H10O(8367); +C8H10O(8231)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.854e+00 7.420e-01 -1.638e-01 3.770e-03 / + CHEB/ 2.906e+00 8.892e-01 -9.633e-02 -3.803e-02 / + CHEB/ -3.029e-01 2.646e-01 4.990e-02 -2.052e-02 / + CHEB/ -1.486e-01 5.885e-02 3.809e-02 6.613e-03 / + CHEB/ -1.015e-01 3.536e-02 9.170e-03 9.267e-03 / + CHEB/ -6.900e-02 2.370e-02 2.134e-04 5.437e-03 / + +! Reaction index: Chemkin #1017; RMG #48398 +! PDep reaction: PDepNetwork #228 +! Flux pairs: C5H5O(1326), C6H7O(1777); R1_44(40), H_rad(19); +R1_44(40)+C5H5O(1326)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.910e-01 -1.472e+00 -3.280e-01 -6.087e-02 / + CHEB/ 7.038e+00 8.636e-01 -7.568e-03 -8.081e-03 / + CHEB/ -1.384e-01 1.151e-01 4.488e-02 -5.531e-03 / + CHEB/ -3.566e-01 -5.988e-02 3.190e-02 7.473e-03 / + CHEB/ -2.168e-01 -3.523e-02 2.855e-03 7.830e-03 / + CHEB/ -8.737e-02 4.525e-03 -3.910e-03 1.579e-03 / + +! Reaction index: Chemkin #1018; RMG #48467 +! PDep reaction: PDepNetwork #58 +! Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.324e+00 -2.776e-02 -1.884e-02 -1.007e-02 / + CHEB/ 1.132e+01 2.377e-02 1.609e-02 8.554e-03 / + CHEB/ 3.021e-01 5.929e-03 3.980e-03 2.082e-03 / + CHEB/ 6.417e-02 -3.743e-03 -2.493e-03 -1.282e-03 / + CHEB/ 1.913e-03 -2.476e-03 -1.663e-03 -8.709e-04 / + CHEB/ -1.158e-02 -3.516e-04 -2.506e-04 -1.469e-04 / +DUPLICATE + +! Reaction index: Chemkin #1019; RMG #49400 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1397); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_1(4)<=>H2O2(28)+C8H10O(1397) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1020; RMG #49401 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1397); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_2(6)<=>H2O2(28)+C8H10O(1397) 2.059520e+14 -1.084 0.000 + +! Reaction index: Chemkin #1021; RMG #42164 +! PDep reaction: PDepNetwork #429 +! Flux pairs: O2(16), C4H3O4(7617); C4H3O2(7266), C4H3O4(7617); +O2(16)+C4H3O2(7266)(+M)<=>C4H3O4(7617)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.818e+00 -1.338e-01 -1.949e-01 -7.897e-03 / + CHEB/ -9.976e-02 9.283e-01 5.190e-02 1.220e-02 / + CHEB/ -1.080e-01 1.502e-01 -3.502e-02 4.229e-03 / + CHEB/ -3.655e-02 7.665e-02 -1.100e-02 -1.494e-02 / + CHEB/ -1.988e-02 5.236e-02 1.668e-02 -7.512e-03 / + CHEB/ -2.171e-02 2.384e-02 1.201e-02 -2.027e-05 / + +! Reaction index: Chemkin #1022; RMG #43128 +! PDep reaction: PDepNetwork #447 +! Flux pairs: C4H3O4(7310), C4H3O4(7617); +C4H3O4(7310)(+M)<=>C4H3O4(7617)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.494e+00 9.585e-01 -3.005e-03 -3.277e-02 / + CHEB/ 3.197e+00 1.178e+00 -5.834e-03 -1.198e-02 / + CHEB/ -5.766e-01 4.449e-01 -6.624e-02 2.135e-02 / + CHEB/ -1.181e-01 1.405e-01 -5.949e-02 1.485e-02 / + CHEB/ -6.442e-03 3.327e-02 -1.437e-02 6.245e-03 / + CHEB/ -1.133e-02 -4.903e-03 1.166e-02 7.092e-04 / + +! Reaction index: Chemkin #1023; RMG #20740 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), C8H12O2(3585); +C8H12O2(3210)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.234e+01 6.144e-01 -3.086e-01 -3.760e-04 / + CHEB/ 1.929e+01 1.434e+00 9.574e-02 -4.617e-02 / + CHEB/ -2.208e-01 1.656e-01 4.179e-02 9.112e-03 / + CHEB/ -2.733e-01 -4.062e-03 1.580e-03 1.621e-02 / + CHEB/ -1.427e-01 2.449e-02 -9.827e-03 9.777e-03 / + CHEB/ -7.490e-02 4.574e-02 -8.853e-03 2.874e-04 / + +! Reaction index: Chemkin #1024; RMG #20887 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), C8H12O2(3585); +C8H12O2(2847)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.510e+01 1.037e+00 -3.908e-01 -3.049e-02 / + CHEB/ 1.978e+01 1.613e+00 -4.427e-02 -3.690e-02 / + CHEB/ -8.843e-01 4.910e-01 4.721e-02 -2.608e-02 / + CHEB/ -6.546e-01 1.145e-01 5.303e-02 9.225e-03 / + CHEB/ -3.409e-01 2.852e-02 2.088e-02 9.712e-03 / + CHEB/ -1.488e-01 1.436e-02 6.644e-03 -9.807e-04 / + +! Reaction index: Chemkin #1025; RMG #20995 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(3585); +C8H12O2(2871)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.395e+01 1.404e+00 -2.151e-01 2.257e-02 / + CHEB/ 1.913e+01 1.542e+00 -1.144e-01 -6.490e-02 / + CHEB/ -7.071e-01 6.154e-01 8.059e-02 -3.536e-02 / + CHEB/ -5.610e-01 1.553e-01 6.584e-02 9.232e-03 / + CHEB/ -2.431e-01 2.246e-02 1.593e-02 8.409e-03 / + CHEB/ -6.954e-02 7.668e-04 2.554e-03 -5.561e-04 / + +! Reaction index: Chemkin #1026; RMG #22504 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(3585); +C8H12O2(3189)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.746e+00 2.539e+00 -2.920e-01 -2.042e-03 / + CHEB/ 6.262e+00 1.336e+00 1.279e-01 -5.156e-02 / + CHEB/ -5.139e-01 8.465e-02 7.112e-02 5.408e-03 / + CHEB/ -2.990e-01 -7.410e-02 2.332e-02 1.407e-02 / + CHEB/ -1.136e-01 -2.749e-02 4.443e-03 9.345e-03 / + CHEB/ -4.758e-02 1.398e-02 -1.754e-03 1.067e-03 / + +! Reaction index: Chemkin #1027; RMG #22902 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(3585); +C8H12O2(3601)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.928e+00 2.405e+00 -3.065e-01 2.903e-03 / + CHEB/ 1.058e+01 1.345e+00 1.083e-01 -5.700e-02 / + CHEB/ -4.826e-01 1.445e-01 7.339e-02 2.186e-03 / + CHEB/ -3.955e-01 -4.946e-02 2.463e-02 1.077e-02 / + CHEB/ -2.074e-01 -2.522e-02 7.306e-03 7.251e-03 / + CHEB/ -6.835e-02 6.098e-03 1.714e-03 1.778e-03 / + +! Reaction index: Chemkin #1028; RMG #24070 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), C8H12O2(3585); +C8H12O2(3525)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.257e+01 2.753e+00 -1.647e-01 4.731e-03 / + CHEB/ 1.884e+01 8.210e-01 -4.972e-02 -5.280e-02 / + CHEB/ -4.226e-01 2.443e-01 4.691e-02 -1.022e-02 / + CHEB/ -1.942e-01 -9.424e-04 3.905e-02 1.340e-02 / + CHEB/ -9.961e-02 -2.792e-02 1.622e-02 7.622e-03 / + CHEB/ -8.084e-02 3.601e-03 5.026e-03 1.563e-04 / + +! Reaction index: Chemkin #1029; RMG #25480 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), C8H12O2(3585); +C8H12O2(4192)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.387e+01 1.270e+00 -3.285e-01 3.801e-02 / + CHEB/ 1.967e+01 1.400e+00 -1.661e-01 -5.790e-02 / + CHEB/ -3.665e-01 3.579e-01 7.632e-02 -3.496e-02 / + CHEB/ -3.134e-01 -2.263e-02 6.500e-02 7.385e-03 / + CHEB/ -1.506e-01 -1.475e-02 8.253e-03 1.046e-02 / + CHEB/ -8.047e-02 4.267e-02 -6.625e-03 -7.938e-04 / + +! Reaction index: Chemkin #1030; RMG #9 +! Library reaction: primaryH2O2 +! Flux pairs: O(26), OH_rad(18); H_rad(19), OH_rad(18); +O(26)+H_rad(19)+M<=>OH_rad(18)+M 6.750e+18 -1.000 0.000 +H2O(27)/5.00/ H2(23)/2.50/ CO(108)/1.90/ O2(16)/0.00/ + +! Reaction index: Chemkin #1031; RMG #10 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), O2(16); H_rad(19), OH_rad(18); O(26), OH_rad(18); +O(26)+O2(16)+H_rad(19)<=>O2(16)+OH_rad(18) 7.350000e+22 -1.835 0.800 + +! Reaction index: Chemkin #1032; RMG #15 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH_rad(18); H_rad(19), O(26); +O2(16)+H_rad(19)<=>O(26)+OH_rad(18) 1.040000e+14 0.000 15.286 + +! Reaction index: Chemkin #1033; RMG #18 +! Library reaction: primaryH2O2 +! Flux pairs: O(26), O2(16); O(26), O2(16); +O(26)+O(26)+M<=>O2(16)+M 1.000e+17 -1.000 0.000 +N2/2.00/ H2O(27)/5.00/ O(26)/28.80/ O2(16)/8.00/ + +! Reaction index: Chemkin #1034; RMG #26 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(28), hydroperoxyl(17); O(26), OH_rad(18); +O(26)+H2O2(28)<=>OH_rad(18)+hydroperoxyl(17) 9.550000e+06 2.000 3.970 + +! Reaction index: Chemkin #1035; RMG #28 +! Library reaction: primaryH2O2 +! Flux pairs: O(26), OH_rad(18); H2(23), H_rad(19); +O(26)+H2(23)<=>H_rad(19)+OH_rad(18) 5.080000e+04 2.670 6.292 + +! Reaction index: Chemkin #1036; RMG #30 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), O2(16); O(26), OH_rad(18); +O(26)+hydroperoxyl(17)<=>O2(16)+OH_rad(18) 2.850000e+10 1.000 -0.724 + +! Reaction index: Chemkin #1037; RMG #48 +! Library reaction: primaryH2O2 +! Flux pairs: O(26), hydroperoxyl(17); OH_rad(18), hydroperoxyl(17); +O(26)+OH_rad(18)+M<=>hydroperoxyl(17)+M 1.000e+15 0.000 0.000 + + +! Reaction index: Chemkin #1038; RMG #160 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(103), CH3CO(104); O(26), H_rad(19); +O(26)+C2H4(103)<=>H_rad(19)+CH3CO(104) 8.658438e+12 -0.484 1.958 + +! Reaction index: Chemkin #1039; RMG #161 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(103), CH2CHO(73); O(26), H_rad(19); +O(26)+C2H4(103)<=>H_rad(19)+CH2CHO(73) 9.150846e+09 0.948 1.724 + +! Reaction index: Chemkin #1040; RMG #164 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(103), CH2CO(107); O(26), H2(23); +O(26)+C2H4(103)<=>H2(23)+CH2CO(107) 1.124019e+17 -1.831 3.180 + +! Reaction index: Chemkin #1041; RMG #165 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(103), CO(108); O(26), P1_44(41); +O(26)+C2H4(103)<=>CO(108)+P1_44(41) 1.000000e+07 0.000 0.000 + +! Reaction index: Chemkin #1042; RMG #245 +! Library reaction: CurranPentane +! Flux pairs: P1_44(41), R1_44(40); O(26), OH_rad(18); +O(26)+P1_44(41)<=>OH_rad(18)+R1_44(40) 1.020000e+09 1.500 8.600 + +! Reaction index: Chemkin #1043; RMG #262 +! Library reaction: CurranPentane +! Flux pairs: R1_44(40), CH2O(86); O(26), H_rad(19); +O(26)+R1_44(40)<=>H_rad(19)+CH2O(86) 5.540000e+13 0.050 -0.136 + +! Reaction index: Chemkin #1044; RMG #373 +! Library reaction: CurranPentane +! Flux pairs: CH3CO(104), CH2CO(107); O(26), OH_rad(18); +O(26)+CH3CO(104)<=>OH_rad(18)+CH2CO(107) 2.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1045; RMG #744 +! Library reaction: CurranPentane +! Flux pairs: C3H6(177), CH2CO(107); O(26), H_rad(19); O(26), R1_44(40); +O(26)+C3H6(177)=>H_rad(19)+R1_44(40)+CH2CO(107) 3.050000e+06 1.880 0.183 + +! Reaction index: Chemkin #1046; RMG #3235 +! Library reaction: FFCM1(-) +! Flux pairs: R1_44(40), CO(108); O(26), H_rad(19); O(26), H2(23); +O(26)+R1_44(40)<=>H_rad(19)+H2(23)+CO(108) 2.384000e+13 0.000 0.000 + +! Reaction index: Chemkin #1047; RMG #3263 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CO(107), CH2O(86); O(26), CO(108); +O(26)+CH2CO(107)<=>CO(108)+CH2O(86) 3.610000e+11 0.000 1.351 + +! Reaction index: Chemkin #1048; RMG #3283 +! Library reaction: FFCM1(-) +! Flux pairs: C2H5(127), CH2O(86); O(26), R1_44(40); +O(26)+C2H5(127)<=>CH2O(86)+R1_44(40) 4.420000e+13 0.000 0.000 + +! Reaction index: Chemkin #1049; RMG #3284 +! Library reaction: FFCM1(-) +! Flux pairs: C2H5(127), C2H4(103); O(26), OH_rad(18); +O(26)+C2H5(127)<=>OH_rad(18)+C2H4(103) 2.940000e+13 0.000 0.000 + +! Reaction index: Chemkin #1050; RMG #3296 +! Library reaction: NOx2018 +! Flux pairs: CH2O(86), CO(108); O(26), H_rad(19); O(26), OH_rad(18); +O(26)+CH2O(86)<=>H_rad(19)+OH_rad(18)+CO(108) 2.500000e+21 -1.903 22.674 + +! Reaction index: Chemkin #1051; RMG #3337 +! Library reaction: NOx2018 +! Flux pairs: C2H4(103), CO(108); O(26), H_rad(19); O(26), R1_44(40); +O(26)+C2H4(103)<=>H_rad(19)+CO(108)+R1_44(40) 3.500000e+27 -4.190 22.819 + +! Reaction index: Chemkin #1052; RMG #3345 +! Library reaction: NOx2018 +hydroperoxyl(17)+hcch(101)<=>O(26)+CH2CHO(73) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 5.500e+00 1.190 12.880 / + PLOG/ 0.100000 1.100e+08 0.770 13.600 / + PLOG/ 0.316000 1.200e+07 1.090 13.050 / + PLOG/ 1.000000 3.000e+07 0.980 13.310 / + PLOG/ 3.160000 2.000e+74 -16.330 109.200 / + PLOG/ 10.000000 7.500e+14 -1.170 18.350 / + PLOG/ 31.600000 8.600e+18 -2.270 22.230 / + PLOG/ 100.000000 5.800e+18 -2.090 24.350 / +DUPLICATE +! Reaction index: Chemkin #1053; RMG #3345 +! Library reaction: NOx2018 +hydroperoxyl(17)+hcch(101)<=>O(26)+CH2CHO(73) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 2.900e-04 4.160 7.736 / + PLOG/ 0.100000 6.100e+03 3.810 8.394 / + PLOG/ 0.316000 5.400e-04 4.090 8.044 / + PLOG/ 1.000000 2.500e-04 4.190 8.203 / + PLOG/ 3.160000 6.600e+04 1.850 12.360 / + PLOG/ 10.000000 2.900e-01 3.380 10.590 / + PLOG/ 31.600000 2.000e+00 3.170 11.740 / + PLOG/ 100.000000 1.100e-01 3.520 11.980 / +DUPLICATE + + +! Reaction index: Chemkin #1054; RMG #3427 +! Library reaction: NOx2018 +! Flux pairs: CH2CHO(73), CH2O(86); O(26), H_rad(19); O(26), CO(108); +O(26)+CH2CHO(73)<=>H_rad(19)+CO(108)+CH2O(86) 3.000000e+23 -2.473 19.927 + +! Reaction index: Chemkin #1055; RMG #4281 +! Library reaction: JetSurF2.0 +! Flux pairs: CH2CHO(73), CH2CO(107); O(26), OH_rad(18); +O(26)+CH2CHO(73)<=>OH_rad(18)+CH2CO(107) 2.000000e+13 0.000 4.000 + +! Reaction index: Chemkin #1056; RMG #4316 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(175), C2H5(127); O(26), CH2O(86); +O(26)+NC3H7(175)<=>CH2O(86)+C2H5(127) 9.600000e+13 0.000 0.000 + +! Reaction index: Chemkin #1057; RMG #4347 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(264), NC3H7(175); O(26), CH2O(86); +O(26)+PC4H9(264)<=>CH2O(86)+NC3H7(175) 9.600000e+13 0.000 0.000 + +! Reaction index: Chemkin #1058; RMG #4457 +! Library reaction: JetSurF2.0 +! Flux pairs: c-C4H5(852), CH2CHO(73); O(26), hcch(101); +O(26)+c-C4H5(852)<=>hcch(101)+CH2CHO(73) 1.000000e+14 0.000 0.000 + +! Reaction index: Chemkin #1059; RMG #9427 +! PDep reaction: PDepNetwork #81 +! Flux pairs: NC3H7O2(178), O(26); NC3H7O2(178), NC3H7O(261); +NC3H7O2(178)(+M)<=>O(26)+NC3H7O(261)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.228e+01 4.917e-01 -1.402e-01 1.663e-02 / + CHEB/ 1.922e+01 6.765e-01 -1.288e-01 -2.002e-02 / + CHEB/ -2.415e-01 3.058e-01 -2.699e-03 -3.309e-02 / + CHEB/ -9.540e-02 7.412e-02 3.624e-02 -1.530e-02 / + CHEB/ -1.473e-02 -1.489e-02 2.549e-02 1.768e-03 / + CHEB/ 9.917e-03 -2.582e-02 7.025e-03 6.753e-03 / + +! Reaction index: Chemkin #1060; RMG #16953 +! Template reaction: Disproportionation +! Flux pairs: O(26), OH_rad(18); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O +O(26)+PB8(20)<=>OH_rad(18)+2BF(1) 2.750170e+24 -3.930 0.548 + +! Reaction index: Chemkin #1061; RMG #16954 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); O(26), OH_rad(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(26)+PB9(21)<=>OH_rad(18)+2BF(1) 5.500340e+24 -3.930 0.000 + +! Reaction index: Chemkin #1062; RMG #16955 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); O(26), OH_rad(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(26)+PB10(22)<=>OH_rad(18)+2BF(1) 5.500340e+24 -3.930 0.000 + +! Reaction index: Chemkin #1063; RMG #16956 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); O(26), OH_rad(18); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +O(26)+C8H13O(1335)<=>OH_rad(18)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1064; RMG #16995 +! PDep reaction: PDepNetwork #179 +! Flux pairs: NC3H7O(261), O(26); NC3H7O(261), NC3H7(175); +NC3H7O(261)(+M)<=>O(26)+NC3H7(175)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.584e+01 1.847e+00 -9.545e-02 -4.294e-02 / + CHEB/ 2.834e+01 1.155e-01 6.737e-02 2.550e-02 / + CHEB/ 4.687e-02 -1.868e-02 -9.043e-03 -1.525e-03 / + CHEB/ 6.799e-02 -1.305e-02 -8.341e-03 -3.845e-03 / + CHEB/ 1.295e-02 9.304e-04 2.543e-04 -2.240e-04 / + CHEB/ -1.908e-02 4.096e-03 2.610e-03 1.206e-03 / + +! Reaction index: Chemkin #1065; RMG #17260 +! PDep reaction: PDepNetwork #190 +! Flux pairs: CHCHO(145), O(26); CHCHO(145), hcch(101); +CHCHO(145)(+M)<=>O(26)+hcch(101)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.307e+01 1.942e+00 -3.873e-02 -2.021e-02 / + CHEB/ 2.468e+01 2.225e-02 1.465e-02 7.355e-03 / + CHEB/ -1.116e-02 5.409e-03 3.675e-03 1.967e-03 / + CHEB/ -3.208e-02 9.905e-04 7.048e-04 4.112e-04 / + CHEB/ -4.508e-02 1.351e-03 8.985e-04 4.615e-04 / + CHEB/ -3.841e-02 1.569e-03 1.034e-03 5.206e-04 / + +! Reaction index: Chemkin #1066; RMG #17555 +! PDep reaction: PDepNetwork #201 +! Flux pairs: CH2CO(107), O(26); CH2CO(107), hcch(101); +CH2CO(107)(+M)<=>O(26)+hcch(101)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.307e+01 1.937e+00 -4.255e-02 -2.230e-02 / + CHEB/ 3.997e+01 2.331e-02 1.545e-02 7.860e-03 / + CHEB/ -2.521e-01 4.847e-03 3.305e-03 1.781e-03 / + CHEB/ -1.205e-01 7.973e-04 5.745e-04 3.423e-04 / + CHEB/ -5.270e-02 1.358e-03 8.999e-04 4.584e-04 / + CHEB/ -2.102e-02 1.668e-03 1.095e-03 5.471e-04 / + +! Reaction index: Chemkin #1067; RMG #38627 +! PDep reaction: PDepNetwork #396 +! Flux pairs: C2H2O(2693), O(26); C2H2O(2693), hcch(101); +C2H2O(2693)(+M)<=>O(26)+hcch(101)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.260e+01 1.944e+00 -3.772e-02 -1.970e-02 / + CHEB/ 1.626e+01 2.404e-02 1.585e-02 7.977e-03 / + CHEB/ -1.817e-01 6.036e-03 4.097e-03 2.189e-03 / + CHEB/ -6.831e-02 1.083e-03 7.690e-04 4.468e-04 / + CHEB/ -2.520e-02 1.259e-03 8.401e-04 4.341e-04 / + CHEB/ -9.271e-03 1.425e-03 9.417e-04 4.769e-04 / + +! Reaction index: Chemkin #1068; RMG #50049 +! Template reaction: H_Abstraction +! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_2(6) 1.109346e+03 3.190 14.117 + +! Reaction index: Chemkin #1069; RMG #50050 +! Template reaction: H_Abstraction +! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_1(4) 1.109346e+03 3.190 14.117 + +! Reaction index: Chemkin #1070; RMG #50051 +! Template reaction: H_Abstraction +! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_3(8); +! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_3(8) 2.772402e+00 3.692 3.420 + +! Reaction index: Chemkin #1071; RMG #50052 +! Template reaction: H_Abstraction +! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_0(2); +! Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_0(2) 9.700000e+02 3.230 4.660 + +! Reaction index: Chemkin #1072; RMG #50053 +! Template reaction: H_Abstraction +! Flux pairs: OH_rad(18), O(26); C8H11O(10), 2BF(1); +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +OH_rad(18)+C8H11O(10)<=>O(26)+2BF(1) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #1073; RMG #50054 +! Template reaction: H_Abstraction +! Flux pairs: OH_rad(18), O(26); C8H11O(12), 2BF(1); +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +OH_rad(18)+C8H11O(12)<=>O(26)+2BF(1) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #1074; RMG #50055 +! Template reaction: H_Abstraction +! Flux pairs: OH_rad(18), O(26); C8H11O(14), 2BF(1); +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +OH_rad(18)+C8H11O(14)<=>O(26)+2BF(1) 5.827083e-02 4.049 4.397 + +! Reaction index: Chemkin #1075; RMG #50201 +! PDep reaction: PDepNetwork #520 +! Flux pairs: 2BF(1), C8H12O(1300); O(26), O(26); +O(26)+2BF(1)(+M)<=>O(26)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.534e+01 -8.521e-06 -5.945e-06 -3.356e-06 / + CHEB/ 2.662e+01 5.701e-06 3.978e-06 2.246e-06 / + CHEB/ 5.469e-01 -1.563e-07 -1.091e-07 -6.158e-08 / + CHEB/ 7.058e-02 1.817e-08 1.268e-08 7.157e-09 / + CHEB/ -6.953e-03 1.759e-08 1.227e-08 6.929e-09 / + CHEB/ -6.057e-03 3.414e-09 2.382e-09 1.345e-09 / + +! Reaction index: Chemkin #1076; RMG #41692 +! PDep reaction: PDepNetwork #229 +! Flux pairs: R1_44(40), C6H8O(7508); C5H5O(1326), C6H8O(7508); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.688e+00 8.947e-01 -1.507e-01 1.013e-02 / + CHEB/ 4.044e+00 9.388e-01 -5.588e-03 -4.308e-02 / + CHEB/ 1.099e-01 1.738e-01 8.620e-02 -1.090e-02 / + CHEB/ -6.836e-02 -6.238e-02 2.933e-02 1.329e-02 / + CHEB/ -2.610e-02 -4.747e-02 -8.992e-03 8.176e-03 / + CHEB/ -4.177e-03 -5.090e-03 -9.077e-03 -1.349e-04 / + +! Reaction index: Chemkin #1077; RMG #46008 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(7508); +C6H8O(4572)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.864e+00 2.163e+00 -3.267e-01 1.504e-02 / + CHEB/ 9.010e+00 1.558e+00 1.308e-01 -5.984e-02 / + CHEB/ -9.315e-01 2.173e-01 7.409e-02 -1.365e-02 / + CHEB/ -5.303e-01 -1.466e-01 -1.205e-02 2.006e-03 / + CHEB/ -1.720e-01 -7.285e-02 -1.077e-02 6.556e-03 / + CHEB/ -2.497e-02 1.296e-02 6.922e-03 5.043e-03 / + +! Reaction index: Chemkin #1078; RMG #46039 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(7508); +C6H8O(5069)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.264e+01 1.997e+00 -3.504e-01 1.462e-02 / + CHEB/ 1.349e+01 1.465e+00 8.877e-02 -6.141e-02 / + CHEB/ -5.899e-01 3.013e-01 8.421e-02 -1.163e-02 / + CHEB/ -5.082e-01 -7.085e-02 9.008e-03 2.203e-03 / + CHEB/ -2.609e-01 -5.923e-02 -8.039e-03 3.991e-03 / + CHEB/ -8.007e-02 3.829e-03 2.669e-03 3.532e-03 / + +! Reaction index: Chemkin #1079; RMG #46070 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(7508); +C6H8O(4568)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.236e+01 2.001e+00 -3.500e-01 1.462e-02 / + CHEB/ 1.319e+01 1.467e+00 8.964e-02 -6.141e-02 / + CHEB/ -5.763e-01 2.997e-01 8.408e-02 -1.169e-02 / + CHEB/ -5.275e-01 -7.248e-02 8.557e-03 2.154e-03 / + CHEB/ -2.643e-01 -5.961e-02 -8.126e-03 4.025e-03 / + CHEB/ -7.423e-02 3.985e-03 2.789e-03 3.587e-03 / + +! Reaction index: Chemkin #1080; RMG #46101 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), C6H8O(7508); +C6H8O(3458)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.233e+01 1.849e+00 -3.665e-01 1.580e-02 / + CHEB/ 2.248e+01 1.351e+00 5.408e-02 -6.112e-02 / + CHEB/ -9.130e-01 3.366e-01 8.422e-02 -9.035e-03 / + CHEB/ -4.814e-01 -1.930e-02 2.390e-02 5.295e-03 / + CHEB/ -1.334e-01 -4.347e-02 -3.835e-03 3.892e-03 / + CHEB/ -3.310e-03 4.065e-04 -1.759e-03 1.381e-03 / + +! Reaction index: Chemkin #1081; RMG #46132 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(7508); +C6H8O(5080)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.323e+01 1.861e+00 -4.282e-01 -1.771e-02 / + CHEB/ 1.376e+01 1.461e+00 9.616e-02 -5.109e-02 / + CHEB/ -6.624e-01 2.515e-01 5.595e-02 -2.187e-02 / + CHEB/ -5.258e-01 -8.289e-02 7.450e-04 -2.387e-03 / + CHEB/ -2.615e-01 -4.411e-02 -1.746e-04 6.248e-03 / + CHEB/ -8.908e-02 2.115e-02 1.160e-02 6.303e-03 / + +! Reaction index: Chemkin #1082; RMG #46163 +! PDep reaction: PDepNetwork #419 +! Flux pairs: C6H8O(4569), C6H8O(7508); +C6H8O(4569)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.851e+01 1.161e+00 -7.125e-02 8.864e-02 / + CHEB/ 2.686e+01 1.928e+00 -4.426e-02 -1.237e-01 / + CHEB/ -1.592e+00 -3.210e-01 -2.467e-01 6.918e-03 / + CHEB/ -6.707e-01 -1.434e-02 4.614e-02 2.846e-02 / + CHEB/ -9.454e-02 1.231e-01 -1.661e-02 -8.393e-02 / + CHEB/ 1.663e-02 6.430e-02 1.399e-02 -3.978e-04 / + +! Reaction index: Chemkin #1083; RMG #46192 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(7508); +C6H8O(3457)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.432e+01 2.654e+00 -1.318e-01 1.369e-02 / + CHEB/ 1.901e+01 8.177e-01 -6.669e-02 -2.709e-02 / + CHEB/ -4.407e-01 2.843e-01 4.533e-02 -1.990e-02 / + CHEB/ -1.979e-01 2.635e-02 4.316e-02 1.738e-03 / + CHEB/ -6.949e-02 -2.436e-02 1.272e-02 7.270e-03 / + CHEB/ -3.514e-02 -6.779e-03 -1.921e-03 2.975e-03 / + +! Reaction index: Chemkin #1084; RMG #46590 +! PDep reaction: PDepNetwork #499 +! Flux pairs: C6H8O(3457), C6H8O(7508); O2(16), O2(16); +O2(16)+C6H8O(3457)(+M)<=>O2(16)+C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.033e+01 -7.766e-06 -5.419e-06 -3.059e-06 / + CHEB/ 3.750e+01 5.169e-06 3.607e-06 2.036e-06 / + CHEB/ 1.104e-01 -1.363e-07 -9.510e-08 -5.368e-08 / + CHEB/ -4.119e-04 1.880e-08 1.312e-08 7.405e-09 / + CHEB/ -5.238e-03 1.579e-08 1.102e-08 6.219e-09 / + CHEB/ -1.964e-03 2.888e-09 2.015e-09 1.138e-09 / + +! Reaction index: Chemkin #1085; RMG #50281 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), R1_44(40); C6H8O(4572), C5H5O(1347); +C6H8O(4572)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.593e+01 1.881e+00 -6.746e-02 -2.507e-02 / + CHEB/ 1.780e+01 -2.408e-02 -1.843e-02 -1.072e-02 / + CHEB/ -1.365e+00 6.860e-02 3.533e-02 1.029e-02 / + CHEB/ -6.745e-01 3.004e-03 3.683e-03 2.797e-03 / + CHEB/ -2.512e-01 -2.240e-02 -9.629e-03 -8.435e-04 / + CHEB/ -7.928e-02 8.262e-03 5.392e-03 2.597e-03 / + +! Reaction index: Chemkin #1086; RMG #50315 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), R1_44(40); C6H8O(5069), C5H5O(1347); +C6H8O(5069)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.140e+01 1.862e+00 -7.741e-02 -2.833e-02 / + CHEB/ 2.243e+01 -4.022e-02 -2.789e-02 -1.434e-02 / + CHEB/ -1.005e+00 7.130e-02 3.591e-02 9.815e-03 / + CHEB/ -5.931e-01 3.209e-03 3.493e-03 2.423e-03 / + CHEB/ -2.715e-01 -2.686e-02 -1.162e-02 -1.192e-03 / + CHEB/ -1.011e-01 7.666e-03 5.250e-03 2.657e-03 / + +! Reaction index: Chemkin #1087; RMG #50349 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), R1_44(40); C6H8O(4568), C5H5O(1347); +C6H8O(4568)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.110e+01 1.862e+00 -7.720e-02 -2.826e-02 / + CHEB/ 2.212e+01 -3.988e-02 -2.769e-02 -1.426e-02 / + CHEB/ -9.923e-01 7.123e-02 3.589e-02 9.823e-03 / + CHEB/ -6.139e-01 3.202e-03 3.496e-03 2.431e-03 / + CHEB/ -2.767e-01 -2.676e-02 -1.158e-02 -1.184e-03 / + CHEB/ -9.616e-02 7.677e-03 5.252e-03 2.655e-03 / + +! Reaction index: Chemkin #1088; RMG #50383 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), R1_44(40); C6H8O(3458), C5H5O(1347); +C6H8O(3458)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.180e+01 1.842e+00 -8.793e-02 -3.164e-02 / + CHEB/ 3.147e+01 -5.925e-02 -3.870e-02 -1.817e-02 / + CHEB/ -1.322e+00 7.221e-02 3.557e-02 9.091e-03 / + CHEB/ -5.014e-01 3.079e-03 3.070e-03 1.938e-03 / + CHEB/ -6.561e-02 -3.096e-02 -1.341e-02 -1.486e-03 / + CHEB/ 2.176e-02 7.566e-03 5.383e-03 2.798e-03 / + +! Reaction index: Chemkin #1089; RMG #50417 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), R1_44(40); C6H8O(5080), C5H5O(1347); +C6H8O(5080)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.200e+01 1.823e+00 -1.028e-01 -4.096e-02 / + CHEB/ 2.262e+01 -5.930e-02 -3.888e-02 -1.838e-02 / + CHEB/ -1.110e+00 5.459e-02 2.564e-02 5.350e-03 / + CHEB/ -6.265e-01 -4.162e-03 -9.456e-04 5.908e-04 / + CHEB/ -2.773e-01 -2.766e-02 -1.192e-02 -1.148e-03 / + CHEB/ -1.081e-01 9.308e-03 6.245e-03 3.074e-03 / + +! Reaction index: Chemkin #1090; RMG #50451 +! PDep reaction: PDepNetwork #419 +! Flux pairs: C6H8O(4569), R1_44(40); C6H8O(4569), C5H5O(1347); +C6H8O(4569)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.661e+01 1.840e+00 -8.753e-02 -3.013e-02 / + CHEB/ 3.421e+01 -6.232e-02 -3.830e-02 -1.608e-02 / + CHEB/ -2.119e+00 5.959e-02 2.907e-02 7.416e-03 / + CHEB/ -8.192e-01 -3.060e-02 -1.642e-02 -5.506e-03 / + CHEB/ -8.367e-02 -7.532e-02 -3.944e-02 -1.185e-02 / + CHEB/ 1.198e-01 -2.171e-02 -1.232e-02 -4.746e-03 / + +! Reaction index: Chemkin #1091; RMG #50485 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), R1_44(40); C6H8O(3457), C5H5O(1347); +C6H8O(3457)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.534e+01 1.927e+00 -3.979e-02 -1.354e-02 / + CHEB/ 2.997e+01 -2.185e-02 -1.801e-02 -1.119e-02 / + CHEB/ -2.745e-01 2.279e-02 1.235e-02 4.227e-03 / + CHEB/ -1.971e-01 3.197e-02 2.044e-02 8.953e-03 / + CHEB/ -6.816e-02 1.325e-02 6.406e-03 1.538e-03 / + CHEB/ -4.246e-02 -7.564e-03 -3.810e-03 -8.100e-04 / + +! Reaction index: Chemkin #1092; RMG #50563 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(5930); C5H5O(1326), C6H8O(5930); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.793e+00 -1.687e+00 -2.392e-01 -2.937e-02 / + CHEB/ 9.228e-01 6.891e-01 -1.151e-01 4.794e-03 / + CHEB/ -1.640e-01 2.647e-01 -4.413e-02 -1.460e-02 / + CHEB/ -2.842e-01 9.303e-02 2.721e-03 7.375e-04 / + CHEB/ -1.640e-01 2.656e-02 7.104e-03 4.730e-03 / + CHEB/ -6.660e-02 3.484e-03 4.644e-03 1.226e-03 / + +! Reaction index: Chemkin #1093; RMG #51145 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H6O(1445); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+C6H7O(1325)<=>H2(23)+C6H6O(1445) 1.191692e+10 0.568 0.000 + +! Reaction index: Chemkin #1094; RMG #51146 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1777), C6H6O(1445); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+C6H7O(1777)<=>H2(23)+C6H6O(1445) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1095; RMG #51147 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H6O(1445); H_rad(19), H2(23); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +H_rad(19)+C6H7O(1786)<=>H2(23)+C6H6O(1445) 2.169000e+13 0.000 4.566 + +! Reaction index: Chemkin #1096; RMG #51151 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H6O(1445); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+C6H7O(1325)<=>P1_44(41)+C6H6O(1445) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1097; RMG #51152 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1777), C6H6O(1445); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+C6H7O(1777)<=>P1_44(41)+C6H6O(1445) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1098; RMG #51153 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H6O(1445); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +R1_44(40)+C6H7O(1786)<=>P1_44(41)+C6H6O(1445) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #1099; RMG #18476 +! PDep reaction: PDepNetwork #180 +! Flux pairs: OH_rad(18), C8H13O2(2655); 2BF(1), C8H13O2(2655); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2655)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.261e+01 4.405e-01 -6.992e-02 5.712e-04 / + CHEB/ -5.570e-01 7.174e-01 -8.886e-02 -8.280e-03 / + CHEB/ -4.426e-01 4.048e-01 -1.098e-02 -1.484e-02 / + CHEB/ -2.476e-01 1.693e-01 2.216e-02 -8.751e-03 / + CHEB/ -1.225e-01 5.683e-02 1.951e-02 -1.225e-03 / + CHEB/ -5.515e-02 1.187e-02 1.155e-02 1.044e-03 / + +! Reaction index: Chemkin #1100; RMG #54834 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), O(26); C8H13O2(2841), C8H13O(1572); +C8H13O2(2841)(+M)<=>O(26)+C8H13O(1572)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.837e+01 1.825e+00 -1.085e-01 -4.834e-02 / + CHEB/ 4.234e+01 4.248e-02 2.746e-02 1.309e-02 / + CHEB/ -1.611e-03 4.206e-02 2.540e-02 1.066e-02 / + CHEB/ -8.960e-02 3.078e-02 1.753e-02 6.433e-03 / + CHEB/ -1.672e-01 3.440e-02 1.936e-02 6.785e-03 / + CHEB/ -8.444e-02 7.624e-03 4.552e-03 1.900e-03 / + +! Reaction index: Chemkin #1101; RMG #54835 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), CHCHO(145); C8H13O2(2841), C6H11O(2185); +C8H13O2(2841)(+M)<=>CHCHO(145)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.979e+01 6.382e-01 -2.584e-01 1.045e-02 / + CHEB/ 2.288e+01 6.797e-01 -1.892e-02 -3.590e-02 / + CHEB/ -4.986e-02 2.376e-01 7.423e-02 -2.047e-02 / + CHEB/ -1.133e-01 1.199e-01 3.451e-02 -3.571e-03 / + CHEB/ -1.256e-01 7.188e-02 1.226e-02 -2.325e-03 / + CHEB/ -7.389e-02 2.246e-02 1.209e-02 2.107e-04 / + +! Reaction index: Chemkin #1102; RMG #17068 +! PDep reaction: PDepNetwork #185 +! Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.093e+01 -5.827e-04 -4.064e-04 -2.293e-04 / + CHEB/ 2.902e+01 -4.451e-04 -3.104e-04 -1.750e-04 / + CHEB/ 6.496e-01 -1.360e-04 -9.482e-05 -5.342e-05 / + CHEB/ 6.594e-02 -1.102e-05 -7.668e-06 -4.305e-06 / + CHEB/ -1.523e-02 2.661e-05 1.855e-05 1.046e-05 / + CHEB/ -1.318e-02 2.767e-05 1.929e-05 1.087e-05 / +DUPLICATE + +! Reaction index: Chemkin #1103; RMG #18482 +! PDep reaction: PDepNetwork #180 +! Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.765e+00 7.355e-01 -1.656e-01 -1.627e-02 / + CHEB/ 2.000e+00 8.922e-01 -1.705e-02 -1.796e-02 / + CHEB/ -1.045e-01 2.144e-01 5.045e-02 -1.354e-02 / + CHEB/ -2.294e-01 4.633e-02 4.363e-02 6.907e-03 / + CHEB/ -1.226e-01 2.404e-02 1.831e-02 6.635e-03 / + CHEB/ -2.856e-02 3.238e-03 6.637e-03 2.677e-03 / +DUPLICATE + +! Reaction index: Chemkin #1104; RMG #18957 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), C8H13O2(2692); +C8H13O2(2658)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.935e+00 6.705e-01 -1.991e-01 -1.372e-02 / + CHEB/ 1.200e+01 1.154e+00 -1.536e-01 1.397e-03 / + CHEB/ -4.539e-01 5.789e-01 -4.491e-02 -2.232e-02 / + CHEB/ -4.056e-01 2.885e-01 1.362e-02 -6.073e-03 / + CHEB/ -2.215e-01 1.472e-01 1.221e-02 -7.424e-04 / + CHEB/ -8.902e-02 6.505e-02 7.192e-03 -2.713e-03 / + +! Reaction index: Chemkin #1105; RMG #19041 +! PDep reaction: PDepNetwork #183 +! Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.662e+00 -2.729e+00 -2.231e-01 3.722e-03 / + CHEB/ 3.748e+00 1.470e+00 -1.306e-01 -3.178e-02 / + CHEB/ -8.347e-02 4.912e-01 2.517e-02 -1.881e-02 / + CHEB/ -9.931e-02 1.715e-01 3.108e-02 -1.071e-02 / + CHEB/ 3.418e-02 9.828e-02 2.371e-02 -7.703e-03 / + CHEB/ -7.575e-03 4.143e-02 2.067e-02 -2.464e-03 / +DUPLICATE + +! Reaction index: Chemkin #1106; RMG #55623 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), C8H13O2(2841); +C8H13O2(2692)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.371e+00 1.707e+00 -2.389e-01 -3.424e-02 / + CHEB/ 6.550e+00 6.751e-01 5.735e-02 7.543e-03 / + CHEB/ -2.124e-01 2.355e-01 -4.212e-02 2.004e-02 / + CHEB/ -2.357e-01 2.090e-01 -2.856e-02 1.760e-04 / + CHEB/ -1.797e-01 1.362e-01 -9.314e-03 -2.031e-03 / + CHEB/ -8.088e-02 6.097e-02 -5.584e-03 -4.232e-03 / + +! Reaction index: Chemkin #1107; RMG #19455 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H12O2(3210); C8H13O2(2692), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_2(6)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.543 + +! Reaction index: Chemkin #1108; RMG #19461 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_1(4)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.655 + +! Reaction index: Chemkin #1109; RMG #19467 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_3(8)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 2.555 + +! Reaction index: Chemkin #1110; RMG #19473 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +2BF_radical_0(2)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1111; RMG #19479 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(10), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(10)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1112; RMG #19485 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(12), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(12)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1113; RMG #19491 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(14), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(14)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1114; RMG #42648 +! Template reaction: Disproportionation +! Flux pairs: hydroperoxyl(17), H2O2(28); C8H13O2(2692), C8H12O2(3210); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +hydroperoxyl(17)+C8H13O2(2692)<=>H2O2(28)+C8H12O2(3210) 1.210000e+13 0.000 0.780 + +! Reaction index: Chemkin #1115; RMG #48008 +! Template reaction: Disproportionation +! Flux pairs: O2(16), hydroperoxyl(17); C8H13O2(2692), C8H12O2(3210); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H13O2(2692)<=>hydroperoxyl(17)+C8H12O2(3210) 1.144180e+13 0.000 3.000 + +! Reaction index: Chemkin #1116; RMG #54379 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), C8H13O2(2692); +C8H13O2(2655)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.965e+00 2.392e+00 -1.497e-01 -2.168e-02 / + CHEB/ 1.037e+01 7.282e-01 -6.446e-02 -2.485e-03 / + CHEB/ -7.478e-01 3.511e-01 1.737e-03 -1.834e-02 / + CHEB/ -5.039e-01 1.792e-01 3.682e-02 -1.642e-03 / + CHEB/ -2.989e-01 8.302e-02 2.470e-02 3.192e-03 / + CHEB/ -1.020e-01 2.195e-02 1.080e-02 4.815e-04 / + +! Reaction index: Chemkin #1117; RMG #55434 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), C8H13O2(2658); +C8H13O2(2655)(+M)<=>C8H13O2(2658)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.015e+01 -1.322e-01 -3.333e-01 -8.246e-03 / + CHEB/ 1.311e+01 1.905e+00 -1.028e-01 -2.753e-02 / + CHEB/ -5.875e-01 6.004e-01 5.240e-03 -1.253e-02 / + CHEB/ -3.956e-01 2.623e-01 1.191e-02 -2.104e-03 / + CHEB/ -2.165e-01 1.637e-01 1.040e-02 -2.481e-03 / + CHEB/ -1.195e-01 7.320e-02 1.115e-02 -2.446e-03 / + +! Reaction index: Chemkin #1118; RMG #55264 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), OH_rad(18); C8H13O2(2658), C8H12O(1300); +C8H13O2(2658)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.887e+01 1.327e+00 -2.776e-01 -3.905e-02 / + CHEB/ 3.608e+01 3.858e-01 9.731e-02 -3.232e-02 / + CHEB/ -3.687e-02 4.305e-02 4.401e-02 1.793e-02 / + CHEB/ -1.783e-01 6.751e-02 2.862e-02 6.199e-03 / + CHEB/ -1.791e-01 6.528e-02 2.554e-02 2.427e-03 / + CHEB/ -8.128e-02 1.691e-02 1.136e-02 4.647e-03 / + +! Reaction index: Chemkin #1119; RMG #55433 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), C8H13O2(2841); +C8H13O2(2655)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.357e+00 7.697e-01 -2.046e-01 -1.214e-02 / + CHEB/ 1.173e+01 1.205e+00 -1.278e-01 -2.278e-03 / + CHEB/ -4.840e-01 5.492e-01 -2.572e-02 -1.796e-02 / + CHEB/ -3.475e-01 2.637e-01 1.354e-02 -1.327e-03 / + CHEB/ -2.334e-01 1.401e-01 7.795e-03 5.620e-04 / + CHEB/ -1.182e-01 6.309e-02 4.901e-03 -2.949e-03 / + +! Reaction index: Chemkin #1120; RMG #55350 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), OH_rad(18); C8H13O2(2841), C8H12O(1300); +C8H13O2(2841)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.892e+01 1.539e+00 -2.294e-01 -5.927e-02 / + CHEB/ 3.623e+01 1.940e-01 8.134e-02 6.601e-03 / + CHEB/ -9.424e-03 2.947e-02 2.119e-02 1.004e-02 / + CHEB/ -1.647e-01 7.710e-02 3.187e-02 3.550e-03 / + CHEB/ -1.790e-01 6.416e-02 2.825e-02 4.362e-03 / + CHEB/ -7.679e-02 1.724e-02 9.568e-03 3.444e-03 / + +! Reaction index: Chemkin #1121; RMG #55435 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), OH_rad(18); C8H13O2(2655), C8H12O(1300); +C8H13O2(2655)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.584e+01 1.990e+00 -6.807e-03 -3.782e-03 / + CHEB/ 3.611e+01 -1.075e-02 -7.414e-03 -4.091e-03 / + CHEB/ 1.155e-01 -4.406e-03 -3.035e-03 -1.670e-03 / + CHEB/ -1.297e-01 1.973e-03 1.367e-03 7.605e-04 / + CHEB/ -1.771e-01 3.962e-03 2.728e-03 1.500e-03 / + CHEB/ -7.245e-02 2.785e-03 1.908e-03 1.038e-03 / + +! Reaction index: Chemkin #1122; RMG #55436 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3210); +C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.937e+00 1.402e+00 -2.111e-01 -3.010e-02 / + CHEB/ 1.644e+01 4.713e-01 1.236e-01 -9.144e-03 / + CHEB/ 1.268e-01 5.408e-02 3.000e-02 8.323e-03 / + CHEB/ -9.825e-02 1.271e-02 1.593e-02 8.502e-03 / + CHEB/ -1.271e-01 2.351e-02 1.148e-02 4.173e-03 / + CHEB/ -5.691e-02 2.966e-03 3.739e-03 2.140e-03 / + +! Reaction index: Chemkin #1123; RMG #55437 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3189); +C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.704e+01 8.009e-01 -2.481e-01 1.753e-02 / + CHEB/ 2.669e+01 6.763e-01 -2.894e-02 -6.521e-02 / + CHEB/ 1.741e-01 1.766e-01 8.463e-02 -2.035e-02 / + CHEB/ -9.682e-02 9.990e-02 4.670e-02 6.848e-03 / + CHEB/ -1.415e-01 7.667e-02 2.197e-02 4.707e-03 / + CHEB/ -7.523e-02 2.164e-02 1.447e-02 3.576e-03 / + +! Reaction index: Chemkin #1124; RMG #55438 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2847); +C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.540e+01 -1.115e+00 -3.872e-01 -2.181e-02 / + CHEB/ 1.599e+01 1.918e+00 4.493e-03 -2.768e-02 / + CHEB/ -4.224e-02 3.964e-01 2.708e-02 -1.280e-02 / + CHEB/ -1.435e-01 1.722e-01 3.127e-02 -1.075e-02 / + CHEB/ -7.663e-02 1.187e-01 3.289e-02 -5.190e-03 / + CHEB/ -6.290e-02 3.953e-02 2.303e-02 -4.778e-04 / + +! Reaction index: Chemkin #1125; RMG #55439 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2871); +C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.465e+01 -1.095e+00 -3.880e-01 -2.196e-02 / + CHEB/ 1.612e+01 1.911e+00 7.698e-03 -2.759e-02 / + CHEB/ 1.330e-02 3.947e-01 2.729e-02 -1.279e-02 / + CHEB/ -1.569e-01 1.714e-01 3.180e-02 -1.085e-02 / + CHEB/ -9.567e-02 1.180e-01 3.329e-02 -5.128e-03 / + CHEB/ -7.156e-02 3.887e-02 2.313e-02 -3.421e-04 / + +! Reaction index: Chemkin #1126; RMG #55586 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3210); +C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.079e+00 1.958e+00 -2.656e-02 -1.485e-02 / + CHEB/ 1.590e+01 6.286e-03 4.782e-03 2.824e-03 / + CHEB/ -1.740e-02 -2.135e-03 -3.022e-03 -7.668e-04 / + CHEB/ -1.582e-01 1.389e-02 8.236e-03 4.333e-03 / + CHEB/ -1.189e-01 9.894e-03 6.565e-03 3.094e-03 / + CHEB/ -1.970e-02 1.794e-03 1.304e-03 4.736e-04 / + +! Reaction index: Chemkin #1127; RMG #55587 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), OH_rad(18); C8H13O2(2692), C8H12O(1300); +C8H13O2(2692)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.531e+01 1.994e+00 -4.391e-03 -2.450e-03 / + CHEB/ 3.586e+01 -5.454e-03 -3.770e-03 -2.089e-03 / + CHEB/ -1.390e-03 -2.179e-03 -1.507e-03 -8.366e-04 / + CHEB/ -1.918e-01 1.669e-03 1.154e-03 6.398e-04 / + CHEB/ -1.567e-01 2.502e-03 1.726e-03 9.527e-04 / + CHEB/ -3.290e-02 1.428e-03 9.812e-04 5.375e-04 / + +! Reaction index: Chemkin #1128; RMG #55681 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3189); +C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.653e+01 8.163e-01 -2.391e-01 2.209e-02 / + CHEB/ 2.646e+01 6.868e-01 -2.238e-02 -6.239e-02 / + CHEB/ 5.866e-02 1.744e-01 8.392e-02 -2.076e-02 / + CHEB/ -1.637e-01 9.463e-02 4.383e-02 5.625e-03 / + CHEB/ -1.259e-01 7.238e-02 1.941e-02 3.573e-03 / + CHEB/ -3.862e-02 2.016e-02 1.353e-02 3.183e-03 / + +! Reaction index: Chemkin #1129; RMG #55682 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2847); +C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.456e+01 -6.908e-01 -2.643e-01 -7.404e-03 / + CHEB/ 1.536e+01 1.455e+00 -9.791e-02 -2.794e-02 / + CHEB/ -7.155e-02 4.579e-01 2.130e-02 -2.073e-02 / + CHEB/ -2.045e-01 1.793e-01 3.561e-02 -8.548e-03 / + CHEB/ -7.027e-02 1.025e-01 2.807e-02 -5.772e-03 / + CHEB/ -2.558e-02 3.821e-02 2.120e-02 -1.642e-03 / + +! Reaction index: Chemkin #1130; RMG #55684 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2871); +C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.381e+01 -6.765e-01 -2.659e-01 -7.270e-03 / + CHEB/ 1.550e+01 1.455e+00 -9.477e-02 -2.843e-02 / + CHEB/ -1.823e-02 4.559e-01 2.218e-02 -2.049e-02 / + CHEB/ -2.179e-01 1.783e-01 3.601e-02 -8.676e-03 / + CHEB/ -8.919e-02 1.019e-01 2.850e-02 -5.748e-03 / + CHEB/ -3.424e-02 3.763e-02 2.137e-02 -1.482e-03 / + +! Reaction index: Chemkin #1131; RMG #55241 +! PDep reaction: PDepNetwork #180 +! Flux pairs: OH_rad(18), C8H13O2(10272); 2BF(1), C8H13O2(10272); +OH_rad(18)+2BF(1)(+M)<=>C8H13O2(10272)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.151e+00 8.291e-01 -1.668e-01 -1.704e-02 / + CHEB/ 1.835e+00 9.187e-01 3.834e-03 -1.892e-02 / + CHEB/ -2.089e-01 1.630e-01 5.885e-02 -9.097e-03 / + CHEB/ -8.773e-02 1.169e-02 3.939e-02 9.554e-03 / + CHEB/ 5.242e-03 1.397e-02 1.366e-02 7.062e-03 / + CHEB/ -6.491e-03 1.964e-03 4.163e-03 2.734e-03 / + +! Reaction index: Chemkin #1132; RMG #56014 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), C8H13O2(2658); +C8H13O2(10272)(+M)<=>C8H13O2(2658)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.080e+01 -3.489e-01 -2.893e-01 3.824e-03 / + CHEB/ 1.133e+01 2.021e+00 -2.028e-01 -3.308e-02 / + CHEB/ -5.792e-01 7.956e-01 -3.658e-03 -2.375e-02 / + CHEB/ -3.412e-01 3.211e-01 2.908e-02 -1.525e-02 / + CHEB/ -7.472e-02 1.641e-01 2.896e-02 -8.356e-03 / + CHEB/ -5.982e-02 6.686e-02 2.377e-02 -1.285e-03 / + +! Reaction index: Chemkin #1133; RMG #56013 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), C8H13O2(2841); +C8H13O2(10272)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.052e+00 6.447e-01 -1.452e-01 5.019e-03 / + CHEB/ 9.680e+00 1.118e+00 -2.148e-01 -2.576e-03 / + CHEB/ -2.382e-01 7.266e-01 -8.270e-02 -2.626e-02 / + CHEB/ -2.679e-01 3.739e-01 9.406e-03 -2.720e-02 / + CHEB/ -1.016e-01 1.620e-01 3.352e-02 -1.289e-02 / + CHEB/ -6.059e-02 5.989e-02 2.602e-02 -1.274e-03 / + +! Reaction index: Chemkin #1134; RMG #56015 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), C8H13O2(2655); +C8H13O2(10272)(+M)<=>C8H13O2(2655)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.148e+00 1.277e+00 -2.064e-01 5.655e-04 / + CHEB/ 9.861e+00 1.459e+00 -1.001e-01 -2.984e-02 / + CHEB/ -5.670e-01 5.233e-01 1.825e-02 -1.394e-02 / + CHEB/ -3.247e-01 2.028e-01 2.170e-02 -7.629e-03 / + CHEB/ -1.198e-01 1.048e-01 2.096e-02 -6.564e-03 / + CHEB/ -6.275e-02 3.691e-02 2.060e-02 -2.553e-03 / + +! Reaction index: Chemkin #1135; RMG #55998 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), C8H13O2(2692); +C8H13O2(10272)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.679e+00 2.306e+00 -6.895e-02 -6.426e-04 / + CHEB/ 7.901e+00 5.561e-01 -1.073e-01 -2.812e-03 / + CHEB/ -2.798e-01 3.978e-01 -5.573e-02 -1.280e-02 / + CHEB/ -2.120e-01 2.316e-01 -6.772e-03 -1.567e-02 / + CHEB/ -1.299e-01 1.075e-01 1.752e-02 -1.142e-02 / + CHEB/ -6.772e-02 3.648e-02 2.113e-02 -4.623e-03 / + +! Reaction index: Chemkin #1136; RMG #55249 +! PDep reaction: PDepNetwork #180 +! Flux pairs: 2BF(1), C7H13O(10279); OH_rad(18), CO(108); +OH_rad(18)+2BF(1)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.111e+01 -1.158e+00 -1.669e-01 -1.707e-02 / + CHEB/ 2.192e+00 9.201e-01 6.591e-03 -1.907e-02 / + CHEB/ -1.387e-01 1.555e-01 5.965e-02 -8.448e-03 / + CHEB/ -6.933e-02 7.685e-03 3.857e-02 9.855e-03 / + CHEB/ 1.042e-02 1.326e-02 1.303e-02 7.062e-03 / + CHEB/ -5.237e-03 2.131e-03 3.891e-03 2.705e-03 / + +! Reaction index: Chemkin #1137; RMG #55297 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), CO(108); C8H13O2(2658), C7H13O(10279); +C8H13O2(2658)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.692e+00 -1.190e+00 -2.119e-01 -1.332e-02 / + CHEB/ 1.217e+01 1.298e+00 -1.535e-01 -4.318e-03 / + CHEB/ -5.216e-01 5.880e-01 -2.967e-02 -2.501e-02 / + CHEB/ -2.744e-01 2.617e-01 2.246e-02 -6.428e-03 / + CHEB/ -1.008e-01 1.298e-01 1.626e-02 -1.826e-03 / + CHEB/ -6.754e-02 5.550e-02 1.118e-02 -3.517e-03 / + +! Reaction index: Chemkin #1138; RMG #55382 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), CO(108); C8H13O2(2841), C7H13O(10279); +C8H13O2(2841)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.994e-01 -1.619e-01 -2.137e-01 -3.778e-02 / + CHEB/ 7.809e+00 6.674e-01 4.709e-02 2.186e-02 / + CHEB/ -7.493e-02 2.189e-01 -6.729e-02 1.407e-02 / + CHEB/ -9.114e-02 2.096e-01 -2.849e-02 -4.042e-03 / + CHEB/ -8.087e-02 1.343e-01 -1.734e-03 -3.607e-03 / + CHEB/ -6.474e-02 5.614e-02 5.102e-04 -5.449e-03 / + +! Reaction index: Chemkin #1139; RMG #55479 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), CO(108); C8H13O2(2655), C7H13O(10279); +C8H13O2(2655)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.611e-01 4.975e-01 -1.518e-01 -2.095e-02 / + CHEB/ 1.050e+01 8.283e-01 -5.113e-02 -6.008e-03 / + CHEB/ -7.572e-01 3.378e-01 1.936e-02 -1.923e-02 / + CHEB/ -3.288e-01 1.341e-01 4.470e-02 3.248e-04 / + CHEB/ -1.567e-01 5.053e-02 2.564e-02 4.965e-03 / + CHEB/ -7.009e-02 5.790e-03 1.030e-02 1.758e-03 / + +! Reaction index: Chemkin #1140; RMG #55634 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), CO(108); C8H13O2(2692), C7H13O(10279); +C8H13O2(2692)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.386e+00 1.000e+00 -1.465e-01 -7.263e-03 / + CHEB/ 2.903e+00 9.059e-01 2.012e-02 -3.066e-02 / + CHEB/ -4.394e-01 9.887e-02 7.654e-02 5.757e-03 / + CHEB/ -1.350e-01 -1.909e-02 2.608e-02 1.176e-02 / + CHEB/ -6.870e-02 -2.492e-03 7.087e-03 4.992e-03 / + CHEB/ -2.343e-02 -9.518e-03 -1.908e-04 2.739e-03 / + +! Reaction index: Chemkin #1141; RMG #55996 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), CO(108); C8H13O2(10272), C7H13O(10279); +C8H13O2(10272)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.006e+01 1.992e+00 -5.684e-03 -3.139e-03 / + CHEB/ -3.243e-01 1.068e-02 7.345e-03 4.032e-03 / + CHEB/ -5.612e-02 -3.689e-03 -2.511e-03 -1.351e-03 / + CHEB/ -1.356e-02 6.727e-04 4.437e-04 2.231e-04 / + CHEB/ -4.980e-03 -3.344e-05 -1.581e-05 -1.084e-06 / + CHEB/ -1.763e-03 5.815e-07 -8.846e-07 -1.788e-06 / + +! Reaction index: Chemkin #1142; RMG #56016 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), OH_rad(18); C8H13O2(10272), C8H12O(1300); +C8H13O2(10272)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.349e+01 1.597e+00 -2.049e-01 -5.644e-02 / + CHEB/ 3.236e+01 2.928e-01 1.241e-01 1.282e-02 / + CHEB/ -1.770e-01 7.738e-03 1.976e-02 1.730e-02 / + CHEB/ -5.303e-02 3.144e-02 1.601e-02 5.273e-03 / + CHEB/ -7.220e-03 3.928e-02 1.900e-02 4.152e-03 / + CHEB/ -9.218e-03 9.217e-03 6.438e-03 3.169e-03 / + +! Reaction index: Chemkin #1143; RMG #56017 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3210); +C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.968e+00 5.957e-01 -1.187e-01 2.749e-03 / + CHEB/ 1.462e+01 8.769e-01 -1.077e-01 -1.901e-02 / + CHEB/ 2.898e-02 3.477e-01 4.796e-02 -3.227e-02 / + CHEB/ -4.427e-02 7.057e-02 7.216e-02 -7.791e-03 / + CHEB/ 3.421e-02 1.462e-02 3.032e-02 1.001e-02 / + CHEB/ 4.281e-03 6.242e-03 6.761e-03 8.593e-03 / + +! Reaction index: Chemkin #1144; RMG #56018 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3189); +C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.546e+01 7.018e-03 -4.674e-01 2.498e-02 / + CHEB/ 2.351e+01 1.416e+00 8.516e-02 -1.197e-01 / + CHEB/ -6.918e-02 2.330e-01 1.726e-01 3.665e-03 / + CHEB/ -3.855e-02 8.671e-02 5.880e-02 2.370e-02 / + CHEB/ 1.792e-02 9.187e-02 2.128e-02 3.707e-03 / + CHEB/ -1.916e-02 2.259e-02 1.618e-02 3.278e-03 / + +! Reaction index: Chemkin #1145; RMG #56019 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2847); +C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.557e+01 -1.574e+00 -3.614e-01 -7.536e-03 / + CHEB/ 1.429e+01 2.189e+00 -1.150e-01 -3.713e-02 / + CHEB/ -2.142e-01 6.424e-01 5.291e-02 -3.351e-02 / + CHEB/ -1.381e-01 1.975e-01 8.391e-02 -2.190e-02 / + CHEB/ 6.925e-02 9.187e-02 5.504e-02 1.504e-03 / + CHEB/ -2.258e-03 2.880e-02 2.356e-02 7.714e-03 / + +! Reaction index: Chemkin #1146; RMG #56021 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2871); +C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.480e+01 -1.560e+00 -3.620e-01 -7.749e-03 / + CHEB/ 1.442e+01 2.189e+00 -1.128e-01 -3.698e-02 / + CHEB/ -1.611e-01 6.410e-01 5.412e-02 -3.376e-02 / + CHEB/ -1.515e-01 1.953e-01 8.509e-02 -2.177e-02 / + CHEB/ 5.039e-02 9.060e-02 5.517e-02 1.914e-03 / + CHEB/ -1.103e-02 2.823e-02 2.331e-02 7.885e-03 / + +! Reaction index: Chemkin #1147; RMG #19577 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), CO(108); C8H12O2(3210), C7H12O(3335); +C8H12O2(3210)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.727e+01 1.526e-01 -2.775e-02 5.847e-04 / + CHEB/ 2.333e+01 2.876e-01 -5.039e-02 4.722e-04 / + CHEB/ -1.946e-01 2.403e-01 -3.709e-02 -1.171e-03 / + CHEB/ -1.845e-01 1.770e-01 -2.059e-02 -2.739e-03 / + CHEB/ -1.315e-01 1.136e-01 -6.224e-03 -3.340e-03 / + CHEB/ -8.341e-02 6.226e-02 2.740e-03 -2.743e-03 / + +! Reaction index: Chemkin #1148; RMG #20917 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), CO(108); C8H12O2(2847), C7H12O(3335); +C8H12O2(2847)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.421e+01 -1.199e+00 -2.626e-01 -1.561e-02 / + CHEB/ 2.616e+01 1.075e+00 3.340e-02 -1.843e-02 / + CHEB/ -6.102e-01 3.043e-01 5.854e-02 -1.058e-02 / + CHEB/ -6.499e-01 1.207e-01 2.023e-02 1.850e-02 / + CHEB/ -3.447e-01 5.828e-02 -5.305e-03 1.084e-02 / + CHEB/ -1.021e-01 1.400e-02 -5.560e-03 1.467e-04 / + +! Reaction index: Chemkin #1149; RMG #21025 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), CO(108); C8H12O2(2871), C7H12O(3335); +C8H12O2(2871)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.298e+01 -8.849e-01 -1.686e-01 2.583e-02 / + CHEB/ 2.586e+01 1.156e+00 -6.352e-02 -5.505e-02 / + CHEB/ -2.239e-01 4.754e-01 4.901e-02 -1.334e-02 / + CHEB/ -4.555e-01 1.839e-01 9.847e-04 1.761e-02 / + CHEB/ -2.455e-01 6.611e-02 -1.950e-02 8.190e-03 / + CHEB/ -5.827e-02 1.083e-02 -4.321e-03 -3.985e-04 / + +! Reaction index: Chemkin #1150; RMG #22653 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), CO(108); C8H12O2(3189), C7H12O(3335); +C8H12O2(3189)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.310e+01 2.173e-01 -4.970e-02 -5.072e-03 / + CHEB/ 1.299e+01 4.756e-01 -4.608e-02 5.495e-03 / + CHEB/ -1.973e-02 3.405e-01 -4.587e-02 -4.509e-03 / + CHEB/ -3.191e-01 2.333e-01 -1.473e-02 -5.468e-03 / + CHEB/ -1.879e-01 1.265e-01 5.258e-03 -4.350e-03 / + CHEB/ -4.989e-02 5.052e-02 1.229e-02 -2.572e-03 / + +! Reaction index: Chemkin #1151; RMG #22933 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), CO(108); C8H12O2(3601), C7H12O(3335); +C8H12O2(3601)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.792e+01 1.722e-01 -4.699e-02 -5.216e-03 / + CHEB/ 1.763e+01 4.032e-01 -3.868e-02 6.469e-03 / + CHEB/ 1.199e-01 2.903e-01 -4.430e-02 -2.986e-03 / + CHEB/ -3.700e-01 2.099e-01 -1.896e-02 -4.546e-03 / + CHEB/ -2.760e-01 1.250e-01 -8.291e-04 -3.953e-03 / + CHEB/ -8.362e-02 5.930e-02 7.474e-03 -2.839e-03 / + +! Reaction index: Chemkin #1152; RMG #24397 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), CO(108); C8H12O2(3525), C7H12O(3335); +C8H12O2(3525)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.454e+01 -1.741e+00 -3.826e-01 2.619e-02 / + CHEB/ 2.641e+01 1.771e+00 4.894e-02 -9.965e-02 / + CHEB/ -2.533e-01 4.093e-01 1.152e-01 1.204e-02 / + CHEB/ -2.996e-01 4.367e-02 -1.050e-02 3.508e-02 / + CHEB/ -1.540e-01 2.215e-02 -3.586e-02 6.235e-03 / + CHEB/ -9.220e-02 1.950e-02 -2.992e-03 -3.307e-03 / + +! Reaction index: Chemkin #1153; RMG #25654 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), CO(108); C8H12O2(4192), C7H12O(3335); +C8H12O2(4192)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.790e+01 -2.101e+00 -4.850e-01 1.953e-02 / + CHEB/ 2.621e+01 1.570e+00 3.455e-02 -7.181e-02 / + CHEB/ -3.435e-01 2.501e-01 7.403e-02 -1.020e-03 / + CHEB/ -4.736e-01 -1.712e-02 1.361e-02 2.686e-02 / + CHEB/ -2.426e-01 3.564e-02 -1.680e-02 6.890e-03 / + CHEB/ -9.388e-02 7.475e-02 -2.881e-03 -5.531e-03 / + +! Reaction index: Chemkin #1154; RMG #56297 +! Template reaction: Disproportionation +! Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C7H13O(10279)<=>hydroperoxyl(17)+C7H12O(3335) 1.144180e+13 0.000 2.303 + +! Reaction index: Chemkin #1155; RMG #56307 +! PDep reaction: PDepNetwork #740 +! Flux pairs: C7H13O(10279), H_rad(19); C7H13O(10279), C7H12O(3335); +C7H13O(10279)(+M)<=>H_rad(19)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.760e+00 3.143e-01 -8.776e-02 8.395e-03 / + CHEB/ 1.521e+01 5.277e-01 -1.305e-01 4.121e-03 / + CHEB/ -2.415e-01 3.195e-01 -4.637e-02 -1.434e-02 / + CHEB/ -1.464e-01 1.464e-01 8.157e-03 -1.814e-02 / + CHEB/ -7.548e-02 6.170e-02 1.849e-02 -9.848e-03 / + CHEB/ -4.790e-02 3.408e-02 1.008e-02 -2.076e-03 / + +! Reaction index: Chemkin #1156; RMG #56508 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C7H12O(3335); C7H13O(10279), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C7H13O(10279)+2BF_radical_2(6)<=>C7H12O(3335)+2BF(1) 2.855610e+13 -0.375 0.406 + +! Reaction index: Chemkin #1157; RMG #56512 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C7H13O(10279)+2BF_radical_1(4)<=>C7H12O(3335)+2BF(1) 2.855610e+13 -0.375 0.503 + +! Reaction index: Chemkin #1158; RMG #56516 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C7H13O(10279)+2BF_radical_3(8)<=>C7H12O(3335)+2BF(1) 2.855610e+13 -0.375 2.223 + +! Reaction index: Chemkin #1159; RMG #56520 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C7H13O(10279)+2BF_radical_0(2)<=>C7H12O(3335)+2BF(1) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1160; RMG #56524 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C7H13O(10279)+C8H11O(10)<=>C7H12O(3335)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1161; RMG #56528 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C7H13O(10279)+C8H11O(12)<=>C7H12O(3335)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1162; RMG #56532 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C7H13O(10279)+C8H11O(14)<=>C7H12O(3335)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1163; RMG #56841 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), C8H10O(1374); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+2BF_radical_0(2)<=>H2(23)+C8H10O(1374) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #1164; RMG #56845 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1374); H_rad(19), H2(23); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +H_rad(19)+2BF_radical_1(4)<=>H2(23)+C8H10O(1374) 2.169000e+13 0.000 2.613 + +! Reaction index: Chemkin #1165; RMG #56847 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1397); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+2BF_radical_1(4)<=>H2(23)+C8H10O(1397) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #1166; RMG #56848 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1397); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+2BF_radical_2(6)<=>H2(23)+C8H10O(1397) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #1167; RMG #56890 +! Template reaction: Disproportionation +! Flux pairs: hydroperoxyl(17), H2O2(28); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +hydroperoxyl(17)+C7H13O(10279)<=>H2O2(28)+C7H12O(3335) 1.210000e+13 0.000 0.592 + +! Reaction index: Chemkin #1168; RMG #57183 +! PDep reaction: PDepNetwork #760 +! Flux pairs: CO(108), C8H12O2(3461); C7H12O(3335), C8H12O2(3461); +CO(108)+C7H12O(3335)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.456e+01 -5.483e-02 -1.490e-01 -4.851e-02 / + CHEB/ 2.527e+01 4.920e-01 7.984e-02 5.477e-02 / + CHEB/ -6.342e-02 1.761e-01 -5.467e-02 -1.973e-03 / + CHEB/ -4.772e-01 1.660e-01 -1.193e-02 -1.668e-03 / + CHEB/ -2.625e-01 1.041e-01 1.400e-03 -2.238e-03 / + CHEB/ -6.105e-02 4.773e-02 6.275e-04 -4.453e-03 / + +! Reaction index: Chemkin #1169; RMG #57186 +! PDep reaction: PDepNetwork #760 +! Flux pairs: CO(108), C8H12O2(3585); C7H12O(3335), C8H12O2(3585); +CO(108)+C7H12O(3335)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.529e+01 -5.147e-01 -2.743e-01 -9.238e-03 / + CHEB/ 2.692e+01 1.183e+00 9.865e-02 -2.481e-02 / + CHEB/ 2.327e-01 2.651e-01 6.704e-03 2.717e-02 / + CHEB/ -4.574e-01 9.831e-02 -3.267e-02 1.270e-02 / + CHEB/ -2.717e-01 7.697e-02 -9.247e-03 -1.117e-02 / + CHEB/ -7.270e-02 4.875e-02 1.856e-02 -7.477e-03 / + +! Reaction index: Chemkin #1170; RMG #57187 +! PDep reaction: PDepNetwork #760 +! Flux pairs: C7H12O(3335), 2BF_radical_3(8); CO(108), OH_rad(18); +CO(108)+C7H12O(3335)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.590e+01 -1.676e+00 -6.064e-02 -6.937e-03 / + CHEB/ 2.883e+01 6.530e-01 -5.613e-02 6.406e-03 / + CHEB/ 6.240e-01 4.302e-01 -4.417e-02 -1.065e-02 / + CHEB/ -2.308e-01 2.473e-01 6.677e-03 -7.061e-03 / + CHEB/ -1.624e-01 8.905e-02 2.419e-02 -4.858e-03 / + CHEB/ -2.716e-02 8.185e-03 2.198e-02 -4.662e-04 / + +! Reaction index: Chemkin #1171; RMG #57188 +! PDep reaction: PDepNetwork #760 +! Flux pairs: C7H12O(3335), C8H11O(14); CO(108), OH_rad(18); +CO(108)+C7H12O(3335)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.830e+01 -1.626e+00 -1.030e-01 -1.387e-02 / + CHEB/ 3.537e+01 7.844e-01 -5.319e-02 1.891e-02 / + CHEB/ -4.613e-01 4.115e-01 -2.811e-02 -1.873e-02 / + CHEB/ -3.605e-01 1.679e-01 3.471e-02 -1.348e-02 / + CHEB/ -1.733e-01 3.227e-02 3.836e-02 -2.306e-03 / + CHEB/ -1.670e-02 -4.946e-03 1.456e-02 3.765e-03 / + +! Reaction index: Chemkin #1172; RMG #58127 +! PDep reaction: PDepNetwork #630 +! Flux pairs: C6H8O(3457), 2BF_radical_1(4); C3H6(177), R1_44(40); +C3H6(177)+C6H8O(3457)(+M)<=>R1_44(40)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.292e+01 -5.076e-01 -2.070e-01 -2.461e-02 / + CHEB/ 1.796e+01 5.300e-01 1.917e-01 3.108e-03 / + CHEB/ -1.246e-01 6.298e-02 5.249e-02 2.541e-02 / + CHEB/ -1.043e-01 -5.750e-02 -1.745e-02 5.340e-03 / + CHEB/ 6.850e-03 -3.651e-02 -2.055e-02 -6.085e-03 / + CHEB/ 2.289e-02 -3.660e-03 -5.594e-03 -4.645e-03 / + +! Reaction index: Chemkin #1173; RMG #58846 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(1423); +C7H8O(4713)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.939e+00 2.932e+00 -2.529e-01 2.719e-02 / + CHEB/ -1.331e+00 5.247e-01 5.175e-02 -4.442e-02 / + CHEB/ -6.265e-01 1.239e-01 6.957e-02 4.611e-03 / + CHEB/ -3.814e-01 4.976e-02 2.903e-02 9.179e-03 / + CHEB/ -2.523e-01 4.952e-02 8.454e-03 -2.504e-04 / + CHEB/ -1.507e-01 3.351e-02 3.416e-03 -3.045e-03 / + +! Reaction index: Chemkin #1174; RMG #58913 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(4707); +C7H8O(4713)(+M)<=>C7H8O(4707)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.179e+00 2.777e+00 -3.418e-01 -1.233e-02 / + CHEB/ -8.743e-01 5.677e-01 8.310e-02 -2.804e-02 / + CHEB/ -5.737e-01 1.009e-01 5.597e-02 3.715e-04 / + CHEB/ -4.407e-01 5.781e-02 3.195e-02 9.351e-03 / + CHEB/ -2.825e-01 6.309e-02 1.563e-02 2.324e-03 / + CHEB/ -1.396e-01 4.093e-02 7.364e-03 -1.531e-03 / + +! Reaction index: Chemkin #1175; RMG #58914 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(4800); +C7H8O(4713)(+M)<=>C7H8O(4800)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.933e+00 2.917e+00 -3.249e-01 -2.221e-02 / + CHEB/ -1.033e+00 7.102e-01 1.235e-01 -3.121e-02 / + CHEB/ -7.386e-01 1.206e-01 7.535e-02 9.643e-03 / + CHEB/ -4.430e-01 3.659e-02 3.171e-02 1.456e-02 / + CHEB/ -2.085e-01 4.137e-02 1.059e-02 1.943e-03 / + CHEB/ -8.388e-02 2.646e-02 4.252e-03 -2.610e-03 / + +! Reaction index: Chemkin #1176; RMG #58915 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(4797); +C7H8O(4713)(+M)<=>C7H8O(4797)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.344e+00 2.863e+00 -3.320e-01 -1.848e-02 / + CHEB/ 6.287e-02 6.606e-01 1.068e-01 -3.079e-02 / + CHEB/ -5.315e-01 1.189e-01 6.844e-02 5.392e-03 / + CHEB/ -5.083e-01 4.777e-02 3.315e-02 1.261e-02 / + CHEB/ -2.500e-01 5.081e-02 1.343e-02 2.328e-03 / + CHEB/ -8.220e-02 3.257e-02 5.755e-03 -2.205e-03 / + +! Reaction index: Chemkin #1177; RMG #58845 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(1844); +C7H8O(4713)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.056e+00 2.844e+00 -1.344e-01 2.117e-02 / + CHEB/ -3.609e-01 9.444e-01 3.538e-03 -3.269e-02 / + CHEB/ -9.615e-01 2.322e-01 8.369e-02 -1.023e-02 / + CHEB/ -3.859e-01 -4.851e-02 3.302e-02 1.146e-02 / + CHEB/ -1.085e-01 -5.739e-02 -8.102e-03 6.691e-03 / + CHEB/ -2.616e-02 -8.240e-03 -1.116e-02 -1.317e-03 / + +! Reaction index: Chemkin #1178; RMG #58917 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(4796); +C7H8O(4713)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.490e+00 1.285e+00 -4.478e-01 7.725e-03 / + CHEB/ -9.385e-01 1.159e+00 1.935e-02 -2.410e-02 / + CHEB/ -8.079e-01 2.663e-01 7.636e-02 -2.452e-03 / + CHEB/ -4.618e-01 2.798e-02 6.185e-02 6.932e-03 / + CHEB/ -2.051e-01 1.268e-02 2.621e-02 2.301e-03 / + CHEB/ -8.858e-02 2.609e-02 2.976e-03 -5.707e-04 / + +! Reaction index: Chemkin #1179; RMG #58267 +! PDep reaction: PDepNetwork #291 +! Flux pairs: C7H8O(4707), C7H8O(3872); +C7H8O(4707)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.692e+01 3.665e+00 -2.047e-01 -8.864e-02 / + CHEB/ 2.686e+01 1.469e-01 8.646e-02 3.391e-02 / + CHEB/ -2.285e+00 1.249e-01 7.098e-02 2.632e-02 / + CHEB/ -6.120e-01 -2.284e-02 -1.154e-02 -2.535e-03 / + CHEB/ -4.123e-01 -2.956e-03 -5.574e-04 4.262e-04 / + CHEB/ -2.621e-01 9.572e-03 6.992e-03 3.743e-03 / + +! Reaction index: Chemkin #1180; RMG #58362 +! PDep reaction: PDepNetwork #292 +! Flux pairs: C7H8O(4800), C7H8O(3872); +C7H8O(4800)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.426e+01 3.740e+00 -1.622e-01 -7.313e-02 / + CHEB/ 1.473e+01 1.787e-01 1.064e-01 4.305e-02 / + CHEB/ -2.483e+00 6.037e-02 3.769e-02 1.724e-02 / + CHEB/ -5.051e-01 -4.168e-02 -2.227e-02 -6.492e-03 / + CHEB/ -3.505e-01 1.539e-02 7.377e-03 1.236e-03 / + CHEB/ -1.835e-01 9.962e-03 6.614e-03 3.190e-03 / + +! Reaction index: Chemkin #1181; RMG #58457 +! PDep reaction: PDepNetwork #293 +! Flux pairs: C7H8O(4797), C7H8O(3872); +C7H8O(4797)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.746e+01 3.729e+00 -1.684e-01 -7.563e-02 / + CHEB/ 1.759e+01 1.795e-01 1.065e-01 4.268e-02 / + CHEB/ -2.240e+00 6.473e-02 4.019e-02 1.818e-02 / + CHEB/ -6.005e-01 -4.459e-02 -2.382e-02 -6.943e-03 / + CHEB/ -3.641e-01 1.583e-02 7.500e-03 1.141e-03 / + CHEB/ -1.839e-01 1.162e-02 7.619e-03 3.603e-03 / + +! Reaction index: Chemkin #1182; RMG #58563 +! PDep reaction: PDepNetwork #468 +! Flux pairs: C7H8O(4796), C7H8O(3872); +C7H8O(4796)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.896e+01 3.201e+00 -4.093e-01 -1.243e-01 / + CHEB/ 2.859e+01 -1.642e-01 -4.722e-02 9.997e-03 / + CHEB/ -2.316e+00 3.316e-01 1.568e-01 3.442e-02 / + CHEB/ -5.185e-01 6.228e-02 1.975e-02 -4.520e-04 / + CHEB/ -2.844e-01 -3.986e-02 -1.312e-02 1.295e-03 / + CHEB/ -1.701e-01 -1.537e-02 3.136e-03 6.840e-03 / + +! Reaction index: Chemkin #1183; RMG #58916 +! PDep reaction: PDepNetwork #766 +! Flux pairs: C7H8O(4713), C7H8O(3872); +C7H8O(4713)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.410e+01 3.936e+00 -3.951e-02 -1.751e-02 / + CHEB/ 5.355e+00 7.313e-02 4.487e-02 1.964e-02 / + CHEB/ -1.215e+00 1.788e-03 4.259e-04 -4.707e-04 / + CHEB/ -3.372e-01 -1.892e-02 -1.004e-02 -2.929e-03 / + CHEB/ -1.888e-01 3.894e-03 1.272e-03 -4.249e-04 / + CHEB/ -1.207e-01 3.452e-03 2.092e-03 8.375e-04 / + +! Reaction index: Chemkin #1184; RMG #60107 +! PDep reaction: PDepNetwork #593 +! Flux pairs: C6H8O(3458), 2BF_radical_1(4); C3H6(177), R1_44(40); +C3H6(177)+C6H8O(3458)(+M)<=>R1_44(40)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.680e+01 -4.053e-01 -2.024e-01 -5.170e-02 / + CHEB/ 2.121e+01 3.270e-01 1.456e-01 2.161e-02 / + CHEB/ -1.772e-01 8.645e-02 5.475e-02 2.282e-02 / + CHEB/ -2.376e-01 1.183e-02 1.202e-02 9.008e-03 / + CHEB/ -1.203e-01 -9.610e-03 -3.706e-03 5.861e-04 / + CHEB/ -3.918e-02 -1.050e-02 -6.043e-03 -2.071e-03 / + +! Reaction index: Chemkin #1185; RMG #61116 +! PDep reaction: PDepNetwork #67 +! Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.468e+01 -1.002e-01 -6.414e-02 -3.045e-02 / + CHEB/ 1.821e+01 8.377e-02 5.236e-02 2.354e-02 / + CHEB/ 6.786e-01 1.790e-02 1.188e-02 6.064e-03 / + CHEB/ 1.437e-01 -4.422e-03 -2.258e-03 -4.850e-04 / + CHEB/ 2.449e-02 -3.001e-03 -1.868e-03 -8.218e-04 / + CHEB/ 4.336e-03 -7.008e-04 -5.336e-04 -3.345e-04 / +DUPLICATE + +! Reaction index: Chemkin #1186; RMG #61168 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), CH2CO(107); C8H13O2(2841), C6H11O(2185); +C8H13O2(2841)(+M)<=>CH2CO(107)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.427e+00 2.358e-02 -2.368e-01 -4.969e-02 / + CHEB/ 1.337e+01 7.136e-01 -1.634e-02 3.527e-02 / + CHEB/ 1.800e-01 4.346e-01 -1.202e-03 2.849e-03 / + CHEB/ -1.258e-01 1.967e-01 3.555e-03 -1.188e-02 / + CHEB/ -1.246e-01 6.937e-02 1.299e-03 -1.235e-02 / + CHEB/ -6.848e-02 2.912e-02 7.790e-03 -6.724e-03 / + +! Reaction index: Chemkin #1187; RMG #61224 +! PDep reaction: PDepNetwork #57 +! Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.095e+01 -4.461e-02 -2.831e-02 -1.323e-02 / + CHEB/ 1.541e+01 4.519e-02 2.776e-02 1.203e-02 / + CHEB/ -3.988e-01 3.312e-03 3.119e-03 2.455e-03 / + CHEB/ -4.649e-03 -9.799e-03 -6.620e-03 -3.468e-03 / + CHEB/ 1.301e-01 -6.342e-03 -4.191e-03 -2.135e-03 / + CHEB/ 1.071e-01 3.958e-03 2.440e-03 1.057e-03 / +DUPLICATE + +! Reaction index: Chemkin #1188; RMG #61283 +! PDep reaction: PDepNetwork #64 +! Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.318e+01 -8.036e-06 -5.607e-06 -3.166e-06 / + CHEB/ 1.351e+01 5.367e-06 3.745e-06 2.114e-06 / + CHEB/ 1.028e+00 -1.454e-07 -1.014e-07 -5.726e-08 / + CHEB/ 2.451e-01 1.831e-08 1.278e-08 7.213e-09 / + CHEB/ 5.118e-02 1.660e-08 1.158e-08 6.539e-09 / + CHEB/ 1.190e-02 3.189e-09 2.225e-09 1.256e-09 / +DUPLICATE + +! Reaction index: Chemkin #1189; RMG #61527 +! PDep reaction: PDepNetwork #742 +! Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); +O2(16)+C7H13O(10279)(+M)<=>hydroperoxyl(17)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.764e+00 -3.191e-01 -1.554e-01 -4.084e-02 / + CHEB/ 4.064e+00 3.171e-01 1.315e-01 1.558e-02 / + CHEB/ 1.574e-01 -5.718e-02 -9.663e-03 1.057e-02 / + CHEB/ 6.364e-02 1.519e-02 3.869e-03 -5.045e-04 / + CHEB/ 2.490e-02 2.215e-02 1.214e-02 3.766e-03 / + CHEB/ 2.061e-03 7.669e-04 1.979e-03 1.903e-03 / + +! Reaction index: Chemkin #1190; RMG #11 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(27), H_rad(19); H2O(27), OH_rad(18); +H2O(27)+M<=>H_rad(19)+OH_rad(18)+M 6.060e+27 -3.312 120.770 +N2/2.00/ H2O(27)/0.00/ H2(23)/3.00/ O2(16)/0.00/ CO(108)/1.90/ + +! Reaction index: Chemkin #1191; RMG #12 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(27), H2O(27); H2O(27), H_rad(19); H2O(27), OH_rad(18); +H2O(27)+H2O(27)<=>H_rad(19)+OH_rad(18)+H2O(27) 1.000000e+26 -2.440 120.160 + +! Reaction index: Chemkin #1192; RMG #13 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), O2(16); H_rad(19), H2O(27); OH_rad(18), H2O(27); +O2(16)+H_rad(19)+OH_rad(18)<=>O2(16)+H2O(27) 2.560000e+22 -1.835 0.800 + +! Reaction index: Chemkin #1193; RMG #16 +! Library reaction: primaryH2O2 +! Flux pairs: OH_rad(18), H2O(27); OH_rad(18), O(26); +OH_rad(18)+OH_rad(18)<=>O(26)+H2O(27) 2.668000e+06 1.820 -1.647 + +! Reaction index: Chemkin #1194; RMG #17 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), O2(16); OH_rad(18), H2O(27); +OH_rad(18)+hydroperoxyl(17)<=>O2(16)+H2O(27) 2.140000e+06 1.650 2.180 + +! Reaction index: Chemkin #1195; RMG #21 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(27), hydroperoxyl(17); O(26), H_rad(19); +O(26)+H2O(27)<=>H_rad(19)+hydroperoxyl(17) 2.200000e+08 2.000 61.600 + +! Reaction index: Chemkin #1196; RMG #22 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(27), hydroperoxyl(17); OH_rad(18), H2(23); +OH_rad(18)+H2O(27)<=>hydroperoxyl(17)+H2(23) 7.900000e+09 0.430 71.700 + +! Reaction index: Chemkin #1197; RMG #25 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(28), H2O(27); H_rad(19), OH_rad(18); +H_rad(19)+H2O2(28)<=>OH_rad(18)+H2O(27) 2.030000e+07 2.020 2.620 + +! Reaction index: Chemkin #1198; RMG #27 +! Library reaction: primaryH2O2 +OH_rad(18)+H2O2(28)<=>hydroperoxyl(17)+H2O(27) 1.740000e+12 0.000 0.318 +DUPLICATE +! Reaction index: Chemkin #1199; RMG #27 +! Library reaction: primaryH2O2 +OH_rad(18)+H2O2(28)<=>hydroperoxyl(17)+H2O(27) 7.590000e+13 0.000 7.269 +DUPLICATE + + +! Reaction index: Chemkin #1200; RMG #29 +! Library reaction: primaryH2O2 +! Flux pairs: OH_rad(18), H2O(27); H2(23), H_rad(19); +OH_rad(18)+H2(23)<=>H_rad(19)+H2O(27) 2.140000e+08 1.520 3.450 + +! Reaction index: Chemkin #1201; RMG #46 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), H2O(27); H2(23), O(26); +O2(16)+H2(23)<=>O(26)+H2O(27) 3.000000e+13 0.000 69.545 + +! Reaction index: Chemkin #1202; RMG #50 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(28), O2(16); O(26), H2O(27); +O(26)+H2O2(28)<=>O2(16)+H2O(27) 8.430000e+11 0.000 3.970 + +! Reaction index: Chemkin #1203; RMG #52 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); OH_rad(18), H2O(27); +OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_0(2) 2.917730e+00 3.450 2.293 + +! Reaction index: Chemkin #1204; RMG #58 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(10); OH_rad(18), H2O(27); +OH_rad(18)+2BF(1)<=>H2O(27)+C8H11O(10) 1.264830e+01 3.646 4.612 + +! Reaction index: Chemkin #1205; RMG #60 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(12); OH_rad(18), H2O(27); +OH_rad(18)+2BF(1)<=>H2O(27)+C8H11O(12) 3.943120e+00 3.756 4.509 + +! Reaction index: Chemkin #1206; RMG #62 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(14); OH_rad(18), H2O(27); +OH_rad(18)+2BF(1)<=>H2O(27)+C8H11O(14) 1.440600e+01 3.778 5.859 + +! Reaction index: Chemkin #1207; RMG #166 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(103), hcch(101); O(26), H2O(27); +O(26)+C2H4(103)<=>H2O(27)+hcch(101) 1.000000e+07 0.000 0.000 + +! Reaction index: Chemkin #1208; RMG #244 +! Library reaction: CurranPentane +! Flux pairs: P1_44(41), R1_44(40); OH_rad(18), H2O(27); +OH_rad(18)+P1_44(41)<=>H2O(27)+R1_44(40) 5.830000e+04 2.600 2.190 + +! Reaction index: Chemkin #1209; RMG #658 +! Library reaction: CurranPentane +! Flux pairs: IC3H7(176), C3H6(177); OH_rad(18), H2O(27); +OH_rad(18)+IC3H7(176)<=>H2O(27)+C3H6(177) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #1210; RMG #3273 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CHO(73), CH2CO(107); OH_rad(18), H2O(27); +OH_rad(18)+CH2CHO(73)<=>H2O(27)+CH2CO(107) 1.200000e+13 0.000 0.000 + +! Reaction index: Chemkin #1211; RMG #3278 +! Library reaction: FFCM1(-) +! Flux pairs: CH3CO(104), CH2CO(107); OH_rad(18), H2O(27); +OH_rad(18)+CH3CO(104)<=>H2O(27)+CH2CO(107) 1.200000e+13 0.000 0.000 + +! Reaction index: Chemkin #1212; RMG #3297 +! Library reaction: NOx2018 +! Flux pairs: CH2O(86), CO(108); OH_rad(18), H_rad(19); OH_rad(18), H2O(27); +OH_rad(18)+CH2O(86)<=>H_rad(19)+H2O(27)+CO(108) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 7.000e+10 0.911 8.646 / + PLOG/ 1.000000 7.200e+10 0.892 9.310 / + PLOG/ 10.000000 8.400e+10 0.879 9.843 / + +! Reaction index: Chemkin #1213; RMG #3332 +! Library reaction: NOx2018 +! Flux pairs: C2H5(127), C2H4(103); OH_rad(18), H2O(27); +OH_rad(18)+C2H5(127)<=>H2O(27)+C2H4(103) 1.000e+00 0.000 0.000 + PLOG/ 0.001000 1.300e+19 -1.960 0.273 / + PLOG/ 0.010000 1.200e+19 -1.953 0.239 / + PLOG/ 0.100000 4.100e+19 -2.101 0.625 / + PLOG/ 1.000000 7.900e+22 -2.989 3.863 / + PLOG/ 10.000000 2.800e+24 -3.329 7.749 / + PLOG/ 100.000000 4.700e+18 -1.581 7.999 / + +! Reaction index: Chemkin #1214; RMG #4271 +! Library reaction: JetSurF2.0 +! Flux pairs: H2O(27), H2O(27); H_rad(19), H2(23); H_rad(19), H2(23); +!H_rad(19)+H_rad(19)+H2O(27)<=>H2(23)+H2O(27) 5.624000e+19 -1.250 0.000 + +! Reaction index: Chemkin #1215; RMG #4317 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(175), C3H6(177); OH_rad(18), H2O(27); +OH_rad(18)+NC3H7(175)<=>H2O(27)+C3H6(177) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #1216; RMG #4348 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(264), C4H8-1(270); OH_rad(18), H2O(27); +OH_rad(18)+PC4H9(264)<=>H2O(27)+C4H8-1(270) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #1217; RMG #16957 +! Template reaction: H_Abstraction +! Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_2(6); +! From training reaction 3104 used for C/H2/NonDeC;O_pri_rad +! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_2(6) 1.400115e+07 1.600 0.471 + +! Reaction index: Chemkin #1218; RMG #16958 +! Template reaction: H_Abstraction +! Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_1(4); +! From training reaction 3104 used for C/H2/NonDeC;O_pri_rad +! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_1(4) 1.400115e+07 1.600 0.471 + +! Reaction index: Chemkin #1219; RMG #16959 +! Template reaction: H_Abstraction +! Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_3(8) 6.700000e+01 3.475 -2.800 + +! Reaction index: Chemkin #1220; RMG #18506 +! PDep reaction: PDepNetwork #180 +! Flux pairs: 2BF(1), 2BF_radical_3(8); OH_rad(18), H2O(27); +OH_rad(18)+2BF(1)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.563e-01 -3.978e-01 -1.803e-01 -3.876e-02 / + CHEB/ 8.427e+00 2.453e-01 1.065e-01 1.558e-02 / + CHEB/ 2.627e-01 1.031e-01 3.588e-02 2.487e-03 / + CHEB/ 1.020e-01 1.424e-02 9.258e-03 4.676e-03 / + CHEB/ 7.307e-02 1.302e-02 8.287e-03 2.915e-03 / + CHEB/ 1.702e-02 4.624e-04 2.358e-03 1.731e-03 / + +! Reaction index: Chemkin #1221; RMG #23627 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), H2O(27); C8H12O2(2871), C8H10O(1422); +C8H12O2(2871)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.937e+01 -3.104e-01 -2.911e-01 3.150e-02 / + CHEB/ 2.218e+01 1.547e+00 -2.995e-02 -8.926e-02 / + CHEB/ -6.475e-01 5.017e-01 1.213e-01 -2.515e-02 / + CHEB/ -4.828e-01 8.366e-02 5.971e-02 1.639e-02 / + CHEB/ -2.132e-01 -1.037e-03 2.951e-03 1.037e-02 / + CHEB/ -6.035e-02 -1.050e-02 -9.936e-04 9.587e-04 / + +! Reaction index: Chemkin #1222; RMG #23836 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), H2O(27); C8H12O2(3210), C8H10O(1422); +C8H12O2(3210)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.746e+01 -1.010e+00 -2.993e-01 -1.115e-02 / + CHEB/ 2.217e+01 1.159e+00 1.019e-01 -2.996e-02 / + CHEB/ -1.565e-01 1.816e-01 2.923e-02 8.390e-03 / + CHEB/ -2.345e-01 2.347e-02 -4.192e-03 2.210e-02 / + CHEB/ -1.506e-01 4.393e-02 -1.905e-02 7.325e-03 / + CHEB/ -8.782e-02 5.718e-02 -7.199e-03 -4.368e-03 / + +! Reaction index: Chemkin #1223; RMG #23877 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), H2O(27); C8H12O2(2847), C8H10O(1422); +C8H12O2(2847)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.056e+01 -5.996e-01 -4.423e-01 -2.006e-02 / + CHEB/ 2.271e+01 1.597e+00 1.952e-02 -6.076e-02 / + CHEB/ -8.980e-01 3.849e-01 9.067e-02 -2.226e-02 / + CHEB/ -6.095e-01 5.803e-02 5.226e-02 1.571e-02 / + CHEB/ -3.190e-01 2.308e-02 1.036e-02 1.091e-02 / + CHEB/ -1.392e-01 1.803e-02 4.746e-03 -6.160e-04 / + +! Reaction index: Chemkin #1224; RMG #23918 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), H2O(27); C8H12O2(3189), C8H10O(1422); +C8H12O2(3189)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.905e+00 9.010e-01 -2.768e-01 -1.398e-02 / + CHEB/ 9.219e+00 1.013e+00 1.459e-01 -3.517e-02 / + CHEB/ -4.170e-01 6.330e-02 6.539e-02 4.499e-03 / + CHEB/ -2.389e-01 -6.850e-02 2.128e-02 2.080e-02 / + CHEB/ -1.091e-01 -1.868e-02 -4.977e-03 8.387e-03 / + CHEB/ -5.546e-02 2.306e-02 -2.538e-03 -2.689e-03 / + +! Reaction index: Chemkin #1225; RMG #23959 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), H2O(27); C8H12O2(3601), C8H10O(1422); +C8H12O2(3601)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.443e+01 8.290e-01 -2.918e-01 -1.456e-02 / + CHEB/ 1.376e+01 1.005e+00 1.334e-01 -3.656e-02 / + CHEB/ -3.460e-01 9.202e-02 6.345e-02 9.123e-04 / + CHEB/ -3.248e-01 -5.207e-02 2.628e-02 1.760e-02 / + CHEB/ -2.017e-01 -1.736e-02 2.012e-04 8.862e-03 / + CHEB/ -8.138e-02 1.896e-02 -1.821e-03 -9.979e-04 / + +! Reaction index: Chemkin #1226; RMG #24116 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), H2O(27); C8H12O2(3525), C8H10O(1422); +C8H12O2(3525)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.826e+01 9.307e-01 -1.945e-01 -4.396e-04 / + CHEB/ 2.220e+01 7.993e-01 6.731e-03 -5.556e-02 / + CHEB/ -3.200e-01 1.670e-01 6.339e-02 2.454e-03 / + CHEB/ -1.222e-01 -4.573e-02 3.497e-02 1.623e-02 / + CHEB/ -8.471e-02 -2.526e-02 5.664e-03 7.685e-03 / + CHEB/ -9.428e-02 1.988e-02 -2.031e-04 -1.479e-04 / + +! Reaction index: Chemkin #1227; RMG #25475 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), H2O(27); C8H12O2(4192), C8H10O(1422); +C8H12O2(4192)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.928e+01 -4.431e-01 -3.995e-01 4.075e-02 / + CHEB/ 2.279e+01 1.367e+00 -7.371e-02 -8.523e-02 / + CHEB/ -3.186e-01 2.616e-01 1.023e-01 -2.046e-02 / + CHEB/ -2.589e-01 -5.343e-02 5.096e-02 1.651e-02 / + CHEB/ -1.404e-01 -7.035e-03 1.394e-04 8.265e-03 / + CHEB/ -9.064e-02 5.113e-02 -3.493e-03 -3.576e-03 / + +! Reaction index: Chemkin #1228; RMG #54386 +! PDep reaction: PDepNetwork #737 +! Flux pairs: C8H13O2(2655), H2O(27); C8H13O2(2655), 2BF_radical_3(8); +C8H13O2(2655)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.153e+01 1.434e+00 -2.267e-01 -3.344e-02 / + CHEB/ 1.768e+01 2.034e-01 9.285e-02 1.110e-02 / + CHEB/ -3.218e-01 1.922e-01 4.935e-02 -6.911e-03 / + CHEB/ -1.718e-01 7.819e-02 1.947e-02 6.358e-04 / + CHEB/ -9.255e-02 3.545e-02 1.330e-02 2.227e-03 / + CHEB/ -4.336e-02 1.957e-03 5.891e-03 2.734e-03 / + +! Reaction index: Chemkin #1229; RMG #55337 +! PDep reaction: PDepNetwork #215 +! Flux pairs: C8H13O2(2658), H2O(27); C8H13O2(2658), 2BF_radical_3(8); +C8H13O2(2658)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.013e+01 -2.779e-01 -4.250e-01 -4.836e-02 / + CHEB/ 1.950e+01 1.185e+00 7.354e-02 9.391e-03 / + CHEB/ 1.273e-01 4.132e-01 1.931e-02 -2.879e-02 / + CHEB/ -1.084e-01 1.578e-01 4.201e-02 -1.306e-02 / + CHEB/ -8.566e-02 1.076e-01 3.821e-02 -1.172e-03 / + CHEB/ -6.368e-02 3.450e-02 2.026e-02 2.755e-03 / + +! Reaction index: Chemkin #1230; RMG #55421 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), H2O(27); C8H13O2(2841), 2BF_radical_3(8); +C8H13O2(2841)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.971e+01 9.803e-02 -2.822e-01 -2.950e-02 / + CHEB/ 1.929e+01 8.507e-01 -1.150e-02 1.209e-02 / + CHEB/ 7.259e-02 3.690e-01 1.059e-02 -2.630e-02 / + CHEB/ -9.920e-02 1.640e-01 2.763e-02 -1.262e-02 / + CHEB/ -1.008e-01 1.010e-01 2.674e-02 -2.197e-03 / + CHEB/ -7.284e-02 3.582e-02 1.727e-02 1.704e-04 / + +! Reaction index: Chemkin #1231; RMG #55795 +! PDep reaction: PDepNetwork #738 +! Flux pairs: C8H13O2(2692), H2O(27); C8H13O2(2692), 2BF_radical_3(8); +C8H13O2(2692)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.566e+01 1.580e+00 -1.975e-01 -4.911e-02 / + CHEB/ 1.824e+01 2.331e-01 1.024e-01 1.592e-02 / + CHEB/ 2.371e-02 9.544e-02 3.229e-02 1.081e-03 / + CHEB/ -1.470e-01 2.662e-02 1.571e-02 6.999e-03 / + CHEB/ -1.005e-01 2.318e-02 1.369e-02 5.062e-03 / + CHEB/ -2.121e-02 3.503e-03 3.976e-03 2.344e-03 / + +! Reaction index: Chemkin #1232; RMG #56177 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C8H13O2(10272), H2O(27); C8H13O2(10272), 2BF_radical_3(8); +C8H13O2(10272)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.610e+01 4.014e-01 -2.366e-01 -2.699e-02 / + CHEB/ 1.649e+01 1.052e+00 -9.109e-03 1.098e-03 / + CHEB/ 6.760e-02 3.295e-01 5.544e-02 -3.097e-02 / + CHEB/ -1.745e-02 6.306e-02 6.454e-02 -5.884e-03 / + CHEB/ 5.170e-02 3.382e-02 3.194e-02 1.037e-02 / + CHEB/ 3.072e-03 1.053e-02 8.769e-03 7.850e-03 / + +! Reaction index: Chemkin #1233; RMG #62366 +! PDep reaction: PDepNetwork #798 +! Flux pairs: C8H10O(1422), C7H12O(3335); H2O(27), CO(108); +H2O(27)+C8H10O(1422)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.442e+01 -2.421e+00 -2.710e-01 -1.060e-02 / + CHEB/ 2.787e+01 1.208e+00 9.966e-02 -2.190e-02 / + CHEB/ 3.523e-01 2.890e-01 1.478e-03 2.911e-02 / + CHEB/ -4.589e-01 1.123e-01 -3.186e-02 6.999e-03 / + CHEB/ -2.653e-01 7.534e-02 -8.256e-04 -1.368e-02 / + CHEB/ -6.529e-02 4.145e-02 2.377e-02 -5.798e-03 / + +! Reaction index: Chemkin #1234; RMG #62077 +! Template reaction: Disproportionation +! Flux pairs: OH_rad(18), H2O(27); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +OH_rad(18)+PB8(20)<=>H2O(27)+2BF(1) 1.707650e+13 0.000 0.000 + +! Reaction index: Chemkin #1235; RMG #62078 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+PB9(21)<=>H2O(27)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1236; RMG #62079 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+PB10(22)<=>H2O(27)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1237; RMG #62080 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+C8H13O(1335)<=>H2O(27)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1238; RMG #62264 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+2BF_radical_3(8)<=>H2O(27)+C8H10O(1422) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1239; RMG #62265 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+2BF_radical_2(6)<=>H2O(27)+C8H10O(1422) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1240; RMG #62361 +! PDep reaction: PDepNetwork #798 +! Flux pairs: H2O(27), C8H12O2(3461); C8H10O(1422), C8H12O2(3461); +H2O(27)+C8H10O(1422)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.666e+01 7.414e-01 -3.952e-01 -6.210e-02 / + CHEB/ 2.132e+01 1.113e+00 2.204e-01 -9.305e-03 / + CHEB/ -3.261e-01 -2.073e-02 4.372e-02 8.003e-03 / + CHEB/ -4.021e-01 -7.297e-02 1.532e-02 2.170e-02 / + CHEB/ -2.335e-01 4.886e-03 -2.719e-04 8.170e-03 / + CHEB/ -1.133e-01 3.310e-02 1.911e-03 -3.973e-03 / + +! Reaction index: Chemkin #1241; RMG #62363 +! PDep reaction: PDepNetwork #798 +! Flux pairs: H2O(27), C8H12O2(3585); C8H10O(1422), C8H12O2(3585); +H2O(27)+C8H10O(1422)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.287e+01 1.164e+00 -2.022e-01 3.343e-03 / + CHEB/ 2.355e+01 8.293e-01 9.879e-02 -5.518e-02 / + CHEB/ 4.539e-01 4.078e-02 9.061e-02 2.229e-02 / + CHEB/ -1.504e-01 -8.713e-02 5.729e-04 2.413e-02 / + CHEB/ -1.373e-01 -9.890e-03 -1.667e-02 1.782e-04 / + CHEB/ -7.327e-02 2.692e-02 2.325e-03 -5.595e-03 / + +! Reaction index: Chemkin #1242; RMG #62364 +! PDep reaction: PDepNetwork #798 +! Flux pairs: C8H10O(1422), 2BF_radical_3(8); H2O(27), OH_rad(18); +H2O(27)+C8H10O(1422)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.904e+01 -7.666e-01 -2.385e-01 -1.360e-02 / + CHEB/ 2.546e+01 7.884e-01 1.690e-01 -3.354e-02 / + CHEB/ 2.504e-01 -2.982e-03 6.174e-02 2.429e-02 / + CHEB/ -1.568e-01 -6.822e-02 -7.224e-03 1.966e-02 / + CHEB/ -1.218e-01 -3.323e-03 -1.205e-02 -2.923e-03 / + CHEB/ -6.475e-02 2.353e-02 5.365e-03 -4.138e-03 / + +! Reaction index: Chemkin #1243; RMG #62365 +! PDep reaction: PDepNetwork #798 +! Flux pairs: C8H10O(1422), C8H11O(14); H2O(27), OH_rad(18); +H2O(27)+C8H10O(1422)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.278e+01 -4.105e-01 -2.136e-01 -6.457e-02 / + CHEB/ 3.337e+01 4.305e-01 2.038e-01 4.421e-02 / + CHEB/ -7.706e-01 -3.304e-02 9.750e-04 1.427e-02 / + CHEB/ -3.598e-01 -2.962e-02 -1.442e-02 -1.723e-03 / + CHEB/ -1.913e-01 1.106e-02 3.513e-03 -7.990e-04 / + CHEB/ -7.198e-02 1.479e-02 7.857e-03 2.003e-03 / + +! Reaction index: Chemkin #1244; RMG #75525 +! PDep reaction: PDepNetwork #510 +! Flux pairs: C8H10O(8231), C8H10O(1422); +C8H10O(8231)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.584e+01 1.290e+00 -4.597e-01 -5.109e-02 / + CHEB/ 2.232e+01 1.339e+00 1.144e-01 -4.439e-02 / + CHEB/ -1.087e+00 2.863e-01 6.289e-02 -1.185e-02 / + CHEB/ -5.604e-01 3.009e-02 4.184e-02 2.228e-02 / + CHEB/ -2.199e-01 1.665e-02 8.305e-03 1.332e-02 / + CHEB/ -8.290e-02 3.178e-02 -3.651e-03 5.331e-04 / + +! Reaction index: Chemkin #1245; RMG #62947 +! PDep reaction: PDepNetwork #98 +! Flux pairs: C8H10O(1422), C8H10O(8367); +C8H10O(1422)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.358e+01 -1.237e+00 -3.619e-01 -7.969e-02 / + CHEB/ 2.187e+01 1.898e+00 -1.370e-01 9.022e-03 / + CHEB/ 4.152e-01 6.635e-01 -8.722e-02 -1.140e-02 / + CHEB/ -4.354e-01 9.939e-02 5.648e-02 5.484e-03 / + CHEB/ -3.672e-01 -7.063e-03 6.110e-02 7.655e-03 / + CHEB/ -1.176e-01 5.873e-02 8.332e-03 -1.500e-03 / + +! Reaction index: Chemkin #1246; RMG #6271 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1346); +2BF(1)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.807e+01 8.844e-02 -3.133e-01 5.277e-02 / + CHEB/ 3.995e+01 1.440e+00 1.066e-01 -8.526e-02 / + CHEB/ -6.719e-01 6.710e-01 2.485e-01 3.868e-02 / + CHEB/ -1.265e-01 4.869e-02 4.190e-02 -3.605e-03 / + CHEB/ 1.613e-01 -1.448e-01 -7.828e-02 -3.164e-02 / + CHEB/ 1.637e-01 -1.281e-01 -5.850e-02 -6.625e-03 / + +! Reaction index: Chemkin #1247; RMG #63537 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(14); +C8H11O(1346)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.462e+00 1.237e+00 -2.778e-01 4.288e-02 / + CHEB/ 4.290e+00 1.193e+00 -9.550e-02 -4.626e-02 / + CHEB/ -8.211e-01 6.082e-01 2.838e-02 -4.852e-02 / + CHEB/ -4.676e-01 3.073e-01 3.180e-02 -1.596e-02 / + CHEB/ -2.283e-01 1.146e-01 2.552e-02 -8.959e-04 / + CHEB/ -8.190e-02 7.537e-03 2.119e-02 2.295e-03 / + +! Reaction index: Chemkin #1248; RMG #63775 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), 2BF_radical_0(2); +C8H11O(1346)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.648e+00 7.017e-01 -6.788e-01 2.327e-03 / + CHEB/ 6.546e+00 1.586e+00 4.085e-02 -7.421e-02 / + CHEB/ -5.907e-01 7.022e-01 1.440e-01 -4.823e-02 / + CHEB/ -4.239e-01 3.176e-01 8.099e-02 -1.211e-02 / + CHEB/ -1.591e-01 6.809e-02 3.340e-02 7.416e-03 / + CHEB/ -4.530e-02 -3.374e-02 1.711e-02 9.050e-03 / + +! Reaction index: Chemkin #1249; RMG #63776 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), 2BF_radical_1(4); +C8H11O(1346)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.234e+00 9.693e-01 -4.528e-01 -5.592e-03 / + CHEB/ 4.751e+00 1.478e+00 3.814e-02 -2.304e-02 / + CHEB/ -7.354e-01 5.638e-01 3.796e-02 -3.567e-02 / + CHEB/ -4.150e-01 3.059e-01 3.993e-02 -1.476e-02 / + CHEB/ -2.213e-01 1.270e-01 3.533e-02 2.019e-03 / + CHEB/ -9.446e-02 5.407e-03 2.156e-02 3.636e-03 / + +! Reaction index: Chemkin #1250; RMG #63777 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), 2BF_radical_2(6); +C8H11O(1346)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.926e-01 5.520e-02 -1.661e-01 7.461e-02 / + CHEB/ 5.016e+00 1.414e+00 -2.369e-01 -3.638e-02 / + CHEB/ -8.029e-01 7.546e-01 -3.112e-02 -5.095e-02 / + CHEB/ -4.364e-01 3.761e-01 8.886e-03 -1.274e-02 / + CHEB/ -1.824e-01 1.624e-01 1.867e-02 -6.929e-03 / + CHEB/ -6.756e-02 3.362e-02 2.023e-02 -5.198e-03 / + +! Reaction index: Chemkin #1251; RMG #63778 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), 2BF_radical_3(8); +C8H11O(1346)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.126e-01 -2.090e-01 -3.708e-01 3.357e-02 / + CHEB/ 5.343e+00 1.833e+00 -1.792e-01 -5.101e-02 / + CHEB/ -6.874e-01 7.700e-01 5.156e-02 -5.403e-02 / + CHEB/ -3.160e-01 2.747e-01 6.326e-02 -1.229e-02 / + CHEB/ -1.184e-01 8.598e-02 2.214e-02 8.214e-03 / + CHEB/ -6.523e-02 2.062e-02 3.114e-03 6.285e-03 / + +! Reaction index: Chemkin #1252; RMG #63779 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(10); +C8H11O(1346)(+M)<=>C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.784e+00 1.481e+00 -4.437e-01 -1.118e-02 / + CHEB/ 6.487e+00 1.370e+00 1.089e-02 -3.394e-02 / + CHEB/ -6.640e-01 5.502e-01 1.141e-01 -3.577e-02 / + CHEB/ -3.748e-01 2.112e-01 5.885e-02 -7.747e-03 / + CHEB/ -9.638e-02 3.958e-02 2.010e-02 2.291e-03 / + CHEB/ -2.781e-02 -2.393e-02 1.437e-02 4.627e-03 / + +! Reaction index: Chemkin #1253; RMG #63780 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(12); +C8H11O(1346)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.523e+00 -3.842e-01 -1.979e-01 2.753e-03 / + CHEB/ 8.699e+00 2.913e+00 -2.144e-01 -1.208e-01 / + CHEB/ 1.097e-02 7.102e-01 -7.032e-02 -4.016e-03 / + CHEB/ -3.196e-01 -1.958e-02 3.718e-02 6.494e-02 / + CHEB/ -1.244e-01 2.339e-02 8.994e-02 5.251e-03 / + CHEB/ -4.829e-02 2.025e-02 3.536e-02 -2.946e-02 / + +! Reaction index: Chemkin #1254; RMG #9065 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C8H11O(1346); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.455e+01 -1.105e+00 -7.364e-02 3.853e-02 / + CHEB/ 1.725e+01 1.108e+00 5.275e-02 -1.692e-02 / + CHEB/ -1.376e-02 2.868e-01 5.764e-02 -3.051e-02 / + CHEB/ 3.240e-01 -1.788e-01 -1.501e-02 -1.030e-02 / + CHEB/ 6.984e-02 -1.793e-01 -4.096e-02 1.308e-02 / + CHEB/ -1.093e-01 -1.712e-02 -9.231e-04 1.388e-02 / + +! Reaction index: Chemkin #1255; RMG #9363 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1346); +C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.282e+01 1.161e-01 -4.089e-01 -2.383e-02 / + CHEB/ 2.320e+01 1.632e+00 2.883e-01 1.762e-02 / + CHEB/ -6.187e-01 3.373e-01 1.040e-01 4.468e-04 / + CHEB/ 4.345e-02 -6.618e-03 3.121e-02 -1.016e-02 / + CHEB/ 1.863e-01 -1.482e-02 -7.635e-03 -6.142e-03 / + CHEB/ 1.215e-01 -2.626e-02 -2.266e-02 -4.217e-03 / + +! Reaction index: Chemkin #1256; RMG #9531 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1346); +C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.302e+01 9.186e-01 -7.782e-02 4.082e-02 / + CHEB/ 1.443e+01 1.094e+00 5.929e-02 -2.054e-02 / + CHEB/ 4.674e-01 2.710e-01 5.474e-02 -3.097e-02 / + CHEB/ 2.936e-01 -1.791e-01 -1.545e-02 -7.390e-03 / + CHEB/ 3.041e-02 -1.749e-01 -3.918e-02 1.363e-02 / + CHEB/ -7.041e-02 -1.429e-02 -9.216e-04 1.220e-02 / + +! Reaction index: Chemkin #1257; RMG #10822 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1346); +C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.373e+00 6.206e-01 -2.535e-01 -8.642e-03 / + CHEB/ 7.260e+00 1.172e+00 1.171e-01 -6.405e-03 / + CHEB/ -1.529e-01 2.927e-01 9.575e-02 -1.257e-02 / + CHEB/ 8.448e-02 -1.238e-02 5.770e-02 6.894e-03 / + CHEB/ 1.952e-01 -4.055e-02 -2.021e-03 1.074e-02 / + CHEB/ 1.719e-01 -3.077e-02 -2.544e-02 -1.727e-03 / + +! Reaction index: Chemkin #1258; RMG #11481 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1346); +C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.747e+01 3.559e-01 -3.116e-01 -3.126e-02 / + CHEB/ 2.051e+01 9.427e-01 4.544e-02 7.076e-03 / + CHEB/ -1.391e+00 3.012e-01 5.904e-02 -1.953e-02 / + CHEB/ -6.204e-01 7.557e-02 6.069e-02 -5.480e-03 / + CHEB/ -3.155e-01 4.966e-02 2.933e-02 9.670e-03 / + CHEB/ -1.324e-01 3.844e-02 6.788e-03 6.439e-03 / + +! Reaction index: Chemkin #1259; RMG #12161 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1346); +C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.443e+01 7.119e-01 -1.585e-01 2.552e-02 / + CHEB/ 1.455e+01 8.331e-01 -4.492e-02 -3.653e-02 / + CHEB/ -1.338e+00 3.165e-01 7.219e-02 -2.647e-02 / + CHEB/ -5.815e-01 4.762e-02 6.951e-02 2.196e-03 / + CHEB/ -2.250e-01 3.607e-03 1.908e-02 1.315e-02 / + CHEB/ -6.050e-02 9.812e-03 -2.908e-03 5.487e-03 / + +! Reaction index: Chemkin #1260; RMG #63781 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(1442); +C8H11O(1346)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.547e+00 -2.290e-01 -2.535e-01 8.477e-02 / + CHEB/ 6.106e+00 1.542e+00 -1.978e-01 -5.384e-02 / + CHEB/ -4.335e-01 7.758e-01 -2.624e-02 -5.512e-02 / + CHEB/ -3.736e-01 3.950e-01 9.074e-03 -1.718e-02 / + CHEB/ -2.228e-01 1.677e-01 2.214e-02 -4.419e-03 / + CHEB/ -1.035e-01 3.387e-02 2.268e-02 -2.143e-03 / + +! Reaction index: Chemkin #1261; RMG #63782 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(1433); +C8H11O(1346)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.555e-01 -4.959e-01 -4.346e-01 1.889e-02 / + CHEB/ 4.796e+00 1.658e+00 -1.565e-01 -4.305e-02 / + CHEB/ -8.586e-01 8.560e-01 1.356e-02 -4.678e-02 / + CHEB/ -4.108e-01 4.396e-01 3.575e-02 -1.152e-02 / + CHEB/ -1.746e-01 1.609e-01 2.426e-02 -2.464e-03 / + CHEB/ -8.100e-02 1.444e-02 1.713e-02 -1.925e-03 / + +! Reaction index: Chemkin #1262; RMG #14755 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(1346), C8H12O(1339); +! Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(1346)<=>O2(16)+C8H12O(1339) 6.080974e-02 4.001 0.885 + +! Reaction index: Chemkin #1263; RMG #14793 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1346); +C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.487e+01 6.041e-01 -1.640e-01 3.009e-02 / + CHEB/ 2.800e+01 7.058e-01 -7.556e-02 -2.831e-02 / + CHEB/ -1.533e+00 2.901e-01 4.544e-02 -2.972e-02 / + CHEB/ -5.531e-01 7.764e-02 5.877e-02 -7.333e-03 / + CHEB/ -2.494e-01 3.885e-02 2.160e-02 6.266e-03 / + CHEB/ -1.322e-01 3.245e-02 2.354e-03 3.875e-03 / + +! Reaction index: Chemkin #1264; RMG #63786 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), C5H5O(1326); +C8H11O(1346)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.594e+00 -8.239e-01 -4.548e-01 -9.467e-03 / + CHEB/ 5.424e+00 1.614e+00 6.031e-02 -2.991e-02 / + CHEB/ -6.358e-01 5.486e-01 6.264e-02 -3.837e-02 / + CHEB/ -2.848e-01 2.544e-01 5.601e-02 -1.174e-02 / + CHEB/ -9.067e-02 8.229e-02 4.028e-02 6.696e-03 / + CHEB/ -3.410e-02 -2.130e-02 2.037e-02 6.854e-03 / + +! Reaction index: Chemkin #1265; RMG #16703 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1346); +C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.957e+01 -6.797e-01 -3.463e-01 6.159e-02 / + CHEB/ 2.763e+01 1.116e+00 -2.899e-02 -4.176e-02 / + CHEB/ -1.229e+00 6.830e-01 3.990e-02 -3.268e-02 / + CHEB/ -4.982e-01 1.498e-01 1.097e-01 -7.066e-03 / + CHEB/ -1.838e-01 7.287e-02 5.192e-02 4.941e-03 / + CHEB/ -2.951e-02 7.719e-02 7.577e-03 4.820e-03 / + +! Reaction index: Chemkin #1266; RMG #21956 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(1346); +C8H12O2(3210)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.820e+01 4.677e-01 -1.233e-01 1.331e-02 / + CHEB/ 3.872e+01 6.736e-01 -8.343e-02 -1.229e-02 / + CHEB/ -1.514e+00 3.688e-01 -9.674e-03 -1.426e-02 / + CHEB/ -2.425e-01 8.543e-02 4.925e-02 -1.788e-02 / + CHEB/ -1.950e-01 2.243e-02 3.037e-02 2.001e-03 / + CHEB/ -1.293e-01 1.727e-02 5.091e-03 5.261e-03 / + +! Reaction index: Chemkin #1267; RMG #21991 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(1346); +C8H12O2(2847)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.173e+01 1.989e+00 -7.254e-03 -3.896e-03 / + CHEB/ 4.030e+01 7.053e-03 4.969e-03 2.836e-03 / + CHEB/ -7.340e-01 5.016e-03 3.370e-03 1.771e-03 / + CHEB/ -2.847e-01 -1.652e-03 -1.298e-03 -8.630e-04 / + CHEB/ -2.381e-01 2.208e-03 1.407e-03 6.708e-04 / + CHEB/ -8.826e-02 -7.706e-04 -4.829e-04 -2.129e-04 / + +! Reaction index: Chemkin #1268; RMG #22026 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(1346); +C8H12O2(2871)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.286e+01 1.954e+00 -2.998e-02 -1.482e-02 / + CHEB/ 4.167e+01 -4.271e-02 -2.693e-02 -1.252e-02 / + CHEB/ -1.526e+00 1.177e-02 8.130e-03 4.409e-03 / + CHEB/ -6.510e-01 3.195e-02 2.024e-02 9.406e-03 / + CHEB/ -2.886e-01 2.754e-02 1.711e-02 7.683e-03 / + CHEB/ -7.840e-02 5.744e-03 3.183e-03 1.105e-03 / + +! Reaction index: Chemkin #1269; RMG #22838 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(1346); +C8H12O2(3189)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.040e+01 1.989e+00 -7.445e-03 -4.100e-03 / + CHEB/ 2.642e+01 1.021e-02 7.020e-03 3.849e-03 / + CHEB/ -1.419e+00 3.355e-03 2.318e-03 1.283e-03 / + CHEB/ -1.172e-01 -4.272e-03 -2.915e-03 -1.574e-03 / + CHEB/ -1.012e-01 2.312e-03 1.567e-03 8.339e-04 / + CHEB/ -6.713e-02 -1.529e-04 -9.977e-05 -4.895e-05 / + +! Reaction index: Chemkin #1270; RMG #23071 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(1346); +C8H12O2(3601)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.600e+01 1.989e+00 -7.826e-03 -4.309e-03 / + CHEB/ 3.154e+01 1.034e-02 7.104e-03 3.892e-03 / + CHEB/ -1.198e+00 3.645e-03 2.517e-03 1.393e-03 / + CHEB/ -2.059e-01 -4.149e-03 -2.827e-03 -1.523e-03 / + CHEB/ -2.312e-01 2.464e-03 1.670e-03 8.895e-04 / + CHEB/ -1.134e-01 -2.000e-04 -1.320e-04 -6.644e-05 / + +! Reaction index: Chemkin #1271; RMG #24498 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(1346); +C8H12O2(3525)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.419e+01 1.683e+00 -1.812e-01 -6.761e-02 / + CHEB/ 4.126e+01 2.039e-01 9.927e-02 2.067e-02 / + CHEB/ -1.615e+00 -6.076e-03 7.569e-03 1.242e-02 / + CHEB/ -5.528e-01 1.543e-03 3.455e-03 4.292e-03 / + CHEB/ -2.396e-01 3.341e-02 1.834e-02 6.203e-03 / + CHEB/ -1.255e-01 1.672e-02 9.443e-03 3.215e-03 / + +! Reaction index: Chemkin #1272; RMG #25755 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(1346); +C8H12O2(4192)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.847e+01 1.581e+00 -2.274e-01 -7.550e-02 / + CHEB/ 4.212e+01 4.974e-02 2.852e-02 7.907e-03 / + CHEB/ -1.894e+00 -9.561e-02 -3.408e-02 3.883e-03 / + CHEB/ -6.342e-01 -6.963e-03 -1.649e-03 1.607e-03 / + CHEB/ -4.278e-01 7.191e-02 3.491e-02 7.807e-03 / + CHEB/ -2.013e-01 5.453e-02 2.503e-02 4.439e-03 / + +! Reaction index: Chemkin #1273; RMG #47130 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), C8H12O(1339); C8H11O(1346), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(1346)+PB8(20)<=>2BF(1)+C8H12O(1339) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1274; RMG #47137 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), C8H12O(1339); C8H11O(1346), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(1346)+PB9(21)<=>2BF(1)+C8H12O(1339) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1275; RMG #47144 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), C8H12O(1339); C8H11O(1346), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(1346)+PB10(22)<=>2BF(1)+C8H12O(1339) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1276; RMG #47151 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), C8H12O(1339); C8H11O(1346), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C8H11O(1346)+C8H13O(1335)<=>2BF(1)+C8H12O(1339) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1277; RMG #57437 +! PDep reaction: PDepNetwork #760 +! Flux pairs: C7H12O(3335), C8H11O(1346); CO(108), OH_rad(18); +CO(108)+C7H12O(3335)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.449e+01 -1.361e+00 -1.203e-01 1.079e-02 / + CHEB/ 4.082e+01 8.853e-01 -5.037e-02 -2.398e-02 / + CHEB/ -9.772e-01 4.096e-01 3.227e-02 -1.550e-02 / + CHEB/ -1.665e-01 2.441e-02 7.523e-02 -7.938e-03 / + CHEB/ -1.041e-01 -3.851e-02 2.884e-02 1.266e-02 / + CHEB/ -3.814e-02 -9.913e-03 -5.536e-03 9.017e-03 / + +! Reaction index: Chemkin #1278; RMG #62654 +! PDep reaction: PDepNetwork #798 +! Flux pairs: C8H10O(1422), C8H11O(1346); H2O(27), OH_rad(18); +H2O(27)+C8H10O(1422)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.939e+01 -2.400e-01 -1.347e-01 -4.780e-02 / + CHEB/ 3.902e+01 2.739e-01 1.448e-01 4.294e-02 / + CHEB/ -1.224e+00 -2.032e-02 -1.108e-03 8.985e-03 / + CHEB/ -1.746e-01 -3.368e-02 -1.985e-02 -7.316e-03 / + CHEB/ -1.453e-01 1.256e-02 5.185e-03 2.224e-05 / + CHEB/ -8.585e-02 8.703e-03 5.752e-03 2.647e-03 / + +! Reaction index: Chemkin #1279; RMG #9179 +! PDep reaction: PDepNetwork #28 +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1730); +2BF(1)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.448e+01 1.351e+00 -2.792e-01 -4.807e-02 / + CHEB/ 4.188e+01 3.756e-01 1.083e-01 -2.346e-02 / + CHEB/ -1.060e+00 1.198e-01 7.452e-02 2.663e-02 / + CHEB/ -4.550e-01 2.952e-02 2.148e-02 1.147e-02 / + CHEB/ -5.012e-02 -1.919e-02 -1.510e-02 -6.579e-03 / + CHEB/ 5.347e-02 -3.164e-02 -1.443e-02 -3.015e-03 / + +! Reaction index: Chemkin #1280; RMG #9223 +! PDep reaction: PDepNetwork #74 +! Flux pairs: C5H5O(1326), C8H11O(1730); NC3H7(175), H_rad(19); +NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.006e+01 -5.031e-01 -2.079e-01 -2.946e-02 / + CHEB/ 1.848e+01 5.154e-01 1.776e-01 -4.594e-03 / + CHEB/ -1.036e+00 1.710e-02 3.255e-02 2.168e-02 / + CHEB/ -1.432e-01 -8.635e-02 -3.062e-02 1.872e-03 / + CHEB/ 1.850e-02 -1.688e-02 -1.635e-02 -8.652e-03 / + CHEB/ -3.739e-02 1.883e-02 5.531e-03 -2.045e-03 / + +! Reaction index: Chemkin #1281; RMG #9298 +! PDep reaction: PDepNetwork #80 +! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1730); +C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.516e+01 1.492e+00 -2.116e-01 -3.087e-02 / + CHEB/ 2.547e+01 4.945e-01 1.700e-01 -5.342e-03 / + CHEB/ -6.593e-01 2.942e-02 3.556e-02 2.023e-02 / + CHEB/ -1.156e-01 -6.784e-02 -2.161e-02 4.131e-03 / + CHEB/ -8.551e-03 -1.909e-02 -1.442e-02 -5.973e-03 / + CHEB/ -2.417e-02 1.244e-02 2.388e-03 -2.629e-03 / + +! Reaction index: Chemkin #1282; RMG #9652 +! PDep reaction: PDepNetwork #83 +! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1730); +C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.851e+01 1.523e+00 -2.009e-01 -3.083e-02 / + CHEB/ 1.553e+01 4.925e-01 1.750e-01 -7.484e-04 / + CHEB/ -5.271e-01 6.350e-03 2.610e-02 1.971e-02 / + CHEB/ -1.694e-01 -7.688e-02 -2.906e-02 3.624e-04 / + CHEB/ -2.605e-02 -1.770e-02 -1.534e-02 -7.790e-03 / + CHEB/ 1.049e-02 1.362e-02 3.475e-03 -2.218e-03 / + +! Reaction index: Chemkin #1283; RMG #9676 +! Template reaction: H_Abstraction +! Flux pairs: O2(16), hydroperoxyl(17); C8H12O(1334), C8H11O(1730); +! From training reaction 241 used for CO/H/Cs;O2b +! Exact match found for rate rule [CO/H/Cs;O2b] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +! Ea raised from 170.0 to 172.0 kJ/mol to match endothermicity of reaction. +O2(16)+C8H12O(1334)<=>hydroperoxyl(17)+C8H11O(1730) 1.200000e+05 2.500 41.101 + +! Reaction index: Chemkin #1284; RMG #9752 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), C8H12O(1334); C8H11O(1730), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(1730)+PB8(20)<=>2BF(1)+C8H12O(1334) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1285; RMG #9759 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), C8H12O(1334); C8H11O(1730), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(1730)+PB9(21)<=>2BF(1)+C8H12O(1334) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1286; RMG #9766 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), C8H12O(1334); C8H11O(1730), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(1730)+PB10(22)<=>2BF(1)+C8H12O(1334) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1287; RMG #9773 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), C8H12O(1334); C8H11O(1730), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C8H11O(1730)+C8H13O(1335)<=>2BF(1)+C8H12O(1334) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1288; RMG #10779 +! PDep reaction: PDepNetwork #96 +! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1730); +C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.357e+00 1.626e+00 -1.779e-01 -4.146e-02 / + CHEB/ 9.831e+00 4.153e-01 1.738e-01 1.901e-02 / + CHEB/ -3.340e-02 -4.453e-02 -9.116e-04 1.544e-02 / + CHEB/ -2.763e-02 -5.893e-02 -3.070e-02 -7.503e-03 / + CHEB/ -2.768e-03 3.496e-03 -3.655e-03 -5.555e-03 / + CHEB/ 8.655e-04 1.494e-02 7.940e-03 1.895e-03 / + +! Reaction index: Chemkin #1289; RMG #11439 +! PDep reaction: PDepNetwork #100 +! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1730); +C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.428e+01 1.426e+00 -2.896e-01 -8.271e-02 / + CHEB/ 2.435e+01 5.853e-01 2.649e-01 4.780e-02 / + CHEB/ -3.763e-01 -3.593e-02 6.026e-03 2.001e-02 / + CHEB/ -1.829e-01 -5.457e-02 -2.680e-02 -4.301e-03 / + CHEB/ -1.384e-01 1.430e-02 2.473e-03 -2.487e-03 / + CHEB/ -8.291e-02 1.919e-02 9.871e-03 2.430e-03 / + +! Reaction index: Chemkin #1290; RMG #12250 +! PDep reaction: PDepNetwork #113 +! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1730); +C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.196e+01 1.480e+00 -2.647e-01 -7.710e-02 / + CHEB/ 1.846e+01 5.706e-01 2.625e-01 5.208e-02 / + CHEB/ -4.749e-01 -6.309e-02 -8.952e-03 1.506e-02 / + CHEB/ -1.702e-01 -5.952e-02 -3.100e-02 -7.716e-03 / + CHEB/ -4.380e-02 1.407e-02 2.907e-03 -2.605e-03 / + CHEB/ -1.205e-02 1.736e-02 9.555e-03 2.803e-03 / + +! Reaction index: Chemkin #1291; RMG #14934 +! PDep reaction: PDepNetwork #126 +! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1730); +C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.062e+01 1.585e-01 -4.435e-01 -4.561e-02 / + CHEB/ 3.329e+01 1.279e+00 2.053e-01 1.332e-02 / + CHEB/ -5.794e-01 2.158e-01 3.802e-02 -1.313e-02 / + CHEB/ -2.817e-01 -9.363e-03 3.024e-02 -1.159e-02 / + CHEB/ -1.505e-01 4.236e-02 2.166e-02 6.067e-03 / + CHEB/ -9.032e-02 4.642e-02 1.082e-02 6.365e-03 / + +! Reaction index: Chemkin #1292; RMG #16793 +! PDep reaction: PDepNetwork #178 +! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1730); +C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.726e+01 2.013e-01 -5.030e-01 -4.344e-02 / + CHEB/ 3.143e+01 7.455e-01 2.797e-01 3.503e-02 / + CHEB/ -5.515e-01 3.245e-01 -5.861e-02 -1.130e-02 / + CHEB/ -1.984e-01 9.001e-03 -5.133e-03 -1.644e-02 / + CHEB/ -9.106e-02 3.609e-02 3.560e-02 -1.103e-02 / + CHEB/ -5.331e-02 4.416e-02 1.586e-02 4.399e-03 / + +! Reaction index: Chemkin #1293; RMG #64094 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(14); +C8H11O(1730)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.175e+00 1.275e+00 -2.859e-01 4.181e-02 / + CHEB/ 3.476e+00 1.216e+00 -9.503e-02 -4.942e-02 / + CHEB/ -8.720e-01 6.036e-01 3.395e-02 -4.982e-02 / + CHEB/ -4.229e-01 2.971e-01 3.588e-02 -1.572e-02 / + CHEB/ -1.696e-01 1.062e-01 2.710e-02 -1.066e-04 / + CHEB/ -7.058e-02 2.275e-03 2.139e-02 2.973e-03 / + +! Reaction index: Chemkin #1294; RMG #64095 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), 2BF_radical_0(2); +C8H11O(1730)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.876e+00 7.469e-01 -6.842e-01 -1.207e-03 / + CHEB/ 5.723e+00 1.591e+00 4.628e-02 -7.576e-02 / + CHEB/ -6.610e-01 6.886e-01 1.488e-01 -4.707e-02 / + CHEB/ -3.844e-01 3.075e-01 8.288e-02 -1.104e-02 / + CHEB/ -1.008e-01 6.299e-02 3.332e-02 7.947e-03 / + CHEB/ -3.504e-02 -3.560e-02 1.640e-02 9.386e-03 / + +! Reaction index: Chemkin #1295; RMG #64096 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), 2BF_radical_1(4); +C8H11O(1730)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.508e+00 1.015e+00 -4.575e-01 -6.483e-03 / + CHEB/ 3.934e+00 1.495e+00 3.914e-02 -2.546e-02 / + CHEB/ -7.917e-01 5.548e-01 4.170e-02 -3.733e-02 / + CHEB/ -3.716e-01 2.951e-01 4.301e-02 -1.471e-02 / + CHEB/ -1.624e-01 1.191e-01 3.654e-02 2.812e-03 / + CHEB/ -8.307e-02 7.231e-04 2.163e-02 4.271e-03 / + +! Reaction index: Chemkin #1296; RMG #64097 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), 2BF_radical_2(6); +C8H11O(1730)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.332e-01 1.027e-01 -1.772e-01 7.402e-02 / + CHEB/ 4.198e+00 1.445e+00 -2.396e-01 -3.971e-02 / + CHEB/ -8.649e-01 7.548e-01 -2.720e-02 -5.272e-02 / + CHEB/ -3.979e-01 3.693e-01 1.195e-02 -1.305e-02 / + CHEB/ -1.255e-01 1.559e-01 2.018e-02 -6.665e-03 / + CHEB/ -5.665e-02 2.902e-02 2.100e-02 -4.906e-03 / + +! Reaction index: Chemkin #1297; RMG #64098 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), 2BF_radical_3(8); +C8H11O(1730)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.271e-01 -1.542e-01 -3.822e-01 3.187e-02 / + CHEB/ 4.519e+00 1.863e+00 -1.801e-01 -5.405e-02 / + CHEB/ -7.542e-01 7.641e-01 5.669e-02 -5.448e-02 / + CHEB/ -2.754e-01 2.636e-01 6.587e-02 -1.151e-02 / + CHEB/ -5.919e-02 7.859e-02 2.238e-02 8.743e-03 / + CHEB/ -5.418e-02 1.690e-02 3.160e-03 6.257e-03 / + +! Reaction index: Chemkin #1298; RMG #64099 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(10); +C8H11O(1730)(+M)<=>C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.009e+00 1.520e+00 -4.487e-01 -1.307e-02 / + CHEB/ 5.666e+00 1.369e+00 1.448e-02 -3.600e-02 / + CHEB/ -7.312e-01 5.357e-01 1.179e-01 -3.514e-02 / + CHEB/ -3.335e-01 2.015e-01 6.048e-02 -6.743e-03 / + CHEB/ -3.774e-02 3.536e-02 2.013e-02 2.902e-03 / + CHEB/ -1.783e-02 -2.504e-02 1.373e-02 5.005e-03 / + +! Reaction index: Chemkin #1299; RMG #64100 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(12); +C8H11O(1730)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.724e+00 -3.214e-01 -2.059e-01 1.925e-04 / + CHEB/ 7.884e+00 2.918e+00 -2.157e-01 -1.220e-01 / + CHEB/ -7.738e-02 6.713e-01 -6.610e-02 -5.059e-04 / + CHEB/ -2.791e-01 -2.943e-02 4.708e-02 6.453e-02 / + CHEB/ -6.066e-02 2.585e-02 9.169e-02 9.713e-04 / + CHEB/ -4.222e-02 1.599e-02 3.148e-02 -2.960e-02 / + +! Reaction index: Chemkin #1300; RMG #64101 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(1442); +C8H11O(1730)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.823e+00 -1.811e-01 -2.651e-01 8.377e-02 / + CHEB/ 5.287e+00 1.574e+00 -2.006e-01 -5.706e-02 / + CHEB/ -4.954e-01 7.771e-01 -2.219e-02 -5.669e-02 / + CHEB/ -3.351e-01 3.888e-01 1.221e-02 -1.744e-02 / + CHEB/ -1.661e-01 1.614e-01 2.359e-02 -4.147e-03 / + CHEB/ -9.271e-02 2.927e-02 2.335e-02 -1.852e-03 / + +! Reaction index: Chemkin #1301; RMG #64102 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(1433); +C8H11O(1730)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.385e+00 -4.453e-01 -4.448e-01 1.797e-02 / + CHEB/ 3.979e+00 1.689e+00 -1.585e-01 -4.620e-02 / + CHEB/ -9.218e-01 8.539e-01 1.739e-02 -4.819e-02 / + CHEB/ -3.729e-01 4.316e-01 3.869e-02 -1.167e-02 / + CHEB/ -1.177e-01 1.541e-01 2.567e-02 -2.255e-03 / + CHEB/ -6.998e-02 9.905e-03 1.784e-02 -1.732e-03 / + +! Reaction index: Chemkin #1302; RMG #64106 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C3H6(177); C8H11O(1730), C5H5O(1326); +C8H11O(1730)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.431e-01 -7.798e-01 -4.591e-01 -1.082e-02 / + CHEB/ 4.619e+00 1.619e+00 6.255e-02 -3.192e-02 / + CHEB/ -6.938e-01 5.322e-01 6.683e-02 -3.892e-02 / + CHEB/ -2.424e-01 2.417e-01 5.854e-02 -1.090e-02 / + CHEB/ -3.206e-02 7.509e-02 4.049e-02 7.667e-03 / + CHEB/ -2.360e-02 -2.423e-02 1.963e-02 7.382e-03 / + +! Reaction index: Chemkin #1303; RMG #64047 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(1346); +C8H11O(1730)(+M)<=>C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.108e+00 2.420e+00 -7.758e-02 -3.584e-03 / + CHEB/ -3.644e-01 7.152e-01 -9.950e-02 -5.594e-03 / + CHEB/ -6.714e-01 4.106e-01 -3.590e-02 -1.558e-02 / + CHEB/ -2.990e-01 1.725e-01 1.026e-02 -1.435e-02 / + CHEB/ -8.461e-02 4.448e-02 2.458e-02 -8.647e-03 / + CHEB/ -5.541e-03 -7.200e-03 2.144e-02 -2.653e-03 / + +! Reaction index: Chemkin #1304; RMG #63783 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1374); +C8H11O(1346)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.548e+00 -6.543e-01 -5.475e-01 -2.476e-02 / + CHEB/ 7.738e+00 1.575e+00 1.884e-02 -5.743e-02 / + CHEB/ 1.378e-01 4.903e-01 1.355e-01 -4.875e-02 / + CHEB/ -1.307e-01 2.314e-01 1.225e-01 2.195e-04 / + CHEB/ -1.054e-01 5.361e-02 5.125e-02 2.332e-02 / + CHEB/ -6.433e-02 -4.777e-02 3.668e-03 1.511e-02 / + +! Reaction index: Chemkin #1305; RMG #63784 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C2H4(103); C8H11O(1346), C6H7O(1325); +C8H11O(1346)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.127e+00 -9.096e-01 -6.848e-01 -2.219e-02 / + CHEB/ 8.297e+00 1.689e+00 1.125e-01 -7.560e-02 / + CHEB/ -4.170e-02 6.011e-01 1.907e-01 -2.993e-02 / + CHEB/ -2.027e-01 2.290e-01 9.421e-02 1.141e-03 / + CHEB/ -1.103e-01 2.451e-02 2.840e-02 1.251e-02 / + CHEB/ -5.702e-02 -4.748e-02 8.131e-03 1.104e-02 / + +! Reaction index: Chemkin #1306; RMG #63785 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1397); +C8H11O(1346)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.325e+00 -1.454e+00 -2.269e-01 5.784e-02 / + CHEB/ 6.784e+00 1.749e+00 -2.063e-01 -5.451e-02 / + CHEB/ -2.421e-01 7.414e-01 2.339e-02 -5.493e-02 / + CHEB/ -2.050e-01 2.873e-01 4.236e-02 -1.166e-02 / + CHEB/ -1.103e-01 8.718e-02 3.411e-02 -4.171e-03 / + CHEB/ -6.199e-02 -1.370e-02 2.676e-02 -2.366e-03 / + +! Reaction index: Chemkin #1307; RMG #63787 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1422); +C8H11O(1346)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.638e+00 -1.516e+00 -3.540e-01 3.445e-02 / + CHEB/ 7.581e+00 2.045e+00 -2.054e-01 -9.614e-02 / + CHEB/ -2.801e-01 7.598e-01 1.349e-01 -4.541e-02 / + CHEB/ -3.379e-01 1.625e-01 1.014e-01 7.776e-03 / + CHEB/ -1.211e-01 -9.749e-03 2.029e-02 1.223e-02 / + CHEB/ -1.491e-02 -2.600e-02 -1.394e-03 2.991e-03 / + +! Reaction index: Chemkin #1308; RMG #63788 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(1423); +C8H11O(1346)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.820e+00 -1.553e+00 -2.180e-01 6.581e-02 / + CHEB/ 6.772e+00 1.709e+00 -2.238e-01 -5.704e-02 / + CHEB/ -2.422e-01 7.653e-01 1.539e-02 -5.743e-02 / + CHEB/ -2.019e-01 3.096e-01 3.920e-02 -1.158e-02 / + CHEB/ -1.129e-01 9.866e-02 3.200e-02 -4.416e-03 / + CHEB/ -6.533e-02 -8.351e-03 2.576e-02 -3.047e-03 / + +! Reaction index: Chemkin #1309; RMG #63789 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C2H5(127); C8H11O(1346), C6H6O(1445); +C8H11O(1346)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.499e+00 -1.913e+00 -4.234e-01 1.550e-02 / + CHEB/ 6.615e+00 2.163e+00 -1.079e-01 -6.213e-02 / + CHEB/ -4.322e-01 7.797e-01 7.066e-02 -4.996e-02 / + CHEB/ -3.755e-01 1.982e-01 6.774e-02 -1.172e-03 / + CHEB/ -1.657e-01 2.378e-02 2.620e-02 9.999e-03 / + CHEB/ -2.875e-02 -5.753e-03 6.109e-03 2.919e-03 / + +! Reaction index: Chemkin #1310; RMG #64103 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1374); +C8H11O(1730)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.753e+00 -6.165e-01 -5.527e-01 -2.716e-02 / + CHEB/ 6.945e+00 1.566e+00 2.364e-02 -5.902e-02 / + CHEB/ 6.427e-02 4.753e-01 1.416e-01 -4.714e-02 / + CHEB/ -9.937e-02 2.249e-01 1.224e-01 2.384e-03 / + CHEB/ -5.092e-02 5.067e-02 4.820e-02 2.375e-02 / + CHEB/ -5.531e-02 -4.814e-02 2.096e-03 1.456e-02 / + +! Reaction index: Chemkin #1311; RMG #64104 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C2H4(103); C8H11O(1730), C6H7O(1325); +C8H11O(1730)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.316e+00 -8.674e-01 -6.882e-01 -2.600e-02 / + CHEB/ 7.476e+00 1.680e+00 1.181e-01 -7.580e-02 / + CHEB/ -1.178e-01 5.835e-01 1.934e-01 -2.786e-02 / + CHEB/ -1.652e-01 2.209e-01 9.409e-02 2.380e-03 / + CHEB/ -5.374e-02 2.260e-02 2.731e-02 1.276e-02 / + CHEB/ -4.841e-02 -4.733e-02 7.148e-03 1.107e-02 / + +! Reaction index: Chemkin #1312; RMG #64105 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1397); +C8H11O(1730)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.548e+00 -1.409e+00 -2.358e-01 5.609e-02 / + CHEB/ 5.980e+00 1.756e+00 -2.037e-01 -5.711e-02 / + CHEB/ -3.107e-01 7.261e-01 2.877e-02 -5.514e-02 / + CHEB/ -1.669e-01 2.758e-01 4.493e-02 -1.122e-02 / + CHEB/ -5.254e-02 8.092e-02 3.494e-02 -3.809e-03 / + CHEB/ -5.203e-02 -1.649e-02 2.688e-02 -1.997e-03 / + +! Reaction index: Chemkin #1313; RMG #64107 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1422); +C8H11O(1730)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.847e+00 -1.468e+00 -3.626e-01 3.167e-02 / + CHEB/ 6.773e+00 2.050e+00 -2.000e-01 -9.836e-02 / + CHEB/ -3.514e-01 7.386e-01 1.411e-01 -4.421e-02 / + CHEB/ -2.980e-01 1.476e-01 1.023e-01 9.039e-03 / + CHEB/ -6.258e-02 -1.498e-02 1.935e-02 1.250e-02 / + CHEB/ -5.907e-03 -2.644e-02 -1.798e-03 2.914e-03 / + +! Reaction index: Chemkin #1314; RMG #64108 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(1423); +C8H11O(1730)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.051e+00 -1.509e+00 -2.274e-01 6.415e-02 / + CHEB/ 5.967e+00 1.720e+00 -2.217e-01 -5.991e-02 / + CHEB/ -3.096e-01 7.515e-01 2.105e-02 -5.775e-02 / + CHEB/ -1.637e-01 2.981e-01 4.203e-02 -1.120e-02 / + CHEB/ -5.499e-02 9.189e-02 3.300e-02 -4.114e-03 / + CHEB/ -5.488e-02 -1.166e-02 2.606e-02 -2.718e-03 / + +! Reaction index: Chemkin #1315; RMG #64109 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C2H5(127); C8H11O(1730), C6H6O(1445); +C8H11O(1730)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.303e-01 -1.861e+00 -4.316e-01 1.336e-02 / + CHEB/ 5.810e+00 2.176e+00 -1.056e-01 -6.514e-02 / + CHEB/ -5.022e-01 7.611e-01 7.673e-02 -4.943e-02 / + CHEB/ -3.373e-01 1.833e-01 7.028e-02 -4.905e-05 / + CHEB/ -1.058e-01 1.704e-02 2.614e-02 1.026e-02 / + CHEB/ -1.777e-02 -8.195e-03 5.906e-03 2.774e-03 / + +! Reaction index: Chemkin #1316; RMG #64618 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(14); +C8H11O(3608)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.394e+00 8.303e-01 -4.815e-01 -4.198e-03 / + CHEB/ 4.110e+00 1.457e+00 -7.041e-03 -4.681e-02 / + CHEB/ -8.364e-01 6.324e-01 5.172e-02 -4.085e-02 / + CHEB/ -4.562e-01 3.338e-01 5.001e-02 -1.236e-02 / + CHEB/ -2.305e-01 1.127e-01 3.072e-02 1.953e-03 / + CHEB/ -9.315e-02 -8.960e-03 1.709e-02 3.061e-03 / + +! Reaction index: Chemkin #1317; RMG #64619 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), 2BF_radical_0(2); +C8H11O(3608)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.568e+00 4.617e-01 -8.233e-01 -4.795e-02 / + CHEB/ 6.295e+00 1.734e+00 1.045e-01 -6.378e-02 / + CHEB/ -6.514e-01 6.750e-01 1.464e-01 -4.280e-02 / + CHEB/ -4.250e-01 3.363e-01 9.501e-02 -8.308e-03 / + CHEB/ -1.607e-01 7.185e-02 3.759e-02 9.264e-03 / + CHEB/ -5.375e-02 -4.205e-02 1.319e-02 8.553e-03 / + +! Reaction index: Chemkin #1318; RMG #64620 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), 2BF_radical_1(4); +C8H11O(3608)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.258e+00 6.235e-01 -6.295e-01 -4.842e-02 / + CHEB/ 4.545e+00 1.701e+00 1.142e-01 -2.133e-02 / + CHEB/ -7.664e-01 5.658e-01 4.933e-02 -3.251e-02 / + CHEB/ -4.061e-01 3.303e-01 5.619e-02 -1.230e-02 / + CHEB/ -2.228e-01 1.264e-01 4.025e-02 4.664e-03 / + CHEB/ -1.046e-01 -9.105e-03 1.770e-02 4.182e-03 / + +! Reaction index: Chemkin #1319; RMG #64621 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), 2BF_radical_2(6); +C8H11O(3608)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.203e-01 -2.981e-01 -3.562e-01 2.792e-02 / + CHEB/ 4.823e+00 1.669e+00 -1.534e-01 -3.447e-02 / + CHEB/ -8.395e-01 7.628e-01 -1.550e-02 -4.384e-02 / + CHEB/ -4.345e-01 3.981e-01 2.430e-02 -9.900e-03 / + CHEB/ -1.858e-01 1.615e-01 2.373e-02 -4.678e-03 / + CHEB/ -7.747e-02 1.889e-02 1.696e-02 -4.811e-03 / + +! Reaction index: Chemkin #1320; RMG #64622 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), 2BF_radical_3(8); +C8H11O(3608)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.976e-01 -5.071e-01 -5.435e-01 -1.546e-02 / + CHEB/ 5.126e+00 2.058e+00 -1.006e-01 -4.438e-02 / + CHEB/ -7.386e-01 7.572e-01 6.094e-02 -4.613e-02 / + CHEB/ -3.138e-01 2.918e-01 7.714e-02 -8.862e-03 / + CHEB/ -1.187e-01 8.582e-02 2.586e-02 9.876e-03 / + CHEB/ -7.385e-02 8.093e-03 -7.418e-04 5.648e-03 / + +! Reaction index: Chemkin #1321; RMG #64623 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(10); +C8H11O(3608)(+M)<=>C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.705e+00 1.232e+00 -5.899e-01 -5.936e-02 / + CHEB/ 6.233e+00 1.507e+00 6.784e-02 -2.766e-02 / + CHEB/ -7.200e-01 5.272e-01 1.170e-01 -3.153e-02 / + CHEB/ -3.729e-01 2.343e-01 7.452e-02 -3.765e-03 / + CHEB/ -9.699e-02 4.659e-02 2.592e-02 4.809e-03 / + CHEB/ -3.680e-02 -3.107e-02 1.112e-02 4.610e-03 / + +! Reaction index: Chemkin #1322; RMG #64624 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(12); +C8H11O(3608)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.386e+00 -5.472e-01 -3.096e-01 -3.478e-02 / + CHEB/ 8.452e+00 3.055e+00 -1.630e-01 -1.153e-01 / + CHEB/ -9.976e-02 6.052e-01 -1.003e-01 -6.779e-03 / + CHEB/ -3.175e-01 8.527e-03 6.796e-02 7.446e-02 / + CHEB/ -1.159e-01 4.409e-02 1.015e-01 3.474e-03 / + CHEB/ -6.520e-02 1.014e-03 2.211e-02 -3.389e-02 / + +! Reaction index: Chemkin #1323; RMG #64625 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(1442); +C8H11O(3608)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.579e+00 -5.869e-01 -4.468e-01 3.645e-02 / + CHEB/ 5.913e+00 1.799e+00 -1.133e-01 -5.124e-02 / + CHEB/ -4.684e-01 7.873e-01 -9.086e-03 -4.722e-02 / + CHEB/ -3.710e-01 4.184e-01 2.506e-02 -1.408e-02 / + CHEB/ -2.264e-01 1.666e-01 2.701e-02 -2.153e-03 / + CHEB/ -1.137e-01 1.865e-02 1.909e-02 -1.811e-03 / + +! Reaction index: Chemkin #1324; RMG #64626 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(1433); +C8H11O(3608)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.417e-01 -8.297e-01 -6.161e-01 -2.688e-02 / + CHEB/ 4.600e+00 1.909e+00 -7.314e-02 -3.987e-02 / + CHEB/ -9.008e-01 8.552e-01 2.569e-02 -3.978e-02 / + CHEB/ -4.115e-01 4.575e-01 4.957e-02 -8.792e-03 / + CHEB/ -1.782e-01 1.594e-01 2.883e-02 -5.749e-04 / + CHEB/ -9.036e-02 4.761e-04 1.388e-02 -1.892e-03 / + +! Reaction index: Chemkin #1325; RMG #64630 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), C5H5O(1326); +C8H11O(3608)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.564e+00 -1.117e+00 -6.126e-01 -5.310e-02 / + CHEB/ 5.215e+00 1.813e+00 1.333e-01 -2.572e-02 / + CHEB/ -6.811e-01 5.286e-01 6.863e-02 -3.422e-02 / + CHEB/ -2.828e-01 2.724e-01 7.070e-02 -8.295e-03 / + CHEB/ -9.415e-02 8.261e-02 4.418e-02 9.074e-03 / + CHEB/ -4.467e-02 -3.233e-02 1.600e-02 6.720e-03 / + +! Reaction index: Chemkin #1326; RMG #64617 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(1346); +C8H11O(3608)(+M)<=>C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.234e+00 1.506e+00 -2.632e-01 -1.033e-02 / + CHEB/ 1.601e+00 1.384e+00 -7.441e-02 -4.575e-02 / + CHEB/ -8.381e-01 5.067e-01 2.099e-02 -1.532e-02 / + CHEB/ -3.761e-01 2.038e-01 3.127e-02 -8.669e-03 / + CHEB/ -1.484e-01 4.812e-02 3.167e-02 -3.629e-03 / + CHEB/ -2.952e-02 -2.312e-02 2.068e-02 7.230e-04 / + +! Reaction index: Chemkin #1327; RMG #64048 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(3608); +C8H11O(1730)(+M)<=>C8H11O(3608)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.490e+00 1.614e+00 -2.462e-01 9.304e-04 / + CHEB/ 1.412e+00 1.375e+00 -7.832e-02 -5.104e-02 / + CHEB/ -7.849e-01 4.759e-01 2.751e-02 -1.496e-02 / + CHEB/ -3.155e-01 1.804e-01 3.219e-02 -1.119e-02 / + CHEB/ -8.951e-02 4.102e-02 3.312e-02 -3.784e-03 / + CHEB/ -1.811e-02 -2.260e-02 2.167e-02 2.069e-03 / + +! Reaction index: Chemkin #1328; RMG #64627 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1374); +C8H11O(3608)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.437e+00 -8.744e-01 -6.779e-01 -6.937e-02 / + CHEB/ 7.519e+00 1.732e+00 8.610e-02 -4.910e-02 / + CHEB/ 6.417e-02 4.517e-01 1.369e-01 -4.181e-02 / + CHEB/ -1.490e-01 2.442e-01 1.320e-01 5.002e-03 / + CHEB/ -1.166e-01 5.487e-02 5.009e-02 2.369e-02 / + CHEB/ -7.501e-02 -5.355e-02 -1.383e-03 1.289e-02 / + +! Reaction index: Chemkin #1329; RMG #64628 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C2H4(103); C8H11O(3608), C6H7O(1325); +C8H11O(3608)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.979e+00 -1.083e+00 -7.967e-01 -6.684e-02 / + CHEB/ 8.026e+00 1.789e+00 1.606e-01 -6.475e-02 / + CHEB/ -1.165e-01 5.615e-01 1.849e-01 -2.744e-02 / + CHEB/ -2.120e-01 2.460e-01 1.059e-01 5.298e-03 / + CHEB/ -1.160e-01 3.087e-02 3.189e-02 1.429e-02 / + CHEB/ -6.707e-02 -5.211e-02 4.571e-03 1.008e-02 / + +! Reaction index: Chemkin #1330; RMG #64629 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1397); +C8H11O(3608)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.243e+00 -1.697e+00 -3.729e-01 1.146e-02 / + CHEB/ 6.566e+00 1.931e+00 -1.335e-01 -4.563e-02 / + CHEB/ -3.079e-01 7.054e-01 2.469e-02 -4.970e-02 / + CHEB/ -2.121e-01 3.004e-01 5.540e-02 -8.754e-03 / + CHEB/ -1.154e-01 8.820e-02 3.881e-02 -2.191e-03 / + CHEB/ -7.232e-02 -2.339e-02 2.340e-02 -2.661e-03 / + +! Reaction index: Chemkin #1331; RMG #64631 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1422); +C8H11O(3608)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.526e+00 -1.723e+00 -4.862e-01 -1.201e-02 / + CHEB/ 7.348e+00 2.206e+00 -1.351e-01 -8.391e-02 / + CHEB/ -3.539e-01 7.114e-01 1.318e-01 -4.059e-02 / + CHEB/ -3.463e-01 1.701e-01 1.110e-01 1.024e-02 / + CHEB/ -1.255e-01 -7.240e-03 2.341e-02 1.365e-02 / + CHEB/ -2.510e-02 -3.184e-02 -4.417e-03 2.265e-03 / + +! Reaction index: Chemkin #1332; RMG #64632 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(1423); +C8H11O(3608)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.755e+00 -1.813e+00 -3.716e-01 1.881e-02 / + CHEB/ 6.561e+00 1.906e+00 -1.476e-01 -4.920e-02 / + CHEB/ -3.047e-01 7.332e-01 1.892e-02 -5.121e-02 / + CHEB/ -2.081e-01 3.224e-01 5.220e-02 -8.738e-03 / + CHEB/ -1.173e-01 9.917e-02 3.676e-02 -2.588e-03 / + CHEB/ -7.505e-02 -1.873e-02 2.255e-02 -3.286e-03 / + +! Reaction index: Chemkin #1333; RMG #64633 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C2H5(127); C8H11O(3608), C6H6O(1445); +C8H11O(3608)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.427e+00 -2.157e+00 -5.685e-01 -2.901e-02 / + CHEB/ 6.405e+00 2.364e+00 -3.128e-02 -5.506e-02 / + CHEB/ -5.041e-01 7.317e-01 6.885e-02 -4.365e-02 / + CHEB/ -3.837e-01 2.044e-01 7.838e-02 1.913e-03 / + CHEB/ -1.664e-01 2.690e-02 3.075e-02 1.134e-02 / + CHEB/ -3.689e-02 -1.399e-02 2.881e-03 1.939e-03 / + +! Reaction index: Chemkin #1334; RMG #64943 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), CdCCdCCJdO(406); +C8H11O(3608)(+M)<=>C3H6(177)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.612e+00 -5.518e-01 -5.775e-01 -6.059e-02 / + CHEB/ 4.496e+00 1.571e+00 9.513e-02 -5.127e-02 / + CHEB/ -3.916e-02 4.496e-01 1.154e-01 -1.921e-02 / + CHEB/ -1.075e-01 1.594e-01 7.643e-02 4.721e-04 / + CHEB/ -1.076e-01 7.199e-03 3.646e-02 1.210e-02 / + CHEB/ -4.900e-02 -3.499e-02 9.533e-03 8.780e-03 / + +! Reaction index: Chemkin #1335; RMG #64970 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), CdCCdCCJdO(406); +C8H11O(1346)(+M)<=>C3H6(177)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.799e+00 -1.494e-02 -3.845e-01 -2.559e-02 / + CHEB/ 4.271e+00 1.156e+00 3.270e-02 -3.233e-02 / + CHEB/ 1.505e-02 4.935e-01 8.645e-02 -2.665e-02 / + CHEB/ -1.312e-01 1.386e-01 6.352e-02 -3.160e-03 / + CHEB/ -1.032e-01 -4.439e-03 3.020e-02 9.209e-03 / + CHEB/ -3.075e-02 -2.750e-02 1.171e-02 6.953e-03 / + +! Reaction index: Chemkin #1336; RMG #65626 +! PDep reaction: PDepNetwork #807 +! Flux pairs: C6H7O3(2382), O2(16); C6H7O3(2382), C6H7O(1786); +C6H7O3(2382)(+M)<=>O2(16)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.360e+00 3.601e-02 -3.931e-01 -1.380e-02 / + CHEB/ 2.163e+00 1.434e+00 3.329e-02 -7.677e-02 / + CHEB/ -3.059e-01 2.894e-01 1.477e-01 -7.939e-03 / + CHEB/ -1.380e-01 8.212e-02 7.033e-02 1.324e-02 / + CHEB/ -5.302e-02 7.016e-03 2.163e-02 1.285e-02 / + CHEB/ -1.366e-02 -3.321e-02 -3.765e-04 8.773e-03 / + +! Reaction index: Chemkin #1337; RMG #65583 +! PDep reaction: PDepNetwork #807 +! Flux pairs: C6H7O3(2382), C6H7O3(1959); +C6H7O3(2382)(+M)<=>C6H7O3(1959)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.891e+00 1.713e+00 -3.397e-01 -2.982e-03 / + CHEB/ 4.842e-01 1.515e+00 -3.229e-02 -7.475e-02 / + CHEB/ -6.754e-01 4.700e-01 1.115e-01 -2.112e-02 / + CHEB/ -3.193e-01 1.392e-01 7.386e-02 5.441e-03 / + CHEB/ -1.158e-01 2.281e-03 3.624e-02 1.055e-02 / + CHEB/ -1.015e-02 -4.667e-02 1.076e-02 9.363e-03 / + +! Reaction index: Chemkin #1338; RMG #65625 +! PDep reaction: PDepNetwork #807 +! Flux pairs: C6H7O3(2382), hydroperoxyl(17); C6H7O3(2382), C6H6O(1445); +C6H7O3(2382)(+M)<=>hydroperoxyl(17)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.614e+00 6.597e-01 -4.560e-01 -4.547e-02 / + CHEB/ 4.750e+00 9.817e-01 1.926e-01 -5.497e-02 / + CHEB/ 2.523e-02 1.670e-01 1.262e-01 2.339e-02 / + CHEB/ -5.707e-02 8.462e-02 4.509e-02 1.782e-02 / + CHEB/ -3.021e-02 1.120e-02 1.257e-02 8.515e-03 / + CHEB/ -1.802e-03 -2.971e-02 -5.031e-03 4.791e-03 / + +! Reaction index: Chemkin #1339; RMG #66790 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), C8H10O(1374); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+2BF_radical_0(2)<=>H2O(27)+C8H10O(1374) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1340; RMG #66794 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1374); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +OH_rad(18)+2BF_radical_1(4)<=>H2O(27)+C8H10O(1374) 2.169000e+13 0.000 1.083 + +! Reaction index: Chemkin #1341; RMG #66889 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(1397); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+2BF_radical_1(4)<=>H2O(27)+C8H10O(1397) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1342; RMG #66890 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1397); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+2BF_radical_2(6)<=>H2O(27)+C8H10O(1397) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1343; RMG #66900 +! Template reaction: Disproportionation +! Flux pairs: OH_rad(18), H2O(27); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +OH_rad(18)+C7H13O(10279)<=>H2O(27)+C7H12O(3335) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #1344; RMG #67424 +! PDep reaction: PDepNetwork #909 +! Flux pairs: C8H10O(1890), C8H10O(1422); +C8H10O(1890)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.719e+01 -1.004e-01 -4.382e-01 8.041e-02 / + CHEB/ 2.237e+01 1.597e+00 -8.693e-03 -4.251e-02 / + CHEB/ -1.506e+00 3.838e-01 1.340e-01 -1.780e-02 / + CHEB/ -6.460e-01 -1.988e-02 6.331e-02 -8.105e-04 / + CHEB/ -1.859e-01 -7.634e-03 -3.970e-03 -2.704e-03 / + CHEB/ -6.794e-02 4.735e-02 -1.644e-02 -3.026e-03 / + +! Reaction index: Chemkin #1345; RMG #23477 +! PDep reaction: PDepNetwork #263 +! Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.516e+01 -4.229e-01 -2.146e-01 -5.809e-02 / + CHEB/ 2.154e+01 2.940e-01 1.243e-01 1.121e-02 / + CHEB/ 3.447e-01 6.537e-02 4.229e-02 1.741e-02 / + CHEB/ 1.000e-02 1.271e-02 1.139e-02 7.745e-03 / + CHEB/ -1.694e-02 -1.002e-03 1.167e-03 2.258e-03 / + CHEB/ -7.547e-03 -2.850e-03 -1.215e-03 1.178e-04 / +DUPLICATE + +! Reaction index: Chemkin #1346; RMG #23780 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.696e+01 6.372e-01 -3.689e-01 -4.435e-02 / + CHEB/ 1.906e+01 1.234e+00 1.782e-01 -3.406e-02 / + CHEB/ -7.278e-01 1.106e-01 1.221e-01 2.095e-02 / + CHEB/ -2.962e-01 -1.010e-01 4.684e-03 2.101e-02 / + CHEB/ -8.467e-02 -2.762e-02 -1.849e-02 1.060e-03 / + CHEB/ -4.835e-02 1.849e-02 -1.320e-03 -3.291e-03 / +DUPLICATE + +! Reaction index: Chemkin #1347; RMG #44879 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(1890); +C8H10O(1374)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.897e+01 3.649e-01 -5.836e-01 7.401e-02 / + CHEB/ 2.384e+01 1.351e+00 9.843e-02 -7.471e-02 / + CHEB/ -1.266e+00 2.534e-01 1.289e-01 -7.041e-03 / + CHEB/ -5.414e-01 3.716e-02 2.208e-02 1.488e-03 / + CHEB/ -1.940e-01 8.863e-02 -2.058e-02 -9.019e-03 / + CHEB/ -9.625e-02 9.014e-02 -1.187e-02 -6.678e-03 / + +! Reaction index: Chemkin #1348; RMG #67425 +! PDep reaction: PDepNetwork #909 +! Flux pairs: C8H10O(1890), C8H10O(1397); +C8H10O(1890)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.195e+00 1.827e-01 -2.919e-02 7.436e-03 / + CHEB/ 9.307e+00 3.289e-01 -5.083e-02 1.267e-02 / + CHEB/ -4.053e-01 2.513e-01 -3.056e-02 5.529e-03 / + CHEB/ -3.069e-01 1.595e-01 -8.078e-03 -7.839e-04 / + CHEB/ -2.087e-01 8.309e-02 6.281e-03 -3.570e-03 / + CHEB/ -1.295e-01 3.426e-02 9.778e-03 -2.968e-03 / + +! Reaction index: Chemkin #1349; RMG #45285 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C8H10O(8037), C8H10O(1890); +C8H10O(8037)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.462e+00 -3.274e-01 -2.664e-01 -3.861e-02 / + CHEB/ 8.902e+00 7.188e-01 6.892e-02 1.982e-03 / + CHEB/ -4.370e-01 2.409e-01 -1.342e-02 2.679e-02 / + CHEB/ -4.021e-01 1.704e-01 -3.819e-03 1.795e-03 / + CHEB/ -2.304e-01 1.003e-01 1.596e-02 -2.852e-03 / + CHEB/ -1.149e-01 3.165e-02 1.250e-02 -1.277e-03 / + +! Reaction index: Chemkin #1350; RMG #47789 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(1890); +C8H10O(1884)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.180e+00 1.297e+00 -2.888e-01 5.105e-02 / + CHEB/ -1.698e+00 1.264e+00 -2.747e-02 -4.568e-02 / + CHEB/ -1.283e+00 4.169e-01 8.713e-02 -2.159e-02 / + CHEB/ -6.218e-01 8.341e-02 4.562e-02 -3.504e-03 / + CHEB/ -2.161e-01 3.705e-02 -2.345e-03 -1.920e-03 / + CHEB/ -7.440e-02 4.158e-02 -1.176e-02 -2.142e-03 / + +! Reaction index: Chemkin #1351; RMG #39771 +! PDep reaction: PDepNetwork #213 +! Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); +O2(16)+CdCCdCCJdO(406)(+M)<=>C5H5O3(3170)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.171e+01 1.248e+00 -1.908e-01 -1.647e-02 / + CHEB/ -1.093e+00 6.621e-01 9.093e-02 -2.710e-02 / + CHEB/ -3.475e-01 1.006e-01 6.649e-02 1.373e-02 / + CHEB/ -1.083e-01 -6.429e-03 1.864e-02 1.132e-02 / + CHEB/ -7.653e-04 -3.494e-02 -4.142e-03 4.913e-03 / + CHEB/ 2.693e-02 -2.417e-02 -1.045e-02 -1.318e-04 / +DUPLICATE + +! Reaction index: Chemkin #1352; RMG #43810 +! PDep reaction: PDepNetwork #212 +! Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); +O2(16)+CdCCdCCJdO(406)(+M)<=>C5H5O3(3170)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.171e+01 1.250e+00 -1.911e-01 -1.647e-02 / + CHEB/ -1.091e+00 6.598e-01 9.162e-02 -2.724e-02 / + CHEB/ -3.453e-01 9.892e-02 6.596e-02 1.398e-02 / + CHEB/ -1.091e-01 -5.619e-03 1.860e-02 1.125e-02 / + CHEB/ -2.169e-03 -3.384e-02 -3.882e-03 4.827e-03 / + CHEB/ 2.689e-02 -2.422e-02 -1.040e-02 -1.176e-04 / +DUPLICATE + +! Reaction index: Chemkin #1353; RMG #68522 +! PDep reaction: PDepNetwork #912 +! Flux pairs: C6H10(2733), C#CCCCC(1348); +C6H10(2733)(+M)<=>C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.387e+00 1.364e+00 -1.913e-01 -1.807e-02 / + CHEB/ 1.423e+00 7.332e-01 7.570e-02 -2.110e-02 / + CHEB/ -3.249e-01 1.006e-01 3.488e-02 1.910e-02 / + CHEB/ -1.603e-01 5.592e-02 -2.031e-03 9.588e-03 / + CHEB/ -8.369e-02 3.923e-02 -8.729e-03 2.710e-03 / + CHEB/ -2.444e-02 1.746e-02 -1.094e-02 -6.898e-04 / + +! Reaction index: Chemkin #1354; RMG #21379 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(3731); +C8H11O(14)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.087e-01 3.157e-01 -7.812e-01 -2.764e-02 / + CHEB/ 9.541e+00 1.682e+00 3.980e-02 -6.397e-02 / + CHEB/ -6.090e-01 6.869e-01 1.085e-01 -5.647e-02 / + CHEB/ -4.053e-01 3.531e-01 8.626e-02 -1.523e-02 / + CHEB/ -2.087e-01 8.374e-02 4.095e-02 8.028e-03 / + CHEB/ -9.699e-02 -3.525e-02 1.670e-02 8.649e-03 / + +! Reaction index: Chemkin #1355; RMG #64091 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(3731); +C8H11O(1346)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.350e+00 1.066e+00 -6.121e-01 -2.946e-02 / + CHEB/ 3.984e+00 1.485e+00 2.529e-02 -6.009e-02 / + CHEB/ -4.432e-01 4.885e-01 7.563e-02 -3.079e-02 / + CHEB/ -2.686e-01 2.498e-01 6.715e-02 -1.875e-02 / + CHEB/ -1.274e-01 5.346e-02 4.552e-02 2.149e-03 / + CHEB/ -4.825e-02 -3.299e-02 2.005e-02 8.579e-03 / + +! Reaction index: Chemkin #1356; RMG #70243 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), 2BF_radical_0(2); +C8H11O(3731)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.001e+01 -3.938e-02 -1.106e+00 -7.698e-02 / + CHEB/ 1.154e+01 1.883e+00 1.642e-01 -7.575e-02 / + CHEB/ -4.909e-01 7.283e-01 2.028e-01 -4.934e-02 / + CHEB/ -3.463e-01 3.723e-01 1.212e-01 -8.673e-03 / + CHEB/ -1.230e-01 6.331e-02 3.932e-02 1.298e-02 / + CHEB/ -6.183e-02 -5.712e-02 9.541e-03 1.239e-02 / + +! Reaction index: Chemkin #1357; RMG #70244 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), 2BF_radical_1(4); +C8H11O(3731)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.960e+00 1.422e-01 -9.105e-01 -6.892e-02 / + CHEB/ 9.870e+00 1.885e+00 1.560e-01 -3.665e-02 / + CHEB/ -5.241e-01 6.171e-01 9.937e-02 -5.053e-02 / + CHEB/ -3.025e-01 3.570e-01 8.989e-02 -1.602e-02 / + CHEB/ -1.767e-01 9.986e-02 4.833e-02 1.080e-02 / + CHEB/ -1.058e-01 -3.724e-02 1.655e-02 9.483e-03 / + +! Reaction index: Chemkin #1358; RMG #70245 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), 2BF_radical_2(6); +C8H11O(3731)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.918e+00 -7.738e-01 -6.711e-01 1.016e-02 / + CHEB/ 1.015e+01 1.923e+00 -1.222e-01 -5.314e-02 / + CHEB/ -6.275e-01 8.438e-01 3.911e-02 -6.268e-02 / + CHEB/ -3.497e-01 4.308e-01 6.122e-02 -1.587e-02 / + CHEB/ -1.425e-01 1.322e-01 3.713e-02 -4.547e-04 / + CHEB/ -7.547e-02 -1.704e-02 2.155e-02 8.215e-07 / + +! Reaction index: Chemkin #1359; RMG #70246 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), 2BF_radical_3(8); +C8H11O(3731)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.118e+00 -9.468e-01 -8.574e-01 -3.746e-02 / + CHEB/ 1.040e+01 2.307e+00 -6.103e-02 -6.271e-02 / + CHEB/ -5.465e-01 8.128e-01 1.235e-01 -5.964e-02 / + CHEB/ -2.136e-01 3.027e-01 1.093e-01 -8.810e-03 / + CHEB/ -6.526e-02 5.395e-02 3.032e-02 1.514e-02 / + CHEB/ -7.391e-02 -2.091e-02 3.502e-04 8.162e-03 / + +! Reaction index: Chemkin #1360; RMG #64465 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(3731); +C8H11O(10)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.846e+00 8.970e-01 -8.210e-01 -1.041e-01 / + CHEB/ 1.129e+01 1.693e+00 1.578e-01 -3.918e-02 / + CHEB/ -6.211e-01 5.687e-01 1.759e-01 -1.903e-02 / + CHEB/ -3.491e-01 2.634e-01 1.025e-01 5.004e-03 / + CHEB/ -6.869e-02 4.457e-02 2.928e-02 9.074e-03 / + CHEB/ -3.937e-02 -4.252e-02 5.579e-03 6.273e-03 / + +! Reaction index: Chemkin #1361; RMG #64486 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C8H11O(3731); +C8H11O(12)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.940e+00 1.223e+00 -9.365e-01 -1.577e-01 / + CHEB/ 9.586e+00 1.431e+00 2.993e-01 -1.315e-02 / + CHEB/ -3.165e-01 3.636e-01 8.962e-02 -8.626e-03 / + CHEB/ -2.652e-01 2.697e-01 9.113e-02 -3.138e-04 / + CHEB/ -1.978e-01 8.705e-02 5.443e-02 1.216e-02 / + CHEB/ -1.155e-01 -2.650e-02 1.280e-02 8.955e-03 / + +! Reaction index: Chemkin #1362; RMG #70249 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C8H11O(1442); +C8H11O(3731)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.229e+01 -1.060e+00 -7.647e-01 1.610e-02 / + CHEB/ 1.123e+01 2.059e+00 -8.177e-02 -6.885e-02 / + CHEB/ -2.548e-01 8.718e-01 4.585e-02 -6.505e-02 / + CHEB/ -2.854e-01 4.526e-01 6.208e-02 -1.978e-02 / + CHEB/ -1.830e-01 1.372e-01 4.005e-02 2.116e-03 / + CHEB/ -1.115e-01 -1.804e-02 2.330e-02 2.939e-03 / + +! Reaction index: Chemkin #1363; RMG #70250 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C8H11O(1433); +C8H11O(3731)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.033e+00 -1.288e+00 -9.247e-01 -4.579e-02 / + CHEB/ 9.925e+00 2.157e+00 -3.993e-02 -5.723e-02 / + CHEB/ -6.958e-01 9.268e-01 8.018e-02 -5.694e-02 / + CHEB/ -3.305e-01 4.854e-01 8.593e-02 -1.408e-02 / + CHEB/ -1.359e-01 1.290e-01 4.141e-02 3.327e-03 / + CHEB/ -8.856e-02 -3.502e-02 1.789e-02 2.492e-03 / + +! Reaction index: Chemkin #1364; RMG #70254 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C3H6(177); C8H11O(3731), C5H5O(1326); +C8H11O(3731)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.136e+00 -1.602e+00 -8.889e-01 -7.426e-02 / + CHEB/ 1.056e+01 1.952e+00 1.811e-01 -3.950e-02 / + CHEB/ -4.700e-01 5.711e-01 1.238e-01 -4.851e-02 / + CHEB/ -2.010e-01 3.067e-01 1.026e-01 -9.682e-03 / + CHEB/ -6.301e-02 6.985e-02 4.836e-02 1.479e-02 / + CHEB/ -5.836e-02 -4.698e-02 1.266e-02 1.101e-02 / + +! Reaction index: Chemkin #1365; RMG #64570 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(3731); +C8H11O(1730)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.807e+00 1.335e+00 -5.535e-01 -4.500e-02 / + CHEB/ 3.035e+00 1.559e+00 8.261e-02 -5.033e-02 / + CHEB/ -5.734e-01 4.852e-01 9.898e-02 -1.514e-02 / + CHEB/ -2.515e-01 2.237e-01 6.962e-02 -8.417e-03 / + CHEB/ -6.460e-02 3.244e-02 3.837e-02 5.935e-03 / + CHEB/ -2.277e-02 -4.462e-02 1.271e-02 8.117e-03 / + +! Reaction index: Chemkin #1366; RMG #64598 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(3731); +C8H11O(3608)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.230e+00 1.766e+00 -4.369e-01 -5.343e-03 / + CHEB/ 3.115e+00 9.510e-01 -3.091e-02 -4.412e-02 / + CHEB/ -3.508e-01 4.430e-01 3.125e-02 -3.730e-02 / + CHEB/ -2.637e-01 2.281e-01 5.113e-02 -2.708e-02 / + CHEB/ -1.177e-01 5.433e-02 4.504e-02 -1.608e-03 / + CHEB/ -3.245e-02 -1.696e-02 2.518e-02 8.909e-03 / + +! Reaction index: Chemkin #1367; RMG #70251 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1374); +C8H11O(3731)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.176e+01 -1.396e+00 -9.571e-01 -9.264e-02 / + CHEB/ 1.286e+01 1.833e+00 1.519e-01 -6.320e-02 / + CHEB/ 1.442e-01 5.469e-01 2.099e-01 -4.768e-02 / + CHEB/ -1.450e-01 3.220e-01 1.511e-01 8.212e-03 / + CHEB/ -1.092e-01 6.156e-02 4.088e-02 2.477e-02 / + CHEB/ -9.172e-02 -6.374e-02 -3.909e-03 1.285e-02 / + +! Reaction index: Chemkin #1368; RMG #70252 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C2H4(103); C8H11O(3731), C6H7O(1325); +C8H11O(3731)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.122e+01 -1.603e+00 -1.066e+00 -9.444e-02 / + CHEB/ 1.323e+01 1.908e+00 2.244e-01 -7.434e-02 / + CHEB/ -2.202e-02 6.311e-01 2.397e-01 -3.129e-02 / + CHEB/ -1.680e-01 3.093e-01 1.255e-01 4.444e-03 / + CHEB/ -1.002e-01 4.419e-02 3.149e-02 1.537e-02 / + CHEB/ -8.660e-02 -5.970e-02 2.517e-03 1.276e-02 / + +! Reaction index: Chemkin #1369; RMG #70253 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1397); +C8H11O(3731)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.066e+01 -2.188e+00 -6.714e-01 -6.303e-03 / + CHEB/ 1.189e+01 2.089e+00 -7.818e-02 -6.167e-02 / + CHEB/ -1.662e-01 7.620e-01 9.490e-02 -6.344e-02 / + CHEB/ -1.587e-01 3.382e-01 9.213e-02 -1.131e-02 / + CHEB/ -9.252e-02 7.675e-02 4.761e-02 2.096e-03 / + CHEB/ -8.843e-02 -4.096e-02 2.361e-02 2.800e-03 / + +! Reaction index: Chemkin #1370; RMG #70255 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1422); +C8H11O(3731)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.087e+01 -2.197e+00 -7.836e-01 -3.406e-02 / + CHEB/ 1.263e+01 2.368e+00 -6.326e-02 -1.002e-01 / + CHEB/ -2.320e-01 7.433e-01 2.075e-01 -4.714e-02 / + CHEB/ -2.876e-01 1.940e-01 1.354e-01 1.242e-02 / + CHEB/ -1.026e-01 -7.572e-03 2.180e-02 1.633e-02 / + CHEB/ -4.819e-02 -3.588e-02 -4.973e-03 4.380e-03 / + +! Reaction index: Chemkin #1371; RMG #70256 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(1423); +C8H11O(3731)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.219e+00 -2.302e+00 -6.736e-01 5.537e-04 / + CHEB/ 1.189e+01 2.076e+00 -9.496e-02 -6.582e-02 / + CHEB/ -1.501e-01 7.879e-01 8.836e-02 -6.500e-02 / + CHEB/ -1.486e-01 3.552e-01 8.957e-02 -1.170e-02 / + CHEB/ -8.917e-02 8.290e-02 4.649e-02 1.572e-03 / + CHEB/ -8.739e-02 -3.943e-02 2.362e-02 2.056e-03 / + +! Reaction index: Chemkin #1372; RMG #70257 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C2H5(127); C8H11O(3731), C6H6O(1445); +C8H11O(3731)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.892e+00 -2.607e+00 -8.637e-01 -5.032e-02 / + CHEB/ 1.174e+01 2.538e+00 2.188e-02 -7.232e-02 / + CHEB/ -3.607e-01 7.573e-01 1.407e-01 -5.257e-02 / + CHEB/ -3.184e-01 2.204e-01 1.119e-01 2.858e-03 / + CHEB/ -1.265e-01 1.155e-02 3.277e-02 1.476e-02 / + CHEB/ -4.824e-02 -2.932e-02 1.896e-03 4.160e-03 / + +! Reaction index: Chemkin #1373; RMG #41295 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(7420); +C8H11O(14)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.361e+00 -7.694e-01 -7.716e-01 -5.677e-02 / + CHEB/ 1.313e+01 1.484e+00 1.256e-01 -6.817e-02 / + CHEB/ 4.401e-02 4.939e-01 1.853e-01 -3.489e-02 / + CHEB/ -1.987e-01 2.373e-01 1.019e-01 7.400e-03 / + CHEB/ -1.841e-01 4.360e-02 2.898e-02 1.350e-02 / + CHEB/ -1.239e-01 -3.844e-02 5.582e-03 9.994e-03 / + +! Reaction index: Chemkin #1374; RMG #64905 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(7420); +C8H11O(3608)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.648e-01 3.984e-01 -4.916e-01 -1.773e-02 / + CHEB/ 8.384e+00 6.503e-01 6.392e-02 -5.010e-02 / + CHEB/ 3.350e-01 3.852e-01 1.131e-01 -3.446e-02 / + CHEB/ -1.297e-01 2.360e-01 7.713e-02 -6.805e-03 / + CHEB/ -1.265e-01 5.025e-02 3.469e-02 1.121e-02 / + CHEB/ -5.776e-02 -2.917e-02 1.177e-02 1.440e-02 / + +! Reaction index: Chemkin #1375; RMG #65082 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(7420); +C8H11O(1346)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.624e-01 1.082e-01 -6.318e-01 -6.042e-02 / + CHEB/ 8.765e+00 8.589e-01 1.480e-01 -3.685e-02 / + CHEB/ 3.033e-01 3.661e-01 1.134e-01 -2.589e-02 / + CHEB/ -1.301e-01 2.583e-01 8.630e-02 -4.806e-03 / + CHEB/ -1.388e-01 5.467e-02 3.748e-02 1.218e-02 / + CHEB/ -7.285e-02 -3.716e-02 7.586e-03 1.302e-02 / + +! Reaction index: Chemkin #1376; RMG #69849 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(7420); +2BF_radical_0(2)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.668e+01 -1.014e+00 -9.710e-01 -1.203e-01 / + CHEB/ 2.027e+01 1.710e+00 2.777e-01 -5.536e-02 / + CHEB/ -7.100e-02 5.339e-01 2.341e-01 -3.955e-03 / + CHEB/ -2.217e-01 2.667e-01 1.095e-01 1.467e-02 / + CHEB/ -1.130e-01 3.247e-02 2.332e-02 1.221e-02 / + CHEB/ -7.710e-02 -6.504e-02 -2.744e-03 9.826e-03 / + +! Reaction index: Chemkin #1377; RMG #69877 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(7420); +2BF_radical_1(4)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.824e+01 -7.389e-01 -8.531e-01 -1.325e-01 / + CHEB/ 2.008e+01 1.720e+00 2.767e-01 -3.095e-02 / + CHEB/ 9.614e-02 3.813e-01 1.704e-01 -2.507e-03 / + CHEB/ -1.143e-01 2.047e-01 9.984e-02 1.577e-02 / + CHEB/ -1.393e-01 4.721e-02 3.283e-02 1.600e-02 / + CHEB/ -1.154e-01 -4.309e-02 6.231e-04 8.517e-03 / + +! Reaction index: Chemkin #1378; RMG #69905 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(7420); +2BF_radical_2(6)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.646e+01 -1.473e+00 -6.197e-01 -3.807e-02 / + CHEB/ 1.963e+01 1.846e+00 -1.368e-02 -5.464e-02 / + CHEB/ -1.327e-01 6.472e-01 1.165e-01 -3.836e-02 / + CHEB/ -2.139e-01 2.788e-01 8.481e-02 2.925e-03 / + CHEB/ -1.201e-01 5.780e-02 3.633e-02 -1.404e-04 / + CHEB/ -8.124e-02 -4.456e-02 1.561e-02 -5.507e-05 / + +! Reaction index: Chemkin #1379; RMG #69933 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(7420); +2BF_radical_3(8)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.213e+01 -1.594e+00 -7.947e-01 -9.274e-02 / + CHEB/ 2.465e+01 2.235e+00 7.259e-02 -6.333e-02 / + CHEB/ -5.160e-02 5.534e-01 2.075e-01 -2.298e-02 / + CHEB/ -3.826e-02 1.222e-01 1.141e-01 2.116e-02 / + CHEB/ -2.996e-02 -6.599e-03 1.175e-02 1.518e-02 / + CHEB/ -8.701e-02 -2.996e-02 -9.942e-03 2.392e-03 / + +! Reaction index: Chemkin #1380; RMG #69961 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(7420); +C8H11O(10)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.769e+00 -2.826e-01 -7.594e-01 -1.318e-01 / + CHEB/ 1.453e+01 1.412e+00 2.237e-01 -2.803e-02 / + CHEB/ -2.714e-02 3.458e-01 2.018e-01 1.436e-02 / + CHEB/ -1.298e-01 1.705e-01 8.975e-02 2.145e-02 / + CHEB/ -3.706e-02 3.263e-02 1.490e-02 8.247e-03 / + CHEB/ -6.267e-02 -3.906e-02 -4.003e-03 5.325e-03 / + +! Reaction index: Chemkin #1381; RMG #69989 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(7420); +C8H11O(12)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.516e+00 1.587e-01 -8.012e-01 -1.840e-01 / + CHEB/ 1.335e+01 9.518e-01 3.177e-01 2.146e-02 / + CHEB/ 3.737e-01 2.211e-01 8.877e-02 5.112e-03 / + CHEB/ -1.029e-01 2.246e-01 8.954e-02 9.793e-03 / + CHEB/ -1.904e-01 5.925e-02 3.912e-02 1.476e-02 / + CHEB/ -1.348e-01 -3.416e-02 -2.737e-04 8.397e-03 / + +! Reaction index: Chemkin #1382; RMG #70017 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(7420); +C8H11O(1442)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.740e+01 -1.750e+00 -7.196e-01 -3.799e-02 / + CHEB/ 2.037e+01 1.994e+00 3.060e-02 -6.708e-02 / + CHEB/ 2.629e-02 6.811e-01 1.260e-01 -3.975e-02 / + CHEB/ -1.926e-01 3.022e-01 8.788e-02 -8.751e-04 / + CHEB/ -1.617e-01 6.102e-02 3.965e-02 2.368e-03 / + CHEB/ -1.159e-01 -4.735e-02 1.730e-02 2.646e-03 / + +! Reaction index: Chemkin #1383; RMG #70045 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(7420); +C8H11O(1433)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.611e+01 -1.953e+00 -8.602e-01 -9.642e-02 / + CHEB/ 1.914e+01 2.065e+00 7.055e-02 -5.497e-02 / + CHEB/ -1.428e-01 7.175e-01 1.546e-01 -3.050e-02 / + CHEB/ -1.649e-01 3.301e-01 1.076e-01 5.219e-03 / + CHEB/ -9.827e-02 5.612e-02 3.958e-02 3.230e-03 / + CHEB/ -8.906e-02 -6.049e-02 1.136e-02 2.076e-03 / + +! Reaction index: Chemkin #1384; RMG #70073 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C7H8O(7420); C3H6(177), R1_44(40); +C3H6(177)+C5H5O(1326)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.687e+01 -2.406e+00 -7.589e-01 -1.255e-01 / + CHEB/ 1.841e+01 1.655e+00 2.859e-01 -1.483e-02 / + CHEB/ 2.575e-01 2.896e-01 1.587e-01 -2.042e-03 / + CHEB/ 2.877e-02 1.566e-01 9.115e-02 2.172e-02 / + CHEB/ -2.162e-02 2.437e-02 2.085e-02 1.575e-02 / + CHEB/ -6.256e-02 -4.712e-02 -6.870e-03 5.848e-03 / + +! Reaction index: Chemkin #1385; RMG #70101 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(7420); +C8H11O(1730)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.050e-01 4.318e-01 -5.607e-01 -8.639e-02 / + CHEB/ 7.804e+00 8.876e-01 1.969e-01 -1.787e-02 / + CHEB/ 2.429e-01 2.883e-01 1.155e-01 -1.509e-05 / + CHEB/ -4.999e-02 1.845e-01 7.668e-02 8.920e-03 / + CHEB/ -4.452e-02 2.024e-02 2.405e-02 1.249e-02 / + CHEB/ -3.840e-02 -4.409e-02 -2.890e-03 8.495e-03 / + +! Reaction index: Chemkin #1386; RMG #70190 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(7420); +C8H11O(3731)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.934e-01 1.152e+00 -2.900e-01 -1.695e-02 / + CHEB/ 1.022e+01 2.535e-01 4.562e-02 -1.601e-02 / + CHEB/ -7.532e-02 1.992e-01 4.504e-02 -1.974e-02 / + CHEB/ -1.578e-01 1.326e-01 3.346e-02 -1.059e-02 / + CHEB/ -7.889e-02 3.538e-02 1.845e-02 3.115e-03 / + CHEB/ -2.939e-02 -4.146e-03 9.508e-03 6.318e-03 / + +! Reaction index: Chemkin #1387; RMG #41289 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(7414); +C8H11O(14)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.173e+00 -6.317e-01 -1.004e+00 -2.731e-02 / + CHEB/ 9.478e+00 2.006e+00 8.977e-02 -7.813e-02 / + CHEB/ -5.403e-01 7.307e-01 1.269e-01 -4.729e-02 / + CHEB/ -4.052e-01 4.270e-01 8.392e-02 -1.731e-02 / + CHEB/ -2.927e-01 1.432e-01 4.015e-02 3.672e-03 / + CHEB/ -1.652e-01 -1.438e-02 1.742e-02 6.653e-03 / + +! Reaction index: Chemkin #1388; RMG #64899 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(7414); +C8H11O(3608)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.754e+00 6.828e-01 -6.591e-01 4.162e-04 / + CHEB/ 3.122e+00 1.432e+00 -1.156e-02 -6.989e-02 / + CHEB/ -3.323e-01 5.900e-01 6.789e-02 -3.904e-02 / + CHEB/ -2.941e-01 3.233e-01 6.739e-02 -2.753e-02 / + CHEB/ -2.132e-01 1.038e-01 5.070e-02 -1.352e-03 / + CHEB/ -1.013e-01 -9.901e-03 2.747e-02 8.545e-03 / + +! Reaction index: Chemkin #1389; RMG #65076 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(7414); +C8H11O(1346)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.934e+00 3.342e-02 -8.281e-01 -2.627e-02 / + CHEB/ 3.952e+00 1.906e+00 5.040e-02 -7.932e-02 / + CHEB/ -4.234e-01 6.072e-01 9.942e-02 -3.089e-02 / + CHEB/ -2.939e-01 3.442e-01 7.555e-02 -2.152e-02 / + CHEB/ -2.205e-01 1.078e-01 4.942e-02 1.350e-04 / + CHEB/ -1.156e-01 -2.197e-02 2.285e-02 7.459e-03 / + +! Reaction index: Chemkin #1390; RMG #69843 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C8H11O(7414); +2BF_radical_0(2)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.410e+01 -8.378e-01 -1.238e+00 -7.697e-02 / + CHEB/ 1.698e+01 2.240e+00 2.477e-01 -7.296e-02 / + CHEB/ -5.642e-01 7.715e-01 1.940e-01 -3.093e-02 / + CHEB/ -4.261e-01 4.493e-01 1.048e-01 -1.024e-02 / + CHEB/ -2.370e-01 1.249e-01 3.920e-02 5.507e-03 / + CHEB/ -1.301e-01 -3.761e-02 1.276e-02 6.874e-03 / + +! Reaction index: Chemkin #1391; RMG #69871 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), C8H11O(7414); +2BF_radical_1(4)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.512e+01 -7.498e-01 -1.133e+00 -9.214e-02 / + CHEB/ 1.652e+01 2.314e+00 2.547e-01 -5.786e-02 / + CHEB/ -5.261e-01 6.666e-01 1.430e-01 -1.609e-02 / + CHEB/ -3.616e-01 4.299e-01 9.049e-02 -9.007e-03 / + CHEB/ -2.764e-01 1.729e-01 4.607e-02 4.410e-03 / + CHEB/ -1.712e-01 -7.432e-03 1.572e-02 5.346e-03 / + +! Reaction index: Chemkin #1392; RMG #69899 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), C8H11O(7414); +2BF_radical_2(6)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.331e+01 -1.516e+00 -8.090e-01 -1.422e-02 / + CHEB/ 1.613e+01 2.224e+00 3.181e-03 -4.741e-02 / + CHEB/ -6.659e-01 8.362e-01 7.048e-02 -3.019e-02 / + CHEB/ -4.165e-01 4.729e-01 5.619e-02 -5.241e-03 / + CHEB/ -2.509e-01 1.853e-01 2.741e-02 -2.325e-03 / + CHEB/ -1.450e-01 8.552e-03 1.312e-02 -3.486e-03 / + +! Reaction index: Chemkin #1393; RMG #69927 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), C8H11O(7414); +2BF_radical_3(8)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.913e+01 -1.668e+00 -9.879e-01 -6.271e-02 / + CHEB/ 2.131e+01 2.589e+00 6.101e-02 -5.192e-02 / + CHEB/ -5.841e-01 8.052e-01 1.435e-01 -2.913e-02 / + CHEB/ -2.905e-01 3.590e-01 1.047e-01 -5.003e-03 / + CHEB/ -1.797e-01 1.130e-01 2.766e-02 9.884e-03 / + CHEB/ -1.431e-01 2.340e-03 -4.227e-03 5.542e-03 / + +! Reaction index: Chemkin #1394; RMG #69955 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(7414); +C8H11O(10)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.251e+00 6.199e-02 -1.040e+00 -1.110e-01 / + CHEB/ 1.114e+01 2.036e+00 2.114e-01 -5.290e-02 / + CHEB/ -5.796e-01 6.130e-01 1.871e-01 -1.356e-02 / + CHEB/ -3.555e-01 3.438e-01 1.035e-01 -1.740e-03 / + CHEB/ -1.597e-01 1.052e-01 3.705e-02 4.013e-03 / + CHEB/ -1.067e-01 -2.559e-02 1.164e-02 5.140e-03 / + +! Reaction index: Chemkin #1395; RMG #69983 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C8H11O(7414); +C8H11O(12)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.322e+00 3.048e-01 -1.160e+00 -1.544e-01 / + CHEB/ 9.488e+00 1.801e+00 3.313e-01 -3.403e-02 / + CHEB/ -2.804e-01 4.406e-01 1.094e-01 -9.613e-03 / + CHEB/ -2.740e-01 3.494e-01 9.832e-02 -5.900e-03 / + CHEB/ -2.845e-01 1.410e-01 6.049e-02 7.488e-03 / + CHEB/ -1.803e-01 -1.122e-02 1.790e-02 7.246e-03 / + +! Reaction index: Chemkin #1396; RMG #70011 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), C8H11O(7414); +C8H11O(1442)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.421e+01 -1.810e+00 -9.032e-01 -7.850e-03 / + CHEB/ 1.689e+01 2.354e+00 4.385e-02 -6.241e-02 / + CHEB/ -5.040e-01 8.622e-01 7.811e-02 -3.266e-02 / + CHEB/ -3.934e-01 4.934e-01 5.763e-02 -9.270e-03 / + CHEB/ -2.918e-01 1.894e-01 3.049e-02 1.836e-04 / + CHEB/ -1.799e-01 7.255e-03 1.493e-02 -5.721e-04 / + +! Reaction index: Chemkin #1397; RMG #70039 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), C8H11O(7414); +C8H11O(1433)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.301e+01 -2.023e+00 -1.060e+00 -6.933e-02 / + CHEB/ 1.565e+01 2.457e+00 8.400e-02 -5.065e-02 / + CHEB/ -6.687e-01 9.174e-01 1.078e-01 -2.532e-02 / + CHEB/ -3.632e-01 5.276e-01 7.869e-02 -4.529e-03 / + CHEB/ -2.274e-01 1.828e-01 3.121e-02 9.400e-04 / + CHEB/ -1.519e-01 -8.953e-03 9.698e-03 -1.109e-03 / + +! Reaction index: Chemkin #1398; RMG #70067 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C3H6(177), C8H11O(7414); C5H5O(1326), C8H11O(7414); +C3H6(177)+C5H5O(1326)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.409e+01 -2.253e+00 -1.037e+00 -9.883e-02 / + CHEB/ 1.475e+01 2.383e+00 2.850e-01 -4.090e-02 / + CHEB/ -3.880e-01 5.951e-01 1.392e-01 -2.329e-02 / + CHEB/ -2.160e-01 3.656e-01 9.748e-02 -6.486e-03 / + CHEB/ -1.450e-01 1.214e-01 4.591e-02 8.857e-03 / + CHEB/ -1.074e-01 -3.353e-02 1.092e-02 6.525e-03 / + +! Reaction index: Chemkin #1399; RMG #70095 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(7414); +C8H11O(1730)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.394e+00 3.051e-01 -7.683e-01 -4.185e-02 / + CHEB/ 2.998e+00 1.977e+00 1.093e-01 -6.830e-02 / + CHEB/ -5.617e-01 6.075e-01 1.234e-01 -1.639e-02 / + CHEB/ -2.870e-01 3.285e-01 7.963e-02 -1.301e-02 / + CHEB/ -1.684e-01 9.804e-02 4.403e-02 2.383e-03 / + CHEB/ -9.914e-02 -2.505e-02 1.705e-02 6.314e-03 / + +! Reaction index: Chemkin #1400; RMG #70209 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C8H11O(7414); +C8H11O(3731)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.412e+00 1.189e+00 -3.550e-01 3.426e-02 / + CHEB/ 1.307e+00 1.180e+00 -1.538e-01 -6.713e-02 / + CHEB/ -4.914e-01 5.050e-01 2.132e-02 -4.164e-02 / + CHEB/ -3.018e-01 2.410e-01 3.571e-02 -1.746e-02 / + CHEB/ -1.521e-01 8.079e-02 3.619e-02 -5.452e-03 / + CHEB/ -5.824e-02 7.291e-04 2.420e-02 3.822e-03 / + +! Reaction index: Chemkin #1401; RMG #1000 +! Library reaction: CurranPentane +! Flux pairs: C3H3(149), hcch(101); OH_rad(18), CH2O(86); +OH_rad(18)+C3H3(149)<=>CH2O(86)+hcch(101) 2.000000e+12 0.000 0.000 + +! Reaction index: Chemkin #1402; RMG #1002 +! Library reaction: CurranPentane +! Flux pairs: C3H3(149), C2H4(103); OH_rad(18), CO(108); +OH_rad(18)+C3H3(149)<=>CO(108)+C2H4(103) 1.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1403; RMG #11735 +! PDep reaction: PDepNetwork #40 +! Flux pairs: C5H5O(1326), CHCHO(145); C5H5O(1326), C3H3(149); +C5H5O(1326)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.922e+01 1.272e+00 -3.722e-01 -1.077e-01 / + CHEB/ 3.287e+01 2.070e-01 1.115e-01 3.681e-02 / + CHEB/ 2.268e-01 -3.045e-03 7.396e-05 4.230e-05 / + CHEB/ 2.557e-01 2.992e-02 5.622e-03 -7.621e-03 / + CHEB/ 1.062e-01 1.867e-02 6.313e-03 -1.078e-03 / + CHEB/ -3.146e-02 8.963e-03 5.063e-03 2.274e-03 / + +! Reaction index: Chemkin #1404; RMG #12510 +! PDep reaction: PDepNetwork #119 +! Flux pairs: C5H5O(1347), CHCHO(145); C5H5O(1347), C3H3(149); +C5H5O(1347)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.912e+01 1.730e+00 -1.542e-01 -5.638e-02 / + CHEB/ 2.469e+01 1.134e-01 5.980e-02 1.688e-02 / + CHEB/ -2.907e-01 2.263e-02 1.511e-02 7.403e-03 / + CHEB/ -2.393e-01 2.545e-02 1.387e-02 4.510e-03 / + CHEB/ -1.216e-01 2.085e-02 1.108e-02 3.303e-03 / + CHEB/ -2.826e-02 6.390e-03 3.631e-03 1.336e-03 / + +! Reaction index: Chemkin #1405; RMG #15185 +! PDep reaction: PDepNetwork #127 +! Flux pairs: C5H5O(2020), CHCHO(145); C5H5O(2020), C3H3(149); +C5H5O(2020)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.784e+01 1.652e+00 -1.600e-01 -3.400e-02 / + CHEB/ 2.302e+01 2.431e-01 8.168e-02 -7.250e-03 / + CHEB/ -1.155e-01 6.136e-03 1.479e-02 9.563e-03 / + CHEB/ -3.831e-02 6.978e-03 7.073e-03 5.553e-03 / + CHEB/ -6.595e-02 1.519e-02 7.287e-03 2.166e-03 / + CHEB/ -5.433e-02 5.649e-03 2.672e-03 5.645e-04 / + +! Reaction index: Chemkin #1406; RMG #17307 +! PDep reaction: PDepNetwork #192 +! Flux pairs: C#CCCCC(1348), C3H3(149); C#CCCCC(1348), NC3H7(175); +C#CCCCC(1348)(+M)<=>C3H3(149)+NC3H7(175)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.574e+01 1.703e-01 -3.884e-02 1.661e-03 / + CHEB/ 2.382e+01 3.122e-01 -6.822e-02 1.720e-03 / + CHEB/ -3.521e-01 2.395e-01 -4.516e-02 -1.616e-03 / + CHEB/ -1.853e-01 1.506e-01 -1.956e-02 -4.193e-03 / + CHEB/ -9.474e-02 7.348e-02 -1.117e-03 -4.471e-03 / + CHEB/ -4.085e-02 2.337e-02 6.653e-03 -2.790e-03 / + +! Reaction index: Chemkin #1407; RMG #18692 +! PDep reaction: PDepNetwork #211 +! Flux pairs: CdCCdCCJdO(406), CHCHO(145); CdCCdCCJdO(406), C3H3(149); +CdCCdCCJdO(406)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.531e+01 7.783e-01 -5.328e-01 -8.533e-02 / + CHEB/ 2.851e+01 5.540e-01 1.870e-01 -1.394e-02 / + CHEB/ -4.689e-01 7.470e-02 5.758e-02 2.521e-02 / + CHEB/ -1.445e-01 5.229e-02 1.773e-02 2.239e-03 / + CHEB/ -7.645e-02 3.513e-02 9.755e-03 -2.088e-03 / + CHEB/ -6.405e-02 1.042e-02 5.412e-03 9.309e-04 / + +! Reaction index: Chemkin #1408; RMG #19826 +! PDep reaction: PDepNetwork #220 +! Flux pairs: C5H5O(2021), CHCHO(145); C5H5O(2021), C3H3(149); +C5H5O(2021)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.549e+01 8.734e-01 -5.056e-01 -9.205e-02 / + CHEB/ 2.002e+01 5.603e-01 2.053e-01 -1.219e-03 / + CHEB/ -5.972e-01 8.885e-02 6.220e-02 2.695e-02 / + CHEB/ -2.846e-01 5.891e-02 2.076e-02 2.481e-03 / + CHEB/ -1.351e-01 4.164e-02 1.395e-02 -8.297e-04 / + CHEB/ -6.247e-02 1.384e-02 8.387e-03 2.584e-03 / + +! Reaction index: Chemkin #1409; RMG #68644 +! PDep reaction: PDepNetwork #912 +! Flux pairs: C6H10(2733), C3H3(149); C6H10(2733), NC3H7(175); +C6H10(2733)(+M)<=>C3H3(149)+NC3H7(175)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.958e+00 2.194e-01 -9.339e-02 -2.172e-02 / + CHEB/ 1.139e+01 5.293e-01 -7.055e-02 5.836e-03 / + CHEB/ 1.311e-01 3.664e-01 -4.315e-02 -3.996e-03 / + CHEB/ -3.089e-01 2.096e-01 9.727e-04 -3.062e-03 / + CHEB/ -2.433e-01 7.167e-02 1.570e-02 -3.856e-03 / + CHEB/ -8.866e-02 -2.973e-03 1.320e-02 -2.205e-03 / + +! Reaction index: Chemkin #1410; RMG #71554 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(7420); +C8H11O(7414)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.319e+01 2.596e-01 -5.220e-01 -8.269e-03 / + CHEB/ 2.129e+01 1.080e+00 1.562e-01 -9.167e-02 / + CHEB/ -1.052e-01 3.046e-01 1.345e-01 2.051e-03 / + CHEB/ -2.458e-01 9.068e-02 6.244e-02 1.808e-02 / + CHEB/ -1.422e-01 5.079e-02 2.014e-02 7.692e-03 / + CHEB/ -6.040e-02 5.751e-03 5.529e-03 4.007e-03 / + +! Reaction index: Chemkin #1411; RMG #71555 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1374); +C8H11O(7414)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.414e+01 -2.168e+00 -1.125e+00 -9.841e-02 / + CHEB/ 2.389e+01 2.605e+00 2.657e-01 -1.100e-01 / + CHEB/ 1.334e-01 5.612e-01 2.449e-01 -1.424e-02 / + CHEB/ -2.043e-01 2.514e-01 1.451e-01 2.279e-02 / + CHEB/ -1.671e-01 8.509e-02 4.060e-02 1.666e-02 / + CHEB/ -1.245e-01 -4.075e-02 -1.989e-04 7.514e-03 / + +! Reaction index: Chemkin #1412; RMG #71556 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), C2H4(103); C8H11O(7414), C6H7O(1325); +C8H11O(7414)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.358e+01 -2.341e+00 -1.242e+00 -1.030e-01 / + CHEB/ 2.428e+01 2.608e+00 3.469e-01 -1.129e-01 / + CHEB/ -2.938e-02 6.474e-01 2.683e-01 -2.995e-03 / + CHEB/ -2.388e-01 2.637e-01 1.194e-01 1.643e-02 / + CHEB/ -1.628e-01 7.445e-02 3.370e-02 9.621e-03 / + CHEB/ -1.192e-01 -3.893e-02 6.273e-03 7.769e-03 / + +! Reaction index: Chemkin #1413; RMG #71557 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1397); +C8H11O(7414)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.299e+01 -3.042e+00 -8.301e-01 -8.150e-03 / + CHEB/ 2.297e+01 2.805e+00 4.805e-02 -1.066e-01 / + CHEB/ -1.924e-01 8.070e-01 1.277e-01 -2.904e-02 / + CHEB/ -2.472e-01 3.082e-01 7.602e-02 7.824e-03 / + CHEB/ -1.646e-01 1.215e-01 3.686e-02 -3.541e-03 / + CHEB/ -1.254e-01 -1.135e-02 2.248e-02 -4.613e-03 / + +! Reaction index: Chemkin #1414; RMG #71559 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1422); +C8H11O(7414)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.321e+01 -3.017e+00 -9.412e-01 -3.912e-02 / + CHEB/ 2.369e+01 3.074e+00 6.387e-02 -1.374e-01 / + CHEB/ -2.643e-01 7.861e-01 2.295e-01 -1.386e-02 / + CHEB/ -3.814e-01 1.702e-01 1.201e-01 2.356e-02 / + CHEB/ -1.738e-01 3.390e-02 1.971e-02 8.530e-03 / + CHEB/ -7.984e-02 -1.461e-02 -2.502e-03 -1.648e-04 / + +! Reaction index: Chemkin #1415; RMG #71560 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(1423); +C8H11O(7414)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.153e+01 -3.182e+00 -8.328e-01 1.159e-03 / + CHEB/ 2.299e+01 2.786e+00 2.963e-02 -1.119e-01 / + CHEB/ -1.751e-01 8.375e-01 1.236e-01 -3.146e-02 / + CHEB/ -2.401e-01 3.288e-01 7.450e-02 7.913e-03 / + CHEB/ -1.638e-01 1.312e-01 3.480e-02 -3.710e-03 / + CHEB/ -1.264e-01 -6.950e-03 2.163e-02 -5.165e-03 / + +! Reaction index: Chemkin #1416; RMG #113868 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), C8H11O(7414); C6H6O(1445), C8H11O(7414); +C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.643e+00 -3.226e+00 -9.856e-01 -7.779e-02 / + CHEB/ 1.203e+01 2.893e+00 1.429e-01 -6.397e-02 / + CHEB/ -2.309e-01 7.640e-01 1.398e-01 -2.247e-02 / + CHEB/ -3.147e-01 2.809e-01 9.606e-02 5.039e-03 / + CHEB/ -2.073e-01 6.865e-02 3.063e-02 9.105e-03 / + CHEB/ -1.004e-01 -1.283e-02 -7.568e-04 1.450e-03 / + +! Reaction index: Chemkin #1417; RMG #73114 +! PDep reaction: PDepNetwork #927 +! Flux pairs: C7H8O(13162), C7H8O(7420); +C7H8O(13162)(+M)<=>C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.680e+00 2.226e+00 -5.876e-02 1.113e-02 / + CHEB/ -7.320e-01 3.786e-01 -7.581e-02 6.533e-03 / + CHEB/ -3.659e-01 2.571e-01 -2.523e-02 -9.162e-03 / + CHEB/ -2.333e-01 1.578e-01 1.221e-03 -1.123e-02 / + CHEB/ -1.510e-01 9.388e-02 5.930e-03 -5.287e-03 / + CHEB/ -9.368e-02 5.230e-02 4.136e-03 -2.910e-04 / + +! Reaction index: Chemkin #1418; RMG #47082 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(8514); +C8H11O(14)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.850e+00 -1.644e+00 -1.216e+00 -5.803e-03 / + CHEB/ 9.508e+00 2.470e+00 1.470e-01 -1.101e-01 / + CHEB/ -6.068e-01 7.504e-01 1.716e-01 -3.510e-02 / + CHEB/ -3.515e-01 4.541e-01 8.085e-02 -1.117e-02 / + CHEB/ -2.671e-01 1.932e-01 3.389e-02 -6.070e-04 / + CHEB/ -1.790e-01 1.301e-02 1.712e-02 3.697e-03 / + +! Reaction index: Chemkin #1419; RMG #65038 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(8514); +C8H11O(3608)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.986e+00 -4.634e-01 -8.680e-01 2.738e-02 / + CHEB/ 3.204e+00 2.008e+00 6.340e-03 -1.096e-01 / + CHEB/ -4.099e-01 7.023e-01 1.261e-01 -4.048e-02 / + CHEB/ -2.584e-01 3.776e-01 7.948e-02 -1.902e-02 / + CHEB/ -1.937e-01 1.550e-01 4.641e-02 -1.128e-03 / + CHEB/ -1.185e-01 1.233e-02 2.670e-02 5.822e-03 / + +! Reaction index: Chemkin #1420; RMG #70597 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C8H11O(8514); +C8H11O(3731)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.372e+00 -2.498e-01 -5.010e-01 5.738e-02 / + CHEB/ 1.709e+00 1.780e+00 -2.140e-01 -8.503e-02 / + CHEB/ -5.101e-01 7.108e-01 5.898e-02 -5.650e-02 / + CHEB/ -2.572e-01 3.300e-01 5.780e-02 -1.699e-02 / + CHEB/ -1.300e-01 1.384e-01 3.734e-02 -2.299e-03 / + CHEB/ -7.858e-02 2.729e-02 2.302e-02 4.216e-03 / + +! Reaction index: Chemkin #1421; RMG #70999 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C8H11O(8514); +2BF_radical_0(2)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.476e+01 -1.767e+00 -1.443e+00 -6.030e-02 / + CHEB/ 1.696e+01 2.691e+00 3.130e-01 -9.903e-02 / + CHEB/ -6.375e-01 7.668e-01 2.269e-01 -1.621e-02 / + CHEB/ -3.689e-01 4.694e-01 9.690e-02 -7.106e-03 / + CHEB/ -2.090e-01 1.749e-01 3.589e-02 -8.680e-05 / + CHEB/ -1.455e-01 -1.201e-02 1.583e-02 4.370e-03 / + +! Reaction index: Chemkin #1422; RMG #71045 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), C8H11O(8514); +2BF_radical_1(4)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.578e+01 -1.746e+00 -1.336e+00 -6.806e-02 / + CHEB/ 1.655e+01 2.759e+00 3.117e-01 -8.557e-02 / + CHEB/ -5.904e-01 6.758e-01 1.826e-01 -5.361e-03 / + CHEB/ -3.072e-01 4.534e-01 8.697e-02 -4.690e-03 / + CHEB/ -2.500e-01 2.234e-01 4.028e-02 -2.958e-04 / + CHEB/ -1.870e-01 2.037e-02 1.592e-02 2.365e-03 / + +! Reaction index: Chemkin #1423; RMG #71091 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), C8H11O(8514); +2BF_radical_2(6)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.397e+01 -2.528e+00 -1.009e+00 7.359e-03 / + CHEB/ 1.618e+01 2.651e+00 7.552e-02 -7.733e-02 / + CHEB/ -7.176e-01 8.259e-01 1.197e-01 -1.614e-02 / + CHEB/ -3.531e-01 4.808e-01 5.572e-02 1.860e-03 / + CHEB/ -2.188e-01 2.279e-01 2.253e-02 -5.469e-03 / + CHEB/ -1.580e-01 3.304e-02 1.348e-02 -5.232e-03 / + +! Reaction index: Chemkin #1424; RMG #71137 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), C8H11O(8514); +2BF_radical_3(8)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.979e+01 -2.659e+00 -1.184e+00 -4.324e-02 / + CHEB/ 2.134e+01 3.010e+00 1.376e-01 -7.960e-02 / + CHEB/ -6.430e-01 7.901e-01 1.886e-01 -1.455e-02 / + CHEB/ -2.316e-01 3.722e-01 1.021e-01 -8.654e-04 / + CHEB/ -1.509e-01 1.598e-01 2.457e-02 4.496e-03 / + CHEB/ -1.575e-01 2.699e-02 -2.047e-03 3.579e-03 / + +! Reaction index: Chemkin #1425; RMG #71183 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(8514); +C8H11O(10)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.933e+00 -8.508e-01 -1.252e+00 -9.657e-02 / + CHEB/ 1.110e+01 2.518e+00 2.725e-01 -8.498e-02 / + CHEB/ -6.674e-01 6.298e-01 2.208e-01 -1.851e-03 / + CHEB/ -3.072e-01 3.752e-01 9.813e-02 1.190e-04 / + CHEB/ -1.358e-01 1.598e-01 3.602e-02 -2.027e-03 / + CHEB/ -1.232e-01 5.242e-04 1.609e-02 2.475e-03 / + +! Reaction index: Chemkin #1426; RMG #71229 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C8H11O(8514); +C8H11O(12)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.009e+00 -6.849e-01 -1.369e+00 -1.283e-01 / + CHEB/ 9.489e+00 2.294e+00 3.709e-01 -6.882e-02 / + CHEB/ -3.616e-01 4.888e-01 1.483e-01 -5.831e-03 / + CHEB/ -2.291e-01 3.848e-01 9.918e-02 -3.272e-03 / + CHEB/ -2.599e-01 1.904e-01 5.728e-02 2.372e-03 / + CHEB/ -1.945e-01 1.328e-02 2.019e-02 3.682e-03 / + +! Reaction index: Chemkin #1427; RMG #71275 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), C8H11O(8514); +C8H11O(1442)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.487e+01 -2.826e+00 -1.104e+00 1.356e-02 / + CHEB/ 1.694e+01 2.779e+00 1.164e-01 -9.175e-02 / + CHEB/ -5.534e-01 8.511e-01 1.280e-01 -1.838e-02 / + CHEB/ -3.289e-01 5.008e-01 5.755e-02 -2.094e-03 / + CHEB/ -2.591e-01 2.313e-01 2.562e-02 -2.954e-03 / + CHEB/ -1.926e-01 3.126e-02 1.521e-02 -2.357e-03 / + +! Reaction index: Chemkin #1428; RMG #71321 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), C8H11O(8514); +C8H11O(1433)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.367e+01 -3.027e+00 -1.257e+00 -4.750e-02 / + CHEB/ 1.569e+01 2.886e+00 1.571e-01 -7.963e-02 / + CHEB/ -7.238e-01 9.049e-01 1.552e-01 -1.122e-02 / + CHEB/ -3.013e-01 5.348e-01 7.677e-02 2.117e-03 / + CHEB/ -1.958e-01 2.255e-01 2.584e-02 -2.503e-03 / + CHEB/ -1.652e-01 1.570e-02 1.001e-02 -2.915e-03 / + +! Reaction index: Chemkin #1429; RMG #71367 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C3H6(177), C8H11O(8514); C5H5O(1326), C8H11O(8514); +C3H6(177)+C5H5O(1326)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.476e+01 -3.205e+00 -1.239e+00 -7.846e-02 / + CHEB/ 1.474e+01 2.870e+00 3.414e-01 -7.248e-02 / + CHEB/ -4.817e-01 6.186e-01 1.773e-01 -1.337e-02 / + CHEB/ -1.764e-01 3.975e-01 9.264e-02 -3.270e-03 / + CHEB/ -1.273e-01 1.759e-01 4.120e-02 2.861e-03 / + CHEB/ -1.268e-01 -5.716e-03 1.304e-02 3.128e-03 / + +! Reaction index: Chemkin #1430; RMG #71413 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(8514); +C8H11O(1346)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.211e+00 -1.066e+00 -1.030e+00 -6.116e-04 / + CHEB/ 4.009e+00 2.437e+00 7.847e-02 -1.132e-01 / + CHEB/ -5.045e-01 6.936e-01 1.464e-01 -2.989e-02 / + CHEB/ -2.563e-01 3.950e-01 8.092e-02 -1.553e-02 / + CHEB/ -1.996e-01 1.613e-01 4.418e-02 -1.442e-03 / + CHEB/ -1.318e-01 2.866e-03 2.242e-02 4.641e-03 / + +! Reaction index: Chemkin #1431; RMG #71459 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(8514); +C8H11O(1730)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.675e+00 -7.925e-01 -9.690e-01 -1.558e-02 / + CHEB/ 3.055e+00 2.501e+00 1.383e-01 -1.002e-01 / + CHEB/ -6.439e-01 6.905e-01 1.698e-01 -1.553e-02 / + CHEB/ -2.515e-01 3.818e-01 8.523e-02 -8.071e-03 / + CHEB/ -1.504e-01 1.562e-01 3.934e-02 -2.593e-04 / + CHEB/ -1.183e-01 4.058e-03 1.704e-02 2.930e-03 / + +! Reaction index: Chemkin #1432; RMG #71521 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), C8H11O(8514); +C8H11O(7414)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.006e+00 4.079e-01 -1.069e-01 9.450e-03 / + CHEB/ 3.837e+00 7.223e-01 -1.731e-01 7.723e-03 / + CHEB/ -1.007e-01 5.151e-01 -9.114e-02 -1.031e-02 / + CHEB/ -2.041e-01 3.122e-01 -2.634e-02 -1.675e-02 / + CHEB/ -1.571e-01 1.683e-01 3.991e-03 -1.201e-02 / + CHEB/ -9.797e-02 7.938e-02 1.250e-02 -5.070e-03 / + +! Reaction index: Chemkin #1433; RMG #72751 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(7420); +C8H11O(8514)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.548e+01 -7.685e-01 -7.641e-01 3.860e-03 / + CHEB/ 2.262e+01 1.643e+00 1.842e-01 -1.385e-01 / + CHEB/ -1.488e-01 4.038e-01 1.869e-01 1.204e-03 / + CHEB/ -1.718e-01 1.443e-01 7.892e-02 1.924e-02 / + CHEB/ -1.047e-01 1.034e-01 2.799e-02 4.126e-03 / + CHEB/ -6.950e-02 2.881e-02 1.259e-02 2.684e-03 / + +! Reaction index: Chemkin #1434; RMG #72752 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1374); +C8H11O(8514)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.635e+01 -3.074e+00 -1.332e+00 -9.292e-02 / + CHEB/ 2.519e+01 3.148e+00 3.041e-01 -1.462e-01 / + CHEB/ 6.285e-02 5.928e-01 2.801e-01 -5.910e-03 / + CHEB/ -1.335e-01 2.672e-01 1.441e-01 2.338e-02 / + CHEB/ -1.285e-01 1.262e-01 4.188e-02 9.987e-03 / + CHEB/ -1.331e-01 -1.861e-02 6.524e-03 5.068e-03 / + +! Reaction index: Chemkin #1435; RMG #72753 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), C2H4(103); C8H11O(8514), C6H7O(1325); +C8H11O(8514)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.578e+01 -3.234e+00 -1.451e+00 -9.699e-02 / + CHEB/ 2.557e+01 3.115e+00 3.888e-01 -1.455e-01 / + CHEB/ -9.506e-02 6.685e-01 2.972e-01 3.717e-03 / + CHEB/ -1.652e-01 2.884e-01 1.178e-01 1.588e-02 / + CHEB/ -1.244e-01 1.212e-01 3.658e-02 4.056e-03 / + CHEB/ -1.280e-01 -1.660e-02 1.243e-02 5.547e-03 / + +! Reaction index: Chemkin #1436; RMG #72754 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1397); +C8H11O(8514)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.519e+01 -3.991e+00 -1.032e+00 3.160e-04 / + CHEB/ 2.430e+01 3.311e+00 9.385e-02 -1.408e-01 / + CHEB/ -2.491e-01 8.370e-01 1.615e-01 -2.077e-02 / + CHEB/ -1.788e-01 3.359e-01 7.306e-02 1.043e-02 / + CHEB/ -1.304e-01 1.721e-01 3.496e-02 -7.529e-03 / + CHEB/ -1.360e-01 1.527e-02 2.551e-02 -6.306e-03 / + +! Reaction index: Chemkin #1437; RMG #72756 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1422); +C8H11O(8514)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.541e+01 -3.942e+00 -1.142e+00 -3.204e-02 / + CHEB/ 2.502e+01 3.587e+00 1.149e-01 -1.694e-01 / + CHEB/ -3.311e-01 8.144e-01 2.602e-01 -5.123e-03 / + CHEB/ -3.158e-01 1.995e-01 1.139e-01 2.353e-02 / + CHEB/ -1.395e-01 8.550e-02 1.902e-02 2.893e-03 / + CHEB/ -8.984e-02 1.038e-02 2.603e-03 -1.694e-03 / + +! Reaction index: Chemkin #1438; RMG #72757 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(1423); +C8H11O(8514)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.374e+01 -4.147e+00 -1.034e+00 1.077e-02 / + CHEB/ 2.433e+01 3.284e+00 7.485e-02 -1.457e-01 / + CHEB/ -2.278e-01 8.663e-01 1.582e-01 -2.309e-02 / + CHEB/ -1.707e-01 3.558e-01 7.178e-02 1.076e-02 / + CHEB/ -1.290e-01 1.821e-01 3.232e-02 -7.591e-03 / + CHEB/ -1.366e-01 2.062e-02 2.406e-02 -6.824e-03 / + +! Reaction index: Chemkin #1439; RMG #113869 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), C8H11O(8514); C6H6O(1445), C8H11O(8514); +C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.332e+00 -4.137e+00 -1.175e+00 -6.252e-02 / + CHEB/ 1.201e+01 3.352e+00 2.230e-01 -9.030e-02 / + CHEB/ -3.178e-01 7.586e-01 1.716e-01 -6.586e-03 / + CHEB/ -2.709e-01 3.072e-01 8.642e-02 7.060e-03 / + CHEB/ -1.885e-01 1.247e-01 2.802e-02 3.161e-03 / + CHEB/ -1.207e-01 1.438e-02 2.127e-03 1.863e-04 / + +! Reaction index: Chemkin #1440; RMG #74518 +! PDep reaction: PDepNetwork #316 +! Flux pairs: C6H6O(1445), C6H7O(1777); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+C6H6O(1445)(+M)<=>O2(16)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.956e-01 -1.482e-02 -1.018e-02 -5.579e-03 / + CHEB/ 7.446e+00 1.169e-02 8.011e-03 4.368e-03 / + CHEB/ 2.758e-01 6.935e-04 4.857e-04 2.765e-04 / + CHEB/ 7.938e-02 2.632e-03 1.787e-03 9.571e-04 / + CHEB/ 2.226e-02 7.579e-05 6.066e-05 4.259e-05 / + CHEB/ 8.778e-03 -9.990e-04 -6.739e-04 -3.558e-04 / + +! Reaction index: Chemkin #1441; RMG #25920 +! PDep reaction: PDepNetwork #98 +! Flux pairs: C8H10O(1422), C8H10O(4557); +C8H10O(1422)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.936e+01 1.007e+00 -2.019e-01 -5.160e-02 / + CHEB/ 2.206e+01 1.654e+00 -1.867e-01 -4.115e-02 / + CHEB/ 6.623e-01 6.041e-01 -1.600e-02 -5.086e-03 / + CHEB/ -3.943e-01 1.435e-02 8.984e-02 2.566e-02 / + CHEB/ -3.398e-01 -5.721e-02 4.546e-02 8.993e-03 / + CHEB/ -5.580e-02 3.880e-02 -9.255e-03 -7.747e-03 / + +! Reaction index: Chemkin #1442; RMG #45043 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(4557); +C8H10O(1374)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.243e+01 1.905e+00 -5.278e-01 -1.599e-02 / + CHEB/ 2.500e+01 1.099e+00 1.287e-01 -6.711e-02 / + CHEB/ -5.176e-01 2.142e-01 6.167e-02 8.054e-03 / + CHEB/ -3.144e-01 6.511e-02 2.420e-02 1.538e-02 / + CHEB/ -1.875e-01 6.543e-02 1.719e-02 -9.551e-04 / + CHEB/ -1.251e-01 3.629e-02 1.590e-02 -3.446e-03 / + +! Reaction index: Chemkin #1443; RMG #45085 +! PDep reaction: PDepNetwork #491 +! Flux pairs: C8H10O(1397), C8H10O(4557); +C8H10O(1397)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.196e+01 1.994e+00 -2.211e-01 -6.058e-02 / + CHEB/ 1.571e+01 7.488e-01 6.151e-03 7.251e-03 / + CHEB/ -3.535e-01 3.002e-01 -4.554e-02 -7.731e-03 / + CHEB/ -2.079e-01 1.889e-01 5.765e-03 -1.048e-02 / + CHEB/ -1.178e-01 9.401e-02 2.818e-02 3.757e-04 / + CHEB/ -7.785e-02 2.475e-02 1.668e-02 3.571e-03 / + +! Reaction index: Chemkin #1444; RMG #45132 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C8H10O(8037), C8H10O(4557); +C8H10O(8037)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.030e+01 3.000e+00 7.671e-02 -5.701e-02 / + CHEB/ 1.400e+01 2.696e-01 -4.052e-02 8.200e-02 / + CHEB/ -4.710e-01 3.097e-01 -9.109e-02 -1.174e-02 / + CHEB/ -3.533e-01 2.050e-01 -1.310e-03 -1.885e-02 / + CHEB/ -1.947e-01 6.118e-02 2.287e-02 9.907e-04 / + CHEB/ -8.040e-02 -4.872e-04 8.040e-03 3.859e-03 / + +! Reaction index: Chemkin #1445; RMG #47546 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(4557); C6H6O(1445), C8H10O(4557); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.505e+01 -1.286e-02 -6.384e-01 -8.823e-02 / + CHEB/ 2.001e+01 1.716e+00 3.532e-01 -3.175e-02 / + CHEB/ -7.550e-01 8.879e-02 1.397e-01 4.413e-02 / + CHEB/ -3.719e-01 -4.858e-02 1.371e-02 2.469e-02 / + CHEB/ -8.128e-02 5.123e-02 6.535e-03 -1.165e-03 / + CHEB/ -2.095e-02 4.194e-02 1.310e-02 -1.513e-03 / + +! Reaction index: Chemkin #1446; RMG #47895 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(4557); +C8H10O(1884)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.271e+00 2.851e+00 -2.903e-01 -2.284e-02 / + CHEB/ -2.315e-01 8.191e-01 9.305e-02 -3.438e-02 / + CHEB/ -3.746e-01 1.278e-01 6.434e-02 3.834e-03 / + CHEB/ -2.965e-01 2.662e-02 3.684e-02 1.949e-02 / + CHEB/ -1.641e-01 3.520e-02 1.676e-02 7.365e-03 / + CHEB/ -9.399e-02 1.897e-02 8.375e-03 -4.422e-04 / + +! Reaction index: Chemkin #1447; RMG #48110 +! PDep reaction: PDepNetwork #509 +! Flux pairs: C8H10O(8367), C8H10O(4557); +C8H10O(8367)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.371e+01 1.655e+00 -2.201e-01 -5.306e-02 / + CHEB/ 1.650e+01 3.622e-01 5.660e-02 2.956e-02 / + CHEB/ -1.094e-02 9.220e-02 -5.476e-02 2.346e-02 / + CHEB/ -5.956e-02 1.578e-01 -3.819e-02 3.772e-03 / + CHEB/ -6.253e-02 1.410e-01 -9.529e-03 -2.839e-04 / + CHEB/ -5.694e-02 7.346e-02 -3.558e-03 -3.311e-03 / + +! Reaction index: Chemkin #1448; RMG #48157 +! PDep reaction: PDepNetwork #510 +! Flux pairs: C8H10O(8231), C8H10O(4557); +C8H10O(8231)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.106e+01 3.544e+00 -1.368e-01 -7.680e-02 / + CHEB/ 1.442e+01 1.229e-01 1.536e-01 7.311e-03 / + CHEB/ -3.091e-01 -8.712e-03 -5.598e-03 2.819e-02 / + CHEB/ -2.524e-01 8.771e-02 -1.706e-02 2.025e-02 / + CHEB/ -1.859e-01 7.979e-02 -9.474e-04 1.042e-02 / + CHEB/ -9.562e-02 2.983e-02 1.307e-03 1.201e-03 / + +! Reaction index: Chemkin #1449; RMG #67539 +! PDep reaction: PDepNetwork #909 +! Flux pairs: C8H10O(1890), C8H10O(4557); +C8H10O(1890)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.472e+01 3.192e-01 -2.360e-01 -3.725e-02 / + CHEB/ 1.590e+01 1.089e+00 -3.080e-02 3.698e-02 / + CHEB/ -8.355e-01 4.342e-01 -2.092e-02 -1.098e-02 / + CHEB/ -5.586e-01 1.669e-01 5.095e-02 -1.516e-02 / + CHEB/ -2.245e-01 4.678e-02 4.025e-02 -8.969e-04 / + CHEB/ -8.969e-02 1.833e-02 2.487e-03 2.616e-03 / + +! Reaction index: Chemkin #1450; RMG #74549 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(8231); C6H6O(1445), C8H10O(8231); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.130e+01 -3.045e-01 -6.820e-01 -1.036e-01 / + CHEB/ 2.008e+01 1.643e+00 3.104e-01 -3.723e-02 / + CHEB/ -7.617e-01 1.551e-01 1.220e-01 3.478e-02 / + CHEB/ -5.655e-01 -5.481e-03 2.082e-02 3.113e-02 / + CHEB/ -2.434e-01 6.696e-02 7.716e-03 2.905e-03 / + CHEB/ -7.631e-02 5.918e-02 1.444e-02 -2.857e-03 / + +! Reaction index: Chemkin #1451; RMG #74550 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(8367); C6H6O(1445), C8H10O(8367); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.977e+01 -1.934e+00 -8.043e-01 -6.820e-02 / + CHEB/ 1.990e+01 2.064e+00 2.037e-01 -2.579e-02 / + CHEB/ -1.064e+00 3.108e-01 1.130e-01 1.619e-02 / + CHEB/ -6.057e-01 6.828e-02 2.583e-02 1.700e-02 / + CHEB/ -2.163e-01 1.232e-01 4.944e-03 -1.361e-03 / + CHEB/ -8.101e-02 9.158e-02 1.193e-02 -4.118e-03 / + +! Reaction index: Chemkin #1452; RMG #74715 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(8231); +C8H10O(1374)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.845e+01 1.576e+00 -5.617e-01 -3.241e-02 / + CHEB/ 2.506e+01 8.923e-01 1.269e-01 -5.374e-02 / + CHEB/ -5.127e-01 1.987e-01 3.026e-02 6.033e-03 / + CHEB/ -4.289e-01 1.186e-01 1.214e-02 1.871e-02 / + CHEB/ -2.916e-01 1.036e-01 1.205e-02 2.000e-03 / + CHEB/ -1.607e-01 5.203e-02 1.199e-02 -3.834e-03 / + +! Reaction index: Chemkin #1453; RMG #74716 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(8367); +C8H10O(1374)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.693e+01 -9.954e-02 -6.743e-01 2.654e-03 / + CHEB/ 2.496e+01 1.271e+00 2.759e-02 -3.896e-02 / + CHEB/ -7.642e-01 3.320e-01 2.409e-02 -7.843e-03 / + CHEB/ -4.507e-01 1.671e-01 1.848e-02 9.022e-03 / + CHEB/ -2.529e-01 1.395e-01 7.686e-03 5.592e-04 / + CHEB/ -1.549e-01 7.533e-02 7.083e-03 -3.816e-03 / + +! Reaction index: Chemkin #1454; RMG #74881 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C8H10O(8037), C8H10O(8231); +C8H10O(8037)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.427e+00 2.482e+00 -3.968e-02 -1.411e-01 / + CHEB/ 1.399e+01 1.966e-01 1.390e-01 7.886e-02 / + CHEB/ -4.693e-01 1.659e-01 -6.786e-02 7.506e-03 / + CHEB/ -4.648e-01 1.963e-01 4.208e-03 -2.672e-03 / + CHEB/ -3.138e-01 8.504e-02 3.109e-02 9.813e-03 / + CHEB/ -1.403e-01 8.515e-03 9.968e-03 6.148e-03 / + +! Reaction index: Chemkin #1455; RMG #74882 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C8H10O(8037), C8H10O(8367); +C8H10O(8037)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.279e+00 6.755e-01 -1.144e-01 -1.104e-01 / + CHEB/ 1.422e+01 4.787e-01 3.101e-02 1.106e-01 / + CHEB/ -6.184e-01 3.087e-01 -1.095e-01 5.813e-03 / + CHEB/ -4.525e-01 2.557e-01 -3.366e-03 -1.098e-02 / + CHEB/ -2.551e-01 1.145e-01 2.693e-02 6.639e-03 / + CHEB/ -1.235e-01 2.772e-02 5.250e-03 5.208e-03 / + +! Reaction index: Chemkin #1456; RMG #75055 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(8231); +C8H10O(1884)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.495e+00 2.537e+00 -3.503e-01 -6.726e-02 / + CHEB/ -4.803e-01 7.922e-01 1.245e-01 -9.371e-03 / + CHEB/ -4.518e-01 1.520e-01 1.077e-02 3.824e-03 / + CHEB/ -4.167e-01 9.201e-02 2.492e-02 2.045e-02 / + CHEB/ -2.640e-01 6.476e-02 2.382e-02 8.358e-03 / + CHEB/ -1.308e-01 2.282e-02 1.306e-02 -1.113e-03 / + +! Reaction index: Chemkin #1457; RMG #75056 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(8367); +C8H10O(1884)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.936e+00 8.623e-01 -4.610e-01 -3.647e-02 / + CHEB/ -5.374e-01 1.203e+00 1.041e-02 4.210e-03 / + CHEB/ -7.178e-01 3.251e-01 -8.752e-03 -1.212e-02 / + CHEB/ -4.568e-01 1.660e-01 2.801e-02 6.748e-03 / + CHEB/ -2.342e-01 1.113e-01 2.115e-02 3.900e-03 / + CHEB/ -1.284e-01 5.010e-02 9.872e-03 -2.054e-03 / + +! Reaction index: Chemkin #1458; RMG #75819 +! PDep reaction: PDepNetwork #909 +! Flux pairs: C8H10O(1890), C8H10O(8367); +C8H10O(1890)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.608e+00 -2.018e+00 -4.150e-01 -9.037e-02 / + CHEB/ 1.626e+01 1.214e+00 3.535e-02 6.207e-02 / + CHEB/ -8.637e-01 3.597e-01 -5.151e-02 -3.091e-03 / + CHEB/ -5.577e-01 1.722e-01 4.565e-02 -1.440e-02 / + CHEB/ -2.137e-01 7.300e-02 4.838e-02 2.119e-03 / + CHEB/ -8.898e-02 2.915e-02 5.970e-03 4.484e-03 / + +! Reaction index: Chemkin #1459; RMG #75526 +! PDep reaction: PDepNetwork #510 +! Flux pairs: C8H10O(8231), C8H10O(1890); +C8H10O(8231)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.585e+00 -2.326e-01 -3.415e-01 -1.209e-01 / + CHEB/ 1.530e+01 9.370e-01 1.365e-01 3.002e-02 / + CHEB/ -7.990e-01 2.507e-01 -1.971e-02 -3.488e-03 / + CHEB/ -5.731e-01 1.413e-01 5.061e-02 -1.027e-02 / + CHEB/ -2.674e-01 5.341e-02 5.741e-02 1.927e-03 / + CHEB/ -1.080e-01 8.401e-03 1.610e-02 4.023e-03 / + +! Reaction index: Chemkin #1460; RMG #76103 +! PDep reaction: PDepNetwork #319 +! Flux pairs: C6H6O(1445), C6H7O(1325); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+C6H6O(1445)(+M)<=>O2(16)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.679e-02 -9.010e-01 -2.537e-01 2.675e-03 / + CHEB/ 8.354e+00 6.433e-01 6.980e-02 -6.218e-02 / + CHEB/ 3.388e-01 9.689e-02 8.207e-02 1.022e-02 / + CHEB/ 5.659e-02 5.128e-02 2.868e-02 1.180e-02 / + CHEB/ 2.200e-02 3.933e-02 1.452e-02 3.083e-03 / + CHEB/ -1.077e-03 6.129e-03 7.003e-03 3.136e-03 / + +! Reaction index: Chemkin #1461; RMG #76192 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+2BF_radical_3(8)<=>P1_44(41)+C8H10O(1422) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1462; RMG #76193 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); R1_44(40), P1_44(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(40)+2BF_radical_2(6)<=>P1_44(41)+C8H10O(1422) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1463; RMG #26390 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +! Euclidian distance = 0 +! family: H_Abstraction +C5H6O3(1629)+2BF_radical_2(6)<=>C5H5O3(1620)+2BF(1) 6.648107e-06 4.906 -2.464 + +! Reaction index: Chemkin #1464; RMG #26391 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_1(4), 2BF(1); +! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +! Euclidian distance = 0 +! family: H_Abstraction +C5H6O3(1629)+2BF_radical_1(4)<=>C5H5O3(1620)+2BF(1) 6.648107e-06 4.906 -2.464 + +! Reaction index: Chemkin #1465; RMG #26392 +! Template reaction: H_Abstraction +! Flux pairs: C5H5O3(1620), C5H6O3(1629); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;OOC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H5O3(1620)+2BF(1)<=>C5H6O3(1629)+2BF_radical_3(8) 1.482000e-02 4.313 8.016 + +! Reaction index: Chemkin #1466; RMG #26393 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_0(2), 2BF(1); +! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -7.3 to -7.3 kJ/mol. +C5H6O3(1629)+2BF_radical_0(2)<=>C5H5O3(1620)+2BF(1) 6.391396e-04 4.352 -1.737 + +! Reaction index: Chemkin #1467; RMG #26394 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(10), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +C5H6O3(1629)+C8H11O(10)<=>C5H5O3(1620)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1468; RMG #26395 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(12), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +C5H6O3(1629)+C8H11O(12)<=>C5H5O3(1620)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1469; RMG #26396 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(14), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! family: H_Abstraction +C5H6O3(1629)+C8H11O(14)<=>C5H5O3(1620)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1470; RMG #48470 +! PDep reaction: PDepNetwork #58 +! Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1629)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.432e-01 -1.671e-03 -1.162e-03 -6.519e-04 / + CHEB/ 1.125e+01 -1.172e-03 -8.143e-04 -4.562e-04 / + CHEB/ -1.525e+00 1.239e-03 8.623e-04 4.842e-04 / + CHEB/ -3.524e-01 4.713e-04 3.278e-04 1.839e-04 / + CHEB/ -9.023e-02 -7.454e-04 -5.176e-04 -2.894e-04 / + CHEB/ -7.422e-02 -4.111e-04 -2.849e-04 -1.586e-04 / +DUPLICATE + +! Reaction index: Chemkin #1471; RMG #61123 +! PDep reaction: PDepNetwork #67 +! Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1629)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.109e+01 -2.577e-01 -1.456e-01 -5.226e-02 / + CHEB/ 1.432e+01 1.955e-01 1.039e-01 3.081e-02 / + CHEB/ 1.831e-01 5.954e-02 3.518e-02 1.396e-02 / + CHEB/ 2.135e-02 -1.138e-03 2.225e-03 3.501e-03 / + CHEB/ -9.441e-03 -7.686e-03 -3.570e-03 -4.431e-04 / + CHEB/ -6.747e-03 -4.070e-03 -2.470e-03 -9.766e-04 / +DUPLICATE + +! Reaction index: Chemkin #1472; RMG #61223 +! PDep reaction: PDepNetwork #57 +! Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1629)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.182e+01 3.219e-01 -6.425e-02 6.063e-03 / + CHEB/ -7.511e-01 5.333e-01 -9.311e-02 5.518e-03 / + CHEB/ -4.954e-01 2.962e-01 -2.700e-02 -2.816e-03 / + CHEB/ -2.702e-01 9.012e-02 1.425e-02 -2.434e-03 / + CHEB/ -1.219e-01 -1.201e-02 1.950e-02 2.361e-03 / + CHEB/ -4.925e-02 -3.082e-02 9.138e-03 4.296e-03 / +DUPLICATE + +! Reaction index: Chemkin #1473; RMG #76324 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1620); +C5H6O3(1629)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.597e+01 1.956e+00 -2.816e-02 -1.335e-02 / + CHEB/ 2.632e+01 4.461e-02 2.783e-02 1.249e-02 / + CHEB/ -9.228e-01 9.713e-03 7.222e-03 4.435e-03 / + CHEB/ -2.058e-01 -7.636e-03 -5.092e-03 -2.599e-03 / + CHEB/ 2.841e-02 -7.136e-03 -4.666e-03 -2.319e-03 / + CHEB/ 2.636e-02 3.330e-03 2.016e-03 8.330e-04 / + +! Reaction index: Chemkin #1474; RMG #10020 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_2(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #1475; RMG #10021 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_1(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #1476; RMG #10022 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_3(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1477; RMG #10023 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_0(2); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_0(2) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1478; RMG #10024 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(10), 2BF(1); +! Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H8O(1809)+C8H11O(10)<=>C6H7O(1325)+2BF(1) 9.810000e-03 4.340 11.000 + +! Reaction index: Chemkin #1479; RMG #10025 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(12), 2BF(1); +! Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H8O(1809)+C8H11O(12)<=>C6H7O(1325)+2BF(1) 9.810000e-03 4.340 11.000 + +! Reaction index: Chemkin #1480; RMG #10026 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(14), 2BF(1); +! Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H8O(1809)+C8H11O(14)<=>C6H7O(1325)+2BF(1) 1.764908e-03 4.576 5.693 + +! Reaction index: Chemkin #1481; RMG #11235 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1809)+2BF_radical_2(6)<=>C6H7O(1786)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1482; RMG #11236 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_1(4), 2BF(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1809)+2BF_radical_1(4)<=>C6H7O(1786)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1483; RMG #11237 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(1786)+2BF(1)<=>C6H8O(1809)+2BF_radical_3(8) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1484; RMG #11238 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_0(2), 2BF(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1809)+2BF_radical_0(2)<=>C6H7O(1786)+2BF(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1485; RMG #11239 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(10); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from 152.4 to 152.6 kJ/mol to match endothermicity of reaction. +C6H7O(1786)+2BF(1)<=>C6H8O(1809)+C8H11O(10) 1.770000e-02 4.340 36.476 + +! Reaction index: Chemkin #1486; RMG #11240 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(12); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +C6H7O(1786)+2BF(1)<=>C6H8O(1809)+C8H11O(12) 1.770000e-02 4.340 36.548 + +! Reaction index: Chemkin #1487; RMG #11241 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1809), C6H7O(1786); C8H11O(14), 2BF(1); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1809)+C8H11O(14)<=>C6H7O(1786)+2BF(1) 6.908408e-03 4.340 -0.244 + +! Reaction index: Chemkin #1488; RMG #25006 +! PDep reaction: PDepNetwork #268 +! Flux pairs: C6H6O(1445), C6H8O(1809); C2H4(103), hcch(101); +C2H4(103)+C6H6O(1445)(+M)<=>hcch(101)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.793e+01 -5.050e-09 -3.523e-09 -1.989e-09 / + CHEB/ 2.823e+01 4.048e-09 2.825e-09 1.595e-09 / + CHEB/ 8.552e-01 -1.885e-10 -1.315e-10 -7.426e-11 / + CHEB/ 1.686e-01 -2.585e-11 -1.803e-11 -1.017e-11 / + CHEB/ 2.199e-02 7.164e-12 4.996e-12 2.816e-12 / + CHEB/ 2.103e-03 -5.207e-13 -3.575e-13 -1.887e-13 / + +! Reaction index: Chemkin #1489; RMG #41687 +! PDep reaction: PDepNetwork #229 +! Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.610e+00 -1.069e-01 -5.822e-02 -1.983e-02 / + CHEB/ 5.693e+00 -4.351e-02 -2.335e-02 -7.565e-03 / + CHEB/ -1.589e+00 1.225e-01 6.214e-02 1.697e-02 / + CHEB/ -4.417e-01 4.498e-02 2.048e-02 3.433e-03 / + CHEB/ -1.606e-01 -3.961e-02 -1.672e-02 -1.489e-03 / + CHEB/ -9.990e-02 -1.342e-02 -2.665e-03 2.758e-03 / +DUPLICATE + +! Reaction index: Chemkin #1490; RMG #43480 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.296e+01 3.083e-01 -9.131e-02 1.549e-02 / + CHEB/ -4.423e-01 4.259e-01 -8.728e-02 -4.540e-03 / + CHEB/ -2.278e-01 2.235e-01 -1.647e-02 -1.375e-02 / + CHEB/ -1.203e-01 1.127e-01 1.997e-03 -6.340e-03 / + CHEB/ -7.087e-02 6.642e-02 4.876e-04 -1.263e-03 / + CHEB/ -4.345e-02 3.947e-02 1.172e-03 -1.452e-03 / +DUPLICATE + +! Reaction index: Chemkin #1491; RMG #46003 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(1809); +C6H8O(4572)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.486e+00 3.168e+00 -3.814e-01 -8.061e-02 / + CHEB/ 8.841e+00 3.093e-01 9.918e-02 -1.031e-02 / + CHEB/ -2.974e+00 2.185e-01 9.871e-02 1.723e-02 / + CHEB/ -7.453e-01 -1.705e-01 -6.139e-02 5.469e-04 / + CHEB/ -2.440e-01 -7.578e-02 -2.911e-02 -5.070e-04 / + CHEB/ -1.070e-01 7.151e-02 2.537e-02 -1.904e-03 / + +! Reaction index: Chemkin #1492; RMG #46034 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(1809); +C6H8O(5069)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.175e+01 3.112e+00 -4.060e-01 -8.453e-02 / + CHEB/ 1.364e+01 2.509e-01 7.320e-02 -1.449e-02 / + CHEB/ -2.521e+00 2.105e-01 9.509e-02 1.655e-02 / + CHEB/ -6.371e-01 -1.703e-01 -6.073e-02 7.230e-04 / + CHEB/ -2.870e-01 -7.431e-02 -2.677e-02 7.966e-04 / + CHEB/ -1.626e-01 7.915e-02 2.932e-02 -9.548e-04 / + +! Reaction index: Chemkin #1493; RMG #46065 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(1809); +C6H8O(4568)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.145e+01 3.113e+00 -4.054e-01 -8.445e-02 / + CHEB/ 1.333e+01 2.522e-01 7.376e-02 -1.441e-02 / + CHEB/ -2.510e+00 2.107e-01 9.515e-02 1.656e-02 / + CHEB/ -6.583e-01 -1.703e-01 -6.076e-02 7.134e-04 / + CHEB/ -2.916e-01 -7.435e-02 -2.683e-02 7.633e-04 / + CHEB/ -1.569e-01 7.900e-02 2.923e-02 -9.781e-04 / + +! Reaction index: Chemkin #1494; RMG #46096 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), C6H8O(1809); +C6H8O(3458)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.194e+01 3.056e+00 -4.304e-01 -8.816e-02 / + CHEB/ 2.287e+01 1.887e-01 4.629e-02 -1.830e-02 / + CHEB/ -2.745e+00 1.997e-01 9.091e-02 1.628e-02 / + CHEB/ -5.263e-01 -1.697e-01 -5.925e-02 1.477e-03 / + CHEB/ -1.121e-01 -7.248e-02 -2.373e-02 2.603e-03 / + CHEB/ -7.804e-02 8.494e-02 3.290e-02 2.959e-04 / + +! Reaction index: Chemkin #1495; RMG #46127 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(1809); +C6H8O(5080)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.231e+01 3.047e+00 -4.454e-01 -1.016e-01 / + CHEB/ 1.389e+01 1.970e-01 4.520e-02 -2.262e-02 / + CHEB/ -2.588e+00 1.699e-01 7.284e-02 8.882e-03 / + CHEB/ -6.519e-01 -1.876e-01 -6.987e-02 -2.230e-03 / + CHEB/ -2.876e-01 -7.373e-02 -2.595e-02 1.386e-03 / + CHEB/ -1.716e-01 8.729e-02 3.387e-02 5.533e-04 / + +! Reaction index: Chemkin #1496; RMG #76922 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), C6H8O(4569); +C6H8O(1809)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.639e+01 -1.556e+00 1.123e-02 -5.798e-02 / + CHEB/ 2.249e+01 1.995e+00 -2.526e-01 -8.312e-02 / + CHEB/ -1.267e+00 -4.578e-01 3.744e-02 1.683e-01 / + CHEB/ -7.759e-01 7.841e-03 6.915e-02 -2.515e-02 / + CHEB/ -2.714e-01 -4.761e-02 -1.470e-01 -7.840e-03 / + CHEB/ -9.866e-02 -2.689e-02 -6.071e-02 9.770e-03 / + +! Reaction index: Chemkin #1497; RMG #46219 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(1809); +C6H8O(3457)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.510e+01 3.199e+00 -3.566e-01 -6.570e-02 / + CHEB/ 2.113e+01 1.743e-01 3.700e-02 -2.408e-02 / + CHEB/ -2.315e+00 1.736e-01 9.766e-02 2.987e-02 / + CHEB/ -6.007e-01 3.123e-03 2.157e-02 1.757e-02 / + CHEB/ -2.159e-01 -3.158e-02 -1.686e-02 -3.047e-03 / + CHEB/ -1.474e-01 6.412e-05 1.823e-03 1.728e-03 / + +! Reaction index: Chemkin #1498; RMG #76455 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1786); +C6H8O(4572)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.121e+01 1.353e+00 -2.963e-01 -6.280e-02 / + CHEB/ 1.098e+01 4.517e-01 1.708e-01 7.712e-03 / + CHEB/ -2.712e+00 2.031e-01 9.763e-02 2.157e-02 / + CHEB/ -1.013e+00 -1.622e-01 -5.694e-02 2.828e-03 / + CHEB/ -4.040e-01 -5.559e-02 -2.565e-02 -3.495e-03 / + CHEB/ -1.124e-01 5.057e-02 1.614e-02 -3.108e-03 / + +! Reaction index: Chemkin #1499; RMG #76456 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1325); +C6H8O(4572)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.434e+01 1.535e+00 -2.156e-01 -4.801e-02 / + CHEB/ 1.299e+01 3.979e-01 1.580e-01 1.337e-02 / + CHEB/ -2.360e+00 1.032e-01 5.809e-02 1.888e-02 / + CHEB/ -1.164e+00 -1.111e-01 -3.892e-02 2.533e-03 / + CHEB/ -4.939e-01 -1.914e-02 -1.406e-02 -5.309e-03 / + CHEB/ -1.343e-01 3.197e-02 1.210e-02 -4.061e-04 / + +! Reaction index: Chemkin #1500; RMG #76485 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1786); +C6H8O(5069)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.659e+01 1.312e+00 -3.161e-01 -6.779e-02 / + CHEB/ 1.561e+01 4.256e-01 1.557e-01 2.449e-03 / + CHEB/ -2.331e+00 2.099e-01 9.884e-02 2.035e-02 / + CHEB/ -9.109e-01 -1.667e-01 -5.897e-02 2.315e-03 / + CHEB/ -4.248e-01 -6.309e-02 -2.796e-02 -3.166e-03 / + CHEB/ -1.410e-01 5.306e-02 1.698e-02 -3.209e-03 / + +! Reaction index: Chemkin #1501; RMG #76486 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1325); +C6H8O(5069)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.981e+01 1.502e+00 -2.316e-01 -5.217e-02 / + CHEB/ 1.754e+01 3.950e-01 1.537e-01 1.009e-02 / + CHEB/ -2.002e+00 1.156e-01 6.274e-02 1.884e-02 / + CHEB/ -1.075e+00 -1.165e-01 -4.063e-02 2.733e-03 / + CHEB/ -5.197e-01 -2.506e-02 -1.636e-02 -5.372e-03 / + CHEB/ -1.608e-01 3.290e-02 1.192e-02 -9.271e-04 / + +! Reaction index: Chemkin #1502; RMG #76515 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1786); +C6H8O(4568)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.629e+01 1.313e+00 -3.157e-01 -6.768e-02 / + CHEB/ 1.531e+01 4.261e-01 1.561e-01 2.557e-03 / + CHEB/ -2.318e+00 2.097e-01 9.882e-02 2.037e-02 / + CHEB/ -9.321e-01 -1.666e-01 -5.893e-02 2.326e-03 / + CHEB/ -4.299e-01 -6.294e-02 -2.792e-02 -3.174e-03 / + CHEB/ -1.359e-01 5.299e-02 1.695e-02 -3.209e-03 / + +! Reaction index: Chemkin #1503; RMG #76516 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1325); +C6H8O(4568)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.951e+01 1.503e+00 -2.312e-01 -5.208e-02 / + CHEB/ 1.723e+01 3.951e-01 1.538e-01 1.016e-02 / + CHEB/ -1.989e+00 1.153e-01 6.264e-02 1.884e-02 / + CHEB/ -1.096e+00 -1.164e-01 -4.059e-02 2.730e-03 / + CHEB/ -5.248e-01 -2.493e-02 -1.631e-02 -5.371e-03 / + CHEB/ -1.558e-01 3.288e-02 1.193e-02 -9.157e-04 / + +! Reaction index: Chemkin #1504; RMG #76545 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1786); +C6H8O(3458)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.691e+01 1.268e+00 -3.371e-01 -7.283e-02 / + CHEB/ 2.467e+01 3.909e-01 1.371e-01 -3.235e-03 / + CHEB/ -2.622e+00 2.112e-01 9.763e-02 1.872e-02 / + CHEB/ -7.991e-01 -1.711e-01 -6.108e-02 1.684e-03 / + CHEB/ -2.215e-01 -6.875e-02 -2.944e-02 -2.730e-03 / + CHEB/ -2.831e-02 5.716e-02 1.873e-02 -3.027e-03 / + +! Reaction index: Chemkin #1505; RMG #76546 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1325); +C6H8O(3458)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.021e+01 1.469e+00 -2.481e-01 -5.653e-02 / + CHEB/ 2.650e+01 3.865e-01 1.466e-01 6.134e-03 / + CHEB/ -2.325e+00 1.251e-01 6.581e-02 1.828e-02 / + CHEB/ -9.756e-01 -1.219e-01 -4.253e-02 2.715e-03 / + CHEB/ -3.172e-01 -3.094e-02 -1.858e-02 -5.400e-03 / + CHEB/ -4.018e-02 3.391e-02 1.184e-02 -1.389e-03 / + +! Reaction index: Chemkin #1506; RMG #76575 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1786); +C6H8O(5080)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.717e+01 1.263e+00 -3.466e-01 -8.192e-02 / + CHEB/ 1.583e+01 3.991e-01 1.417e-01 -1.620e-03 / + CHEB/ -2.421e+00 1.857e-01 8.467e-02 1.477e-02 / + CHEB/ -9.359e-01 -1.779e-01 -6.532e-02 4.674e-05 / + CHEB/ -4.275e-01 -6.429e-02 -2.833e-02 -3.032e-03 / + CHEB/ -1.486e-01 5.588e-02 1.850e-02 -2.732e-03 / + +! Reaction index: Chemkin #1507; RMG #76576 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1325); +C6H8O(5080)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.042e+01 1.464e+00 -2.561e-01 -6.425e-02 / + CHEB/ 1.771e+01 3.832e-01 1.470e-01 7.905e-03 / + CHEB/ -2.121e+00 1.006e-01 5.322e-02 1.444e-02 / + CHEB/ -1.115e+00 -1.230e-01 -4.448e-02 1.184e-03 / + CHEB/ -5.284e-01 -2.567e-02 -1.649e-02 -5.210e-03 / + CHEB/ -1.689e-01 3.395e-02 1.256e-02 -6.346e-04 / + +! Reaction index: Chemkin #1508; RMG #76605 +! PDep reaction: PDepNetwork #419 +! Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1786); +C6H8O(4569)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.168e+01 1.252e+00 -3.418e-01 -7.112e-02 / + CHEB/ 2.742e+01 3.656e-01 1.296e-01 -8.579e-04 / + CHEB/ -3.398e+00 1.806e-01 8.457e-02 1.723e-02 / + CHEB/ -1.087e+00 -2.216e-01 -8.692e-02 -5.743e-03 / + CHEB/ -2.157e-01 -1.260e-01 -6.076e-02 -1.358e-02 / + CHEB/ 7.946e-02 2.473e-02 -8.084e-04 -1.124e-02 / + +! Reaction index: Chemkin #1509; RMG #76606 +! PDep reaction: PDepNetwork #419 +! Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1325); +C6H8O(4569)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.502e+01 1.466e+00 -2.474e-01 -5.457e-02 / + CHEB/ 2.921e+01 3.948e-01 1.526e-01 9.795e-03 / + CHEB/ -3.130e+00 1.248e-01 6.546e-02 1.820e-02 / + CHEB/ -1.303e+00 -1.505e-01 -5.904e-02 -3.612e-03 / + CHEB/ -3.539e-01 -7.347e-02 -4.336e-02 -1.518e-02 / + CHEB/ 4.159e-02 4.844e-03 -5.934e-03 -9.054e-03 / + +! Reaction index: Chemkin #1510; RMG #76635 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1786); +C6H8O(3457)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.018e+01 1.357e+00 -2.882e-01 -5.498e-02 / + CHEB/ 2.298e+01 3.689e-01 1.239e-01 -8.533e-03 / + CHEB/ -1.822e+00 2.196e-01 1.148e-01 3.176e-02 / + CHEB/ -5.618e-01 -1.759e-02 1.123e-02 1.656e-02 / + CHEB/ -2.337e-01 -3.511e-02 -2.011e-02 -4.470e-03 / + CHEB/ -1.281e-01 -1.249e-03 -4.395e-04 1.021e-04 / + +! Reaction index: Chemkin #1511; RMG #76636 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1325); +C6H8O(3457)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.371e+01 1.511e+00 -2.199e-01 -4.257e-02 / + CHEB/ 2.481e+01 3.979e-01 1.496e-01 5.271e-03 / + CHEB/ -1.161e+00 1.329e-01 7.470e-02 2.409e-02 / + CHEB/ -4.807e-01 -5.888e-02 -1.017e-02 1.144e-02 / + CHEB/ -2.487e-01 -1.816e-02 -1.425e-02 -5.301e-03 / + CHEB/ -1.209e-01 5.287e-03 1.738e-04 -2.156e-03 / + +! Reaction index: Chemkin #1512; RMG #76694 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C5H5O3(1620), C5H6O3(1629); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +C5H5O3(1620)+PB8(20)<=>C5H6O3(1629)+2BF(1) 1.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1513; RMG #76699 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C5H5O3(1620), C5H6O3(1629); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1620)+PB9(21)<=>C5H6O3(1629)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1514; RMG #76704 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C5H5O3(1620), C5H6O3(1629); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1620)+PB10(22)<=>C5H6O3(1629)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1515; RMG #76709 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1620), C5H6O3(1629); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1620)+C8H13O(1335)<=>C5H6O3(1629)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1516; RMG #76742 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(1786)+PB8(20)<=>C6H8O(1809)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1517; RMG #76743 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C6H7O(1325)+PB8(20)<=>C6H8O(1809)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1518; RMG #76747 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+PB9(21)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1519; RMG #76748 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+PB9(21)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1520; RMG #76752 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+PB10(22)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1521; RMG #76753 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+PB10(22)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1522; RMG #76757 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+C8H13O(1335)<=>C6H8O(1809)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1523; RMG #76758 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+C8H13O(1335)<=>C6H8O(1809)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1524; RMG #76762 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1620), C5H6O3(1629); +! From training reaction 244 used for Orad_O_H;OOC +! Exact match found for rate rule [Orad_O_H;OOC] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -8.2 to -8.2 kJ/mol. +hydroperoxyl(17)+C5H5O3(1620)<=>O2(16)+C5H6O3(1629) 1.200000e+11 0.000 -1.950 + +! Reaction index: Chemkin #1525; RMG #76773 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1809); +! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(1786)<=>O2(16)+C6H8O(1809) 5.689542e-02 4.126 21.217 + +! Reaction index: Chemkin #1526; RMG #76774 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1325), C6H8O(1809); +! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(1325)<=>O2(16)+C6H8O(1809) 3.062323e+00 3.295 9.354 + +! Reaction index: Chemkin #1527; RMG #76849 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H8O(1809); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C6H7O(1786)<=>C2H4(103)+C6H8O(1809) 2.330481e+15 -0.900 0.227 + +! Reaction index: Chemkin #1528; RMG #76850 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C6H7O(1325)<=>C2H4(103)+C6H8O(1809) 6.870000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1529; RMG #76858 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1786); +C6H8O(1809)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.023e+01 4.570e-01 -2.106e-01 4.852e-03 / + CHEB/ 2.549e+01 6.113e-01 -5.951e-02 -1.708e-02 / + CHEB/ -2.640e-01 2.241e-01 1.358e-02 -1.177e-02 / + CHEB/ -1.524e-01 7.309e-02 2.853e-02 -3.039e-03 / + CHEB/ -8.376e-02 3.375e-02 2.053e-02 9.684e-05 / + CHEB/ -5.175e-02 2.474e-02 1.094e-02 -1.990e-04 / + +! Reaction index: Chemkin #1530; RMG #76859 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1325); +C6H8O(1809)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.776e+01 1.206e+00 -2.634e-01 -1.570e-02 / + CHEB/ 3.148e+01 3.931e-01 6.822e-02 -3.420e-02 / + CHEB/ -1.283e-01 1.377e-01 3.174e-02 -8.042e-03 / + CHEB/ -4.971e-02 1.106e-02 2.211e-02 1.729e-03 / + CHEB/ -3.229e-02 6.261e-03 6.255e-03 2.654e-03 / + CHEB/ -3.658e-02 1.924e-02 5.449e-04 -6.655e-04 / + +! Reaction index: Chemkin #1531; RMG #76923 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), C6H8O(7508); +C6H8O(1809)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.728e+01 2.253e+00 9.020e-02 -2.098e-02 / + CHEB/ 2.670e+01 1.773e+00 -4.275e-01 -9.639e-02 / + CHEB/ -1.605e+00 -3.853e-01 2.056e-01 1.133e-01 / + CHEB/ -5.763e-01 7.307e-02 5.832e-02 -6.910e-02 / + CHEB/ -1.494e-01 2.172e-02 -6.354e-02 7.295e-03 / + CHEB/ -6.466e-02 7.983e-03 5.111e-03 1.787e-02 / + +! Reaction index: Chemkin #1532; RMG #76924 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), C5H5O(1347); +C6H8O(1809)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.064e+01 1.540e+00 -2.109e-01 -4.545e-02 / + CHEB/ 3.423e+01 9.985e-02 3.054e-02 -6.208e-03 / + CHEB/ -7.248e-02 1.392e-01 4.642e-02 -3.123e-03 / + CHEB/ -1.097e-02 1.133e-02 5.095e-03 2.213e-04 / + CHEB/ -2.716e-02 5.728e-03 5.032e-03 1.232e-03 / + CHEB/ -2.888e-02 6.042e-03 3.444e-03 1.451e-03 / + +! Reaction index: Chemkin #1533; RMG #77250 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1777); +C6H8O(1809)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.493e+01 4.956e-01 -3.659e-01 -3.917e-02 / + CHEB/ 2.809e+01 6.674e-01 4.934e-03 -1.209e-02 / + CHEB/ -3.869e-01 8.283e-02 2.355e-02 -8.314e-03 / + CHEB/ -2.353e-01 -3.143e-02 1.926e-02 3.401e-03 / + CHEB/ -1.557e-01 -1.271e-02 6.041e-03 5.522e-03 / + CHEB/ -1.071e-01 9.253e-03 8.487e-04 1.930e-03 / + +! Reaction index: Chemkin #1534; RMG #79226 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(1809); +C6H8O(5930)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.409e+00 5.702e-02 -1.965e-01 -4.434e-02 / + CHEB/ 1.090e+01 6.049e-01 -2.887e-02 3.133e-02 / + CHEB/ -2.640e-01 2.363e-01 -6.265e-02 -4.439e-03 / + CHEB/ -1.751e-01 1.143e-01 -1.236e-03 -7.590e-03 / + CHEB/ -8.842e-02 4.342e-02 2.027e-02 4.747e-04 / + CHEB/ -4.717e-02 1.160e-02 1.125e-02 2.968e-03 / + +! Reaction index: Chemkin #1535; RMG #11221 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_2(6), 2BF(1); +! Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+2BF_radical_2(6)<=>C6H7O(1786)+2BF(1) 1.138786e-03 4.340 2.038 + +! Reaction index: Chemkin #1536; RMG #11222 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_1(4), 2BF(1); +! Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+2BF_radical_1(4)<=>C6H7O(1786)+2BF(1) 1.138786e-03 4.340 2.038 + +! Reaction index: Chemkin #1537; RMG #11223 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_3(8), 2BF(1); +! Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+2BF_radical_3(8)<=>C6H7O(1786)+2BF(1) 2.542078e-03 4.340 10.278 + +! Reaction index: Chemkin #1538; RMG #11224 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_0(2), 2BF(1); +! Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+2BF_radical_0(2)<=>C6H7O(1786)+2BF(1) 7.606867e-04 4.330 3.087 + +! Reaction index: Chemkin #1539; RMG #11225 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(10), 2BF(1); +! Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+C8H11O(10)<=>C6H7O(1786)+2BF(1) 4.837004e-03 4.340 6.200 + +! Reaction index: Chemkin #1540; RMG #11226 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(12), 2BF(1); +! Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+C8H11O(12)<=>C6H7O(1786)+2BF(1) 4.837004e-03 4.340 6.200 + +! Reaction index: Chemkin #1541; RMG #11227 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(14), 2BF(1); +! Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] +! Euclidian distance = 1.4142135623730951 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(1955)+C8H11O(14)<=>C6H7O(1786)+2BF(1) 3.898297e-03 4.340 -0.940 + +! Reaction index: Chemkin #1542; RMG #43504 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(1955); C5H5O(1326), C6H8O(1955); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.087e+01 1.441e-01 -1.935e-01 -2.638e-02 / + CHEB/ 1.148e-01 4.405e-01 -7.087e-02 1.166e-02 / + CHEB/ -1.803e-01 1.568e-01 -4.225e-02 -1.512e-02 / + CHEB/ -2.700e-01 7.702e-02 -4.987e-03 -3.024e-03 / + CHEB/ -1.955e-01 4.461e-02 7.033e-04 3.637e-03 / + CHEB/ -8.907e-02 2.199e-02 9.482e-04 1.680e-03 / + +! Reaction index: Chemkin #1543; RMG #76477 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(1955); +C6H8O(4572)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.365e+00 2.973e+00 -4.825e-01 -1.126e-01 / + CHEB/ 9.936e+00 3.622e-01 1.166e-01 -1.355e-02 / + CHEB/ -3.018e+00 2.086e-01 9.417e-02 1.785e-02 / + CHEB/ -7.835e-01 -1.966e-01 -7.088e-02 4.121e-05 / + CHEB/ -3.598e-01 -6.948e-02 -2.816e-02 -2.806e-03 / + CHEB/ -1.468e-01 7.641e-02 2.873e-02 3.818e-04 / + +! Reaction index: Chemkin #1544; RMG #76507 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(1955); +C6H8O(5069)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.460e+01 2.923e+00 -5.037e-01 -1.153e-01 / + CHEB/ 1.477e+01 3.095e-01 9.442e-02 -1.605e-02 / + CHEB/ -2.549e+00 2.050e-01 9.326e-02 1.842e-02 / + CHEB/ -6.734e-01 -1.910e-01 -6.724e-02 1.164e-03 / + CHEB/ -4.077e-01 -6.641e-02 -2.496e-02 -1.284e-03 / + CHEB/ -2.066e-01 8.187e-02 3.182e-02 1.301e-03 / + +! Reaction index: Chemkin #1545; RMG #76537 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(1955); +C6H8O(4568)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.430e+01 2.924e+00 -5.032e-01 -1.153e-01 / + CHEB/ 1.446e+01 3.107e-01 9.491e-02 -1.600e-02 / + CHEB/ -2.538e+00 2.051e-01 9.328e-02 1.841e-02 / + CHEB/ -6.947e-01 -1.911e-01 -6.732e-02 1.136e-03 / + CHEB/ -4.121e-01 -6.648e-02 -2.503e-02 -1.322e-03 / + CHEB/ -2.008e-01 8.176e-02 3.175e-02 1.277e-03 / + +! Reaction index: Chemkin #1546; RMG #78121 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), C6H8O(3458); +C6H8O(1955)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.308e+01 -1.093e+00 -1.888e-01 -7.817e-02 / + CHEB/ 1.755e+01 1.132e+00 -2.233e-02 3.844e-02 / + CHEB/ -4.991e-02 4.247e-01 -7.919e-02 -6.820e-03 / + CHEB/ -5.008e-01 2.201e-01 1.957e-02 -2.571e-02 / + CHEB/ -3.163e-01 7.544e-02 4.860e-02 -1.605e-03 / + CHEB/ -1.227e-01 7.182e-03 1.862e-02 1.125e-02 / + +! Reaction index: Chemkin #1547; RMG #76597 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(1955); +C6H8O(5080)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.516e+01 2.854e+00 -5.458e-01 -1.339e-01 / + CHEB/ 1.503e+01 2.498e-01 6.249e-02 -2.625e-02 / + CHEB/ -2.616e+00 1.607e-01 6.852e-02 9.399e-03 / + CHEB/ -6.877e-01 -2.096e-01 -7.747e-02 -2.486e-03 / + CHEB/ -4.077e-01 -6.536e-02 -2.394e-02 -7.065e-04 / + CHEB/ -2.149e-01 9.113e-02 3.707e-02 3.112e-03 / + +! Reaction index: Chemkin #1548; RMG #78123 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), C6H8O(4569); +C6H8O(1955)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.408e+01 -1.278e+00 2.120e-01 -1.706e-02 / + CHEB/ 1.969e+01 1.838e+00 -3.425e-02 3.189e-03 / + CHEB/ -9.087e-01 -3.538e-01 -2.246e-01 7.224e-02 / + CHEB/ -9.117e-01 1.558e-02 1.306e-01 5.680e-02 / + CHEB/ -3.729e-01 4.431e-02 -8.367e-02 -6.654e-02 / + CHEB/ -1.380e-01 -3.735e-02 -9.200e-02 -2.755e-03 / + +! Reaction index: Chemkin #1549; RMG #76656 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(1955); +C6H8O(3457)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.790e+01 3.030e+00 -4.440e-01 -9.412e-02 / + CHEB/ 2.225e+01 2.146e-01 4.953e-02 -2.831e-02 / + CHEB/ -2.405e+00 1.350e-01 8.232e-02 3.065e-02 / + CHEB/ -6.761e-01 -1.960e-02 1.412e-02 1.728e-02 / + CHEB/ -3.461e-01 -3.303e-02 -2.225e-02 -9.143e-03 / + CHEB/ -1.865e-01 -1.140e-02 -2.303e-03 2.797e-03 / + +! Reaction index: Chemkin #1550; RMG #78022 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), C6H8O(1809); +C6H8O(1955)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.993e+00 8.985e-01 -1.747e-01 2.566e-03 / + CHEB/ 2.822e+00 8.930e-01 -2.904e-02 -4.890e-02 / + CHEB/ -2.618e-01 1.916e-01 6.446e-02 -7.648e-03 / + CHEB/ -9.406e-02 1.706e-02 2.372e-02 1.225e-02 / + CHEB/ -6.528e-02 1.938e-02 1.055e-03 6.323e-03 / + CHEB/ -5.161e-02 2.056e-02 -1.860e-04 1.879e-03 / + +! Reaction index: Chemkin #1551; RMG #77810 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1777); +C6H8O(4572)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.444e+01 1.197e+00 -3.831e-01 -9.468e-02 / + CHEB/ 1.169e+01 5.010e-01 1.837e-01 7.728e-04 / + CHEB/ -2.918e+00 1.449e-01 7.001e-02 1.573e-02 / + CHEB/ -1.077e+00 -2.033e-01 -7.675e-02 -1.962e-03 / + CHEB/ -4.545e-01 -4.155e-02 -2.343e-02 -6.819e-03 / + CHEB/ -8.546e-02 5.763e-02 2.117e-02 -4.066e-04 / + +! Reaction index: Chemkin #1552; RMG #77837 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1777); +C6H8O(5069)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.978e+01 1.166e+00 -3.980e-01 -9.830e-02 / + CHEB/ 1.639e+01 4.863e-01 1.749e-01 -2.472e-03 / + CHEB/ -2.481e+00 1.572e-01 7.444e-02 1.579e-02 / + CHEB/ -9.456e-01 -2.040e-01 -7.656e-02 -1.623e-03 / + CHEB/ -4.721e-01 -4.839e-02 -2.542e-02 -6.379e-03 / + CHEB/ -1.245e-01 5.853e-02 2.129e-02 -5.423e-04 / + +! Reaction index: Chemkin #1553; RMG #77864 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1777); +C6H8O(4568)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.949e+01 1.166e+00 -3.977e-01 -9.823e-02 / + CHEB/ 1.609e+01 4.866e-01 1.751e-01 -2.408e-03 / + CHEB/ -2.469e+00 1.569e-01 7.434e-02 1.578e-02 / + CHEB/ -9.674e-01 -2.040e-01 -7.657e-02 -1.630e-03 / + CHEB/ -4.773e-01 -4.824e-02 -2.538e-02 -6.389e-03 / + CHEB/ -1.192e-01 5.851e-02 2.128e-02 -5.400e-04 / + +! Reaction index: Chemkin #1554; RMG #77891 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1777); +C6H8O(3458)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.007e+01 1.134e+00 -4.130e-01 -1.017e-01 / + CHEB/ 2.549e+01 4.674e-01 1.646e-01 -5.700e-03 / + CHEB/ -2.733e+00 1.669e-01 7.784e-02 1.578e-02 / + CHEB/ -8.120e-01 -2.039e-01 -7.600e-02 -1.236e-03 / + CHEB/ -2.664e-01 -5.398e-02 -2.683e-02 -5.845e-03 / + CHEB/ -1.908e-02 5.979e-02 2.165e-02 -5.855e-04 / + +! Reaction index: Chemkin #1555; RMG #77918 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1777); +C6H8O(5080)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.036e+01 1.114e+00 -4.308e-01 -1.142e-01 / + CHEB/ 1.663e+01 4.554e-01 1.569e-01 -9.387e-03 / + CHEB/ -2.556e+00 1.291e-01 5.698e-02 7.993e-03 / + CHEB/ -9.617e-01 -2.177e-01 -8.485e-02 -5.160e-03 / + CHEB/ -4.713e-01 -5.001e-02 -2.611e-02 -6.434e-03 / + CHEB/ -1.323e-01 6.227e-02 2.356e-02 4.373e-04 / + +! Reaction index: Chemkin #1556; RMG #77945 +! PDep reaction: PDepNetwork #419 +! Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1777); +C6H8O(4569)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.484e+01 1.119e+00 -4.188e-01 -1.019e-01 / + CHEB/ 2.826e+01 4.422e-01 1.538e-01 -7.213e-03 / + CHEB/ -3.497e+00 1.356e-01 6.159e-02 1.095e-02 / + CHEB/ -1.089e+00 -2.540e-01 -1.033e-01 -1.061e-02 / + CHEB/ -2.528e-01 -1.100e-01 -5.815e-02 -1.720e-02 / + CHEB/ 9.471e-02 2.937e-02 3.690e-03 -7.753e-03 / + +! Reaction index: Chemkin #1557; RMG #77972 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1777); +C6H8O(3457)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.339e+01 1.239e+00 -3.545e-01 -8.051e-02 / + CHEB/ 2.373e+01 4.395e-01 1.481e-01 -1.227e-02 / + CHEB/ -1.944e+00 1.529e-01 8.281e-02 2.583e-02 / + CHEB/ -5.963e-01 -6.834e-02 -1.198e-02 1.167e-02 / + CHEB/ -3.505e-01 -4.159e-02 -2.847e-02 -1.135e-02 / + CHEB/ -1.928e-01 -9.858e-03 -4.588e-03 -1.210e-04 / + +! Reaction index: Chemkin #1558; RMG #77999 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1786); +C6H8O(1955)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.723e+01 1.133e+00 1.417e-02 -2.609e-03 / + CHEB/ 2.262e+01 3.033e-01 -1.150e-01 3.165e-02 / + CHEB/ -3.769e-01 2.733e-01 -1.710e-02 -4.075e-02 / + CHEB/ -3.464e-01 1.326e-01 4.024e-02 -1.539e-02 / + CHEB/ -2.290e-01 2.547e-02 2.382e-02 4.427e-03 / + CHEB/ -1.094e-01 -1.383e-02 4.105e-04 5.570e-03 / + +! Reaction index: Chemkin #1559; RMG #78000 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1777); +C6H8O(1955)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.176e+01 1.319e+00 -6.146e-02 -1.981e-02 / + CHEB/ 2.528e+01 4.119e-01 -4.984e-02 2.163e-02 / + CHEB/ -3.819e-01 1.871e-01 2.333e-02 -3.116e-02 / + CHEB/ -3.269e-01 4.063e-02 4.199e-02 -4.173e-03 / + CHEB/ -2.275e-01 -1.506e-02 1.231e-02 1.093e-02 / + CHEB/ -1.219e-01 -1.869e-02 -5.871e-03 6.316e-03 / + +! Reaction index: Chemkin #1560; RMG #78078 +! PDep reaction: PDepNetwork #943 +! Flux pairs: C6H8O(1809), C6H7O(1325); C2H4(103), C2H5(127); +C2H4(103)+C6H8O(1809)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.991e+01 -4.227e-01 -2.075e-01 -5.039e-02 / + CHEB/ 2.377e+01 3.403e-01 1.476e-01 1.869e-02 / + CHEB/ 9.039e-03 8.835e-02 5.503e-02 2.198e-02 / + CHEB/ -1.299e-01 7.490e-03 1.021e-02 8.743e-03 / + CHEB/ -6.878e-02 -1.148e-02 -4.504e-03 5.344e-04 / + CHEB/ -1.728e-02 -9.446e-03 -5.420e-03 -1.792e-03 / + +! Reaction index: Chemkin #1561; RMG #78124 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), C6H8O(7508); +C6H8O(1955)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.577e+01 2.225e+00 -5.864e-02 -8.079e-02 / + CHEB/ 2.436e+01 1.696e+00 -2.777e-01 -4.500e-02 / + CHEB/ -2.328e+00 -5.341e-01 3.703e-01 1.004e-01 / + CHEB/ -1.014e+00 1.084e-01 2.629e-02 -7.095e-02 / + CHEB/ -2.999e-01 -1.053e-01 -1.042e-01 5.169e-02 / + CHEB/ -1.511e-01 -6.125e-02 5.661e-02 1.435e-03 / + +! Reaction index: Chemkin #1562; RMG #78126 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1325); +C6H8O(1955)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.591e+01 9.450e-01 -3.601e-01 -4.411e-02 / + CHEB/ 2.865e+01 7.169e-01 1.374e-01 -4.356e-02 / + CHEB/ -7.698e-01 1.564e-01 8.355e-02 2.213e-02 / + CHEB/ -4.645e-01 -4.523e-02 1.470e-02 1.305e-02 / + CHEB/ -2.832e-01 -2.257e-02 -8.184e-03 3.058e-03 / + CHEB/ -1.345e-01 1.088e-02 -3.907e-03 -1.686e-03 / + +! Reaction index: Chemkin #1563; RMG #78127 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), R1_44(40); C6H8O(1955), C5H5O(1347); +C6H8O(1955)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.228e+01 1.519e+00 -2.440e-01 -7.077e-02 / + CHEB/ 3.036e+01 2.114e-01 8.871e-02 9.248e-03 / + CHEB/ -2.523e+00 2.615e-01 1.173e-01 2.251e-02 / + CHEB/ -1.140e+00 -7.000e-02 -1.368e-02 1.318e-02 / + CHEB/ -4.150e-01 -5.240e-02 -1.898e-02 -3.870e-05 / + CHEB/ -1.247e-01 1.296e-02 -1.306e-03 -5.821e-03 / + +! Reaction index: Chemkin #1564; RMG #78426 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1955); +! Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(1786)<=>O2(16)+C6H8O(1955) 5.257006e-03 4.406 19.662 + +! Reaction index: Chemkin #1565; RMG #78427 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1777), C6H8O(1955); +! Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(1777)<=>O2(16)+C6H8O(1955) 2.288943e+00 3.622 19.032 + +! Reaction index: Chemkin #1566; RMG #78607 +! PDep reaction: PDepNetwork #957 +! Flux pairs: C5H5O3(1665), O2(16); C5H5O3(1665), C5H5O(1326); +C5H5O3(1665)(+M)<=>O2(16)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.774e+00 4.944e-01 -1.703e-01 3.209e-03 / + CHEB/ 2.646e+00 7.073e-01 -1.007e-01 -1.100e-02 / + CHEB/ -1.161e-01 2.503e-01 5.123e-03 -3.514e-02 / + CHEB/ -8.659e-02 9.805e-02 3.008e-02 -1.434e-02 / + CHEB/ -5.993e-02 5.081e-02 1.878e-02 -3.252e-03 / + CHEB/ -3.290e-02 1.930e-02 1.058e-02 7.434e-06 / + +! Reaction index: Chemkin #1567; RMG #78521 +! PDep reaction: PDepNetwork #957 +! Flux pairs: C5H5O3(1665), C5H5O3(1621); +C5H5O3(1665)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.882e+00 2.328e+00 -1.432e-01 -5.798e-03 / + CHEB/ 1.775e+00 6.187e-01 -8.525e-02 7.021e-03 / + CHEB/ -1.847e-01 3.007e-01 -3.375e-02 -2.528e-02 / + CHEB/ -4.199e-02 1.563e-01 1.645e-03 -1.656e-02 / + CHEB/ -6.668e-02 7.866e-02 1.098e-02 -7.023e-03 / + CHEB/ -6.801e-02 2.795e-02 1.185e-02 -2.558e-03 / + +! Reaction index: Chemkin #1568; RMG #78605 +! PDep reaction: PDepNetwork #957 +! Flux pairs: C5H5O3(1665), C5H5O3(1619); +C5H5O3(1665)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.423e+01 3.960e+00 -2.774e-02 -1.526e-02 / + CHEB/ 2.368e+01 -7.300e-03 -4.923e-03 -2.597e-03 / + CHEB/ -1.549e+00 3.256e-03 2.219e-03 1.196e-03 / + CHEB/ -5.256e-01 9.827e-03 6.645e-03 3.524e-03 / + CHEB/ -4.136e-01 8.934e-03 6.030e-03 3.187e-03 / + CHEB/ -2.159e-01 2.433e-03 1.627e-03 8.441e-04 / + +! Reaction index: Chemkin #1569; RMG #10490 +! PDep reaction: PDepNetwork #95 +! Flux pairs: C5H5O3(1620), C5H5O3(1665); +C5H5O3(1620)(+M)<=>C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.277e+01 3.957e+00 -2.853e-02 -1.488e-02 / + CHEB/ 2.391e+01 -2.409e-02 -1.544e-02 -7.354e-03 / + CHEB/ -1.460e+00 5.535e-03 3.803e-03 2.074e-03 / + CHEB/ -3.711e-01 1.647e-02 1.053e-02 4.981e-03 / + CHEB/ -2.675e-01 1.372e-02 8.553e-03 3.825e-03 / + CHEB/ -7.771e-02 4.887e-03 2.896e-03 1.143e-03 / + +! Reaction index: Chemkin #1570; RMG #33330 +! PDep reaction: PDepNetwork #375 +! Flux pairs: C5H5O3(1765), C5H5O3(1665); +C5H5O3(1765)(+M)<=>C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.905e+01 3.945e+00 -3.740e-02 -2.040e-02 / + CHEB/ 2.594e+01 -1.510e-02 -1.013e-02 -5.286e-03 / + CHEB/ -1.466e+00 7.668e-03 5.181e-03 2.744e-03 / + CHEB/ -5.299e-01 1.669e-02 1.117e-02 5.815e-03 / + CHEB/ -4.209e-01 1.340e-02 8.952e-03 4.634e-03 / + CHEB/ -1.886e-01 3.049e-03 2.010e-03 1.013e-03 / + +! Reaction index: Chemkin #1571; RMG #48489 +! PDep reaction: PDepNetwork #58 +! Flux pairs: C5H5O(1326), C5H5O3(1665); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.643e+00 -4.992e-03 -3.454e-03 -1.919e-03 / + CHEB/ 1.509e+01 6.999e-04 4.835e-04 2.679e-04 / + CHEB/ 8.860e-02 3.748e-03 2.581e-03 1.420e-03 / + CHEB/ 9.630e-02 -9.397e-04 -6.421e-04 -3.484e-04 / + CHEB/ -3.875e-04 -1.295e-03 -8.869e-04 -4.827e-04 / + CHEB/ -1.841e-02 -5.660e-05 -4.690e-05 -3.389e-05 / + +! Reaction index: Chemkin #1572; RMG #38285 +! PDep reaction: PDepNetwork #279 +! Flux pairs: C7H8O(1423), CO(108); C7H8O(1423), C6H8(6849); +C7H8O(1423)(+M)<=>CO(108)+C6H8(6849)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.056e+01 1.858e-01 -2.293e-01 -3.676e-02 / + CHEB/ 1.919e+01 5.656e-01 -5.705e-02 1.787e-02 / + CHEB/ -3.504e-01 1.893e-01 -3.168e-02 -2.276e-02 / + CHEB/ -2.281e-01 1.041e-01 1.096e-02 -8.999e-03 / + CHEB/ -1.343e-01 6.817e-02 9.813e-03 6.117e-04 / + CHEB/ -7.924e-02 3.577e-02 3.573e-03 5.844e-04 / + +! Reaction index: Chemkin #1573; RMG #55003 +! PDep reaction: PDepNetwork #468 +! Flux pairs: C7H8O(4796), CO(108); C7H8O(4796), C6H8(6849); +C7H8O(4796)(+M)<=>CO(108)+C6H8(6849)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.259e+01 -4.522e-01 -7.093e-02 -1.807e-02 / + CHEB/ 2.105e+01 9.076e-01 -2.358e-01 3.906e-02 / + CHEB/ 7.989e-02 5.310e-01 -1.686e-02 -5.945e-02 / + CHEB/ -1.845e-01 1.916e-01 7.471e-02 -7.577e-03 / + CHEB/ -1.641e-01 5.802e-04 3.812e-02 1.447e-02 / + CHEB/ -1.069e-01 -4.367e-02 -6.035e-03 6.508e-03 / + +! Reaction index: Chemkin #1574; RMG #78709 +! PDep reaction: PDepNetwork #958 +! Flux pairs: C6H8(6849), cC6H8-13(1049); +C6H8(6849)(+M)<=>cC6H8-13(1049)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.347e+00 1.674e+00 -2.588e-01 -5.304e-02 / + CHEB/ -6.884e-01 4.460e-01 2.867e-02 2.159e-02 / + CHEB/ -4.075e-01 2.291e-01 -1.299e-02 1.571e-02 / + CHEB/ -2.411e-01 1.289e-01 -1.025e-02 2.744e-03 / + CHEB/ -1.159e-01 5.730e-02 -4.675e-03 -3.612e-03 / + CHEB/ -3.858e-02 1.708e-02 -1.506e-03 -5.419e-03 / + +! Reaction index: Chemkin #1575; RMG #48400 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(8620); C5H5O(1326), C6H8O(8620); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.447e+00 2.109e-01 -2.105e-01 -2.903e-02 / + CHEB/ 9.310e-01 5.353e-01 -8.492e-02 6.249e-03 / + CHEB/ -1.338e-01 1.906e-01 -3.810e-02 -1.643e-02 / + CHEB/ -3.367e-01 7.208e-02 2.640e-03 -1.757e-03 / + CHEB/ -1.665e-01 2.698e-02 6.750e-03 4.217e-03 / + CHEB/ -3.386e-02 6.335e-03 5.136e-03 1.345e-03 / + +! Reaction index: Chemkin #1576; RMG #80370 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(1809); +C6H8O(8620)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.961e+00 1.827e+00 -2.081e-01 -5.534e-02 / + CHEB/ 3.713e-01 4.622e-01 3.696e-02 2.512e-02 / + CHEB/ -4.208e-01 1.700e-01 -4.508e-02 9.557e-03 / + CHEB/ -2.418e-01 1.219e-01 -2.023e-02 -9.308e-04 / + CHEB/ -1.041e-01 7.601e-02 3.103e-03 6.552e-05 / + CHEB/ -2.813e-02 3.085e-02 6.534e-03 5.673e-04 / + +! Reaction index: Chemkin #1577; RMG #77812 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(8620); +C6H8O(4572)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.099e+01 3.017e+00 -4.638e-01 -1.099e-01 / + CHEB/ 1.029e+01 4.056e-01 1.355e-01 -1.100e-02 / + CHEB/ -3.158e+00 2.093e-01 9.431e-02 1.755e-02 / + CHEB/ -9.260e-01 -2.015e-01 -7.374e-02 -6.723e-04 / + CHEB/ -3.419e-01 -7.139e-02 -3.031e-02 -3.819e-03 / + CHEB/ -7.339e-02 7.128e-02 2.622e-02 -1.351e-04 / + +! Reaction index: Chemkin #1578; RMG #80374 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(5069); +C6H8O(8620)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.621e+01 2.970e+00 -4.837e-01 -1.127e-01 / + CHEB/ 1.469e+01 3.600e-01 1.157e-01 -1.359e-02 / + CHEB/ -2.692e+00 2.092e-01 9.443e-02 1.792e-02 / + CHEB/ -8.111e-01 -1.962e-01 -7.068e-02 7.480e-05 / + CHEB/ -3.808e-01 -6.949e-02 -2.807e-02 -2.748e-03 / + CHEB/ -1.266e-01 7.676e-02 2.890e-02 4.157e-04 / + +! Reaction index: Chemkin #1579; RMG #77866 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(8620); +C6H8O(4568)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.595e+01 2.971e+00 -4.832e-01 -1.126e-01 / + CHEB/ 1.478e+01 3.610e-01 1.162e-01 -1.354e-02 / + CHEB/ -2.688e+00 2.092e-01 9.443e-02 1.791e-02 / + CHEB/ -8.324e-01 -1.963e-01 -7.075e-02 5.599e-05 / + CHEB/ -3.862e-01 -6.954e-02 -2.813e-02 -2.775e-03 / + CHEB/ -1.222e-01 7.664e-02 2.884e-02 4.003e-04 / + +! Reaction index: Chemkin #1580; RMG #80375 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(3458); +C6H8O(8620)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.472e+01 2.922e+00 -5.043e-01 -1.154e-01 / + CHEB/ 1.423e+01 3.078e-01 9.368e-02 -1.614e-02 / + CHEB/ -2.894e+00 2.047e-01 9.316e-02 1.843e-02 / + CHEB/ -6.676e-01 -1.908e-01 -6.714e-02 1.206e-03 / + CHEB/ -1.928e-01 -6.631e-02 -2.485e-02 -1.228e-03 / + CHEB/ -3.728e-02 8.200e-02 3.190e-02 1.336e-03 / + +! Reaction index: Chemkin #1581; RMG #80376 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(5080); +C6H8O(8620)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.544e+01 2.905e+00 -5.238e-01 -1.306e-01 / + CHEB/ 1.477e+01 3.066e-01 8.699e-02 -2.293e-02 / + CHEB/ -2.799e+00 1.685e-01 7.136e-02 9.233e-03 / + CHEB/ -8.158e-01 -2.139e-01 -8.062e-02 -3.640e-03 / + CHEB/ -3.671e-01 -6.922e-02 -2.765e-02 -2.451e-03 / + CHEB/ -1.289e-01 8.471e-02 3.335e-02 1.932e-03 / + +! Reaction index: Chemkin #1582; RMG #80377 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(4569); +C6H8O(8620)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.286e+01 2.872e+00 -5.169e-01 -1.120e-01 / + CHEB/ 1.283e+01 2.128e-01 6.585e-02 -1.261e-02 / + CHEB/ -3.732e+00 1.133e-01 5.868e-02 1.548e-02 / + CHEB/ -9.088e-01 -2.765e-01 -1.077e-01 -8.685e-03 / + CHEB/ -1.183e-01 -1.341e-01 -6.340e-02 -1.521e-02 / + CHEB/ 1.009e-01 5.669e-02 1.303e-02 -8.491e-03 / + +! Reaction index: Chemkin #1583; RMG #80371 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(3457); +C6H8O(8620)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.241e+01 3.196e+00 -3.719e-01 -8.242e-02 / + CHEB/ 1.484e+01 4.053e-01 1.348e-01 -1.150e-02 / + CHEB/ -2.932e+00 1.165e-01 7.665e-02 3.451e-02 / + CHEB/ -7.406e-01 -7.673e-02 -1.256e-02 1.351e-02 / + CHEB/ -2.460e-01 -1.726e-02 -2.136e-02 -1.399e-02 / + CHEB/ -1.061e-01 2.352e-02 9.850e-03 1.764e-03 / + +! Reaction index: Chemkin #1584; RMG #80102 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(1955); +C6H8O(8620)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.963e+00 3.259e+00 -1.498e-02 -8.598e-02 / + CHEB/ 2.372e-01 -1.287e-01 1.566e-01 5.939e-02 / + CHEB/ -3.150e-01 3.058e-02 -6.883e-02 4.649e-02 / + CHEB/ -2.816e-01 1.489e-01 -5.612e-02 4.870e-03 / + CHEB/ -1.824e-01 1.020e-01 -5.877e-03 -8.543e-03 / + CHEB/ -6.346e-02 2.689e-02 1.089e-02 -4.621e-03 / + +! Reaction index: Chemkin #1585; RMG #80113 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(5930); +C6H8O(6376)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.071e+00 1.460e+00 2.626e-02 -5.525e-02 / + CHEB/ 2.941e+00 2.263e-01 -5.188e-02 8.708e-02 / + CHEB/ -1.481e-01 2.737e-01 -1.048e-01 -1.314e-02 / + CHEB/ -2.188e-01 1.384e-01 1.433e-02 -3.511e-02 / + CHEB/ -9.750e-02 2.795e-02 3.325e-02 -2.008e-03 / + CHEB/ -4.475e-02 -1.382e-03 2.316e-03 8.854e-03 / + +! Reaction index: Chemkin #1586; RMG #48359 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(6376); C5H5O(1326), C6H8O(6376); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(6376)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.071e+01 2.499e-01 -2.198e-01 -3.111e-02 / + CHEB/ 2.735e-01 5.880e-01 -8.996e-02 2.439e-03 / + CHEB/ -2.644e-01 2.048e-01 -3.254e-02 -1.687e-02 / + CHEB/ -2.753e-01 6.381e-02 8.577e-03 -5.480e-04 / + CHEB/ -1.454e-01 1.348e-02 1.052e-02 4.695e-03 / + CHEB/ -5.513e-02 -3.179e-03 7.046e-03 1.242e-03 / + +! Reaction index: Chemkin #1587; RMG #80774 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(1809); +C6H8O(6376)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.584e+00 1.944e+00 -2.048e-01 -5.003e-02 / + CHEB/ -6.288e-01 5.727e-01 1.028e-02 2.928e-02 / + CHEB/ -3.999e-01 2.117e-01 -6.290e-02 3.313e-03 / + CHEB/ -2.123e-01 1.276e-01 -1.517e-02 -5.711e-03 / + CHEB/ -1.020e-01 6.203e-02 1.362e-02 -6.430e-04 / + CHEB/ -5.170e-02 1.735e-02 1.177e-02 1.533e-03 / + +! Reaction index: Chemkin #1588; RMG #77815 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(6376); +C6H8O(4572)(+M)<=>C6H8O(6376)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.270e+00 3.041e+00 -4.531e-01 -1.081e-01 / + CHEB/ 9.339e+00 4.285e-01 1.457e-01 -9.331e-03 / + CHEB/ -3.387e+00 2.082e-01 9.397e-02 1.747e-02 / + CHEB/ -9.014e-01 -2.040e-01 -7.516e-02 -9.952e-04 / + CHEB/ -3.269e-01 -7.156e-02 -3.106e-02 -4.301e-03 / + CHEB/ -8.548e-02 6.866e-02 2.502e-02 -3.277e-04 / + +! Reaction index: Chemkin #1589; RMG #80778 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(5069); +C6H8O(6376)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.349e+01 2.997e+00 -4.721e-01 -1.110e-01 / + CHEB/ 1.226e+01 3.875e-01 1.276e-01 -1.204e-02 / + CHEB/ -2.930e+00 2.103e-01 9.477e-02 1.774e-02 / + CHEB/ -7.888e-01 -1.992e-01 -7.249e-02 -3.995e-04 / + CHEB/ -3.705e-01 -7.098e-02 -2.957e-02 -3.417e-03 / + CHEB/ -1.422e-01 7.355e-02 2.728e-02 5.382e-05 / + +! Reaction index: Chemkin #1590; RMG #80776 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(4568); +C6H8O(6376)(+M)<=>C6H8O(4568)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.353e+01 2.998e+00 -4.717e-01 -1.110e-01 / + CHEB/ 1.235e+01 3.885e-01 1.280e-01 -1.199e-02 / + CHEB/ -2.926e+00 2.103e-01 9.476e-02 1.773e-02 / + CHEB/ -8.102e-01 -1.994e-01 -7.256e-02 -4.139e-04 / + CHEB/ -3.760e-01 -7.101e-02 -2.961e-02 -3.438e-03 / + CHEB/ -1.379e-01 7.343e-02 2.723e-02 4.300e-05 / + +! Reaction index: Chemkin #1591; RMG #80779 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(3458); +C6H8O(6376)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.202e+01 2.951e+00 -4.921e-01 -1.138e-01 / + CHEB/ 1.178e+01 3.392e-01 1.069e-01 -1.463e-02 / + CHEB/ -3.138e+00 2.078e-01 9.407e-02 1.812e-02 / + CHEB/ -6.426e-01 -1.939e-01 -6.924e-02 4.914e-04 / + CHEB/ -1.777e-01 -6.820e-02 -2.682e-02 -2.184e-03 / + CHEB/ -4.982e-02 7.904e-02 3.013e-02 7.462e-04 / + +! Reaction index: Chemkin #1592; RMG #80780 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(5080); +C6H8O(6376)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.272e+01 2.934e+00 -5.111e-01 -1.287e-01 / + CHEB/ 1.233e+01 3.379e-01 1.007e-01 -2.092e-02 / + CHEB/ -3.039e+00 1.718e-01 7.266e-02 9.224e-03 / + CHEB/ -7.938e-01 -2.163e-01 -8.223e-02 -4.123e-03 / + CHEB/ -3.568e-01 -7.111e-02 -2.941e-02 -3.233e-03 / + CHEB/ -1.445e-01 8.077e-02 3.132e-02 1.436e-03 / + +! Reaction index: Chemkin #1593; RMG #80781 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(4569); +C6H8O(6376)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.016e+01 2.908e+00 -5.036e-01 -1.114e-01 / + CHEB/ 1.038e+01 2.573e-01 8.170e-02 -1.251e-02 / + CHEB/ -3.982e+00 1.263e-01 6.233e-02 1.479e-02 / + CHEB/ -8.941e-01 -2.754e-01 -1.079e-01 -8.865e-03 / + CHEB/ -1.127e-01 -1.369e-01 -6.473e-02 -1.513e-02 / + CHEB/ 8.495e-02 5.067e-02 1.088e-02 -8.262e-03 / + +! Reaction index: Chemkin #1594; RMG #80775 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(3457); +C6H8O(6376)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.727e+00 3.212e+00 -3.647e-01 -8.106e-02 / + CHEB/ 1.237e+01 4.258e-01 1.442e-01 -9.750e-03 / + CHEB/ -3.149e+00 1.241e-01 7.942e-02 3.444e-02 / + CHEB/ -6.888e-01 -7.606e-02 -1.277e-02 1.317e-02 / + CHEB/ -2.244e-01 -1.761e-02 -2.168e-02 -1.411e-02 / + CHEB/ -1.252e-01 2.240e-02 9.240e-03 1.586e-03 / + +! Reaction index: Chemkin #1595; RMG #80106 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(1955); +C6H8O(6376)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.528e+00 3.291e+00 1.920e-03 -7.547e-02 / + CHEB/ -7.316e-01 -5.841e-02 1.145e-01 7.723e-02 / + CHEB/ -2.509e-01 1.137e-01 -1.093e-01 3.545e-02 / + CHEB/ -2.410e-01 1.808e-01 -5.067e-02 -1.370e-02 / + CHEB/ -1.777e-01 8.745e-02 1.289e-02 -1.444e-02 / + CHEB/ -8.308e-02 7.410e-03 1.802e-02 -1.127e-03 / + +! Reaction index: Chemkin #1596; RMG #79158 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(5930); +C6H8O(4572)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.973e+00 1.195e+00 -5.027e-01 -9.519e-02 / + CHEB/ 9.679e+00 6.499e-01 7.558e-02 2.834e-03 / + CHEB/ -3.360e+00 2.909e-01 7.175e-02 1.484e-02 / + CHEB/ -8.898e-01 -2.151e-01 -6.512e-02 -7.494e-03 / + CHEB/ -3.035e-01 -1.039e-01 -2.041e-02 -5.782e-03 / + CHEB/ -7.290e-02 6.056e-02 2.056e-02 3.589e-03 / + +! Reaction index: Chemkin #1597; RMG #79225 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(1955); +C6H8O(5930)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.550e+00 1.316e+00 3.803e-02 -6.984e-02 / + CHEB/ 1.089e+01 5.508e-03 3.520e-02 9.352e-02 / + CHEB/ -1.107e-01 1.762e-01 -1.176e-01 1.556e-02 / + CHEB/ -2.069e-01 1.748e-01 -2.724e-02 -2.366e-02 / + CHEB/ -1.633e-01 6.712e-02 2.257e-02 -1.149e-02 / + CHEB/ -7.741e-02 2.642e-03 1.442e-02 2.873e-03 / + +! Reaction index: Chemkin #1598; RMG #79935 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(5930); +C6H8O(3457)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.758e+01 1.195e+00 -4.540e-01 -7.905e-02 / + CHEB/ 2.196e+01 4.557e-01 3.167e-02 -1.170e-02 / + CHEB/ -2.651e+00 2.519e-01 6.448e-02 3.052e-02 / + CHEB/ -7.059e-01 1.470e-02 3.828e-03 1.099e-02 / + CHEB/ -2.944e-01 -2.698e-02 -2.365e-02 -1.440e-02 / + CHEB/ -1.470e-01 -1.424e-02 -3.317e-03 4.087e-04 / + +! Reaction index: Chemkin #1599; RMG #79667 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(5930); +C6H8O(4568)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.393e+01 1.122e+00 -5.125e-01 -9.765e-02 / + CHEB/ 1.419e+01 5.620e-01 7.170e-02 1.151e-03 / + CHEB/ -2.879e+00 2.709e-01 7.794e-02 1.609e-02 / + CHEB/ -7.926e-01 -2.093e-01 -6.396e-02 -6.554e-03 / + CHEB/ -3.500e-01 -9.240e-02 -2.202e-02 -5.475e-03 / + CHEB/ -1.239e-01 7.261e-02 2.183e-02 3.031e-03 / + +! Reaction index: Chemkin #1600; RMG #79600 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(5930); +C6H8O(5069)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.422e+01 1.121e+00 -5.127e-01 -9.771e-02 / + CHEB/ 1.450e+01 5.601e-01 7.159e-02 1.109e-03 / + CHEB/ -2.890e+00 2.705e-01 7.808e-02 1.612e-02 / + CHEB/ -7.711e-01 -2.091e-01 -6.393e-02 -6.532e-03 / + CHEB/ -3.453e-01 -9.216e-02 -2.204e-02 -5.463e-03 / + CHEB/ -1.296e-01 7.286e-02 2.187e-02 3.023e-03 / + +! Reaction index: Chemkin #1601; RMG #79231 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(3458); +C6H8O(5930)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.535e+01 1.040e+00 -5.223e-01 -1.004e-01 / + CHEB/ 2.163e+01 4.566e-01 6.711e-02 -1.011e-03 / + CHEB/ -2.955e+00 2.425e-01 8.354e-02 1.745e-02 / + CHEB/ -5.976e-01 -2.041e-01 -6.206e-02 -5.099e-03 / + CHEB/ -1.586e-01 -8.108e-02 -2.164e-02 -4.687e-03 / + CHEB/ -4.092e-02 8.145e-02 2.525e-02 2.768e-03 / + +! Reaction index: Chemkin #1602; RMG #79801 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(5930); +C6H8O(5080)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.478e+01 1.053e+00 -5.501e-01 -1.149e-01 / + CHEB/ 1.475e+01 5.031e-01 4.732e-02 -7.132e-03 / + CHEB/ -2.954e+00 2.272e-01 5.747e-02 7.993e-03 / + CHEB/ -7.846e-01 -2.281e-01 -7.316e-02 -1.013e-02 / + CHEB/ -3.457e-01 -9.256e-02 -2.190e-02 -5.347e-03 / + CHEB/ -1.387e-01 8.006e-02 2.580e-02 4.286e-03 / + +! Reaction index: Chemkin #1603; RMG #79233 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(4569); +C6H8O(5930)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.348e+01 9.936e-01 -5.304e-01 -9.885e-02 / + CHEB/ 2.024e+01 3.656e-01 4.933e-02 -3.344e-04 / + CHEB/ -3.789e+00 1.473e-01 6.010e-02 1.314e-02 / + CHEB/ -8.408e-01 -3.026e-01 -9.308e-02 -1.473e-02 / + CHEB/ -8.735e-02 -1.651e-01 -5.450e-02 -1.706e-02 / + CHEB/ 9.741e-02 4.519e-02 7.210e-03 -5.175e-03 / + +! Reaction index: Chemkin #1604; RMG #79234 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(7508); +C6H8O(5930)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.747e+01 1.491e+00 -3.774e-01 -5.730e-02 / + CHEB/ 2.305e+01 8.095e-01 1.038e-01 1.628e-02 / + CHEB/ -2.823e+00 2.921e-01 3.652e-02 2.954e-02 / + CHEB/ -8.330e-01 -4.256e-02 -3.258e-02 1.650e-03 / + CHEB/ -3.455e-01 -2.105e-02 -1.941e-02 -1.950e-02 / + CHEB/ -1.305e-01 1.061e-02 8.677e-03 5.319e-04 / + +! Reaction index: Chemkin #1605; RMG #80379 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(5930); +C6H8O(8620)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.466e+00 1.417e+00 3.504e-02 -5.650e-02 / + CHEB/ 4.535e+00 1.270e-01 -2.855e-02 8.564e-02 / + CHEB/ -4.007e-02 2.573e-01 -1.108e-01 8.255e-04 / + CHEB/ -2.841e-01 1.571e-01 -2.463e-03 -3.480e-02 / + CHEB/ -1.189e-01 3.946e-02 3.393e-02 -7.460e-03 / + CHEB/ -1.511e-02 -4.060e-03 9.373e-03 7.428e-03 / + +! Reaction index: Chemkin #1606; RMG #79236 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1786); +C6H8O(5930)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.943e+01 -2.041e-01 -1.025e-01 -1.130e-03 / + CHEB/ 2.135e+01 3.661e-01 -5.630e-02 -7.582e-04 / + CHEB/ -1.934e-01 2.086e-01 -1.209e-02 -1.302e-02 / + CHEB/ -2.253e-01 1.039e-01 4.184e-03 2.323e-03 / + CHEB/ -1.624e-01 4.058e-02 -2.347e-03 1.870e-03 / + CHEB/ -9.437e-02 1.102e-02 -5.754e-03 -1.769e-03 / + +! Reaction index: Chemkin #1607; RMG #79237 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1777); +C6H8O(5930)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.356e+01 1.281e-02 -1.216e-01 -1.965e-02 / + CHEB/ 2.387e+01 3.925e-01 -5.138e-02 1.775e-02 / + CHEB/ -3.213e-01 2.179e-01 -3.787e-02 -4.723e-03 / + CHEB/ -2.849e-01 1.004e-01 -8.930e-03 -3.801e-03 / + CHEB/ -1.900e-01 2.773e-02 9.030e-04 -1.876e-03 / + CHEB/ -1.052e-01 -1.633e-03 1.287e-03 -1.633e-05 / + +! Reaction index: Chemkin #1608; RMG #79239 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1325); +C6H8O(5930)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.723e+01 -5.338e-01 -3.534e-01 -3.926e-02 / + CHEB/ 2.679e+01 8.623e-01 9.974e-02 -4.771e-03 / + CHEB/ -7.618e-01 1.583e-01 3.384e-03 3.015e-02 / + CHEB/ -4.506e-01 1.545e-02 -1.912e-02 -2.105e-03 / + CHEB/ -2.214e-01 1.276e-04 -5.800e-03 -9.087e-03 / + CHEB/ -8.861e-02 9.460e-03 4.017e-03 -2.233e-03 / + +! Reaction index: Chemkin #1609; RMG #79240 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), R1_44(40); C6H8O(5930), C5H5O(1347); +C6H8O(5930)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.314e+01 -2.219e-02 -2.868e-01 -4.888e-02 / + CHEB/ 2.811e+01 7.538e-01 -3.181e-02 2.651e-02 / + CHEB/ -2.655e+00 3.955e-01 3.110e-02 1.012e-02 / + CHEB/ -1.090e+00 -6.839e-02 -1.927e-02 -1.068e-02 / + CHEB/ -3.524e-01 -7.477e-02 8.817e-03 -8.257e-03 / + CHEB/ -7.100e-02 -9.831e-03 1.024e-02 2.279e-03 / + +! Reaction index: Chemkin #1610; RMG #80108 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(8620); +C6H8O(6376)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.674e+00 3.566e+00 5.586e-02 -2.464e-02 / + CHEB/ 8.815e-01 -2.367e-01 -2.032e-02 2.566e-02 / + CHEB/ 1.686e-01 2.990e-01 -9.886e-02 3.394e-02 / + CHEB/ -3.266e-01 1.951e-01 -1.825e-02 -2.474e-02 / + CHEB/ -1.594e-01 1.022e-02 3.274e-02 -2.215e-02 / + CHEB/ -5.488e-05 -1.680e-02 1.720e-02 6.699e-03 / + +! Reaction index: Chemkin #1611; RMG #50597 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(8883); C5H5O(1326), C6H8O(8883); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.023e+00 2.017e-01 -2.082e-01 -2.862e-02 / + CHEB/ 1.012e+00 5.229e-01 -8.338e-02 7.064e-03 / + CHEB/ 2.852e-02 1.870e-01 -3.913e-02 -1.630e-02 / + CHEB/ -3.067e-01 7.365e-02 1.372e-03 -2.001e-03 / + CHEB/ -2.041e-01 2.988e-02 5.879e-03 4.124e-03 / + CHEB/ -6.863e-02 8.541e-03 4.613e-03 1.392e-03 / + +! Reaction index: Chemkin #1612; RMG #81276 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(1809); +C6H8O(8883)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.605e+00 1.792e+00 -2.116e-01 -5.686e-02 / + CHEB/ 7.996e-01 4.382e-01 4.468e-02 2.304e-02 / + CHEB/ -3.819e-01 1.600e-01 -3.788e-02 1.117e-02 / + CHEB/ -2.183e-01 1.206e-01 -1.883e-02 4.286e-04 / + CHEB/ -1.298e-01 7.831e-02 1.019e-03 4.218e-04 / + CHEB/ -5.936e-02 3.337e-02 4.432e-03 4.347e-04 / + +! Reaction index: Chemkin #1613; RMG #78870 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(8883); +C6H8O(4572)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.152e+01 3.011e+00 -4.663e-01 -1.102e-01 / + CHEB/ 1.044e+01 4.002e-01 1.331e-01 -1.134e-02 / + CHEB/ -2.971e+00 2.095e-01 9.438e-02 1.758e-02 / + CHEB/ -8.872e-01 -2.009e-01 -7.340e-02 -5.934e-04 / + CHEB/ -3.784e-01 -7.126e-02 -3.009e-02 -3.702e-03 / + CHEB/ -1.105e-01 7.193e-02 2.652e-02 -8.237e-05 / + +! Reaction index: Chemkin #1614; RMG #78899 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(8883); +C6H8O(5069)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.677e+01 2.964e+00 -4.863e-01 -1.130e-01 / + CHEB/ 1.525e+01 3.535e-01 1.130e-01 -1.392e-02 / + CHEB/ -2.511e+00 2.089e-01 9.435e-02 1.798e-02 / + CHEB/ -7.729e-01 -1.955e-01 -7.024e-02 1.960e-04 / + CHEB/ -4.192e-01 -6.911e-02 -2.770e-02 -2.580e-03 / + CHEB/ -1.658e-01 7.749e-02 2.929e-02 5.126e-04 / + +! Reaction index: Chemkin #1615; RMG #78928 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(8883); +C6H8O(4568)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.648e+01 2.965e+00 -4.859e-01 -1.130e-01 / + CHEB/ 1.494e+01 3.546e-01 1.134e-01 -1.387e-02 / + CHEB/ -2.500e+00 2.089e-01 9.435e-02 1.797e-02 / + CHEB/ -7.943e-01 -1.956e-01 -7.031e-02 1.760e-04 / + CHEB/ -4.238e-01 -6.917e-02 -2.776e-02 -2.608e-03 / + CHEB/ -1.601e-01 7.737e-02 2.922e-02 4.961e-04 / + +! Reaction index: Chemkin #1616; RMG #81281 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(3458); +C6H8O(8883)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.574e+01 2.915e+00 -5.071e-01 -1.158e-01 / + CHEB/ 1.515e+01 3.006e-01 9.069e-02 -1.646e-02 / + CHEB/ -2.769e+00 2.040e-01 9.296e-02 1.852e-02 / + CHEB/ -6.431e-01 -1.902e-01 -6.664e-02 1.386e-03 / + CHEB/ -2.318e-01 -6.593e-02 -2.440e-02 -9.921e-04 / + CHEB/ -7.548e-02 8.259e-02 3.229e-02 1.484e-03 / + +! Reaction index: Chemkin #1617; RMG #81282 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(5080); +C6H8O(8883)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.646e+01 2.898e+00 -5.267e-01 -1.310e-01 / + CHEB/ 1.568e+01 2.994e-01 8.385e-02 -2.336e-02 / + CHEB/ -2.675e+00 1.677e-01 7.106e-02 9.251e-03 / + CHEB/ -7.906e-01 -2.133e-01 -8.022e-02 -3.514e-03 / + CHEB/ -4.050e-01 -6.875e-02 -2.720e-02 -2.253e-03 / + CHEB/ -1.664e-01 8.561e-02 3.384e-02 2.063e-03 / + +! Reaction index: Chemkin #1618; RMG #81283 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(4569); +C6H8O(8883)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.388e+01 2.864e+00 -5.200e-01 -1.121e-01 / + CHEB/ 1.375e+01 2.024e-01 6.223e-02 -1.258e-02 / + CHEB/ -3.605e+00 1.103e-01 5.786e-02 1.566e-02 / + CHEB/ -8.819e-01 -2.766e-01 -1.076e-01 -8.646e-03 / + CHEB/ -1.551e-01 -1.333e-01 -6.302e-02 -1.524e-02 / + CHEB/ 6.344e-02 5.817e-02 1.357e-02 -8.546e-03 / + +! Reaction index: Chemkin #1619; RMG #81277 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(3457); +C6H8O(8883)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.343e+01 3.192e+00 -3.735e-01 -8.271e-02 / + CHEB/ 1.576e+01 4.006e-01 1.327e-01 -1.187e-02 / + CHEB/ -2.812e+00 1.146e-01 7.601e-02 3.454e-02 / + CHEB/ -7.218e-01 -7.699e-02 -1.254e-02 1.359e-02 / + CHEB/ -2.860e-01 -1.726e-02 -2.132e-02 -1.397e-02 / + CHEB/ -1.427e-01 2.374e-02 9.975e-03 1.803e-03 / + +! Reaction index: Chemkin #1620; RMG #81275 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(1955); +C6H8O(8883)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.632e+00 3.254e+00 -2.544e-02 -8.892e-02 / + CHEB/ 6.534e-01 -1.391e-01 1.683e-01 5.161e-02 / + CHEB/ -2.882e-01 6.231e-03 -5.417e-02 4.868e-02 / + CHEB/ -2.633e-01 1.349e-01 -5.272e-02 1.068e-02 / + CHEB/ -2.087e-01 1.022e-01 -9.818e-03 -5.432e-03 / + CHEB/ -9.432e-02 3.238e-02 7.259e-03 -4.962e-03 / + +! Reaction index: Chemkin #1621; RMG #81285 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(5930); +C6H8O(8883)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.738e+00 1.409e+00 3.740e-02 -5.678e-02 / + CHEB/ 5.223e+00 1.013e-01 -2.267e-02 8.441e-02 / + CHEB/ 4.971e-02 2.523e-01 -1.113e-01 4.669e-03 / + CHEB/ -2.669e-01 1.621e-01 -7.264e-03 -3.404e-02 / + CHEB/ -1.589e-01 4.332e-02 3.315e-02 -8.802e-03 / + CHEB/ -4.968e-02 -4.136e-03 1.103e-02 6.876e-03 / + +! Reaction index: Chemkin #1622; RMG #80100 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(8883); +C6H8O(8620)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.164e+00 3.682e+00 4.462e-02 -8.908e-03 / + CHEB/ 1.131e+00 -3.885e-01 2.731e-02 4.194e-03 / + CHEB/ 2.646e-01 3.087e-02 -6.390e-02 2.357e-02 / + CHEB/ -1.284e-01 2.336e-01 -6.495e-02 8.442e-03 / + CHEB/ -1.816e-01 1.579e-01 -2.456e-03 -1.370e-02 / + CHEB/ -7.502e-02 9.954e-03 3.290e-02 -1.204e-02 / + +! Reaction index: Chemkin #1623; RMG #80110 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(8883); +C6H8O(6376)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.670e+00 3.599e+00 5.318e-02 -1.880e-02 / + CHEB/ 5.071e-01 -2.956e-01 -7.848e-03 1.704e-02 / + CHEB/ 3.869e-01 2.645e-01 -9.960e-02 3.418e-02 / + CHEB/ -2.686e-01 2.337e-01 -2.829e-02 -1.612e-02 / + CHEB/ -2.213e-01 2.084e-02 3.397e-02 -2.474e-02 / + CHEB/ -4.164e-02 -3.017e-02 1.871e-02 3.065e-03 / + +! Reaction index: Chemkin #1624; RMG #80378 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(7508); +C6H8O(8620)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.681e+01 3.303e+00 -3.219e-01 -7.153e-02 / + CHEB/ 1.570e+01 5.182e-01 1.905e-01 2.020e-03 / + CHEB/ -2.732e+00 1.337e-01 8.139e-02 3.258e-02 / + CHEB/ -8.758e-01 -9.560e-02 -2.342e-02 1.052e-02 / + CHEB/ -3.553e-01 -2.548e-02 -2.514e-02 -1.433e-02 / + CHEB/ -1.145e-01 1.637e-02 6.021e-03 5.146e-04 / + +! Reaction index: Chemkin #1625; RMG #80380 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1786); +C6H8O(8620)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.365e+00 1.672e+00 -7.131e-02 -2.385e-03 / + CHEB/ 1.363e+01 1.635e-01 -6.742e-03 -3.837e-03 / + CHEB/ -2.183e-01 7.665e-02 2.134e-02 -1.491e-02 / + CHEB/ -2.839e-01 3.115e-02 2.391e-02 4.196e-03 / + CHEB/ -1.495e-01 6.444e-03 6.969e-03 5.494e-03 / + CHEB/ -5.051e-02 -2.198e-03 -2.640e-03 5.044e-04 / + +! Reaction index: Chemkin #1626; RMG #80381 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1777); +C6H8O(8620)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.271e+01 1.838e+00 -7.022e-02 -2.493e-02 / + CHEB/ 1.636e+01 9.639e-02 3.173e-02 1.246e-02 / + CHEB/ -2.474e-01 2.736e-02 9.564e-03 -2.288e-03 / + CHEB/ -3.129e-01 9.397e-03 8.170e-03 2.333e-03 / + CHEB/ -1.781e-01 4.004e-04 2.325e-03 2.498e-03 / + CHEB/ -7.218e-02 -1.793e-03 -9.144e-04 5.434e-04 / + +! Reaction index: Chemkin #1627; RMG #80383 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1325); +C6H8O(8620)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.655e+01 1.288e+00 -3.007e-01 -5.241e-02 / + CHEB/ 1.940e+01 5.878e-01 1.809e-01 -1.918e-02 / + CHEB/ -6.604e-01 9.590e-03 4.447e-02 3.187e-02 / + CHEB/ -4.995e-01 -3.713e-02 -9.528e-03 6.161e-03 / + CHEB/ -2.370e-01 -7.280e-03 -8.143e-03 -3.696e-03 / + CHEB/ -6.910e-02 1.147e-02 2.634e-03 -2.194e-03 / + +! Reaction index: Chemkin #1628; RMG #80384 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), R1_44(40); C6H8O(8620), C5H5O(1347); +C6H8O(8620)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.248e+01 1.635e+00 -1.926e-01 -6.106e-02 / + CHEB/ 2.093e+01 2.426e-01 1.123e-01 2.159e-02 / + CHEB/ -2.451e+00 1.544e-01 7.904e-02 2.230e-02 / + CHEB/ -1.122e+00 -9.777e-02 -3.548e-02 2.297e-03 / + CHEB/ -3.958e-01 -2.367e-02 -1.542e-02 -6.131e-03 / + CHEB/ -7.626e-02 2.057e-02 5.270e-03 -3.118e-03 / + +! Reaction index: Chemkin #1629; RMG #80782 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(7508); +C6H8O(6376)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.408e+01 3.315e+00 -3.161e-01 -6.994e-02 / + CHEB/ 1.330e+01 5.286e-01 1.964e-01 4.062e-03 / + CHEB/ -2.932e+00 1.329e-01 8.103e-02 3.251e-02 / + CHEB/ -8.326e-01 -9.932e-02 -2.528e-02 1.015e-02 / + CHEB/ -3.442e-01 -2.656e-02 -2.565e-02 -1.440e-02 / + CHEB/ -1.376e-01 1.601e-02 5.762e-03 3.565e-04 / + +! Reaction index: Chemkin #1630; RMG #80783 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1786); +C6H8O(6376)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.912e+00 1.686e+00 -6.996e-02 -4.013e-03 / + CHEB/ 1.141e+01 1.764e-01 -2.222e-03 -4.812e-03 / + CHEB/ -3.548e-01 7.493e-02 2.357e-02 -1.322e-02 / + CHEB/ -2.173e-01 2.439e-02 2.291e-02 5.727e-03 / + CHEB/ -1.346e-01 9.245e-04 5.047e-03 5.859e-03 / + CHEB/ -7.975e-02 -4.826e-03 -3.758e-03 3.258e-04 / + +! Reaction index: Chemkin #1631; RMG #80784 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1777); +C6H8O(6376)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.010e+01 1.842e+00 -6.898e-02 -2.510e-02 / + CHEB/ 1.407e+01 1.007e-01 3.380e-02 1.274e-02 / + CHEB/ -4.163e-01 2.631e-02 1.012e-02 -1.528e-03 / + CHEB/ -2.588e-01 6.858e-03 7.573e-03 2.796e-03 / + CHEB/ -1.679e-01 -1.135e-03 1.624e-03 2.495e-03 / + CHEB/ -1.021e-01 -2.042e-03 -1.164e-03 3.765e-04 / + +! Reaction index: Chemkin #1632; RMG #80786 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1325); +C6H8O(6376)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.384e+01 1.300e+00 -2.954e-01 -5.133e-02 / + CHEB/ 1.702e+01 5.987e-01 1.873e-01 -1.717e-02 / + CHEB/ -8.717e-01 9.243e-03 4.490e-02 3.254e-02 / + CHEB/ -4.534e-01 -4.040e-02 -1.124e-02 5.843e-03 / + CHEB/ -2.207e-01 -9.334e-03 -9.407e-03 -4.220e-03 / + CHEB/ -9.250e-02 1.082e-02 2.330e-03 -2.296e-03 / + +! Reaction index: Chemkin #1633; RMG #80787 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), R1_44(40); C6H8O(6376), C5H5O(1347); +C6H8O(6376)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.967e+01 1.646e+00 -1.872e-01 -5.953e-02 / + CHEB/ 1.855e+01 2.420e-01 1.130e-01 2.269e-02 / + CHEB/ -2.667e+00 1.521e-01 7.829e-02 2.249e-02 / + CHEB/ -1.090e+00 -9.725e-02 -3.568e-02 1.900e-03 / + CHEB/ -3.866e-01 -2.348e-02 -1.538e-02 -6.191e-03 / + CHEB/ -9.772e-02 2.083e-02 5.533e-03 -2.952e-03 / + +! Reaction index: Chemkin #1634; RMG #81284 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(7508); +C6H8O(8883)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.784e+01 3.300e+00 -3.232e-01 -7.188e-02 / + CHEB/ 1.661e+01 5.158e-01 1.892e-01 1.569e-03 / + CHEB/ -2.617e+00 1.339e-01 8.145e-02 3.260e-02 / + CHEB/ -8.553e-01 -9.478e-02 -2.301e-02 1.060e-02 / + CHEB/ -3.931e-01 -2.522e-02 -2.502e-02 -1.432e-02 / + CHEB/ -1.502e-01 1.647e-02 6.089e-03 5.503e-04 / + +! Reaction index: Chemkin #1635; RMG #81286 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1786); +C6H8O(8883)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.325e+00 1.669e+00 -7.160e-02 -1.962e-03 / + CHEB/ 1.449e+01 1.602e-01 -7.779e-03 -3.537e-03 / + CHEB/ -1.181e-01 7.688e-02 2.078e-02 -1.528e-02 / + CHEB/ -2.691e-01 3.268e-02 2.409e-02 3.828e-03 / + CHEB/ -1.883e-01 7.773e-03 7.385e-03 5.380e-03 / + CHEB/ -8.489e-02 -1.503e-03 -2.380e-03 5.246e-04 / + +! Reaction index: Chemkin #1636; RMG #81287 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1777); +C6H8O(8883)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.371e+01 1.836e+00 -7.050e-02 -2.487e-02 / + CHEB/ 1.725e+01 9.532e-02 3.124e-02 1.242e-02 / + CHEB/ -1.395e-01 2.758e-02 9.427e-03 -2.459e-03 / + CHEB/ -2.952e-01 1.001e-02 8.304e-03 2.218e-03 / + CHEB/ -2.159e-01 8.057e-04 2.492e-03 2.487e-03 / + CHEB/ -1.063e-01 -1.693e-03 -8.477e-04 5.743e-04 / + +! Reaction index: Chemkin #1637; RMG #81289 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1325); +C6H8O(8883)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.758e+01 1.286e+00 -3.019e-01 -5.264e-02 / + CHEB/ 2.030e+01 5.852e-01 1.795e-01 -1.961e-02 / + CHEB/ -5.426e-01 9.573e-03 4.434e-02 3.172e-02 / + CHEB/ -4.797e-01 -3.643e-02 -9.163e-03 6.224e-03 / + CHEB/ -2.760e-01 -6.798e-03 -7.852e-03 -3.580e-03 / + CHEB/ -1.047e-01 1.165e-02 2.719e-03 -2.168e-03 / + +! Reaction index: Chemkin #1638; RMG #81290 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), R1_44(40); C6H8O(8883), C5H5O(1347); +C6H8O(8883)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.352e+01 1.633e+00 -1.938e-01 -6.140e-02 / + CHEB/ 2.183e+01 2.427e-01 1.121e-01 2.134e-02 / + CHEB/ -2.331e+00 1.549e-01 7.917e-02 2.225e-02 / + CHEB/ -1.099e+00 -9.790e-02 -3.544e-02 2.379e-03 / + CHEB/ -4.331e-01 -2.371e-02 -1.543e-02 -6.123e-03 / + CHEB/ -1.123e-01 2.050e-02 5.204e-03 -3.159e-03 / + +! Reaction index: Chemkin #1639; RMG #10309 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +! Euclidian distance = 0 +! family: H_Abstraction +C5H6O3(1630)+2BF_radical_2(6)<=>C5H5O3(1621)+2BF(1) 6.648107e-06 4.906 -2.464 + +! Reaction index: Chemkin #1640; RMG #10310 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_1(4), 2BF(1); +! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] +! Euclidian distance = 0 +! family: H_Abstraction +C5H6O3(1630)+2BF_radical_1(4)<=>C5H5O3(1621)+2BF(1) 6.648107e-06 4.906 -2.464 + +! Reaction index: Chemkin #1641; RMG #10311 +! Template reaction: H_Abstraction +! Flux pairs: C5H5O3(1621), C5H6O3(1630); 2BF(1), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;OOC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H5O3(1621)+2BF(1)<=>C5H6O3(1630)+2BF_radical_3(8) 1.482000e-02 4.313 8.016 + +! Reaction index: Chemkin #1642; RMG #10312 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_0(2), 2BF(1); +! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -7.3 to -7.3 kJ/mol. +C5H6O3(1630)+2BF_radical_0(2)<=>C5H5O3(1621)+2BF(1) 6.391396e-04 4.352 -1.737 + +! Reaction index: Chemkin #1643; RMG #10313 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(10), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +C5H6O3(1630)+C8H11O(10)<=>C5H5O3(1621)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1644; RMG #10314 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(12), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +C5H6O3(1630)+C8H11O(12)<=>C5H5O3(1621)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1645; RMG #10315 +! Template reaction: H_Abstraction +! Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(14), 2BF(1); +! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! family: H_Abstraction +C5H6O3(1630)+C8H11O(14)<=>C5H5O3(1621)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1646; RMG #48466 +! PDep reaction: PDepNetwork #58 +! Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.178e+01 5.909e-01 -1.063e-01 1.104e-02 / + CHEB/ -9.280e-01 7.390e-01 -4.726e-02 -2.044e-02 / + CHEB/ -4.828e-01 2.977e-01 2.393e-02 -1.126e-02 / + CHEB/ -1.783e-01 5.743e-02 2.422e-02 4.788e-04 / + CHEB/ -3.408e-02 -1.530e-02 6.758e-03 2.849e-03 / + CHEB/ 9.333e-03 -1.628e-02 -2.086e-03 9.015e-04 / +DUPLICATE + +! Reaction index: Chemkin #1647; RMG #61228 +! PDep reaction: PDepNetwork #57 +! Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.178e+01 5.866e-01 -1.049e-01 1.075e-02 / + CHEB/ -9.285e-01 7.414e-01 -4.897e-02 -1.990e-02 / + CHEB/ -4.840e-01 2.995e-01 2.388e-02 -1.156e-02 / + CHEB/ -1.792e-01 5.867e-02 2.411e-02 4.400e-04 / + CHEB/ -3.306e-02 -1.641e-02 6.955e-03 2.916e-03 / + CHEB/ 1.112e-02 -1.824e-02 -1.736e-03 9.193e-04 / +DUPLICATE + +! Reaction index: Chemkin #1648; RMG #61304 +! PDep reaction: PDepNetwork #64 +! Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.922e+00 -8.036e-06 -5.607e-06 -3.166e-06 / + CHEB/ 8.188e+00 5.367e-06 3.745e-06 2.114e-06 / + CHEB/ 3.093e-01 -1.455e-07 -1.016e-07 -5.732e-08 / + CHEB/ 9.870e-02 1.818e-08 1.269e-08 7.162e-09 / + CHEB/ 3.144e-02 1.651e-08 1.152e-08 6.502e-09 / + CHEB/ 1.212e-02 3.126e-09 2.181e-09 1.231e-09 / +DUPLICATE + +! Reaction index: Chemkin #1649; RMG #76349 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), C5H6O3(1630); +C5H6O3(1629)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.829e+01 3.548e+00 -1.656e-01 -1.445e-02 / + CHEB/ 1.977e+01 6.043e-01 2.165e-01 1.242e-02 / + CHEB/ -1.544e+00 -2.535e-01 -9.088e-02 -4.796e-03 / + CHEB/ -8.774e-01 -6.925e-02 -9.024e-03 1.362e-02 / + CHEB/ 3.564e-02 9.819e-02 3.013e-02 -4.970e-03 / + CHEB/ 9.751e-02 -6.344e-02 -3.331e-02 -1.079e-02 / + +! Reaction index: Chemkin #1650; RMG #81686 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1621); +C5H6O3(1629)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.515e+01 1.970e+00 -1.978e-02 -9.918e-03 / + CHEB/ 2.403e+01 2.052e-02 1.283e-02 6.102e-03 / + CHEB/ -1.949e+00 2.516e-02 1.718e-02 8.960e-03 / + CHEB/ -3.063e-01 -1.639e-02 -1.114e-02 -5.690e-03 / + CHEB/ -2.956e-02 -7.742e-03 -4.670e-03 -2.114e-03 / + CHEB/ -3.195e-02 7.176e-03 4.163e-03 1.660e-03 / + +! Reaction index: Chemkin #1651; RMG #81687 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1665); +C5H6O3(1629)(+M)<=>H_rad(19)+C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.754e+01 1.977e+00 -1.508e-02 -7.791e-03 / + CHEB/ 2.537e+01 1.545e-02 1.027e-02 5.276e-03 / + CHEB/ -1.587e+00 1.976e-02 1.301e-02 6.542e-03 / + CHEB/ -3.095e-01 -1.486e-02 -9.643e-03 -4.699e-03 / + CHEB/ -4.846e-02 -4.252e-03 -2.850e-03 -1.488e-03 / + CHEB/ -2.489e-02 5.549e-03 3.488e-03 1.580e-03 / + +! Reaction index: Chemkin #1652; RMG #81740 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C5H5O3(1621), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +C5H5O3(1621)+PB8(20)<=>C5H6O3(1630)+2BF(1) 1.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1653; RMG #81743 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C5H5O3(1665), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C5H5O3(1665)+PB8(20)<=>C5H6O3(1630)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1654; RMG #81745 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C5H5O3(1621), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1621)+PB9(21)<=>C5H6O3(1630)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1655; RMG #81748 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C5H5O3(1665), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1665)+PB9(21)<=>C5H6O3(1630)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1656; RMG #81750 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C5H5O3(1621), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1621)+PB10(22)<=>C5H6O3(1630)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1657; RMG #81753 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C5H5O3(1665), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1665)+PB10(22)<=>C5H6O3(1630)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1658; RMG #81755 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1621), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1621)+C8H13O(1335)<=>C5H6O3(1630)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1659; RMG #81758 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1665), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1665)+C8H13O(1335)<=>C5H6O3(1630)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1660; RMG #81760 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1621), C5H6O3(1630); +! From training reaction 244 used for Orad_O_H;OOC +! Exact match found for rate rule [Orad_O_H;OOC] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from -8.2 to -8.2 kJ/mol. +hydroperoxyl(17)+C5H5O3(1621)<=>O2(16)+C5H6O3(1630) 1.200000e+11 0.000 -1.950 + +! Reaction index: Chemkin #1661; RMG #81763 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1665), C5H6O3(1630); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C5H5O3(1665)<=>O2(16)+C5H6O3(1630) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #1662; RMG #81775 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), H2O2(28); C5H6O3(1630), C5H5O3(1621); +! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO +! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] +! Euclidian distance = 0 +! family: H_Abstraction +hydroperoxyl(17)+C5H6O3(1630)<=>H2O2(28)+C5H5O3(1621) 4.100000e+04 2.500 10.206 + +! Reaction index: Chemkin #1663; RMG #81778 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); C5H5O3(1665), C5H6O3(1630); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+C5H5O3(1665)<=>hydroperoxyl(17)+C5H6O3(1630) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1664; RMG #81879 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1621)+2BF_radical_3(8)<=>C5H6O3(1630)+C8H10O(1422) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1665; RMG #81882 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1665)+2BF_radical_3(8)<=>C5H6O3(1630)+C8H10O(1422) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1666; RMG #81884 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1621)+2BF_radical_2(6)<=>C5H6O3(1630)+C8H10O(1422) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1667; RMG #81887 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C5H5O3(1665)+2BF_radical_2(6)<=>C5H6O3(1630)+C8H10O(1422) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1668; RMG #81916 +! Template reaction: Disproportionation +! Flux pairs: C5H5O3(1621), C5H6O3(1630); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C5H5O3(1621)<=>C3H6(177)+C5H6O3(1630) 2.059520e+14 -1.084 0.000 + +! Reaction index: Chemkin #1669; RMG #81919 +! Template reaction: Disproportionation +! Flux pairs: C5H5O3(1665), C5H6O3(1630); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C5H5O3(1665)<=>C3H6(177)+C5H6O3(1630) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1670; RMG #81921 +! Template reaction: Disproportionation +! Flux pairs: C5H5O3(1621), C5H6O3(1630); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C5H5O3(1621)<=>C3H6(177)+C5H6O3(1630) 4.338000e+13 0.000 5.227 + +! Reaction index: Chemkin #1671; RMG #81924 +! Template reaction: Disproportionation +! Flux pairs: C5H5O3(1665), C5H6O3(1630); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C5H5O3(1665)<=>C3H6(177)+C5H6O3(1630) 2.451708e+27 -4.376 4.045 + +! Reaction index: Chemkin #1672; RMG #81935 +! Template reaction: Disproportionation +! Flux pairs: C5H5O3(1621), C5H6O3(1630); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C5H5O3(1621)<=>C2H4(103)+C5H6O3(1630) 1.253070e+08 1.719 0.000 + +! Reaction index: Chemkin #1673; RMG #81938 +! Template reaction: Disproportionation +! Flux pairs: C5H5O3(1665), C5H6O3(1630); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C5H5O3(1665)<=>C2H4(103)+C5H6O3(1630) 2.330481e+15 -0.900 0.000 + +! Reaction index: Chemkin #1674; RMG #82003 +! PDep reaction: PDepNetwork #970 +! Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1621); +C5H6O3(1630)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.515e+01 1.967e+00 -2.251e-02 -1.199e-02 / + CHEB/ 2.694e+01 1.937e-02 1.315e-02 7.023e-03 / + CHEB/ -2.393e-01 9.194e-03 6.137e-03 3.171e-03 / + CHEB/ -1.614e-02 -3.067e-03 -2.028e-03 -1.027e-03 / + CHEB/ 4.726e-02 -3.205e-03 -2.121e-03 -1.078e-03 / + CHEB/ 2.981e-02 -5.759e-04 -3.941e-04 -2.148e-04 / + +! Reaction index: Chemkin #1675; RMG #82004 +! PDep reaction: PDepNetwork #970 +! Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1665); +C5H6O3(1630)(+M)<=>H_rad(19)+C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.995e+01 1.994e+00 -4.295e-03 -2.390e-03 / + CHEB/ 3.096e+01 -9.317e-04 -6.340e-04 -3.406e-04 / + CHEB/ -3.623e-01 3.341e-03 2.317e-03 1.293e-03 / + CHEB/ 4.523e-02 -9.064e-04 -6.224e-04 -3.407e-04 / + CHEB/ 4.704e-02 -1.363e-03 -9.355e-04 -5.117e-04 / + CHEB/ 2.259e-02 -2.699e-04 -1.838e-04 -9.901e-05 / + +! Reaction index: Chemkin #1676; RMG #82073 +! PDep reaction: PDepNetwork #970 +! Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1620); +C5H6O3(1630)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.361e+01 1.988e+00 -7.981e-03 -4.217e-03 / + CHEB/ 3.120e+01 6.823e-03 4.579e-03 2.394e-03 / + CHEB/ -1.676e+00 1.156e-02 7.730e-03 4.013e-03 / + CHEB/ -4.654e-01 -7.259e-03 -4.780e-03 -2.403e-03 / + CHEB/ -6.406e-02 -3.451e-03 -2.327e-03 -1.229e-03 / + CHEB/ -9.643e-03 2.996e-03 1.916e-03 9.029e-04 / + +! Reaction index: Chemkin #1677; RMG #48436 +! Template reaction: Birad_recombination +! Flux pairs: C5H6O3(8642), C5H6O3(1630); +! Estimated from node Root_N-1R!H->C +C5H6O3(8642)<=>C5H6O3(1630) 2.180000e+16 0.000 0.000 + +! Reaction index: Chemkin #1678; RMG #82169 +! Template reaction: Birad_recombination +! Flux pairs: C5H6O3(8642), C5H6O3(14455); +! Estimated from node Root_N-1R!H->C +C5H6O3(8642)<=>C5H6O3(14455) 2.180000e+16 0.000 0.491 + +! Reaction index: Chemkin #1679; RMG #48469 +! PDep reaction: PDepNetwork #58 +! Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.478e-02 -6.175e-02 -4.054e-02 -2.027e-02 / + CHEB/ 8.142e+00 5.073e-02 3.320e-02 1.648e-02 / + CHEB/ -5.154e-02 1.610e-02 1.025e-02 4.809e-03 / + CHEB/ -2.388e-02 -8.463e-03 -5.320e-03 -2.413e-03 / + CHEB/ -2.280e-02 -5.590e-03 -3.554e-03 -1.665e-03 / + CHEB/ -1.657e-02 -4.373e-05 -1.094e-04 -1.382e-04 / +DUPLICATE + +! Reaction index: Chemkin #1680; RMG #61229 +! PDep reaction: PDepNetwork #57 +! Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.393e+00 -6.439e-01 -9.157e-02 -2.613e-03 / + CHEB/ 2.652e+00 1.581e+00 -3.657e-02 -5.966e-03 / + CHEB/ -3.242e-01 4.565e-01 1.409e-03 9.749e-03 / + CHEB/ -2.255e-01 5.356e-02 5.398e-03 9.994e-03 / + CHEB/ -1.413e-01 -2.318e-02 1.761e-02 7.425e-03 / + CHEB/ -8.986e-02 -2.061e-02 1.893e-02 5.002e-03 / +DUPLICATE + +! Reaction index: Chemkin #1681; RMG #76350 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), C5H6O3(8639); +C5H6O3(1629)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.655e+00 8.298e-01 -7.605e-02 1.616e-04 / + CHEB/ 1.324e+01 1.093e+00 -4.712e-02 -1.417e-02 / + CHEB/ -7.424e-01 4.133e-01 -1.890e-03 -5.530e-03 / + CHEB/ -3.128e-01 9.503e-02 -3.556e-03 -5.204e-04 / + CHEB/ -1.200e-01 6.879e-03 -1.918e-03 4.498e-04 / + CHEB/ -6.122e-02 -8.346e-03 1.370e-03 1.710e-03 / + +! Reaction index: Chemkin #1682; RMG #82027 +! PDep reaction: PDepNetwork #970 +! Flux pairs: C5H6O3(1630), C5H6O3(8639); +C5H6O3(1630)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.237e+01 3.871e+00 -8.244e-02 -3.928e-02 / + CHEB/ 2.364e+01 1.366e-02 1.188e-02 8.390e-03 / + CHEB/ -5.423e-01 1.213e-02 8.859e-03 4.977e-03 / + CHEB/ -8.936e-02 -7.497e-03 -3.805e-03 -1.030e-03 / + CHEB/ -2.735e-02 -5.909e-03 -3.049e-03 -8.641e-04 / + CHEB/ -3.822e-02 3.169e-04 4.173e-04 3.250e-04 / + +! Reaction index: Chemkin #1683; RMG #82167 +! Template reaction: Birad_recombination +! Flux pairs: C5H6O3(8642), C5H6O3(8639); +! Estimated from node Root_N-1R!H->C +C5H6O3(8642)<=>C5H6O3(8639) 2.180000e+16 0.000 0.797 + +! Reaction index: Chemkin #1684; RMG #82279 +! PDep reaction: PDepNetwork #57 +! Flux pairs: hydroperoxyl(17), C5H6O3(14455); C5H5O(1326), C5H6O3(14455); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(14455)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.512e+01 1.999e+00 -3.617e-04 -2.039e-04 / + CHEB/ 2.422e+01 -7.698e-04 -5.366e-04 -3.023e-04 / + CHEB/ -9.271e-01 -5.845e-04 -4.073e-04 -2.294e-04 / + CHEB/ -5.386e-01 -3.985e-04 -2.776e-04 -1.563e-04 / + CHEB/ -3.146e-01 -2.312e-04 -1.610e-04 -9.050e-05 / + CHEB/ -1.795e-01 -1.156e-04 -8.038e-05 -4.511e-05 / + +! Reaction index: Chemkin #1685; RMG #82324 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), C5H6O3(14455); +C5H6O3(1629)(+M)<=>C5H6O3(14455)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.209e+01 3.999e+00 -4.068e-04 -2.292e-04 / + CHEB/ 3.480e+01 -9.029e-04 -6.292e-04 -3.544e-04 / + CHEB/ -1.684e+00 -6.947e-04 -4.840e-04 -2.725e-04 / + CHEB/ -7.220e-01 -4.883e-04 -3.401e-04 -1.914e-04 / + CHEB/ -1.941e-01 -2.993e-04 -2.084e-04 -1.171e-04 / + CHEB/ 2.054e-02 -1.604e-04 -1.116e-04 -6.260e-05 / + +! Reaction index: Chemkin #1686; RMG #82369 +! PDep reaction: PDepNetwork #970 +! Flux pairs: C5H6O3(1630), C5H6O3(14455); +C5H6O3(1630)(+M)<=>C5H6O3(14455)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.672e+01 3.999e+00 -4.425e-04 -2.493e-04 / + CHEB/ 4.074e+01 -9.969e-04 -6.948e-04 -3.913e-04 / + CHEB/ -1.127e+00 -7.673e-04 -5.346e-04 -3.010e-04 / + CHEB/ -5.136e-01 -5.333e-04 -3.715e-04 -2.090e-04 / + CHEB/ -2.476e-01 -3.201e-04 -2.228e-04 -1.252e-04 / + CHEB/ -1.366e-01 -1.689e-04 -1.175e-04 -6.588e-05 / + +! Reaction index: Chemkin #1687; RMG #19563 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), NC3H7(175); C8H12O2(3210), C5H5O2(3323); +C8H12O2(3210)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.919e+01 1.945e-01 -3.468e-02 8.104e-04 / + CHEB/ 2.488e+01 3.620e-01 -6.140e-02 4.776e-04 / + CHEB/ -4.571e-01 2.910e-01 -4.137e-02 -2.071e-03 / + CHEB/ -2.662e-01 2.002e-01 -1.822e-02 -4.155e-03 / + CHEB/ -1.614e-01 1.160e-01 -5.147e-04 -4.425e-03 / + CHEB/ -9.180e-02 5.470e-02 7.900e-03 -2.946e-03 / + +! Reaction index: Chemkin #1688; RMG #20946 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), NC3H7(175); C8H12O2(2847), C5H5O2(3323); +C8H12O2(2847)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.598e+01 -9.572e-01 -2.929e-01 -1.550e-02 / + CHEB/ 2.737e+01 1.037e+00 7.630e-02 -2.937e-02 / + CHEB/ -8.934e-01 2.499e-01 4.489e-02 1.032e-02 / + CHEB/ -6.973e-01 1.171e-01 -1.517e-03 1.927e-02 / + CHEB/ -3.533e-01 7.244e-02 -7.426e-03 3.320e-03 / + CHEB/ -1.053e-01 2.536e-02 -2.100e-03 -1.826e-03 / + +! Reaction index: Chemkin #1689; RMG #21054 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), NC3H7(175); C8H12O2(2871), C5H5O2(3323); +C8H12O2(2871)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.458e+01 -6.970e-01 -2.136e-01 2.161e-02 / + CHEB/ 2.721e+01 1.122e+00 -1.056e-02 -6.363e-02 / + CHEB/ -4.378e-01 4.174e-01 3.825e-02 6.776e-03 / + CHEB/ -5.011e-01 1.747e-01 -1.373e-02 1.684e-02 / + CHEB/ -2.626e-01 7.316e-02 -1.426e-02 9.477e-04 / + CHEB/ -8.182e-02 1.705e-02 3.664e-03 -2.020e-03 / + +! Reaction index: Chemkin #1690; RMG #22682 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), NC3H7(175); C8H12O2(3189), C5H5O2(3323); +C8H12O2(3189)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.464e+01 2.740e-01 -4.836e-02 -2.751e-03 / + CHEB/ 1.429e+01 5.304e-01 -6.378e-02 2.233e-03 / + CHEB/ -3.389e-01 3.872e-01 -4.322e-02 -5.827e-03 / + CHEB/ -4.015e-01 2.408e-01 -7.238e-03 -6.377e-03 / + CHEB/ -2.056e-01 1.129e-01 1.300e-02 -5.092e-03 / + CHEB/ -4.796e-02 3.399e-02 1.710e-02 -1.960e-03 / + +! Reaction index: Chemkin #1691; RMG #22962 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), NC3H7(175); C8H12O2(3601), C5H5O2(3323); +C8H12O2(3601)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.964e+01 2.306e-01 -4.539e-02 -2.616e-03 / + CHEB/ 1.906e+01 4.581e-01 -5.872e-02 3.474e-03 / + CHEB/ -1.732e-01 3.423e-01 -4.445e-02 -4.443e-03 / + CHEB/ -4.553e-01 2.262e-01 -1.338e-02 -5.340e-03 / + CHEB/ -3.011e-01 1.189e-01 6.069e-03 -4.896e-03 / + CHEB/ -8.660e-02 4.659e-02 1.276e-02 -2.631e-03 / + +! Reaction index: Chemkin #1692; RMG #24426 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), NC3H7(175); C8H12O2(3525), C5H5O2(3323); +C8H12O2(3525)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.620e+01 -1.407e+00 -4.355e-01 1.105e-02 / + CHEB/ 2.760e+01 1.653e+00 1.360e-01 -9.383e-02 / + CHEB/ -5.159e-01 3.205e-01 8.340e-02 3.884e-02 / + CHEB/ -3.540e-01 4.058e-02 -3.652e-02 2.897e-02 / + CHEB/ -1.877e-01 3.699e-02 -2.742e-02 -3.317e-03 / + CHEB/ -1.171e-01 2.816e-02 8.237e-03 -3.785e-03 / + +! Reaction index: Chemkin #1693; RMG #25683 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), NC3H7(175); C8H12O2(4192), C5H5O2(3323); +C8H12O2(4192)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.962e+01 -1.808e+00 -4.983e-01 1.279e-02 / + CHEB/ 2.745e+01 1.470e+00 6.948e-02 -7.604e-02 / + CHEB/ -6.361e-01 2.365e-01 6.563e-02 1.566e-02 / + CHEB/ -5.533e-01 -6.404e-03 -5.607e-03 2.596e-02 / + CHEB/ -2.762e-01 4.793e-02 -1.606e-02 2.163e-03 / + CHEB/ -1.091e-01 7.528e-02 5.096e-03 -6.233e-03 / + +! Reaction index: Chemkin #1694; RMG #57224 +! PDep reaction: PDepNetwork #760 +! Flux pairs: C7H12O(3335), C5H5O2(3323); CO(108), NC3H7(175); +CO(108)+C7H12O(3335)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.863e+01 -1.596e+00 -5.124e-02 -9.373e-04 / + CHEB/ 2.949e+01 7.123e-01 -7.878e-02 -4.405e-03 / + CHEB/ 3.380e-01 4.787e-01 -2.575e-02 -8.630e-03 / + CHEB/ -3.143e-01 2.267e-01 1.976e-02 -8.816e-03 / + CHEB/ -1.730e-01 5.365e-02 3.464e-02 -3.850e-03 / + CHEB/ -1.881e-02 -1.715e-02 2.372e-02 1.937e-03 / + +! Reaction index: Chemkin #1695; RMG #62582 +! PDep reaction: PDepNetwork #798 +! Flux pairs: C8H10O(1422), C5H5O2(3323); H2O(27), NC3H7(175); +H2O(27)+C8H10O(1422)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.539e+01 -2.282e+00 -2.676e-01 -1.648e-02 / + CHEB/ 2.856e+01 1.172e+00 1.004e-01 -1.263e-02 / + CHEB/ 2.257e-02 3.240e-01 -8.111e-03 2.918e-02 / + CHEB/ -5.234e-01 1.186e-01 -2.685e-02 -1.903e-03 / + CHEB/ -2.725e-01 6.583e-02 1.077e-02 -1.438e-02 / + CHEB/ -6.006e-02 3.111e-02 2.742e-02 -2.918e-03 / + +! Reaction index: Chemkin #1696; RMG #82174 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C5H5O2(3323), C5H6O3(8642); OH_rad(18), C5H6O3(8642); +! Estimated using template [Od_CO-CdH;YJ] for rate rule [Od_CO-CdH;OJ_pri] +! Euclidian distance = 2.0 +! family: R_Addition_MultipleBond +! Ea raised from 46.9 to 52.4 kJ/mol to match endothermicity of reaction. +OH_rad(18)+C5H5O2(3323)<=>C5H6O3(8642) 3.730000e+05 2.530 12.533 + +! Reaction index: Chemkin #1697; RMG #82446 +! PDep reaction: PDepNetwork #1019 +! Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1347); +C5H5O2(3323)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.678e+01 1.996e+00 -2.613e-03 -1.344e-03 / + CHEB/ 3.491e+01 -7.410e-04 -5.249e-04 -3.028e-04 / + CHEB/ -6.699e-01 4.293e-03 2.834e-03 1.433e-03 / + CHEB/ -1.897e-01 8.242e-04 5.810e-04 3.321e-04 / + CHEB/ -1.125e-01 -1.037e-03 -6.625e-04 -3.108e-04 / + CHEB/ -1.005e-01 1.598e-04 9.878e-05 4.353e-05 / + +! Reaction index: Chemkin #1698; RMG #78710 +! PDep reaction: PDepNetwork #958 +! Flux pairs: C6H8(6849), C6H8(14272); +C6H8(6849)(+M)<=>C6H8(14272)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.155e+00 2.178e+00 -3.528e-01 -5.402e-02 / + CHEB/ -1.312e-01 4.803e-01 1.182e-01 -2.410e-03 / + CHEB/ -7.682e-02 -4.541e-02 3.530e-02 3.165e-02 / + CHEB/ -8.540e-02 4.677e-02 -4.298e-02 1.791e-02 / + CHEB/ -1.431e-01 1.364e-01 -3.739e-02 -6.717e-03 / + CHEB/ -1.199e-01 9.748e-02 2.503e-03 -1.877e-02 / + +! Reaction index: Chemkin #1699; RMG #82618 +! PDep reaction: PDepNetwork #1022 +! Flux pairs: C6H8(14272), cC6H8-13(1049); +C6H8(14272)(+M)<=>cC6H8-13(1049)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.390e+00 5.660e-01 -4.078e-01 -5.899e-02 / + CHEB/ 2.805e+00 1.117e+00 4.612e-02 -1.605e-02 / + CHEB/ -3.911e-01 2.815e-01 3.807e-02 1.524e-02 / + CHEB/ -2.152e-01 9.402e-02 4.524e-03 9.971e-03 / + CHEB/ -1.354e-01 5.968e-02 -6.673e-04 1.088e-03 / + CHEB/ -7.708e-02 3.434e-02 2.043e-03 -1.691e-03 / + +! Reaction index: Chemkin #1700; RMG #82212 +! Template reaction: intra_H_migration +! Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14491); +! Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_2;C_rad_out_2H;Cd_H_out_singleNd] +! Euclidian distance = 1.4142135623730951 +! family: intra_H_migration +C5H6O3(8642)<=>OH_rad(18)+C5H5O2(14491) 2.190000e+05 1.761 38.275 + +! Reaction index: Chemkin #1701; RMG #82476 +! PDep reaction: PDepNetwork #1019 +! Flux pairs: C5H5O2(3323), C5H5O2(14491); +C5H5O2(3323)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.632e+00 5.711e-01 -3.008e-01 -5.898e-02 / + CHEB/ 3.396e+00 1.077e+00 -1.411e-01 -2.574e-02 / + CHEB/ -5.881e-01 4.364e-01 2.752e-02 -1.110e-02 / + CHEB/ -3.093e-01 1.343e-01 3.456e-02 7.107e-03 / + CHEB/ -1.545e-01 5.542e-02 9.758e-03 5.123e-03 / + CHEB/ -7.235e-02 2.808e-02 2.939e-03 -5.354e-04 / + +! Reaction index: Chemkin #1702; RMG #83005 +! PDep reaction: PDepNetwork #1023 +! Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1347); +C5H5O2(14491)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.471e+01 1.989e+00 -7.884e-03 -4.398e-03 / + CHEB/ 4.656e+01 1.699e-03 1.176e-03 6.542e-04 / + CHEB/ -1.036e+00 2.378e-03 1.651e-03 9.236e-04 / + CHEB/ -1.628e-01 4.779e-04 3.300e-04 1.826e-04 / + CHEB/ -2.622e-02 1.096e-04 7.480e-05 4.040e-05 / + CHEB/ -2.879e-02 3.770e-04 2.612e-04 1.455e-04 / + +! Reaction index: Chemkin #1703; RMG #78731 +! PDep reaction: PDepNetwork #958 +! Flux pairs: C6H8(6849), C6H8(1196); +C6H8(6849)(+M)<=>C6H8(1196)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.221e+00 1.159e+00 -2.452e-01 -4.533e-02 / + CHEB/ 1.022e+00 -2.664e-01 -9.498e-03 4.234e-02 / + CHEB/ 5.526e-01 1.179e-01 -1.299e-01 2.717e-02 / + CHEB/ 4.909e-02 3.478e-01 -8.626e-02 -1.664e-02 / + CHEB/ -1.346e-01 2.218e-01 2.007e-02 -3.384e-02 / + CHEB/ -9.984e-02 1.143e-02 5.862e-02 -9.297e-03 / + +! Reaction index: Chemkin #1704; RMG #83068 +! PDep reaction: PDepNetwork #1027 +! Flux pairs: C6H8(1196), cC6H8-13(1049); +C6H8(1196)(+M)<=>cC6H8-13(1049)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.072e+00 -9.940e-02 -2.212e-01 -2.094e-02 / + CHEB/ 8.440e+00 8.041e-01 7.577e-02 6.737e-02 / + CHEB/ 6.369e-02 3.820e-01 -2.033e-02 2.457e-02 / + CHEB/ -4.131e-02 1.159e-01 -4.593e-02 -1.147e-02 / + CHEB/ -7.892e-02 -6.138e-03 -2.816e-02 -1.635e-02 / + CHEB/ -4.726e-02 -1.697e-02 2.148e-04 -6.474e-03 / + +! Reaction index: Chemkin #1705; RMG #82591 +! PDep reaction: PDepNetwork #1022 +! Flux pairs: C6H8(14272), C6H8(1196); +C6H8(14272)(+M)<=>C6H8(1196)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.045e+00 3.376e-01 -3.524e-01 -2.314e-02 / + CHEB/ 4.218e+00 7.575e-01 1.119e-01 4.275e-02 / + CHEB/ 5.334e-01 1.295e-01 1.675e-02 4.102e-02 / + CHEB/ 1.645e-01 1.091e-01 -6.384e-02 5.559e-04 / + CHEB/ -1.079e-01 1.216e-01 -4.677e-02 -2.578e-02 / + CHEB/ -1.645e-01 5.775e-02 7.166e-03 -2.247e-02 / + +! Reaction index: Chemkin #1706; RMG #83397 +! PDep reaction: PDepNetwork #956 +! Flux pairs: C6H8O(1955), C6H8O(6376); O2(16), O2(16); +O2(16)+C6H8O(1955)(+M)<=>O2(16)+C6H8O(6376)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.058e+01 -2.634e-06 -1.838e-06 -1.037e-06 / + CHEB/ 2.968e+01 1.758e-06 1.226e-06 6.923e-07 / + CHEB/ 1.471e-01 -4.746e-08 -3.312e-08 -1.870e-08 / + CHEB/ 4.093e-02 6.096e-09 4.253e-09 2.401e-09 / + CHEB/ 1.599e-02 5.387e-09 3.759e-09 2.122e-09 / + CHEB/ 6.357e-03 1.004e-09 7.004e-10 3.954e-10 / + +! Reaction index: Chemkin #1707; RMG #83398 +! PDep reaction: PDepNetwork #956 +! Flux pairs: C6H8O(1955), C6H8O(8620); O2(16), O2(16); +O2(16)+C6H8O(1955)(+M)<=>O2(16)+C6H8O(8620)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.650e+01 -2.634e-06 -1.838e-06 -1.037e-06 / + CHEB/ 3.256e+01 1.758e-06 1.226e-06 6.923e-07 / + CHEB/ 4.954e-01 -4.748e-08 -3.313e-08 -1.870e-08 / + CHEB/ 8.144e-02 6.097e-09 4.254e-09 2.402e-09 / + CHEB/ 1.740e-02 5.389e-09 3.760e-09 2.123e-09 / + CHEB/ 6.267e-03 1.004e-09 7.008e-10 3.956e-10 / + +! Reaction index: Chemkin #1708; RMG #83399 +! PDep reaction: PDepNetwork #956 +! Flux pairs: C6H8O(1955), C6H8O(8883); O2(16), O2(16); +O2(16)+C6H8O(1955)(+M)<=>O2(16)+C6H8O(8883)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.650e+01 -2.634e-06 -1.838e-06 -1.037e-06 / + CHEB/ 3.256e+01 1.758e-06 1.226e-06 6.923e-07 / + CHEB/ 4.954e-01 -4.748e-08 -3.313e-08 -1.870e-08 / + CHEB/ 8.144e-02 6.097e-09 4.254e-09 2.402e-09 / + CHEB/ 1.740e-02 5.389e-09 3.760e-09 2.123e-09 / + CHEB/ 6.267e-03 1.004e-09 7.008e-10 3.956e-10 / + +! Reaction index: Chemkin #1709; RMG #82201 +! Template reaction: intra_H_migration +! Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14481); +! Estimated using template [R4H_RSR;C_rad_out_2H;XH_out] for rate rule [R4H_SSD;C_rad_out_2H;XH_out] +! Euclidian distance = 2.0 +! family: intra_H_migration +C5H6O3(8642)<=>OH_rad(18)+C5H5O2(14481) 2.891687e+03 2.435 21.873 + +! Reaction index: Chemkin #1710; RMG #83902 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), C5H5O2(3323); +C5H5O2(14481)(+M)<=>C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.430e+00 2.412e+00 -2.266e-01 -6.255e-02 / + CHEB/ 3.047e+00 8.422e-01 -4.306e-02 -1.673e-02 / + CHEB/ -4.379e-01 3.096e-01 6.670e-02 2.876e-03 / + CHEB/ -2.491e-01 9.105e-02 3.903e-02 1.579e-02 / + CHEB/ -1.348e-01 4.854e-02 6.926e-03 7.090e-03 / + CHEB/ -6.803e-02 2.366e-02 4.330e-03 -1.272e-03 / + +! Reaction index: Chemkin #1711; RMG #83885 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), C5H5O2(14491); +C5H5O2(14481)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.574e+00 1.943e+00 -1.520e-01 -5.464e-02 / + CHEB/ -8.570e-01 2.477e-01 -5.259e-02 6.347e-05 / + CHEB/ -4.556e-01 2.154e-01 -1.431e-02 4.800e-03 / + CHEB/ -2.611e-01 1.380e-01 5.691e-03 3.929e-03 / + CHEB/ -1.354e-01 6.179e-02 1.051e-02 1.967e-03 / + CHEB/ -5.548e-02 1.507e-02 7.706e-03 9.951e-04 / + +! Reaction index: Chemkin #1712; RMG #83975 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1347); +C5H5O2(14481)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.680e+01 1.988e+00 -8.146e-03 -4.551e-03 / + CHEB/ 3.421e+01 2.381e-03 1.647e-03 9.136e-04 / + CHEB/ -8.848e-01 2.937e-03 2.038e-03 1.139e-03 / + CHEB/ -2.229e-01 1.012e-03 7.017e-04 3.912e-04 / + CHEB/ -5.789e-02 2.489e-04 1.721e-04 9.544e-05 / + CHEB/ -5.380e-02 3.411e-04 2.368e-04 1.323e-04 / + +! Reaction index: Chemkin #1713; RMG #84067 +! PDep reaction: PDepNetwork #974 +! Flux pairs: C5H6O3(1630), C5H5O3(1619); O2(16), hydroperoxyl(17); +O2(16)+C5H6O3(1630)(+M)<=>hydroperoxyl(17)+C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.651e+00 -2.474e-06 -1.726e-06 -9.745e-07 / + CHEB/ 1.520e+01 -1.091e-07 -7.610e-08 -4.296e-08 / + CHEB/ 7.945e-02 -5.139e-07 -3.586e-07 -2.024e-07 / + CHEB/ 3.437e-02 -2.526e-07 -1.762e-07 -9.949e-08 / + CHEB/ 2.145e-02 -1.564e-07 -1.091e-07 -6.162e-08 / + CHEB/ 9.218e-03 -8.802e-08 -6.142e-08 -3.467e-08 / + +! Reaction index: Chemkin #1714; RMG #84136 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(1786)+PB8(20)<=>C6H8O(1955)+2BF(1) 5.258140e+13 -0.550 0.584 + +! Reaction index: Chemkin #1715; RMG #84137 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C6H7O(1777), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C6H7O(1777)+PB8(20)<=>C6H8O(1955)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1716; RMG #84141 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+PB9(21)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1717; RMG #84142 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C6H7O(1777), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+PB9(21)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1718; RMG #84146 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+PB10(22)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1719; RMG #84147 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C6H7O(1777), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+PB10(22)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1720; RMG #84151 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+C8H13O(1335)<=>C6H8O(1955)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1721; RMG #84152 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1777), C6H8O(1955); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+C8H13O(1335)<=>C6H8O(1955)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1722; RMG #84160 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), H2O2(28); C6H8O(1809), C6H7O(1786); +! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H8O(1809)<=>H2O2(28)+C6H7O(1786) 2.743822e-03 4.451 7.588 + +! Reaction index: Chemkin #1723; RMG #84161 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(28), hydroperoxyl(17); C6H7O(1325), C6H8O(1809); +! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+C6H7O(1325)<=>hydroperoxyl(17)+C6H8O(1809) 1.773899e+00 3.328 1.143 + +! Reaction index: Chemkin #1724; RMG #84197 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H8O(1809); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C6H7O(1786)<=>C3H6(177)+C6H8O(1809) 2.105300e+14 -0.550 0.107 + +! Reaction index: Chemkin #1725; RMG #84198 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C6H7O(1325)<=>C3H6(177)+C6H8O(1809) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1726; RMG #84202 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H8O(1809); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C6H7O(1786)<=>C3H6(177)+C6H8O(1809) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1727; RMG #84203 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C6H7O(1325)<=>C3H6(177)+C6H8O(1809) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1728; RMG #72004 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), C8H11O(13262); +C8H11O(7414)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.321e-01 -1.068e+00 -2.300e-01 2.054e-02 / + CHEB/ 7.722e+00 1.460e+00 -2.859e-01 -7.456e-03 / + CHEB/ -3.068e-01 8.004e-01 -6.221e-02 -3.783e-02 / + CHEB/ -2.843e-01 3.556e-01 2.727e-02 -2.236e-02 / + CHEB/ -1.231e-01 1.558e-01 2.800e-02 -3.130e-03 / + CHEB/ -7.839e-02 7.420e-02 1.456e-02 2.075e-03 / + +! Reaction index: Chemkin #1729; RMG #72110 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), C8H11O(13262); +2BF_radical_0(2)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.628e+01 -2.389e+00 -1.648e+00 -7.301e-02 / + CHEB/ 1.720e+01 3.137e+00 4.206e-01 -1.221e-01 / + CHEB/ -6.942e-01 6.838e-01 2.353e-01 4.959e-03 / + CHEB/ -2.948e-01 4.133e-01 7.384e-02 -5.374e-03 / + CHEB/ -1.428e-01 1.903e-01 3.302e-02 -5.177e-03 / + CHEB/ -1.447e-01 1.347e-02 2.395e-02 3.682e-03 / + +! Reaction index: Chemkin #1730; RMG #72143 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), C8H11O(13262); +2BF_radical_1(4)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.732e+01 -2.413e+00 -1.544e+00 -7.467e-02 / + CHEB/ 1.681e+01 3.226e+00 4.137e-01 -1.143e-01 / + CHEB/ -6.387e-01 6.034e-01 1.980e-01 1.473e-02 / + CHEB/ -2.363e-01 3.926e-01 6.677e-02 -1.840e-04 / + CHEB/ -1.846e-01 2.354e-01 3.543e-02 -5.187e-03 / + CHEB/ -1.846e-01 4.703e-02 2.282e-02 5.260e-04 / + +! Reaction index: Chemkin #1731; RMG #72176 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), C8H11O(13262); +2BF_radical_2(6)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.551e+01 -3.204e+00 -1.219e+00 -2.803e-04 / + CHEB/ 1.645e+01 3.122e+00 1.836e-01 -1.072e-01 / + CHEB/ -7.636e-01 7.498e-01 1.387e-01 6.067e-03 / + CHEB/ -2.808e-01 4.153e-01 3.524e-02 6.867e-03 / + CHEB/ -1.518e-01 2.379e-01 1.783e-02 -1.040e-02 / + CHEB/ -1.546e-01 5.883e-02 2.107e-02 -6.588e-03 / + +! Reaction index: Chemkin #1732; RMG #72209 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), C8H11O(13262); +2BF_radical_3(8)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.132e+01 -3.313e+00 -1.390e+00 -5.292e-02 / + CHEB/ 2.159e+01 3.468e+00 2.476e-01 -1.061e-01 / + CHEB/ -6.938e-01 7.073e-01 2.038e-01 7.549e-03 / + CHEB/ -1.583e-01 3.096e-01 8.060e-02 2.211e-03 / + CHEB/ -8.390e-02 1.721e-01 2.114e-02 -9.731e-04 / + CHEB/ -1.552e-01 5.225e-02 6.155e-03 2.549e-03 / + +! Reaction index: Chemkin #1733; RMG #72242 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), C8H11O(13262); +C8H11O(10)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.457e+00 -1.474e+00 -1.459e+00 -1.097e-01 / + CHEB/ 1.133e+01 2.975e+00 3.795e-01 -1.108e-01 / + CHEB/ -7.277e-01 5.550e-01 2.299e-01 1.849e-02 / + CHEB/ -2.366e-01 3.234e-01 7.577e-02 1.759e-03 / + CHEB/ -7.179e-02 1.779e-01 3.378e-02 -7.137e-03 / + CHEB/ -1.235e-01 2.757e-02 2.460e-02 1.644e-03 / + +! Reaction index: Chemkin #1734; RMG #72275 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), C8H11O(13262); +C8H11O(12)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.569e+00 -1.363e+00 -1.577e+00 -1.316e-01 / + CHEB/ 9.756e+00 2.780e+00 4.642e-01 -1.037e-01 / + CHEB/ -4.098e-01 4.339e-01 1.667e-01 1.197e-02 / + CHEB/ -1.635e-01 3.275e-01 8.124e-02 2.526e-03 / + CHEB/ -1.973e-01 2.024e-01 5.165e-02 -2.598e-03 / + CHEB/ -1.922e-01 4.134e-02 2.685e-02 1.065e-03 / + +! Reaction index: Chemkin #1735; RMG #72308 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), C8H11O(13262); +C8H11O(14)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.404e+00 -2.331e+00 -1.434e+00 -1.441e-02 / + CHEB/ 9.775e+00 2.950e+00 2.529e-01 -1.412e-01 / + CHEB/ -6.452e-01 6.918e-01 1.924e-01 -1.325e-02 / + CHEB/ -2.845e-01 3.931e-01 6.199e-02 -5.142e-03 / + CHEB/ -1.995e-01 2.070e-01 2.814e-02 -6.039e-03 / + CHEB/ -1.777e-01 3.804e-02 2.344e-02 1.701e-03 / + +! Reaction index: Chemkin #1736; RMG #72341 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), C8H11O(13262); +C8H11O(1442)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.641e+01 -3.504e+00 -1.315e+00 5.407e-03 / + CHEB/ 1.721e+01 3.250e+00 2.247e-01 -1.212e-01 / + CHEB/ -5.985e-01 7.755e-01 1.475e-01 4.094e-03 / + CHEB/ -2.564e-01 4.351e-01 3.725e-02 2.990e-03 / + CHEB/ -1.921e-01 2.409e-01 2.078e-02 -7.923e-03 / + CHEB/ -1.890e-01 5.689e-02 2.269e-02 -3.765e-03 / + +! Reaction index: Chemkin #1737; RMG #72374 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), C8H11O(13262); +C8H11O(1433)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.521e+01 -3.695e+00 -1.464e+00 -5.492e-02 / + CHEB/ 1.595e+01 3.355e+00 2.652e-01 -1.085e-01 / + CHEB/ -7.722e-01 8.257e-01 1.724e-01 1.072e-02 / + CHEB/ -2.293e-01 4.690e-01 5.559e-02 6.605e-03 / + CHEB/ -1.288e-01 2.358e-01 2.118e-02 -7.560e-03 / + CHEB/ -1.621e-01 4.130e-02 1.756e-02 -4.199e-03 / + +! Reaction index: Chemkin #1738; RMG #72407 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C3H6(177), C8H11O(13262); C5H5O(1326), C8H11O(13262); +C3H6(177)+C5H5O(1326)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.628e+01 -3.840e+00 -1.443e+00 -8.774e-02 / + CHEB/ 1.497e+01 3.324e+00 4.448e-01 -9.949e-02 / + CHEB/ -5.357e-01 5.510e-01 1.898e-01 6.158e-03 / + CHEB/ -1.061e-01 3.477e-01 7.312e-02 -5.007e-05 / + CHEB/ -6.350e-02 1.947e-01 3.813e-02 -2.435e-03 / + CHEB/ -1.271e-01 2.182e-02 2.027e-02 1.423e-03 / + +! Reaction index: Chemkin #1739; RMG #72440 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), C8H11O(13262); +C8H11O(1346)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.583e+00 -1.834e+00 -1.248e+00 -1.787e-03 / + CHEB/ 4.349e+00 2.989e+00 1.667e-01 -1.541e-01 / + CHEB/ -5.466e-01 6.595e-01 1.803e-01 -1.155e-02 / + CHEB/ -1.967e-01 3.350e-01 6.833e-02 -5.064e-03 / + CHEB/ -1.388e-01 1.704e-01 3.614e-02 -5.153e-03 / + CHEB/ -1.290e-01 3.143e-02 2.685e-02 1.004e-03 / + +! Reaction index: Chemkin #1740; RMG #72473 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), C8H11O(13262); +C8H11O(1730)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.051e+00 -1.557e+00 -1.185e+00 -1.673e-02 / + CHEB/ 3.391e+00 3.047e+00 2.265e-01 -1.396e-01 / + CHEB/ -6.873e-01 6.532e-01 2.021e-01 2.585e-03 / + CHEB/ -1.915e-01 3.225e-01 7.277e-02 2.001e-03 / + CHEB/ -8.958e-02 1.667e-01 3.192e-02 -4.216e-03 / + CHEB/ -1.158e-01 3.354e-02 2.182e-02 -7.830e-04 / + +! Reaction index: Chemkin #1741; RMG #72506 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), C8H11O(13262); +C8H11O(3608)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.307e+00 -1.293e+00 -1.096e+00 2.895e-02 / + CHEB/ 3.591e+00 2.615e+00 9.044e-02 -1.589e-01 / + CHEB/ -4.481e-01 6.867e-01 1.737e-01 -2.087e-02 / + CHEB/ -2.038e-01 3.147e-01 7.018e-02 -4.769e-03 / + CHEB/ -1.350e-01 1.612e-01 3.626e-02 -4.393e-03 / + CHEB/ -1.160e-01 4.045e-02 2.989e-02 1.188e-03 / + +! Reaction index: Chemkin #1742; RMG #72539 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), C8H11O(13262); +C8H11O(3731)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.291e+00 -1.378e+00 -6.890e-01 6.627e-02 / + CHEB/ 2.516e+00 2.557e+00 -2.331e-01 -1.310e-01 / + CHEB/ -5.276e-01 7.844e-01 1.357e-01 -5.792e-02 / + CHEB/ -2.239e-01 2.649e-01 8.023e-02 9.796e-04 / + CHEB/ -7.186e-02 1.301e-01 2.724e-02 3.407e-03 / + CHEB/ -7.044e-02 5.306e-02 1.725e-02 7.871e-05 / + +! Reaction index: Chemkin #1743; RMG #86167 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), C8H11O(8514); +C8H11O(13262)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.535e+00 4.753e-01 -1.134e-01 4.850e-03 / + CHEB/ 6.895e+00 8.160e-01 -1.744e-01 -1.090e-03 / + CHEB/ -4.424e-01 5.288e-01 -7.422e-02 -1.540e-02 / + CHEB/ -2.794e-01 2.714e-01 -3.839e-03 -1.640e-02 / + CHEB/ -1.605e-01 1.246e-01 1.639e-02 -7.700e-03 / + CHEB/ -9.534e-02 6.259e-02 1.131e-02 -5.064e-04 / + +! Reaction index: Chemkin #1744; RMG #86279 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(7420); +C8H11O(13262)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.586e+01 -1.372e+00 -9.975e-01 -1.037e-02 / + CHEB/ 2.212e+01 2.231e+00 3.442e-01 -1.751e-01 / + CHEB/ -3.096e-01 3.658e-01 2.315e-01 3.388e-02 / + CHEB/ -1.642e-01 8.751e-02 6.063e-02 2.805e-02 / + CHEB/ -7.409e-02 1.121e-01 2.233e-02 -1.599e-03 / + CHEB/ -8.386e-02 4.940e-02 1.961e-02 9.264e-04 / + +! Reaction index: Chemkin #1745; RMG #86280 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1374); +C8H11O(13262)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.669e+01 -3.583e+00 -1.518e+00 -1.067e-01 / + CHEB/ 2.461e+01 3.636e+00 4.520e-01 -1.638e-01 / + CHEB/ -1.001e-01 5.034e-01 2.839e-01 2.159e-02 / + CHEB/ -8.957e-02 2.214e-01 1.101e-01 1.899e-02 / + CHEB/ -7.833e-02 1.467e-01 4.070e-02 1.474e-03 / + CHEB/ -1.441e-01 4.112e-04 1.780e-02 6.219e-03 / + +! Reaction index: Chemkin #1746; RMG #86281 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), C2H4(103); C8H11O(13262), C6H7O(1325); +C8H11O(13262)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.610e+01 -3.725e+00 -1.638e+00 -1.136e-01 / + CHEB/ 2.499e+01 3.566e+00 5.362e-01 -1.579e-01 / + CHEB/ -2.434e-01 5.767e-01 2.954e-01 2.840e-02 / + CHEB/ -1.179e-01 2.487e-01 8.690e-02 1.114e-02 / + CHEB/ -7.588e-02 1.416e-01 3.659e-02 -2.528e-03 / + CHEB/ -1.399e-01 1.200e-03 2.202e-02 6.533e-03 / + +! Reaction index: Chemkin #1747; RMG #86282 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1397); +C8H11O(13262)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.551e+01 -4.545e+00 -1.220e+00 -9.693e-03 / + CHEB/ 2.377e+01 3.769e+00 2.495e-01 -1.563e-01 / + CHEB/ -3.958e-01 7.326e-01 1.724e-01 1.037e-02 / + CHEB/ -1.355e-01 2.806e-01 3.871e-02 1.141e-02 / + CHEB/ -8.176e-02 1.927e-01 2.830e-02 -1.412e-02 / + CHEB/ -1.482e-01 3.989e-02 3.238e-02 -6.354e-03 / + +! Reaction index: Chemkin #1748; RMG #86284 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1422); +C8H11O(13262)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.572e+01 -4.475e+00 -1.328e+00 -4.473e-02 / + CHEB/ 2.446e+01 4.034e+00 2.695e-01 -1.800e-01 / + CHEB/ -4.864e-01 7.105e-01 2.628e-01 2.416e-02 / + CHEB/ -2.764e-01 1.559e-01 8.113e-02 2.003e-02 / + CHEB/ -9.446e-02 1.108e-01 1.777e-02 -3.841e-03 / + CHEB/ -1.038e-01 3.226e-02 1.077e-02 -2.388e-04 / + +! Reaction index: Chemkin #1749; RMG #86285 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(1423); +C8H11O(13262)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.405e+01 -4.713e+00 -1.226e+00 1.474e-03 / + CHEB/ 2.382e+01 3.743e+00 2.297e-01 -1.626e-01 / + CHEB/ -3.675e-01 7.601e-01 1.715e-01 8.385e-03 / + CHEB/ -1.257e-01 2.963e-01 3.791e-02 1.249e-02 / + CHEB/ -7.929e-02 2.011e-01 2.536e-02 -1.412e-02 / + CHEB/ -1.481e-01 4.564e-02 3.109e-02 -6.860e-03 / + +! Reaction index: Chemkin #1750; RMG #113870 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C2H5(127), C8H11O(13262); C6H6O(1445), C8H11O(13262); +C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.085e+01 -4.757e+00 -1.371e+00 -7.263e-02 / + CHEB/ 1.224e+01 3.811e+00 3.338e-01 -1.152e-01 / + CHEB/ -3.864e-01 6.695e-01 1.810e-01 1.523e-02 / + CHEB/ -2.017e-01 2.506e-01 6.326e-02 8.635e-03 / + CHEB/ -1.239e-01 1.425e-01 2.553e-02 -2.375e-03 / + CHEB/ -1.225e-01 3.945e-02 1.025e-02 -2.303e-04 / + +! Reaction index: Chemkin #1751; RMG #87344 +! PDep reaction: PDepNetwork #1141 +! Flux pairs: C5H5O2(14491), C5H5O2(3323); CO(108), CO(108); +CO(108)+C5H5O2(14491)(+M)<=>CO(108)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.878e+01 -5.206e-02 -3.250e-02 -1.495e-02 / + CHEB/ 5.662e+01 3.781e-02 2.069e-02 6.752e-03 / + CHEB/ 4.455e-01 -1.626e-02 -8.456e-03 -2.339e-03 / + CHEB/ 8.873e-02 3.430e-03 1.591e-03 2.520e-04 / + CHEB/ 1.764e-02 4.963e-04 3.505e-04 1.991e-04 / + CHEB/ 3.436e-04 8.105e-04 6.241e-04 3.782e-04 / + +! Reaction index: Chemkin #1752; RMG #87862 +! PDep reaction: PDepNetwork #1147 +! Flux pairs: C4H5(3388), C4H5-N(188); +C4H5(3388)(+M)<=>C4H5-N(188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.404e+00 1.461e+00 -2.453e-01 -2.864e-02 / + CHEB/ 1.443e-02 6.233e-01 1.334e-01 -2.552e-02 / + CHEB/ -6.646e-02 4.138e-02 7.385e-02 2.370e-02 / + CHEB/ -4.658e-03 -5.992e-02 1.985e-02 1.272e-02 / + CHEB/ 6.612e-03 -3.831e-02 -3.567e-03 4.872e-03 / + CHEB/ -5.505e-03 1.288e-03 -1.234e-02 2.332e-03 / + +! Reaction index: Chemkin #1753; RMG #87861 +! PDep reaction: PDepNetwork #1147 +! Flux pairs: C4H5(3388), C4H5(3408); +C4H5(3388)(+M)<=>C4H5(3408)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.083e+00 1.472e+00 2.444e-01 6.635e-02 / + CHEB/ 4.593e+00 1.650e+00 -2.523e-02 -1.596e-01 / + CHEB/ -4.176e-01 -3.657e-01 -3.609e-02 1.230e-01 / + CHEB/ -1.539e-01 -8.922e-02 4.986e-02 1.792e-02 / + CHEB/ -4.607e-02 1.429e-02 -1.145e-02 -1.297e-02 / + CHEB/ -3.416e-02 2.556e-02 -1.163e-02 -1.173e-03 / + +! Reaction index: Chemkin #1754; RMG #87858 +! PDep reaction: PDepNetwork #1147 +! Flux pairs: C4H5(3388), c-C4H5(852); +C4H5(3388)(+M)<=>c-C4H5(852)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.110e+00 1.782e-01 -3.422e-01 -3.439e-02 / + CHEB/ 1.884e+00 1.226e+00 7.640e-02 -1.624e-02 / + CHEB/ -2.989e-01 3.397e-01 7.505e-02 4.390e-03 / + CHEB/ -2.445e-01 2.945e-02 3.644e-02 4.785e-03 / + CHEB/ -1.134e-01 -2.381e-02 5.303e-03 3.538e-03 / + CHEB/ -3.025e-02 -1.093e-02 -5.267e-03 1.304e-03 / + +! Reaction index: Chemkin #1755; RMG #87986 +! PDep reaction: PDepNetwork #1148 +! Flux pairs: C6H6O(2697), C6H6O(1445); +C6H6O(2697)(+M)<=>C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.477e+00 2.652e+00 -6.127e-02 4.264e-03 / + CHEB/ -2.196e+00 8.952e-01 -2.537e-02 -8.564e-03 / + CHEB/ -1.121e+00 3.158e-01 3.884e-02 -4.581e-03 / + CHEB/ -4.625e-01 2.751e-02 2.131e-02 3.508e-03 / + CHEB/ -1.341e-01 -2.979e-02 -1.235e-03 1.916e-03 / + CHEB/ -1.387e-02 -1.663e-02 -4.380e-03 -7.110e-04 / + +! Reaction index: Chemkin #1756; RMG #17368 +! PDep reaction: PDepNetwork #200 +! Flux pairs: C6H6O(1445), C6H6O(2697); O2(16), O2(16); +O2(16)+C6H6O(1445)(+M)<=>O2(16)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.107e+01 -3.519e-06 -2.456e-06 -1.386e-06 / + CHEB/ 3.805e+01 2.172e-06 1.516e-06 8.556e-07 / + CHEB/ 1.031e-01 3.998e-08 2.790e-08 1.575e-08 / + CHEB/ -7.288e-04 -4.762e-09 -3.323e-09 -1.876e-09 / + CHEB/ -1.140e-02 7.715e-09 5.383e-09 3.039e-09 / + CHEB/ -4.603e-03 1.713e-09 1.195e-09 6.748e-10 / + +! Reaction index: Chemkin #1757; RMG #43419 +! PDep reaction: PDepNetwork #313 +! Flux pairs: C6H6O(1445), C6H6O(2697); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C6H6O(1445)(+M)<=>hydroperoxyl(17)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.446e+01 -2.095e-05 -1.462e-05 -8.252e-06 / + CHEB/ 2.682e+01 -2.842e-05 -1.983e-05 -1.119e-05 / + CHEB/ 2.971e-01 -1.533e-05 -1.069e-05 -6.037e-06 / + CHEB/ 3.940e-02 -8.015e-06 -5.592e-06 -3.157e-06 / + CHEB/ -1.551e-02 -3.356e-06 -2.342e-06 -1.322e-06 / + CHEB/ -2.041e-02 -1.113e-06 -7.767e-07 -4.383e-07 / + +! Reaction index: Chemkin #1758; RMG #43704 +! PDep reaction: PDepNetwork #427 +! Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(2697); +C6H7O(1777)(+M)<=>H_rad(19)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.292e+01 8.056e-01 -4.589e-01 -4.797e-02 / + CHEB/ 2.642e+01 6.949e-01 2.085e-01 -2.676e-02 / + CHEB/ -9.805e-01 2.009e-01 4.426e-02 -1.507e-02 / + CHEB/ -4.792e-01 5.045e-02 3.735e-02 1.228e-02 / + CHEB/ -2.229e-01 -2.329e-03 1.792e-02 1.054e-02 / + CHEB/ -1.051e-01 -1.716e-02 -2.967e-03 4.423e-03 / + +! Reaction index: Chemkin #1759; RMG #63161 +! PDep reaction: PDepNetwork #99 +! Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(2697); +C6H7O(1786)(+M)<=>H_rad(19)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.705e+01 1.911e+00 -4.839e-02 -1.660e-02 / + CHEB/ 3.666e+01 -1.251e-01 -6.732e-02 -2.232e-02 / + CHEB/ 7.371e-02 -2.705e-02 -1.484e-02 -4.705e-03 / + CHEB/ -6.015e-02 2.916e-02 1.302e-02 2.549e-03 / + CHEB/ -1.476e-02 2.672e-02 1.057e-02 4.872e-04 / + CHEB/ -1.516e-02 5.640e-03 1.263e-03 -1.150e-03 / + +! Reaction index: Chemkin #1760; RMG #65812 +! PDep reaction: PDepNetwork #668 +! Flux pairs: C6H6O(1445), C6H6O(2697); CH3O2(122), CH3O2(122); +CH3O2(122)+C6H6O(1445)(+M)<=>CH3O2(122)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.498e+01 -1.526e-05 -1.065e-05 -6.010e-06 / + CHEB/ 2.714e+01 -2.071e-05 -1.445e-05 -8.156e-06 / + CHEB/ 3.032e-01 -1.126e-05 -7.853e-06 -4.433e-06 / + CHEB/ 4.162e-02 -5.868e-06 -4.094e-06 -2.311e-06 / + CHEB/ -1.392e-02 -2.445e-06 -1.706e-06 -9.628e-07 / + CHEB/ -1.873e-02 -8.187e-07 -5.712e-07 -3.224e-07 / + +! Reaction index: Chemkin #1761; RMG #88372 +! PDep reaction: PDepNetwork #66 +! Flux pairs: C5H5O(1326), C5H5O3(1619); hydroperoxyl(17), H_rad(19); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.009e+01 -2.228e-01 -1.231e-01 -4.171e-02 / + CHEB/ 1.280e+01 2.296e-01 1.211e-01 3.562e-02 / + CHEB/ 4.900e-01 8.040e-03 9.886e-03 8.181e-03 / + CHEB/ 1.462e-01 -1.255e-02 -6.366e-03 -1.419e-03 / + CHEB/ 5.646e-02 -5.074e-03 -3.253e-03 -1.469e-03 / + CHEB/ 2.265e-02 -9.394e-04 -8.103e-04 -5.562e-04 / + +! Reaction index: Chemkin #1762; RMG #41581 +! PDep reaction: PDepNetwork #218 +! Flux pairs: C8H13O2(2841), C4H5O2(7484); C8H13O2(2841), C4H8-1(270); +C8H13O2(2841)(+M)<=>C4H5O2(7484)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.293e+00 -1.029e+00 -2.325e-01 3.021e-02 / + CHEB/ 1.249e+01 1.241e+00 -1.378e-01 -4.103e-02 / + CHEB/ -5.502e-02 6.500e-01 7.633e-03 -3.434e-02 / + CHEB/ -1.574e-01 2.805e-01 3.708e-02 -8.617e-03 / + CHEB/ -1.986e-01 8.085e-02 2.934e-02 4.425e-03 / + CHEB/ -1.071e-01 9.432e-03 1.131e-02 6.092e-03 / + +! Reaction index: Chemkin #1763; RMG #88445 +! PDep reaction: PDepNetwork #1149 +! Flux pairs: C4H5O2(7484), CO(108); C4H5O2(7484), C3H5O(6833); +C4H5O2(7484)(+M)<=>CO(108)+C3H5O(6833)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.853e+00 1.909e+00 -4.776e-02 -1.509e-02 / + CHEB/ 1.044e+00 1.017e-01 5.291e-02 1.562e-02 / + CHEB/ -2.030e-01 -6.590e-03 -3.429e-03 -6.434e-04 / + CHEB/ -9.292e-02 -3.180e-03 -1.553e-03 -2.170e-04 / + CHEB/ -5.522e-02 -2.377e-03 -8.278e-04 3.382e-05 / + CHEB/ -1.104e-02 -1.263e-03 -5.386e-04 -1.611e-04 / + +! Reaction index: Chemkin #1764; RMG #4297 +! Library reaction: JetSurF2.0 +! Flux pairs: C3H6(177), CH2CHCHO(84); O(26), H_rad(19); O(26), H_rad(19); +O(26)+C3H6(177)<=>H_rad(19)+H_rad(19)+CH2CHCHO(84) 4.000000e+07 1.650 0.327 + +! Reaction index: Chemkin #1765; RMG #4301 +! Library reaction: JetSurF2.0 +! Flux pairs: CH2CHCHO(84), CH2CO(107); O(26), CH2O(86); +O(26)+CH2CHCHO(84)<=>CH2O(86)+CH2CO(107) 1.900000e+07 1.800 0.220 + +! Reaction index: Chemkin #1766; RMG #88524 +! Template reaction: Disproportionation +! Flux pairs: C3H5O(6833), CH2CHCHO(84); O2(16), hydroperoxyl(17); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C3H5O(6833)<=>hydroperoxyl(17)+CH2CHCHO(84) 1.144180e+13 0.000 1.052 + +! Reaction index: Chemkin #1767; RMG #88541 +! PDep reaction: PDepNetwork #1151 +! Flux pairs: C3H5O(6833), H_rad(19); C3H5O(6833), CH2CHCHO(84); +C3H5O(6833)(+M)<=>H_rad(19)+CH2CHCHO(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.905e+00 5.626e-01 -1.126e-01 9.861e-03 / + CHEB/ 1.354e+01 7.275e-01 -7.167e-02 -1.888e-02 / + CHEB/ -2.239e-01 2.948e-01 1.898e-02 -1.527e-02 / + CHEB/ -1.009e-01 6.516e-02 2.677e-02 -1.868e-03 / + CHEB/ -1.821e-02 -1.007e-02 1.116e-02 2.677e-03 / + CHEB/ 1.044e-02 -1.827e-02 8.594e-04 1.672e-03 / + +! Reaction index: Chemkin #1768; RMG #88570 +! PDep reaction: PDepNetwork #1154 +! Flux pairs: CH2CHCHO(84), CO(108); CH2CHCHO(84), C2H4(103); +CH2CHCHO(84)(+M)<=>CO(108)+C2H4(103)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.716e+01 7.550e-01 -2.033e-01 2.948e-02 / + CHEB/ 2.239e+01 6.803e-01 -2.755e-02 -4.774e-02 / + CHEB/ -4.919e-01 2.177e-01 4.994e-02 -1.937e-02 / + CHEB/ -2.482e-01 3.195e-02 3.070e-02 3.183e-03 / + CHEB/ -1.006e-01 -1.770e-02 7.250e-03 6.175e-03 / + CHEB/ -3.170e-02 -1.886e-02 -2.347e-03 2.902e-03 / + +! Reaction index: Chemkin #1769; RMG #85139 +! PDep reaction: PDepNetwork #191 +! Flux pairs: C6H6O(1445), C6H6O(15289); +C6H6O(1445)(+M)<=>C6H6O(15289)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.164e+01 -4.281e-01 -2.844e-01 -4.619e-02 / + CHEB/ 1.928e+01 9.691e-01 3.904e-02 6.498e-03 / + CHEB/ -2.614e-01 1.791e-01 -4.853e-02 1.837e-02 / + CHEB/ -1.653e-01 1.606e-01 -3.184e-02 -8.948e-04 / + CHEB/ -8.647e-02 1.040e-01 6.374e-03 -4.549e-03 / + CHEB/ -4.269e-02 3.071e-02 1.240e-02 -2.642e-03 / + +! Reaction index: Chemkin #1770; RMG #88669 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), CH2CHCHO(84); C3H5O(6833), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C3H5O(6833)+2BF_radical_2(6)<=>CH2CHCHO(84)+2BF(1) 2.855610e+13 -0.375 0.169 + +! Reaction index: Chemkin #1771; RMG #88673 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C3H5O(6833), CH2CHCHO(84); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C3H5O(6833)+2BF_radical_1(4)<=>CH2CHCHO(84)+2BF(1) 2.855610e+13 -0.375 0.232 + +! Reaction index: Chemkin #1772; RMG #88677 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C3H5O(6833), CH2CHCHO(84); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C3H5O(6833)+2BF_radical_3(8)<=>CH2CHCHO(84)+2BF(1) 2.855610e+13 -0.375 1.551 + +! Reaction index: Chemkin #1773; RMG #88681 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C3H5O(6833), CH2CHCHO(84); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C3H5O(6833)+2BF_radical_0(2)<=>CH2CHCHO(84)+2BF(1) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1774; RMG #88685 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C3H5O(6833), CH2CHCHO(84); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C3H5O(6833)+C8H11O(10)<=>CH2CHCHO(84)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1775; RMG #88689 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C3H5O(6833), CH2CHCHO(84); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C3H5O(6833)+C8H11O(12)<=>CH2CHCHO(84)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1776; RMG #88693 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C3H5O(6833), CH2CHCHO(84); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C3H5O(6833)+C8H11O(14)<=>CH2CHCHO(84)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1777; RMG #84800 +! PDep reaction: PDepNetwork #191 +! Flux pairs: C6H6O(1445), C6H6O(15175); +C6H6O(1445)(+M)<=>C6H6O(15175)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.315e+01 5.116e-01 -1.160e-01 -4.032e-02 / + CHEB/ 1.990e+01 6.513e-01 -1.628e-01 3.784e-02 / + CHEB/ -2.867e-02 2.874e-01 -1.551e-01 -6.075e-03 / + CHEB/ -2.114e-01 3.134e-01 -2.689e-02 -2.976e-02 / + CHEB/ -1.699e-01 1.442e-01 4.654e-02 -8.554e-03 / + CHEB/ -8.241e-02 4.205e-03 3.269e-02 6.176e-03 / + +! Reaction index: Chemkin #1778; RMG #88806 +! PDep reaction: PDepNetwork #1166 +! Flux pairs: C6H6O(15175), C6H6O(15289); +C6H6O(15175)(+M)<=>C6H6O(15289)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.811e+00 2.053e+00 -5.239e-02 -7.588e-03 / + CHEB/ -4.871e-01 1.774e-01 -4.261e-02 1.406e-02 / + CHEB/ -2.004e-01 1.278e-01 -4.206e-02 3.835e-03 / + CHEB/ -1.209e-01 8.916e-02 -2.558e-02 2.099e-05 / + CHEB/ -7.146e-02 5.274e-02 -1.138e-02 -2.460e-03 / + CHEB/ -3.724e-02 2.581e-02 -2.324e-03 -3.112e-03 / + +! Reaction index: Chemkin #1779; RMG #25123 +! PDep reaction: PDepNetwork #231 +! Flux pairs: C2H4(103), C[C]CC(4509); C2H4(103), C[C]CC(4509); +C2H4(103)+C2H4(103)(+M)<=>C[C]CC(4509)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.742e+01 4.607e-01 -2.414e-01 -5.791e-02 / + CHEB/ 2.098e+01 1.141e+00 2.001e-02 4.543e-03 / + CHEB/ 1.876e-01 4.209e-01 1.154e-01 3.836e-04 / + CHEB/ -1.705e-01 -2.040e-02 5.419e-02 1.019e-02 / + CHEB/ -8.980e-02 -8.455e-02 -1.285e-03 9.385e-03 / + CHEB/ -1.554e-02 -2.568e-02 -7.893e-03 2.288e-03 / + +! Reaction index: Chemkin #1780; RMG #88930 +! PDep reaction: PDepNetwork #1167 +! Flux pairs: C[C]CC(4509), C4H8-1(270); +C[C]CC(4509)(+M)<=>C4H8-1(270)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.528e+00 2.217e+00 -2.260e-02 -2.262e-03 / + CHEB/ -9.241e-01 3.955e-01 -3.517e-02 -3.926e-03 / + CHEB/ -5.298e-01 2.905e-01 -1.609e-02 -4.341e-03 / + CHEB/ -3.414e-01 1.680e-01 1.608e-03 -3.630e-03 / + CHEB/ -1.972e-01 6.993e-02 9.768e-03 -1.656e-03 / + CHEB/ -9.622e-02 1.369e-02 8.572e-03 3.578e-04 / + +! Reaction index: Chemkin #1781; RMG #83508 +! PDep reaction: PDepNetwork #191 +! Flux pairs: C6H6O(1445), C6H6O(14760); +C6H6O(1445)(+M)<=>C6H6O(14760)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.356e+01 1.257e+00 -2.193e-01 -3.861e-02 / + CHEB/ 1.952e+01 6.468e-01 9.898e-02 -6.410e-03 / + CHEB/ -1.559e-01 4.158e-02 -2.876e-03 3.378e-02 / + CHEB/ -2.424e-01 1.240e-01 -4.070e-02 1.904e-02 / + CHEB/ -1.728e-01 1.258e-01 -1.907e-02 2.562e-03 / + CHEB/ -8.535e-02 5.578e-02 -3.665e-04 -6.324e-03 / + +! Reaction index: Chemkin #1782; RMG #89057 +! PDep reaction: PDepNetwork #1168 +! Flux pairs: C6H6O(14760), C6H6O(15289); +C6H6O(14760)(+M)<=>C6H6O(15289)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.075e+00 1.342e+00 -2.310e-01 -2.618e-02 / + CHEB/ 1.349e+00 8.782e-01 2.425e-02 -1.520e-02 / + CHEB/ -3.316e-01 2.556e-01 3.005e-03 6.781e-03 / + CHEB/ -2.186e-01 1.350e-01 -1.887e-03 2.482e-03 / + CHEB/ -1.322e-01 6.483e-02 4.382e-03 4.960e-04 / + CHEB/ -5.852e-02 1.921e-02 3.997e-03 -6.710e-05 / + +! Reaction index: Chemkin #1783; RMG #88804 +! PDep reaction: PDepNetwork #1166 +! Flux pairs: C6H6O(15175), C6H6O(14760); +C6H6O(15175)(+M)<=>C6H6O(14760)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.934e+00 2.771e+00 -1.807e-01 -2.070e-02 / + CHEB/ 8.430e-01 -2.479e-02 6.493e-02 3.871e-03 / + CHEB/ 2.343e-01 -1.517e-01 -5.654e-02 2.950e-02 / + CHEB/ -3.022e-02 1.294e-01 -9.171e-02 7.406e-03 / + CHEB/ -1.592e-01 1.951e-01 -3.417e-02 -1.773e-02 / + CHEB/ -1.210e-01 9.522e-02 2.651e-02 -2.233e-02 / + +! Reaction index: Chemkin #1784; RMG #82733 +! PDep reaction: PDepNetwork #1019 +! Flux pairs: C5H5O2(3323), C5H5O2(14579); +C5H5O2(3323)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.305e+00 4.791e-01 -3.571e-01 -8.178e-02 / + CHEB/ 3.941e+00 1.102e+00 -1.215e-01 -1.372e-02 / + CHEB/ -4.149e-01 4.312e-01 2.891e-02 -8.977e-03 / + CHEB/ -2.934e-01 1.121e-01 2.590e-02 5.332e-03 / + CHEB/ -1.687e-01 3.863e-02 3.407e-03 3.774e-03 / + CHEB/ -8.345e-02 1.895e-02 6.614e-06 -1.068e-03 / + +! Reaction index: Chemkin #1785; RMG #89555 +! PDep reaction: PDepNetwork #1170 +! Flux pairs: C5H5O2(14579), C5H5O2(14491); +C5H5O2(14579)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.764e-01 8.937e-01 -1.537e-01 4.648e-03 / + CHEB/ 9.750e+00 6.558e-01 3.550e-03 -2.119e-02 / + CHEB/ -8.792e-01 2.641e-01 -5.368e-04 6.672e-04 / + CHEB/ -2.966e-01 8.503e-02 9.842e-04 -1.070e-03 / + CHEB/ -7.992e-02 2.488e-02 -1.547e-03 -6.323e-04 / + CHEB/ -1.400e-02 5.633e-03 -2.674e-04 -8.226e-04 / + +! Reaction index: Chemkin #1786; RMG #84013 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), C5H5O2(14579); +C5H5O2(14481)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.613e+00 1.304e+00 -3.029e-01 -6.958e-02 / + CHEB/ 3.723e-01 7.692e-01 1.873e-02 -4.651e-03 / + CHEB/ -3.701e-01 2.118e-01 7.735e-03 1.433e-02 / + CHEB/ -2.810e-01 8.331e-02 1.311e-03 6.793e-03 / + CHEB/ -1.573e-01 3.075e-02 1.495e-03 2.018e-03 / + CHEB/ -6.599e-02 3.015e-03 2.475e-03 8.718e-05 / + +! Reaction index: Chemkin #1787; RMG #89602 +! PDep reaction: PDepNetwork #1170 +! Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1347); +C5H5O2(14579)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.404e+01 1.988e+00 -8.575e-03 -4.785e-03 / + CHEB/ 4.593e+01 3.924e-04 2.707e-04 1.494e-04 / + CHEB/ -9.699e-01 1.059e-03 7.353e-04 4.116e-04 / + CHEB/ -3.020e-01 -3.827e-04 -2.668e-04 -1.503e-04 / + CHEB/ -9.364e-02 -5.552e-04 -3.865e-04 -2.171e-04 / + CHEB/ -7.344e-02 -3.683e-05 -2.586e-05 -1.478e-05 / + +! Reaction index: Chemkin #1788; RMG #89773 +! PDep reaction: PDepNetwork #1172 +! Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); +O2(16)+C5H5O2(14579)(+M)<=>C5H5O4(16142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.347e+01 -4.833e-05 -3.372e-05 -1.903e-05 / + CHEB/ 1.993e+01 2.543e-05 1.774e-05 1.002e-05 / + CHEB/ -1.726e+00 2.630e-06 1.835e-06 1.036e-06 / + CHEB/ -6.075e-01 1.293e-05 9.021e-06 5.092e-06 / + CHEB/ -2.417e-01 8.645e-06 6.032e-06 3.405e-06 / + CHEB/ -9.290e-02 1.425e-06 9.940e-07 5.611e-07 / +DUPLICATE + +! Reaction index: Chemkin #1789; RMG #89872 +! PDep reaction: PDepNetwork #1171 +! Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); +O2(16)+C5H5O2(14579)(+M)<=>C5H5O4(16142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.187e+01 7.474e-01 -1.641e-01 1.388e-04 / + CHEB/ -7.892e-01 8.311e-01 -7.449e-02 -4.931e-02 / + CHEB/ -2.721e-01 2.032e-01 5.174e-02 -2.220e-02 / + CHEB/ -5.666e-02 -1.992e-03 3.691e-02 5.044e-03 / + CHEB/ -2.323e-02 -5.863e-03 1.134e-02 6.437e-03 / + CHEB/ -2.696e-02 1.015e-02 5.696e-03 2.149e-03 / +DUPLICATE + +! Reaction index: Chemkin #1790; RMG #20435 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), C8H12O2(3499); +C8H12O2(2847)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.439e+00 -9.629e-02 -2.691e-01 -4.987e-02 / + CHEB/ 1.383e+01 8.659e-01 2.319e-02 2.206e-02 / + CHEB/ -4.298e-01 4.024e-01 -5.193e-02 1.663e-02 / + CHEB/ -3.844e-01 2.794e-01 -1.060e-02 -1.125e-03 / + CHEB/ -2.791e-01 1.410e-01 1.293e-02 -2.527e-03 / + CHEB/ -1.754e-01 3.740e-02 1.284e-02 -1.807e-03 / + +! Reaction index: Chemkin #1791; RMG #20530 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), C8H12O2(3499); +C8H12O2(2871)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.301e+00 4.893e-01 -2.549e-02 -8.846e-03 / + CHEB/ 1.291e+01 5.963e-01 -8.680e-02 2.679e-02 / + CHEB/ -3.947e-01 5.035e-01 -6.191e-02 -1.343e-02 / + CHEB/ -3.975e-01 3.476e-01 -3.136e-04 -1.188e-02 / + CHEB/ -2.533e-01 1.747e-01 1.705e-02 -7.315e-03 / + CHEB/ -1.326e-01 7.169e-02 1.829e-02 -6.013e-03 / + +! Reaction index: Chemkin #1792; RMG #20751 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), C8H12O2(3499); +C8H12O2(3210)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.223e+01 1.700e-01 -5.152e-02 2.799e-03 / + CHEB/ 1.304e+01 3.909e-01 -1.077e-01 7.504e-03 / + CHEB/ 2.361e-02 3.731e-01 -7.442e-02 -2.791e-03 / + CHEB/ -1.532e-01 2.333e-01 -1.744e-02 -8.086e-03 / + CHEB/ -1.280e-01 9.706e-02 5.696e-03 -3.832e-03 / + CHEB/ -7.069e-02 3.306e-02 4.602e-03 -2.188e-03 / + +! Reaction index: Chemkin #1793; RMG #22496 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), C8H12O2(3499); +C8H12O2(3189)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.709e+00 2.158e+00 -5.082e-02 2.205e-03 / + CHEB/ -4.705e-01 3.601e-01 -9.667e-02 6.634e-03 / + CHEB/ -2.693e-01 3.429e-01 -7.301e-02 -2.460e-03 / + CHEB/ -2.109e-01 2.281e-01 -1.977e-02 -7.858e-03 / + CHEB/ -1.326e-01 9.486e-02 6.994e-03 -5.254e-03 / + CHEB/ -6.810e-02 2.668e-02 7.147e-03 -2.305e-03 / + +! Reaction index: Chemkin #1794; RMG #22915 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), C8H12O2(3499); +C8H12O2(3601)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.927e+00 1.926e+00 -8.074e-02 -1.293e-03 / + CHEB/ 1.820e+00 4.683e-01 -9.672e-03 8.642e-03 / + CHEB/ -4.755e-01 1.603e-01 -6.851e-02 2.002e-03 / + CHEB/ -1.627e-01 1.754e-01 -4.010e-02 -1.978e-03 / + CHEB/ -1.593e-01 1.274e-01 -1.220e-02 -3.805e-03 / + CHEB/ -1.037e-01 6.328e-02 2.889e-03 -3.374e-03 / + +! Reaction index: Chemkin #1795; RMG #24259 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), C8H12O2(3499); +C8H12O2(3525)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.106e+00 -9.635e-01 -1.248e-01 -4.765e-03 / + CHEB/ 1.480e+01 1.387e+00 -1.970e-01 1.924e-03 / + CHEB/ -2.642e-01 7.939e-01 -2.692e-02 -3.801e-02 / + CHEB/ -2.869e-01 3.313e-01 5.200e-02 -8.767e-03 / + CHEB/ -1.700e-01 1.155e-01 2.670e-02 8.258e-03 / + CHEB/ -1.349e-01 5.498e-02 5.438e-03 1.010e-03 / + +! Reaction index: Chemkin #1796; RMG #25518 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), C8H12O2(3499); +C8H12O2(4192)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.389e+00 -2.203e+00 -2.276e-01 9.201e-03 / + CHEB/ 1.489e+01 2.229e+00 -2.652e-01 -2.543e-03 / + CHEB/ -8.365e-01 7.774e-01 -2.257e-03 -2.995e-02 / + CHEB/ -5.481e-01 1.166e-01 2.595e-02 2.371e-04 / + CHEB/ -1.582e-01 3.068e-02 -1.169e-02 2.819e-03 / + CHEB/ -4.565e-02 5.442e-02 -1.140e-02 -2.053e-03 / + +! Reaction index: Chemkin #1797; RMG #90797 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), CO(108); C8H12O2(3499), C7H12O(3335); +C8H12O2(3499)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.810e+01 -1.378e+00 -1.301e-01 -2.687e-04 / + CHEB/ 2.686e+01 1.093e+00 -1.409e-01 5.387e-04 / + CHEB/ -1.341e-02 5.846e-01 -3.425e-02 -2.256e-02 / + CHEB/ -3.608e-01 2.124e-01 4.099e-02 -1.507e-02 / + CHEB/ -1.774e-01 4.221e-02 3.707e-02 2.427e-03 / + CHEB/ -4.261e-02 1.477e-02 6.878e-03 9.691e-03 / + +! Reaction index: Chemkin #1798; RMG #62416 +! PDep reaction: PDepNetwork #798 +! Flux pairs: H2O(27), C8H12O2(3499); C8H10O(1422), C8H12O2(3499); +H2O(27)+C8H10O(1422)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.205e+01 -7.576e-01 -3.696e-01 -9.221e-03 / + CHEB/ 2.099e+01 1.592e+00 5.750e-04 -3.441e-02 / + CHEB/ -3.045e-01 4.100e-01 4.565e-03 -9.390e-03 / + CHEB/ -2.900e-01 5.851e-02 2.872e-02 1.946e-03 / + CHEB/ -1.305e-01 -1.511e-02 2.513e-02 -2.875e-03 / + CHEB/ -5.382e-02 -3.532e-03 1.692e-02 -3.153e-03 / + +! Reaction index: Chemkin #1799; RMG #90791 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), C8H12O2(3461); +C8H12O2(3499)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.689e+01 1.216e+00 -3.604e-01 -3.472e-02 / + CHEB/ 1.753e+01 1.369e+00 9.489e-02 9.947e-03 / + CHEB/ -4.966e-01 1.576e-01 -1.211e-02 3.403e-02 / + CHEB/ -3.595e-01 6.837e-02 -3.502e-02 9.024e-03 / + CHEB/ -2.022e-01 5.574e-02 4.306e-03 -7.083e-03 / + CHEB/ -1.258e-01 1.659e-03 1.637e-02 -5.446e-03 / + +! Reaction index: Chemkin #1800; RMG #90794 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), C8H12O2(3585); +C8H12O2(3499)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.957e+01 8.141e-01 -3.704e-01 2.605e-03 / + CHEB/ 2.039e+01 1.820e+00 -3.328e-03 -4.731e-02 / + CHEB/ -4.391e-01 4.106e-01 -1.631e-03 -6.170e-04 / + CHEB/ -3.911e-01 8.370e-02 7.126e-03 1.383e-03 / + CHEB/ -1.635e-01 1.240e-02 1.914e-02 -2.054e-03 / + CHEB/ -5.790e-02 2.171e-03 1.702e-02 -4.107e-03 / + +! Reaction index: Chemkin #1801; RMG #90795 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), 2BF_radical_3(8); +C8H12O2(3499)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.257e+01 3.416e-01 -1.350e-01 -1.219e-02 / + CHEB/ 2.432e+01 7.773e-01 -7.822e-02 1.864e-02 / + CHEB/ -4.413e-01 3.723e-01 -4.248e-02 -2.301e-02 / + CHEB/ -2.228e-01 1.380e-01 3.569e-02 -2.081e-02 / + CHEB/ -8.938e-02 9.723e-03 4.422e-02 -7.319e-03 / + CHEB/ -4.029e-02 -1.450e-02 2.022e-02 4.006e-03 / + +! Reaction index: Chemkin #1802; RMG #90796 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(14); +C8H12O2(3499)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.858e+01 1.651e+00 -1.634e-01 -4.347e-02 / + CHEB/ 3.392e+01 -2.261e-01 -7.726e-02 3.903e-03 / + CHEB/ -9.432e-01 8.676e-02 2.552e-02 -1.359e-03 / + CHEB/ -3.554e-01 1.816e-01 5.517e-02 -5.177e-03 / + CHEB/ -2.390e-01 6.720e-02 2.256e-02 -8.756e-04 / + CHEB/ -1.117e-01 -1.873e-02 4.203e-03 6.846e-03 / + +! Reaction index: Chemkin #1803; RMG #90798 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), NC3H7(175); C8H12O2(3499), C5H5O2(3323); +C8H12O2(3499)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.971e+01 -1.244e+00 -1.387e-01 3.381e-03 / + CHEB/ 2.808e+01 1.185e+00 -1.488e-01 -7.358e-03 / + CHEB/ -3.293e-01 5.804e-01 -1.541e-02 -2.458e-02 / + CHEB/ -4.214e-01 1.931e-01 4.427e-02 -1.018e-02 / + CHEB/ -1.933e-01 4.357e-02 3.012e-02 6.002e-03 / + CHEB/ -5.316e-02 2.137e-02 3.536e-03 9.075e-03 / + +! Reaction index: Chemkin #1804; RMG #90799 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(1346); +C8H12O2(3499)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.605e+01 1.907e+00 -5.276e-02 -2.017e-02 / + CHEB/ 3.985e+01 -1.064e-01 -5.713e-02 -1.833e-02 / + CHEB/ -1.271e+00 -2.028e-02 -1.065e-02 -3.088e-03 / + CHEB/ -7.871e-02 4.054e-02 2.021e-02 5.130e-03 / + CHEB/ -1.685e-01 6.024e-02 3.062e-02 8.397e-03 / + CHEB/ -1.656e-01 3.341e-02 1.621e-02 3.693e-03 / + +! Reaction index: Chemkin #1805; RMG #91250 +! Template reaction: H_Abstraction +! Flux pairs: P1_44(41), R1_44(40); C6H7O(1786), C6H8O(1809); +! From training reaction 830 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(41)+C6H7O(1786)<=>R1_44(40)+C6H8O(1809) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1806; RMG #91251 +! Template reaction: H_Abstraction +! Flux pairs: R1_44(40), P1_44(41); C6H8O(1809), C6H7O(1325); +! From training reaction 114 used for C/H3/Cs;C_methyl +! Exact match found for rate rule [C/H3/Cs;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +R1_44(40)+C6H8O(1809)<=>P1_44(41)+C6H7O(1325) 6.000000e+12 0.000 12.620 + +! Reaction index: Chemkin #1807; RMG #91814 +! Template reaction: Disproportionation +! Flux pairs: H_rad(19), H2(23); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +H_rad(19)+C7H13O(10279)<=>H2(23)+C7H12O(3335) 2.000000e+13 0.000 0.227 + +! Reaction index: Chemkin #1808; RMG #93434 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 2.105300e+14 -0.550 0.000 +DUPLICATE + +! Reaction index: Chemkin #1809; RMG #93435 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1325), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1325)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #1810; RMG #93439 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1777), C6H8O(1809); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1786)+C6H7O(1777)<=>C6H6O(1445)+C6H8O(1809) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1811; RMG #93440 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1777), C6H6O(1445); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C6H7O(1777)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #1812; RMG #93444 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H8O(1809); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+C6H7O(1786)<=>C6H6O(1445)+C6H8O(1809) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #1813; RMG #93445 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(1786)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 1.500000e+11 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1814; RMG #93709 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1325), C6H6O(1445); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+C6H7O(1325)<=>H2O(27)+C6H6O(1445) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1815; RMG #93710 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1777), C6H6O(1445); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+C6H7O(1777)<=>H2O(27)+C6H6O(1445) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1816; RMG #93711 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(1786), C6H6O(1445); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +OH_rad(18)+C6H7O(1786)<=>H2O(27)+C6H6O(1445) 2.169000e+13 0.000 2.315 + +! Reaction index: Chemkin #1817; RMG #93718 +! Template reaction: Disproportionation +! Flux pairs: R1_44(40), P1_44(41); C8H13O2(2692), C8H12O2(3210); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +R1_44(40)+C8H13O2(2692)<=>P1_44(41)+C8H12O2(3210) 8.490000e+13 0.000 0.229 + +! Reaction index: Chemkin #1818; RMG #93719 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); R1_44(40), P1_44(41); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +R1_44(40)+C8H13O2(2841)<=>P1_44(41)+C8H12O2(3210) 8.490000e+13 0.000 0.269 + +! Reaction index: Chemkin #1819; RMG #93811 +! Template reaction: Disproportionation +! Flux pairs: R1_44(40), P1_44(41); C7H13O(10279), C7H12O(3335); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +R1_44(40)+C7H13O(10279)<=>P1_44(41)+C7H12O(3335) 8.490000e+13 0.000 0.146 + +! Reaction index: Chemkin #1820; RMG #8992 +! PDep reaction: PDepNetwork #48 +! Flux pairs: C5H5O(1326), C5H5O2(1649); O2(16), O(26); +O2(16)+C5H5O(1326)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.242e+00 -3.361e-04 -2.320e-04 -1.291e-04 / + CHEB/ 1.583e+01 -2.777e-04 -1.906e-04 -1.050e-04 / + CHEB/ 1.314e-01 -2.433e-04 -1.686e-04 -9.407e-05 / + CHEB/ 4.259e-02 -1.222e-04 -8.567e-05 -4.843e-05 / + CHEB/ 6.659e-03 -2.649e-05 -1.955e-05 -1.164e-05 / + CHEB/ -7.303e-04 2.252e-05 1.480e-05 7.760e-06 / + +! Reaction index: Chemkin #1821; RMG #9881 +! PDep reaction: PDepNetwork #89 +! Flux pairs: C5H5O3(1621), O(26); C5H5O3(1621), C5H5O2(1649); +C5H5O3(1621)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.656e+01 2.000e+00 -2.370e-04 -1.317e-04 / + CHEB/ 2.079e+01 -2.990e-04 -2.050e-04 -1.129e-04 / + CHEB/ 1.946e-01 -2.478e-04 -1.715e-04 -9.548e-05 / + CHEB/ 7.909e-02 -1.219e-04 -8.537e-05 -4.815e-05 / + CHEB/ -3.274e-02 -2.105e-05 -1.576e-05 -9.474e-06 / + CHEB/ -5.709e-02 2.918e-05 1.937e-05 1.030e-05 / + +! Reaction index: Chemkin #1822; RMG #10376 +! PDep reaction: PDepNetwork #86 +! Flux pairs: C5H5O3(1619), O(26); C5H5O3(1619), C5H5O2(1649); +C5H5O3(1619)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.230e+01 1.944e+00 -3.754e-02 -1.985e-02 / + CHEB/ 2.174e+01 1.781e-02 1.193e-02 6.197e-03 / + CHEB/ 3.960e-01 1.031e-02 6.852e-03 3.519e-03 / + CHEB/ -1.002e-01 1.053e-02 6.842e-03 3.345e-03 / + CHEB/ -2.474e-01 9.474e-04 5.599e-04 2.148e-04 / + CHEB/ -2.190e-01 -5.541e-03 -3.627e-03 -1.800e-03 / + +! Reaction index: Chemkin #1823; RMG #10476 +! PDep reaction: PDepNetwork #95 +! Flux pairs: C5H5O3(1620), O(26); C5H5O3(1620), C5H5O2(1649); +C5H5O3(1620)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.107e+01 1.997e+00 -2.243e-03 -1.258e-03 / + CHEB/ 2.433e+01 -2.807e-03 -1.953e-03 -1.096e-03 / + CHEB/ -1.071e+00 -2.516e-04 -1.740e-04 -9.659e-05 / + CHEB/ -1.724e-01 5.621e-04 3.887e-04 2.155e-04 / + CHEB/ -1.727e-01 3.683e-04 2.547e-04 1.413e-04 / + CHEB/ -6.519e-02 3.285e-06 1.650e-06 2.404e-07 / + +! Reaction index: Chemkin #1824; RMG #33316 +! PDep reaction: PDepNetwork #375 +! Flux pairs: C5H5O3(1765), O(26); C5H5O3(1765), C5H5O2(1649); +C5H5O3(1765)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.706e+01 1.975e+00 -1.751e-02 -9.660e-03 / + CHEB/ 2.669e+01 -7.162e-03 -4.918e-03 -2.690e-03 / + CHEB/ -1.037e+00 1.436e-03 9.738e-04 5.193e-04 / + CHEB/ -3.793e-01 6.608e-03 4.497e-03 2.415e-03 / + CHEB/ -3.756e-01 6.139e-03 4.176e-03 2.241e-03 / + CHEB/ -2.103e-01 1.632e-03 1.106e-03 5.891e-04 / + +! Reaction index: Chemkin #1825; RMG #48487 +! PDep reaction: PDepNetwork #58 +! Flux pairs: C5H5O(1326), C5H5O2(1649); hydroperoxyl(17), OH_rad(18); +hydroperoxyl(17)+C5H5O(1326)(+M)<=>OH_rad(18)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.138e+01 -9.871e-01 -1.383e-01 7.167e-03 / + CHEB/ 1.037e+00 9.252e-01 4.441e-02 -3.153e-02 / + CHEB/ 8.846e-03 1.380e-01 7.515e-02 3.625e-03 / + CHEB/ -1.021e-01 -7.021e-02 1.247e-02 1.013e-02 / + CHEB/ -4.141e-02 -5.214e-02 -1.266e-02 2.135e-03 / + CHEB/ -7.187e-03 -1.287e-02 -8.820e-03 -1.485e-03 / + +! Reaction index: Chemkin #1826; RMG #78611 +! PDep reaction: PDepNetwork #957 +! Flux pairs: C5H5O3(1665), O(26); C5H5O3(1665), C5H5O2(1649); +C5H5O3(1665)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.364e+01 1.709e+00 -1.676e-01 -6.278e-02 / + CHEB/ 1.762e+01 7.669e-02 4.291e-02 1.434e-02 / + CHEB/ 1.228e-01 3.086e-02 1.849e-02 7.491e-03 / + CHEB/ -7.863e-02 5.121e-02 2.584e-02 6.443e-03 / + CHEB/ -9.944e-02 3.800e-02 1.889e-02 4.461e-03 / + CHEB/ -4.893e-02 1.224e-02 6.296e-03 1.767e-03 / + +! Reaction index: Chemkin #1827; RMG #81705 +! PDep reaction: PDepNetwork #928 +! Flux pairs: C5H6O3(1629), OH_rad(18); C5H6O3(1629), C5H5O2(1649); +C5H6O3(1629)(+M)<=>OH_rad(18)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.544e+01 1.658e+00 -1.280e-01 -1.270e-02 / + CHEB/ 2.041e+01 5.361e-01 1.896e-01 7.447e-03 / + CHEB/ -1.921e+00 -2.821e-01 -9.642e-02 8.530e-04 / + CHEB/ -9.912e-01 7.668e-02 3.739e-02 1.048e-02 / + CHEB/ 7.036e-02 4.203e-02 -1.611e-03 -1.676e-02 / + CHEB/ -3.482e-02 -8.751e-02 -2.580e-02 6.083e-03 / + +! Reaction index: Chemkin #1828; RMG #82020 +! PDep reaction: PDepNetwork #970 +! Flux pairs: C5H6O3(1630), OH_rad(18); C5H6O3(1630), C5H5O2(1649); +C5H6O3(1630)(+M)<=>OH_rad(18)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.592e+00 5.027e-01 -7.184e-02 3.445e-03 / + CHEB/ 1.453e+01 7.410e-01 -6.096e-02 -1.116e-02 / + CHEB/ -7.803e-01 3.464e-01 1.066e-02 -1.045e-02 / + CHEB/ -2.944e-01 9.021e-02 2.266e-02 -1.090e-03 / + CHEB/ -8.047e-02 -5.037e-03 8.854e-03 2.637e-03 / + CHEB/ -6.146e-03 -1.650e-02 -1.057e-03 1.290e-03 / + +! Reaction index: Chemkin #1829; RMG #94134 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), C5H5O2(3323); +C5H5O2(1649)(+M)<=>C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.490e+00 2.150e+00 -1.389e-01 -4.165e-02 / + CHEB/ 2.618e+00 7.194e-01 2.150e-02 1.784e-02 / + CHEB/ -3.459e-01 3.306e-01 3.861e-02 8.499e-03 / + CHEB/ -3.096e-01 1.588e-01 3.160e-02 -2.730e-03 / + CHEB/ -1.691e-01 5.812e-02 1.638e-02 -4.451e-03 / + CHEB/ -6.919e-02 4.340e-03 2.184e-03 4.542e-04 / + +! Reaction index: Chemkin #1830; RMG #94245 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), C5H5O2(14491); +C5H5O2(1649)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.055e+00 6.036e-01 -3.686e-01 -8.426e-02 / + CHEB/ 2.601e+00 1.422e+00 6.299e-02 -1.456e-03 / + CHEB/ -7.617e-01 4.890e-01 1.126e-01 9.714e-04 / + CHEB/ -3.846e-01 1.356e-01 5.386e-02 2.878e-03 / + CHEB/ -6.451e-02 1.845e-02 1.035e-02 1.096e-03 / + CHEB/ 3.099e-02 -1.559e-02 -6.099e-03 1.944e-03 / + +! Reaction index: Chemkin #1831; RMG #94246 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), C5H5O2(14481); +C5H5O2(1649)(+M)<=>C5H5O2(14481)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.351e+00 1.962e+00 -2.210e-01 -9.098e-02 / + CHEB/ 3.476e+00 9.190e-01 3.660e-02 5.525e-02 / + CHEB/ -4.687e-01 3.745e-01 6.476e-02 1.121e-02 / + CHEB/ -3.482e-01 1.436e-01 4.315e-02 -4.643e-03 / + CHEB/ -1.108e-01 4.539e-02 1.538e-02 -3.706e-03 / + CHEB/ -2.078e-02 1.103e-03 -1.766e-03 7.357e-04 / + +! Reaction index: Chemkin #1832; RMG #94118 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), C5H5O2(14579); +C5H5O2(1649)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.808e+00 6.027e-01 -3.723e-01 -8.417e-02 / + CHEB/ 3.143e+00 1.423e+00 6.286e-02 1.759e-03 / + CHEB/ -5.801e-01 4.864e-01 1.137e-01 4.556e-03 / + CHEB/ -3.523e-01 1.329e-01 5.476e-02 5.919e-03 / + CHEB/ -6.623e-02 1.754e-02 1.165e-02 3.716e-03 / + CHEB/ 2.733e-02 -1.479e-02 -4.306e-03 4.234e-03 / + +! Reaction index: Chemkin #1833; RMG #93907 +! PDep reaction: PDepNetwork #1019 +! Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1326); +C5H5O2(3323)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.797e+01 1.938e+00 -3.696e-02 -1.504e-02 / + CHEB/ 2.725e+01 1.545e-02 8.030e-03 2.247e-03 / + CHEB/ -4.162e-01 1.059e-02 5.543e-03 1.368e-03 / + CHEB/ -4.381e-01 9.645e-03 6.479e-03 3.310e-03 / + CHEB/ -2.815e-01 6.187e-03 4.343e-03 2.437e-03 / + CHEB/ -1.113e-01 2.278e-03 1.489e-03 7.512e-04 / + +! Reaction index: Chemkin #1834; RMG #93924 +! PDep reaction: PDepNetwork #1023 +! Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1326); +C5H5O2(14491)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.512e+01 1.947e+00 -3.645e-02 -1.974e-02 / + CHEB/ 3.886e+01 1.398e-02 1.014e-02 6.008e-03 / + CHEB/ -5.720e-01 -9.428e-04 -2.297e-04 2.363e-04 / + CHEB/ -3.342e-01 6.168e-03 4.321e-03 2.405e-03 / + CHEB/ -1.012e-01 6.879e-03 4.645e-03 2.438e-03 / + CHEB/ 5.256e-03 3.058e-03 1.963e-03 9.303e-04 / + +! Reaction index: Chemkin #1835; RMG #93941 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1326); +C5H5O2(14481)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.813e+01 1.953e+00 -3.223e-02 -1.752e-02 / + CHEB/ 2.663e+01 1.230e-02 8.726e-03 5.002e-03 / + CHEB/ -5.761e-01 -1.711e-03 -9.008e-04 -2.496e-04 / + CHEB/ -4.433e-01 5.220e-03 3.640e-03 2.020e-03 / + CHEB/ -2.135e-01 5.863e-03 3.987e-03 2.128e-03 / + CHEB/ -6.308e-02 2.626e-03 1.726e-03 8.638e-04 / + +! Reaction index: Chemkin #1836; RMG #93958 +! PDep reaction: PDepNetwork #1170 +! Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1326); +C5H5O2(14579)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.420e+01 1.953e+00 -3.226e-02 -1.758e-02 / + CHEB/ 3.904e+01 2.673e-02 1.858e-02 1.038e-02 / + CHEB/ -3.362e-02 7.249e-03 5.134e-03 2.959e-03 / + CHEB/ -4.783e-02 8.617e-03 5.821e-03 3.078e-03 / + CHEB/ 5.657e-02 5.073e-03 3.319e-03 1.646e-03 / + CHEB/ 7.324e-02 -5.477e-04 -5.063e-04 -4.065e-04 / + +! Reaction index: Chemkin #1837; RMG #94116 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1326); +C5H5O2(1649)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.995e+01 1.996e+00 -2.325e-03 -1.181e-03 / + CHEB/ 2.351e+01 -4.805e-03 -3.130e-03 -1.563e-03 / + CHEB/ -3.412e-01 -1.577e-04 -2.388e-05 5.758e-05 / + CHEB/ -3.808e-01 3.031e-03 2.071e-03 1.117e-03 / + CHEB/ -1.413e-01 3.061e-03 2.029e-03 1.037e-03 / + CHEB/ 7.108e-04 1.171e-03 7.195e-04 3.138e-04 / + +! Reaction index: Chemkin #1838; RMG #94786 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), C5H5O2(3323); +C5H5O2(16623)(+M)<=>C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.013e-01 1.192e+00 -4.257e-01 -5.589e-02 / + CHEB/ 6.746e+00 9.381e-01 5.258e-02 -2.700e-02 / + CHEB/ -3.460e-01 2.012e-01 2.890e-02 2.500e-02 / + CHEB/ -1.688e-01 7.576e-02 9.284e-04 7.916e-03 / + CHEB/ -1.244e-01 4.121e-02 2.991e-03 -3.549e-03 / + CHEB/ -9.033e-02 1.175e-02 4.051e-03 -6.912e-04 / + +! Reaction index: Chemkin #1839; RMG #94787 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), C5H5O2(14491); +C5H5O2(16623)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.622e-01 -4.266e-01 -6.783e-01 -1.122e-01 / + CHEB/ 6.959e+00 1.505e+00 3.489e-02 -3.208e-02 / + CHEB/ -6.950e-01 3.197e-01 7.122e-02 2.451e-02 / + CHEB/ -2.526e-01 5.140e-02 2.865e-02 1.192e-02 / + CHEB/ -3.824e-02 6.619e-03 1.018e-02 1.200e-03 / + CHEB/ 1.761e-03 -1.930e-03 1.888e-03 6.135e-04 / + +! Reaction index: Chemkin #1840; RMG #94788 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), C5H5O2(14481); +C5H5O2(16623)(+M)<=>C5H5O2(14481)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.089e+00 1.007e+00 -5.484e-01 -1.304e-01 / + CHEB/ 7.840e+00 1.049e+00 5.384e-03 9.254e-03 / + CHEB/ -3.857e-01 2.110e-01 2.436e-02 3.109e-02 / + CHEB/ -2.127e-01 5.698e-02 2.055e-02 3.994e-03 / + CHEB/ -9.005e-02 2.955e-02 1.896e-02 -2.444e-03 / + CHEB/ -5.770e-02 1.235e-02 9.078e-03 1.240e-03 / + +! Reaction index: Chemkin #1841; RMG #94789 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), C5H5O2(14579); +C5H5O2(16623)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.608e+00 -4.254e-01 -6.821e-01 -1.130e-01 / + CHEB/ 7.500e+00 1.506e+00 3.360e-02 -3.016e-02 / + CHEB/ -5.142e-01 3.158e-01 7.067e-02 2.688e-02 / + CHEB/ -2.215e-01 4.678e-02 2.815e-02 1.395e-02 / + CHEB/ -4.134e-02 3.583e-03 1.032e-02 3.110e-03 / + CHEB/ -3.269e-03 -3.163e-03 2.699e-03 2.410e-03 / + +! Reaction index: Chemkin #1842; RMG #94132 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), C5H5O2(16623); +C5H5O2(1649)(+M)<=>C5H5O2(16623)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.279e+00 1.795e+00 -2.005e-01 -5.950e-02 / + CHEB/ 8.371e-02 2.723e-01 1.768e-03 2.037e-02 / + CHEB/ -2.749e-01 1.862e-01 -2.689e-03 1.139e-02 / + CHEB/ -1.664e-01 9.987e-02 -3.015e-03 3.829e-03 / + CHEB/ -7.342e-02 3.407e-02 -4.126e-03 -5.091e-04 / + CHEB/ -2.931e-02 5.514e-03 -2.489e-03 -1.541e-03 / + +! Reaction index: Chemkin #1843; RMG #94247 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1347); +C5H5O2(1649)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.565e+01 1.998e+00 -1.650e-03 -9.209e-04 / + CHEB/ 3.295e+01 -1.445e-03 -9.938e-04 -5.469e-04 / + CHEB/ -8.155e-01 1.172e-03 8.234e-04 4.697e-04 / + CHEB/ -4.599e-01 5.992e-04 4.201e-04 2.387e-04 / + CHEB/ -1.735e-01 3.479e-04 2.420e-04 1.356e-04 / + CHEB/ -5.569e-02 5.223e-04 3.605e-04 1.994e-04 / + +! Reaction index: Chemkin #1844; RMG #45040 +! PDep reaction: PDepNetwork #302 +! Flux pairs: C8H10O(1374), C8H10O(8046); +C8H10O(1374)(+M)<=>C8H10O(8046)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.109e+01 1.757e+00 -5.404e-01 -7.358e-03 / + CHEB/ 2.555e+01 9.811e-01 1.057e-01 -6.467e-02 / + CHEB/ -2.861e-01 2.234e-01 5.413e-02 1.394e-03 / + CHEB/ -3.087e-01 9.933e-02 2.221e-02 1.251e-02 / + CHEB/ -2.766e-01 8.720e-02 1.328e-02 -4.730e-04 / + CHEB/ -1.947e-01 4.464e-02 1.260e-02 -3.401e-03 / + +! Reaction index: Chemkin #1845; RMG #95143 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(1397); +C8H10O(8046)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.145e+00 1.321e+00 -2.899e-01 -6.552e-02 / + CHEB/ 2.937e+00 1.074e+00 1.082e-01 1.417e-02 / + CHEB/ -7.937e-01 2.212e-01 -2.545e-02 6.311e-03 / + CHEB/ -2.623e-01 1.651e-01 -8.180e-03 2.291e-04 / + CHEB/ -1.759e-01 1.181e-01 7.174e-03 1.013e-03 / + CHEB/ -1.403e-01 5.131e-02 3.985e-03 -8.848e-04 / + +! Reaction index: Chemkin #1846; RMG #95086 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(8037); +C8H10O(8046)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.420e+00 2.368e+00 -9.194e-03 -8.251e-02 / + CHEB/ 2.921e+00 6.718e-01 1.000e-01 7.115e-02 / + CHEB/ -7.368e-01 1.803e-01 -5.902e-02 1.456e-02 / + CHEB/ -3.432e-01 1.473e-01 -2.224e-02 2.110e-04 / + CHEB/ -2.317e-01 8.200e-02 8.751e-04 4.074e-03 / + CHEB/ -1.366e-01 3.095e-02 -2.085e-03 1.620e-04 / + +! Reaction index: Chemkin #1847; RMG #95145 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(1422); +C8H10O(8046)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.522e+00 1.502e+00 -4.343e-01 -1.724e-03 / + CHEB/ 1.265e+01 1.402e+00 5.301e-02 -4.940e-02 / + CHEB/ -8.904e-01 3.368e-01 8.495e-02 -1.609e-02 / + CHEB/ -4.428e-01 2.567e-02 4.788e-02 1.092e-02 / + CHEB/ -2.062e-01 1.044e-02 4.698e-03 5.952e-03 / + CHEB/ -1.140e-01 3.029e-02 -4.771e-03 -1.439e-03 / + +! Reaction index: Chemkin #1848; RMG #47543 +! PDep reaction: PDepNetwork #261 +! Flux pairs: C2H4(103), C8H10O(8046); C6H6O(1445), C8H10O(8046); +C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8046)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.386e+01 -1.518e-01 -6.594e-01 -8.587e-02 / + CHEB/ 2.059e+01 1.687e+00 3.179e-01 -3.821e-02 / + CHEB/ -5.193e-01 1.397e-01 1.423e-01 3.632e-02 / + CHEB/ -4.111e-01 -2.979e-02 2.377e-02 2.529e-02 / + CHEB/ -2.053e-01 5.530e-02 7.771e-03 1.171e-04 / + CHEB/ -1.010e-01 5.049e-02 1.326e-02 -2.129e-03 / + +! Reaction index: Chemkin #1849; RMG #47892 +! PDep reaction: PDepNetwork #508 +! Flux pairs: C8H10O(1884), C8H10O(8046); +C8H10O(1884)(+M)<=>C8H10O(8046)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.902e+00 2.736e+00 -2.962e-01 -1.901e-02 / + CHEB/ -2.353e-02 7.671e-01 6.357e-02 -3.511e-02 / + CHEB/ -2.000e-01 1.711e-01 5.229e-02 -6.119e-03 / + CHEB/ -2.756e-01 5.851e-02 3.962e-02 1.485e-02 / + CHEB/ -2.409e-01 4.270e-02 1.990e-02 8.618e-03 / + CHEB/ -1.631e-01 1.864e-02 9.516e-03 9.990e-04 / + +! Reaction index: Chemkin #1850; RMG #95146 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(1890); +C8H10O(8046)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.395e+00 -3.370e-01 -2.863e-01 -5.182e-02 / + CHEB/ 3.952e+00 1.266e+00 8.312e-02 3.728e-02 / + CHEB/ -7.411e-01 2.676e-01 -3.918e-02 7.947e-03 / + CHEB/ -3.462e-01 1.626e-01 1.096e-02 -6.285e-03 / + CHEB/ -2.243e-01 8.796e-02 3.249e-02 -3.905e-03 / + CHEB/ -1.610e-01 2.397e-02 1.613e-02 -1.148e-03 / + +! Reaction index: Chemkin #1851; RMG #95148 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(8367); +C8H10O(8046)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.185e+00 1.128e+00 -3.115e-01 -6.208e-02 / + CHEB/ 3.116e+00 9.089e-01 1.372e-01 2.163e-02 / + CHEB/ -6.746e-01 8.494e-02 -8.577e-03 2.250e-02 / + CHEB/ -1.846e-01 9.312e-02 -7.051e-03 9.917e-03 / + CHEB/ -1.329e-01 9.743e-02 1.352e-03 6.854e-03 / + CHEB/ -1.233e-01 5.630e-02 -4.258e-03 2.058e-03 / + +! Reaction index: Chemkin #1852; RMG #95147 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(8231); +C8H10O(8046)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.137e+00 2.915e+00 -2.541e-01 -8.476e-02 / + CHEB/ 2.900e+00 6.628e-01 2.303e-01 -7.933e-03 / + CHEB/ -5.894e-01 -5.299e-02 4.844e-02 1.599e-02 / + CHEB/ -2.348e-01 7.473e-03 2.001e-02 1.418e-02 / + CHEB/ -1.938e-01 4.197e-02 1.158e-02 1.360e-02 / + CHEB/ -1.279e-01 2.381e-02 -4.192e-03 8.634e-03 / + +! Reaction index: Chemkin #1853; RMG #94790 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1326); +C5H5O2(16623)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.560e+01 1.881e+00 -7.593e-02 -3.620e-02 / + CHEB/ 2.780e+01 -4.211e-02 -2.298e-02 -7.232e-03 / + CHEB/ -2.807e-01 -5.507e-02 -3.174e-02 -1.176e-02 / + CHEB/ -2.693e-01 -2.022e-02 -1.062e-02 -2.925e-03 / + CHEB/ -1.482e-01 1.483e-03 2.253e-03 2.204e-03 / + CHEB/ -5.982e-02 8.852e-03 6.019e-03 3.091e-03 / + +! Reaction index: Chemkin #1854; RMG #94791 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1347); +C5H5O2(16623)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.496e+01 1.965e+00 -2.258e-02 -1.109e-02 / + CHEB/ 4.101e+01 -5.264e-02 -3.410e-02 -1.661e-02 / + CHEB/ -7.317e-01 -2.893e-02 -1.843e-02 -8.664e-03 / + CHEB/ -5.877e-01 -1.552e-02 -9.555e-03 -4.148e-03 / + CHEB/ -3.282e-01 -4.481e-03 -2.423e-03 -6.925e-04 / + CHEB/ -1.552e-01 4.102e-03 2.963e-03 1.746e-03 / + +! Reaction index: Chemkin #1855; RMG #95013 +! PDep reaction: PDepNetwork #1237 +! Flux pairs: O2(16), C5H5O4(16667); C5H5O2(16623), C5H5O4(16667); +O2(16)+C5H5O2(16623)(+M)<=>C5H5O4(16667)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.125e+01 1.205e+00 -1.821e-01 -1.549e-05 / + CHEB/ -1.128e+00 7.660e-01 1.026e-01 -3.827e-02 / + CHEB/ -2.992e-01 5.403e-02 6.187e-02 1.455e-02 / + CHEB/ -3.914e-02 -4.583e-02 5.555e-04 1.059e-02 / + CHEB/ -2.374e-02 -1.028e-02 -4.345e-03 1.470e-03 / + CHEB/ -3.460e-02 3.330e-03 1.843e-03 7.116e-04 / + +! Reaction index: Chemkin #1856; RMG #95033 +! PDep reaction: PDepNetwork #1239 +! Flux pairs: C8H10O(8046), C8H10O(4557); +C8H10O(8046)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.376e-01 3.420e+00 -9.849e-02 -8.039e-03 / + CHEB/ 3.013e+00 5.946e-01 9.340e-02 -1.299e-03 / + CHEB/ -4.340e-01 -3.055e-02 1.289e-02 5.588e-03 / + CHEB/ -3.483e-03 -4.341e-02 -9.262e-03 1.059e-03 / + CHEB/ -4.951e-03 -2.278e-03 -7.027e-03 6.653e-04 / + CHEB/ -3.182e-02 1.209e-02 -4.462e-03 1.485e-04 / + +! Reaction index: Chemkin #1857; RMG #95910 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), CdCCdCCJdO(406); +C6H8O(1809)(+M)<=>R1_44(40)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.623e+01 5.536e-01 -4.204e-01 -5.625e-02 / + CHEB/ 3.024e+01 6.721e-01 3.784e-02 -1.695e-02 / + CHEB/ -3.314e-01 1.523e-02 3.343e-02 -1.721e-03 / + CHEB/ -2.864e-01 -5.815e-02 8.738e-03 9.286e-03 / + CHEB/ -1.922e-01 -2.054e-02 -2.642e-03 5.759e-03 / + CHEB/ -1.253e-01 9.458e-03 -8.359e-04 1.743e-04 / + +! Reaction index: Chemkin #1858; RMG #39957 +! PDep reaction: PDepNetwork #230 +! Flux pairs: R1_44(40), C6H8O(7194); C5H5O(1326), C6H8O(7194); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.124e+01 -1.201e+00 -3.859e-01 -1.987e-02 / + CHEB/ 2.694e-01 1.198e+00 -2.841e-02 -2.158e-02 / + CHEB/ -4.294e-01 3.543e-01 -8.820e-04 -1.713e-02 / + CHEB/ -3.319e-01 5.707e-02 4.961e-03 -2.850e-03 / + CHEB/ -1.442e-01 -9.713e-03 5.994e-03 1.101e-03 / + CHEB/ -3.782e-02 -1.105e-02 3.620e-03 9.262e-04 / + +! Reaction index: Chemkin #1859; RMG #39987 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(7194); +C6H8O(4572)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.710e+00 2.721e-02 -2.947e-01 -8.595e-03 / + CHEB/ 2.592e+00 1.514e+00 -1.149e-01 -6.897e-02 / + CHEB/ -5.428e-01 4.879e-01 2.262e-02 1.664e-02 / + CHEB/ -5.162e-01 1.167e-01 5.612e-05 -1.077e-02 / + CHEB/ -2.159e-01 5.284e-02 3.262e-02 1.688e-04 / + CHEB/ -6.775e-02 1.501e-02 1.747e-02 6.526e-03 / + +! Reaction index: Chemkin #1860; RMG #40017 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(7194); +C6H8O(5069)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.505e+00 -2.593e-01 -1.922e-01 1.869e-02 / + CHEB/ 6.024e+00 1.147e+00 -2.395e-01 -9.225e-02 / + CHEB/ -9.392e-02 5.486e-01 6.792e-02 9.541e-03 / + CHEB/ -4.342e-01 1.100e-01 3.394e-03 1.125e-02 / + CHEB/ -2.939e-01 4.844e-02 6.051e-03 -1.162e-02 / + CHEB/ -1.213e-01 3.483e-02 2.488e-02 2.192e-03 / + +! Reaction index: Chemkin #1861; RMG #40047 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(7194); +C6H8O(4568)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.739e+00 -2.532e-01 -1.957e-01 1.829e-02 / + CHEB/ 5.759e+00 1.158e+00 -2.360e-01 -9.247e-02 / + CHEB/ -8.187e-02 5.461e-01 6.762e-02 1.067e-02 / + CHEB/ -4.562e-01 1.087e-01 2.132e-03 1.030e-02 / + CHEB/ -2.975e-01 4.931e-02 7.084e-03 -1.154e-02 / + CHEB/ -1.156e-01 3.451e-02 2.514e-02 2.610e-03 / + +! Reaction index: Chemkin #1862; RMG #40077 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), C6H8O(7194); +C6H8O(3458)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.025e+00 -7.676e-01 -2.589e-01 4.897e-04 / + CHEB/ 1.454e+01 1.216e+00 -1.053e-01 -4.878e-02 / + CHEB/ -5.971e-01 3.628e-01 7.857e-03 -5.350e-03 / + CHEB/ -3.467e-01 1.251e-01 4.498e-03 3.399e-03 / + CHEB/ -1.160e-01 7.107e-02 1.153e-02 -2.119e-03 / + CHEB/ -3.278e-02 3.473e-02 1.580e-02 -1.191e-03 / + +! Reaction index: Chemkin #1863; RMG #40283 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(7194); +C6H8O(5080)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.109e+00 6.920e-01 -1.583e-01 9.847e-03 / + CHEB/ 4.051e+00 8.119e-01 -9.055e-02 -3.080e-02 / + CHEB/ -4.099e-01 3.151e-01 1.080e-02 -1.430e-02 / + CHEB/ -2.133e-01 1.206e-01 1.372e-02 1.126e-03 / + CHEB/ -1.381e-01 7.290e-02 4.518e-03 1.628e-03 / + CHEB/ -9.439e-02 4.853e-02 4.556e-03 -7.807e-04 / + +! Reaction index: Chemkin #1864; RMG #96369 +! PDep reaction: PDepNetwork #1276 +! Flux pairs: C6H8O(7194), C6H8O(4569); +C6H8O(7194)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.340e+01 -1.185e+00 5.541e-02 8.170e-02 / + CHEB/ 2.030e+01 2.039e+00 1.192e-01 -1.427e-02 / + CHEB/ -8.220e-01 -1.451e-01 -2.606e-01 -1.282e-02 / + CHEB/ -7.885e-01 -2.373e-01 -7.667e-02 5.515e-02 / + CHEB/ -2.036e-01 1.045e-01 5.418e-02 -1.740e-03 / + CHEB/ -4.965e-02 1.486e-02 -6.252e-02 -6.809e-02 / + +! Reaction index: Chemkin #1865; RMG #46218 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(7194); +C6H8O(3457)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.433e+00 -1.410e+00 -1.487e-01 7.169e-02 / + CHEB/ 1.533e+01 1.848e+00 1.961e-01 1.087e-01 / + CHEB/ -3.877e-01 4.385e-01 -5.014e-02 -2.380e-02 / + CHEB/ -5.821e-01 -9.057e-02 -1.271e-01 -7.505e-02 / + CHEB/ -2.847e-01 -7.364e-02 -4.184e-02 -2.015e-02 / + CHEB/ -5.628e-02 4.460e-02 3.365e-02 1.628e-02 / + +! Reaction index: Chemkin #1866; RMG #76926 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), C6H8O(7194); +C6H8O(1809)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.767e+00 5.296e-02 -1.745e-01 -5.917e-02 / + CHEB/ 1.723e+01 6.025e-01 1.011e-03 1.866e-02 / + CHEB/ -1.440e-01 2.996e-01 -5.016e-02 -9.447e-03 / + CHEB/ -2.117e-01 1.803e-01 -3.925e-03 -6.856e-03 / + CHEB/ -1.677e-01 7.954e-02 1.489e-02 -1.361e-05 / + CHEB/ -9.640e-02 1.833e-02 8.695e-03 2.191e-03 / + +! Reaction index: Chemkin #1867; RMG #78152 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), C6H8O(7194); +C6H8O(1955)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.535e+00 1.201e+00 8.835e-02 -8.354e-02 / + CHEB/ 1.403e+01 -9.320e-02 7.224e-02 9.003e-02 / + CHEB/ -2.395e-01 1.796e-01 -9.003e-02 1.359e-02 / + CHEB/ -3.063e-01 2.311e-01 -2.409e-02 -1.796e-02 / + CHEB/ -2.304e-01 1.224e-01 1.827e-02 -9.710e-03 / + CHEB/ -1.155e-01 2.763e-02 1.602e-02 1.414e-03 / + +! Reaction index: Chemkin #1868; RMG #79330 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(7194); +C6H8O(5930)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.378e+01 1.103e+00 -4.861e-01 -8.155e-02 / + CHEB/ 2.023e+01 5.467e-01 1.267e-01 3.063e-02 / + CHEB/ -3.878e+00 2.421e-01 1.126e-01 3.597e-02 / + CHEB/ -9.751e-01 -3.014e-01 -6.779e-02 -7.648e-04 / + CHEB/ -2.243e-01 -2.356e-01 -5.461e-02 -1.137e-02 / + CHEB/ -2.436e-04 -6.245e-02 -1.518e-02 -6.866e-03 / + +! Reaction index: Chemkin #1869; RMG #80438 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(7194); +C6H8O(8620)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.317e+01 2.970e+00 -4.666e-01 -9.528e-02 / + CHEB/ 1.282e+01 3.721e-01 1.508e-01 1.793e-02 / + CHEB/ -3.824e+00 1.917e-01 1.080e-01 3.946e-02 / + CHEB/ -1.049e+00 -2.824e-01 -9.617e-02 7.851e-03 / + CHEB/ -2.599e-01 -2.003e-01 -8.195e-02 -7.094e-03 / + CHEB/ 1.695e-03 -3.716e-02 -2.494e-02 -1.009e-02 / + +! Reaction index: Chemkin #1870; RMG #80870 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(7194); +C6H8O(6376)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.045e+01 3.003e+00 -4.538e-01 -9.451e-02 / + CHEB/ 1.038e+01 4.148e-01 1.667e-01 1.820e-02 / + CHEB/ -4.066e+00 2.106e-01 1.142e-01 3.875e-02 / + CHEB/ -1.033e+00 -2.687e-01 -9.173e-02 7.443e-03 / + CHEB/ -2.611e-01 -1.893e-01 -7.812e-02 -7.108e-03 / + CHEB/ -2.554e-02 -3.405e-02 -2.301e-02 -9.240e-03 / + +! Reaction index: Chemkin #1871; RMG #81371 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(7194); +C6H8O(8883)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.419e+01 2.962e+00 -4.695e-01 -9.543e-02 / + CHEB/ 1.374e+01 3.621e-01 1.472e-01 1.789e-02 / + CHEB/ -3.699e+00 1.872e-01 1.065e-01 3.963e-02 / + CHEB/ -1.021e+00 -2.855e-01 -9.720e-02 7.927e-03 / + CHEB/ -2.949e-01 -2.027e-01 -8.279e-02 -7.111e-03 / + CHEB/ -3.323e-02 -3.765e-02 -2.530e-02 -1.031e-02 / + +! Reaction index: Chemkin #1872; RMG #96419 +! PDep reaction: PDepNetwork #1276 +! Flux pairs: C6H8O(7194), C6H8O(7508); +C6H8O(7194)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.773e+01 1.596e+00 2.441e-02 1.138e-01 / + CHEB/ 2.611e+01 1.895e+00 -1.629e-02 -1.144e-01 / + CHEB/ -1.718e+00 -3.773e-01 -9.247e-02 9.864e-02 / + CHEB/ -6.623e-01 -5.211e-02 3.517e-02 2.598e-02 / + CHEB/ -1.418e-01 -1.710e-02 -7.832e-02 -6.342e-02 / + CHEB/ -3.103e-02 7.259e-03 -1.057e-02 -3.439e-04 / + +! Reaction index: Chemkin #1873; RMG #96427 +! PDep reaction: PDepNetwork #1276 +! Flux pairs: C6H8O(7194), R1_44(40); C6H8O(7194), C5H5O(1347); +C6H8O(7194)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.528e+01 1.906e+00 -5.304e-02 -1.951e-02 / + CHEB/ 3.350e+01 5.319e-04 1.709e-03 1.935e-03 / + CHEB/ -1.862e+00 1.243e-01 6.640e-02 2.139e-02 / + CHEB/ -7.109e-01 1.738e-02 8.981e-03 2.598e-03 / + CHEB/ -8.018e-02 -6.281e-02 -3.017e-02 -6.699e-03 / + CHEB/ 4.212e-02 -1.985e-02 -1.007e-02 -2.813e-03 / + +! Reaction index: Chemkin #1874; RMG #96428 +! PDep reaction: PDepNetwork #1276 +! Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1786); +C6H8O(7194)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.179e+01 1.657e+00 -1.815e-01 -5.915e-02 / + CHEB/ 2.574e+01 2.122e-01 1.256e-01 5.068e-02 / + CHEB/ -3.277e+00 2.197e-01 9.313e-02 1.367e-02 / + CHEB/ -9.585e-01 -7.590e-02 -3.415e-02 -6.080e-03 / + CHEB/ -2.292e-01 -9.434e-02 -2.938e-02 4.655e-03 / + CHEB/ -5.223e-02 1.201e-02 -4.531e-04 -4.658e-03 / + +! Reaction index: Chemkin #1875; RMG #96429 +! PDep reaction: PDepNetwork #1276 +! Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1325); +C6H8O(7194)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.504e+01 1.785e+00 -1.209e-01 -4.438e-02 / + CHEB/ 2.773e+01 1.769e-01 1.047e-01 4.223e-02 / + CHEB/ -2.726e+00 1.015e-01 4.461e-02 7.440e-03 / + CHEB/ -9.868e-01 -3.704e-02 -1.716e-02 -3.506e-03 / + CHEB/ -2.632e-01 -4.510e-02 -1.619e-02 4.629e-04 / + CHEB/ -2.821e-02 1.911e-03 -3.371e-03 -4.245e-03 / + +! Reaction index: Chemkin #1876; RMG #96430 +! PDep reaction: PDepNetwork #1276 +! Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1777); +C6H8O(7194)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.504e+01 1.531e+00 -2.529e-01 -8.529e-02 / + CHEB/ 2.642e+01 2.733e-01 1.545e-01 5.638e-02 / + CHEB/ -3.520e+00 1.677e-01 7.014e-02 1.206e-02 / + CHEB/ -1.072e+00 -1.266e-01 -5.539e-02 -8.238e-03 / + CHEB/ -3.597e-01 -9.980e-02 -3.657e-02 -3.700e-04 / + CHEB/ -9.779e-02 -1.023e-02 -1.115e-02 -6.016e-03 / + +! Reaction index: Chemkin #1877; RMG #84072 +! PDep reaction: PDepNetwork #974 +! Flux pairs: C5H6O3(1630), C5H5O4(14916); O2(16), OH_rad(18); +O2(16)+C5H6O3(1630)(+M)<=>OH_rad(18)+C5H5O4(14916)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.085e+00 -1.573e-06 -1.097e-06 -6.195e-07 / + CHEB/ 9.499e+00 -3.668e-07 -2.560e-07 -1.445e-07 / + CHEB/ 1.446e-01 -4.481e-07 -3.127e-07 -1.765e-07 / + CHEB/ 5.005e-02 -2.249e-07 -1.570e-07 -8.861e-08 / + CHEB/ 2.314e-02 -1.329e-07 -9.274e-08 -5.235e-08 / + CHEB/ 1.089e-02 -7.465e-08 -5.209e-08 -2.941e-08 / + +! Reaction index: Chemkin #1878; RMG #95016 +! PDep reaction: PDepNetwork #1237 +! Flux pairs: O2(16), C5H5O4(14916); C5H5O2(16623), C5H5O4(14916); +O2(16)+C5H5O2(16623)(+M)<=>C5H5O4(14916)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.912e+00 1.224e+00 -1.598e-01 -1.322e-03 / + CHEB/ -9.492e-01 8.427e-01 1.062e-01 -2.966e-02 / + CHEB/ -3.608e-01 7.362e-03 7.145e-02 2.277e-02 / + CHEB/ -9.570e-02 -6.432e-02 -6.826e-03 1.137e-02 / + CHEB/ -5.156e-02 -1.297e-02 -1.005e-02 -1.735e-03 / + CHEB/ -2.943e-02 -6.469e-04 -2.155e-03 -1.628e-03 / + +! Reaction index: Chemkin #1879; RMG #97172 +! PDep reaction: PDepNetwork #1283 +! Flux pairs: C5H5O4(14916), C5H5O4(16667); +C5H5O4(14916)(+M)<=>C5H5O4(16667)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.091e+01 3.962e+00 -2.586e-02 -1.399e-02 / + CHEB/ 2.397e+01 1.972e-02 1.306e-02 6.636e-03 / + CHEB/ -1.693e+00 -5.233e-03 -3.318e-03 -1.523e-03 / + CHEB/ -3.362e-01 -3.714e-04 -3.059e-04 -2.190e-04 / + CHEB/ -2.608e-01 4.305e-03 2.930e-03 1.573e-03 / + CHEB/ -1.845e-01 2.402e-03 1.684e-03 9.591e-04 / + +! Reaction index: Chemkin #1880; RMG #96912 +! PDep reaction: PDepNetwork #1281 +! Flux pairs: O2(16), C8H11O3(15); C8H11O(14), C8H11O3(15); +O2(16)+C8H11O(14)(+M)<=>C8H11O3(15)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.072e+01 1.841e+00 -9.930e-02 -4.456e-02 / + CHEB/ -4.542e-01 1.009e-01 5.904e-02 2.261e-02 / + CHEB/ -1.226e-01 -1.511e-03 1.764e-03 3.387e-03 / + CHEB/ -1.675e-01 3.105e-02 1.825e-02 7.127e-03 / + CHEB/ -1.168e-01 1.818e-02 1.138e-02 5.093e-03 / + CHEB/ -2.891e-02 -1.201e-03 -3.647e-04 2.394e-04 / + +! Reaction index: Chemkin #1881; RMG #96946 +! Template reaction: H_Abstraction +! Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2O2(28), hydroperoxyl(17); +! From training reaction 37 used for H2O2;OOC +! Exact match found for rate rule [H2O2;OOC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(28)+NC3H7O2(178)<=>hydroperoxyl(17)+NC3H7O2H(179) 1.840000e-01 3.960 6.630 + +! Reaction index: Chemkin #1882; RMG #96977 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R +OH_rad(18)+C8H13O2(2658)<=>H2O(27)+C8H12O2(2847) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1883; RMG #20324 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(3480), C8H12O2(2847); +! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O2(3480)<=>O2(16)+C8H12O2(2847) 2.998541e-04 4.539 18.834 + +! Reaction index: Chemkin #1884; RMG #20360 +! PDep reaction: PDepNetwork #232 +! Flux pairs: C8H12O2(2847), H_rad(19); C8H12O2(2847), C8H11O2(3480); +C8H12O2(2847)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.317e+01 5.499e-01 -7.753e-03 1.969e-02 / + CHEB/ 1.877e+01 6.563e-01 -6.572e-02 8.479e-03 / + CHEB/ -7.411e-01 3.922e-01 -1.516e-02 -2.002e-02 / + CHEB/ -4.766e-01 1.729e-01 1.005e-02 -1.192e-02 / + CHEB/ -2.964e-01 6.029e-02 1.627e-02 -3.194e-03 / + CHEB/ -1.605e-01 7.014e-03 1.249e-02 1.030e-03 / + +! Reaction index: Chemkin #1885; RMG #20612 +! PDep reaction: PDepNetwork #233 +! Flux pairs: C8H12O2(2871), H_rad(19); C8H12O2(2871), C8H11O2(3480); +C8H12O2(2871)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.258e+01 1.794e-01 -2.114e-01 -4.578e-02 / + CHEB/ 1.808e+01 8.076e-01 2.161e-03 1.909e-02 / + CHEB/ -8.145e-01 3.846e-01 -7.951e-03 -1.151e-02 / + CHEB/ -5.180e-01 2.158e-01 3.361e-02 -7.942e-03 / + CHEB/ -2.851e-01 8.613e-02 3.198e-02 7.879e-04 / + CHEB/ -1.492e-01 6.718e-03 1.401e-02 2.495e-03 / + +! Reaction index: Chemkin #1886; RMG #20840 +! PDep reaction: PDepNetwork #219 +! Flux pairs: C8H12O2(3210), H_rad(19); C8H12O2(3210), C8H11O2(3480); +C8H12O2(3210)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.116e+01 -6.982e-01 -3.010e-01 -5.633e-02 / + CHEB/ 1.821e+01 8.115e-01 2.456e-01 1.822e-02 / + CHEB/ -3.794e-01 -4.422e-02 9.083e-03 3.376e-02 / + CHEB/ -2.745e-01 1.366e-02 -1.643e-02 5.187e-03 / + CHEB/ -1.864e-01 4.948e-02 2.555e-03 9.899e-04 / + CHEB/ -1.284e-01 2.021e-02 -5.273e-04 1.368e-03 / + +! Reaction index: Chemkin #1887; RMG #21410 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +C8H11O2(3480)+PB8(20)<=>2BF(1)+C8H12O2(2847) 1.707650e+13 0.000 2.354 + +! Reaction index: Chemkin #1888; RMG #21417 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(3480)+PB9(21)<=>2BF(1)+C8H12O2(2847) 3.415300e+13 0.000 0.761 + +! Reaction index: Chemkin #1889; RMG #21424 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(3480)+PB10(22)<=>2BF(1)+C8H12O2(2847) 3.415300e+13 0.000 0.876 + +! Reaction index: Chemkin #1890; RMG #21431 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); C8H13O(1335), 2BF(1); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(3480)+C8H13O(1335)<=>2BF(1)+C8H12O2(2847) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1891; RMG #22768 +! PDep reaction: PDepNetwork #238 +! Flux pairs: C8H12O2(3189), H_rad(19); C8H12O2(3189), C8H11O2(3480); +C8H12O2(3189)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.564e+00 1.266e+00 -2.975e-01 -5.731e-02 / + CHEB/ 5.132e+00 7.807e-01 2.586e-01 1.370e-02 / + CHEB/ -7.193e-01 -7.190e-02 2.443e-02 3.188e-02 / + CHEB/ -3.303e-01 -1.633e-02 -6.362e-03 4.648e-03 / + CHEB/ -1.783e-01 2.572e-02 8.667e-03 4.960e-04 / + CHEB/ -1.184e-01 3.584e-03 3.346e-03 1.218e-03 / + +! Reaction index: Chemkin #1892; RMG #23048 +! PDep reaction: PDepNetwork #239 +! Flux pairs: C8H12O2(3601), H_rad(19); C8H12O2(3601), C8H11O2(3480); +C8H12O2(3601)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.553e+00 1.166e+00 -3.239e-01 -5.578e-02 / + CHEB/ 9.480e+00 8.088e-01 2.462e-01 1.945e-03 / + CHEB/ -6.802e-01 -1.509e-02 4.608e-02 3.117e-02 / + CHEB/ -4.028e-01 -9.741e-03 1.926e-03 8.843e-03 / + CHEB/ -2.594e-01 1.678e-02 6.096e-03 1.451e-03 / + CHEB/ -1.415e-01 -9.916e-04 1.445e-03 9.905e-04 / + +! Reaction index: Chemkin #1893; RMG #24323 +! PDep reaction: PDepNetwork #270 +! Flux pairs: C8H12O2(3525), H_rad(19); C8H12O2(3525), C8H11O2(3480); +C8H12O2(3525)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.460e+01 -1.048e+00 -3.821e-01 -3.215e-02 / + CHEB/ 1.912e+01 1.583e+00 -5.202e-02 -3.184e-02 / + CHEB/ -7.298e-01 5.167e-01 3.593e-02 -2.577e-02 / + CHEB/ -3.476e-01 1.362e-01 5.027e-02 7.878e-03 / + CHEB/ -1.820e-01 3.498e-02 2.203e-02 9.685e-03 / + CHEB/ -1.528e-01 1.344e-02 7.442e-03 -1.067e-03 / + +! Reaction index: Chemkin #1894; RMG #25580 +! PDep reaction: PDepNetwork #274 +! Flux pairs: C8H12O2(4192), H_rad(19); C8H12O2(4192), C8H11O2(3480); +C8H12O2(4192)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.741e+01 -1.726e+00 -6.079e-01 -1.152e-02 / + CHEB/ 1.875e+01 1.906e+00 4.199e-02 -2.094e-02 / + CHEB/ -9.561e-01 2.103e-01 3.716e-02 -2.570e-03 / + CHEB/ -4.734e-01 -6.336e-02 3.157e-02 3.729e-03 / + CHEB/ -1.853e-01 -1.570e-02 1.237e-02 9.337e-03 / + CHEB/ -1.003e-01 2.547e-02 -4.822e-03 3.096e-03 / + +! Reaction index: Chemkin #1895; RMG #35172 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), H2O2(28); C8H12O2(2847), C8H11O2(3480); +! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H12O2(2847)<=>H2O2(28)+C8H11O2(3480) 4.486829e+03 2.720 5.911 + +! Reaction index: Chemkin #1896; RMG #35564 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_3(8), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O2(3480)<=>C8H10O(1422)+C8H12O2(2847) 3.415300e+13 0.000 6.018 + +! Reaction index: Chemkin #1897; RMG #35571 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1422); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(3480)<=>C8H10O(1422)+C8H12O2(2847) 3.415300e+13 0.000 2.118 + +! Reaction index: Chemkin #1898; RMG #35975 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_0(2), C8H10O(1374); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H11O2(3480)<=>C8H10O(1374)+C8H12O2(2847) 3.415300e+13 0.000 2.730 + +! Reaction index: Chemkin #1899; RMG #35979 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1374); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +2BF_radical_1(4)+C8H11O2(3480)<=>C8H10O(1374)+C8H12O2(2847) 2.169000e+13 0.000 11.717 + +! Reaction index: Chemkin #1900; RMG #42656 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2847); +! Estimated from node Root_Ext-1R!H-R +C8H11O2(3480)+C8H13O2(2658)<=>C8H12O2(2847)+C8H12O2(2847) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1901; RMG #48930 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); C2H5(127), C2H4(103); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C2H5(127)+C8H11O2(3480)<=>C2H4(103)+C8H12O2(2847) 7.230000e+13 0.000 3.158 + +! Reaction index: Chemkin #1902; RMG #49034 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O2(3480)<=>C8H10O(1397)+C8H12O2(2847) 3.415300e+13 0.000 2.920 + +! Reaction index: Chemkin #1903; RMG #49035 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1397); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(3480)<=>C8H10O(1397)+C8H12O2(2847) 3.415300e+13 0.000 2.634 + +! Reaction index: Chemkin #1904; RMG #51808 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); NC3H7(175), C3H6(177); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +NC3H7(175)+C8H11O2(3480)<=>C3H6(177)+C8H12O2(2847) 3.415300e+13 0.000 2.594 + +! Reaction index: Chemkin #1905; RMG #51815 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C8H12O2(2847); IC3H7(176), C3H6(177); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(176)+C8H11O2(3480)<=>C3H6(177)+C8H12O2(2847) 4.338000e+13 0.000 11.568 + +! Reaction index: Chemkin #1906; RMG #57367 +! PDep reaction: PDepNetwork #760 +! Flux pairs: C7H12O(3335), C8H11O2(3480); CO(108), H_rad(19); +CO(108)+C7H12O(3335)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.506e+01 -2.032e+00 -1.466e-01 -4.697e-02 / + CHEB/ 2.624e+01 5.148e-01 7.400e-02 5.386e-02 / + CHEB/ 9.172e-04 1.965e-01 -5.648e-02 -2.999e-03 / + CHEB/ -4.754e-01 1.774e-01 -1.176e-02 -2.513e-03 / + CHEB/ -2.528e-01 1.082e-01 2.400e-03 -2.887e-03 / + CHEB/ -5.135e-02 4.853e-02 2.027e-03 -4.564e-03 / + +! Reaction index: Chemkin #1907; RMG #62480 +! PDep reaction: PDepNetwork #798 +! Flux pairs: C8H10O(1422), C8H11O2(3480); H2O(27), H_rad(19); +H2O(27)+C8H10O(1422)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.731e+01 -1.213e+00 -3.855e-01 -6.096e-02 / + CHEB/ 2.238e+01 1.097e+00 2.240e-01 -8.552e-03 / + CHEB/ -2.539e-01 -3.166e-02 4.455e-02 9.736e-03 / + CHEB/ -4.046e-01 -7.183e-02 1.282e-02 2.231e-02 / + CHEB/ -2.302e-01 7.847e-03 -1.652e-03 6.949e-03 / + CHEB/ -1.061e-01 3.354e-02 2.936e-03 -4.449e-03 / + +! Reaction index: Chemkin #1908; RMG #66603 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(3480), C7H12O(3335); C7H13O(10279), C8H12O2(2847); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C7H13O(10279)+C8H11O2(3480)<=>C7H12O(3335)+C8H12O2(2847) 1.810000e+13 0.000 5.258 + +! Reaction index: Chemkin #1909; RMG #90874 +! PDep reaction: PDepNetwork #1175 +! Flux pairs: C8H12O2(3499), H_rad(19); C8H12O2(3499), C8H11O2(3480); +C8H12O2(3499)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.832e+01 -5.237e-01 -3.740e-01 -4.713e-02 / + CHEB/ 1.938e+01 1.150e+00 1.290e-01 2.848e-02 / + CHEB/ -5.495e-01 1.739e-01 -5.068e-02 3.457e-02 / + CHEB/ -3.665e-01 9.622e-02 -2.740e-02 -2.230e-03 / + CHEB/ -2.034e-01 4.850e-02 1.865e-02 -8.210e-03 / + CHEB/ -1.205e-01 -6.742e-03 1.912e-02 -3.592e-03 / + +! Reaction index: Chemkin #1910; RMG #96914 +! PDep reaction: PDepNetwork #1281 +! Flux pairs: C8H11O(14), C8H11O2(3480); O2(16), O(26); +O2(16)+C8H11O(14)(+M)<=>O(26)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.261e+01 -1.518e-01 -9.492e-02 -4.287e-02 / + CHEB/ 4.116e-02 1.037e-01 6.097e-02 2.362e-02 / + CHEB/ -7.930e-03 -4.344e-03 9.615e-05 2.757e-03 / + CHEB/ 1.493e-02 2.738e-02 1.618e-02 6.421e-03 / + CHEB/ 8.847e-03 1.599e-02 1.016e-02 4.690e-03 / + CHEB/ -1.153e-03 -1.510e-03 -5.883e-04 1.105e-04 / + +! Reaction index: Chemkin #1911; RMG #96928 +! PDep reaction: PDepNetwork #1282 +! Flux pairs: C8H11O3(15), O(26); C8H11O3(15), C8H11O2(3480); +C8H11O3(15)(+M)<=>O(26)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.340e+00 9.033e-01 -1.468e-01 -2.094e-04 / + CHEB/ 2.889e+00 9.385e-01 -1.045e-02 -3.860e-02 / + CHEB/ -3.764e-01 1.700e-01 9.452e-02 -1.948e-03 / + CHEB/ -1.388e-01 -1.178e-02 4.265e-02 1.636e-02 / + CHEB/ -6.903e-02 -1.007e-02 7.804e-03 9.062e-03 / + CHEB/ -2.389e-02 -1.206e-02 -1.973e-03 3.343e-03 / + +! Reaction index: Chemkin #1912; RMG #97322 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_2(6), 2BF(1); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +2BF_radical_2(6)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 6.189024e-01 3.527 4.372 + +! Reaction index: Chemkin #1913; RMG #97323 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_1(4), 2BF(1); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +2BF_radical_1(4)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 6.189024e-01 3.527 4.372 + +! Reaction index: Chemkin #1914; RMG #97324 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_3(8), 2BF(1); +! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +2BF_radical_3(8)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 7.856017e-11 6.375 -0.460 + +! Reaction index: Chemkin #1915; RMG #97325 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_0(2), 2BF(1); +! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +2BF_radical_0(2)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 6.500000e-03 4.245 7.200 + +! Reaction index: Chemkin #1916; RMG #97326 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(10), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C8H11O(10)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1917; RMG #97327 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(12), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C8H11O(12)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1918; RMG #97328 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(14), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C8H11O(14)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1919; RMG #98009 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +H_rad(19)+C8H13O2(2658)<=>H2(23)+C8H12O2(2847) 9.040000e+11 0.000 0.000 + +! Reaction index: Chemkin #1920; RMG #98231 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2871); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(3480)+C8H13O2(2658)<=>C8H12O2(2871)+C8H12O2(2847) 3.415300e+13 0.000 4.373 + +! Reaction index: Chemkin #1921; RMG #98723 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2658), C8H12O2(2871); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+C8H13O2(2658)<=>H2O(27)+C8H12O2(2871) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1922; RMG #100963 +! PDep reaction: PDepNetwork #1284 +! Flux pairs: C8H11O2(3480), O(26); C8H11O2(3480), C8H11O(14); +C8H11O2(3480)(+M)<=>O(26)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.587e+01 1.982e+00 -1.167e-02 -5.637e-03 / + CHEB/ 5.153e+01 -3.207e-02 -2.057e-02 -9.853e-03 / + CHEB/ 3.545e-02 -2.158e-02 -1.364e-02 -6.335e-03 / + CHEB/ -1.433e-01 -9.522e-03 -5.746e-03 -2.393e-03 / + CHEB/ -1.370e-01 -1.463e-04 2.904e-04 5.145e-04 / + CHEB/ -1.180e-01 4.760e-03 3.327e-03 1.853e-03 / + +! Reaction index: Chemkin #1923; RMG #11584 +! PDep reaction: PDepNetwork #101 +! Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); +O2(16)+C6H7O(1786)(+M)<=>C6H7O3(1957)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.086e+01 1.432e+00 -1.385e-01 -8.656e-03 / + CHEB/ -1.588e+00 6.544e-01 1.306e-01 -5.111e-03 / + CHEB/ -3.017e-01 -3.942e-02 2.294e-02 1.348e-02 / + CHEB/ 6.244e-03 -4.544e-02 -1.375e-02 1.289e-04 / + CHEB/ -1.178e-02 -3.913e-03 -3.182e-03 -8.745e-04 / + CHEB/ -3.557e-02 5.334e-05 5.069e-04 3.394e-04 / +DUPLICATE + +! Reaction index: Chemkin #1924; RMG #20565 +! PDep reaction: PDepNetwork #102 +! Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); +O2(16)+C6H7O(1786)(+M)<=>C6H7O3(1957)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.299e+01 -1.334e-02 -8.733e-03 -4.426e-03 / + CHEB/ 2.165e+01 3.794e-03 1.890e-03 4.332e-04 / + CHEB/ -1.230e+00 1.215e-03 1.171e-03 9.108e-04 / + CHEB/ -3.344e-01 2.284e-03 1.407e-03 6.440e-04 / + CHEB/ -1.274e-01 -2.299e-04 -1.171e-04 -3.591e-05 / + CHEB/ -4.921e-02 -6.552e-04 -4.447e-04 -2.367e-04 / +DUPLICATE + +! Reaction index: Chemkin #1925; RMG #89403 +! PDep reaction: PDepNetwork #318 +! Flux pairs: hydroperoxyl(17), C6H7O3(1957); C6H6O(1445), C6H7O3(1957); +hydroperoxyl(17)+C6H6O(1445)(+M)<=>C6H7O3(1957)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.150e+01 1.630e+00 -2.044e-01 -6.862e-02 / + CHEB/ 1.144e+01 1.212e-01 6.073e-02 1.447e-02 / + CHEB/ 9.444e-01 5.712e-02 3.145e-02 9.987e-03 / + CHEB/ 2.015e-01 7.746e-02 3.729e-02 7.587e-03 / + CHEB/ -6.734e-02 3.735e-02 1.918e-02 5.078e-03 / + CHEB/ -9.286e-02 -6.350e-04 1.695e-03 2.382e-03 / + +! Reaction index: Chemkin #1926; RMG #70750 +! PDep reaction: PDepNetwork #918 +! Flux pairs: O2(16), C7H8O3(13179); C7H8O(7420), C7H8O3(13179); +O2(16)+C7H8O(7420)(+M)<=>C7H8O3(13179)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.886e-02 2.000e+00 -1.809e-05 -1.021e-05 / + CHEB/ 7.138e+00 -2.117e-06 -1.477e-06 -8.334e-07 / + CHEB/ -2.325e-01 1.690e-05 1.179e-05 6.656e-06 / + CHEB/ -1.674e-01 1.260e-05 8.793e-06 4.963e-06 / + CHEB/ -2.925e-02 2.042e-07 1.424e-07 8.033e-08 / + CHEB/ 2.276e-02 -5.118e-06 -3.571e-06 -2.016e-06 / + +! Reaction index: Chemkin #1927; RMG #82742 +! PDep reaction: PDepNetwork #1019 +! Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(14585); +C5H5O2(3323)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.286e+00 -5.529e-01 -4.404e-01 -6.181e-02 / + CHEB/ 6.309e+00 1.568e+00 -2.074e-02 -5.146e-02 / + CHEB/ -2.643e-01 3.288e-01 9.416e-02 1.623e-02 / + CHEB/ -2.936e-01 1.650e-02 3.514e-02 1.485e-02 / + CHEB/ -1.826e-01 -8.092e-03 1.457e-02 1.954e-04 / + CHEB/ -8.261e-02 -4.691e-03 8.494e-03 -5.647e-04 / + +! Reaction index: Chemkin #1928; RMG #82977 +! PDep reaction: PDepNetwork #1023 +! Flux pairs: C5H5O2(14491), CO(108); C5H5O2(14491), C4H5O(14585); +C5H5O2(14491)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.633e+00 4.509e-01 -6.291e-02 1.565e-03 / + CHEB/ 1.575e+01 7.219e-01 -7.443e-02 -6.412e-03 / + CHEB/ -6.868e-01 3.773e-01 -3.653e-04 -1.122e-02 / + CHEB/ -2.926e-01 1.142e-01 2.635e-02 -4.098e-03 / + CHEB/ -9.363e-02 -7.908e-04 1.634e-02 2.443e-03 / + CHEB/ -1.461e-02 -2.152e-02 2.295e-03 2.784e-03 / + +! Reaction index: Chemkin #1929; RMG #84022 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(14585); +C5H5O2(14481)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.958e+00 3.468e-01 -2.061e-01 -4.972e-02 / + CHEB/ 4.429e+00 8.837e-01 -4.335e-02 6.946e-03 / + CHEB/ -5.204e-01 4.030e-01 4.912e-02 -2.159e-03 / + CHEB/ -3.409e-01 7.669e-02 4.732e-02 1.604e-03 / + CHEB/ -1.492e-01 -2.869e-02 1.463e-02 3.970e-03 / + CHEB/ -4.441e-02 -2.787e-02 -2.308e-03 1.695e-03 / + +! Reaction index: Chemkin #1930; RMG #89626 +! PDep reaction: PDepNetwork #1170 +! Flux pairs: C5H5O2(14579), CO(108); C5H5O2(14579), C4H5O(14585); +C5H5O2(14579)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.230e+00 4.004e-01 -1.063e-01 -8.171e-03 / + CHEB/ 1.536e+01 6.901e-01 -9.105e-02 -5.444e-03 / + CHEB/ -5.625e-01 3.633e-01 1.572e-04 -1.126e-02 / + CHEB/ -2.919e-01 9.793e-02 2.499e-02 -8.251e-03 / + CHEB/ -1.044e-01 -1.436e-02 1.498e-02 -1.009e-03 / + CHEB/ -2.118e-02 -2.884e-02 1.823e-03 1.653e-03 / + +! Reaction index: Chemkin #1931; RMG #94296 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(14585); +C5H5O2(1649)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.752e+00 -8.539e-01 -3.913e-01 -6.447e-02 / + CHEB/ 4.294e+00 1.705e+00 1.340e-01 1.110e-02 / + CHEB/ -4.916e-01 4.065e-01 1.252e-01 1.235e-02 / + CHEB/ -3.965e-01 7.050e-02 3.732e-02 3.629e-03 / + CHEB/ -1.287e-01 8.786e-03 5.446e-04 -1.759e-03 / + CHEB/ -2.102e-02 -5.299e-03 -9.119e-03 -1.153e-03 / + +! Reaction index: Chemkin #1932; RMG #94858 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(14585); +C5H5O2(16623)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.914e-01 -1.748e+00 -7.033e-01 -1.187e-01 / + CHEB/ 8.673e+00 1.788e+00 9.615e-02 -1.566e-02 / + CHEB/ -4.135e-01 2.264e-01 7.558e-02 3.180e-02 / + CHEB/ -2.668e-01 -1.717e-02 1.682e-02 9.091e-03 / + CHEB/ -1.085e-01 -6.178e-03 5.489e-03 1.810e-04 / + CHEB/ -5.695e-02 7.132e-03 1.495e-03 1.186e-04 / + +! Reaction index: Chemkin #1933; RMG #102287 +! PDep reaction: PDepNetwork #1321 +! Flux pairs: C4H5O(14585), hcch(101); C4H5O(14585), CH3CO(104); +C4H5O(14585)(+M)<=>hcch(101)+CH3CO(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.321e-01 1.329e+00 -1.735e-01 -6.422e-02 / + CHEB/ 9.059e+00 1.558e-01 1.196e-01 1.945e-02 / + CHEB/ -1.430e-01 3.887e-02 -2.510e-02 3.695e-02 / + CHEB/ -1.358e-01 8.042e-02 -2.334e-02 3.832e-03 / + CHEB/ -1.121e-01 6.443e-02 7.874e-03 -8.694e-03 / + CHEB/ -6.634e-02 2.515e-02 1.569e-02 -4.592e-03 / + +! Reaction index: Chemkin #1934; RMG #57120 +! PDep reaction: PDepNetwork #743 +! Flux pairs: C7H12O(3335), NC3H7(175); C7H12O(3335), C4H5O(10382); +C7H12O(3335)(+M)<=>NC3H7(175)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.469e+01 1.474e-01 -3.093e-02 1.523e-03 / + CHEB/ 2.300e+01 2.755e-01 -5.547e-02 1.899e-03 / + CHEB/ -3.503e-01 2.245e-01 -3.927e-02 -7.261e-04 / + CHEB/ -2.012e-01 1.587e-01 -2.016e-02 -3.107e-03 / + CHEB/ -1.224e-01 9.644e-02 -4.815e-03 -3.923e-03 / + CHEB/ -7.134e-02 4.952e-02 3.547e-03 -3.058e-03 / + +! Reaction index: Chemkin #1935; RMG #82457 +! PDep reaction: PDepNetwork #1019 +! Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(10382); +C5H5O2(3323)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.520e+01 1.907e+00 -5.445e-02 -2.188e-02 / + CHEB/ 2.106e+01 2.535e-02 1.643e-02 8.290e-03 / + CHEB/ -1.094e-01 8.258e-03 2.306e-03 -1.501e-03 / + CHEB/ -1.504e-01 1.604e-02 8.737e-03 2.696e-03 / + CHEB/ -1.541e-01 1.019e-02 6.416e-03 2.921e-03 / + CHEB/ -1.002e-01 2.863e-03 1.982e-03 1.095e-03 / + +! Reaction index: Chemkin #1936; RMG #106072 +! PDep reaction: PDepNetwork #1498 +! Flux pairs: CO(108), C5H5O2(14491); C4H5O(10382), C5H5O2(14491); +CO(108)+C4H5O(10382)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.275e+01 1.733e+00 -1.646e-01 -7.305e-02 / + CHEB/ 2.212e+01 2.432e-01 1.410e-01 5.368e-02 / + CHEB/ -2.791e-01 -2.444e-02 -8.669e-03 2.027e-03 / + CHEB/ -3.509e-02 -1.480e-02 -9.566e-03 -4.326e-03 / + CHEB/ 2.515e-02 1.996e-03 5.776e-04 -4.039e-04 / + CHEB/ 1.669e-02 3.454e-03 2.155e-03 9.159e-04 / + +! Reaction index: Chemkin #1937; RMG #83976 +! PDep reaction: PDepNetwork #1079 +! Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(10382); +C5H5O2(14481)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.543e+01 1.915e+00 -5.721e-02 -3.040e-02 / + CHEB/ 2.046e+01 4.876e-02 3.240e-02 1.659e-02 / + CHEB/ -2.594e-01 -3.426e-03 -1.905e-03 -5.771e-04 / + CHEB/ -1.435e-01 4.019e-03 2.631e-03 1.308e-03 / + CHEB/ -7.807e-02 5.284e-03 3.548e-03 1.854e-03 / + CHEB/ -4.928e-02 2.187e-03 1.484e-03 7.939e-04 / + +! Reaction index: Chemkin #1938; RMG #106074 +! PDep reaction: PDepNetwork #1498 +! Flux pairs: CO(108), C5H5O2(14579); C4H5O(10382), C5H5O2(14579); +CO(108)+C4H5O(10382)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.492e+01 1.732e+00 -1.655e-01 -7.359e-02 / + CHEB/ 2.266e+01 2.397e-01 1.387e-01 5.245e-02 / + CHEB/ -9.966e-02 -2.780e-02 -1.095e-02 8.017e-04 / + CHEB/ -7.457e-03 -1.762e-02 -1.149e-02 -5.371e-03 / + CHEB/ 1.777e-02 -2.587e-04 -9.586e-04 -1.232e-03 / + CHEB/ 7.634e-03 1.710e-03 9.717e-04 2.839e-04 / + +! Reaction index: Chemkin #1939; RMG #94248 +! PDep reaction: PDepNetwork #1225 +! Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(10382); +C5H5O2(1649)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.334e+01 1.927e+00 -4.764e-02 -2.380e-02 / + CHEB/ 1.835e+01 1.427e-02 1.099e-02 6.773e-03 / + CHEB/ -4.310e-01 1.595e-03 1.666e-03 1.312e-03 / + CHEB/ -3.707e-01 2.260e-02 1.424e-02 6.497e-03 / + CHEB/ -1.262e-01 1.408e-02 8.653e-03 3.779e-03 / + CHEB/ -1.580e-02 -1.264e-03 -9.883e-04 -5.996e-04 / + +! Reaction index: Chemkin #1940; RMG #94810 +! PDep reaction: PDepNetwork #1236 +! Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(10382); +C5H5O2(16623)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.869e+01 1.692e+00 -1.846e-01 -7.713e-02 / + CHEB/ 2.269e+01 -5.377e-02 -2.112e-02 1.115e-03 / + CHEB/ -3.658e-01 -7.286e-02 -3.785e-02 -1.052e-02 / + CHEB/ -2.509e-01 -8.648e-03 -1.184e-03 2.742e-03 / + CHEB/ -1.154e-01 7.484e-03 7.227e-03 5.147e-03 / + CHEB/ -5.898e-02 2.165e-03 2.502e-03 1.921e-03 / + +! Reaction index: Chemkin #1941; RMG #102300 +! PDep reaction: PDepNetwork #1321 +! Flux pairs: C4H5O(14585), C4H5O(10382); +C4H5O(14585)(+M)<=>C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.209e+00 7.339e-01 -1.590e-01 5.368e-03 / + CHEB/ 3.265e+00 9.007e-01 -1.049e-01 -3.056e-02 / + CHEB/ -2.077e-01 3.126e-01 2.360e-02 -1.635e-02 / + CHEB/ -1.148e-01 9.308e-02 2.162e-02 3.324e-03 / + CHEB/ -7.826e-02 5.016e-02 5.084e-03 3.899e-03 / + CHEB/ -5.654e-02 3.365e-02 2.865e-03 4.919e-04 / + +! Reaction index: Chemkin #1942; RMG #102503 +! PDep reaction: PDepNetwork #1332 +! Flux pairs: C4H5O(10382), hcch(101); C4H5O(10382), CH3CO(104); +C4H5O(10382)(+M)<=>hcch(101)+CH3CO(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.003e+00 -2.066e-01 -2.947e-01 -4.347e-02 / + CHEB/ 1.438e+01 7.317e-01 9.559e-03 1.005e-02 / + CHEB/ -3.262e-01 2.499e-01 -2.798e-02 9.752e-03 / + CHEB/ -1.581e-01 1.056e-01 1.721e-03 -7.026e-03 / + CHEB/ -4.499e-02 4.291e-02 1.983e-02 -4.425e-03 / + CHEB/ -8.534e-03 1.180e-02 1.391e-02 1.203e-03 / + +! Reaction index: Chemkin #1943; RMG #102598 +! PDep reaction: PDepNetwork #1333 +! Flux pairs: O2(16), C4H5O3(17401); C4H5O(10382), C4H5O3(17401); +O2(16)+C4H5O(10382)(+M)<=>C4H5O3(17401)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.114e+01 9.780e-01 -1.467e-01 -5.887e-04 / + CHEB/ -1.191e+00 8.531e-01 2.976e-02 -3.057e-02 / + CHEB/ -4.562e-01 1.683e-01 7.229e-02 4.757e-03 / + CHEB/ -1.834e-01 2.202e-02 2.535e-02 9.425e-03 / + CHEB/ -6.371e-02 -1.521e-02 7.297e-03 4.651e-03 / + CHEB/ -5.062e-03 -2.449e-02 -1.272e-03 2.326e-03 / + +! Reaction index: Chemkin #1944; RMG #103954 +! PDep reaction: PDepNetwork #1371 +! Flux pairs: C2H4(103), C4H5-N(188); hcch(101), H_rad(19); +hcch(101)+C2H4(103)(+M)<=>H_rad(19)+C4H5-N(188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.956e+01 -2.977e-01 -1.660e-01 -5.751e-02 / + CHEB/ 2.418e+01 2.225e-01 1.117e-01 2.695e-02 / + CHEB/ 2.734e-01 4.397e-02 3.010e-02 1.501e-02 / + CHEB/ 2.324e-02 4.397e-03 5.137e-03 4.508e-03 / + CHEB/ -2.147e-02 -2.277e-03 -6.883e-04 5.019e-04 / + CHEB/ -1.777e-02 -2.024e-03 -1.190e-03 -4.057e-04 / + +! Reaction index: Chemkin #1945; RMG #103986 +! PDep reaction: PDepNetwork #1393 +! Flux pairs: C6H8O(1809), C6H8O(1955); CO(108), CO(108); +CO(108)+C6H8O(1809)(+M)<=>CO(108)+C6H8O(1955)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.330e+01 -9.780e-02 -5.870e-02 -2.462e-02 / + CHEB/ 5.054e+01 7.891e-02 4.165e-02 1.180e-02 / + CHEB/ 4.683e-01 -3.280e-02 -1.744e-02 -5.154e-03 / + CHEB/ 9.872e-02 2.287e-03 1.350e-03 5.903e-04 / + CHEB/ 1.825e-02 4.421e-03 2.368e-03 7.178e-04 / + CHEB/ -5.680e-04 2.165e-03 1.441e-03 7.092e-04 / + +! Reaction index: Chemkin #1946; RMG #72024 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(13282); +C8H11O(7414)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.993e+00 -1.032e+00 -2.784e-01 4.307e-02 / + CHEB/ 1.171e+01 1.146e+00 -1.630e-01 -4.015e-02 / + CHEB/ -3.370e-01 5.667e-01 1.225e-02 -4.133e-02 / + CHEB/ -2.475e-01 3.023e-01 3.277e-02 -1.797e-02 / + CHEB/ -1.148e-01 1.527e-01 2.805e-02 -6.751e-03 / + CHEB/ -6.252e-02 5.204e-02 2.282e-02 -5.160e-04 / + +! Reaction index: Chemkin #1947; RMG #72130 +! PDep reaction: PDepNetwork #29 +! Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(13282); +2BF_radical_0(2)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.539e+01 -3.230e+00 -1.391e+00 -8.534e-02 / + CHEB/ 1.794e+01 2.873e+00 3.769e-01 -1.031e-01 / + CHEB/ -6.106e-01 7.127e-01 2.499e-01 -8.494e-03 / + CHEB/ -3.127e-01 4.040e-01 1.065e-01 -2.147e-03 / + CHEB/ -1.012e-01 1.335e-01 4.011e-02 2.883e-03 / + CHEB/ -8.203e-02 -3.360e-02 1.475e-02 6.938e-03 / + +! Reaction index: Chemkin #1948; RMG #72163 +! PDep reaction: PDepNetwork #30 +! Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(13282); +2BF_radical_1(4)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.658e+01 -3.187e+00 -1.280e+00 -8.967e-02 / + CHEB/ 1.754e+01 2.997e+00 3.687e-01 -9.110e-02 / + CHEB/ -5.266e-01 6.333e-01 2.028e-01 -2.470e-03 / + CHEB/ -2.397e-01 3.809e-01 9.689e-02 -8.526e-04 / + CHEB/ -1.390e-01 1.704e-01 4.550e-02 2.893e-03 / + CHEB/ -1.204e-01 -8.990e-03 1.685e-02 4.769e-03 / + +! Reaction index: Chemkin #1949; RMG #72196 +! PDep reaction: PDepNetwork #31 +! Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(13282); +2BF_radical_2(6)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.478e+01 -3.955e+00 -9.839e-01 -1.174e-02 / + CHEB/ 1.715e+01 2.965e+00 1.072e-01 -8.797e-02 / + CHEB/ -6.871e-01 8.337e-01 1.331e-01 -1.668e-02 / + CHEB/ -3.107e-01 4.358e-01 6.248e-02 9.933e-04 / + CHEB/ -1.194e-01 1.891e-01 2.916e-02 -6.596e-03 / + CHEB/ -9.547e-02 8.291e-03 1.821e-02 -4.947e-03 / + +! Reaction index: Chemkin #1950; RMG #72229 +! PDep reaction: PDepNetwork #32 +! Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(13282); +2BF_radical_3(8)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.054e+01 -4.059e+00 -1.157e+00 -6.408e-02 / + CHEB/ 2.228e+01 3.315e+00 1.747e-01 -8.782e-02 / + CHEB/ -6.191e-01 7.758e-01 2.041e-01 -1.116e-02 / + CHEB/ -1.727e-01 3.108e-01 1.051e-01 2.669e-03 / + CHEB/ -3.943e-02 1.173e-01 2.522e-02 5.596e-03 / + CHEB/ -9.324e-02 5.254e-03 -8.273e-04 3.406e-03 / + +! Reaction index: Chemkin #1951; RMG #72262 +! PDep reaction: PDepNetwork #33 +! Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(13282); +C8H11O(10)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.534e+00 -2.378e+00 -1.197e+00 -1.146e-01 / + CHEB/ 1.213e+01 2.641e+00 3.359e-01 -8.495e-02 / + CHEB/ -6.041e-01 5.466e-01 2.392e-01 8.911e-03 / + CHEB/ -2.307e-01 2.982e-01 1.035e-01 7.332e-03 / + CHEB/ -2.033e-02 1.172e-01 3.816e-02 2.352e-03 / + CHEB/ -5.930e-02 -1.896e-02 1.368e-02 5.447e-03 / + +! Reaction index: Chemkin #1952; RMG #72295 +! PDep reaction: PDepNetwork #34 +! Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(13282); +C8H11O(12)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.820e+00 -2.197e+00 -1.291e+00 -1.440e-01 / + CHEB/ 1.058e+01 2.433e+00 4.281e-01 -6.950e-02 / + CHEB/ -2.325e-01 4.104e-01 1.657e-01 2.816e-03 / + CHEB/ -1.530e-01 3.099e-01 1.052e-01 5.068e-03 / + CHEB/ -1.582e-01 1.473e-01 5.662e-02 6.939e-03 / + CHEB/ -1.355e-01 -5.081e-03 1.649e-02 6.145e-03 / + +! Reaction index: Chemkin #1953; RMG #72328 +! PDep reaction: PDepNetwork #35 +! Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(13282); +C8H11O(14)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.675e+00 -3.138e+00 -1.181e+00 -2.679e-02 / + CHEB/ 1.054e+01 2.717e+00 2.044e-01 -1.185e-01 / + CHEB/ -5.352e-01 7.139e-01 2.042e-01 -2.978e-02 / + CHEB/ -2.851e-01 3.817e-01 9.640e-02 -5.880e-03 / + CHEB/ -1.619e-01 1.423e-01 4.098e-02 2.539e-03 / + CHEB/ -1.162e-01 -1.380e-02 1.931e-02 6.248e-03 / + +! Reaction index: Chemkin #1954; RMG #72361 +! PDep reaction: PDepNetwork #124 +! Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(13282); +C8H11O(1442)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.569e+01 -4.249e+00 -1.081e+00 -7.534e-03 / + CHEB/ 1.790e+01 3.101e+00 1.485e-01 -1.019e-01 / + CHEB/ -5.250e-01 8.642e-01 1.421e-01 -1.821e-02 / + CHEB/ -2.879e-01 4.584e-01 6.458e-02 -2.714e-03 / + CHEB/ -1.609e-01 1.934e-01 3.192e-02 -4.085e-03 / + CHEB/ -1.307e-01 6.791e-03 1.959e-02 -2.172e-03 / + +! Reaction index: Chemkin #1955; RMG #72394 +! PDep reaction: PDepNetwork #125 +! Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(13282); +C8H11O(1433)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.446e+01 -4.440e+00 -1.227e+00 -6.709e-02 / + CHEB/ 1.666e+01 3.195e+00 1.910e-01 -8.922e-02 / + CHEB/ -6.951e-01 9.048e-01 1.682e-01 -1.096e-02 / + CHEB/ -2.596e-01 4.858e-01 8.347e-02 1.604e-03 / + CHEB/ -9.615e-02 1.854e-01 3.252e-02 -3.586e-03 / + CHEB/ -1.024e-01 -9.344e-03 1.466e-02 -2.703e-03 / + +! Reaction index: Chemkin #1956; RMG #72427 +! PDep reaction: PDepNetwork #139 +! Flux pairs: C5H5O(1326), C7H8O(13282); C3H6(177), R1_44(40); +C3H6(177)+C5H5O(1326)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.545e+01 -4.681e+00 -1.180e+00 -9.638e-02 / + CHEB/ 1.581e+01 3.022e+00 3.975e-01 -7.529e-02 / + CHEB/ -3.918e-01 5.340e-01 1.978e-01 -6.275e-03 / + CHEB/ -9.380e-02 3.086e-01 1.002e-01 4.126e-03 / + CHEB/ -1.008e-02 1.188e-01 4.270e-02 7.266e-03 / + CHEB/ -6.023e-02 -3.297e-02 1.107e-02 5.988e-03 / + +! Reaction index: Chemkin #1957; RMG #72460 +! PDep reaction: PDepNetwork #800 +! Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(13282); +C8H11O(1346)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.120e+00 -2.559e+00 -1.005e+00 -2.220e-02 / + CHEB/ 5.291e+00 2.621e+00 1.451e-01 -1.160e-01 / + CHEB/ -2.991e-01 6.050e-01 1.880e-01 -2.316e-02 / + CHEB/ -1.614e-01 3.094e-01 1.049e-01 -7.015e-03 / + CHEB/ -9.714e-02 1.165e-01 5.114e-02 4.515e-03 / + CHEB/ -7.471e-02 -1.480e-02 2.055e-02 8.403e-03 / + +! Reaction index: Chemkin #1958; RMG #72493 +! PDep reaction: PDepNetwork #805 +! Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(13282); +C8H11O(1730)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.587e+00 -2.272e+00 -9.382e-01 -3.927e-02 / + CHEB/ 4.321e+00 2.687e+00 2.056e-01 -1.024e-01 / + CHEB/ -4.358e-01 5.951e-01 2.041e-01 -7.757e-03 / + CHEB/ -1.416e-01 2.871e-01 1.038e-01 1.547e-03 / + CHEB/ -3.256e-02 1.026e-01 4.376e-02 5.624e-03 / + CHEB/ -5.017e-02 -2.037e-02 1.440e-02 6.259e-03 / + +! Reaction index: Chemkin #1959; RMG #72526 +! PDep reaction: PDepNetwork #806 +! Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(13282); +C8H11O(3608)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.786e+00 -2.064e+00 -8.573e-01 7.083e-03 / + CHEB/ 4.631e+00 2.233e+00 6.756e-02 -1.165e-01 / + CHEB/ -1.875e-01 6.431e-01 1.800e-01 -3.319e-02 / + CHEB/ -1.693e-01 2.932e-01 1.075e-01 -7.673e-03 / + CHEB/ -9.341e-02 1.088e-01 5.062e-02 6.151e-03 / + CHEB/ -6.256e-02 -5.927e-03 2.270e-02 9.382e-03 / + +! Reaction index: Chemkin #1960; RMG #72559 +! PDep reaction: PDepNetwork #913 +! Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(13282); +C8H11O(3731)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.822e+00 -1.734e+00 -5.808e-01 4.485e-02 / + CHEB/ 4.122e+00 2.021e+00 -1.223e-01 -1.132e-01 / + CHEB/ -1.772e-01 6.026e-01 1.557e-01 -4.580e-02 / + CHEB/ -1.899e-01 2.399e-01 9.285e-02 -4.998e-03 / + CHEB/ -4.524e-02 9.581e-02 4.178e-02 4.161e-03 / + CHEB/ -2.813e-02 8.939e-03 1.814e-02 7.467e-03 / + +! Reaction index: Chemkin #1961; RMG #72642 +! PDep reaction: PDepNetwork #926 +! Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(13282); +C8H11O(8514)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.685e+00 3.273e-01 -8.873e-02 5.686e-03 / + CHEB/ 1.216e+01 5.083e-01 -1.117e-01 -4.942e-03 / + CHEB/ -3.397e-01 3.180e-01 -4.442e-02 -1.284e-02 / + CHEB/ -1.933e-01 1.787e-01 -6.308e-03 -1.330e-02 / + CHEB/ -1.114e-01 9.419e-02 7.956e-03 -9.363e-03 / + CHEB/ -6.009e-02 4.234e-02 1.160e-02 -4.805e-03 / + +! Reaction index: Chemkin #1962; RMG #86317 +! PDep reaction: PDepNetwork #1110 +! Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(13282); +C8H11O(13262)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.809e+00 -9.889e-01 -2.392e-01 1.797e-02 / + CHEB/ 1.260e+01 1.357e+00 -1.973e-01 -3.655e-02 / + CHEB/ -3.527e-01 5.502e-01 2.992e-02 -3.967e-02 / + CHEB/ -2.051e-01 1.713e-01 5.881e-02 -6.777e-03 / + CHEB/ -8.547e-02 8.813e-02 2.265e-02 4.959e-03 / + CHEB/ -7.032e-02 6.291e-02 8.668e-03 4.085e-05 / + +! Reaction index: Chemkin #1963; RMG #102603 +! PDep reaction: PDepNetwork #1333 +! Flux pairs: O2(16), C4H5O3(17405); C4H5O(10382), C4H5O3(17405); +O2(16)+C4H5O(10382)(+M)<=>C4H5O3(17405)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.445e+00 -1.272e-01 -3.269e-01 9.931e-03 / + CHEB/ -9.710e-01 1.360e+00 6.939e-02 -6.121e-02 / + CHEB/ -4.652e-01 3.198e-01 7.401e-02 3.269e-03 / + CHEB/ -7.699e-02 6.795e-02 1.830e-02 7.265e-03 / + CHEB/ 3.484e-03 -1.354e-02 8.546e-03 3.149e-03 / + CHEB/ -1.329e-02 -9.519e-03 -1.239e-03 7.539e-04 / + +! Reaction index: Chemkin #1964; RMG #103405 +! PDep reaction: PDepNetwork #1363 +! Flux pairs: C4H5O3(17401), C4H5O3(17405); +C4H5O3(17401)(+M)<=>C4H5O3(17405)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.851e+00 7.678e-01 -5.074e-02 -1.508e-02 / + CHEB/ 1.620e+00 1.150e+00 -1.325e-02 -4.088e-02 / + CHEB/ -7.266e-01 5.664e-01 4.433e-02 -2.293e-02 / + CHEB/ -3.642e-01 2.067e-01 2.923e-02 -2.501e-03 / + CHEB/ -1.504e-01 6.321e-02 5.348e-03 2.051e-03 / + CHEB/ -5.725e-02 2.445e-02 -6.702e-03 1.117e-03 / + +! Reaction index: Chemkin #1965; RMG #105545 +! PDep reaction: PDepNetwork #228 +! Flux pairs: C5H5O(1326), CdCCdCCJdO(406); R1_44(40), R1_44(40); +R1_44(40)+C5H5O(1326)(+M)<=>R1_44(40)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.969e-01 -1.146e+00 -2.595e-01 -2.238e-02 / + CHEB/ 8.603e+00 6.231e-01 -2.579e-02 -2.856e-02 / + CHEB/ -1.581e-01 1.077e-01 7.369e-02 8.149e-03 / + CHEB/ -4.199e-01 -2.151e-02 2.740e-02 1.421e-02 / + CHEB/ -2.526e-01 -4.839e-02 -3.933e-03 8.293e-03 / + CHEB/ -1.089e-01 -9.936e-03 -6.511e-03 -5.682e-04 / + +! Reaction index: Chemkin #1966; RMG #105779 +! Template reaction: Disproportionation +! Flux pairs: H_rad(19), H2(23); C8H13O2(2692), C8H12O2(3210); +! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +H_rad(19)+C8H13O2(2692)<=>H2(23)+C8H12O2(3210) 2.000000e+13 0.000 0.328 + +! Reaction index: Chemkin #1967; RMG #105780 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); H_rad(19), H2(23); +! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +H_rad(19)+C8H13O2(2841)<=>H2(23)+C8H12O2(3210) 2.000000e+13 0.000 0.376 + +! Reaction index: Chemkin #1968; RMG #105862 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(1786)+C8H13O2(2692)<=>C6H8O(1809)+C8H12O2(3210) 2.855610e+13 -0.375 2.591 + +! Reaction index: Chemkin #1969; RMG #105863 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C6H7O(1325)+C8H13O2(2692)<=>C6H8O(1809)+C8H12O2(3210) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1970; RMG #105867 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(1786)+C8H13O2(2841)<=>C6H8O(1809)+C8H12O2(3210) 2.855610e+13 -0.375 2.737 + +! Reaction index: Chemkin #1971; RMG #105868 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C6H7O(1325)+C8H13O2(2841)<=>C6H8O(1809)+C8H12O2(3210) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1972; RMG #105923 +! Template reaction: Disproportionation +! Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1786), C6H8O(1809); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(1786)+C7H13O(10279)<=>C6H8O(1809)+C7H12O(3335) 2.855610e+13 -0.375 2.256 + +! Reaction index: Chemkin #1973; RMG #105924 +! Template reaction: Disproportionation +! Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1325), C6H8O(1809); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C6H7O(1325)+C7H13O(10279)<=>C6H8O(1809)+C7H12O(3335) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1974; RMG #106077 +! PDep reaction: PDepNetwork #1498 +! Flux pairs: C4H5O(10382), C5H5O(1347); CO(108), O(26); +CO(108)+C4H5O(10382)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.255e+01 -1.142e-03 -7.949e-04 -4.469e-04 / + CHEB/ 3.794e+01 -3.707e-05 -2.545e-05 -1.390e-05 / + CHEB/ -2.847e-01 1.212e-03 8.435e-04 4.738e-04 / + CHEB/ 6.220e-03 1.382e-04 9.588e-05 5.355e-05 / + CHEB/ 4.227e-02 -2.283e-04 -1.588e-04 -8.900e-05 / + CHEB/ -8.559e-03 7.372e-05 5.136e-05 2.890e-05 / + +! Reaction index: Chemkin #1975; RMG #106078 +! PDep reaction: PDepNetwork #1498 +! Flux pairs: C4H5O(10382), C4H5O(14585); CO(108), CO(108); +CO(108)+C4H5O(10382)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.078e+01 -2.524e-01 -1.559e-01 -6.934e-02 / + CHEB/ 2.325e+01 2.455e-01 1.436e-01 5.585e-02 / + CHEB/ -1.239e-01 -2.714e-02 -1.040e-02 1.264e-03 / + CHEB/ -1.148e-01 -1.546e-02 -1.023e-02 -4.878e-03 / + CHEB/ -7.860e-02 2.022e-03 5.631e-04 -4.577e-04 / + CHEB/ -5.058e-02 3.229e-03 2.062e-03 9.232e-04 / + +! Reaction index: Chemkin #1976; RMG #106079 +! PDep reaction: PDepNetwork #1498 +! Flux pairs: C4H5O(10382), C5H5O(1326); CO(108), O(26); +CO(108)+C4H5O(10382)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.595e+01 -1.894e-02 -1.300e-02 -7.109e-03 / + CHEB/ 3.115e+01 1.394e-02 9.575e-03 5.235e-03 / + CHEB/ 1.797e-01 -2.645e-03 -1.732e-03 -8.620e-04 / + CHEB/ -2.470e-01 2.435e-03 1.667e-03 9.052e-04 / + CHEB/ -1.723e-01 2.822e-03 1.930e-03 1.047e-03 / + CHEB/ -4.708e-02 8.622e-04 5.759e-04 2.995e-04 / + +! Reaction index: Chemkin #1977; RMG #106292 +! PDep reaction: PDepNetwork #191 +! Flux pairs: C6H6O(1445), hcch(101); C6H6O(1445), P3-2(60); +C6H6O(1445)(+M)<=>hcch(101)+P3-2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.809e+01 8.952e-01 -2.726e-01 -3.149e-03 / + CHEB/ 3.457e+01 7.024e-01 8.068e-02 -5.832e-02 / + CHEB/ -1.010e-01 2.561e-01 3.323e-02 -1.012e-02 / + CHEB/ -1.779e-01 -2.323e-02 2.944e-02 1.493e-02 / + CHEB/ -8.581e-02 -6.134e-02 1.611e-02 9.307e-03 / + CHEB/ -3.312e-02 -9.274e-03 -6.463e-03 3.361e-03 / + +! Reaction index: Chemkin #1978; RMG #106335 +! PDep reaction: PDepNetwork #1461 +! Flux pairs: C3H6(177), C4H5-N(188); hcch(101), R1_44(40); +hcch(101)+C3H6(177)(+M)<=>R1_44(40)+C4H5-N(188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.745e+01 -4.210e-01 -2.117e-01 -5.577e-02 / + CHEB/ 2.258e+01 3.076e-01 1.308e-01 1.307e-02 / + CHEB/ 2.903e-01 6.726e-02 4.379e-02 1.844e-02 / + CHEB/ 8.866e-03 8.643e-03 9.902e-03 7.909e-03 / + CHEB/ -3.064e-02 -2.282e-03 2.880e-04 1.862e-03 / + CHEB/ -2.171e-02 -2.291e-03 -1.246e-03 -1.923e-04 / + +! Reaction index: Chemkin #1979; RMG #56309 +! PDep reaction: PDepNetwork #740 +! Flux pairs: C7H13O(10279), NC3H7(175); C7H13O(10279), C4H6O(10309); +C7H13O(10279)(+M)<=>NC3H7(175)+C4H6O(10309)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.262e+00 2.415e-01 -7.085e-02 7.255e-03 / + CHEB/ 1.347e+01 4.243e-01 -1.155e-01 7.286e-03 / + CHEB/ -2.658e-01 2.909e-01 -5.975e-02 -5.909e-03 / + CHEB/ -1.696e-01 1.606e-01 -1.315e-02 -1.262e-02 / + CHEB/ -3.425e-02 7.789e-02 6.792e-03 -1.026e-02 / + CHEB/ -4.985e-02 3.940e-02 7.992e-03 -4.712e-03 / + +! Reaction index: Chemkin #1980; RMG #57136 +! PDep reaction: PDepNetwork #743 +! Flux pairs: C7H12O(3335), C3H6(177); C7H12O(3335), C4H6O(10309); +C7H12O(3335)(+M)<=>C3H6(177)+C4H6O(10309)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.240e+01 9.088e-02 -1.903e-02 6.701e-04 / + CHEB/ 1.735e+01 1.736e-01 -3.551e-02 9.657e-04 / + CHEB/ 1.230e-01 1.510e-01 -2.867e-02 2.171e-05 / + CHEB/ -3.646e-02 1.193e-01 -1.950e-02 -1.054e-03 / + CHEB/ -6.010e-02 8.497e-02 -1.038e-02 -1.806e-03 / + CHEB/ -5.032e-02 5.394e-02 -3.176e-03 -1.986e-03 / + +! Reaction index: Chemkin #1981; RMG #102567 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_2(6), 2BF(1); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +C4H6O(10309)+2BF_radical_2(6)<=>C4H5O(10382)+2BF(1) 6.189024e-01 3.527 4.372 + +! Reaction index: Chemkin #1982; RMG #102568 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_1(4), 2BF(1); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +C4H6O(10309)+2BF_radical_1(4)<=>C4H5O(10382)+2BF(1) 6.189024e-01 3.527 4.372 + +! Reaction index: Chemkin #1983; RMG #102569 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_3(8), 2BF(1); +! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C4H6O(10309)+2BF_radical_3(8)<=>C4H5O(10382)+2BF(1) 7.856017e-11 6.375 -0.460 + +! Reaction index: Chemkin #1984; RMG #102570 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_0(2), 2BF(1); +! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +C4H6O(10309)+2BF_radical_0(2)<=>C4H5O(10382)+2BF(1) 6.500000e-03 4.245 7.200 + +! Reaction index: Chemkin #1985; RMG #102571 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(10), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C4H6O(10309)+C8H11O(10)<=>C4H5O(10382)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1986; RMG #102572 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(12), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C4H6O(10309)+C8H11O(12)<=>C4H5O(10382)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1987; RMG #102573 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(14), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C4H6O(10309)+C8H11O(14)<=>C4H5O(10382)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1988; RMG #104690 +! Template reaction: H_Abstraction +! Flux pairs: C4H5O(10382), C4H6O(10309); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C4H5O(10382)<=>O2(16)+C4H6O(10309) 2.998541e-04 4.539 18.834 + +! Reaction index: Chemkin #1989; RMG #105898 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); R1_44(40), P1_44(41); +! From training reaction 693 used for O/H/OneDeC;C_methyl +! Exact match found for rate rule [O/H/OneDeC;C_methyl] +! Euclidian distance = 0 +! family: H_Abstraction +R1_44(40)+C4H6O(10309)<=>P1_44(41)+C4H5O(10382) 8.200000e+05 1.870 6.620 + +! Reaction index: Chemkin #1990; RMG #106025 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1786), C6H8O(1809); +! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C4H6O(10309)+C6H7O(1786)<=>C4H5O(10382)+C6H8O(1809) 7.856017e-11 6.375 -0.460 + +! Reaction index: Chemkin #1991; RMG #106026 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1325), C6H8O(1809); +! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +C4H6O(10309)+C6H7O(1325)<=>C4H5O(10382)+C6H8O(1809) 6.500000e-03 4.245 7.200 + +! Reaction index: Chemkin #1992; RMG #106807 +! PDep reaction: PDepNetwork #1508 +! Flux pairs: C4H6O(10309), H_rad(19); C4H6O(10309), C4H5O(10382); +C4H6O(10309)(+M)<=>H_rad(19)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.805e+01 5.425e-01 -1.873e-01 3.740e-02 / + CHEB/ 2.415e+01 5.626e-01 -1.006e-01 -2.229e-02 / + CHEB/ -2.637e-01 1.777e-01 2.463e-02 -2.377e-02 / + CHEB/ -1.152e-01 1.578e-02 3.776e-02 -2.053e-03 / + CHEB/ -5.755e-02 -1.205e-02 1.669e-02 7.222e-03 / + CHEB/ -3.954e-02 -8.120e-04 2.243e-03 4.747e-03 / + +! Reaction index: Chemkin #1993; RMG #106960 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C4H5O(10382), C4H6O(10309); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +C4H5O(10382)+PB8(20)<=>C4H6O(10309)+2BF(1) 1.707650e+13 0.000 0.374 + +! Reaction index: Chemkin #1994; RMG #106964 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C4H5O(10382), C4H6O(10309); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H5O(10382)+PB9(21)<=>C4H6O(10309)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1995; RMG #106968 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C4H5O(10382), C4H6O(10309); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H5O(10382)+PB10(22)<=>C4H6O(10309)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1996; RMG #106972 +! Template reaction: Disproportionation +! Flux pairs: C8H13O(1335), 2BF(1); C4H5O(10382), C4H6O(10309); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +C4H5O(10382)+C8H13O(1335)<=>C4H6O(10309)+2BF(1) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #1997; RMG #107349 +! PDep reaction: PDepNetwork #1511 +! Flux pairs: C4H6O(10309), C4H5O3(17401); O2(16), H_rad(19); +O2(16)+C4H6O(10309)(+M)<=>H_rad(19)+C4H5O3(17401)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.703e+01 -5.625e-03 -3.871e-03 -2.127e-03 / + CHEB/ 2.226e+01 5.345e-03 3.657e-03 1.986e-03 / + CHEB/ 9.883e-02 5.634e-04 4.083e-04 2.469e-04 / + CHEB/ 1.032e-02 -5.528e-04 -3.800e-04 -2.083e-04 / + CHEB/ -4.023e-03 -5.932e-05 -4.345e-05 -2.675e-05 / + CHEB/ -8.930e-03 8.916e-05 6.122e-05 3.347e-05 / + +! Reaction index: Chemkin #1998; RMG #107512 +! PDep reaction: PDepNetwork #1511 +! Flux pairs: C4H6O(10309), C4H5O3(17405); O2(16), H_rad(19); +O2(16)+C4H6O(10309)(+M)<=>H_rad(19)+C4H5O3(17405)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.117e+01 -4.880e-02 -3.256e-02 -1.683e-02 / + CHEB/ 1.492e+01 5.521e-02 3.641e-02 1.836e-02 / + CHEB/ 8.117e-04 -4.249e-03 -2.310e-03 -6.383e-04 / + CHEB/ -1.296e-02 -2.907e-03 -2.016e-03 -1.115e-03 / + CHEB/ -7.722e-03 -5.045e-04 -3.893e-04 -2.590e-04 / + CHEB/ -9.838e-03 1.499e-04 9.634e-05 4.492e-05 / + +! Reaction index: Chemkin #1999; RMG #107975 +! Template reaction: H_Abstraction +! Flux pairs: C4H6O(10309), C4H5O(10382); hydroperoxyl(17), H2O2(28); +! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C4H6O(10309)<=>H2O2(28)+C4H5O(10382) 4.486829e+03 2.720 5.911 + +! Reaction index: Chemkin #2000; RMG #106996 +! PDep reaction: PDepNetwork #1514 +! Flux pairs: O2(16), C4H5O5(18665); C4H5O3(17405), C4H5O5(18665); +O2(16)+C4H5O3(17405)(+M)<=>C4H5O5(18665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.191e+01 7.255e-01 -1.544e-01 1.156e-03 / + CHEB/ -7.814e-01 7.808e-01 -6.803e-02 -4.266e-02 / + CHEB/ -2.388e-01 1.851e-01 3.215e-02 -1.695e-02 / + CHEB/ -3.327e-02 1.105e-03 1.810e-02 2.098e-03 / + CHEB/ -1.175e-02 7.117e-04 3.958e-03 1.462e-03 / + CHEB/ -2.402e-02 1.403e-02 5.146e-03 -6.322e-04 / + +! Reaction index: Chemkin #2001; RMG #105464 +! PDep reaction: PDepNetwork #1333 +! Flux pairs: C4H5O(10382), C4H4O3(18324); O2(16), H_rad(19); +O2(16)+C4H5O(10382)(+M)<=>H_rad(19)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.517e-02 -4.356e-01 -2.426e-01 -8.535e-02 / + CHEB/ 5.669e+00 3.772e-01 1.982e-01 5.789e-02 / + CHEB/ 3.463e-01 1.863e-02 1.409e-02 8.934e-03 / + CHEB/ 9.254e-02 -3.891e-03 -3.023e-04 1.620e-03 / + CHEB/ 8.113e-03 -1.496e-02 -5.503e-03 3.273e-04 / + CHEB/ 1.632e-03 2.639e-03 3.653e-05 -1.082e-03 / + +! Reaction index: Chemkin #2002; RMG #105481 +! PDep reaction: PDepNetwork #1363 +! Flux pairs: C4H5O3(17401), H_rad(19); C4H5O3(17401), C4H4O3(18324); +C4H5O3(17401)(+M)<=>H_rad(19)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.705e+00 1.494e+00 -2.764e-01 -9.251e-02 / + CHEB/ 1.004e+01 3.847e-01 1.999e-01 5.609e-02 / + CHEB/ 5.647e-02 6.081e-02 3.331e-02 1.222e-02 / + CHEB/ -8.607e-02 7.302e-03 5.051e-03 2.895e-03 / + CHEB/ -6.530e-02 -2.108e-02 -6.924e-03 1.336e-03 / + CHEB/ -2.098e-03 4.762e-04 -6.338e-04 -9.221e-04 / + +! Reaction index: Chemkin #2003; RMG #105571 +! PDep reaction: PDepNetwork #1459 +! Flux pairs: C4H5O3(17405), H_rad(19); C4H5O3(17405), C4H4O3(18324); +C4H5O3(17405)(+M)<=>H_rad(19)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.976e+00 1.656e+00 -1.815e-01 -5.497e-02 / + CHEB/ 1.494e+01 1.974e-01 9.679e-02 2.165e-02 / + CHEB/ 7.780e-02 6.139e-02 3.018e-02 7.583e-03 / + CHEB/ 4.579e-02 -3.084e-03 -4.679e-04 1.118e-03 / + CHEB/ 4.778e-02 -2.103e-02 -7.890e-03 1.941e-04 / + CHEB/ -7.242e-03 6.770e-03 2.553e-03 -9.426e-05 / + +! Reaction index: Chemkin #2004; RMG #106976 +! Template reaction: Disproportionation +! Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C4H5O3(17405)<=>hydroperoxyl(17)+C4H4O3(18324) 3.778032e+10 0.509 0.000 + +! Reaction index: Chemkin #2005; RMG #107001 +! PDep reaction: PDepNetwork #1514 +! Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); +O2(16)+C4H5O3(17405)(+M)<=>hydroperoxyl(17)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.965e+00 -6.115e-01 -2.315e-01 -2.850e-02 / + CHEB/ 3.306e+00 5.021e-01 1.187e-01 -3.595e-02 / + CHEB/ 2.990e-01 -5.042e-02 1.295e-02 1.662e-02 / + CHEB/ 8.595e-02 -4.658e-02 -1.823e-02 9.723e-04 / + CHEB/ 4.165e-02 1.357e-02 5.857e-04 -3.002e-03 / + CHEB/ 1.701e-02 2.122e-02 9.800e-03 1.377e-03 / + +! Reaction index: Chemkin #2006; RMG #108800 +! PDep reaction: PDepNetwork #1534 +! Flux pairs: hydroperoxyl(17), C4H5O5(18665); C4H4O3(18324), C4H5O5(18665); +hydroperoxyl(17)+C4H4O3(18324)(+M)<=>C4H5O5(18665)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.351e+00 1.266e+00 -2.564e-01 -1.861e-02 / + CHEB/ 3.404e+00 5.033e-01 9.657e-02 -4.710e-02 / + CHEB/ 1.577e-01 1.261e-02 3.015e-02 1.094e-02 / + CHEB/ 8.506e-02 -2.425e-02 -5.247e-03 4.026e-03 / + CHEB/ -1.657e-03 1.471e-02 1.209e-03 -2.081e-03 / + CHEB/ -3.441e-02 2.113e-02 8.003e-03 9.189e-05 / + +! Reaction index: Chemkin #2007; RMG #108102 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+2BF_radical_2(6)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2008; RMG #108106 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+2BF_radical_1(4)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2009; RMG #108110 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+2BF_radical_3(8)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2010; RMG #108114 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+2BF_radical_0(2)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2011; RMG #108118 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+C8H11O(10)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2012; RMG #108122 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+C8H11O(12)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2013; RMG #108126 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C4H5O3(17405), C4H4O3(18324); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +C4H5O3(17405)+C8H11O(14)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2014; RMG #108411 +! Template reaction: Disproportionation +! Flux pairs: C4H5O3(17405), C4H4O3(18324); H_rad(19), H2(23); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +! Multiplied by reaction path degeneracy 2.0 +H_rad(19)+C4H5O3(17405)<=>H2(23)+C4H4O3(18324) 2.712840e+10 0.470 0.000 + +! Reaction index: Chemkin #2015; RMG #108428 +! Template reaction: Disproportionation +! Flux pairs: OH_rad(18), H2O(27); C8H13O2(2692), C8H12O2(3210); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +OH_rad(18)+C8H13O2(2692)<=>H2O(27)+C8H12O2(3210) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #2016; RMG #108429 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(2841), C8H12O2(3210); OH_rad(18), H2O(27); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +OH_rad(18)+C8H13O2(2841)<=>H2O(27)+C8H12O2(3210) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #2017; RMG #108559 +! Template reaction: Disproportionation +! Flux pairs: C4H5O3(17405), C4H4O3(18324); hydroperoxyl(17), H2O2(28); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C4H5O3(17405)<=>H2O2(28)+C4H4O3(18324) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #2018; RMG #108599 +! Template reaction: Disproportionation +! Flux pairs: C4H5O3(17405), C4H4O3(18324); OH_rad(18), H2O(27); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +OH_rad(18)+C4H5O3(17405)<=>H2O(27)+C4H4O3(18324) 1.889016e+10 0.509 0.000 + +! Reaction index: Chemkin #2019; RMG #108698 +! PDep reaction: PDepNetwork #1516 +! Flux pairs: C4H4O3(18324), C4H4O3(18964); +C4H4O3(18324)(+M)<=>C4H4O3(18964)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.938e+00 3.939e+00 -2.435e-02 -1.833e-03 / + CHEB/ 8.696e-01 5.526e-03 -6.278e-03 -7.485e-03 / + CHEB/ -2.880e-01 6.168e-02 2.911e-02 4.976e-03 / + CHEB/ -2.484e-01 1.532e-02 1.332e-02 7.865e-03 / + CHEB/ -1.143e-01 -1.644e-02 -7.263e-03 -3.176e-04 / + CHEB/ -5.052e-03 -8.463e-03 -6.719e-03 -3.738e-03 / + +! Reaction index: Chemkin #2020; RMG #108718 +! PDep reaction: PDepNetwork #1516 +! Flux pairs: C4H4O3(18324), C4H4O3(18981); +C4H4O3(18324)(+M)<=>C4H4O3(18981)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.416e+00 3.410e+00 -2.571e-01 -4.013e-02 / + CHEB/ -2.149e-01 3.173e-01 1.111e-01 -2.801e-03 / + CHEB/ -7.584e-01 1.489e-02 3.106e-02 2.222e-02 / + CHEB/ -4.055e-01 -1.308e-02 3.139e-03 8.793e-03 / + CHEB/ -2.173e-01 1.060e-02 3.971e-03 2.797e-04 / + CHEB/ -9.558e-02 1.810e-02 6.301e-03 -8.702e-04 / + +! Reaction index: Chemkin #2021; RMG #108865 +! PDep reaction: PDepNetwork #1570 +! Flux pairs: C4H4O3(18964), C4H4O3(18981); +C4H4O3(18964)(+M)<=>C4H4O3(18981)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.156e+00 3.501e+00 -2.214e-01 -3.789e-02 / + CHEB/ -1.890e+00 3.961e-01 1.497e-01 5.594e-03 / + CHEB/ -7.631e-01 1.834e-02 3.182e-02 2.248e-02 / + CHEB/ -2.951e-01 -1.803e-02 -4.131e-03 3.960e-03 / + CHEB/ -1.230e-01 8.661e-03 1.180e-03 -1.928e-03 / + CHEB/ -6.339e-02 1.473e-02 5.466e-03 -4.580e-04 / + +! Reaction index: Chemkin #2022; RMG #48399 +! PDep reaction: PDepNetwork #228 +! Flux pairs: R1_44(40), C6H8O(8619); C5H5O(1326), C6H8O(8619); +R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.102e+01 -1.384e+00 -2.848e-01 -2.082e-02 / + CHEB/ 3.788e-01 1.135e+00 -1.488e-01 -1.116e-03 / + CHEB/ -3.864e-01 4.619e-01 -2.386e-02 -3.214e-02 / + CHEB/ -3.472e-01 1.123e-01 2.989e-02 -1.028e-02 / + CHEB/ -1.624e-01 -1.945e-02 1.263e-02 3.329e-03 / + CHEB/ -4.617e-02 -3.505e-02 -5.883e-03 2.715e-03 / + +! Reaction index: Chemkin #2023; RMG #77251 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(1809), C6H8O(8619); +C6H8O(1809)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.415e+00 -6.346e-02 -1.840e-01 -5.197e-02 / + CHEB/ 1.432e+01 5.434e-01 3.162e-02 2.577e-02 / + CHEB/ -1.572e-01 2.209e-01 -5.564e-02 3.551e-04 / + CHEB/ -1.999e-01 1.612e-01 -1.579e-02 -6.912e-03 / + CHEB/ -1.289e-01 9.414e-02 1.220e-02 -2.256e-03 / + CHEB/ -7.189e-02 3.397e-02 1.302e-02 -5.441e-04 / + +! Reaction index: Chemkin #2024; RMG #77811 +! PDep reaction: PDepNetwork #304 +! Flux pairs: C6H8O(4572), C6H8O(8619); +C6H8O(4572)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.094e+00 2.666e+00 -6.074e-01 -1.297e-01 / + CHEB/ 8.382e+00 3.191e-01 1.138e-01 -7.935e-04 / + CHEB/ -3.493e+00 3.412e-01 1.210e-01 1.233e-03 / + CHEB/ -7.739e-01 -2.583e-01 -9.440e-02 -1.145e-03 / + CHEB/ -1.976e-01 -1.008e-01 -2.201e-02 7.815e-03 / + CHEB/ -2.536e-02 9.822e-02 2.956e-02 -6.326e-03 / + +! Reaction index: Chemkin #2025; RMG #77838 +! PDep reaction: PDepNetwork #393 +! Flux pairs: C6H8O(5069), C6H8O(8619); +C6H8O(5069)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.332e+01 2.587e+00 -6.380e-01 -1.320e-01 / + CHEB/ 1.325e+01 2.387e-01 8.373e-02 -1.810e-03 / + CHEB/ -2.998e+00 3.411e-01 1.209e-01 1.473e-03 / + CHEB/ -6.600e-01 -2.480e-01 -8.929e-02 -2.939e-04 / + CHEB/ -2.555e-01 -9.603e-02 -1.624e-02 1.050e-02 / + CHEB/ -9.351e-02 1.037e-01 3.408e-02 -4.640e-03 / + +! Reaction index: Chemkin #2026; RMG #77865 +! PDep reaction: PDepNetwork #395 +! Flux pairs: C6H8O(4568), C6H8O(8619); +C6H8O(4568)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.302e+01 2.588e+00 -6.373e-01 -1.320e-01 / + CHEB/ 1.294e+01 2.405e-01 8.439e-02 -1.794e-03 / + CHEB/ -2.988e+00 3.411e-01 1.209e-01 1.466e-03 / + CHEB/ -6.813e-01 -2.482e-01 -8.941e-02 -3.154e-04 / + CHEB/ -2.598e-01 -9.612e-02 -1.637e-02 1.044e-02 / + CHEB/ -8.756e-02 1.036e-01 3.398e-02 -4.685e-03 / + +! Reaction index: Chemkin #2027; RMG #77892 +! PDep reaction: PDepNetwork #397 +! Flux pairs: C6H8O(3458), C6H8O(8619); +C6H8O(3458)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.348e+01 2.507e+00 -6.685e-01 -1.344e-01 / + CHEB/ 2.252e+01 1.546e-01 5.228e-02 -3.169e-03 / + CHEB/ -3.190e+00 3.373e-01 1.197e-01 1.756e-03 / + CHEB/ -5.454e-01 -2.386e-01 -8.396e-02 1.063e-03 / + CHEB/ -9.227e-02 -9.287e-02 -1.040e-02 1.390e-02 / + CHEB/ -1.676e-02 1.056e-01 3.801e-02 -2.220e-03 / + +! Reaction index: Chemkin #2028; RMG #77919 +! PDep reaction: PDepNetwork #414 +! Flux pairs: C6H8O(5080), C6H8O(8619); +C6H8O(5080)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.388e+01 2.516e+00 -6.793e-01 -1.492e-01 / + CHEB/ 1.350e+01 1.755e-01 5.169e-02 -1.083e-02 / + CHEB/ -3.062e+00 2.939e-01 9.512e-02 -7.567e-03 / + CHEB/ -6.731e-01 -2.679e-01 -9.988e-02 -3.919e-03 / + CHEB/ -2.557e-01 -9.560e-02 -1.539e-02 1.103e-02 / + CHEB/ -1.021e-01 1.127e-01 3.919e-02 -2.941e-03 / + +! Reaction index: Chemkin #2029; RMG #109897 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), C6H8O(4569); +C6H8O(8619)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.766e+01 2.754e+00 -5.662e-01 -1.271e-01 / + CHEB/ 2.321e+01 -2.982e-01 -5.184e-02 4.761e-02 / + CHEB/ -3.775e+00 2.013e-01 5.415e-02 -1.684e-02 / + CHEB/ -6.289e-01 -2.266e-01 -9.683e-02 -2.022e-02 / + CHEB/ 4.440e-03 -1.383e-01 -2.616e-02 8.510e-03 / + CHEB/ 5.491e-02 9.461e-02 2.371e-02 -1.325e-02 / + +! Reaction index: Chemkin #2030; RMG #77973 +! PDep reaction: PDepNetwork #493 +! Flux pairs: C6H8O(3457), C6H8O(8619); +C6H8O(3457)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.669e+01 2.567e+00 -6.245e-01 -1.147e-01 / + CHEB/ 2.073e+01 1.439e-01 4.701e-02 -8.067e-03 / + CHEB/ -2.753e+00 4.647e-01 1.748e-01 1.164e-02 / + CHEB/ -6.741e-01 -3.628e-02 2.745e-03 1.339e-02 / + CHEB/ -2.621e-01 -1.325e-01 -2.178e-02 1.583e-02 / + CHEB/ -8.593e-02 -2.703e-02 -7.687e-03 3.487e-04 / + +! Reaction index: Chemkin #2031; RMG #78030 +! PDep reaction: PDepNetwork #950 +! Flux pairs: C6H8O(1955), C6H8O(8619); +C6H8O(1955)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.896e+00 1.261e+00 3.270e-02 -7.524e-02 / + CHEB/ 1.130e+01 -8.887e-02 1.383e-01 7.983e-02 / + CHEB/ -9.478e-02 1.448e-01 -1.003e-01 3.182e-02 / + CHEB/ -2.688e-01 2.351e-01 -4.520e-02 -1.769e-02 / + CHEB/ -2.221e-01 1.317e-01 1.806e-02 -1.684e-02 / + CHEB/ -1.141e-01 2.883e-02 2.426e-02 -2.454e-03 / + +! Reaction index: Chemkin #2032; RMG #79268 +! PDep reaction: PDepNetwork #384 +! Flux pairs: C6H8O(5930), C6H8O(8619); +C6H8O(5930)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.411e+00 -3.686e-01 1.143e-02 -5.036e-02 / + CHEB/ 1.270e+01 5.322e-01 -7.556e-02 9.348e-02 / + CHEB/ -1.627e-01 4.671e-01 -1.020e-01 -1.392e-02 / + CHEB/ -3.128e-01 2.273e-01 3.159e-02 -3.433e-02 / + CHEB/ -1.527e-01 5.061e-02 4.825e-02 -1.011e-03 / + CHEB/ -5.848e-02 -7.924e-03 1.157e-02 8.684e-03 / + +! Reaction index: Chemkin #2033; RMG #80107 +! PDep reaction: PDepNetwork #966 +! Flux pairs: C6H8O(6376), C6H8O(8619); +C6H8O(6376)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.907e+00 1.628e+00 2.843e-02 -4.177e-02 / + CHEB/ 1.797e+00 3.347e-01 -6.509e-02 6.901e-02 / + CHEB/ -2.492e-01 4.929e-01 -9.743e-02 1.262e-02 / + CHEB/ -3.833e-01 2.245e-01 6.766e-03 -4.077e-02 / + CHEB/ -1.606e-01 6.407e-02 5.060e-02 -5.544e-03 / + CHEB/ -6.122e-02 -4.914e-03 1.746e-02 1.021e-02 / + +! Reaction index: Chemkin #2034; RMG #80386 +! PDep reaction: PDepNetwork #965 +! Flux pairs: C6H8O(8620), C6H8O(8619); +C6H8O(8620)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.683e+00 1.645e+00 4.764e-02 -2.781e-02 / + CHEB/ 3.017e+00 3.029e-02 -4.405e-02 3.909e-02 / + CHEB/ 6.108e-02 4.669e-01 -9.971e-02 3.346e-02 / + CHEB/ -4.309e-01 2.531e-01 -9.201e-03 -3.069e-02 / + CHEB/ -1.956e-01 5.609e-02 3.908e-02 -1.777e-02 / + CHEB/ -2.768e-02 6.174e-03 2.293e-02 9.546e-03 / + +! Reaction index: Chemkin #2035; RMG #81319 +! PDep reaction: PDepNetwork #967 +! Flux pairs: C6H8O(8883), C6H8O(8619); +C6H8O(8883)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.117e+00 1.663e+00 4.888e-02 -2.300e-02 / + CHEB/ 3.514e+00 -5.010e-02 -3.217e-02 2.987e-02 / + CHEB/ 2.223e-01 4.421e-01 -1.022e-01 3.621e-02 / + CHEB/ -3.968e-01 2.774e-01 -1.416e-02 -2.458e-02 / + CHEB/ -2.476e-01 5.347e-02 3.853e-02 -2.110e-02 / + CHEB/ -6.183e-02 1.514e-03 2.215e-02 7.716e-03 / + +! Reaction index: Chemkin #2036; RMG #109902 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), C6H8O(7194); +C6H8O(8619)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.800e+01 2.865e+00 -5.170e-01 -1.138e-01 / + CHEB/ 2.313e+01 -1.332e-01 2.453e-02 7.268e-02 / + CHEB/ -3.888e+00 2.362e-01 8.068e-02 4.914e-03 / + CHEB/ -7.354e-01 -3.178e-01 -1.206e-01 -4.113e-03 / + CHEB/ -6.933e-02 -2.943e-01 -8.137e-02 1.491e-02 / + CHEB/ 2.549e-02 -4.733e-02 -3.728e-02 -2.041e-02 / + +! Reaction index: Chemkin #2037; RMG #109847 +! PDep reaction: PDepNetwork #1577 +! Flux pairs: C4H4O3(18981), C4H4O3(18964); O2(16), O2(16); +O2(16)+C4H4O3(18981)(+M)<=>O2(16)+C4H4O3(18964)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.118e+01 -8.014e-06 -5.592e-06 -3.157e-06 / + CHEB/ 2.333e+01 5.764e-06 4.022e-06 2.271e-06 / + CHEB/ -5.347e-02 -9.788e-08 -6.829e-08 -3.855e-08 / + CHEB/ -3.556e-02 4.922e-08 3.435e-08 1.939e-08 / + CHEB/ -1.173e-02 2.200e-08 1.535e-08 8.665e-09 / + CHEB/ -4.061e-03 1.591e-09 1.110e-09 6.268e-10 / + +! Reaction index: Chemkin #2038; RMG #109848 +! PDep reaction: PDepNetwork #1577 +! Flux pairs: C4H4O3(18981), C4H4O3(18324); O2(16), O2(16); +O2(16)+C4H4O3(18981)(+M)<=>O2(16)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.858e+01 -7.937e-06 -5.538e-06 -3.126e-06 / + CHEB/ 2.494e+01 5.790e-06 4.040e-06 2.281e-06 / + CHEB/ 4.334e-01 -1.067e-07 -7.444e-08 -4.202e-08 / + CHEB/ 5.194e-02 4.035e-08 2.816e-08 1.590e-08 / + CHEB/ 7.304e-03 1.867e-08 1.303e-08 7.353e-09 / + CHEB/ 8.978e-03 1.324e-09 9.242e-10 5.218e-10 / + +! Reaction index: Chemkin #2039; RMG #109898 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), C6H8O(7508); +C6H8O(8619)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.179e+01 3.296e+00 -3.482e-01 -1.004e-01 / + CHEB/ 2.575e+01 2.426e-01 1.391e-01 5.022e-02 / + CHEB/ -3.022e+00 3.817e-01 1.276e-01 -1.515e-03 / + CHEB/ -7.464e-01 -4.025e-02 -2.009e-02 -4.954e-03 / + CHEB/ -2.481e-01 -1.016e-01 -1.476e-02 1.399e-02 / + CHEB/ -8.208e-02 -2.700e-03 -1.220e-03 3.135e-04 / + +! Reaction index: Chemkin #2040; RMG #109903 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1786); +C6H8O(8619)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.246e+01 3.530e-01 -1.740e-01 9.627e-03 / + CHEB/ 2.513e+01 1.030e+00 -3.935e-02 -3.178e-02 / + CHEB/ -5.829e-01 4.194e-01 4.922e-02 -3.280e-02 / + CHEB/ -3.199e-01 6.739e-02 4.609e-02 1.158e-03 / + CHEB/ -1.113e-01 -5.184e-02 1.184e-02 8.865e-03 / + CHEB/ -2.406e-02 -5.083e-02 -5.992e-03 4.548e-03 / + +! Reaction index: Chemkin #2041; RMG #109904 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1777); +C6H8O(8619)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.679e+01 7.875e-01 -2.428e-01 -4.891e-03 / + CHEB/ 2.767e+01 9.177e-01 6.178e-02 -3.939e-02 / + CHEB/ -6.425e-01 2.419e-01 7.485e-02 -1.361e-02 / + CHEB/ -3.098e-01 -1.447e-02 3.525e-02 1.086e-02 / + CHEB/ -1.008e-01 -6.429e-02 -2.333e-03 1.095e-02 / + CHEB/ -2.558e-02 -3.676e-02 -1.350e-02 2.457e-03 / + +! Reaction index: Chemkin #2042; RMG #109906 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1325); +C6H8O(8619)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.150e+01 1.146e+00 -3.593e-01 -7.347e-02 / + CHEB/ 2.952e+01 4.771e-01 1.889e-01 2.767e-02 / + CHEB/ -9.869e-01 2.112e-01 3.801e-02 -1.524e-02 / + CHEB/ -3.867e-01 1.290e-02 2.163e-02 5.200e-03 / + CHEB/ -1.445e-01 -4.754e-02 2.626e-03 1.189e-02 / + CHEB/ -3.931e-02 -3.079e-02 -1.344e-02 1.412e-03 / + +! Reaction index: Chemkin #2043; RMG #109907 +! PDep reaction: PDepNetwork #1584 +! Flux pairs: C6H8O(8619), R1_44(40); C6H8O(8619), C5H5O(1347); +C6H8O(8619)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.759e+01 1.731e+00 -1.577e-01 -6.370e-02 / + CHEB/ 3.057e+01 8.747e-02 5.280e-02 2.180e-02 / + CHEB/ -2.712e+00 1.505e-01 7.339e-02 1.800e-02 / + CHEB/ -8.976e-01 -6.321e-03 -3.791e-03 -1.167e-03 / + CHEB/ -2.191e-01 -5.002e-02 -1.905e-02 -9.562e-05 / + CHEB/ -1.554e-02 -1.555e-02 -7.589e-03 -2.013e-03 / + +! Reaction index: Chemkin #2044; RMG #108934 +! PDep reaction: PDepNetwork #1516 +! Flux pairs: C4H4O3(18324), C4H4O3(19091); +C4H4O3(18324)(+M)<=>C4H4O3(19091)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.349e+00 3.349e+00 -2.832e-01 -4.359e-02 / + CHEB/ -3.379e-01 2.273e-01 7.064e-02 -9.740e-03 / + CHEB/ -1.111e+00 -3.167e-02 1.098e-02 1.898e-02 / + CHEB/ -5.588e-01 -3.174e-02 -3.201e-03 8.964e-03 / + CHEB/ -2.111e-01 4.696e-03 2.932e-03 1.286e-03 / + CHEB/ -3.535e-02 1.727e-02 6.454e-03 -4.449e-04 / + +! Reaction index: Chemkin #2045; RMG #108981 +! PDep reaction: PDepNetwork #1570 +! Flux pairs: C4H4O3(18964), C4H4O3(19091); +C4H4O3(18964)(+M)<=>C4H4O3(19091)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.896e+00 3.436e+00 -2.491e-01 -4.189e-02 / + CHEB/ -2.151e+00 3.267e-01 1.145e-01 -3.266e-03 / + CHEB/ -1.115e+00 -4.151e-03 2.214e-02 2.066e-02 / + CHEB/ -4.577e-01 -2.535e-02 -4.669e-03 5.967e-03 / + CHEB/ -1.358e-01 5.995e-03 1.259e-03 -7.658e-04 / + CHEB/ -1.601e-02 1.589e-02 5.930e-03 -4.674e-04 / + +! Reaction index: Chemkin #2046; RMG #109077 +! PDep reaction: PDepNetwork #1571 +! Flux pairs: C4H4O3(18981), C4H4O3(19091); +C4H4O3(18981)(+M)<=>C4H4O3(19091)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.473e+00 3.523e-01 -8.412e-02 4.656e-02 / + CHEB/ 3.476e+00 3.981e-01 -3.747e-02 4.174e-02 / + CHEB/ -9.535e-01 6.664e-02 5.313e-02 8.854e-03 / + CHEB/ -4.632e-01 -3.311e-02 4.443e-02 2.073e-03 / + CHEB/ -1.950e-01 -7.642e-03 1.428e-02 -2.491e-04 / + CHEB/ -7.748e-02 2.030e-02 1.300e-03 -2.244e-03 / + +! Reaction index: Chemkin #2047; RMG #113871 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C8H10O(1397); C2H5(127), H_rad(19); +C2H5(127)+C6H6O(1445)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.245e-01 -1.826e+00 -1.728e-01 -3.668e-02 / + CHEB/ 7.640e+00 6.196e-01 -1.020e-01 1.434e-02 / + CHEB/ 6.568e-01 4.266e-01 -5.676e-02 -1.192e-02 / + CHEB/ 1.163e-01 2.470e-01 1.136e-02 -1.980e-02 / + CHEB/ -4.711e-02 7.642e-02 3.304e-02 -1.848e-02 / + CHEB/ -5.718e-02 -8.691e-03 2.787e-02 -7.415e-03 / + +! Reaction index: Chemkin #2048; RMG #113872 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C8H10O(1422); C2H5(127), H_rad(19); +C2H5(127)+C6H6O(1445)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.588e+00 -1.523e+00 -9.837e-02 -1.513e-03 / + CHEB/ 6.802e+00 7.710e-01 -1.335e-01 -1.315e-02 / + CHEB/ 4.011e-01 3.870e-01 -1.614e-02 -2.428e-02 / + CHEB/ -1.361e-01 8.319e-02 4.762e-02 -1.663e-02 / + CHEB/ -5.216e-02 -2.803e-02 3.920e-02 -2.054e-04 / + CHEB/ 2.356e-02 -1.898e-02 8.735e-03 7.244e-03 / + +! Reaction index: Chemkin #2049; RMG #113873 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C7H8O(1423); C2H5(127), R1_44(40); +C2H5(127)+C6H6O(1445)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.989e+00 -1.859e+00 -1.759e-01 -3.922e-02 / + CHEB/ 7.174e+00 5.984e-01 -9.459e-02 1.758e-02 / + CHEB/ 7.090e-01 4.152e-01 -6.195e-02 -8.407e-03 / + CHEB/ 1.144e-01 2.525e-01 3.367e-03 -1.765e-02 / + CHEB/ -4.901e-02 8.617e-02 2.722e-02 -1.907e-02 / + CHEB/ -5.852e-02 -2.470e-03 2.659e-02 -9.684e-03 / + +! Reaction index: Chemkin #2050; RMG #113874 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C8H10O(1374); C2H5(127), H_rad(19); +C2H5(127)+C6H6O(1445)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.415e+00 -2.544e+00 -4.464e-01 -2.909e-02 / + CHEB/ 1.075e+01 1.241e+00 2.617e-02 -1.938e-02 / + CHEB/ 9.529e-01 5.337e-01 -2.301e-03 -3.842e-02 / + CHEB/ 1.348e-01 2.752e-01 6.262e-02 -2.546e-02 / + CHEB/ -6.008e-02 5.531e-02 6.364e-02 5.570e-04 / + CHEB/ -7.445e-02 -3.736e-02 2.759e-02 1.064e-02 / + +! Reaction index: Chemkin #2051; RMG #113875 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C6H7O(1325); C2H5(127), C2H4(103); +C2H5(127)+C6H6O(1445)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.234e+00 -2.732e+00 -5.002e-01 -3.863e-02 / + CHEB/ 1.019e+01 1.272e+00 3.175e-02 -2.429e-02 / + CHEB/ 9.852e-01 5.931e-01 1.966e-02 -2.683e-02 / + CHEB/ 1.244e-01 3.023e-01 6.443e-02 -1.954e-02 / + CHEB/ -7.969e-02 4.819e-02 5.255e-02 -4.642e-03 / + CHEB/ -8.439e-02 -4.276e-02 2.368e-02 5.584e-03 / + +! Reaction index: Chemkin #2052; RMG #113877 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C7H8O(7420); C2H5(127), R1_44(40); +C2H5(127)+C6H6O(1445)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.116e+01 -3.326e+00 -7.669e-01 -1.013e-01 / + CHEB/ 1.559e+01 2.300e+00 1.480e-01 -6.275e-02 / + CHEB/ 2.944e-01 4.506e-01 1.967e-01 -5.387e-03 / + CHEB/ -7.858e-02 5.878e-02 9.498e-02 3.005e-02 / + CHEB/ -6.468e-02 -2.165e-02 7.033e-03 1.094e-02 / + CHEB/ -5.685e-02 -2.665e-02 -9.607e-03 -1.307e-03 / + +! Reaction index: Chemkin #2053; RMG #113878 +! PDep reaction: PDepNetwork #1728 +! Flux pairs: C6H6O(1445), C7H8O(13282); C2H5(127), R1_44(40); +C2H5(127)+C6H6O(1445)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.695e+00 -5.535e+00 -1.131e+00 -8.384e-02 / + CHEB/ 1.290e+01 3.540e+00 2.699e-01 -9.545e-02 / + CHEB/ -3.253e-01 6.643e-01 1.903e-01 -1.564e-04 / + CHEB/ -1.851e-01 2.150e-01 9.291e-02 1.110e-02 / + CHEB/ -5.297e-02 7.120e-02 3.060e-02 4.721e-03 / + CHEB/ -4.802e-02 -1.215e-02 3.208e-03 9.386e-04 / + +! Reaction index: Chemkin #2054; RMG #16991 +! PDep reaction: PDepNetwork #179 +! Flux pairs: NC3H7O(261), [CH2][O](2650); NC3H7O(261), C2H5(127); +NC3H7O(261)(+M)<=>[CH2][O](2650)+C2H5(127)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.066e+01 1.804e+00 -1.184e-01 -4.990e-02 / + CHEB/ 2.545e+01 1.415e-01 7.840e-02 2.576e-02 / + CHEB/ -1.965e-01 -1.873e-02 -7.534e-03 3.871e-04 / + CHEB/ -3.105e-03 -1.598e-02 -9.720e-03 -3.954e-03 / + CHEB/ -9.997e-03 8.151e-04 -2.970e-06 -4.938e-04 / + CHEB/ -2.645e-02 5.226e-03 3.184e-03 1.318e-03 / + +! Reaction index: Chemkin #2055; RMG #47290 +! PDep reaction: PDepNetwork #502 +! Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); +CH2O(86)+C3H6(177)(+M)<=>[CH2][O](2650)+C3H6(177)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.741e+01 -6.969e-06 -4.863e-06 -2.745e-06 / + CHEB/ 2.655e+01 4.563e-06 3.184e-06 1.798e-06 / + CHEB/ 5.306e-01 -1.058e-07 -7.379e-08 -4.165e-08 / + CHEB/ 1.471e-01 2.434e-08 1.699e-08 9.589e-09 / + CHEB/ 3.750e-02 1.338e-08 9.338e-09 5.271e-09 / + CHEB/ 8.630e-03 2.130e-09 1.486e-09 8.391e-10 / +DUPLICATE + +! Reaction index: Chemkin #2056; RMG #47777 +! PDep reaction: PDepNetwork #500 +! Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); +CH2O(86)+C3H6(177)(+M)<=>[CH2][O](2650)+C3H6(177)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.639e+01 -6.915e-06 -4.825e-06 -2.724e-06 / + CHEB/ 2.608e+01 4.526e-06 3.158e-06 1.783e-06 / + CHEB/ 5.187e-01 -1.042e-07 -7.272e-08 -4.105e-08 / + CHEB/ 1.422e-01 2.441e-08 1.703e-08 9.614e-09 / + CHEB/ 4.040e-02 1.326e-08 9.253e-09 5.224e-09 / + CHEB/ 1.261e-02 2.112e-09 1.474e-09 8.321e-10 / +DUPLICATE + +! Reaction index: Chemkin #2057; RMG #51195 +! PDep reaction: PDepNetwork #646 +! Flux pairs: C2H4(103), C2H4(103); CH2O(86), [CH2][O](2650); +CH2O(86)+C2H4(103)(+M)<=>[CH2][O](2650)+C2H4(103)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.717e+01 -6.608e-06 -4.611e-06 -2.603e-06 / + CHEB/ 2.655e+01 4.306e-06 3.004e-06 1.696e-06 / + CHEB/ 4.824e-01 -9.472e-08 -6.609e-08 -3.731e-08 / + CHEB/ 1.453e-01 2.485e-08 1.734e-08 9.789e-09 / + CHEB/ 4.419e-02 1.245e-08 8.687e-09 4.904e-09 / + CHEB/ 1.373e-02 1.962e-09 1.369e-09 7.729e-10 / + +! Reaction index: Chemkin #2058; RMG #53453 +! PDep reaction: PDepNetwork #720 +! Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), [CH2][O](2650); +CH2O(86)+CH2O(86)(+M)<=>[CH2][O](2650)+[CH2][O](2650)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.868e+01 -2.280e-01 -1.299e-01 -4.736e-02 / + CHEB/ 4.623e+01 2.024e-01 1.094e-01 3.423e-02 / + CHEB/ -1.702e-01 2.290e-02 1.717e-02 9.983e-03 / + CHEB/ -8.179e-02 -4.243e-03 -1.517e-03 4.186e-04 / + CHEB/ -2.945e-02 -3.282e-03 -1.956e-03 -7.513e-04 / + CHEB/ -7.024e-03 -1.295e-03 -8.366e-04 -3.953e-04 / + +! Reaction index: Chemkin #2059; RMG #53774 +! PDep reaction: PDepNetwork #719 +! Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); +CH2O(86)+CH2O(86)(+M)<=>CH2O(86)+[CH2][O](2650)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.194e+01 -5.885e-06 -4.107e-06 -2.318e-06 / + CHEB/ 4.677e+01 4.037e-06 2.817e-06 1.590e-06 / + CHEB/ 1.602e-01 -3.536e-08 -2.467e-08 -1.392e-08 / + CHEB/ 5.336e-02 4.317e-08 3.012e-08 1.700e-08 / + CHEB/ 1.231e-02 1.929e-08 1.346e-08 7.600e-09 / + CHEB/ 2.197e-03 4.727e-09 3.299e-09 1.862e-09 / +DUPLICATE + +! Reaction index: Chemkin #2060; RMG #54004 +! PDep reaction: PDepNetwork #718 +! Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); +CH2O(86)+CH2O(86)(+M)<=>CH2O(86)+[CH2][O](2650)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.222e+01 -7.312e-06 -5.102e-06 -2.880e-06 / + CHEB/ 4.680e+01 4.825e-06 3.366e-06 1.900e-06 / + CHEB/ 1.755e-01 -1.191e-07 -8.307e-08 -4.689e-08 / + CHEB/ 7.208e-02 2.270e-08 1.584e-08 8.941e-09 / + CHEB/ 3.041e-02 1.457e-08 1.017e-08 5.739e-09 / + CHEB/ 1.175e-02 2.469e-09 1.723e-09 9.726e-10 / +DUPLICATE + +! Reaction index: Chemkin #2061; RMG #62027 +! PDep reaction: PDepNetwork #778 +! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.571e+01 -9.128e-06 -6.369e-06 -3.596e-06 / + CHEB/ 2.623e+01 6.125e-06 4.274e-06 2.413e-06 / + CHEB/ 5.454e-01 -1.709e-07 -1.193e-07 -6.732e-08 / + CHEB/ 1.034e-01 1.742e-08 1.215e-08 6.861e-09 / + CHEB/ 2.132e-02 1.896e-08 1.323e-08 7.467e-09 / + CHEB/ 6.404e-03 3.819e-09 2.665e-09 1.504e-09 / +DUPLICATE + +! Reaction index: Chemkin #2062; RMG #62166 +! PDep reaction: PDepNetwork #777 +! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.601e+01 -5.948e-06 -4.150e-06 -2.343e-06 / + CHEB/ 2.555e+01 4.253e-06 2.967e-06 1.675e-06 / + CHEB/ 5.365e-01 -1.317e-07 -9.187e-08 -5.186e-08 / + CHEB/ 1.377e-01 -1.574e-09 -1.099e-09 -6.204e-10 / + CHEB/ 3.711e-02 8.224e-09 5.738e-09 3.240e-09 / + CHEB/ 1.550e-02 1.281e-09 8.940e-10 5.047e-10 / +DUPLICATE + +! Reaction index: Chemkin #2063; RMG #62253 +! PDep reaction: PDepNetwork #776 +! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.624e+01 -4.351e-06 -3.036e-06 -1.714e-06 / + CHEB/ 2.701e+01 2.897e-06 2.022e-06 1.141e-06 / + CHEB/ 5.275e-01 -6.705e-08 -4.679e-08 -2.641e-08 / + CHEB/ 1.290e-01 9.765e-09 6.813e-09 3.846e-09 / + CHEB/ 1.650e-02 1.080e-08 7.536e-09 4.254e-09 / + CHEB/ -9.234e-04 2.698e-09 1.883e-09 1.063e-09 / +DUPLICATE + +! Reaction index: Chemkin #2064; RMG #62336 +! PDep reaction: PDepNetwork #775 +! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.713e+01 -9.686e-06 -6.759e-06 -3.816e-06 / + CHEB/ 2.734e+01 6.530e-06 4.557e-06 2.572e-06 / + CHEB/ 3.327e-01 -1.849e-07 -1.290e-07 -7.282e-08 / + CHEB/ 6.805e-02 1.562e-08 1.090e-08 6.154e-09 / + CHEB/ 1.389e-02 1.998e-08 1.394e-08 7.871e-09 / + CHEB/ 5.252e-03 4.121e-09 2.875e-09 1.623e-09 / +DUPLICATE + +! Reaction index: Chemkin #2065; RMG #69326 +! PDep reaction: PDepNetwork #853 +! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.750e+01 -8.580e-06 -5.987e-06 -3.380e-06 / + CHEB/ 2.702e+01 5.755e-06 4.015e-06 2.267e-06 / + CHEB/ 5.607e-01 -1.601e-07 -1.117e-07 -6.307e-08 / + CHEB/ 1.349e-01 1.671e-08 1.166e-08 6.582e-09 / + CHEB/ 3.365e-02 1.777e-08 1.240e-08 7.002e-09 / + CHEB/ 1.030e-02 3.542e-09 2.471e-09 1.395e-09 / +DUPLICATE + +! Reaction index: Chemkin #2066; RMG #69398 +! PDep reaction: PDepNetwork #852 +! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.298e+01 -2.041e-01 -1.097e-01 -3.498e-02 / + CHEB/ 2.527e+01 2.601e-01 1.349e-01 3.847e-02 / + CHEB/ 9.502e-02 -3.610e-02 -1.177e-02 3.120e-03 / + CHEB/ 2.902e-02 -2.434e-02 -1.496e-02 -6.135e-03 / + CHEB/ 2.483e-02 -1.695e-04 -1.361e-03 -1.708e-03 / + CHEB/ 1.411e-02 3.481e-03 1.923e-03 5.758e-04 / +DUPLICATE + +! Reaction index: Chemkin #2067; RMG #69515 +! PDep reaction: PDepNetwork #851 +! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.495e+01 -8.598e-06 -6.000e-06 -3.387e-06 / + CHEB/ 2.532e+01 5.769e-06 4.025e-06 2.272e-06 / + CHEB/ 4.920e-01 -1.608e-07 -1.122e-07 -6.332e-08 / + CHEB/ 1.519e-01 1.660e-08 1.158e-08 6.538e-09 / + CHEB/ 5.971e-02 1.787e-08 1.247e-08 7.039e-09 / + CHEB/ 3.584e-02 3.600e-09 2.512e-09 1.418e-09 / +DUPLICATE + +! Reaction index: Chemkin #2068; RMG #69624 +! PDep reaction: PDepNetwork #850 +! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.865e+01 -8.429e-06 -5.881e-06 -3.320e-06 / + CHEB/ 2.696e+01 5.651e-06 3.943e-06 2.226e-06 / + CHEB/ 5.154e-01 -1.568e-07 -1.094e-07 -6.174e-08 / + CHEB/ 1.600e-01 1.679e-08 1.171e-08 6.612e-09 / + CHEB/ 3.889e-02 1.754e-08 1.224e-08 6.908e-09 / + CHEB/ 9.812e-03 3.513e-09 2.452e-09 1.384e-09 / +DUPLICATE + +! Reaction index: Chemkin #2069; RMG #69706 +! PDep reaction: PDepNetwork #849 +! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.193e+01 -3.295e-01 -1.799e-01 -5.909e-02 / + CHEB/ 2.556e+01 2.350e-01 1.138e-01 2.380e-02 / + CHEB/ 2.065e-01 5.026e-02 3.361e-02 1.588e-02 / + CHEB/ 1.390e-02 7.861e-03 7.387e-03 5.486e-03 / + CHEB/ -2.442e-02 -2.177e-04 5.557e-04 1.009e-03 / + CHEB/ -1.302e-02 -7.204e-04 -5.485e-04 -2.525e-04 / +DUPLICATE + +! Reaction index: Chemkin #2070; RMG #69826 +! PDep reaction: PDepNetwork #848 +! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.633e+01 -8.429e-06 -5.881e-06 -3.320e-06 / + CHEB/ 2.605e+01 5.652e-06 3.943e-06 2.226e-06 / + CHEB/ 5.725e-01 -1.565e-07 -1.092e-07 -6.165e-08 / + CHEB/ 1.366e-01 1.696e-08 1.184e-08 6.682e-09 / + CHEB/ 4.044e-02 1.767e-08 1.233e-08 6.959e-09 / + CHEB/ 8.212e-03 3.604e-09 2.515e-09 1.420e-09 / +DUPLICATE + +! Reaction index: Chemkin #2071; RMG #73942 +! PDep reaction: PDepNetwork #879 +! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.531e+01 -4.875e-05 -3.402e-05 -1.920e-05 / + CHEB/ 2.538e+01 4.658e-05 3.250e-05 1.835e-05 / + CHEB/ 5.002e-01 -3.083e-06 -2.151e-06 -1.214e-06 / + CHEB/ 1.273e-01 -1.052e-06 -7.342e-07 -4.145e-07 / + CHEB/ 2.260e-02 -1.450e-07 -1.012e-07 -5.714e-08 / + CHEB/ 2.924e-03 8.226e-09 5.738e-09 3.238e-09 / +DUPLICATE + +! Reaction index: Chemkin #2072; RMG #74033 +! PDep reaction: PDepNetwork #878 +! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.382e+01 -1.031e-03 -7.184e-04 -4.046e-04 / + CHEB/ 2.699e+01 -3.395e-04 -2.361e-04 -1.324e-04 / + CHEB/ 1.357e-01 4.869e-04 3.395e-04 1.914e-04 / + CHEB/ -1.458e-01 4.842e-04 3.373e-04 1.897e-04 / + CHEB/ -1.399e-01 2.638e-04 1.836e-04 1.031e-04 / + CHEB/ -6.847e-02 8.144e-05 5.657e-05 3.166e-05 / +DUPLICATE + +! Reaction index: Chemkin #2073; RMG #74101 +! PDep reaction: PDepNetwork #877 +! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.144e+01 -1.033e-01 -6.703e-02 -3.268e-02 / + CHEB/ 2.575e+01 7.485e-02 4.734e-02 2.180e-02 / + CHEB/ 2.199e-01 2.224e-02 1.501e-02 7.902e-03 / + CHEB/ -9.906e-02 6.273e-03 4.423e-03 2.531e-03 / + CHEB/ -6.605e-02 -2.636e-04 -3.769e-05 1.292e-04 / + CHEB/ -7.772e-03 -2.207e-03 -1.416e-03 -6.689e-04 / +DUPLICATE + +! Reaction index: Chemkin #2074; RMG #76176 +! PDep reaction: PDepNetwork #876 +! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.781e+01 -9.663e-06 -6.743e-06 -3.806e-06 / + CHEB/ 2.812e+01 6.455e-06 4.504e-06 2.543e-06 / + CHEB/ 1.951e-01 -4.943e-08 -3.449e-08 -1.946e-08 / + CHEB/ 5.977e-02 -4.555e-08 -3.178e-08 -1.794e-08 / + CHEB/ 1.433e-02 2.596e-08 1.811e-08 1.023e-08 / + CHEB/ 3.877e-03 5.927e-09 4.136e-09 2.335e-09 / +DUPLICATE + +! Reaction index: Chemkin #2075; RMG #107061 +! PDep reaction: PDepNetwork #1466 +! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.305e+01 -2.306e-01 -1.241e-01 -3.962e-02 / + CHEB/ 2.563e+01 2.848e-01 1.468e-01 4.072e-02 / + CHEB/ 3.354e-02 -2.688e-02 -4.758e-03 7.260e-03 / + CHEB/ -2.132e-02 -3.181e-02 -1.885e-02 -7.063e-03 / + CHEB/ 6.080e-03 -1.896e-03 -2.898e-03 -2.811e-03 / + CHEB/ 5.976e-03 6.302e-03 3.254e-03 7.557e-04 / +DUPLICATE + +! Reaction index: Chemkin #2076; RMG #107136 +! PDep reaction: PDepNetwork #1465 +! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.425e+01 -3.589e-01 -1.890e-01 -5.626e-02 / + CHEB/ 2.647e+01 2.739e-01 1.289e-01 2.436e-02 / + CHEB/ 1.235e-01 6.576e-02 4.281e-02 1.913e-02 / + CHEB/ -6.726e-02 9.945e-03 9.206e-03 6.661e-03 / + CHEB/ -5.228e-02 -4.640e-03 -1.601e-03 5.958e-04 / + CHEB/ -1.440e-02 -5.033e-03 -2.896e-03 -9.830e-04 / +DUPLICATE + +! Reaction index: Chemkin #2077; RMG #107222 +! PDep reaction: PDepNetwork #1464 +! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.193e+01 -3.520e-01 -1.858e-01 -5.554e-02 / + CHEB/ 2.543e+01 2.734e-01 1.309e-01 2.679e-02 / + CHEB/ 3.004e-02 7.582e-02 4.747e-02 2.015e-02 / + CHEB/ -1.348e-01 1.057e-02 1.013e-02 7.450e-03 / + CHEB/ -9.063e-02 -7.054e-03 -2.718e-03 4.551e-04 / + CHEB/ -2.974e-02 -7.523e-03 -4.372e-03 -1.547e-03 / +DUPLICATE + +! Reaction index: Chemkin #2078; RMG #107301 +! PDep reaction: PDepNetwork #1463 +! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.379e+01 -1.144e-01 -7.020e-02 -3.044e-02 / + CHEB/ 2.606e+01 1.468e-01 8.832e-02 3.651e-02 / + CHEB/ 6.132e-02 -2.206e-02 -1.070e-02 -1.812e-03 / + CHEB/ -2.343e-02 -1.377e-02 -9.308e-03 -4.810e-03 / + CHEB/ 1.015e-02 6.274e-04 -7.087e-06 -4.362e-04 / + CHEB/ 1.458e-02 3.173e-03 2.021e-03 9.326e-04 / +DUPLICATE + +! Reaction index: Chemkin #2079; RMG #116725 +! PDep reaction: PDepNetwork #609 +! Flux pairs: C6H8O(3458), C8H11O(10); C3H6(177), R1_44(40); +C3H6(177)+C6H8O(3458)(+M)<=>R1_44(40)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.050e+01 -5.280e-09 -3.684e-09 -2.080e-09 / + CHEB/ 2.565e+01 3.124e-09 2.180e-09 1.231e-09 / + CHEB/ 1.778e-01 6.154e-11 4.294e-11 2.424e-11 / + CHEB/ -2.269e-03 -6.093e-12 -4.242e-12 -2.391e-12 / + CHEB/ -9.633e-03 4.141e-12 2.884e-12 1.628e-12 / + CHEB/ -5.345e-03 2.329e-12 1.637e-12 9.308e-13 / + +END + diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml new file mode 100644 index 0000000..8393b8a --- /dev/null +++ b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,30775 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Mon, 05 Feb 2024 17:28:34 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [N2, Ne, 2BF(1), 2BF_radical_0(2), 2BF_peroxyl_0(3), 2BF_radical_1(4), + 2BF_peroxyl_1(5), 2BF_radical_2(6), 2BF_peroxyl_2(7), 2BF_radical_3(8), + 2BF_peroxyl_3(9), C8H11O(10), C8H11O3(11), C8H11O(12), C8H11O3(13), + C8H11O(14), C8H11O3(15), O2(16), hydroperoxyl(17), OH(18), H_rad(19), + PB8(20), PB9(21), PB10(22), H2(23), O(26), H2O(27), H2O2(28), R1_44(40), + P1_44(41), P3-2(60), CH2CHO(73), CH2CHCHO(84), CH2O(86), hcch(101), + C2H4(103), CH3CO(104), CH2CO(107), CO(108), CH3O2(122), C2H5(127), C2H5O2(128), + CHCHO(145), C3H3(149), NC3H7(175), IC3H7(176), C3H6(177), NC3H7O2(178), + NC3H7O2H(179), IC3H7O2(180), C4H5-N(188), C3H6OOH1-3(195), NC3H7O(261), + PC4H9(264), C4H8-1(270), CdCCdCCJdO(406), c-C4H5(852), cC6H8-13(1049), + C6H8(1196), C8H12O(1300), C6H7O(1325), C5H5O(1326), C8H12O(1331), C8H12O(1334), + C8H13O(1335), C8H12O(1339), C8H11O(1346), C5H5O(1347), C#CCCCC(1348), + C8H12O(1354), C8H12O(1363), C8H10O(1374), C8H10O(1397), C8H10O(1422), + C7H8O(1423), C8H11O(1433), C8H11O(1442), C6H6O(1445), C8H12O(1531), + C8H13O(1572), C8H13O(1583), C5H5O3(1619), C5H5O3(1620), C5H5O3(1621), + C5H6O3(1629), C5H6O3(1630), C5H5O2(1649), C5H5O3(1665), C8H11O(1730), + C8H12O(1732), C5H5O3(1765), C6H7O(1777), C6H7O(1785), C6H7O(1786), C6H8O(1809), + C8H12O(1825), C7H8O(1844), C8H10O(1884), C8H10O(1890), C6H7O(1912), + C6H8O(1955), C6H7O3(1957), C6H7O3(1959), C5H5O(2020), C5H5O(2021), C6H11O(2185), + C8H13O(2200), C6H7O3(2382), '[CH2][O](2650)', C8H13O2(2655), C8H13O2(2658), + C8H13O2(2692), C2H2O(2693), C6H6O(2697), C6H10(2733), C8H13O2(2841), + C8H12O2(2847), C8H12O2(2871), C6H11O(3037), C5H5O3(3170), C8H12O2(3189), + C8H12O2(3210), C5H5O2(3323), C7H12O(3335), C4H5(3388), C4H5(3408), C6H8O(3457), + C6H8O(3458), C8H12O2(3461), C8H11O2(3480), C8H12O2(3499), C8H12O2(3525), + C8H12O2(3585), C8H12O2(3601), C8H11O(3608), C8H11O(3731), C7H8O(3872), + C4H5O2(4012), C8H12O2(4192), C8H10O(4207), 'C[C]CC(4509)', C8H10O(4557), + C6H8O(4568), C6H8O(4569), C6H8O(4572), C7H8O(4707), C7H8O(4713), C7H8O(4796), + C7H8O(4797), C7H8O(4800), C6H8O(5069), C6H8O(5080), C8H13O(5152), C8H10O(5215), + C8H10O(5230), C8H10O(5314), C8H10O(5316), C6H8O(5930), C5H5O5(5963), + C5H4O4(5985), C6H8O(6376), C3H5O(6833), C6H8(6849), C5H3O3(7177), C6H8O(7194), + C5H3O3(7265), C4H3O2(7266), C5H3O5(7308), C4H3O4(7310), C8H11O(7414), + C7H8O(7420), C4H5O2(7484), C6H8O(7508), C4H3O4(7617), C8H10O(8037), + C8H10O(8046), C8H10O(8231), C8H10O(8367), C8H11O(8514), C6H8O(8619), + C6H8O(8620), C5H6O3(8639), C5H6O3(8642), C6H8O(8883), C8H13O2(10272), + C7H13O(10279), C4H6O(10309), C4H5O(10382), C7H8O(13162), C7H8O3(13179), + C8H11O(13262), C7H8O(13282), C6H8(14272), C5H6O3(14455), C5H5O2(14481), + C5H5O2(14491), C5H5O2(14579), C4H5O(14585), C6H6O(14760), C5H5O4(14916), + C6H6O(15175), C6H6O(15289), C5H5O4(16142), C5H5O2(16623), C5H5O4(16667), + C4H5O3(17401), C4H5O3(17405), C4H4O3(18324), C4H5O5(18665), C4H4O3(18964), + C4H4O3(18981), C4H4O3(19091)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, + 2.96747] + - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, + 5.87189] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 322.846 + diameter: 3.461 + dipole: 1.781 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: N2 +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: Ne +- name: 2BF(1) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1008.11, 3000.0] + data: + - [3.90496, 0.0376613, 5.83018e-05, -8.6553e-08, 3.11968e-11, -2.04519e+04, + 13.4074] + - [5.7045, 0.0651379, -3.4089e-05, 8.60736e-09, -8.48922e-13, -2.25738e+04, + -4.01328] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF(1) +- name: 2BF_radical_0(2) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 993.32, 3000.0] + data: + - [3.76431, 0.0440585, 3.82022e-05, -6.92841e-08, 2.62859e-11, 4316.15, + 14.2819] + - [6.84107, 0.061358, -3.27548e-05, 8.42841e-09, -8.45848e-13, 2240.2, + -7.91383] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_0(2) +- name: 2BF_peroxyl_0(3) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 377.58, 3000.0] + data: + - [2.6501, 0.149705, -6.65416e-04, 1.73271e-06, -1.56018e-09, -1.41115e+04, + 17.5631] + - [0.0446138, 0.0865149, -5.37043e-05, 1.58421e-08, -1.79207e-12, -1.32676e+04, + 36.1658] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 565.519 + diameter: 7.733 + note: Epsilon & sigma estimated with Tc=734.44 K, Pc=23.07 bar (from + Joback method) + note: 2BF_peroxyl_0(3) +- name: 2BF_radical_1(4) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1168.56, 3000.0] + data: + - [3.96059, 0.0453369, 2.23246e-05, -4.41223e-08, 1.51265e-11, 2865.55, + 13.98] + - [12.6148, 0.0479503, -2.24101e-05, 5.00658e-09, -4.34672e-13, -1358.06, + -38.5373] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_1(4) +- name: 2BF_peroxyl_1(5) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1510.64, 3000.0] + data: + - [3.54086, 0.0801163, -4.71942e-05, 1.1668e-08, -7.1851e-13, -1.69306e+04, + 16.0338] + - [28.1431, 0.029054, -1.0474e-05, 1.63348e-09, -7.9062e-14, -2.59704e+04, + -118.125] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 568.079 + diameter: 7.765 + note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from + Joback method) + note: 2BF_peroxyl_1(5) +- name: 2BF_radical_2(6) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1103.56, 3000.0] + data: + - [3.85377, 0.0462583, 2.50925e-05, -5.005e-08, 1.78835e-11, 3540.55, + 14.9892] + - [10.1987, 0.0538551, -2.68185e-05, 6.43151e-09, -6.02857e-13, 277.152, + -24.6875] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_2(6) +- name: 2BF_peroxyl_2(7) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 389.32, 3000.0] + data: + - [3.09608, 0.0920506, -1.61511e-04, 3.37721e-07, -2.96316e-10, -1.64643e+04, + 16.8378] + - [1.76811, 0.0849098, -5.3919e-05, 1.6357e-08, -1.90172e-12, -1.62034e+04, + 24.0148] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 568.079 + diameter: 7.765 + note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from + Joback method) + note: 2BF_peroxyl_2(7) +- name: 2BF_radical_3(8) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 902.46, 3000.0] + data: + - [3.75592, 0.0383403, 6.055e-05, -9.91582e-08, 3.93984e-11, -4265.46, + 14.4493] + - [4.00008, 0.0672498, -3.73508e-05, 9.98813e-09, -1.03859e-12, -5530.85, + 6.52983] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_3(8) +- name: 2BF_peroxyl_3(9) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 386.56, 3000.0] + data: + - [3.10992, 0.091946, -1.82184e-04, 4.20009e-07, -3.81631e-10, -1.51936e+04, + 15.5918] + - [0.98, 0.0865417, -5.47219e-05, 1.65303e-08, -1.91478e-12, -1.48238e+04, + 26.4952] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 568.079 + diameter: 7.765 + note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from + Joback method) + note: 2BF_peroxyl_3(9) +- name: C8H11O(10) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1043.84, 3000.0] + data: + - [3.88756, 0.039983, 4.30535e-05, -6.8849e-08, 2.4631e-11, 1.39474e+04, + 14.1207] + - [7.35208, 0.0588699, -3.03055e-05, 7.52131e-09, -7.29411e-13, 1.14719e+04, + -11.1355] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_4(10) +- name: C8H11O3(11) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 393.24, 3000.0] + data: + - [2.91218, 0.113589, -3.25355e-04, 7.4825e-07, -6.38926e-10, -1.2755e+04, + 16.8069] + - [1.76073, 0.08363, -5.21181e-05, 1.55376e-08, -1.77993e-12, -1.23422e+04, + 25.384] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 570.133 + diameter: 7.717 + note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from + Joback method) + note: 2BF_peroxyl_4(11) +- name: C8H11O(12) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 393.64, 3000.0] + data: + - [3.25593, 0.0798923, -2.24018e-04, 5.97901e-07, -5.53339e-10, 1.37433e+04, + 15.037] + - [-0.86343, 0.0776301, -4.72707e-05, 1.38256e-08, -1.55956e-12, 1.44095e+04, + 35.4119] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_5(12) +- name: C8H11O3(13) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 384.69, 3000.0] + data: + - [2.93521, 0.1124, -3.30529e-04, 7.92494e-07, -6.99163e-10, -1.24528e+04, + 16.53] + - [1.32006, 0.0852985, -5.36961e-05, 1.61254e-08, -1.85712e-12, -1.20037e+04, + 27.0007] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 570.133 + diameter: 7.717 + note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from + Joback method) + note: 2BF_peroxyl_5(13) +- name: C8H11O(14) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1033.9, 3000.0] + data: + - [3.86146, 0.0405851, 4.23661e-05, -6.90037e-08, 2.49309e-11, 1.37653e+04, + 14.0723] + - [7.11559, 0.059529, -3.08681e-05, 7.71855e-09, -7.54051e-13, 1.1407e+04, + -9.88611] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_6(14) +- name: C8H11O3(15) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 393.93, 3000.0] + data: + - [2.89304, 0.114317, -3.06103e-04, 6.70796e-07, -5.60334e-10, -1.28397e+04, + 16.5658] + - [2.59759, 0.0824234, -5.17904e-05, 1.55521e-08, -1.79237e-12, -1.25456e+04, + 21.1523] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 570.133 + diameter: 7.717 + note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from + Joback method) + note: 2BF_peroxyl_6(15) +- name: O2(16) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 605.77, 3000.0] + data: + - [3.50744, -4.44117e-04, 1.46095e-06, 1.61537e-09, -2.32265e-12, -1232.88, + 4.72185] + - [2.87463, 2.17913e-03, -1.18345e-06, 2.87241e-10, -2.53743e-14, -1127.68, + 7.69314] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: linear + well-depth: 106.7 + diameter: 3.467 + note: PrimaryTransportLibrary + note: O2(16) +- name: hydroperoxyl(17) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 890.74, 3000.0] + data: + - [4.02887, -1.75807e-03, 1.08796e-05, -1.13928e-08, 3.90654e-12, 23.6689, + 4.69305] + - [3.0658, 4.2861e-03, -2.19419e-06, 5.59192e-10, -5.61623e-14, 127.028, + 8.84499] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: NOx2018 + note: hydroperoxyl(17) +- name: OH(18) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1145.76, 5000.0] + data: + - [3.51456839, 2.92734266e-05, -5.32150589e-07, 1.0194752e-09, -3.85939401e-13, + 3414.25418, 2.10434756] + - [3.07193724, 6.04019842e-04, -1.39805946e-08, -2.13440809e-11, 2.48061363e-15, + 3579.38792, 4.5780147] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: OH(18) +- name: H_rad(19) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1363.47, 3000.0] + data: + - [2.5, -1.5266e-15, 6.3226e-18, -7.59355e-21, 2.67359e-24, 2.54726e+04, + -0.461279] + - [2.5, -1.01797e-13, 8.3758e-17, -2.93808e-20, 3.72101e-24, 2.54726e+04, + -0.461279] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: NOx2018 + note: H_rad(19) +- name: PB8(20) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1165.1, 3000.0] + data: + - [3.4616, 0.0630024, -1.00978e-05, -1.82735e-08, 7.88527e-12, -1.06424e+04, + 13.6226] + - [11.035, 0.0569675, -2.80338e-05, 6.69814e-09, -6.29114e-13, -1.37623e+04, + -29.8877] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 476.75 + diameter: 7.0 + note: Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from + Joback method) + note: PB8(20) +- name: PB9(21) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1070.71, 3000.0] + data: + - [3.87624, 0.0443522, 4.3709e-05, -6.96797e-08, 2.44172e-11, -4718.42, + 14.0047] + - [7.94468, 0.0638405, -3.21874e-05, 7.83327e-09, -7.45959e-13, -7577.96, + -15.1862] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 476.75 + diameter: 7.0 + note: Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from + Joback method) + note: PB9(21) +- name: PB10(22) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1017.57, 3000.0] + data: + - [3.77383, 0.0450342, 4.54907e-05, -7.49943e-08, 2.73338e-11, -5277.05, + 14.1852] + - [6.09666, 0.0679147, -3.54251e-05, 8.93323e-09, -8.81078e-13, -7407.1, + -5.2051] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 485.602 + diameter: 7.087 + note: Epsilon & sigma estimated with Tc=630.65 K, Pc=25.74 bar (from + Joback method) + note: PB10(22) +- name: H2(23) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 623.74, 3000.0] + data: + - [3.49864, 7.97066e-05, -2.54524e-07, 3.55708e-11, 2.69043e-13, -1061.4, + -4.27706] + - [3.68937, -7.80622e-04, 9.41893e-07, -3.1058e-10, 3.39829e-14, -1092.25, + -5.16378] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: linear + well-depth: 59.7 + diameter: 2.833 + note: PrimaryTransportLibrary + note: H2(23) +- name: O(26) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.92302441e+04, 5.12616427] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.74791187e+04, -6.32199355] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: O(26) +- name: H2O(27) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1130.25, 5000.0] + data: + - [4.05763677, -7.87946473e-04, 2.90880969e-06, -1.47523008e-09, 2.12859005e-13, + -3.02815867e+04, -0.311367464] + - [2.84324402, 2.75109591e-03, -7.81037318e-07, 1.07244983e-10, -5.79403178e-15, + -2.99586099e+04, 5.91045648] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 809.102 + diameter: 2.641 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: H2O(27) +- name: H2O2(28) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 507.22, 3000.0] + data: + - [3.99087, 5.58638e-04, 2.05158e-05, -3.76944e-08, 2.23204e-11, -1.8043e+04, + 4.57614] + - [3.38037, 7.10001e-03, -3.93604e-06, 1.15634e-09, -1.36891e-13, -1.80033e+04, + 6.88803] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 289.3 + diameter: 4.196 + note: PrimaryTransportLibrary + note: H2O2(28) +- name: R1_44(40) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 697.62, 5000.0] + data: + - [3.96043195, 5.92928228e-04, 8.78579669e-06, -9.88036521e-09, 3.63237415e-12, + 1.64218817e+04, 0.339862211] + - [3.09511278, 5.55429681e-03, -1.88158726e-06, 3.13334675e-10, -2.0519488e-14, + 1.65426189e+04, 4.20297391] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 144.0 + diameter: 3.8 + note: NOx2018 + note: R1_44(40) +- name: P1_44(41) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1084.12, 5000.0] + data: + - [4.20541463, -5.35556659e-03, 2.51123028e-05, -2.13762551e-08, 5.97522768e-12, + -1.01619433e+04, -0.921277081] + - [0.908269242, 0.01145408, -4.571735e-06, 8.29190911e-10, -5.66314272e-14, + -9719.97598, 13.9930745] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: NOx2018 + note: P1_44(41) +- name: P3-2(60) + composition: {C: 4, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.847469, 0.0131774, 5.99736e-05, -9.71563e-08, 4.22734e-11, -5367.85, + 21.4945] + - [9.38935, 0.0140291, -5.07755e-06, 8.24137e-10, -4.9532e-14, -8682.42, + -27.9163] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 415.48 + diameter: 5.633 + note: Epsilon & sigma estimated with Tc=539.58 K, Pc=43.86 bar (from + Joback method) + note: P3-2(60) +- name: CH2CHO(73) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.37, 5000.0] + data: + - [3.51486709, 4.49290877e-03, 2.70701043e-05, -3.72717367e-08, 1.43008535e-11, + 808.796122, 8.86080936] + - [6.48044351, 7.73042681e-03, -2.53955879e-06, 4.69263847e-10, -3.50507282e-14, + -473.736868, -9.05372685] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CHO(73) +- name: CH2CHCHO(84) + composition: {C: 3, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1025.08, 5000.0] + data: + - [2.94493878, 0.0175279708, 8.67185298e-06, -2.09295145e-08, 8.38205841e-12, + -9500.47058, 10.6674828] + - [7.26657113, 0.0139912594, -5.6542798e-06, 1.07053308e-09, -7.65806678e-14, + -1.10866549e+04, -13.7042087] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 377.211 + diameter: 5.142 + note: Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from + Joback method) + note: CH2CHCHO(84) +- name: CH2O(86) + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1070.44, 5000.0] + data: + - [4.12927626, -4.08399272e-03, 2.03228647e-05, -1.8352338e-08, 5.37972022e-12, + -1.44294639e+04, 3.22419098] + - [2.21173406, 7.94264082e-03, -3.3419215e-06, 6.28469298e-10, -4.40429721e-14, + -1.42974498e+04, 11.3048439] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2O(86) +- name: hcch(101) + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 962.8, 5000.0] + data: + - [3.11332852, 6.02047394e-03, 5.3307188e-06, -1.10298849e-08, 4.62884091e-12, + 2.62179841e+04, 4.37935015] + - [5.02074597, 4.22475769e-03, -1.42003334e-06, 2.56112731e-10, -1.84551193e-14, + 2.55666321e+04, -6.22570892] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: linear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 2.5 + note: NOx2018 + note: hcch(101) +- name: C2H4(103) + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 979.34, 5000.0] + data: + - [3.97473969, -4.75872855e-03, 4.16794056e-05, -4.51406211e-08, 1.54230735e-11, + 4915.40645, 3.62422416] + - [3.55651733, 0.0110628981, -4.17027865e-06, 7.85607582e-10, -5.70078126e-14, + 4320.50194, 2.17769407] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 280.8 + diameter: 3.971 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H4(103) +- name: CH3CO(104) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1011.57, 5000.0] + data: + - [3.63678365, 4.50837192e-03, 1.80297416e-05, -2.25973085e-08, 7.88638441e-12, + -2544.95171, 9.39480956] + - [4.39397985, 0.0104824038, -4.12729249e-06, 7.69401606e-10, -5.45062977e-14, + -3156.98524, 3.46508801] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3CO(104) +- name: CH2CO(107) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 954.86, 5000.0] + data: + - [3.48302322, 8.3298395e-03, 5.93439418e-06, -1.33942363e-08, 5.73146242e-12, + -7313.53185, 6.51896559] + - [5.88243931, 5.80175442e-03, -1.91267461e-06, 3.35921095e-10, -2.37401055e-14, + -8114.72342, -6.74192146] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CO(107) +- name: CO(108) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 773.46, 3000.0] + data: + - [3.50436, -2.19687e-04, 2.86273e-07, 1.45777e-09, -1.10934e-12, -1.4418e+04, + 3.82627] + - [2.99533, 1.2326e-03, -2.41456e-07, -6.00794e-11, 1.88822e-14, -1.4304e+04, + 6.37948] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: linear + well-depth: 91.7 + diameter: 3.69 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: CO(108) +- name: CH3O2(122) + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 485.87, 3000.0] + data: + - [3.97777, 1.26632e-03, 3.91236e-05, -6.38653e-08, 3.38549e-11, -419.2, + 8.00122] + - [2.07794, 0.0169081, -9.17003e-06, 2.40375e-09, -2.45819e-13, -234.6, + 15.7953] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3O2(122) +- name: C2H5(127) + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1006.87, 5000.0] + data: + - [3.68745369, 3.06903643e-03, 2.55868181e-05, -2.94070149e-08, 9.94048817e-12, + 1.31153653e+04, 6.96689045] + - [3.5378594, 0.0137310801, -5.2955984e-06, 9.71471553e-10, -6.80280131e-14, + 1.26351582e+04, 5.15538265] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H5(127) +- name: C2H5O2(128) + composition: {C: 2, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1009.29, 5000.0] + data: + - [2.88895036, 0.0185231843, 1.04545896e-05, -2.3520395e-08, 9.42795251e-12, + -4266.35662, 15.0608494] + - [7.15145375, 0.0156282147, -6.04673667e-06, 1.12072539e-09, -7.93644919e-14, + -5839.74985, -9.07472578] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 395.0 + diameter: 4.037 + dipole: 1.3 + rotational-relaxation: 1.0 + note: NOx2018 + note: C2H5O2(128) +- name: CHCHO(145) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 969.35, 5000.0] + data: + - [3.32152972, 9.95618464e-03, 8.23604256e-06, -1.9300187e-08, 8.37532054e-12, + 1.81505831e+04, 9.47653313] + - [7.7385777, 3.93436297e-03, -1.33191249e-06, 2.69037465e-10, -2.15564636e-14, + 1.67208307e+04, -14.6534127] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CHCHO(145) +- name: C3H3(149) + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 537.53, 3000.0] + data: + - [3.94764, 3.19149e-03, 5.64828e-05, -1.18956e-07, 7.50654e-11, 4.10223e+04, + 5.4829] + - [3.91782, 0.0150707, -9.19614e-06, 2.84527e-09, -3.46567e-13, 4.08571e+04, + 4.04168] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 252.0 + diameter: 4.76 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C3H3(149) +- name: NC3H7(175) + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [10.0, 884.51, 3000.0] + data: + - [3.88543, 0.011543, 2.92989e-05, -3.97022e-08, 1.46868e-11, 1.03806e+04, + 8.66992] + - [1.27653, 0.0308464, -1.61647e-05, 4.15729e-09, -4.2115e-13, 1.05485e+04, + 19.2765] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: NC3H7(175) +- name: IC3H7(176) + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1029.98, 5000.0] + data: + - [3.23518579, 0.011101601, 2.80213867e-05, -3.59458757e-08, 1.23657295e-11, + 9053.75554, 11.9813575] + - [4.36582811, 0.0214399422, -8.48558174e-06, 1.56801566e-09, -1.09812925e-13, + 8039.56499, 2.70055246] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: IC3H7(176) +- name: C3H6(177) + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [10.0, 535.91, 3000.0] + data: + - [4.01917, -1.64489e-03, 7.34043e-05, -1.07739e-07, 5.18992e-11, 955.155, + 6.98837] + - [-0.301518, 0.0306041, -1.68588e-05, 4.54589e-09, -4.80696e-13, 1418.26, + 25.138] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C3H6(177) +- name: NC3H7O2(178) + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 401.32, 3000.0] + data: + - [3.47381, 0.0578817, -2.38343e-04, 6.11233e-07, -5.31602e-10, -8196.22, + 11.9037] + - [1.247, 0.0402143, -2.33129e-05, 6.51511e-09, -7.05963e-13, -7696.49, + 24.6131] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 420.255 + diameter: 6.025 + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from + Joback method) + note: NC3H7O2(178) +- name: NC3H7O2H(179) + composition: {C: 3, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1639.51, 5000.0] + data: + - [1.72478365, 0.0452897849, -2.97046063e-05, 1.00459882e-08, -1.39808638e-12, + -2.40744618e+04, 20.2774842] + - [11.0853986, 0.0224521706, -8.810281e-06, 1.54981314e-09, -1.02549389e-13, + -2.71438232e+04, -29.5099268] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 420.255 + diameter: 6.025 + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from + Joback method) + note: NC3H7O2H(179) +- name: IC3H7O2(180) + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1582.75, 5000.0] + data: + - [1.95850853, 0.0414289169, -2.7443671e-05, 9.49419018e-09, -1.36273338e-12, + -9431.92011, 18.3291848] + - [9.88460391, 0.0213977555, -8.45982365e-06, 1.49806067e-09, -9.97237175e-14, + -1.19409304e+04, -23.5490353] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 422.794 + diameter: 6.057 + note: Epsilon & sigma estimated with Tc=549.08 K, Pc=35.9 bar (from + Joback method) + note: IC3H7O2(180) +- name: C4H5-N(188) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 937.72, 5000.0] + data: + - [2.64256537, 0.0163335672, 3.86229728e-05, -6.71383146e-08, 2.83605805e-11, + 4.17296359e+04, 13.2819832] + - [12.9704389, 6.69132397e-03, -1.00073711e-06, 1.67609542e-10, -1.71443095e-14, + 3.82796987e+04, -43.9473732] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.002 + diameter: 5.18 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C4H5-N(188) +- name: C3H6OOH1-3(195) + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1415.64, 5000.0] + data: + - [1.73075086, 0.0457840786, -3.51688619e-05, 1.42447708e-08, -2.3609148e-12, + 1161.00655, 22.4745594] + - [10.8293597, 0.0200751659, -7.92782117e-06, 1.41611468e-09, -9.53843899e-14, + -1415.05516, -24.5834464] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 420.255 + diameter: 6.025 + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from + Joback method) + note: C3H6OOH1-3(195) +- name: NC3H7O(261) + composition: {C: 3, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1050.44, 5000.0] + data: + - [2.48999716, 0.0272741545, 1.66470967e-06, -1.66153737e-08, 7.01483197e-12, + -6000.75684, 15.8164073] + - [7.46142019, 0.0213307621, -8.39406434e-06, 1.53868961e-09, -1.07023858e-13, + -7761.72227, -11.8230959] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 402.352 + diameter: 5.826 + note: Epsilon & sigma estimated with Tc=522.54 K, Pc=38.39 bar (from + Joback method) + note: NC3H7O(261) +- name: PC4H9(264) + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1050.57, 5000.0] + data: + - [2.25388213, 0.0316763377, 2.89995493e-06, -1.98048963e-08, 8.20503682e-12, + 7652.64289, 17.2724543] + - [7.59590694, 0.0260842163, -1.01718546e-05, 1.8518897e-09, -1.28169377e-13, + 5716.37206, -12.6365678] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.002 + diameter: 5.176 + rotational-relaxation: 1.0 + note: GRI-Mech + note: PC4H9(264) +- name: C4H8-1(270) + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1007.28, 5000.0] + data: + - [2.58773856, 0.0232776837, 1.93416352e-05, -3.55501549e-08, 1.36908232e-11, + -1918.72967, 14.5750278] + - [7.20513157, 0.0236362247, -9.0315393e-06, 1.65393585e-09, -1.16020021e-13, + -3797.32241, -12.4423997] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.002 + diameter: 5.176 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C4H8-1(270) +- name: CdCCdCCJdO(406) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1399.0, 5000.0] + data: + - [-0.218492, 0.05921, -5.89241e-05, 2.97412e-08, -5.85245e-12, 1.20601e+04, + 25.5969] + - [15.3178, 0.0127353, -4.35883e-06, 6.76913e-10, -3.92771e-14, 7605.83, + -54.36] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 423.356 + diameter: 5.638 + note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from + Joback method) + note: CdCCdCCJdO(406) +- name: c-C4H5(852) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [-2.63976, 0.0415492, -2.1921e-05, -4.6559e-09, 6.13489e-12, 3.53738e+04, + 35.7018] + - [6.74672, 0.017283, -6.51686e-06, 9.89176e-10, -3.46049e-14, 3.28084e+04, + -12.9129] + note: 'Thermo library: JetSurF2.0' + transport: + model: gas + geometry: nonlinear + well-depth: 381.31 + diameter: 5.503 + note: Epsilon & sigma estimated with Tc=495.21 K, Pc=43.17 bar (from + Joback method) + note: c-C4H5(852) +- name: cC6H8-13(1049) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1374.0, 5000.0] + data: + - [-9.28596, 0.0790151, -5.35608e-05, 1.65155e-08, -1.81087e-12, 1.03775e+04, + 64.4512] + - [18.0508, 0.0197853, -7.09477e-06, 1.1369e-09, -6.74331e-14, 544.318, + -83.8058] + note: 'Thermo library: JetSurF2.0' + transport: + model: gas + geometry: nonlinear + well-depth: 437.763 + diameter: 6.135 + note: Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from + Joback method) + note: cC6H8-13(1049) +- name: C6H8(1196) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 941.21, 5000.0] + data: + - [1.3843356, 0.0414404627, 1.94312828e-05, -6.16723579e-08, 2.86519359e-11, + 1.76317437e+04, 19.3255527] + - [16.9617903, 0.0157224789, -4.10136391e-06, 6.95779347e-10, -5.2655742e-14, + 1.290624e+04, -64.4087581] + note: |- + Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsHH) + group(Cds-CdsHH) + transport: + model: gas + geometry: nonlinear + well-depth: 396.052 + diameter: 5.514 + note: Epsilon & sigma estimated with Tc=514.35 K, Pc=44.56 bar (from + Joback method) + note: C6H8(1196) +- name: C8H12O(1300) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 990.99, 5000.0] + data: + - [-0.784598494, 0.0899723716, -4.86862666e-05, -6.58423604e-09, 1.05030113e-11, + 1.92130216e+04, 36.1181216] + - [21.555854, 0.0327090561, -1.1825749e-05, 2.13096173e-09, -1.49865676e-13, + 1.31691636e+04, -79.6130474] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 506.119 + diameter: 7.114 + note: Epsilon & sigma estimated with Tc=657.30 K, Pc=26.52 bar (from + Joback method) + note: CCCC[C]=CC=C[O](1300) +- name: C6H7O(1325) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 501.09, 3000.0] + data: + - [3.89588, 6.51104e-03, 1.74717e-04, -3.51549e-07, 2.20617e-10, 1.12072e+04, + 13.151] + - [0.246218, 0.0562825, -3.60518e-05, 1.10582e-08, -1.29971e-12, 1.13139e+04, + 25.6513] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 454.209 + diameter: 6.248 + note: Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from + Joback method) + note: '[CH2]CC1=CC=CO1(1325)' +- name: C5H5O(1326) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 563.02, 3000.0] + data: + - [4.1537, -0.0147656, 2.19245e-04, -3.93122e-07, 2.25597e-10, 6062.27, + 10.4373] + - [0.720469, 0.043979, -2.87874e-05, 8.94419e-09, -1.05631e-12, 5904.39, + 20.1931] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 437.704 + diameter: 5.935 + note: Epsilon & sigma estimated with Tc=568.45 K, Pc=39.51 bar (from + Joback method) + note: '[CH2]C1=CC=CO1(1326)' +- name: C8H12O(1331) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1422.52, 5000.0] + data: + - [0.235480234, 0.0731979676, -3.27701373e-05, 3.12442554e-09, 9.9452214e-13, + 3.19776378e+04, 42.566695] + - [14.2540093, 0.0471711088, -1.9447133e-05, 3.49863507e-09, -2.34333238e-13, + 2.66343354e+04, -34.7677453] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- + CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: CCCCC1=CC[C-]=[O+]1(1331) +- name: C8H12O(1334) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 401.31, 3000.0] + data: + - [3.25224, 0.0794415, -1.94696e-04, 5.2014e-07, -4.82219e-10, 1636.37, + 14.6291] + - [-1.47343, 0.0837098, -5.05432e-05, 1.46935e-08, -1.65032e-12, 2360.58, + 37.4104] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 485.116 + diameter: 6.774 + note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from + Joback method) + note: CCCCC1=CC1C=O(1334) +- name: C8H13O(1335) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 409.88, 3000.0] + data: + - [3.20802, 0.0828488, -1.93479e-04, 4.88833e-07, -4.3837e-10, -1.12694e+04, + 15.0563] + - [-1.1183, 0.0844412, -5.06222e-05, 1.46421e-08, -1.6386e-12, -1.05735e+04, + 36.2328] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 485.602 + diameter: 7.087 + note: Epsilon & sigma estimated with Tc=630.65 K, Pc=25.74 bar (from + Joback method) + note: CCCCC1=C[CH]CO1(1335) +- name: C8H12O(1339) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1320.02, 5000.0] + data: + - [0.339551623, 0.0834571683, -5.96621925e-05, 2.31180458e-08, -3.879505e-12, + -9230.44036, 32.6496377] + - [11.2443928, 0.0504125695, -2.21119376e-05, 4.15348552e-09, -2.87772937e-13, + -1.21093511e+04, -22.9875711] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- + CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + transport: + model: gas + geometry: nonlinear + well-depth: 425.096 + diameter: 6.618 + note: Epsilon & sigma estimated with Tc=552.07 K, Pc=27.67 bar (from + Joback method) + note: CCCCC=CC=C=O(1339) +- name: C8H11O(1346) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 895.15, 5000.0] + data: + - [0.303323369, 0.0877096432, -8.17337675e-05, 4.73144803e-08, -1.22290897e-11, + 1.93741047e+04, 33.2826643] + - [7.94285193, 0.0535730329, -2.45325205e-05, 4.71462933e-09, -3.31967212e-13, + 1.80063674e+04, -2.72764226] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- + CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 425.096 + diameter: 6.618 + note: Epsilon & sigma estimated with Tc=552.07 K, Pc=27.67 bar (from + Joback method) + note: CCCC[C]=CC=C=O(1346) +- name: C5H5O(1347) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 522.26, 3000.0] + data: + - [3.8243, 0.0142624, 9.58273e-05, -2.05043e-07, 1.28307e-10, 1.93336e+04, + 10.8506] + - [2.3081, 0.0413833, -2.66096e-05, 8.1072e-09, -9.43177e-13, 1.92805e+04, + 15.1556] + note: 'Thermo library: 2FFOH_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 423.356 + diameter: 5.638 + note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from + Joback method) + note: C=[C]C=CC=O(1347) +- name: C#CCCCC(1348) + composition: {C: 6, H: 10} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1478.25, 5000.0] + data: + - [1.09982062, 0.059789392, -4.16322406e-05, 1.54238226e-08, -2.3843909e-12, + 1.22341183e+04, 22.0311758] + - [11.7814129, 0.0308860023, -1.23035396e-05, 2.19703565e-09, -1.47487865e-13, + 9076.11045, -33.676312] + note: 'Thermo library: CH' + transport: + model: gas + geometry: nonlinear + well-depth: 386.657 + diameter: 5.806 + note: Epsilon & sigma estimated with Tc=502.15 K, Pc=37.27 bar (from + Joback method) + note: C#CCCCC(1348) +- name: C8H12O(1354) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 975.01, 5000.0] + data: + - [-0.826103499, 0.0918818042, -5.29078633e-05, -3.02809174e-09, 9.69478923e-12, + 1.45416014e+04, 35.389699] + - [21.1449863, 0.0333953997, -1.16226602e-05, 2.03727384e-09, -1.40988428e-13, + 8752.79032, -77.7669236] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 506.119 + diameter: 7.114 + note: Epsilon & sigma estimated with Tc=657.30 K, Pc=26.52 bar (from + Joback method) + note: CCCCC=C[C]=C[O](1354) +- name: C8H12O(1363) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1469.42, 5000.0] + data: + - [0.427798614, 0.0843755638, -5.80281007e-05, 2.01754396e-08, -2.98014217e-12, + -5529.13881, 31.3076131] + - [12.8539201, 0.05054977, -2.34984913e-05, 4.50963099e-09, -3.14847476e-13, + -9180.99093, -33.4237009] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cd- + Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cdd-CdsCds) + transport: + model: gas + geometry: nonlinear + well-depth: 484.307 + diameter: 6.753 + note: Epsilon & sigma estimated with Tc=628.97 K, Pc=29.67 bar (from + Joback method) + note: CCCCC=C=CC=O(1363) +- name: C8H10O(1374) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 954.51, 3000.0] + data: + - [3.88655, 0.0345258, 5.89857e-05, -9.11122e-08, 3.4538e-11, -4800.35, + 13.4459] + - [5.33081, 0.0607871, -3.30644e-05, 8.64683e-09, -8.79868e-13, -6548.08, + -1.16544] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 487.37 + diameter: 6.661 + note: Epsilon & sigma estimated with Tc=632.95 K, Pc=31.11 bar (from + Joback method) + note: C=CCCC1=CC=CO1(1374) +- name: C8H10O(1397) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 978.89, 3000.0] + data: + - [3.81184, 0.0389082, 4.4101e-05, -7.39641e-08, 2.79506e-11, -5844.45, + 13.3112] + - [5.99719, 0.0592058, -3.17889e-05, 8.22197e-09, -8.28918e-13, -7672.62, + -4.33782] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 497.61 + diameter: 6.733 + note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from + Joback method) + note: CC=CCC1=CC=CO1(1397) +- name: C8H10O(1422) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 896.43, 3000.0] + data: + - [3.78183, 0.0353137, 6.06882e-05, -9.80531e-08, 3.90448e-11, -7156.51, + 12.1851] + - [3.8316, 0.0639914, -3.5656e-05, 9.56015e-09, -9.96266e-13, -8326.61, + 5.47374] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 497.61 + diameter: 6.733 + note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from + Joback method) + note: CCC=CC1=CC=CO1(1422) +- name: C7H8O(1423) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 491.0, 3000.0] + data: + - [3.90206, 6.14075e-03, 1.98698e-04, -3.90066e-07, 2.42028e-10, -1227.94, + 14.0542] + - [-1.35218, 0.0670738, -4.28363e-05, 1.30828e-08, -1.53089e-12, -930.494, + 33.4402] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 471.419 + diameter: 6.351 + note: Epsilon & sigma estimated with Tc=612.23 K, Pc=34.72 bar (from + Joback method) + note: C=CCC1=CC=CO1(1423) +- name: C8H11O(1433) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1004.9, 5000.0] + data: + - [0.558351028, 0.0589946994, 1.2037553e-05, -5.33514543e-08, 2.32945498e-11, + 4698.63167, 33.2886701] + - [15.4920813, 0.0382489831, -1.4759933e-05, 2.74850806e-09, -1.95936172e-13, + -256.638529, -48.5527905] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) + transport: + model: gas + geometry: nonlinear + well-depth: 489.834 + diameter: 6.904 + note: Epsilon & sigma estimated with Tc=636.15 K, Pc=28.08 bar (from + Joback method) + note: '[CH2]C(CC)C1=CC=CO1(1433)' +- name: C8H11O(1442) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 949.45, 5000.0] + data: + - [-0.28780917, 0.068004011, 2.80231925e-05, -9.59612594e-08, 4.46137006e-11, + 3557.82635, 22.9671953] + - [25.4920818, 0.0248143305, -7.09773834e-06, 1.27083618e-09, -9.73404916e-14, + -4286.18456, -115.596898] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 492.531 + diameter: 7.13 + note: Epsilon & sigma estimated with Tc=639.65 K, Pc=25.64 bar (from + Joback method) + note: CCC1CC12[CH]C=CO2(1442) +- name: C6H6O(1445) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 544.58, 3000.0] + data: + - [3.93169, 3.99842e-03, 1.44338e-04, -2.55706e-07, 1.41873e-10, 144.451, + 10.6399] + - [-1.50358, 0.0570902, -3.81717e-05, 1.21239e-08, -1.46421e-12, 541.161, + 31.7658] + note: 'Thermo library: 2BF_xmr_2027_b_lib' + transport: + model: gas + geometry: nonlinear + well-depth: 455.261 + diameter: 6.038 + note: Epsilon & sigma estimated with Tc=591.25 K, Pc=39.01 bar (from + Joback method) + note: C=CC1=CC=CO1(1445) +- name: C8H12O(1531) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 963.28, 5000.0] + data: + - [-0.368290535, 0.0705751034, 2.07847427e-05, -8.59919803e-08, 4.00320001e-11, + 2.21399195e+04, 29.5496011] + - [24.9956374, 0.0274778788, -9.00312707e-06, 1.68544277e-09, -1.27651155e-13, + 1.43664373e+04, -106.852972] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1,2-Cyclopentadiene) + transport: + model: gas + geometry: nonlinear + well-depth: 478.918 + diameter: 6.816 + note: Epsilon & sigma estimated with Tc=621.97 K, Pc=28.54 bar (from + Joback method) + note: CCCCC1C=C=CO1(1531) +- name: C8H13O(1572) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 440.29, 3000.0] + data: + - [2.82771, 0.117338, -3.2983e-04, 6.64213e-07, -4.95918e-10, 2351.35, + 15.5104] + - [2.69908, 0.076003, -4.42056e-05, 1.24843e-08, -1.37151e-12, 2774.66, + 20.704] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 471.429 + diameter: 6.729 + note: Epsilon & sigma estimated with Tc=612.25 K, Pc=29.19 bar (from + Joback method) + note: '[CH]=CCC(=O)CCCC(1572)' +- name: C8H13O(1583) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 2140.73, 5000.0] + data: + - [-0.21817785, 0.0840211383, -5.05102626e-05, 1.38973297e-08, -1.49524313e-12, + 4786.40775, 36.5465069] + - [27.8130916, 0.0316431963, -1.38086318e-05, 2.46749958e-09, -1.60414671e-13, + -7214.85899, -120.02359] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 473.238 + diameter: 6.789 + note: Epsilon & sigma estimated with Tc=614.59 K, Pc=28.54 bar (from + Joback method) + note: CCCC[C]=CCC=O(1583) +- name: C5H5O3(1619) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 974.5, 3000.0] + data: + - [3.95233, 0.0266522, 3.22401e-05, -5.5974e-08, 2.16969e-11, -3237.89, + 13.7542] + - [7.38045, 0.0366825, -2.0297e-05, 5.34622e-09, -5.44941e-13, -5050.44, + -8.56773] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 517.905 + diameter: 6.8 + note: Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from + Joback method) + note: '[O]OCC1=CC=CO1(1619)' +- name: C5H5O3(1620) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 949.62, 5000.0] + data: + - [1.7116119, 0.0299925757, 5.161812e-05, -9.48192299e-08, 4.00178857e-11, + 5080.6245, 25.8475654] + - [17.6912513, 0.013827966, -3.63670843e-06, 6.88067195e-10, -5.71247105e-14, + -260.350115, -62.5609573] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- + CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1OC=CC1O[O](1620) +- name: C5H5O3(1621) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 937.73, 5000.0] + data: + - [1.20568531, 0.0402882832, 3.46268034e-05, -8.62296792e-08, 3.92947233e-11, + -3200.74229, 21.7975903] + - [21.17567, 8.81736399e-03, -9.52362977e-07, 1.48630408e-10, -1.88249065e-14, + -9307.65, -85.8542975] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1C=CC(O[O])O1(1621) +- name: C5H6O3(1629) + composition: {C: 5, H: 6, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.35, 5000.0] + data: + - [1.42652246, 0.0338261154, 5.55232586e-05, -1.03168112e-07, 4.34055219e-11, + -1.31889108e+04, 26.1122158] + - [19.5349878, 0.0150499594, -4.37306219e-06, 8.68296079e-10, -7.22131085e-14, + -1.92574708e+04, -74.0617424] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- + CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1OC=CC1OO(1629) +- name: C5H6O3(1630) + composition: {C: 5, H: 6, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.27, 5000.0] + data: + - [0.919985299, 0.0441327157, 3.84736671e-05, -9.44677564e-08, 4.26165508e-11, + -2.14702528e+04, 22.0642131] + - [23.0063358, 0.0100607947, -1.70075524e-06, 3.31647183e-10, -3.41410663e-14, + -2.82990345e+04, -97.2810423] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1C=CC(OO)O1(1630) +- name: C5H5O2(1649) + composition: {C: 5, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1242.99, 5000.0] + data: + - [1.8841372, 0.0395975597, -1.21515566e-05, -6.19333848e-09, 3.2972396e-12, + 444.228742, 18.8360666] + - [10.4937156, 0.0254459461, -1.14309696e-05, 2.19322904e-09, -1.54048558e-13, + -2743.18389, -28.7849137] + note: 'Thermo library: 2FFOH_thermo + radical(CCOJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 492.651 + diameter: 6.482 + note: Epsilon & sigma estimated with Tc=639.81 K, Pc=34.12 bar (from + Joback method) + note: C=C1C=CC([O])O1(1649) +- name: C5H5O3(1665) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 937.89, 5000.0] + data: + - [0.840782107, 0.0506886967, 9.34544494e-06, -6.15622548e-08, 3.08455656e-11, + 2461.89003, 22.6384837] + - [21.4893936, 0.0101086352, -1.69673273e-06, 2.68628116e-10, -2.50847069e-14, + -3499.76209, -86.7887619] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1[C]=CC(OO)O1(1665) +- name: C8H11O(1730) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 2182.68, 5000.0] + data: + - [0.145861904, 0.0754259246, -4.30122973e-05, 1.14899299e-08, -1.20809445e-12, + 2.12062701e+04, 31.1324035] + - [24.5289058, 0.0307419771, -1.23046593e-05, 2.11088159e-09, -1.33851769e-13, + 1.0562039e+04, -105.534313] + note: 'Thermo library: 2BF_thermo_wo_rotors + radical(CC(C)CJ=O)' + transport: + model: gas + geometry: nonlinear + well-depth: 485.116 + diameter: 6.774 + note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from + Joback method) + note: CCCCC1=CC1[C]=O(1730) +- name: C8H12O(1732) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1103.25, 5000.0] + data: + - [-0.114435612, 0.0770239176, -2.86175362e-05, -1.07662065e-08, 7.59766728e-12, + 3.05574271e+04, 43.8668132] + - [15.698471, 0.0445439843, -1.82467053e-05, 3.38515015e-09, -2.35909903e-13, + 2.55558581e+04, -40.829633] + note: |- + Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopropane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: CCCCC1[C]C1C=O(1732) +- name: C5H5O3(1765) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 768.51, 5000.0] + data: + - [0.978956286, 0.0718039286, -8.96235281e-05, 6.68113636e-08, -2.09310028e-11, + 2959.61536, 21.4131684] + - [8.20494254, 0.0341962929, -1.62251952e-05, 3.14444349e-09, -2.21353158e-13, + 1848.88609, -11.5459491] + note: 'Thermo library: 2FFOH_thermo + radical(C=CJC=C)' + transport: + model: gas + geometry: nonlinear + well-depth: 517.905 + diameter: 6.8 + note: Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from + Joback method) + note: OOCC1=[C]C=CO1(1765) +- name: C6H7O(1777) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 537.63, 3000.0] + data: + - [3.91485, 5.05625e-03, 1.60959e-04, -2.9543e-07, 1.69391e-10, 6296.87, + 11.5333] + - [-1.05845, 0.0593558, -3.87989e-05, 1.21151e-08, -1.44555e-12, 6581.63, + 30.1152] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 459.513 + diameter: 6.292 + note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from + Joback method) + note: '[CH2]C=C1C=CCO1(1777)' +- name: C6H7O(1785) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.53, 5000.0] + data: + - [1.11108195, 0.0395267758, 5.08382097e-05, -1.06801183e-07, 4.72328021e-11, + 1.0313237e+04, 14.4307994] + - [22.0971193, 0.0109219979, -1.30279385e-06, 1.94418737e-10, -2.25877153e-14, + 3711.78847, -99.7120007] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 464.951 + diameter: 6.614 + note: Epsilon & sigma estimated with Tc=603.83 K, Pc=30.32 bar (from + Joback method) + note: '[CH]1C=COC12CC2(1785)' +- name: C6H7O(1786) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 513.84, 3000.0] + data: + - [3.90854, 5.60096e-03, 1.67409e-04, -3.22572e-07, 1.94635e-10, 1766.71, + 12.2228] + - [-0.408214, 0.0573908, -3.6865e-05, 1.13385e-08, -1.3362e-12, 1970.25, + 27.8382] + note: 'Thermo library: 2BF_xmr_2027_b_lib' + transport: + model: gas + geometry: nonlinear + well-depth: 459.513 + diameter: 6.292 + note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from + Joback method) + note: CC=C1C=C[CH]O1(1786) +- name: C6H8O(1809) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 415.01, 3000.0] + data: + - [3.94577, 3.48377e-03, 1.76294e-04, -3.35829e-07, 2.08503e-10, -1.42788e+04, + 12.5052] + - [-2.24759, 0.0632592, -4.00525e-05, 1.21819e-08, -1.42391e-12, -1.37654e+04, + 36.9293] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 454.209 + diameter: 6.248 + note: Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from + Joback method) + note: CCC1=CC=CO1(1809) +- name: C8H12O(1825) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1352.26, 5000.0] + data: + - [0.290914735, 0.0870204154, -6.33455609e-05, 2.40595504e-08, -3.92076246e-12, + 4811.09441, 28.3101535] + - [12.3220745, 0.0514319245, -2.38686721e-05, 4.59726903e-09, -3.22640815e-13, + 1557.26034, -33.3639048] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H) + ring(Cyclopropene) + transport: + model: gas + geometry: nonlinear + well-depth: 485.116 + diameter: 6.774 + note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from + Joback method) + note: CCCCC1C=C1C=O(1825) +- name: C7H8O(1844) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 406.52, 3000.0] + data: + - [3.91245, 6.10783e-03, 2.2196e-04, -4.9083e-07, 3.52032e-10, -4264.17, + 12.4152] + - [-0.940128, 0.0656655, -4.13773e-05, 1.24912e-08, -1.44852e-12, -3967.23, + 30.2579] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 481.913 + diameter: 6.423 + note: Epsilon & sigma estimated with Tc=625.86 K, Pc=34.32 bar (from + Joback method) + note: CC=CC1=CC=CO1(1844) +- name: C8H10O(1884) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1604.04, 5000.0] + data: + - [0.213016972, 0.0733430437, -4.22200172e-05, 1.06354658e-08, -8.92491002e-13, + 3.24176799e+04, 41.6659012] + - [18.6675541, 0.0359011334, -1.52284477e-05, 2.75129775e-09, -1.83315278e-13, + 2.53937478e+04, -59.5267731] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: CC[C]CC1=CC=CO1-2(1884) +- name: C8H10O(1890) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 818.33, 3000.0] + data: + - [3.7437, 0.0332799, 7.58135e-05, -1.24901e-07, 5.3185e-11, -5168.03, + 13.228] + - [2.51122, 0.067574, -3.88659e-05, 1.07391e-08, -1.14967e-12, -5912.88, + 13.1434] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 490.836 + diameter: 6.697 + note: Epsilon & sigma estimated with Tc=637.45 K, Pc=30.83 bar (from + Joback method) + note: C=CC(C)C1=CC=CO1(1890) +- name: C6H7O(1912) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.32, 5000.0] + data: + - [1.44691159, 0.0314577683, 6.41925103e-05, -1.16051572e-07, 4.92262666e-11, + 1.98351853e+04, 17.9826525] + - [21.1263311, 0.0106211209, -1.81285046e-06, 3.62823138e-10, -3.74019523e-14, + 1.33248503e+04, -90.6076778] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s2_3_5_ene_1) + radical(C2CsJOC(O)) + transport: + model: gas + geometry: nonlinear + well-depth: 438.867 + diameter: 6.159 + note: Epsilon & sigma estimated with Tc=569.96 K, Pc=35.43 bar (from + Joback method) + note: CC1[C]2OC=CC21(1912) +- name: C6H8O(1955) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.32, 5000.0] + data: + - [1.78967116, 0.0227900346, 9.03427196e-05, -1.41098034e-07, 5.79161312e-11, + -9545.30471, 19.2652601] + - [19.0616079, 0.0148119332, -2.52747355e-06, 4.11246522e-10, -3.81827829e-14, + -1.56582595e+04, -78.3133828] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 459.513 + diameter: 6.292 + note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from + Joback method) + note: CC=C1C=CCO1(1955) +- name: C6H7O3(1957) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 953.38, 5000.0] + data: + - [0.535725941, 0.0561495481, 1.30040186e-05, -6.63089385e-08, 3.18434088e-11, + -7510.73296, 26.7010183] + - [21.3343213, 0.0183623088, -5.38565481e-06, 9.8295322e-10, -7.58321663e-14, + -1.37250079e+04, -84.4393991] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cds- + Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 534.53 + diameter: 7.052 + note: Epsilon & sigma estimated with Tc=694.19 K, Pc=28.75 bar (from + Joback method) + note: CC=C1C=CC(O[O])O1(1957) +- name: C6H7O3(1959) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1061.49, 5000.0] + data: + - [0.792017403, 0.0574202586, -1.40099091e-05, -2.0911684e-08, 1.10567705e-11, + -7201.75006, 31.216413] + - [15.7023967, 0.0287103287, -1.22670358e-05, 2.37905945e-09, -1.71786097e-13, + -1.19151819e+04, -48.8988708] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 536.614 + diameter: 7.145 + note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from + Joback method) + note: CC(O[O])C1=CC=CO1(1959) +- name: C5H5O(2020) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 657.78, 3000.0] + data: + - [3.78789, 0.0200424, 5.2441e-05, -1.06687e-07, 5.63814e-11, 2.1506e+04, + 13.219] + - [3.56331, 0.0373359, -2.33171e-05, 6.908e-09, -7.83573e-13, 2.11909e+04, + 11.5892] + note: 'Thermo library: 2FFOH_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 423.356 + diameter: 5.638 + note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from + Joback method) + note: C=C[C]=CC=O(2020) +- name: C5H5O(2021) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1149.47, 3000.0] + data: + - [3.76748, 0.0305573, -5.63605e-06, -8.88655e-09, 4.00913e-12, 2.6002e+04, + 11.7433] + - [8.08007, 0.0258387, -1.29045e-05, 3.11581e-09, -2.94852e-13, 2.43309e+04, + -12.6198] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 457.697 + diameter: 6.067 + note: Epsilon & sigma estimated with Tc=594.41 K, Pc=38.67 bar (from + Joback method) + note: C=CC=C=C[O](2021) +- name: C6H11O(2185) + composition: {C: 6, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1055.96, 5000.0] + data: + - [0.493572334, 0.0673090653, -3.64472099e-05, 1.63245703e-09, 3.70949376e-12, + -1.6804025e+04, 28.7122231] + - [14.1678739, 0.0330109148, -1.25861092e-05, 2.26306192e-09, -1.55651078e-13, + -2.06676118e+04, -42.6228583] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 456.53 + diameter: 6.586 + note: Epsilon & sigma estimated with Tc=592.90 K, Pc=30.16 bar (from + Joback method) + note: C=C([O])CCCC(2185) +- name: C8H13O(2200) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 436.53, 3000.0] + data: + - [3.00409, 0.0984215, -2.05629e-04, 3.98567e-07, -3.0438e-10, -1.33153e+04, + 14.1057] + - [2.00668, 0.0800874, -4.82245e-05, 1.40061e-08, -1.57399e-12, -1.29665e+04, + 21.0891] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 499.25 + diameter: 7.07 + note: Epsilon & sigma estimated with Tc=648.38 K, Pc=26.65 bar (from + Joback method) + note: C=CC=C([O])CCCC(2200) +- name: C6H7O3(2382) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1138.66, 5000.0] + data: + - [0.375349169, 0.0683640671, -4.08505473e-05, 5.24030922e-09, 2.22473023e-12, + -1536.8118, 31.5540321] + - [16.6867588, 0.0289193574, -1.24106295e-05, 2.36109617e-09, -1.66845982e-13, + -6408.96879, -54.3400265] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 536.614 + diameter: 7.145 + note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from + Joback method) + note: CC(OO)C1=C[C]=CO1(2382) +- name: '[CH2][O](2650)' + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 913.73, 5000.0] + data: + - [3.75380243, 9.14454756e-04, 1.9024569e-05, -2.74219438e-08, 1.13106149e-11, + 2.30493087e+04, 7.30876041] + - [6.6277049, 9.65132193e-05, 1.05665423e-06, -2.22960012e-10, 1.39112043e-14, + 2.20330707e+04, -8.98391726] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) + radical(CsJOH)' + transport: + model: gas + geometry: nonlinear + well-depth: 366.34 + diameter: 5.189 + note: Epsilon & sigma estimated with Tc=475.77 K, Pc=49.45 bar (from + Joback method) + note: '[CH2][O](2650)' +- name: C8H13O2(2655) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 172.69, 3000.0] + data: + - [3.77815, 0.0256921, 6.62404e-04, -3.43751e-06, 5.9816e-09, -3.51461e+04, + 13.6953] + - [1.94883, 0.088289, -5.69798e-05, 1.77579e-08, -2.12429e-12, -3.5113e+04, + 18.4347] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 545.865 + diameter: 7.818 + note: Epsilon & sigma estimated with Tc=708.92 K, Pc=21.55 bar (from + Joback method) + note: CCCCC1(O)[CH]C=CO1(2655) +- name: C8H13O2(2658) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1158.57, 3000.0] + data: + - [3.25869, 0.075439, -3.01202e-05, -4.53347e-09, 4.44475e-12, -3.50556e+04, + 15.9068] + - [12.6582, 0.0591093, -2.98519e-05, 7.32329e-09, -7.05537e-13, -3.83156e+04, + -35.4936] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 544.757 + diameter: 7.667 + note: Epsilon & sigma estimated with Tc=707.48 K, Pc=22.81 bar (from + Joback method) + note: CCCCC1=C[CH]C(O)O1(2658) +- name: C8H13O2(2692) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.85, 5000.0] + data: + - [-1.72157997, 0.103740414, -4.52268277e-05, -3.26174202e-08, 2.48888592e-11, + -3.51577905e+04, 39.0647893] + - [29.6320411, 0.0254295259, -7.12231802e-06, 1.20193964e-09, -8.7591367e-14, + -4.35171531e+04, -123.28886] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCCCC(O)=CC=C[O](2692) +- name: C2H2O(2693) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.06, 5000.0] + data: + - [3.31418663, 0.0119133585, -4.99567374e-07, -9.18412686e-09, 4.80382397e-12, + 3.12576705e+04, 8.0964938] + - [6.90178035, 4.59360576e-03, -1.36480517e-06, 2.32155864e-10, -1.65662593e-14, + 3.02283525e+04, -10.8670382] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.876 + diameter: 4.998 + note: Epsilon & sigma estimated with Tc=464.77 K, Pc=54.07 bar (from + Joback method) + note: C1=CO1(2693) +- name: C6H6O(2697) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1405.19, 5000.0] + data: + - [1.3244098, 0.0561727808, -4.32063905e-05, 1.72705009e-08, -2.84720554e-12, + 3.03418068e+04, 23.6366914] + - [11.8733327, 0.0261443188, -1.1151867e-05, 2.06281805e-09, -1.41577862e-13, + 2.73771588e+04, -30.844217] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- + Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 450.443 + diameter: 6.024 + note: Epsilon & sigma estimated with Tc=584.99 K, Pc=38.87 bar (from + Joback method) + note: '[CH2]C=[C]C=CC=O(2697)' +- name: C6H10(2733) + composition: {C: 6, H: 10} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1277.66, 5000.0] + data: + - [1.34117453, 0.060373953, -4.36676183e-05, 1.74710429e-08, -3.04357911e-12, + 3.54796985e+04, 22.304177] + - [8.90571165, 0.0366915291, -1.58640068e-05, 2.96350369e-09, -2.04891764e-13, + 3.35467132e+04, -16.0438982] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + + group(CdJ2_singlet-Cds) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: '[C]=CCCCC(2733)' +- name: C8H13O2(2841) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.01, 5000.0] + data: + - [-1.77093014, 0.106788131, -5.63522446e-05, -2.14212037e-08, 2.1434211e-11, + -3.55976177e+04, 39.3328761] + - [29.1900314, 0.0250289016, -6.51399033e-06, 1.02935604e-09, -7.26387571e-14, + -4.36032497e+04, -119.804842] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCCCC([O])=CC=CO(2841) +- name: C8H12O2(2847) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1051.06, 3000.0] + data: + - [3.63711, 0.0555207, 1.96968e-05, -5.09892e-08, 1.94118e-11, -4.18009e+04, + 14.4274] + - [8.80494, 0.0642603, -3.33163e-05, 8.3502e-09, -8.18702e-13, -4.44563e+04, + -18.226] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 553.838 + diameter: 7.526 + note: Epsilon & sigma estimated with Tc=719.27 K, Pc=24.51 bar (from + Joback method) + note: CCCCC1=CC=C(O)O1(2847) +- name: C8H12O2(2871) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.23, 5000.0] + data: + - [-0.41179581, 0.0702428871, 2.97614771e-05, -9.76316655e-08, 4.47255074e-11, + -3.99362715e+04, 33.7377661] + - [25.2845111, 0.0288388075, -8.95650409e-06, 1.63688471e-09, -1.2351504e-13, + -4.78719457e+04, -104.880293] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 549.834 + diameter: 7.483 + note: Epsilon & sigma estimated with Tc=714.07 K, Pc=24.75 bar (from + Joback method) + note: CCCC=C1C=CC(O)O1(2871) +- name: C6H11O(3037) + composition: {C: 6, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1782.29, 5000.0] + data: + - [1.1706102, 0.0623113639, -3.66778336e-05, 1.07040461e-08, -1.29540322e-12, + -1.26303635e+04, 28.1137026] + - [12.3524823, 0.037215552, -1.55566014e-05, 2.80354327e-09, -1.87194717e-13, + -1.66161843e+04, -32.2942282] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + + group(Cds-OdCsCs) + radical(CCJCC=O) + transport: + model: gas + geometry: nonlinear + well-depth: 437.621 + diameter: 6.311 + note: Epsilon & sigma estimated with Tc=568.34 K, Pc=32.84 bar (from + Joback method) + note: CC[CH]CC(C)=O(3037) +- name: C5H5O3(3170) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 858.97, 5000.0] + data: + - [0.381256786, 0.087904066, -1.41270522e-04, 1.22767046e-07, -4.14689342e-11, + 5395.80674, 27.6965623] + - [9.02302669, 0.0315578142, -1.47527481e-05, 2.74789442e-09, -1.85524208e-13, + 4505.29622, -9.22307919] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 452.06 + diameter: 6.547 + note: Epsilon & sigma estimated with Tc=587.09 K, Pc=30.39 bar (from + Joback method) + note: C=CC(C=C=O)O[O](3170) +- name: C8H12O2(3189) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 948.39, 5000.0] + data: + - [-1.71686862, 0.106237996, -6.07052981e-05, -1.38180824e-08, 1.77292374e-11, + -1.93003528e+04, 38.9216729] + - [28.6705967, 0.0253151976, -7.43392053e-06, 1.25777489e-09, -9.00104962e-14, + -2.71887541e+04, -117.270961] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- + Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCCC=C([O])[CH]C=CO(3189) +- name: C8H12O2(3210) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 705.19, 5000.0] + data: + - [-0.400606036, 0.106884433, -1.31884737e-04, 1.16083546e-07, -4.55305334e-11, + -3.86941235e+04, 36.1018964] + - [4.41640582, 0.0706030232, -3.56559772e-05, 7.09730415e-09, -5.06954727e-13, + -3.91507646e+04, 16.1244257] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + transport: + model: gas + geometry: nonlinear + well-depth: 522.777 + diameter: 7.015 + note: Epsilon & sigma estimated with Tc=678.93 K, Pc=28.57 bar (from + Joback method) + note: CCCCC(=O)C=CC=O(3210) +- name: C5H5O2(3323) + composition: {C: 5, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 758.17, 3000.0] + data: + - [3.61595, 0.0345417, 7.20875e-06, -3.9373e-08, 2.08164e-11, -7616.44, + 12.1497] + - [4.96354, 0.038593, -2.28877e-05, 6.50717e-09, -7.14399e-13, -8141.56, + 3.90602] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 491.74 + diameter: 6.344 + note: Epsilon & sigma estimated with Tc=638.62 K, Pc=36.33 bar (from + Joback method) + note: C=C([O])C=CC=O(3323) +- name: C7H12O(3335) + composition: {C: 7, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 897.74, 5000.0] + data: + - [0.938425916, 0.0752946509, -5.49538792e-05, 2.54426106e-08, -5.94471862e-12, + -2.38873237e+04, 28.2487342] + - [4.54503798, 0.0592247861, -2.81031375e-05, 5.50294693e-09, -3.91936425e-13, + -2.45348786e+04, 11.2380064] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + transport: + model: gas + geometry: nonlinear + well-depth: 454.791 + diameter: 6.417 + note: Epsilon & sigma estimated with Tc=590.64 K, Pc=32.47 bar (from + Joback method) + note: C=CC(=O)CCCC(3335) +- name: C4H5(3388) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [10.0, 571.43, 3000.0] + data: + - [3.93948, 3.49602e-03, 9.04391e-05, -1.65406e-07, 9.2877e-11, 5.15412e+04, + 8.08093] + - [1.80522, 0.0321821, -2.09448e-05, 6.63747e-09, -8.087e-13, 5.15607e+04, + 15.2194] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 366.854 + diameter: 5.294 + note: Epsilon & sigma estimated with Tc=476.43 K, Pc=46.66 bar (from + Joback method) + note: '[CH2]C1C=C1(3388)' +- name: C4H5(3408) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [10.0, 640.72, 3000.0] + data: + - [4.20573, -0.0163335, 1.5194e-04, -2.30359e-07, 1.13589e-10, 5.00476e+04, + 8.37246] + - [-0.288581, 0.0347828, -2.17122e-05, 6.4939e-09, -7.43773e-13, 5.01502e+04, + 24.3607] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 364.794 + diameter: 5.389 + note: Epsilon & sigma estimated with Tc=473.76 K, Pc=43.97 bar (from + Joback method) + note: '[CH]1C2CC12(3408)' +- name: C6H8O(3457) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 944.66, 5000.0] + data: + - [1.92537304, 0.0236063532, 7.74867051e-05, -1.20095099e-07, 4.85100498e-11, + -4456.61354, 20.0685393] + - [15.9312573, 0.0200851031, -5.50073352e-06, 9.83107088e-10, -7.64034874e-14, + -9591.80572, -59.8786541] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 444.85 + diameter: 6.118 + note: Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from + Joback method) + note: C=C1OC=CC1C(3457) +- name: C6H8O(3458) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 929.97, 5000.0] + data: + - [1.66475715, 0.0187927688, 1.17494951e-04, -1.80038065e-07, 7.42843648e-11, + -1.02910843e+04, 18.9465027] + - [23.8034476, 7.11261536e-03, 1.58357704e-06, -3.46259735e-10, 1.04359173e-14, + -1.80213447e+04, -105.675714] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- + Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 444.85 + diameter: 6.118 + note: Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from + Joback method) + note: C=C1C=CC(C)O1(3458) +- name: C8H12O2(3461) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1800.99, 5000.0] + data: + - [-0.701443926, 0.0959574627, -6.51605035e-05, 2.08070801e-08, -2.64760068e-12, + -1.3091151e+04, 36.7530612] + - [24.7191858, 0.0394986869, -1.81377694e-05, 3.40096783e-09, -2.31433666e-13, + -2.22476856e+04, -100.842874] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- + Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 558.458 + diameter: 7.374 + note: Epsilon & sigma estimated with Tc=725.27 K, Pc=26.27 bar (from + Joback method) + note: CCCC[C]=C[CH]C(=O)O(3461) +- name: C8H11O2(3480) + composition: {C: 8, H: 11, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1004.25, 3000.0] + data: + - [3.71895, 0.04884, 3.41209e-05, -6.66925e-08, 2.54081e-11, -3.54868e+04, + 15.1174] + - [7.50839, 0.0641397, -3.41287e-05, 8.75152e-09, -8.75443e-13, -3.77805e+04, + -10.8112] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 551.214 + diameter: 7.32 + note: Epsilon & sigma estimated with Tc=715.86 K, Pc=26.52 bar (from + Joback method) + note: CCCCC1=C[CH]C(=O)O1(3480) +- name: C8H12O2(3499) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1047.58, 5000.0] + data: + - [0.109507271, 0.0682493325, 2.73706676e-06, -4.49079181e-08, 1.96441877e-11, + -4.03188334e+04, 35.8691586] + - [16.3427876, 0.0446310784, -1.8379698e-05, 3.4907353e-09, -2.49064218e-13, + -4.58251219e+04, -53.249348] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 579.274 + diameter: 7.569 + note: Epsilon & sigma estimated with Tc=752.30 K, Pc=25.2 bar (from + Joback method) + note: CCCC1C(=O)C=CC1O(3499) +- name: C8H12O2(3525) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 938.42, 5000.0] + data: + - [-0.441774753, 0.0761019363, 4.88886236e-06, -6.97886976e-08, 3.52851436e-11, + -4.08035629e+04, 31.4850133] + - [23.0264045, 0.0303209626, -8.65157411e-06, 1.43675693e-09, -1.01976767e-13, + -4.75969438e+04, -92.9715026] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 554.326 + diameter: 7.524 + note: Epsilon & sigma estimated with Tc=719.90 K, Pc=24.56 bar (from + Joback method) + note: CCC=CC1=CCC(O)O1(3525) +- name: C8H12O2(3585) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1072.35, 5000.0] + data: + - [-1.38790055, 0.116762242, -1.22649475e-04, 6.90391594e-08, -1.56073828e-11, + -9310.57542, 39.7710343] + - [18.9833067, 0.0407749767, -1.63585634e-05, 2.95932792e-09, -2.01982425e-13, + -1.36795821e+04, -59.9312162] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCC=CC([O])=CC[CH]O(3585) +- name: C8H12O2(3601) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.76, 5000.0] + data: + - [-1.59062684, 0.0895431273, 1.16099635e-05, -1.08977404e-07, 5.68492751e-11, + -2.65418418e+04, 34.2543973] + - [37.0571243, 8.82082147e-03, 2.02044419e-06, -5.39025751e-10, 2.80586166e-14, + -3.73781718e+04, -169.139467] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 542.127 + diameter: 7.364 + note: Epsilon & sigma estimated with Tc=704.06 K, Pc=25.61 bar (from + Joback method) + note: CCCC1OC1=CC=CO(3601) +- name: C8H11O(3608) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 927.05, 5000.0] + data: + - [-0.20367157, 0.0979450232, -1.017801e-04, 6.16053079e-08, -1.57784674e-11, + 1.9781041e+04, 33.7592286] + - [11.2331907, 0.0485970852, -2.19324025e-05, 4.18397486e-09, -2.93317712e-13, + 1.76605582e+04, -20.5505643] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- + CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(Cds_P) + transport: + model: gas + geometry: nonlinear + well-depth: 417.828 + diameter: 6.568 + note: Epsilon & sigma estimated with Tc=542.63 K, Pc=27.82 bar (from + Joback method) + note: '[CH]=C(C=C=O)CCCC(3608)' +- name: C8H11O(3731) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 475.94, 5000.0] + data: + - [0.896324491, 0.0816350176, -3.38573994e-05, -8.82063276e-08, 1.03673777e-10, + 1.34014526e+04, 32.1892381] + - [6.87920221, 0.0551363248, -2.53006895e-05, 4.80356006e-09, -3.33287402e-13, + 1.25625765e+04, 4.93743575] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- + CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(RCCJCC) + transport: + model: gas + geometry: nonlinear + well-depth: 417.828 + diameter: 6.568 + note: Epsilon & sigma estimated with Tc=542.63 K, Pc=27.82 bar (from + Joback method) + note: C=C(C=C=O)C[CH]CC(3731) +- name: C7H8O(3872) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 939.34, 5000.0] + data: + - [0.836906299, 0.0397653364, 7.42613982e-05, -1.39091996e-07, 5.98763222e-11, + 1.38264947e+04, 17.7048192] + - [25.3023483, 0.011280325, -1.12796811e-06, 2.00545588e-10, -2.72397403e-14, + 5890.62394, -116.572033] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsOsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + transport: + model: gas + geometry: nonlinear + well-depth: 483.401 + diameter: 6.497 + note: Epsilon & sigma estimated with Tc=627.79 K, Pc=33.26 bar (from + Joback method) + note: CC1C=C=CC=CO1(3872) +- name: C4H5O2(4012) + composition: {C: 4, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 969.56, 5000.0] + data: + - [2.26099251, 0.0247794061, 3.11485394e-05, -5.94121659e-08, 2.46287722e-11, + 2.35483222e+04, 19.6370244] + - [12.684813, 0.0150437644, -5.25929537e-06, 1.01223476e-09, -7.69917912e-14, + 1.99633125e+04, -38.3936509] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 462.614 + diameter: 6.298 + note: Epsilon & sigma estimated with Tc=600.80 K, Pc=34.93 bar (from + Joback method) + note: '[O]OC1C=CC1(4012)' +- name: C8H12O2(4192) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 950.49, 5000.0] + data: + - [-0.348127162, 0.0659866486, 4.62380917e-05, -1.18082615e-07, 5.2834986e-11, + -4.00159958e+04, 34.3227954] + - [26.7368332, 0.0259582228, -7.3018997e-06, 1.32944307e-09, -1.03866781e-13, + -4.85054494e+04, -112.544494] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 558.876 + diameter: 7.564 + note: Epsilon & sigma estimated with Tc=725.81 K, Pc=24.36 bar (from + Joback method) + note: CC=CC=C1CCC(O)O1(4192) +- name: C8H10O(4207) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 942.46, 5000.0] + data: + - [0.718824944, 0.0425471025, 8.05576904e-05, -1.44081689e-07, 6.07712608e-11, + 434.235972, 28.7666179] + - [23.361088, 0.0214076526, -5.1011423e-06, 9.02954088e-10, -7.41089224e-14, + -7162.68373, -96.7888419] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 492.486 + diameter: 6.705 + note: Epsilon & sigma estimated with Tc=639.59 K, Pc=30.83 bar (from + Joback method) + note: C=CCC=C1C=CCO1(4207) +- name: C[C]CC(4509) + composition: {C: 4, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1802.44, 5000.0] + data: + - [2.23551121, 0.0362128221, -1.62669897e-05, 2.77200357e-09, -6.63967431e-14, + 3.42663131e+04, 25.2570554] + - [10.5026352, 0.0226351107, -8.93619334e-06, 1.52845623e-09, -9.75139237e-14, + 3.05114758e+04, -21.6464092] + note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + group(CsJ2_singlet-CsH)' + transport: + model: gas + geometry: nonlinear + well-depth: 531.4 + diameter: 4.687 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C[C]CC(4509) +- name: C8H10O(4557) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1592.14, 5000.0] + data: + - [0.146403401, 0.0746283121, -4.28014265e-05, 1.08457327e-08, -9.13917856e-13, + 2.0473349e+04, 27.7571379] + - [18.7302634, 0.0366647823, -1.52554068e-05, 2.75366561e-09, -1.83772243e-13, + 1.34498086e+04, -74.0152597] + note: 'Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P)' + transport: + model: gas + geometry: nonlinear + well-depth: 491.236 + diameter: 6.659 + note: Epsilon & sigma estimated with Tc=637.97 K, Pc=31.39 bar (from + Joback method) + note: '[CH2]C=CC(=O)C=C[CH]C(4557)' +- name: C6H8O(4568) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 953.26, 5000.0] + data: + - [1.10791146, 0.0439018448, 2.8271108e-05, -7.59591395e-08, 3.4214944e-11, + 5677.18408, 21.252864] + - [19.5188662, 0.0156562378, -4.40076451e-06, 8.22350743e-10, -6.56910092e-14, + -59.6544207, -78.3677004] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 435.666 + diameter: 5.992 + note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from + Joback method) + note: C=C1OC1C=CC(4568) +- name: C6H8O(4569) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 408.41, 3000.0] + data: + - [3.94571, 3.53401e-03, 1.79427e-04, -3.48007e-07, 2.20564e-10, -1.69976e+04, + 12.2197] + - [-2.0498, 0.0626945, -3.94724e-05, 1.19508e-08, -1.39248e-12, -1.65116e+04, + 35.7307] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 492.192 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from + Joback method) + note: CC1C=CC(=O)C1(4569) +- name: C6H8O(4572) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1015.17, 5000.0] + data: + - [0.679045101, 0.0630300813, -3.69067922e-05, 4.90807572e-10, 4.95259796e-12, + 1.13000585e+04, 25.3072664] + - [15.6085603, 0.0242139432, -9.11820894e-06, 1.65760535e-09, -1.16092578e-13, + 7237.78972, -52.0220849] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 465.987 + diameter: 6.445 + note: Epsilon & sigma estimated with Tc=605.18 K, Pc=32.84 bar (from + Joback method) + note: C=C([O])[CH]C=CC(4572) +- name: C7H8O(4707) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 927.13, 5000.0] + data: + - [1.15698885, 0.0314898244, 9.38786555e-05, -1.59905664e-07, 6.80807504e-11, + 1042.04023, 22.3660543] + - [24.8315934, 9.1332014e-03, 9.65938088e-07, -2.7616094e-10, 8.14923421e-15, + -6776.88471, -108.551715] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 476.685 + diameter: 6.394 + note: Epsilon & sigma estimated with Tc=619.07 K, Pc=34.4 bar (from + Joback method) + note: C=CC=C1C=CCO1(4707) +- name: C7H8O(4713) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1302.69, 5000.0] + data: + - [0.999550368, 0.0571955653, -2.4803018e-05, -5.93967751e-10, 2.07149725e-12, + 3.52482502e+04, 36.5764366] + - [13.0193005, 0.0345252827, -1.50927159e-05, 2.82638597e-09, -1.94988601e-13, + 3.09086285e+04, -29.2269582] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C[C]CC1=CC=CO1(4713) +- name: C7H8O(4796) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1029.3, 5000.0] + data: + - [1.81356392, 0.0334506364, 3.94738825e-05, -6.5877811e-08, 2.46719935e-11, + -1506.25721, 24.7392498] + - [10.7043722, 0.0346608277, -1.44040713e-05, 2.77206133e-09, -2.00093497e-13, + -5230.89995, -27.6127673] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- + CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 508.947 + diameter: 6.489 + note: Epsilon & sigma estimated with Tc=660.97 K, Pc=35.14 bar (from + Joback method) + note: C=CC1CC=CC1=O(4796) +- name: C7H8O(4797) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 938.35, 5000.0] + data: + - [0.478383151, 0.052570536, 3.18800707e-05, -9.47944144e-08, 4.43541786e-11, + 1.62643922e+04, 25.0351555] + - [25.245376, 0.0100503456, -9.48912673e-07, 1.4468377e-10, -2.01621263e-14, + 8840.31607, -107.667539] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 453.058 + diameter: 6.096 + note: Epsilon & sigma estimated with Tc=588.39 K, Pc=37.73 bar (from + Joback method) + note: C=CC=C1OC1C=C(4797) +- name: C7H8O(4800) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 929.88, 5000.0] + data: + - [0.306202624, 0.0672865366, -2.50091596e-05, -2.61154691e-08, 1.82484429e-11, + 1.83833472e+04, 27.9966354] + - [19.7153494, 0.019385276, -5.1498526e-06, 8.07032106e-10, -5.58877824e-14, + 1.32350475e+04, -72.503737] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 492.215 + diameter: 6.614 + note: Epsilon & sigma estimated with Tc=639.24 K, Pc=32.1 bar (from + Joback method) + note: '[CH2]C=CC([O])=CC=C(4800)' +- name: C6H8O(5069) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.67, 5000.0] + data: + - [1.01649185, 0.0463883382, 2.3216179e-05, -7.38341098e-08, 3.47089145e-11, + 4939.74845, 20.6222227] + - [20.0715272, 0.0137551157, -2.74416464e-06, 4.33634236e-10, -3.57375649e-14, + -763.479737, -81.4619054] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 450.147 + diameter: 6.165 + note: Epsilon & sigma estimated with Tc=584.61 K, Pc=36.25 bar (from + Joback method) + note: CC=CC=C1CO1(5069) +- name: C6H8O(5080) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 907.38, 3000.0] + data: + - [3.68354, 0.0343724, 2.2519e-05, -4.86233e-08, 2.00519e-11, 4583.45, + 12.0424] + - [4.38916, 0.0475629, -2.62339e-05, 6.99501e-09, -7.2692e-13, 3784.33, + 5.00897] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 482.546 + diameter: 6.264 + note: Epsilon & sigma estimated with Tc=626.68 K, Pc=37.04 bar (from + Joback method) + note: CC=CC1CC1=O(5080) +- name: C8H13O(5152) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1378.27, 5000.0] + data: + - [-0.910311894, 0.0972548604, -7.83160061e-05, 3.33603645e-08, -5.75751204e-12, + -1.19190041e+04, 35.1395107] + - [19.2507114, 0.0387438204, -1.46372851e-05, 2.55911543e-09, -1.70577379e-13, + -1.74764765e+04, -68.5940357] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 508.392 + diameter: 7.137 + note: Epsilon & sigma estimated with Tc=660.25 K, Pc=26.38 bar (from + Joback method) + note: CC=CC([O])=CCCC(5152) +- name: C8H10O(5215) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 977.65, 5000.0] + data: + - [-0.167572695, 0.0787635763, -3.97808873e-05, -8.46991776e-09, 1.02040289e-11, + 1.77770685e+04, 34.5247889] + - [18.437702, 0.0313323945, -1.10284007e-05, 1.94165174e-09, -1.34457769e-13, + 1.27680256e+04, -61.8268604] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 508.523 + diameter: 6.926 + note: Epsilon & sigma estimated with Tc=660.42 K, Pc=28.87 bar (from + Joback method) + note: '[CH2]C=CC([O])=CCC=C(5215)' +- name: C8H10O(5230) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 960.45, 5000.0] + data: + - [0.0326340894, 0.0637073656, 1.83397668e-05, -7.87977949e-08, 3.70333295e-11, + 1.56569159e+04, 31.4634647] + - [23.8593141, 0.0221831666, -6.93511888e-06, 1.30483268e-09, -1.00855745e-13, + 8418.43847, -96.3811368] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 469.442 + diameter: 6.409 + note: Epsilon & sigma estimated with Tc=609.67 K, Pc=33.65 bar (from + Joback method) + note: C=CCC=C1OC1C=C(5230) +- name: C8H10O(5314) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1040.07, 5000.0] + data: + - [0.0189478985, 0.0753872982, -3.80798371e-05, -3.37869091e-09, 6.42371799e-12, + 1.52846969e+04, 31.3626627] + - [16.6033201, 0.0349707892, -1.34883387e-05, 2.45818409e-09, -1.71145907e-13, + 1.05711534e+04, -55.3742845] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(cyclopropanone) + transport: + model: gas + geometry: nonlinear + well-depth: 500.851 + diameter: 6.503 + note: Epsilon & sigma estimated with Tc=650.46 K, Pc=34.36 bar (from + Joback method) + note: C=CCC1C(=O)C1C=C(5314) +- name: C8H10O(5316) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 940.48, 5000.0] + data: + - [-0.236089703, 0.0658928242, 2.59975664e-05, -9.76555702e-08, 4.67135353e-11, + 1.3884026e+04, 30.0066714] + - [27.891323, 0.0150633696, -2.66547973e-06, 4.47447211e-10, -4.13837148e-14, + 5550.66769, -120.142165] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 469.442 + diameter: 6.409 + note: Epsilon & sigma estimated with Tc=609.67 K, Pc=33.65 bar (from + Joback method) + note: C=CC=C1OC1CC=C(5316) +- name: C6H8O(5930) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 3221.89, 5000.0] + data: + - [2.18951712, 0.0487867616, -2.50786677e-05, 5.43599707e-09, -4.40316817e-13, + -7061.67261, 21.5705687] + - [24.4690157, 0.0157832732, -7.22572443e-06, 1.22716146e-09, -7.37945567e-14, + -1.86447488e+04, -107.677532] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd- + Cd(CO)H) + group(Cds-CdsHH) + transport: + model: gas + geometry: nonlinear + well-depth: 448.606 + diameter: 5.964 + note: Epsilon & sigma estimated with Tc=582.60 K, Pc=39.91 bar (from + Joback method) + note: C=CC(=O)C=CC(5930) +- name: C5H5O5(5963) + composition: {C: 5, H: 5, O: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 893.15, 5000.0] + data: + - [0.846424536, 0.076343278, -8.03044158e-05, 4.88437167e-08, -1.28294597e-11, + -1.2883484e+04, 31.9028883] + - [8.82498247, 0.0406107098, -2.02927993e-05, 4.04929832e-09, -2.91012731e-13, + -1.43086799e+04, -5.68738091] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 602.053 + diameter: 7.641 + note: Epsilon & sigma estimated with Tc=781.89 K, Pc=25.46 bar (from + Joback method) + note: '[O]OC1=C(COO)OC=C1(5963)' +- name: C5H4O4(5985) + composition: {C: 5, H: 4, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1451.4, 5000.0] + data: + - [1.49478557, 0.0601557782, -4.74693102e-05, 1.7816039e-08, -2.75272165e-12, + -3.09269366e+04, 24.1447264] + - [12.7068024, 0.0292559242, -1.5534791e-05, 3.14767021e-09, -2.26133105e-13, + -3.41815622e+04, -34.1235752] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 563.551 + diameter: 6.981 + note: Epsilon & sigma estimated with Tc=731.88 K, Pc=31.24 bar (from + Joback method) + note: O=CC1=C(OO)C=CO1(5985) +- name: C6H8O(6376) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 964.35, 5000.0] + data: + - [0.917054661, 0.0588479234, -2.94686445e-05, -6.11153658e-09, 7.58125109e-12, + 7796.93542, 24.9738252] + - [14.0474483, 0.0248896778, -8.54241536e-06, 1.47056204e-09, -1.00235861e-13, + 4311.01858, -42.8395933] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 475.504 + diameter: 6.513 + note: Epsilon & sigma estimated with Tc=617.54 K, Pc=32.47 bar (from + Joback method) + note: '[CH2]C=CC([O])=CC(6376)' +- name: C3H5O(6833) + composition: {C: 3, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 959.49, 5000.0] + data: + - [2.5477541, 0.0242077096, 5.91108647e-06, -2.65779906e-08, 1.2397926e-11, + -2951.2827, 13.5322428] + - [10.1176283, 0.011534275, -3.79882035e-06, 6.81339259e-10, -4.93338904e-14, + -5273.19857, -27.2048502] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 412.196 + diameter: 5.687 + note: Epsilon & sigma estimated with Tc=535.32 K, Pc=42.28 bar (from + Joback method) + note: '[CH2]C=CO(6833)' +- name: C6H8(6849) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 964.82, 5000.0] + data: + - [1.91428643, 0.0303814034, 4.12306673e-05, -7.3828346e-08, 3.01046067e-11, + 3.1133668e+04, 22.343849] + - [12.8342492, 0.0235604551, -7.94561142e-06, 1.45847804e-09, -1.06798248e-13, + 2.72368311e+04, -39.2222668] + note: 'Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 406.008 + diameter: 5.795 + note: Epsilon & sigma estimated with Tc=527.28 K, Pc=39.36 bar (from + Joback method) + note: '[CH2]C=CC=C[CH2](6849)' +- name: C5H3O3(7177) + composition: {C: 5, H: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1285.72, 5000.0] + data: + - [1.34354436, 0.0500249212, -3.64736785e-05, 1.0767595e-08, -8.03751709e-13, + -2.93086996e+04, 22.1732539] + - [15.2626458, 0.0160742644, -7.77652511e-06, 1.54556476e-09, -1.10727212e-13, + -3.36609786e+04, -51.4828445] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 547.592 + diameter: 6.793 + note: Epsilon & sigma estimated with Tc=711.16 K, Pc=32.95 bar (from + Joback method) + note: '[O]C1=C(C=O)OC=C1(7177)' +- name: C6H8O(7194) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 387.5, 3000.0] + data: + - [3.94605, 3.61789e-03, 1.87232e-04, -3.77329e-07, 2.49636e-10, -1.51907e+04, + 12.2222] + - [-1.71502, 0.0620502, -3.89399e-05, 1.17537e-08, -1.36591e-12, -1.47519e+04, + 34.1671] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 492.192 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from + Joback method) + note: CC1C=CCC1=O(7194) +- name: C5H3O3(7265) + composition: {C: 5, H: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 946.75, 5000.0] + data: + - [1.61064708, 0.0326491772, 3.66737996e-05, -8.20174716e-08, 3.64329411e-11, + -2.24384255e+04, 21.9581593] + - [19.7331547, 6.15895422e-03, -6.97072395e-07, 1.67351053e-10, -2.20254229e-14, + -2.81141921e+04, -76.3333455] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + + group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) + transport: + model: gas + geometry: nonlinear + well-depth: 538.998 + diameter: 6.507 + note: Epsilon & sigma estimated with Tc=700.00 K, Pc=36.91 bar (from + Joback method) + note: O=[C]C1OC=CC1=O(7265) +- name: C4H3O2(7266) + composition: {C: 4, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 942.81, 5000.0] + data: + - [2.54529099, 0.0172296973, 4.17289295e-05, -7.22045883e-08, 3.03472941e-11, + -1.47620586e+04, 15.9573551] + - [13.8396235, 6.74274289e-03, -1.1380872e-06, 2.16038393e-10, -2.18942822e-14, + -1.85553437e+04, -46.6886968] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 485.553 + diameter: 6.297 + note: Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from + Joback method) + note: '[O]C1=COC=C1(7266)' +- name: C5H3O5(7308) + composition: {C: 5, H: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 927.43, 5000.0] + data: + - [0.347692923, 0.0470311653, 5.79367733e-05, -1.37492412e-07, 6.36587323e-11, + -4.02628683e+04, 29.2388068] + - [32.8768752, -7.47363555e-03, 7.33290692e-06, -1.37367136e-09, 7.96008098e-14, + -4.99862706e+04, -145.136948] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 618.973 + diameter: 7.482 + note: Epsilon & sigma estimated with Tc=803.86 K, Pc=27.88 bar (from + Joback method) + note: '[O]OC1(C=O)OC=CC1=O(7308)' +- name: C4H3O4(7310) + composition: {C: 4, H: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 955.23, 5000.0] + data: + - [1.69730441, 0.0305823529, 4.10493227e-05, -8.44416667e-08, 3.65514143e-11, + -2.47646495e+04, 22.91533] + - [19.1418705, 7.6890991e-03, -1.76057843e-06, 4.02976406e-10, -3.97196595e-14, + -3.03856122e+04, -72.4230806] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 557.394 + diameter: 6.836 + note: Epsilon & sigma estimated with Tc=723.89 K, Pc=32.92 bar (from + Joback method) + note: '[O]OC1OC=CC1=O(7310)' +- name: C8H11O(7414) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 961.73, 5000.0] + data: + - [0.280379534, 0.0602804994, 2.58964264e-05, -8.01668045e-08, 3.59967942e-11, + -4095.78979, 29.6946606] + - [20.0472186, 0.030761537, -1.025029e-05, 1.86147904e-09, -1.35919977e-13, + -1.03348014e+04, -77.5671198] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(3-Methylenecyclopentene) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 524.93 + diameter: 7.172 + note: Epsilon & sigma estimated with Tc=681.73 K, Pc=26.85 bar (from + Joback method) + note: C=C1C=C([O])C(CC)C1(7414) +- name: C7H8O(7420) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1134.61, 5000.0] + data: + - [0.750613098, 0.0728018631, -6.56802404e-05, 3.25356594e-08, -6.73625983e-12, + 8412.84446, 28.1723597] + - [11.5821216, 0.0346167129, -1.51988478e-05, 2.87467001e-09, -2.00874383e-13, + 5954.89259, -25.4515031] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cd-CdCs(CCO)) + group(Cds-CdsCsH) + + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + transport: + model: gas + geometry: nonlinear + well-depth: 400.527 + diameter: 6.055 + note: Epsilon & sigma estimated with Tc=520.16 K, Pc=34.04 bar (from + Joback method) + note: C=CCC(=C)C=C=O(7420) +- name: C4H5O2(7484) + composition: {C: 4, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 960.34, 5000.0] + data: + - [1.46838333, 0.039911552, 5.88388742e-06, -4.66470034e-08, 2.31080044e-11, + -1.69696905e+04, 21.4294259] + - [18.9099953, 5.92048441e-03, -1.40334027e-06, 3.27075879e-10, -3.20634561e-14, + -2.21022254e+04, -71.2913156] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + + radical(CCCJ=O) + transport: + model: gas + geometry: nonlinear + well-depth: 472.514 + diameter: 6.223 + note: Epsilon & sigma estimated with Tc=613.65 K, Pc=37 bar (from Joback + method) + note: O=[C]CC=CO(7484) +- name: C6H8O(7508) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1048.84, 5000.0] + data: + - [0.595094069, 0.0663934236, -4.98612868e-05, 1.50181994e-08, -3.14124757e-13, + 2.72743579e+04, 26.3748205] + - [15.3199477, 0.0240420482, -9.03610538e-06, 1.61830368e-09, -1.11425496e-13, + 2.34262143e+04, -48.9861412] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 466.198 + diameter: 6.453 + note: Epsilon & sigma estimated with Tc=605.45 K, Pc=32.73 bar (from + Joback method) + note: C=[C]C(C)C=C[O](7508) +- name: C4H3O4(7617) + composition: {C: 4, H: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 2564.13, 5000.0] + data: + - [2.82252821, 0.0427797269, -2.42949165e-05, 5.1913458e-09, -3.87095128e-13, + -2.72286417e+04, 11.0225915] + - [33.874221, 7.38478087e-04, -3.44434512e-06, 7.43500536e-10, -4.83251292e-14, + -4.52563137e+04, -172.124637] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 529.691 + diameter: 6.859 + note: Epsilon & sigma estimated with Tc=687.91 K, Pc=30.97 bar (from + Joback method) + note: '[O]C1=CC2OOC1O2(7617)' +- name: C8H10O(8037) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 936.11, 5000.0] + data: + - [0.492993957, 0.0472855228, 7.24554312e-05, -1.40184804e-07, 6.06809699e-11, + -3268.20708, 26.5546944] + - [24.9372008, 0.0187675218, -3.51856027e-06, 5.70200294e-10, -4.98529572e-14, + -1.11717098e+04, -107.530915] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 502.812 + diameter: 6.776 + note: Epsilon & sigma estimated with Tc=653.00 K, Pc=30.49 bar (from + Joback method) + note: CC=CC=C1C=CCO1(8037) +- name: C8H10O(8046) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 951.54, 5000.0] + data: + - [-0.191483656, 0.0684310011, 1.0258434e-05, -7.48721856e-08, 3.69006311e-11, + 1.19543975e+04, 29.2450877] + - [25.4022346, 0.0195982699, -5.3838945e-06, 9.79400931e-10, -7.72017924e-14, + 4423.73279, -106.935656] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 479.529 + diameter: 6.479 + note: Epsilon & sigma estimated with Tc=622.76 K, Pc=33.26 bar (from + Joback method) + note: C=CC1OC1=CC=CC(8046) +- name: C8H10O(8231) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 931.11, 5000.0] + data: + - [0.369197346, 0.0432747489, 9.96561513e-05, -1.79188836e-07, 7.70766957e-11, + -4014.03431, 26.9251011] + - [29.6742612, 0.0110764135, 5.87721134e-07, -1.86173319e-10, -1.32858314e-15, + -1.35328135e+04, -134.173247] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 488.581 + diameter: 6.605 + note: Epsilon & sigma estimated with Tc=634.52 K, Pc=31.99 bar (from + Joback method) + note: C=CC=C1C=CC(C)O1(8231) +- name: C8H10O(8367) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1123.38, 5000.0] + data: + - [0.887799521, 0.0555808875, 6.72783165e-07, -3.00125408e-08, 1.21777008e-11, + -5669.04289, 30.8425459] + - [12.7654695, 0.0414758593, -1.81311321e-05, 3.48265293e-09, -2.47149081e-13, + -1.01162783e+04, -35.7585512] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 492.321 + diameter: 6.647 + note: Epsilon & sigma estimated with Tc=639.38 K, Pc=31.63 bar (from + Joback method) + note: C=CCC1=CC=C(C)O1(8367) +- name: C8H11O(8514) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 988.46, 5000.0] + data: + - [-0.0677360057, 0.0734157038, -1.68992795e-05, -3.20209577e-08, 1.79413647e-11, + -6407.79041, 28.9169007] + - [18.6577432, 0.034065902, -1.24634156e-05, 2.26958258e-09, -1.60774539e-13, + -1.18891974e+04, -70.2069027] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds- + Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 538.29 + diameter: 7.282 + note: Epsilon & sigma estimated with Tc=699.08 K, Pc=26.3 bar (from + Joback method) + note: CCC1=C([O])C=C(C)C1(8514) +- name: C6H8O(8619) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1004.56, 5000.0] + data: + - [2.28965494, 0.021889905, 6.09740829e-05, -8.56524056e-08, 3.14953651e-11, + -1.38943261e+04, 20.9780896] + - [9.73499298, 0.0317650935, -1.27844341e-05, 2.46015635e-09, -1.79202691e-13, + -1.73843129e+04, -24.9006256] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- + CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 492.192 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from + Joback method) + note: CC1CC=CC1=O(8619) +- name: C6H8O(8620) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 953.26, 5000.0] + data: + - [1.10791146, 0.0439018448, 2.8271108e-05, -7.59591395e-08, 3.4214944e-11, + 5677.18408, 21.9460112] + - [19.5188662, 0.0156562378, -4.40076451e-06, 8.22350743e-10, -6.56910092e-14, + -59.6544207, -77.6745532] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 435.666 + diameter: 5.992 + note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from + Joback method) + note: C=CC1OC1=CC(8620) +- name: C5H6O3(8639) + composition: {C: 5, H: 6, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 944.01, 5000.0] + data: + - [0.382031717, 0.0599312645, -6.65718089e-06, -5.07406854e-08, 2.80361559e-11, + -102.420736, 25.9542981] + - [24.423176, 7.13111049e-03, -7.2649662e-07, 1.31543886e-10, -1.76863884e-14, + -6827.80992, -100.22532] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- + CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 501.016 + diameter: 6.552 + note: Epsilon & sigma estimated with Tc=650.67 K, Pc=33.61 bar (from + Joback method) + note: C=C1OC1C=COO(8639) +- name: C5H6O3(8642) + composition: {C: 5, H: 6, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 980.02, 5000.0] + data: + - [0.14853195, 0.0739802194, -5.87988953e-05, 1.33057553e-08, 2.8799597e-12, + 2249.63839, 29.4827034] + - [19.8881361, 0.0163329025, -5.64733802e-06, 1.01409097e-09, -7.24113507e-14, + -2720.10373, -70.9667998] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJO) + transport: + model: gas + geometry: nonlinear + well-depth: 532.259 + diameter: 7.01 + note: Epsilon & sigma estimated with Tc=691.25 K, Pc=29.16 bar (from + Joback method) + note: C=C([O])C=C[CH]OO(8642) +- name: C6H8O(8883) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 928.77, 5000.0] + data: + - [0.892818212, 0.0423755523, 5.04270381e-05, -1.12856791e-07, 5.11155455e-11, + 4193.9161, 20.9922212] + - [24.8102708, 6.06123684e-03, 1.36367682e-06, -3.23101378e-10, 1.28164285e-14, + -3125.31801, -108.113763] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 435.666 + diameter: 5.992 + note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from + Joback method) + note: C=CC=C1OC1C(8883) +- name: C8H13O2(10272) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1176.82, 5000.0] + data: + - [-1.43408067, 0.10380853, -7.54559384e-05, 2.28803954e-08, -1.4924048e-12, + -3.03365843e+04, 41.2674243] + - [23.6036353, 0.0378908837, -1.58897402e-05, 2.98921144e-09, -2.09646281e-13, + -3.75580622e+04, -89.246054] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- + Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + transport: + model: gas + geometry: nonlinear + well-depth: 540.725 + diameter: 7.499 + note: Epsilon & sigma estimated with Tc=702.24 K, Pc=24.19 bar (from + Joback method) + note: CCCCC(O)=CC[C]=O(10272) +- name: C7H13O(10279) + composition: {C: 7, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 994.8, 5000.0] + data: + - [-0.49317305, 0.0840774778, -4.00507807e-05, -1.13748318e-08, 1.13431371e-11, + -1.94496855e+04, 32.8379258] + - [19.8970522, 0.0339085105, -1.23807765e-05, 2.23375665e-09, -1.56718015e-13, + -2.50809379e+04, -73.3400272] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + transport: + model: gas + geometry: nonlinear + well-depth: 482.62 + diameter: 6.967 + note: Epsilon & sigma estimated with Tc=626.78 K, Pc=26.93 bar (from + Joback method) + note: '[CH2]C=C(O)CCCC(10279)' +- name: C4H6O(10309) + composition: {C: 4, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 578.48, 3000.0] + data: + - [3.87319, 7.38066e-03, 1.30378e-04, -2.60397e-07, 1.5354e-10, -1.02603e+04, + 9.08241] + - [3.75418, 0.0379279, -2.59055e-05, 8.53444e-09, -1.06895e-12, -1.07438e+04, + 5.29269] + note: 'Thermo library: 2FFOH_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 422.415 + diameter: 5.746 + note: Epsilon & sigma estimated with Tc=548.59 K, Pc=42 bar (from Joback + method) + note: C=CC(=C)O(10309) +- name: C4H5O(10382) + composition: {C: 4, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1044.92, 5000.0] + data: + - [2.2462308, 0.0308796472, -2.98714359e-06, -1.65815771e-08, 7.87407442e-12, + 3998.49458, 18.1245877] + - [10.3077015, 0.0168286628, -6.94609006e-06, 1.33911829e-09, -9.67983575e-14, + 1396.1502, -25.5124838] + note: 'Thermo library: CurranPentane + radical(C2JC=O)' + transport: + model: gas + geometry: nonlinear + well-depth: 403.601 + diameter: 5.472 + note: Epsilon & sigma estimated with Tc=524.16 K, Pc=46.47 bar (from + Joback method) + note: '[CH2]C(=O)C=C(10382)' +- name: C7H8O(13162) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 822.96, 5000.0] + data: + - [0.0582197275, 0.0954862431, -1.39939234e-04, 1.21863419e-07, -4.26651306e-11, + 4.43289711e+04, 38.781936] + - [7.40449464, 0.0450808578, -2.12746875e-05, 4.03213158e-09, -2.77212072e-13, + 4.36175824e+04, 7.79594587] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cd-CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds- + CdsHH) + group(CsJ2_singlet-CsH) + missing(Cdd-CdO2d) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C=C(C=C=O)C[C]C(13162) +- name: C7H8O3(13179) + composition: {C: 7, H: 8, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 969.59, 5000.0] + data: + - [0.464674641, 0.0461092339, 7.76023254e-05, -1.4077535e-07, 5.81318893e-11, + -1.8380592e+04, 35.3602683] + - [25.1113944, 0.0229615469, -8.07889212e-06, 1.67199573e-09, -1.35670965e-13, + -2.6851405e+04, -101.820521] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds- + CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclobutane) + transport: + model: gas + geometry: nonlinear + well-depth: 542.081 + diameter: 6.876 + note: Epsilon & sigma estimated with Tc=704.00 K, Pc=31.46 bar (from + Joback method) + note: C=CCC(=C)C1OOC1=O(13179) +- name: C8H11O(13262) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1009.3, 5000.0] + data: + - [-0.175772396, 0.0779874264, -3.29057787e-05, -1.33243256e-08, 1.08282129e-11, + -5570.14858, 27.2856001] + - [17.8672388, 0.0356652188, -1.33809907e-05, 2.42817184e-09, -1.69853133e-13, + -1.06988299e+04, -67.2926082] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- + CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + ring(Cyclopentadiene) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 529.783 + diameter: 7.199 + note: Epsilon & sigma estimated with Tc=688.03 K, Pc=26.79 bar (from + Joback method) + note: CCC1=CC(C)C=C1[O](13262) +- name: C7H8O(13282) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1022.48, 5000.0] + data: + - [1.90748715, 0.0305133209, 4.82478919e-05, -7.47732993e-08, 2.77297018e-11, + -4463.37201, 23.599515] + - [10.5831491, 0.0349164784, -1.44616244e-05, 2.78957368e-09, -2.0206498e-13, + -8241.80781, -28.2495854] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-CdCs(CO)) + group(Cd- + Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 517.355 + diameter: 6.512 + note: Epsilon & sigma estimated with Tc=671.89 K, Pc=35.35 bar (from + Joback method) + note: C=C1CC(C)=CC1=O(13282) +- name: C6H8(14272) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 982.46, 5000.0] + data: + - [2.05480921, 0.0286397006, 3.83663674e-05, -6.66297956e-08, 2.64360477e-11, + 2.60818017e+04, 17.9214575] + - [11.4504698, 0.0251393872, -9.35041629e-06, 1.75509978e-09, -1.27608191e-13, + 2.25583988e+04, -35.7768136] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- + CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + transport: + model: gas + geometry: nonlinear + well-depth: 413.101 + diameter: 5.831 + note: Epsilon & sigma estimated with Tc=536.50 K, Pc=39.31 bar (from + Joback method) + note: C=CC1C=CC1(14272) +- name: C5H6O3(14455) + composition: {C: 5, H: 6, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 926.58, 5000.0] + data: + - [0.291997913, 0.0623945662, -1.15934726e-05, -4.8835328e-08, 2.86587161e-11, + -839.913451, 25.3190893] + - [24.9973889, 5.19464116e-03, 9.4995127e-07, -2.61768515e-10, 1.26424824e-14, + -7541.08892, -103.441598] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 514.365 + diameter: 6.719 + note: Epsilon & sigma estimated with Tc=668.01 K, Pc=31.99 bar (from + Joback method) + note: OOC=CC=C1CO1(14455) +- name: C5H5O2(14481) + composition: {C: 5, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1501.52, 5000.0] + data: + - [1.18870928, 0.054689199, -4.44352821e-05, 1.77662781e-08, -2.81993406e-12, + -6296.82709, 23.6411038] + - [15.0288752, 0.0178197333, -7.60342137e-06, 1.41325844e-09, -9.72106616e-14, + -1.04531161e+04, -48.7555242] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + + group(Cdd-CdsCds) + radical(C=COJ) + transport: + model: gas + geometry: nonlinear + well-depth: 507.473 + diameter: 6.498 + note: Epsilon & sigma estimated with Tc=659.06 K, Pc=34.89 bar (from + Joback method) + note: CC(=O)C=C=C[O](14481) +- name: C5H5O2(14491) + composition: {C: 5, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 518.38, 3000.0] + data: + - [3.90551, 5.80128e-03, 1.47432e-04, -2.92743e-07, 1.79709e-10, -2.63417e+04, + 11.6629] + - [0.953177, 0.0480804, -3.13279e-05, 9.71242e-09, -1.14974e-12, -2.62976e+04, + 21.4396] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 415.341 + diameter: 6.067 + note: Epsilon & sigma estimated with Tc=539.40 K, Pc=35.1 bar (from + Joback method) + note: CC(=O)[CH]C=C=O(14491) +- name: C5H5O2(14579) + composition: {C: 5, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 991.86, 5000.0] + data: + - [2.2684232, 0.0150569562, 8.4762594e-05, -1.1969514e-07, 4.53629553e-11, + -2.45847094e+04, 16.1837536] + - [15.8873166, 0.0182668282, -8.00543268e-06, 1.74742779e-09, -1.40383676e-13, + -3.01458376e+04, -63.8231091] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 506.022 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=657.17 K, Pc=36.55 bar (from + Joback method) + note: CC1=C[CH]C(=O)O1(14579) +- name: C4H5O(14585) + composition: {C: 4, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1132.18, 5000.0] + data: + - [2.3202809, 0.0314518649, -1.20023413e-05, -3.66116058e-09, 2.72755682e-12, + 1.24615694e+04, 18.0132584] + - [8.91198057, 0.0180851872, -7.43845001e-06, 1.39193581e-09, -9.74408637e-14, + 1.0333069e+04, -17.4145272] + note: 'Thermo library: CurranPentane + radical(Cds_P)' + transport: + model: gas + geometry: nonlinear + well-depth: 403.601 + diameter: 5.472 + note: Epsilon & sigma estimated with Tc=524.16 K, Pc=46.47 bar (from + Joback method) + note: '[CH]=CC(C)=O(14585)' +- name: C6H6O(14760) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1109.38, 5000.0] + data: + - [1.51544649, 0.0469655971, -2.2489074e-05, -1.35168145e-09, 3.01073491e-12, + 2.09281382e+04, 21.3551796] + - [11.4251121, 0.0244531307, -9.92181307e-06, 1.83603502e-09, -1.27834896e-13, + 1.79160291e+04, -31.1478257] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) + transport: + model: gas + geometry: nonlinear + well-depth: 411.996 + diameter: 6.129 + note: Epsilon & sigma estimated with Tc=535.06 K, Pc=33.76 bar (from + Joback method) + note: O=C=CC=C1CC1(14760) +- name: C5H5O4(14916) + composition: {C: 5, H: 5, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1009.71, 5000.0] + data: + - [0.656133574, 0.0573668953, -1.18627797e-05, -3.13802187e-08, 1.68860587e-11, + -1.34442239e+04, 26.0815934] + - [19.7792525, 0.0180535444, -7.59982504e-06, 1.55162042e-09, -1.18470577e-13, + -1.91637062e+04, -75.5605065] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs- + CsOsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_3_5_ene_1) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 532.575 + diameter: 7.031 + note: Epsilon & sigma estimated with Tc=691.66 K, Pc=28.91 bar (from + Joback method) + note: '[O]OCC1=CC2OC2O1(14916)' +- name: C6H6O(15175) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1576.18, 5000.0] + data: + - [1.49713546, 0.0499095718, -3.25917494e-05, 1.12628325e-08, -1.62369809e-12, + 2.2879159e+04, 24.9779011] + - [10.8098313, 0.0262759978, -1.01004446e-05, 1.74983502e-09, -1.14829626e-13, + 1.99434607e+04, -24.1877931] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 392.745 + diameter: 6.015 + note: Epsilon & sigma estimated with Tc=510.06 K, Pc=34.04 bar (from + Joback method) + note: '[CH2]C([CH2])=CC=C=O(15175)' +- name: C6H6O(15289) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 544.09, 3000.0] + data: + - [3.92456, 4.43827e-03, 1.46061e-04, -2.63717e-07, 1.48717e-10, -3593.72, + 10.702] + - [-0.941348, 0.0554431, -3.65478e-05, 1.14853e-08, -1.37708e-12, -3289.68, + 29.1437] + note: 'Thermo library: 2BF_xmr_2038' + transport: + model: gas + geometry: nonlinear + well-depth: 497.116 + diameter: 6.218 + note: Epsilon & sigma estimated with Tc=645.61 K, Pc=39.01 bar (from + Joback method) + note: C=C1C=CC(=O)C1(15289) +- name: C5H5O4(16142) + composition: {C: 5, H: 5, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 989.69, 5000.0] + data: + - [1.30486314, 0.0426293498, 2.03893411e-05, -5.84673709e-08, 2.53390823e-11, + -3.3047613e+04, 27.8595057] + - [16.3053316, 0.0218429732, -8.48993729e-06, 1.66135028e-09, -1.24497184e-13, + -3.79679315e+04, -54.2110561] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds- + Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 577.235 + diameter: 7.129 + note: Epsilon & sigma estimated with Tc=749.66 K, Pc=30.06 bar (from + Joback method) + note: CC1=CC(O[O])C(=O)O1(16142) +- name: C5H5O2(16623) + composition: {C: 5, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 947.51, 5000.0] + data: + - [1.1485401, 0.0382098077, 4.3540448e-05, -9.89715594e-08, 4.4217414e-11, + -7303.57604, 18.5325798] + - [23.9245326, 3.72001843e-03, 5.24668707e-07, -2.22932197e-11, -1.25475646e-14, + -1.4387539e+04, -104.726458] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 447.686 + diameter: 6.139 + note: Epsilon & sigma estimated with Tc=581.41 K, Pc=36.51 bar (from + Joback method) + note: C=C1[CH]C2OC2O1(16623) +- name: C5H5O4(16667) + composition: {C: 5, H: 5, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 961.49, 5000.0] + data: + - [0.228860027, 0.0625093445, -8.670789e-06, -4.86883733e-08, 2.66869885e-11, + -1.52380221e+04, 28.0358841] + - [25.0525561, 8.81751483e-03, -2.2557137e-06, 4.94391107e-10, -4.5838984e-14, + -2.23033173e+04, -102.66692] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds- + Cds)CsOsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 523.905 + diameter: 6.905 + note: Epsilon & sigma estimated with Tc=680.40 K, Pc=30.02 bar (from + Joback method) + note: C=C1OC2OC2C1O[O](16667) +- name: C4H5O3(17401) + composition: {C: 4, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 519.4, 5000.0] + data: + - [1.85627937, 0.0546403887, -4.7916371e-05, 4.45552384e-09, 1.79475516e-11, + -5731.80689, 22.6720248] + - [5.98602344, 0.0333352405, -1.67086475e-05, 3.31718284e-09, -2.36876922e-13, + -6302.41933, 4.0904524] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + + group(Cds-CdsHH) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 487.666 + diameter: 6.354 + note: Epsilon & sigma estimated with Tc=633.33 K, Pc=35.86 bar (from + Joback method) + note: C=CC(=O)CO[O](17401) +- name: C4H5O3(17405) + composition: {C: 4, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 951.57, 5000.0] + data: + - [1.97492299, 0.0278747573, 4.03865433e-05, -7.65583696e-08, 3.23740323e-11, + -1.2936791e+04, 18.6245475] + - [15.127481, 0.0143556531, -4.14428715e-06, 7.67991747e-10, -6.03699564e-14, + -1.73309617e+04, -54.1125039] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 514.385 + diameter: 6.858 + note: Epsilon & sigma estimated with Tc=668.03 K, Pc=30.09 bar (from + Joback method) + note: '[O]C1=CCOOC1(17405)' +- name: C4H4O3(18324) + composition: {C: 4, H: 4, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1055.48, 5000.0] + data: + - [2.32646347, 0.0203263302, 5.4119381e-05, -7.75060672e-08, 2.77873346e-11, + -1.63167264e+04, 15.7175082] + - [12.2460201, 0.0250457548, -1.27190299e-05, 2.69078973e-09, -2.03870418e-13, + -2.07675853e+04, -43.8391512] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + + group(Cds-CdsOsH) + ring(Cyclohexane) + transport: + model: gas + geometry: nonlinear + well-depth: 516.522 + diameter: 6.433 + note: Epsilon & sigma estimated with Tc=670.81 K, Pc=36.6 bar (from + Joback method) + note: O=C1C=COOC1(18324) +- name: C4H5O5(18665) + composition: {C: 4, H: 5, O: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1066.76, 5000.0] + data: + - [0.717036729, 0.0542385998, 1.92475905e-06, -4.17312933e-08, 1.85148743e-11, + -2.55321825e+04, 26.7835922] + - [19.6212985, 0.0237883753, -1.21148231e-05, 2.57507504e-09, -1.95749858e-13, + -3.18661101e+04, -76.423709] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclohexanone) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 585.087 + diameter: 7.397 + note: Epsilon & sigma estimated with Tc=759.85 K, Pc=27.27 bar (from + Joback method) + note: '[O]OC1COOCC1=O(18665)' +- name: C4H4O3(18964) + composition: {C: 4, H: 4, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 789.46, 5000.0] + data: + - [1.54305948, 0.0613676493, -9.62732152e-05, 9.15841236e-08, -3.49310678e-11, + -1.45376018e+04, 25.23142] + - [4.51027515, 0.0330226935, -1.71257793e-05, 3.38996126e-09, -2.39108222e-13, + -1.45913074e+04, 14.2448677] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cd-Cd(CO)H) + + group(Cds-O2d(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 540.193 + diameter: 6.925 + note: Epsilon & sigma estimated with Tc=701.55 K, Pc=30.69 bar (from + Joback method) + note: '[O]CC([O])=CC=O(18964)' +- name: C4H4O3(18981) + composition: {C: 4, H: 4, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1001.59, 5000.0] + data: + - [2.23496113, 0.0246685624, 3.43834225e-05, -6.09179446e-08, 2.40903238e-11, + -3.67721815e+04, 20.9772345] + - [12.570443, 0.0180339104, -7.55992897e-06, 1.53105063e-09, -1.16149549e-13, + -4.05801743e+04, -37.5761303] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + + ring(Cyclobutane) + transport: + model: gas + geometry: nonlinear + well-depth: 512.653 + diameter: 6.324 + note: Epsilon & sigma estimated with Tc=665.78 K, Pc=38.25 bar (from + Joback method) + note: O=CC1OCC1=O(18981) +- name: C4H4O3(19091) + composition: {C: 4, H: 4, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 948.41, 5000.0] + data: + - [1.83301292, 0.0143951506, 1.1494072e-04, -1.73741646e-07, 7.05092205e-11, + -5.58895376e+04, 12.8435585] + - [24.9016453, 1.58381721e-03, 1.5846294e-06, -1.34772276e-10, -1.22620451e-14, + -6.40647334e+04, -117.258291] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds- + CdsOsH) + group(Cds-CdsOsH) + ring(Cyclohexane) + transport: + model: gas + geometry: nonlinear + well-depth: 516.522 + diameter: 6.433 + note: Epsilon & sigma estimated with Tc=670.81 K, Pc=36.6 bar (from + Joback method) + note: O=C1COC=CO1(19091) + +reactions: +- equation: 2BF_radical_1(4) <=> 2BF_radical_3(8) # Reaction 1 + rate-constant: {A: 5.68355e-13, b: 7.079, Ea: 18.645} + note: |- + Reaction index: Chemkin #1; RMG #69 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); +- equation: 2BF_radical_0(2) <=> 2BF_radical_3(8) # Reaction 2 + rate-constant: {A: 0.247407, b: 3.545, Ea: 9.783} + note: |- + Reaction index: Chemkin #2; RMG #72 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); +- equation: 2BF_radical_1(4) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 3 + rate-constant: {A: 5.93909e-03, b: 3.901, Ea: 2.693} + note: |- + Reaction index: Chemkin #3; RMG #73 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_1(4) # Reaction 4 + rate-constant: {A: 1.70942e+05, b: 1.743, Ea: 2.469} + note: |- + Reaction index: Chemkin #4; RMG #70 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: C8H11O(10), 2BF_radical_1(4); +- equation: O2(16) + 2BF(1) <=> hydroperoxyl(17) + 2BF_radical_3(8) # Reaction 5 + rate-constant: {A: 2.10782, b: 3.627, Ea: 33.408} + note: |- + Reaction index: Chemkin #5; RMG #55 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); +- equation: O2(16) + H_rad(19) + H_rad(19) <=> OH(18) + OH(18) # Reaction 6 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #6; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH(18); H_rad(19), OH(18); H_rad(19), OH(18); +- equation: O2(16) + H_rad(19) (+M) <=> hydroperoxyl(17) (+M) # Reaction 7 + type: falloff + low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} + efficiencies: {H2(23): 1.5, H2O(27): 16.6} + note: |- + Reaction index: Chemkin #7; RMG #14 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); +- equation: H_rad(19) + hydroperoxyl(17) <=> OH(18) + OH(18) # Reaction 8 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} + note: |- + Reaction index: Chemkin #8; RMG #31 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), OH(18); H_rad(19), OH(18); +- equation: 2BF_radical_2(6) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 9 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #9; RMG #6145 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_2(6) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 10 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #10; RMG #6146 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 11 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #11; RMG #6147 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 12 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #12; RMG #6149 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 13 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #13; RMG #6150 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 14 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #14; RMG #6151 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 15 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #15; RMG #6153 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_3(8) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 16 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #16; RMG #6154 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 17 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #17; RMG #6155 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 18 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #18; RMG #6157 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: 2BF_radical_0(2) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 19 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #19; RMG #6158 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 20 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #20; RMG #6159 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 21 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #21; RMG #6161 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(10) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 22 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #22; RMG #6162 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 23 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #23; RMG #6163 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 24 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #24; RMG #6165 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(12) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 25 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #25; RMG #6166 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 26 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #26; RMG #6167 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 27 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #27; RMG #6169 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C8H11O(14) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 28 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #28; RMG #6170 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 29 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #29; RMG #6171 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> O2(16) + 2BF(1) # Reaction 30 + rate-constant: {A: 0.02759059, b: 3.802, Ea: 6.324} + note: |- + Reaction index: Chemkin #30; RMG #6173 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_2(6), 2BF(1); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> O2(16) + 2BF(1) # Reaction 31 + rate-constant: {A: 0.02759059, b: 3.802, Ea: 6.324} + note: |- + Reaction index: Chemkin #31; RMG #6174 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_1(4), 2BF(1); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> O2(16) + 2BF(1) # Reaction 32 + rate-constant: {A: 3.062323, b: 3.295, Ea: 9.354} + note: |- + Reaction index: Chemkin #32; RMG #6175 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_0(2), 2BF(1); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(10) <=> O2(16) + 2BF(1) # Reaction 33 + rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #33; RMG #6176 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C8H11O(10), 2BF(1); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(12) <=> O2(16) + 2BF(1) # Reaction 34 + rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #34; RMG #6177 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C8H11O(12), 2BF(1); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(14) <=> O2(16) + 2BF(1) # Reaction 35 + rate-constant: {A: 0.05412435, b: 4.061, Ea: 4.314} + note: |- + Reaction index: Chemkin #35; RMG #6178 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C8H11O(14), 2BF(1); + Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 36 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.98, 0.4816, -0.07874, 1.949e-03] + - [30.25, 0.7855, -0.09914, -8.808e-03] + - [-0.4749, 0.4342, -8.187e-03, -0.01851] + - [-0.2552, 0.1353, 0.03926, -0.01231] + - [-0.07781, -0.01644, 0.03616, -1.176e-04] + - [-1.126e-03, -0.04778, 0.01354, 6.255e-03] + note: |- + Reaction index: Chemkin #36; RMG #6179 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 37 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.77, 0.4651, -0.07557, 1.401e-03] + - [29.75, 0.7698, -0.09985, -7.803e-03] + - [-0.5095, 0.4375, -0.01329, -0.01736] + - [-0.2709, 0.1447, 0.03594, -0.01255] + - [-0.08596, -0.0101, 0.03612, -1.076e-03] + - [-4.999e-03, -0.04605, 0.015, 5.624e-03] + note: |- + Reaction index: Chemkin #37; RMG #6180 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 38 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.26, 0.3283, -0.05432, -4.425e-04] + - [25.56, 0.5852, -0.08883, -3.407e-03] + - [-0.3842, 0.4086, -0.04318, -7.912e-03] + - [-0.2687, 0.2102, -5.901e-05, -9.143e-03] + - [-0.1276, 0.06245, 0.02092, -5.644e-03] + - [-0.03849, -9.383e-03, 0.01965, -5.811e-04] + note: |- + Reaction index: Chemkin #38; RMG #6181 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 39 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.62, 0.5074, -0.08343, 2.735e-03] + - [30.67, 0.8074, -0.09663, -0.01058] + - [-0.4754, 0.4289, -5.697e-04, -0.0199] + - [-0.2496, 0.122, 0.04359, -0.01165] + - [-0.07204, -0.02533, 0.03583, 1.333e-03] + - [2.472e-03, -0.05016, 0.01128, 7.098e-03] + note: |- + Reaction index: Chemkin #39; RMG #6182 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(10) # Reaction 40 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.5, 1.463, -0.1923, -0.02632] + - [36.94, 0.01495, 0.02573, 0.01324] + - [-0.786, 0.4626, 0.0956, -0.02487] + - [-0.2037, 0.08034, 0.01162, -2.993e-03] + - [-0.01174, -0.08792, 0.01385, 0.01753] + - [0.02372, -0.04869, -3.709e-04, 4.845e-03] + note: |- + Reaction index: Chemkin #40; RMG #6183 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(12) # Reaction 41 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.96, 1.437, -0.1971, -0.02516] + - [37.09, 0.03378, 0.03253, 0.01322] + - [-0.7836, 0.4717, 0.09068, -0.02748] + - [-0.2217, 0.07494, 0.01191, -1.464e-03] + - [-0.02213, -0.08764, 0.01629, 0.01718] + - [0.02028, -0.04758, -8.822e-04, 4.548e-03] + note: |- + Reaction index: Chemkin #41; RMG #6184 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(14) # Reaction 42 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.8, 1.387, -0.2363, -0.04674] + - [37.06, 0.06523, 0.05575, 0.0262] + - [-0.7337, 0.4831, 0.1039, -0.02075] + - [-0.1903, 0.08106, 0.01395, -1.054e-03] + - [-0.01207, -0.09297, 0.01173, 0.01587] + - [0.0225, -0.05153, -2.775e-03, 3.629e-03] + note: |- + Reaction index: Chemkin #42; RMG #6185 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); +- equation: C8H12O(1300) <=> 2BF(1) # Reaction 43 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.989, 2.549, -0.04053, 1.138e-03] + - [-2.158, 0.9007, -0.04543, -2.196e-03] + - [-1.299, 0.4717, 0.01523, -6.208e-03] + - [-0.6536, 0.1087, 0.03702, -2.074e-03] + - [-0.2337, -0.04891, 0.01877, 3.174e-03] + - [-0.04065, -0.05533, -2.496e-03, 2.848e-03] + note: |- + Reaction index: Chemkin #43; RMG #9523 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), 2BF(1); +- equation: NC3H7(175) + C5H5O(1326) <=> 2BF(1) # Reaction 44 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.21, 0.4745, -0.03242, 7.194e-05] + - [-1.655, 0.8049, -0.04215, -1.858e-03] + - [-1.151, 0.4739, 1.584e-03, -4.089e-03] + - [-0.6371, 0.159, 0.02542, -2.159e-03] + - [-0.2597, -0.01155, 0.01879, 1.563e-03] + - [-0.06384, -0.04614, 1.94e-03, 2.51e-03] + note: |- + Reaction index: Chemkin #44; RMG #9011 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), 2BF(1); C5H5O(1326), 2BF(1); +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 45 + rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #45; RMG #6730 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 46 + rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #46; RMG #6731 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 47 + rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} + note: |- + Reaction index: Chemkin #47; RMG #6732 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 48 + rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} + note: |- + Reaction index: Chemkin #48; RMG #6733 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(10), 2BF(1); + Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 49 + rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} + note: |- + Reaction index: Chemkin #49; RMG #6734 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(12), 2BF(1); + Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 50 + rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} + note: |- + Reaction index: Chemkin #50; RMG #6735 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(14), 2BF(1); + Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 51 + rate-constant: {A: 2.573748e-03, b: 4.29, Ea: 7.713} + note: |- + Reaction index: Chemkin #51; RMG #6792 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); 2BF_radical_2(6), 2BF(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 52 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} + note: |- + Reaction index: Chemkin #52; RMG #6793 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(10), 2BF(1); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 53 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} + note: |- + Reaction index: Chemkin #53; RMG #6794 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(12), 2BF(1); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 54 + rate-constant: {A: 0.01067566, b: 4.302, Ea: 4.423} + note: |- + Reaction index: Chemkin #54; RMG #6795 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(14), 2BF(1); + Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 55 + rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} + note: |- + Reaction index: Chemkin #55; RMG #6852 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 56 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} + note: |- + Reaction index: Chemkin #56; RMG #6853 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(10), 2BF(1); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 57 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} + note: |- + Reaction index: Chemkin #57; RMG #6854 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(12), 2BF(1); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 58 + rate-constant: {A: 0.01067566, b: 4.302, Ea: 4.423} + note: |- + Reaction index: Chemkin #58; RMG #6855 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(14), 2BF(1); + Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(10) + 2BF(1) # Reaction 59 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.214} + note: |- + Reaction index: Chemkin #59; RMG #6919 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(10); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(12) + 2BF(1) # Reaction 60 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.346} + note: |- + Reaction index: Chemkin #60; RMG #6920 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(12); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 61 + rate-constant: {A: 6.908408e-03, b: 4.34, Ea: -0.244} + note: |- + Reaction index: Chemkin #61; RMG #6921 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O(14), 2BF(1); + Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O2(16) + PB8(20) <=> hydroperoxyl(17) + 2BF(1) # Reaction 62 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.038} + note: |- + Reaction index: Chemkin #62; RMG #6936 + Template reaction: Disproportionation + Flux pairs: O2(16), hydroperoxyl(17); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + PB9(21) <=> hydroperoxyl(17) + 2BF(1) # Reaction 63 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #63; RMG #6937 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + PB10(22) <=> hydroperoxyl(17) + 2BF(1) # Reaction 64 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #64; RMG #6938 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_0(2) <=> 2BF_radical_1(4) # Reaction 65 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.319, 1.957, -0.4396, 0.01871] + - [10.21, 0.9566, 0.1123, -0.06398] + - [-0.4949, 0.3458, 0.03977, 2.002e-03] + - [-0.3414, 0.205, 0.0176, -8.206e-03] + - [-0.2013, 0.08722, 0.03044, -7.026e-03] + - [-0.08309, 6.261e-03, 0.02202, 5.461e-04] + note: |- + Reaction index: Chemkin #65; RMG #7474 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); +- equation: 2BF_radical_0(2) <=> 2BF_radical_2(6) # Reaction 66 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.046, 0.8993, -0.1794, 0.0109] + - [9.721, 1.044, -0.0636, 0.03583] + - [-0.2848, 0.4816, -0.1061, -0.02641] + - [-0.3389, 0.2534, -0.03206, -0.01283] + - [-0.1929, 0.1352, 0.01235, -0.01368] + - [-0.07225, 0.05307, 0.01881, -0.01274] + note: |- + Reaction index: Chemkin #66; RMG #7475 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); +- equation: C8H11O(10) <=> 2BF_radical_0(2) # Reaction 67 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.199, 1.814, -0.4282, 0.03445] + - [0.5557, 1.153, 0.04997, -0.07831] + - [-0.7102, 0.4092, 0.06335, -0.0205] + - [-0.3097, 0.1248, 0.0244, -6.17e-03] + - [-0.08841, -6.352e-05, 0.0159, -3.836e-03] + - [-0.02233, -0.01233, 0.01216, -1.77e-03] + note: |- + Reaction index: Chemkin #67; RMG #7616 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), 2BF_radical_0(2); +- equation: C8H11O(14) <=> 2BF_radical_0(2) # Reaction 68 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.859, 1.252, -0.3427, -0.02601] + - [7.473, 1.323, -0.1961, -1.747e-04] + - [-0.4832, 0.4067, 0.1619, -0.05293] + - [-0.4871, 0.3715, 0.03554, -0.02448] + - [-0.2124, 0.0781, 0.01854, 0.01824] + - [-0.08028, -0.01619, 0.02467, 1.129e-03] + note: |- + Reaction index: Chemkin #68; RMG #7683 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), 2BF_radical_0(2); +- equation: C8H11O(12) <=> 2BF_radical_0(2) # Reaction 69 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.889, 1.22, -0.6225, -0.01152] + - [2.886, 1.45, 0.1072, -0.06274] + - [-0.6885, 0.5049, 0.09738, -0.02562] + - [-0.3352, 0.1596, 0.03403, -7.907e-03] + - [-0.1742, 0.02874, 0.0202, -1.726e-03] + - [-0.07498, -3.701e-03, 0.02085, 1.647e-03] + note: |- + Reaction index: Chemkin #69; RMG #7651 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), 2BF_radical_0(2); +- equation: 2BF_radical_2(6) <=> 2BF_radical_1(4) # Reaction 70 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.952, 2.097, -0.1169, -0.02112] + - [11.06, 0.6653, -0.01806, 0.01251] + - [-0.4475, 0.2439, -0.0443, 0.03492] + - [-0.3507, 0.1778, -0.02783, 8.407e-03] + - [-0.2213, 0.13, -3.942e-03, -0.01383] + - [-0.09011, 0.05106, 4.015e-03, -0.01393] + note: |- + Reaction index: Chemkin #70; RMG #7539 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); +- equation: C8H11O(14) <=> 2BF_radical_1(4) # Reaction 71 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.622, 1.581, -0.2981, -9.968e-03] + - [3.719, 1.041, 0.05392, -0.03535] + - [-0.6077, 0.3947, 0.02919, 0.01599] + - [-0.4109, 0.2443, 8.101e-03, -1.174e-03] + - [-0.2631, 0.1415, 0.01325, -4.988e-03] + - [-0.1286, 0.04795, 0.01088, -3.294e-04] + note: |- + Reaction index: Chemkin #71; RMG #7682 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), 2BF_radical_1(4); +- equation: C8H11O(12) <=> 2BF_radical_1(4) # Reaction 72 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.09797, 1.428, -0.5754, -0.01098] + - [4.606, 1.956, 0.2154, -0.07157] + - [-0.02065, 0.2737, 0.1624, 0.03279] + - [0.02009, 0.1051, 0.05102, 6.972e-03] + - [-0.09283, 0.06442, 0.02405, -7.156e-03] + - [-0.1097, -0.0152, 4.847e-03, -2.981e-03] + note: |- + Reaction index: Chemkin #72; RMG #7650 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), 2BF_radical_1(4); +- equation: 2BF_radical_2(6) <=> 2BF_radical_3(8) # Reaction 73 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8448, 0.8857, 0.0508, -0.03463] + - [7.318, 0.4048, -0.1728, 0.06111] + - [-0.2931, 0.3878, -0.1302, 7.561e-03] + - [-0.2485, 0.2585, -0.05248, -7.485e-03] + - [-0.1404, 0.1481, -0.0159, -0.01865] + - [-0.06004, 0.06877, 1.238e-03, -0.01503] + note: |- + Reaction index: Chemkin #73; RMG #7540 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_2(6) # Reaction 74 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.17, 2.201, -0.1125, -0.0466] + - [3.019, 0.4873, -0.01352, 0.05777] + - [-0.4823, 0.2958, -0.05464, 0.02446] + - [-0.2921, 0.1471, -0.04358, 4.985e-03] + - [-0.1121, 0.07902, -0.02748, -0.01695] + - [-0.03873, 0.04811, -3.356e-03, -0.02009] + note: |- + Reaction index: Chemkin #74; RMG #7615 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), 2BF_radical_2(6); +- equation: C8H11O(14) <=> 2BF_radical_2(6) # Reaction 75 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.121, 0.9665, 0.08212, -7.876e-03] + - [3.278, 0.5669, -0.1856, 0.04579] + - [-0.4239, 0.4844, -0.1007, 5.985e-05] + - [-0.3675, 0.3102, -0.02777, -8.745e-03] + - [-0.2239, 0.1779, -1.241e-03, -0.01497] + - [-0.1058, 0.07938, 7.064e-03, -0.01094] + note: |- + Reaction index: Chemkin #75; RMG #7681 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), 2BF_radical_2(6); +- equation: C8H11O(12) <=> 2BF_radical_2(6) # Reaction 76 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.893, 1.157, -0.1665, -0.06026] + - [4.127, 1.39, -0.1231, 0.03774] + - [-0.295, 0.3376, 4.116e-03, 0.01633] + - [-0.2344, 0.09207, -0.01221, 0.01096] + - [-0.1908, 0.09869, -0.01659, -0.0137] + - [-0.1028, 0.07072, 1.675e-03, -0.01546] + note: |- + Reaction index: Chemkin #76; RMG #7649 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), 2BF_radical_2(6); +- equation: C8H11O(10) <=> 2BF_radical_3(8) # Reaction 77 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.122, 0.6582, -0.1568, -0.03897] + - [4.754, 1.052, -0.1409, 0.06262] + - [-0.0612, 0.5963, -0.1046, 8.982e-04] + - [-0.1439, 0.2526, -0.02004, -0.01662] + - [-0.08427, 0.08503, 7.801e-03, -0.02088] + - [-0.06639, 0.03504, 0.01088, -0.0121] + note: |- + Reaction index: Chemkin #77; RMG #7613 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), 2BF_radical_3(8); +- equation: C8H11O(14) <=> 2BF_radical_3(8) # Reaction 78 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.473, 0.4594, -0.0392, -0.02657] + - [5.117, 1.15, -0.2534, 0.0314] + - [-0.4697, 0.5295, -5.787e-03, -0.03277] + - [-0.3439, 0.291, 0.01887, -0.01944] + - [-0.1839, 0.1145, 0.01857, 5.841e-05] + - [-0.09535, 0.04578, 5.032e-03, 4.969e-03] + note: |- + Reaction index: Chemkin #78; RMG #7680 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), 2BF_radical_3(8); +- equation: C8H11O(12) <=> 2BF_radical_3(8) # Reaction 79 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.7852, 0.3943, -0.3459, -0.08735] + - [5.371, 1.689, -0.09758, 0.01572] + - [-0.1685, 0.2593, 0.02763, 0.02877] + - [-0.1195, 0.1673, -3.838e-03, 6.995e-03] + - [-0.1338, 0.1426, 4.396e-03, -2.427e-03] + - [-0.1023, 0.05862, 6.264e-03, -3.118e-03] + note: |- + Reaction index: Chemkin #79; RMG #7648 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), 2BF_radical_3(8); +- equation: C8H11O(10) <=> C8H11O(12) # Reaction 80 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.258, 2.329, -0.3581, -0.04338] + - [2.451, 1.113, 0.08008, -0.02072] + - [-0.9067, 0.3244, 0.09757, -3.765e-03] + - [-0.3316, 0.03708, 0.03427, 6.844e-03] + - [-0.1008, -0.01615, 4.344e-03, 3.104e-03] + - [-0.03774, -7.877e-03, 4.852e-03, 2.359e-04] + note: |- + Reaction index: Chemkin #80; RMG #7609 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(12); +- equation: C8H11O(10) <=> C8H11O(14) # Reaction 81 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.873, 1.91, -0.1251, -0.05057] + - [7.241, 1.331, -0.2178, 0.03007] + - [-0.5106, 0.1545, 0.1194, -9.942e-03] + - [-0.4859, 0.2721, 0.05403, -0.03481] + - [-0.1385, 0.07486, -0.02397, 0.01316] + - [-0.05295, -0.01513, 0.02971, 2.177e-03] + note: |- + Reaction index: Chemkin #81; RMG #7614 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(14); +- equation: C8H11O(14) <=> C8H11O(12) # Reaction 82 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.022, 0.1357, 0.03857, -0.01183] + - [9.504, 2.241, -0.2421, -0.05965] + - [0.3702, 0.9198, -0.1127, -0.02555] + - [-0.2802, 0.05464, -0.04129, 0.04528] + - [-0.2843, -0.08968, 0.03195, 0.03723] + - [-0.1009, 0.01708, 0.05979, -5.107e-03] + note: |- + Reaction index: Chemkin #82; RMG #7678 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(12); +- equation: H_rad(19) + 2BF(1) <=> PB8(20) # Reaction 83 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.06, 0.4667, -0.08123, 3.387e-05] + - [0.7048, 0.7342, -0.09946, -9.786e-03] + - [-0.2859, 0.3707, -7.005e-03, -0.01456] + - [-0.1834, 0.1255, 0.02831, -6.685e-03] + - [-0.1051, 0.03535, 0.02187, 3.415e-04] + - [-0.06577, 0.01275, 0.01152, 1.512e-03] + note: |- + Reaction index: Chemkin #83; RMG #12311 + PDep reaction: PDepNetwork #114 + Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); +- equation: PB9(21) <=> PB8(20) # Reaction 84 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.752, 0.8651, -0.08493, 0.02974] + - [8.512, 1.144, -0.07952, 9.153e-03] + - [-0.5942, 0.5689, -0.01699, -0.01988] + - [-0.4237, 0.2903, 0.01609, -0.01565] + - [-0.2951, 0.1593, 0.0232, -3.955e-03] + - [-0.1724, 0.0709, 0.01484, 4.789e-04] + note: |- + Reaction index: Chemkin #84; RMG #7746 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), PB8(20); +- equation: H_rad(19) + 2BF(1) <=> PB9(21) # Reaction 85 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.688, 0.477, -9.466e-03, 0.014] + - [0.9944, 0.7377, -0.03575, 0.01446] + - [-0.5545, 0.4397, -0.03063, -0.01242] + - [-0.3471, 0.2352, 2.926e-03, -0.01937] + - [-0.2037, 0.1032, 0.02487, -9.266e-03] + - [-0.09271, 0.01728, 0.02118, 3.089e-04] + note: |- + Reaction index: Chemkin #85; RMG #12312 + PDep reaction: PDepNetwork #114 + Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); +- equation: H_rad(19) + 2BF(1) <=> PB10(22) # Reaction 86 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.849, 0.5426, -0.08269, 0.01442] + - [1.148, 0.7893, -0.05661, -8.187e-03] + - [-0.4616, 0.4434, 0.01247, -0.01824] + - [-0.2856, 0.1826, 0.03403, -0.01172] + - [-0.1167, 0.02648, 0.03132, -3.448e-03] + - [-0.02131, -0.03314, 0.01701, 2.207e-03] + note: |- + Reaction index: Chemkin #86; RMG #12370 + PDep reaction: PDepNetwork #116 + Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); +- equation: O2(16) + 2BF_radical_0(2) <=> 2BF_peroxyl_0(3) # Reaction 87 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.99, 0.2053, -0.07089, 6.926e-03] + - [-0.3094, 0.3689, -0.1226, 8.955e-03] + - [-0.2073, 0.2675, -0.0773, -1.52e-03] + - [-0.126, 0.1568, -0.03173, -9.53e-03] + - [-0.06734, 0.07582, -3.762e-03, -0.01092] + - [-0.03419, 0.0331, 5.549e-03, -7.609e-03] + note: |- + Reaction index: Chemkin #87; RMG #8950 + PDep reaction: PDepNetwork #41 + Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); +- equation: O2(16) + 2BF_radical_1(4) <=> 2BF_peroxyl_1(5) # Reaction 88 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.65, 0.3082, -0.08307, 1.728e-03] + - [-0.58, 0.5322, -0.1326, -2.945e-03] + - [-0.3189, 0.3412, -0.06148, -0.01371] + - [-0.1621, 0.1606, -4.362e-03, -0.01664] + - [-0.07266, 0.05682, 0.01636, -0.01087] + - [-0.03458, 0.02032, 0.01327, -3.83e-03] + note: |- + Reaction index: Chemkin #88; RMG #8958 + PDep reaction: PDepNetwork #42 + Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); +- equation: O2(16) + 2BF_radical_2(6) <=> 2BF_peroxyl_2(7) # Reaction 89 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.5, 0.4389, -0.07324, -3.3e-03] + - [-0.7386, 0.741, -0.1047, -0.01171] + - [-0.4747, 0.4386, -0.02224, -0.01737] + - [-0.2405, 0.1686, 0.03102, -0.01272] + - [-0.1006, 0.031, 0.03559, -2.353e-03] + - [-0.04337, -3.32e-03, 0.01841, 3.706e-03] + note: |- + Reaction index: Chemkin #89; RMG #8968 + PDep reaction: PDepNetwork #43 + Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); +- equation: O2(16) + 2BF_radical_3(8) <=> 2BF_peroxyl_3(9) # Reaction 90 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.43, 0.976, -0.1183, -2.11e-04] + - [-1.419, 0.9844, 0.02059, -0.02772] + - [-0.4798, 0.1308, 0.07944, 6.344e-03] + - [-0.1118, -0.06613, 0.02152, 0.01391] + - [-0.04905, -0.02811, -2.615e-03, 4.235e-03] + - [-0.03428, -4.435e-03, -2.567e-03, 5.186e-04] + note: |- + Reaction index: Chemkin #90; RMG #8978 + PDep reaction: PDepNetwork #44 + Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); +- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(1326) # Reaction 91 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.795, 0.8398, -0.05408, 2.974e-03] + - [1.511, 1.151, -0.01406, -6.733e-03] + - [-0.5492, 0.2601, 0.07402, -4.952e-03] + - [-0.4293, -0.1573, 0.03215, 8.735e-03] + - [-0.1027, -0.1253, -0.02334, 5.56e-03] + - [0.01353, -0.01124, -0.02201, -3.278e-03] + note: |- + Reaction index: Chemkin #91; RMG #9569 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1326); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 92 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.456, -0.6707, -0.1564, 9.507e-03] + - [8.223, 0.843, 0.1554, -0.03061] + - [-0.2507, -0.07342, 0.05004, 0.02686] + - [-0.1351, -0.1197, -0.04226, 3.778e-03] + - [-0.01934, -7.086e-03, -0.01993, -0.0105] + - [5.795e-03, 0.02344, 6.847e-03, -2.638e-03] + note: |- + Reaction index: Chemkin #92; RMG #9013 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), 2BF_radical_2(6); NC3H7(175), H_rad(19); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 93 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.305, -0.717, -0.1498, 0.01201] + - [7.776, 0.8914, 0.1404, -0.03299] + - [-0.2977, -0.06346, 0.05989, 0.02458] + - [-0.156, -0.13, -0.04033, 6.579e-03] + - [-0.02405, -0.0117, -0.02334, -0.01019] + - [5.931e-03, 0.02463, 5.689e-03, -3.667e-03] + note: |- + Reaction index: Chemkin #93; RMG #9014 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), 2BF_radical_1(4); NC3H7(175), H_rad(19); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 94 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.182, -1.077, -0.0685, 5.752e-03] + - [4.55, 1.153, 4.165e-03, -0.01181] + - [-0.3574, 0.158, 0.08823, -2.725e-03] + - [-0.2853, -0.1858, 0.01494, 0.01251] + - [-0.04853, -0.09366, -0.03389, 2.629e-03] + - [0.02033, 0.01235, -0.01697, -5.78e-03] + note: |- + Reaction index: Chemkin #94; RMG #9015 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), 2BF_radical_3(8); NC3H7(175), H_rad(19); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 95 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.018, -0.6131, -0.1614, 5.214e-03] + - [8.606, 0.7823, 0.1704, -0.0254] + - [-0.2374, -0.08517, 0.03717, 0.02841] + - [-0.1236, -0.1071, -0.04356, 1.128e-04] + - [-0.0181, -1.305e-03, -0.0155, -0.01041] + - [3.874e-03, 0.02191, 8.043e-03, -1.281e-03] + note: |- + Reaction index: Chemkin #95; RMG #9016 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), 2BF_radical_0(2); NC3H7(175), H_rad(19); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(10) # Reaction 96 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.9, -0.07233, -0.04477, -0.01986] + - [14.09, 0.08493, 0.0522, 0.02278] + - [-0.4411, 0.01238, 7.826e-03, 3.651e-03] + - [4.634e-03, -0.03927, -0.02319, -9.204e-03] + - [-0.0315, 0.01198, 6.051e-03, 1.37e-03] + - [-0.01667, 5.677e-03, 3.707e-03, 1.803e-03] + note: |- + Reaction index: Chemkin #96; RMG #9017 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C8H11O(10); NC3H7(175), H_rad(19); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(12) # Reaction 97 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.38, -0.07951, -0.04871, -0.02114] + - [14.25, 0.09484, 0.0576, 0.02449] + - [-0.4333, 0.01029, 6.673e-03, 3.279e-03] + - [-0.01897, -0.0407, -0.0238, -9.241e-03] + - [-0.04107, 0.01298, 6.39e-03, 1.287e-03] + - [-0.01787, 5.371e-03, 3.603e-03, 1.825e-03] + note: |- + Reaction index: Chemkin #97; RMG #9018 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C8H11O(12); NC3H7(175), H_rad(19); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(14) # Reaction 98 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.21, -0.1363, -0.0866, -0.04067] + - [14.22, 0.1297, 0.0806, 0.03605] + - [-0.3873, 0.02598, 0.0169, 8.342e-03] + - [0.01599, -0.0357, -0.02048, -7.51e-03] + - [-0.031, 8.141e-03, 3.546e-03, 1.81e-04] + - [-0.01718, 1.582e-03, 1.073e-03, 5.385e-04] + note: |- + Reaction index: Chemkin #98; RMG #9019 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C8H11O(14); NC3H7(175), H_rad(19); +- equation: C8H12O(1334) <=> 2BF(1) # Reaction 99 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.045, 0.6278, -0.06181, 2.826e-03] + - [9.053, 1.041, -0.0822, 8.245e-05] + - [-1.242, 0.5759, -8.752e-03, -6.018e-03] + - [-0.7132, 0.1759, 0.02464, -3.165e-03] + - [-0.2881, -7.161e-03, 0.01293, 1.982e-03] + - [-0.07582, -0.02817, -5.615e-03, 2.038e-03] + note: |- + Reaction index: Chemkin #99; RMG #9303 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), 2BF(1); +- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1334) # Reaction 100 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.039, -0.7977, -0.1215, 3.686e-03] + - [3.47, 1.772, -0.1167, -9.787e-03] + - [-0.6961, 0.6476, 0.03648, -0.01425] + - [-0.6082, 0.01153, 0.04316, -6.437e-04] + - [-0.2036, -0.08305, 1.853e-03, 1.082e-03] + - [-0.03397, -0.01208, -4.401e-03, -3.135e-03] + note: |- + Reaction index: Chemkin #100; RMG #9023 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), C8H12O(1334); C5H5O(1326), C8H12O(1334); +- equation: C8H12O(1300) <=> C8H12O(1334) # Reaction 101 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.594, 2.387, -0.06488, -1.107e-04] + - [-1.038, 0.6714, -0.0995, -4.101e-03] + - [-0.5612, 0.4283, -0.03395, -0.01037] + - [-0.3015, 0.1828, 0.01869, -0.01062] + - [-0.134, 0.03227, 0.03321, -4.365e-03] + - [-0.05156, -0.01604, 0.02042, 1.908e-03] + note: |- + Reaction index: Chemkin #101; RMG #9524 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1334); +- equation: O2(16) + NC3H7(175) <=> NC3H7O2(178) # Reaction 102 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.2e+08, b: 0.405, Ea: -4.399} + - {P: 0.1 atm, A: 1.45e+14, b: -0.984, Ea: -1.711} + - {P: 1.0 atm, A: 2.09e+13, b: -0.499, Ea: -0.938} + - {P: 10.0 atm, A: 1.15e+20, b: -2.42, Ea: 2.451} + - {P: 100.0 atm, A: 2.07e+16, b: -1.3, Ea: 0.803} + note: |- + Reaction index: Chemkin #102; RMG #697 + Library reaction: CurranPentane + Flux pairs: O2(16), NC3H7O2(178); NC3H7(175), NC3H7O2(178); +- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 103 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.19, 0.03006, -0.2735, 0.01578] + - [17.1, 1.757, 0.07796, -0.05294] + - [-0.5855, 0.2323, 0.1039, 3.565e-04] + - [-0.3137, -0.1217, 0.02404, 2.607e-03] + - [-0.08611, -0.05514, 7.055e-04, 3.798e-03] + - [-0.03302, 0.01524, -1.889e-03, 5.226e-03] + note: |- + Reaction index: Chemkin #103; RMG #9312 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_2(6); +- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 104 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.03, -0.03594, -0.2626, 0.01705] + - [16.68, 1.797, 0.0584, -0.05274] + - [-0.6333, 0.2534, 0.1067, -1.171e-03] + - [-0.3405, -0.1221, 0.02582, 2.919e-03] + - [-0.09357, -0.05802, 1.042e-03, 2.7e-03] + - [-0.03347, 0.01474, -1.155e-03, 4.987e-03] + note: |- + Reaction index: Chemkin #104; RMG #9313 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_1(4); +- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 105 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.56, -0.5614, -0.1548, 7.254e-03] + - [13.86, 1.922, -0.09181, -0.02144] + - [-0.6784, 0.522, 0.08036, -0.01652] + - [-0.512, -0.07461, 0.0466, 1.996e-03] + - [-0.1507, -0.08596, 1.787e-03, -3.988e-04] + - [-0.02761, -1.268e-04, 1.205e-03, -1.681e-03] + note: |- + Reaction index: Chemkin #105; RMG #9314 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_3(8); +- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 106 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.76, 0.116, -0.2839, 0.01308] + - [17.44, 1.708, 0.1008, -0.05154] + - [-0.5736, 0.2051, 0.1002, 1.671e-03] + - [-0.2947, -0.1222, 0.02189, 2.581e-03] + - [-0.08058, -0.05184, -1.091e-04, 5.373e-03] + - [-0.03349, 0.01554, -2.944e-03, 5.265e-03] + note: |- + Reaction index: Chemkin #106; RMG #9315 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_0(2); +- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(10) # Reaction 107 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.9, 1.044, -0.2537, -5.4e-03] + - [22.66, 0.9021, 0.1457, -0.04122] + - [-0.7155, 0.1128, 0.09587, 0.01487] + - [-0.07955, -0.1205, -0.01596, 0.01348] + - [-0.05471, -0.02265, -0.01397, 3.457e-03] + - [-0.04201, 0.01474, -2.064e-03, -4.338e-03] + note: |- + Reaction index: Chemkin #107; RMG #9316 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(10); +- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(12) # Reaction 108 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.18, 0.9979, -0.284, -0.01261] + - [22.83, 0.9706, 0.185, -0.03867] + - [-0.5725, 0.07288, 0.0748, 0.0157] + - [-0.09677, -0.1053, -7.128e-03, 0.01372] + - [-0.02671, -0.02945, -0.01739, 3.334e-03] + - [-0.03644, 0.01904, -5.511e-04, -4.176e-03] + note: |- + Reaction index: Chemkin #108; RMG #9317 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(12); +- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(14) # Reaction 109 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.2, 0.975, -0.2949, -0.02576] + - [22.79, 0.9482, 0.171, -0.02856] + - [-0.663, 0.1273, 0.1049, 0.01863] + - [-0.06882, -0.1158, -0.01235, 0.01523] + - [-0.05409, -0.02592, -0.01581, 2.733e-03] + - [-0.04246, 0.01082, -4.57e-03, -5.39e-03] + note: |- + Reaction index: Chemkin #109; RMG #9318 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(14); +- equation: NC3H7(175) <=> IC3H7(176) # Reaction 110 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.907, 0.3604, -0.06482, 1.534e-03] + - [11.27, 0.6056, -0.09101, -4.778e-03] + - [-0.3663, 0.365, -0.02389, -0.01232] + - [-0.2033, 0.1518, 0.01581, -9.091e-03] + - [-0.08308, 0.03194, 0.02035, -1.407e-03] + - [-0.02147, -0.01021, 9.945e-03, 2.773e-03] + note: |- + Reaction index: Chemkin #110; RMG #7785 + PDep reaction: PDepNetwork #39 + Flux pairs: NC3H7(175), IC3H7(176); +- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 111 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.51, 1.354, -0.1549, 7.911e-03] + - [6.868, 0.8262, 0.1596, -0.02829] + - [-0.164, -0.09159, 0.0432, 0.02754] + - [-0.1184, -0.1151, -0.04461, 1.651e-03] + - [-0.01924, 1.801e-04, -0.0169, -0.01072] + - [2.95e-03, 0.0241, 8.602e-03, -1.62e-03] + note: |- + Reaction index: Chemkin #111; RMG #9570 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_2(6); +- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 112 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.376, 1.31, -0.1491, 0.01047] + - [6.433, 0.874, 0.146, -0.031] + - [-0.2106, -0.08412, 0.05303, 0.02576] + - [-0.1389, -0.1254, -0.0435, 4.388e-03] + - [-0.02358, -3.508e-03, -0.0203, -0.0107] + - [3.104e-03, 0.02565, 7.82e-03, -2.63e-03] + note: |- + Reaction index: Chemkin #112; RMG #9571 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_1(4); +- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 113 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.103, 0.9652, -0.07458, 6.661e-03] + - [3.369, 1.148, 0.01487, -0.01407] + - [-0.2921, 0.1066, 0.09162, -5.396e-04] + - [-0.2584, -0.1946, 4.635e-03, 0.01355] + - [-0.04073, -0.07572, -0.03705, 4.695e-04] + - [0.0176, 0.02248, -0.01282, -6.618e-03] + note: |- + Reaction index: Chemkin #113; RMG #9572 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_3(8); +- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 114 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.05, 1.409, -0.1591, 3.67e-03] + - [7.241, 0.7662, 0.1731, -0.02286] + - [-0.1515, -0.1005, 0.03056, 0.0285] + - [-0.1075, -0.1024, -0.04496, -1.834e-03] + - [-0.01854, 4.871e-03, -0.01256, -0.0103] + - [9.717e-04, 0.02211, 9.344e-03, -3.323e-04] + note: |- + Reaction index: Chemkin #114; RMG #9573 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_0(2); +- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(10) # Reaction 115 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.75, 1.931, -0.04303, -0.01916] + - [12.63, 0.08227, 0.05066, 0.02221] + - [-0.3724, 0.01085, 6.883e-03, 3.24e-03] + - [0.0162, -0.03793, -0.02248, -9.002e-03] + - [-0.03242, 0.01223, 6.273e-03, 1.532e-03] + - [-0.01905, 5.468e-03, 3.606e-03, 1.789e-03] + note: |- + Reaction index: Chemkin #115; RMG #9574 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(10); +- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(12) # Reaction 116 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.24, 1.924, -0.04685, -0.02041] + - [12.79, 0.09191, 0.05592, 0.0239] + - [-0.3642, 8.717e-03, 5.713e-03, 2.858e-03] + - [-7.183e-03, -0.03931, -0.02308, -9.051e-03] + - [-0.04203, 0.01324, 6.639e-03, 1.468e-03] + - [-0.02028, 5.167e-03, 3.505e-03, 1.814e-03] + note: |- + Reaction index: Chemkin #116; RMG #9575 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(12); +- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(14) # Reaction 117 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.06, 1.868, -0.08408, -0.03961] + - [12.76, 0.127, 0.07907, 0.03552] + - [-0.3188, 0.02367, 0.01549, 7.73e-03] + - [0.02743, -0.03472, -0.02, -7.429e-03] + - [-0.03188, 8.486e-03, 3.815e-03, 3.47e-04] + - [-0.01948, 1.533e-03, 1.065e-03, 5.577e-04] + note: |- + Reaction index: Chemkin #117; RMG #9576 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(14); +- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1619) # Reaction 118 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.49, -3.078e-03, -2.142e-03, -1.203e-03] + - [22.05, -2.939e-03, -2.044e-03, -1.146e-03] + - [-1.319, -5.168e-05, -3.508e-05, -1.872e-05] + - [-0.2968, 6.173e-04, 4.29e-04, 2.403e-04] + - [-0.1356, 3.495e-04, 2.426e-04, 1.355e-04] + - [-0.0481, -7.02e-05, -4.899e-05, -2.767e-05] + note: |- + Reaction index: Chemkin #118; RMG #9453 + PDep reaction: PDepNetwork #47 + Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); +- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1619) # Reaction 119 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.77, 0.8224, -0.1541, 2.944e-03] + - [-0.5747, 0.825, -0.01852, -0.03904] + - [-0.3211, 0.2413, 0.06247, -8.84e-03] + - [-0.1476, 0.05633, 0.03813, 6.328e-03] + - [-0.06646, 6.416e-03, 0.01716, 5.822e-03] + - [-0.0194, -0.01316, 6.054e-03, 3.966e-03] + note: |- + Reaction index: Chemkin #119; RMG #9496 + PDep reaction: PDepNetwork #46 + Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); +- equation: R1_44(40) + R1_44(40) <=> H_rad(19) + C2H5(127) # Reaction 120 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.74e+12, b: 0.105, Ea: 10.664} + - {P: 0.1 atm, A: 2.57e+13, b: -0.096, Ea: 11.406} + - {P: 1.0 atm, A: 3.1e+14, b: -0.362, Ea: 13.373} + - {P: 10.0 atm, A: 2.15e+10, b: 0.885, Ea: 13.533} + - {P: 100.0 atm, A: 103.2, b: 3.23, Ea: 11.236} + note: |- + Reaction index: Chemkin #120; RMG #320 + Library reaction: CurranPentane + Flux pairs: R1_44(40), C2H5(127); R1_44(40), H_rad(19); +- equation: H_rad(19) + IC3H7(176) <=> R1_44(40) + C2H5(127) # Reaction 121 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #121; RMG #657 + Library reaction: CurranPentane + Flux pairs: IC3H7(176), C2H5(127); H_rad(19), R1_44(40); +- equation: H_rad(19) + NC3H7(175) <=> R1_44(40) + C2H5(127) # Reaction 122 + rate-constant: {A: 3.7e+24, b: -2.92, Ea: 12.505} + note: |- + Reaction index: Chemkin #122; RMG #4314 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(175), C2H5(127); H_rad(19), R1_44(40); +- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1621) # Reaction 123 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.41, 1.662, -0.1207, -0.01467] + - [-1.392, 0.3656, 0.1222, 8.768e-03] + - [-0.2231, -5.719e-03, 5.455e-03, 5.32e-03] + - [0.03773, -0.01785, -6.701e-03, -4.923e-04] + - [0.01419, -3.961e-03, -1.883e-03, -1.9e-04] + - [-0.02089, -1.267e-03, -1.535e-04, 1.965e-04] + note: |- + Reaction index: Chemkin #123; RMG #8987 + PDep reaction: PDepNetwork #48 + Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); +- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1621) # Reaction 124 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.41, 1.66, -0.1201, -0.01444] + - [-1.393, 0.3679, 0.1215, 8.477e-03] + - [-0.223, -5.876e-03, 5.541e-03, 5.341e-03] + - [0.03764, -0.01806, -6.659e-03, -4.523e-04] + - [0.01398, -4.012e-03, -1.873e-03, -1.755e-04] + - [-0.02103, -1.273e-03, -1.505e-04, 1.935e-04] + note: |- + Reaction index: Chemkin #124; RMG #9455 + PDep reaction: PDepNetwork #47 + Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); +- equation: 2BF(1) <=> C2H5(127) + C6H7O(1325) # Reaction 125 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.35, 0.3454, -0.0612, 5.044e-04] + - [26.59, 0.6063, -0.09699, -3.016e-03] + - [-0.6457, 0.4043, -0.04145, -9.567e-03] + - [-0.3437, 0.19, 6.223e-03, -0.01074] + - [-0.1403, 0.04332, 0.02485, -5.683e-03] + - [-0.03746, -0.01814, 0.01935, 3.926e-04] + note: |- + Reaction index: Chemkin #125; RMG #6212 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), C2H5(127); 2BF(1), C6H7O(1325); +- equation: NC3H7(175) + C5H5O(1326) <=> C2H5(127) + C6H7O(1325) # Reaction 126 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.52, -0.9889, -0.09385, 0.01076] + - [5.051, 1.108, 0.03608, -0.02168] + - [-0.5561, 0.0788, 0.09532, 2.662e-03] + - [-0.3126, -0.1765, -3.241e-03, 0.01527] + - [-0.07265, -0.06457, -0.03645, -9.958e-04] + - [2.426e-03, 0.01896, -0.01042, -6.89e-03] + note: |- + Reaction index: Chemkin #126; RMG #9048 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C6H7O(1325); NC3H7(175), C2H5(127); +- equation: C8H12O(1334) <=> C2H5(127) + C6H7O(1325) # Reaction 127 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.17, -0.443, -0.19, 0.01324] + - [14.26, 1.898, -0.06466, -0.03224] + - [-0.8425, 0.4283, 0.09514, -0.01449] + - [-0.5135, -0.0951, 0.03967, 3.039e-03] + - [-0.158, -0.07554, 6.461e-04, -1.212e-03] + - [-0.04057, 7.075e-03, 1.353e-03, -1.694e-04] + note: |- + Reaction index: Chemkin #127; RMG #9346 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), C2H5(127); C8H12O(1334), C6H7O(1325); +- equation: C8H12O(1300) <=> C2H5(127) + C6H7O(1325) # Reaction 128 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.3107, 1.05, -0.09828, 0.0109] + - [3.779, 1.097, 0.04717, -0.02309] + - [-0.4781, 0.03796, 0.09394, 5.601e-03] + - [-0.2929, -0.179, -0.01235, 0.01496] + - [-0.06811, -0.05003, -0.03683, -3.208e-03] + - [4.067e-04, 0.02529, -6.29e-03, -7.028e-03] + note: |- + Reaction index: Chemkin #128; RMG #9604 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C2H5(127); C8H12O(1300), C6H7O(1325); +- equation: C6H7O(1785) <=> C6H7O(1325) # Reaction 129 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.439, 2.023, -0.06556, -0.01228] + - [1.245, 0.2823, -3.384e-03, 0.0105] + - [-0.3387, 0.1713, -0.03649, -2.417e-03] + - [-0.1708, 0.1249, -0.02626, -3.134e-03] + - [-0.13, 0.08437, -0.01344, -3.259e-03] + - [-0.07937, 0.04948, -4.079e-03, -3.118e-03] + note: |- + Reaction index: Chemkin #129; RMG #10046 + PDep reaction: PDepNetwork #92 + Flux pairs: C6H7O(1785), C6H7O(1325); +- equation: NC3H7O2(178) <=> C3H6OOH1-3(195) # Reaction 130 + rate-constant: {A: 3.566e+06, b: 1.6, Ea: 21.0} + note: |- + Reaction index: Chemkin #130; RMG #700 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), C3H6OOH1-3(195); +- equation: C8H12O(1732) <=> 2BF(1) # Reaction 131 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.003, 2.017, -0.3259, 0.02332] + - [-1.877, 1.632, 0.08664, -0.06567] + - [-1.266, 0.2242, 0.1141, -8.113e-04] + - [-0.5283, -0.09856, 0.0207, 7.449e-03] + - [-0.08025, -0.02804, -7.327e-03, 1.452e-03] + - [0.04544, 0.0343, 3.239e-04, -1.297e-04] + note: |- + Reaction index: Chemkin #131; RMG #10728 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), 2BF(1); +- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(1326) # Reaction 132 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.413, 0.3382, -0.2976, 0.01002] + - [0.4218, 1.701, 0.1618, -0.05892] + - [-0.5521, 0.06562, 0.1121, 0.01253] + - [-0.356, -0.1645, -6.778e-04, 0.01303] + - [-0.08454, -0.03088, -0.01513, 5.032e-03] + - [3.746e-03, 0.028, -2.257e-03, 1.779e-04] + note: |- + Reaction index: Chemkin #132; RMG #10732 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1326); +- equation: C8H12O(1732) <=> C8H12O(1334) # Reaction 133 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.828, 2.763, -0.1463, 0.01318] + - [-1.439, 0.9286, -0.04897, -0.03897] + - [-0.5866, 0.2638, 0.08517, -0.02365] + - [-0.2003, -0.01923, 0.0594, 0.01084] + - [-0.07454, -0.03322, 6.128e-03, 0.01459] + - [-0.04836, 5.843e-03, -8.785e-03, 2.48e-03] + note: |- + Reaction index: Chemkin #133; RMG #10570 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1334); +- equation: C8H12O(1732) <=> C8H12O(1300) # Reaction 134 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.752, 2.883, -0.1434, 0.01102] + - [0.325, 1.004, -9.43e-03, -0.04401] + - [-0.2032, 0.191, 0.1054, -0.01246] + - [-0.2148, -0.09117, 0.04098, 0.02183] + - [-0.06208, -0.05524, -0.01627, 0.01292] + - [9.167e-03, 7.977e-03, -0.01498, -3.552e-03] + note: |- + Reaction index: Chemkin #134; RMG #10729 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1300); +- equation: 2BF(1) <=> C8H12O(1331) # Reaction 135 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.85, 2.23, -0.2215, -0.02575] + - [31.93, 1.104, 0.03182, 2.724e-03] + - [-0.7408, 0.4136, 0.01337, -4.81e-03] + - [-0.3047, 0.1022, 0.03813, -0.01159] + - [-0.05042, -0.03478, 0.02642, -1.514e-03] + - [0.02518, -0.04979, 8.343e-03, 5.083e-03] + note: |- + Reaction index: Chemkin #135; RMG #6218 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), C8H12O(1331); +- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1331) # Reaction 136 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.1, 1.264, -0.2722, -0.03876] + - [9.651, 0.8853, 0.286, 0.01368] + - [-0.4587, -0.07655, 0.02307, 0.03172] + - [-0.1666, -0.08974, -0.03672, -2.285e-03] + - [-1.689e-03, -0.01124, -0.0146, -8.497e-03] + - [0.02403, 0.01239, 2.593e-03, -2.065e-03] + note: |- + Reaction index: Chemkin #136; RMG #9054 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), C8H12O(1331); C5H5O(1326), C8H12O(1331); +- equation: C8H12O(1334) <=> C8H12O(1331) # Reaction 137 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.83, 2.027, -0.409, -0.02306] + - [18.46, 1.774, 0.2291, -0.02301] + - [-0.7724, 0.1997, 0.08785, 5.009e-03] + - [-0.3336, -0.1018, 0.02444, 3.103e-03] + - [-0.06723, -0.05527, -1.202e-03, 6.806e-03] + - [-0.01531, 8.816e-03, -6.694e-03, 3.234e-03] + note: |- + Reaction index: Chemkin #137; RMG #9352 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), C8H12O(1331); +- equation: C8H12O(1300) <=> C8H12O(1331) # Reaction 138 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.096, 3.291, -0.2649, -0.039] + - [8.237, 0.8666, 0.2839, 0.01575] + - [-0.3652, -0.09191, 0.01648, 0.03081] + - [-0.1484, -0.08668, -0.03762, -3.633e-03] + - [-2.383e-03, -5.439e-03, -0.01239, -8.469e-03] + - [0.02141, 0.01325, 3.74e-03, -1.478e-03] + note: |- + Reaction index: Chemkin #138; RMG #9610 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1331); +- equation: C5H5O3(1620) <=> O2(16) + C5H5O(1326) # Reaction 139 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.406, 1.947, -0.03114, -0.01248] + - [0.4672, 0.05853, 0.03346, 0.01238] + - [-0.2073, -5.601e-03, -3.02e-03, -7.877e-04] + - [-0.09479, -2.462e-03, -1.157e-03, -1.78e-04] + - [-6.123e-03, -1.876e-03, -9.973e-04, -3.566e-04] + - [0.02477, -4.55e-04, -4.162e-04, -3.244e-04] + note: |- + Reaction index: Chemkin #139; RMG #10430 + PDep reaction: PDepNetwork #95 + Flux pairs: C5H5O3(1620), O2(16); C5H5O3(1620), C5H5O(1326); +- equation: C5H5O3(1620) <=> C5H5O3(1619) # Reaction 140 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.58, 3.972, -0.01957, -0.01075] + - [22.47, -9.606e-03, -6.541e-03, -3.52e-03] + - [-1.476, 1.483e-03, 1.009e-03, 5.42e-04] + - [-0.5346, 7.671e-03, 5.188e-03, 2.753e-03] + - [-0.2662, 7.079e-03, 4.775e-03, 2.52e-03] + - [-0.05787, 2.224e-03, 1.487e-03, 7.696e-04] + note: |- + Reaction index: Chemkin #140; RMG #10439 + PDep reaction: PDepNetwork #95 + Flux pairs: C5H5O3(1620), C5H5O3(1619); +- equation: C5H5O3(1620) <=> C5H5O3(1621) # Reaction 141 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.05, 3.997, -2.385e-03, -1.339e-03] + - [23.16, -3.085e-03, -2.147e-03, -1.206e-03] + - [-1.394, -3.28e-04, -2.268e-04, -1.257e-04] + - [-0.2231, 5.381e-04, 3.728e-04, 2.076e-04] + - [-0.2166, 3.286e-04, 2.279e-04, 1.271e-04] + - [-0.1033, -5.404e-05, -3.79e-05, -2.159e-05] + note: |- + Reaction index: Chemkin #141; RMG #10441 + PDep reaction: PDepNetwork #95 + Flux pairs: C5H5O3(1620), C5H5O3(1621); +- equation: C5H5O3(1621) <=> C5H5O3(1619) # Reaction 142 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.51, 3.977, -0.0158, -8.718e-03] + - [26.91, -6.069e-03, -4.158e-03, -2.266e-03] + - [-1.481, 6.3e-04, 4.243e-04, 2.231e-04] + - [-0.4589, 5.298e-03, 3.599e-03, 1.928e-03] + - [-0.3948, 5.256e-03, 3.57e-03, 1.91e-03] + - [-0.2374, 1.549e-03, 1.047e-03, 5.547e-04] + note: |- + Reaction index: Chemkin #142; RMG #10392 + PDep reaction: PDepNetwork #89 + Flux pairs: C5H5O3(1621), C5H5O3(1619); +- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 143 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #143; RMG #7122 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_3(8) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 144 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 1.173} + note: |- + Reaction index: Chemkin #144; RMG #7129 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 145 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 3.266} + note: |- + Reaction index: Chemkin #145; RMG #7185 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(1422) # Reaction 146 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.639, 0.4148, 0.2616, -0.02297] + - [12.31, 0.4847, -0.3388, 0.07701] + - [-0.1446, 0.2781, -0.1266, 1.449e-03] + - [-0.254, 0.2535, -0.04421, -0.03171] + - [-0.1127, 0.09276, 0.02036, -0.02961] + - [-0.02567, 0.01456, 0.02998, -0.01489] + note: |- + Reaction index: Chemkin #146; RMG #7514 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1422); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(1422) # Reaction 147 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.12, 0.3236, -0.0799, 2.098e-03] + - [14.29, 0.5591, -0.1265, -2.125e-03] + - [-0.2019, 0.3564, -0.05509, -0.01284] + - [-0.147, 0.1589, 2.9e-03, -0.01567] + - [-0.06502, 0.04193, 0.02279, -9.25e-03] + - [-0.02477, 2.997e-03, 0.01601, -1.297e-03] + note: |- + Reaction index: Chemkin #147; RMG #7547 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1422); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(1422) # Reaction 148 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.124, -0.6279, -0.1797, 6.827e-03] + - [14.47, 1.088, -0.2226, -6.663e-04] + - [0.2055, 0.6454, -1.995e-03, -0.05341] + - [-0.2311, 0.2982, 0.07626, -0.01428] + - [-0.1408, 0.0446, 0.05383, 2.84e-03] + - [-0.04467, -0.02541, 5.938e-03, 2.961e-03] + note: |- + Reaction index: Chemkin #148; RMG #7971 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1422); +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(1422) # Reaction 149 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.36, 0.02786, -0.05947, -0.03003] + - [15.72, 0.9081, -0.1456, 0.03074] + - [0.4736, 0.3928, -0.08785, 8.447e-04] + - [-0.06072, 0.2109, 0.01076, -0.03184] + - [-0.1366, 0.08628, 0.05579, -0.02296] + - [-0.08202, 4.899e-03, 0.03381, -6.107e-04] + note: |- + Reaction index: Chemkin #149; RMG #8112 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1422); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(1422) # Reaction 150 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.429, 0.3041, 0.04455, -0.05012] + - [8.075, 0.5877, -0.2241, 0.09284] + - [0.2045, 0.4257, -0.09416, -0.01743] + - [-0.1089, 0.2052, 1.663e-03, -0.0352] + - [-0.06111, 0.04417, 0.03913, -0.02808] + - [-0.03883, 1.28e-04, 0.02819, -5.87e-03] + note: |- + Reaction index: Chemkin #150; RMG #8536 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1422); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(1422) # Reaction 151 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.045, -0.2279, -0.1868, -0.05804] + - [8.489, 1.155, -0.1038, 0.03283] + - [0.4771, 0.3158, -0.03222, 7.724e-03] + - [-0.09114, 0.1801, 0.02012, -0.01575] + - [-0.1666, 0.063, 0.04414, -0.01598] + - [-0.09026, 7.799e-03, 0.01704, -4.057e-03] + note: |- + Reaction index: Chemkin #151; RMG #8677 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1422); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(1422) # Reaction 152 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.918, -0.8621, -0.08042, 0.01195] + - [8.219, 1.406, -0.2974, -0.02928] + - [-0.04194, 0.732, 0.03092, -0.04431] + - [-0.3653, 0.2127, 0.08348, -2.572e-03] + - [-0.1974, 7.122e-03, 0.02584, 0.01131] + - [-0.04498, -0.01599, -5.079e-03, 4.191e-03] + note: |- + Reaction index: Chemkin #152; RMG #8815 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1422); +- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 153 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.461, -1.372, -0.09192, -4.505e-03] + - [2.512, 0.9512, -0.09516, -0.01967] + - [-1.934e-03, 0.3748, 0.03849, -0.02158] + - [-0.191, 0.01289, 0.07034, -1.885e-03] + - [-0.01351, -0.05386, 0.02936, 0.01195] + - [0.04317, -9.781e-03, -1.919e-03, 8.539e-03] + note: |- + Reaction index: Chemkin #153; RMG #8972 + PDep reaction: PDepNetwork #43 + Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); +- equation: O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 154 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.895, -0.2989, -0.1447, -0.03663] + - [4.106, 0.3536, 0.1541, 0.0243] + - [0.1261, -0.06212, -0.01128, 0.01184] + - [0.03742, -0.01438, -0.01045, -3.967e-03] + - [0.02506, 0.01691, 7.347e-03, 8.324e-04] + - [6.604e-03, 3.325e-03, 3.101e-03, 1.906e-03] + note: |- + Reaction index: Chemkin #154; RMG #8981 + PDep reaction: PDepNetwork #44 + Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C8H10O(1422) <=> 2BF_peroxyl_2(7) # Reaction 155 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.095, 0.429, -0.06592, -4.434e-03] + - [4.591, 0.7369, -0.0977, -0.01192] + - [-0.2799, 0.4587, -0.02644, -0.01533] + - [-0.2076, 0.1912, 0.02579, -0.01157] + - [-0.09434, 0.03818, 0.03592, -2.803e-03] + - [-0.03702, -8.982e-03, 0.02157, 3.327e-03] + note: |- + Reaction index: Chemkin #155; RMG #27132 + PDep reaction: PDepNetwork #288 + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1422), 2BF_peroxyl_2(7); +- equation: hydroperoxyl(17) + C8H10O(1422) <=> 2BF_peroxyl_3(9) # Reaction 156 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.1, 1.627, -0.1712, -0.03672] + - [3.896, 0.4013, 0.1617, 0.0158] + - [-0.01663, -0.02837, 8.863e-03, 0.01811] + - [-0.0153, -0.01634, -8.06e-03, -3.772e-04] + - [-0.0634, 0.01332, 4.716e-03, -1.226e-04] + - [-0.04441, 2.487e-03, 2.351e-03, 1.335e-03] + note: |- + Reaction index: Chemkin #156; RMG #27142 + PDep reaction: PDepNetwork #289 + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(1422), 2BF_peroxyl_3(9); +- equation: C8H12O(1331) <=> H_rad(19) + C8H11O(14) # Reaction 157 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.322, 0.02246, -0.01125, 3.954e-03] + - [4.938, 0.04244, -0.02093, 7.126e-03] + - [-0.02414, 0.0364, -0.01719, 5.316e-03] + - [-0.03104, 0.02942, -0.01304, 3.426e-03] + - [-0.0252, 0.02302, -9.489e-03, 1.968e-03] + - [-0.01796, 0.01747, -6.648e-03, 9.614e-04] + note: |- + Reaction index: Chemkin #157; RMG #10576 + PDep reaction: PDepNetwork #97 + Flux pairs: C8H12O(1331), H_rad(19); C8H12O(1331), C8H11O(14); +- equation: C8H12O(1732) <=> C8H12O(1331) # Reaction 158 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.611, 2.677, -0.3479, -0.03143] + - [4.236, 1.501, 0.2864, -0.01845] + - [0.04809, -0.1081, 0.0669, 0.02373] + - [-0.1802, -0.1366, -0.0247, 0.01354] + - [-7.295e-03, -0.01078, -0.02157, -1.773e-03] + - [0.03049, 0.0206, -1.587e-03, -6.173e-03] + note: |- + Reaction index: Chemkin #158; RMG #10730 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1331); +- equation: C8H12O(1732) <=> C2H5(127) + C6H7O(1325) # Reaction 159 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.273, 0.499, -0.2926, 3.149e-03] + - [1.361, 1.63, 0.1898, -0.05177] + - [-0.3123, -0.02616, 0.09879, 0.01748] + - [-0.2861, -0.1654, -0.01402, 0.01331] + - [-0.06923, -0.01808, -0.01808, 3.718e-03] + - [-3.491e-04, 0.02778, -1.779e-03, -2.153e-03] + note: |- + Reaction index: Chemkin #159; RMG #10731 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C2H5(127); C8H12O(1732), C6H7O(1325); +- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 160 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.451, 0.7095, -0.2859, -4.095e-03] + - [3.412, 1.479, 0.2208, -0.04141] + - [0.1118, -0.1021, 0.07708, 0.02139] + - [-0.1382, -0.1513, -0.02846, 0.01241] + - [-0.02371, -7.421e-03, -0.01968, -5.277e-05] + - [7.527e-03, 0.02546, 2.857e-04, -4.754e-03] + note: |- + Reaction index: Chemkin #160; RMG #10733 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_2(6); +- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 161 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.446, 0.68, -0.2863, -3.074e-03] + - [3.11, 1.506, 0.2172, -0.04276] + - [0.05043, -0.09623, 0.08019, 0.02104] + - [-0.158, -0.1545, -0.02705, 0.01257] + - [-0.02834, -8.665e-03, -0.01984, 4.964e-04] + - [6.92e-03, 0.02576, -1.483e-04, -4.553e-03] + note: |- + Reaction index: Chemkin #161; RMG #10734 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_1(4); +- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 162 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.558, 0.4553, -0.2906, 5.584e-03] + - [1.471, 1.667, 0.1841, -0.05351] + - [-0.2095, -5.302e-03, 0.103, 0.01668] + - [-0.2346, -0.1726, -0.01171, 0.01341] + - [-0.04531, -0.0236, -0.0187, 4.041e-03] + - [0.01098, 0.02754, -2.791e-03, -1.743e-03] + note: |- + Reaction index: Chemkin #162; RMG #10735 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_3(8); +- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 163 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.83, 0.7516, -0.2846, -5.463e-03] + - [3.629, 1.44, 0.2253, -0.0395] + - [0.1343, -0.1103, 0.0726, 0.0219] + - [-0.1282, -0.1474, -0.03053, 0.01212] + - [-0.02252, -5.61e-03, -0.01947, -9.201e-04] + - [6.526e-03, 0.02511, 9.438e-04, -5.004e-03] + note: |- + Reaction index: Chemkin #163; RMG #10736 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_0(2); +- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(10) # Reaction 164 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.2, 1.315, -0.2276, -0.01682] + - [7.701, 0.777, 0.1982, -0.02499] + - [-0.03283, -0.04235, 0.04738, 0.03234] + - [0.02072, -0.1249, -0.04904, 9.938e-04] + - [-0.01698, 9.991e-03, -0.01121, -9.378e-03] + - [-0.01308, 0.02444, 0.01009, -1.449e-03] + note: |- + Reaction index: Chemkin #164; RMG #10737 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(10); +- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(12) # Reaction 165 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.595, 1.704, -0.1457, -0.04519] + - [7.089, 0.278, 0.12, 0.02449] + - [0.2638, -6.579e-03, 4.527e-04, 3.181e-03] + - [-4.366e-03, -0.02435, -5.2e-03, 8.909e-04] + - [-0.0244, -9.475e-04, -4.525e-04, 1.558e-03] + - [-0.01646, 5.685e-03, -1.179e-04, -1.282e-03] + note: |- + Reaction index: Chemkin #165; RMG #10738 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(12); +- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(14) # Reaction 166 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.51, 1.259, -0.2619, -0.03379] + - [7.838, 0.8202, 0.2225, -0.01346] + - [0.0168, -0.03523, 0.05289, 0.03486] + - [0.03153, -0.1224, -0.04698, 2.346e-03] + - [-0.01556, 7.856e-03, -0.01266, -9.995e-03] + - [-0.013, 0.02149, 8.169e-03, -2.39e-03] + note: |- + Reaction index: Chemkin #166; RMG #10739 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(14); +- equation: C6H7O(1325) <=> C6H7O(1786) # Reaction 167 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.604, 0.3784, -0.08793, 3.053e-03] + - [6.966, 0.6574, -0.1369, -2.871e-03] + - [-0.2476, 0.4437, -0.06359, -0.01417] + - [-0.2003, 0.2412, -0.01039, -0.01435] + - [-0.1143, 0.1055, 0.01078, -7.459e-03] + - [-0.0532, 0.03355, 0.01271, -1.303e-03] + note: |- + Reaction index: Chemkin #167; RMG #9911 + PDep reaction: PDepNetwork #90 + Flux pairs: C6H7O(1325), C6H7O(1786); +- equation: C6H7O(1785) <=> C6H7O(1786) # Reaction 168 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.541, 0.3628, -0.08652, 3.691e-03] + - [7.967, 0.6341, -0.1366, -9.944e-04] + - [-0.1366, 0.4348, -0.06699, -0.01219] + - [-0.1484, 0.2418, -0.01424, -0.01342] + - [-0.1446, 0.1091, 8.68e-03, -7.612e-03] + - [-0.09859, 0.03665, 0.01222, -1.823e-03] + note: |- + Reaction index: Chemkin #168; RMG #10070 + PDep reaction: PDepNetwork #92 + Flux pairs: C6H7O(1785), C6H7O(1786); +- equation: C8H12O(1825) <=> 2BF(1) # Reaction 169 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.407, 0.9531, -0.4074, -0.01292] + - [12.69, 2.196, -0.1501, -0.03609] + - [-1.253, 0.1511, 0.2926, -0.02864] + - [-0.6929, 7.257e-03, -0.01056, 0.01585] + - [-0.1638, -9.137e-05, -7.156e-03, 4.956e-03] + - [-0.02517, 0.0644, 0.023, -0.01049] + note: |- + Reaction index: Chemkin #169; RMG #11382 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), 2BF(1); +- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1825) # Reaction 170 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.815, -0.3295, -0.4904, -0.02769] + - [8.482, 2.093, 0.2449, -0.05264] + - [-0.6387, 0.1497, 0.1002, 0.01987] + - [-0.4791, -0.1315, 0.01713, 2.9e-03] + - [-0.2324, -0.01698, 0.014, 7.221e-03] + - [-0.09139, 0.03182, 6.008e-03, 8.357e-03] + note: |- + Reaction index: Chemkin #170; RMG #10128 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), C8H12O(1825); C5H5O(1326), C8H12O(1825); +- equation: C8H12O(1825) <=> C8H12O(1334) # Reaction 171 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.884, 1.837, -0.4006, 0.01554] + - [13.29, 1.425, 0.02218, -0.08449] + - [-0.8724, 0.3314, 0.1249, -0.01068] + - [-0.3386, 0.02059, 0.06768, 0.01306] + - [-0.1986, 0.02099, 0.01813, 8.589e-03] + - [-0.1349, 0.03545, 3.369e-03, 2.134e-03] + note: |- + Reaction index: Chemkin #171; RMG #11381 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), C8H12O(1334); +- equation: C8H12O(1300) <=> C8H12O(1825) # Reaction 172 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.829, 2.233, -0.3412, -0.02914] + - [6.057, 1.412, 0.09077, -0.03625] + - [-0.5701, 0.2731, 0.09679, 1.587e-04] + - [-0.4071, -0.05613, 0.05639, 9.519e-03] + - [-0.2262, -0.03801, 0.01487, 0.01412] + - [-0.09248, 0.011, -5.198e-03, 6.566e-03] + note: |- + Reaction index: Chemkin #172; RMG #10158 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1825); +- equation: C8H12O(1732) <=> C8H12O(1825) # Reaction 173 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.28, 3.45, -0.2363, -0.03981] + - [-1.09, 0.4504, 0.1428, -0.01644] + - [-0.2606, 0.01103, 0.03534, 0.02456] + - [-0.117, -4.198e-03, 3.04e-03, 7.184e-03] + - [-0.1136, 0.02772, 9.652e-03, 1.605e-04] + - [-0.08195, 0.01522, 8.399e-03, 2.211e-03] + note: |- + Reaction index: Chemkin #173; RMG #10571 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1825); +- equation: 2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 174 + rate-constant: {A: 4.2106e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #174; RMG #11099 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1) # Reaction 175 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #175; RMG #11100 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 176 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #176; RMG #11105 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1) # Reaction 177 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #177; RMG #11106 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 178 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #178; RMG #11115 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1) # Reaction 179 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #179; RMG #11116 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(10) <=> C8H10O(1422) + 2BF(1) # Reaction 180 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #180; RMG #11121 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1422) + 2BF(1) # Reaction 181 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #181; RMG #11122 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(12) <=> C8H10O(1422) + 2BF(1) # Reaction 182 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #182; RMG #11127 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1422) + 2BF(1) # Reaction 183 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #183; RMG #11128 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(14) <=> C8H10O(1422) + 2BF(1) # Reaction 184 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #184; RMG #11133 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1422) + 2BF(1) # Reaction 185 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #185; RMG #11134 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + NC3H7(175) <=> hydroperoxyl(17) + C3H6(177) # Reaction 186 + rate-constant: {A: 3.0e-19, b: 0.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #186; RMG #661 + Library reaction: CurranPentane + Flux pairs: NC3H7(175), C3H6(177); O2(16), hydroperoxyl(17); +- equation: NC3H7O2(178) <=> hydroperoxyl(17) + C3H6(177) # Reaction 187 + rate-constant: {A: 6.24e+08, b: 1.25, Ea: 29.6} + note: |- + Reaction index: Chemkin #187; RMG #742 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), hydroperoxyl(17); NC3H7O2(178), C3H6(177); +- equation: hydroperoxyl(17) + C3H6(177) <=> O2(16) + IC3H7(176) # Reaction 188 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013 atm, A: 1.02e+07, b: 1.16, Ea: 10.273} + - {P: 0.9869 atm, A: 1.31e+20, b: -2.58, Ea: 19.078} + - {P: 9.87 atm, A: 4.14e+28, b: -4.92, Ea: 26.212} + - {P: 98.69 atm, A: 8.87e+22, b: -3.09, Ea: 26.586} + note: |- + Reaction index: Chemkin #188; RMG #758 + Library reaction: CurranPentane + Flux pairs: C3H6(177), IC3H7(176); hydroperoxyl(17), O2(16); +- equation: H_rad(19) + C3H6(177) <=> NC3H7(175) # Reaction 189 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 7.99e+81, b: -23.161, Ea: 22.239} + - {P: 0.04 atm, A: 4.24e+68, b: -18.427, Ea: 19.665} + - {P: 1.0 atm, A: 1.04e+49, b: -11.5, Ea: 15.359} + - {P: 10.0 atm, A: 6.2e+41, b: -8.892, Ea: 14.637} + note: |- + Reaction index: Chemkin #189; RMG #761 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(177) <=> NC3H7(175) # Reaction 190 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.85e+26, b: -5.83, Ea: 3.866} + - {P: 0.04 atm, A: 2.82e+30, b: -6.49, Ea: 5.471} + - {P: 1.0 atm, A: 3.78e+28, b: -5.57, Ea: 5.625} + - {P: 10.0 atm, A: 1.46e+25, b: -4.28, Ea: 5.248} + - {P: 100.0 atm, A: 7.24e+26, b: -4.21, Ea: 6.825} + - {P: 100.0 atm, A: 4.22e+27, b: -4.39, Ea: 9.346} + note: |- + Reaction index: Chemkin #190; RMG #761 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(177) <=> IC3H7(176) # Reaction 191 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.35e+44, b: -10.68, Ea: 8.196} + - {P: 0.04 atm, A: 2.11e+57, b: -14.23, Ea: 15.147} + - {P: 1.0 atm, A: 3.26e+61, b: -14.94, Ea: 20.161} + - {P: 10.0 atm, A: 5.3e+56, b: -13.12, Ea: 20.667} + - {P: 100.0 atm, A: 1.11e+50, b: -10.8, Ea: 20.202} + note: |- + Reaction index: Chemkin #191; RMG #763 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(177) <=> IC3H7(176) # Reaction 192 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 2.17e+130, b: -32.58, Ea: 136.14} + - {P: 0.04 atm, A: 2.25e+29, b: -5.84, Ea: 4.242} + - {P: 1.0 atm, A: 1.06e+30, b: -5.63, Ea: 5.613} + - {P: 10.0 atm, A: 6.11e+26, b: -4.44, Ea: 5.182} + - {P: 100.0 atm, A: 2.73e+23, b: -3.26, Ea: 4.597} + note: |- + Reaction index: Chemkin #192; RMG #763 + Library reaction: CurranPentane +- equation: NC3H7(175) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1) # Reaction 193 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.1} + note: |- + Reaction index: Chemkin #193; RMG #7207 + Template reaction: Disproportionation + Flux pairs: NC3H7(175), C3H6(177); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) <=> C3H6(177) + C5H5O(1326) # Reaction 194 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.128, 0.6409, -0.1495, 0.01315] + - [5.794, 0.81, -0.08946, -0.03303] + - [-0.3024, 0.2898, 0.05877, -0.03417] + - [-0.1801, 0.08942, 0.0523, -3.863e-03] + - [-0.103, 0.03778, 0.02128, 6.488e-03] + - [-0.04543, 5.358e-03, 0.01068, 4.794e-03] + note: |- + Reaction index: Chemkin #194; RMG #7483 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), C3H6(177); 2BF_radical_1(4), C5H5O(1326); +- equation: C8H11O(10) <=> C3H6(177) + C5H5O(1326) # Reaction 195 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.4952, 0.2563, -0.6022, -0.04195] + - [6.787, 1.212, 0.3476, -0.01848] + - [0.06777, 0.2507, 0.0968, 6.614e-03] + - [-0.09173, 0.09278, 0.01246, -0.0141] + - [-0.05177, 0.01341, 0.01474, 2.434e-03] + - [-0.04059, -0.01461, 0.01437, 0.01307] + note: |- + Reaction index: Chemkin #195; RMG #7619 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C3H6(177); C8H11O(10), C5H5O(1326); +- equation: 2BF_radical_0(2) <=> C3H6(177) + C5H5O(1326) # Reaction 196 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.287, 0.1394, -0.4353, 0.01071] + - [11.37, 1.042, 0.1406, -0.06339] + - [-0.244, 0.31, 0.05243, 3.762e-04] + - [-0.1912, 0.1695, 0.02503, -9.81e-03] + - [-0.08391, 0.06571, 0.03475, -3.352e-03] + - [-0.03504, -6.56e-03, 0.0216, 5.241e-03] + note: |- + Reaction index: Chemkin #196; RMG #7947 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C3H6(177); 2BF_radical_0(2), C5H5O(1326); +- equation: 2BF_radical_2(6) <=> C3H6(177) + C5H5O(1326) # Reaction 197 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.89, 0.2263, -0.1076, -0.01991] + - [12.18, 0.7736, -0.02181, 0.01645] + - [-0.2028, 0.2624, -0.06135, 0.02555] + - [-0.1989, 0.1693, -0.02857, -4.701e-03] + - [-0.101, 0.1133, 9.466e-03, -0.02049] + - [-0.03937, 0.0343, 0.01748, -0.01477] + note: |- + Reaction index: Chemkin #197; RMG #8251 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), C3H6(177); 2BF_radical_2(6), C5H5O(1326); +- equation: C3H6(177) + C5H5O(1326) <=> 2BF_radical_3(8) # Reaction 198 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.848, -1.246, -0.1867, -0.01467] + - [11.72, 1.47, -0.1497, 8.274e-03] + - [0.2431, 0.5433, -0.09288, -6.519e-03] + - [0.02104, 0.2095, 4.46e-03, -0.02504] + - [-0.03108, 0.0855, 0.03781, -0.01561] + - [-0.05956, 0.03008, 0.02008, -4.134e-03] + note: |- + Reaction index: Chemkin #198; RMG #15446 + PDep reaction: PDepNetwork #139 + Flux pairs: C3H6(177), 2BF_radical_3(8); C5H5O(1326), 2BF_radical_3(8); +- equation: C8H11O(12) <=> C3H6(177) + C5H5O(1326) # Reaction 199 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1452, -0.2346, -0.5602, -0.0267] + - [5.888, 1.926, 0.2789, -0.05696] + - [0.3458, 0.09594, 0.1532, 0.04361] + - [0.1863, 0.03672, 0.03111, 3.992e-03] + - [-0.0303, 0.06599, 0.01384, -8.585e-03] + - [-0.1075, 1.126e-03, 1.766e-03, -3.314e-04] + note: |- + Reaction index: Chemkin #199; RMG #8654 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C3H6(177); C8H11O(12), C5H5O(1326); +- equation: C8H11O(14) <=> C3H6(177) + C5H5O(1326) # Reaction 200 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.483, -0.2194, -0.292, -0.01598] + - [4.844, 1.218, 0.06424, -0.03139] + - [-0.4066, 0.4175, 0.02961, 0.01323] + - [-0.287, 0.2215, 0.01586, -6.878e-03] + - [-0.1525, 0.1097, 0.02376, -4.878e-03] + - [-0.07276, 0.01811, 0.01664, 2.427e-03] + note: |- + Reaction index: Chemkin #200; RMG #8792 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), C5H5O(1326); +- equation: C8H12O(1825) <=> C8H12O(1331) # Reaction 201 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.8, 2.053, -0.5591, -0.05279] + - [18.63, 2.019, 0.411, -0.04032] + - [-0.3151, -0.07933, 0.1014, 0.04293] + - [-0.3415, -0.1353, -0.01297, 0.01863] + - [-0.151, 0.01482, -8.263e-03, 2.21e-03] + - [-0.0642, 0.03409, 4.282e-03, -2.207e-03] + note: |- + Reaction index: Chemkin #201; RMG #11384 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), C8H12O(1331); +- equation: C8H12O(1825) <=> C2H5(127) + C6H7O(1325) # Reaction 202 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.7, -0.2424, -0.5024, -5.244e-03] + - [15.83, 2.169, 0.2688, -0.09295] + - [-0.6367, 0.04065, 0.1486, 0.03654] + - [-0.4392, -0.1625, -2.816e-03, 0.01664] + - [-0.2021, 0.01307, -1.315e-03, 5.535e-03] + - [-0.09275, 0.04587, 7.152e-03, 2.158e-03] + note: |- + Reaction index: Chemkin #202; RMG #11385 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), C2H5(127); C8H12O(1825), C6H7O(1325); +- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 203 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.6, 0.05482, -0.4921, -0.02165] + - [17.79, 2.027, 0.3345, -0.06814] + - [-0.2492, -0.07299, 0.1178, 0.04194] + - [-0.3017, -0.1515, -0.01764, 0.01711] + - [-0.1659, 0.01844, -6.089e-03, 3.713e-03] + - [-0.08684, 0.03964, 6.519e-03, -5.898e-04] + note: |- + Reaction index: Chemkin #203; RMG #11387 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_2(6); +- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 204 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.57, 0.01264, -0.4926, -0.01933] + - [17.49, 2.059, 0.327, -0.07142] + - [-0.3103, -0.0626, 0.1225, 0.04153] + - [-0.3217, -0.1547, -0.01586, 0.01725] + - [-0.1703, 0.01758, -5.907e-03, 4.135e-03] + - [-0.08768, 0.04034, 6.32e-03, -2.953e-04] + note: |- + Reaction index: Chemkin #204; RMG #11388 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_1(4); +- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 205 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.51, -0.2985, -0.4965, 1.063e-04] + - [15.92, 2.205, 0.255, -0.09686] + - [-0.5517, 0.07853, 0.1589, 0.03556] + - [-0.4029, -0.1679, -1.296e-03, 0.01709] + - [-0.1828, 7.634e-03, -7.999e-04, 5.363e-03] + - [-0.08366, 0.04516, 6.432e-03, 2.846e-03] + note: |- + Reaction index: Chemkin #205; RMG #11389 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_3(8); +- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 206 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.0, 0.1157, -0.4902, -0.02471] + - [17.99, 1.981, 0.3443, -0.0635] + - [-0.228, -0.08682, 0.1112, 0.04258] + - [-0.2916, -0.1479, -0.02036, 0.01682] + - [-0.165, 0.01954, -6.378e-03, 3.02e-03] + - [-0.08737, 0.03858, 6.782e-03, -9.913e-04] + note: |- + Reaction index: Chemkin #206; RMG #11390 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_0(2); +- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(10) # Reaction 207 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.75, 0.938, -0.4033, -0.0597] + - [22.11, 1.111, 0.337, -6.812e-03] + - [-0.3909, -0.03465, 0.06108, 0.04408] + - [-0.13, -0.126, -0.04567, 4.642e-03] + - [-0.1587, 0.03032, -6.274e-04, -5.192e-03] + - [-0.1007, 0.03049, 0.01313, 4.996e-04] + note: |- + Reaction index: Chemkin #207; RMG #11391 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(10); +- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(12) # Reaction 208 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.17, 1.539, -0.2342, -0.07107] + - [20.27, 0.3523, 0.1616, 0.02448] + - [-0.4697, 0.01744, 0.02765, 0.0211] + - [-0.1844, -1.167e-03, 9.876e-04, 5.113e-03] + - [-0.1399, 0.02149, 6.297e-03, 9.519e-04] + - [-0.08947, 0.0109, 4.174e-03, 1.471e-03] + note: |- + Reaction index: Chemkin #208; RMG #11392 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(12); +- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(14) # Reaction 209 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.06, 0.8772, -0.4392, -0.07674] + - [22.25, 1.155, 0.3609, 3.865e-03] + - [-0.3407, -0.02678, 0.06709, 0.04676] + - [-0.119, -0.1227, -0.04309, 6.164e-03] + - [-0.1574, 0.02822, -2.03e-03, -5.76e-03] + - [-0.1007, 0.02733, 0.01109, -4.514e-04] + note: |- + Reaction index: Chemkin #209; RMG #11393 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(14); +- equation: NC3H7(175) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1) # Reaction 210 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #210; RMG #11526 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C3H6(177); NC3H7(175), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1) # Reaction 211 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #211; RMG #11527 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: NC3H7(175) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1) # Reaction 212 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #212; RMG #11528 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1) # Reaction 213 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #213; RMG #11529 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(176) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1) # Reaction 214 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #214; RMG #11530 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: NC3H7(175) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1) # Reaction 215 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #215; RMG #11531 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1) # Reaction 216 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #216; RMG #11532 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: NC3H7(175) + C8H11O(10) <=> C3H6(177) + 2BF(1) # Reaction 217 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #217; RMG #11533 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + C8H11O(10) <=> C3H6(177) + 2BF(1) # Reaction 218 + rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 1.453} + note: |- + Reaction index: Chemkin #218; RMG #11534 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: NC3H7(175) + C8H11O(12) <=> C3H6(177) + 2BF(1) # Reaction 219 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #219; RMG #11535 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + C8H11O(12) <=> C3H6(177) + 2BF(1) # Reaction 220 + rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 1.441} + note: |- + Reaction index: Chemkin #220; RMG #11536 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: NC3H7(175) + C8H11O(14) <=> C3H6(177) + 2BF(1) # Reaction 221 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #221; RMG #11537 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + C8H11O(14) <=> C3H6(177) + 2BF(1) # Reaction 222 + rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 1.483} + note: |- + Reaction index: Chemkin #222; RMG #11538 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: H_rad(19) + C2H4(103) (+M) <=> C2H5(127) (+M) # Reaction 223 + type: falloff + low-P-rate-constant: {A: 1.419e+39, b: -6.642, Ea: 5.769} + high-P-rate-constant: {A: 9.569e+08, b: 1.463, Ea: 1.355} + Troe: {A: -0.569, T3: 299.0, T1: -9150.0, T2: 152.0} + efficiencies: {H2O(27): 6.0, H2(23): 2.0, CO(108): 1.5, P1_44(41): 2.0} + note: |- + Reaction index: Chemkin #223; RMG #315 + Library reaction: CurranPentane + Flux pairs: H_rad(19), C2H5(127); C2H4(103), C2H5(127); +- equation: O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103) # Reaction 224 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.094e+09, b: 0.49, Ea: -0.391} + - {P: 1.0 atm, A: 1.843e+07, b: 1.13, Ea: -0.721} + - {P: 10.0 atm, A: 7.561e+14, b: -1.01, Ea: 4.749} + note: |- + Reaction index: Chemkin #224; RMG #336 + Library reaction: CurranPentane + Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); +- equation: O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103) # Reaction 225 + rate-constant: {A: 6.609, b: 3.51, Ea: 14.16} + note: |- + Reaction index: Chemkin #225; RMG #337 + Library reaction: CurranPentane + Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103) # Reaction 226 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.54e+09, b: 1.35, Ea: 2.542} + - {P: 0.04 atm, A: 7.88e+10, b: 0.87, Ea: 3.6} + - {P: 1.0 atm, A: 2.67e+12, b: 0.47, Ea: 5.431} + - {P: 10.0 atm, A: 9.25e+22, b: -2.6, Ea: 12.898} + - {P: 100.0 atm, A: 1.32e+23, b: -2.42, Ea: 16.5} + note: |- + Reaction index: Chemkin #226; RMG #762 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103) # Reaction 227 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 10.0 atm, A: 1.24e+05, b: 2.52, Ea: 3.679} + - {P: 100.0 atm, A: 2510.0, b: 2.91, Ea: 3.981} + note: |- + Reaction index: Chemkin #227; RMG #762 + Library reaction: CurranPentane +- equation: R1_44(40) + C2H4(103) <=> NC3H7(175) # Reaction 228 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 8.67e+48, b: -12.54, Ea: 18.206} + - {P: 0.04 atm, A: 1.06e+49, b: -12.04, Ea: 20.001} + - {P: 1.0 atm, A: 7.67e+47, b: -11.17, Ea: 22.366} + - {P: 10.0 atm, A: 1.81e+45, b: -10.03, Ea: 23.769} + - {P: 100.0 atm, A: 2.04e+40, b: -8.25, Ea: 24.214} + note: |- + Reaction index: Chemkin #228; RMG #764 + Library reaction: CurranPentane +- equation: R1_44(40) + C2H4(103) <=> NC3H7(175) # Reaction 229 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.12e+43, b: -11.3, Ea: 13.08} + - {P: 0.04 atm, A: 7.28e+39, b: -9.88, Ea: 13.164} + - {P: 1.0 atm, A: 2.6e+33, b: -7.46, Ea: 12.416} + - {P: 10.0 atm, A: 3.85e+27, b: -5.38, Ea: 11.455} + - {P: 100.0 atm, A: 1.66e+21, b: -3.17, Ea: 10.241} + note: |- + Reaction index: Chemkin #229; RMG #764 + Library reaction: CurranPentane +- equation: 2BF_radical_0(2) <=> C2H4(103) + C6H7O(1325) # Reaction 230 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.152, 0.5701, -0.1801, 0.0314] + - [9.774, 0.5545, -0.06581, -0.03454] + - [-0.254, 0.3273, 1.839e-04, -0.03141] + - [-0.2032, 0.1724, 0.02143, -0.01764] + - [-0.09979, 0.05468, 0.029, -5.72e-03] + - [-0.03733, 5.526e-04, 0.02168, 1.904e-03] + note: |- + Reaction index: Chemkin #230; RMG #7451 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1325); +- equation: 2BF_radical_1(4) <=> C2H4(103) + C6H7O(1325) # Reaction 231 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.565, 0.355, -0.5309, -0.0115] + - [14.37, 0.9967, 0.1861, -0.08829] + - [0.4622, 0.2438, 0.1098, 9.362e-03] + - [-0.04221, 0.1448, 0.04671, 3.789e-03] + - [-0.14, 0.05435, 0.03363, 7.331e-03] + - [-0.08938, -0.01186, 0.01464, 0.01116] + note: |- + Reaction index: Chemkin #231; RMG #8086 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), C2H4(103); 2BF_radical_1(4), C6H7O(1325); +- equation: 2BF_radical_2(6) <=> C2H4(103) + C6H7O(1325) # Reaction 232 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.879, -0.3326, -0.2556, 0.01317] + - [13.67, 0.974, -0.0457, -9.02e-03] + - [0.3658, 0.4793, -0.04578, -0.03292] + - [-0.154, 0.2572, 0.01744, -0.01749] + - [-0.1505, 0.08557, 0.03444, -0.01148] + - [-0.07045, 9.23e-04, 0.02733, -4.274e-03] + note: |- + Reaction index: Chemkin #232; RMG #8226 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), C2H4(103); 2BF_radical_2(6), C6H7O(1325); +- equation: 2BF_radical_3(8) <=> C2H4(103) + C6H7O(1325) # Reaction 233 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.8, -1.702, -0.3494, 0.0125] + - [19.8, 1.699, -0.1835, -0.02727] + - [0.518, 0.7521, -0.0285, -0.05483] + - [-2.575e-03, 0.2491, 0.06647, -0.02304] + - [-0.08434, 0.03491, 0.04831, -1.747e-03] + - [-0.09328, -2.506e-03, 0.01672, 2.848e-03] + note: |- + Reaction index: Chemkin #233; RMG #8389 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), C2H4(103); 2BF_radical_3(8), C6H7O(1325); +- equation: C8H11O(10) <=> C2H4(103) + C6H7O(1325) # Reaction 234 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.262, 0.5407, -0.465, -0.02288] + - [5.322, 0.7342, 0.1503, -0.03505] + - [0.04754, 0.3014, 0.07717, -0.01439] + - [-0.1215, 0.1305, 0.03686, -6.66e-03] + - [-0.07981, 0.01341, 0.01871, 3.295e-03] + - [-0.053, -0.01301, 0.01054, 6.522e-03] + note: |- + Reaction index: Chemkin #234; RMG #8487 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C2H4(103); C8H11O(10), C6H7O(1325); +- equation: C8H11O(12) <=> C2H4(103) + C6H7O(1325) # Reaction 235 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.242, -0.09602, -0.6248, -0.04202] + - [6.1, 1.337, 0.2084, -0.06189] + - [0.2607, 0.2252, 0.1174, -3.823e-04] + - [-0.07339, 0.1071, 0.03111, 1.651e-05] + - [-0.1769, 0.0473, 0.02302, 2.4e-03] + - [-0.119, 1.804e-04, 0.01833, 7.714e-03] + note: |- + Reaction index: Chemkin #235; RMG #8627 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C2H4(103); C8H11O(12), C6H7O(1325); +- equation: C8H11O(14) <=> C2H4(103) + C6H7O(1325) # Reaction 236 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.0, -0.3152, -0.4436, -0.01679] + - [9.641, 1.274, -3.018e-03, -0.04176] + - [0.05394, 0.5406, 0.1472, -0.04078] + - [-0.2066, 0.2156, 0.07031, 1.959e-03] + - [-0.1682, 0.01527, 0.03069, 0.0113] + - [-0.08915, -0.03515, 8.863e-03, 9.001e-03] + note: |- + Reaction index: Chemkin #236; RMG #8765 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C2H4(103); C8H11O(14), C6H7O(1325); +- equation: C2H5(127) + 2BF_radical_2(6) <=> C2H4(103) + 2BF(1) # Reaction 237 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #237; RMG #11666 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C2H4(103); C2H5(127), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + 2BF_radical_1(4) <=> C2H4(103) + 2BF(1) # Reaction 238 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #238; RMG #11667 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + 2BF_radical_3(8) <=> C2H4(103) + 2BF(1) # Reaction 239 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.216} + note: |- + Reaction index: Chemkin #239; RMG #11668 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + 2BF_radical_0(2) <=> C2H4(103) + 2BF(1) # Reaction 240 + rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.0} + note: |- + Reaction index: Chemkin #240; RMG #11669 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + C8H11O(10) <=> C2H4(103) + 2BF(1) # Reaction 241 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #241; RMG #11670 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + C8H11O(12) <=> C2H4(103) + 2BF(1) # Reaction 242 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #242; RMG #11671 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + C8H11O(14) <=> C2H4(103) + 2BF(1) # Reaction 243 + rate-constant: {A: 1.00338e+09, b: 1.277, Ea: 0.0} + note: |- + Reaction index: Chemkin #243; RMG #11672 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O + Multiplied by reaction path degeneracy 3.0 +- equation: C8H12O(1354) <=> 2BF(1) # Reaction 244 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.085, 1.947, -0.2229, 0.05089] + - [6.696, 1.384, -0.2464, -0.1315] + - [-1.282, 0.3368, 0.2571, -0.02474] + - [-0.6207, -8.754e-03, 0.04711, 0.063] + - [-0.07796, -0.06639, -0.01804, -8.432e-03] + - [0.0336, 0.05689, 6.265e-04, -0.01327] + note: |- + Reaction index: Chemkin #244; RMG #12139 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), 2BF(1); +- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(1326) # Reaction 245 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.877, 0.2222, -0.2874, 0.05439] + - [9.148, 1.59, -5.233e-03, -0.1719] + - [-0.7626, 0.2463, 0.2394, 0.05816] + - [-0.4889, -0.1882, -2.095e-04, 0.03606] + - [-0.1319, -0.02881, -0.02816, -0.0136] + - [-0.0113, 0.05578, 0.01331, 4.077e-03] + note: |- + Reaction index: Chemkin #245; RMG #12144 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1326); +- equation: C8H12O(1354) <=> C8H12O(1334) # Reaction 246 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.679, 2.229, -0.373, -0.02374] + - [7.682, 1.362, 0.09584, -0.04799] + - [-0.8804, 0.2491, 0.1087, 1.383e-03] + - [-0.2984, -0.03384, 0.05342, 0.01403] + - [-0.09808, -4.308e-03, 0.01383, 0.01197] + - [-0.06381, 0.02596, 9.572e-04, 3.941e-03] + note: |- + Reaction index: Chemkin #246; RMG #12140 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C8H12O(1334); +- equation: C8H12O(1300) <=> C8H12O(1354) # Reaction 247 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.679, 2.834, -0.04601, 0.05488] + - [6.166, 0.6981, -0.2826, -0.1302] + - [-0.3504, 0.4815, 0.1969, -0.01746] + - [-0.3793, -0.04218, 0.1109, 0.0653] + - [-0.1349, -0.1102, -0.03346, 5.798e-03] + - [-0.0196, 8.561e-03, -0.02212, -0.01247] + note: |- + Reaction index: Chemkin #247; RMG #9544 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1354); +- equation: C8H12O(1732) <=> C8H12O(1354) # Reaction 248 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.067, 3.481, -0.2253, -0.03967] + - [-0.3922, 0.4593, 0.152, -0.01175] + - [-0.1574, -2.705e-03, 0.03032, 0.02548] + - [-0.0666, -0.01411, -2.669e-03, 5.539e-03] + - [-0.01812, 0.02317, 7.387e-03, -6.455e-04] + - [-0.01369, 0.01281, 7.435e-03, 2.086e-03] + note: |- + Reaction index: Chemkin #248; RMG #10830 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1354); +- equation: C8H12O(1354) <=> C8H12O(1825) # Reaction 249 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.111, 2.54, -0.1127, -0.01828] + - [-2.084, 0.9571, -0.06557, 5.961e-04] + - [-0.3068, 0.3787, 9.37e-03, -0.02566] + - [-0.2286, 0.05731, 0.06344, -7.295e-03] + - [-0.1485, -0.0133, 0.04058, 9.651e-03] + - [-0.04298, -5.18e-03, 6.356e-03, 8.371e-03] + note: |- + Reaction index: Chemkin #249; RMG #12072 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C8H12O(1825); +- equation: O2(16) + IC3H7(176) <=> IC3H7O2(180) # Reaction 250 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 7.33e+05, b: 1.33, Ea: -6.346} + - {P: 0.1 atm, A: 2.24e+11, b: -0.105, Ea: -3.698} + - {P: 1.0 atm, A: 1.54e+18, b: -2.02, Ea: -0.499} + - {P: 10.0 atm, A: 6.74e+27, b: -4.85, Ea: 3.78} + - {P: 100.0 atm, A: 1.67e+29, b: -5.15, Ea: 5.036} + note: |- + Reaction index: Chemkin #250; RMG #698 + Library reaction: CurranPentane + Flux pairs: O2(16), IC3H7O2(180); IC3H7(176), IC3H7O2(180); +- equation: IC3H7O2(180) <=> hydroperoxyl(17) + C3H6(177) # Reaction 251 + rate-constant: {A: 1.224e+09, b: 1.28, Ea: 30.0} + note: |- + Reaction index: Chemkin #251; RMG #755 + Library reaction: CurranPentane + Flux pairs: IC3H7O2(180), hydroperoxyl(17); IC3H7O2(180), C3H6(177); +- equation: C8H12O(1354) <=> C8H12O(1331) # Reaction 252 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.06, 2.419, -0.4496, -0.03549] + - [13.03, 1.715, 0.3356, -0.05625] + - [-0.3347, -0.08848, 0.11, 0.06459] + - [-0.3311, -0.1506, -0.03646, 7.569e-03] + - [-0.05324, 0.01335, -0.01134, -1.935e-03] + - [0.01201, 0.0337, 8.177e-03, -4.908e-04] + note: |- + Reaction index: Chemkin #252; RMG #12142 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C8H12O(1331); +- equation: C8H12O(1354) <=> C2H5(127) + C6H7O(1325) # Reaction 253 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.09, 0.3203, -0.3243, 0.03752] + - [10.13, 1.656, 0.09978, -0.1539] + - [-0.5895, 0.1018, 0.2084, 0.0773] + - [-0.4334, -0.2004, -0.02999, 0.01766] + - [-0.1147, -1.465e-03, -0.01975, -8.6e-03] + - [-0.01656, 0.05192, 0.01493, 5.924e-03] + note: |- + Reaction index: Chemkin #253; RMG #12143 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C2H5(127); C8H12O(1354), C6H7O(1325); +- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 254 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.88, 0.4799, -0.3615, 8.617e-03] + - [12.18, 1.637, 0.2224, -0.1076] + - [-0.2476, -0.0432, 0.1496, 0.07687] + - [-0.2968, -0.1789, -0.04827, 4.833e-03] + - [-0.06988, 0.01659, -0.01119, -3.146e-03] + - [-0.01021, 0.04125, 0.01236, 2.617e-03] + note: |- + Reaction index: Chemkin #254; RMG #12145 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_2(6); +- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 255 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.87, 0.4562, -0.3561, 0.01307] + - [11.88, 1.65, 0.2071, -0.1147] + - [-0.3009, -0.02796, 0.1587, 0.0784] + - [-0.3172, -0.184, -0.04741, 5.769e-03] + - [-0.07499, 0.01495, -0.01225, -3.658e-03] + - [-0.01095, 0.04259, 0.01265, 3.155e-03] + note: |- + Reaction index: Chemkin #255; RMG #12146 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_1(4); +- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 256 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.91, 0.2994, -0.3073, 0.04448] + - [10.21, 1.653, 0.0707, -0.1605] + - [-0.4796, 0.1446, 0.2218, 0.07456] + - [-0.3892, -0.2078, -0.02434, 0.02295] + - [-0.09664, -0.01102, -0.02423, -0.01091] + - [-6.67e-03, 0.05324, 0.01453, 5.874e-03] + note: |- + Reaction index: Chemkin #256; RMG #12147 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_3(8); +- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 257 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.27, 0.5157, -0.3674, 2.579e-03] + - [12.4, 1.617, 0.2421, -0.09753] + - [-0.2362, -0.06314, 0.1373, 0.07452] + - [-0.2862, -0.1725, -0.04956, 3.744e-03] + - [-0.06798, 0.01876, -9.927e-03, -2.705e-03] + - [-0.01086, 0.03945, 0.01204, 1.899e-03] + note: |- + Reaction index: Chemkin #257; RMG #12148 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_0(2); +- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(10) # Reaction 258 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.71, 1.088, -0.3452, -0.05035] + - [16.41, 1.015, 0.3105, -4.767e-03] + - [-0.4598, -0.06601, 0.0475, 0.04532] + - [-0.1191, -0.1287, -0.05317, -2.208e-03] + - [-0.05312, 0.02975, -3.488e-04, -6.056e-03] + - [-0.02429, 0.02935, 0.01427, 1.569e-03] + note: |- + Reaction index: Chemkin #258; RMG #12149 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(10); +- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(12) # Reaction 259 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.55, 2.0, -1.372e-05, -4.711e-06] + - [14.62, 1.801e-05, 8.644e-06, 1.557e-06] + - [-0.286, 5.34e-07, 1.592e-06, 1.401e-06] + - [-0.06727, 1.876e-07, -1.52e-07, 3.588e-07] + - [-0.01563, 1.276e-06, -8.771e-08, -1.824e-07] + - [-5.078e-03, 9.336e-07, 1.337e-07, -5.429e-08] + note: |- + Reaction index: Chemkin #259; RMG #12150 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(12); +- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(14) # Reaction 260 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.02, 1.032, -0.3795, -0.06703] + - [16.55, 1.058, 0.334, 6.126e-03] + - [-0.4102, -0.05921, 0.05288, 0.04778] + - [-0.1082, -0.1258, -0.05091, -8.125e-04] + - [-0.05171, 0.02794, -1.584e-03, -6.555e-03] + - [-0.02433, 0.0264, 0.01236, 6.438e-04] + note: |- + Reaction index: Chemkin #260; RMG #12151 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(14); +- equation: 2BF(1) <=> NC3H7(175) + C5H5O(1347) # Reaction 261 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.67, 0.7057, -0.1301, 8.701e-03] + - [33.06, 0.8077, -0.0397, -0.02512] + - [-0.4176, 0.3952, 0.03013, -0.02022] + - [-0.2121, 0.05841, 0.05443, -4.731e-03] + - [-0.03993, -0.05578, 0.02665, 7.841e-03] + - [0.02072, -0.05255, -8.908e-04, 8.996e-03] + note: |- + Reaction index: Chemkin #261; RMG #6272 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(1347); +- equation: C5H5O(1347) <=> C5H5O(1326) # Reaction 262 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.829, 0.6413, -0.1107, 0.02317] + - [6.339, 0.5586, -0.2008, 0.03335] + - [-0.4445, 0.3341, -0.05365, -0.01811] + - [-0.2528, 0.1566, 5.717e-03, -0.01076] + - [-0.1095, 0.05357, 6.364e-03, -5.45e-03] + - [-0.02722, 9.317e-03, 4.226e-03, -4.332e-03] + note: |- + Reaction index: Chemkin #262; RMG #12520 + PDep reaction: PDepNetwork #119 + Flux pairs: C5H5O(1347), C5H5O(1326); +- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + C5H5O(1347) # Reaction 263 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.739, -0.3732, -0.1474, -0.0186] + - [10.83, 0.5071, 0.1848, 0.01194] + - [-0.1256, -0.1022, -0.01099, 0.01883] + - [-0.07048, -0.05511, -0.03485, -0.01107] + - [-0.01024, 0.01397, 1.006e-03, -4.937e-03] + - [-9.63e-04, 0.01205, 7.852e-03, 2.865e-03] + note: |- + Reaction index: Chemkin #263; RMG #9066 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C5H5O(1347); NC3H7(175), NC3H7(175); +- equation: C8H12O(1334) <=> NC3H7(175) + C5H5O(1347) # Reaction 264 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.69, 0.862, -0.1548, 0.01626] + - [18.72, 0.9596, -0.01182, -0.04804] + - [-0.4653, 0.2179, 0.09901, -0.0163] + - [-0.1558, -0.06704, 0.04608, 0.01914] + - [-0.03256, -0.05761, -9.836e-03, 0.01442] + - [-0.0202, 1.146e-03, -0.01518, -1.731e-03] + note: |- + Reaction index: Chemkin #264; RMG #9364 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(1347); +- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(1347) # Reaction 265 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.788, 2.0, -3.998e-05, 8.086e-06] + - [8.693, 1.7e-04, 7.974e-06, -2.602e-05] + - [-0.0293, 6.339e-05, 5.114e-05, 1.687e-05] + - [4.756e-03, -3.616e-05, -4.871e-06, 1.002e-05] + - [9.851e-03, -3.097e-05, -2.191e-05, -9.343e-06] + - [4.916e-03, 2.459e-06, -3.393e-06, -5.576e-06] + note: |- + Reaction index: Chemkin #265; RMG #9532 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1347); +- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(1347) # Reaction 266 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.002, 1.185, -0.1816, 8.23e-03] + - [4.592, 0.8939, 0.1089, -0.05414] + - [0.2962, -8.651e-03, 0.08562, 0.0225] + - [-0.04068, -0.1228, -0.0246, 0.01891] + - [5.884e-03, -0.02008, -0.0281, -7.881e-03] + - [0.02041, 0.02423, 2.069e-03, -7.446e-03] + note: |- + Reaction index: Chemkin #266; RMG #10823 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1347); +- equation: C8H12O(1825) <=> NC3H7(175) + C5H5O(1347) # Reaction 267 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.35, 0.6597, -0.3775, -0.02112] + - [18.91, 1.368, 0.2478, -0.05931] + - [-0.09599, 1.51e-03, 0.1135, 0.04143] + - [-0.2121, -0.124, -0.01753, 0.02308] + - [-0.1384, 1.298e-03, -0.01718, -3.305e-03] + - [-0.07133, 0.03303, 5.866e-03, -4.454e-03] + note: |- + Reaction index: Chemkin #267; RMG #11482 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(1347); +- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(1347) # Reaction 268 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.49, 0.949, -0.2782, 4.14e-03] + - [13.32, 1.108, 0.1668, -0.08782] + - [-0.119, 0.01061, 0.1287, 0.06616] + - [-0.2027, -0.1416, -0.04016, 0.01033] + - [-0.03886, -6.99e-05, -0.01965, -8.699e-03] + - [7.902e-03, 0.03554, 0.01131, -1.204e-03] + note: |- + Reaction index: Chemkin #268; RMG #12162 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1347); +- equation: O2(16) + R1_44(40) (+M) <=> CH3O2(122) (+M) # Reaction 269 + type: falloff + low-P-rate-constant: {A: 6.85e+24, b: -3.0, Ea: 0.0} + high-P-rate-constant: {A: 7.812e+09, b: 0.9, Ea: 0.0} + Troe: {A: 0.6, T3: 1000.0, T1: 70.0, T2: 1700.0} + note: |- + Reaction index: Chemkin #269; RMG #265 + Library reaction: CurranPentane + Flux pairs: O2(16), CH3O2(122); R1_44(40), CH3O2(122); +- equation: O2(16) + PB8(20) <=> hydroperoxyl(17) + C8H12O(1531) # Reaction 270 + rate-constant: {A: 1.2044e+12, b: 0.0, Ea: 67.283} + note: |- + Reaction index: Chemkin #270; RMG #7327 + Template reaction: Disproportionation + Flux pairs: PB8(20), C8H12O(1531); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + Ea raised from 278.9 to 281.5 kJ/mol to match endothermicity of reaction. +- equation: PB8(20) <=> H_rad(19) + C8H12O(1531) # Reaction 271 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.33, 1.996, -2.718e-03, -1.499e-03] + - [38.41, -4.817e-03, -3.308e-03, -1.811e-03] + - [0.2305, -1.11e-03, -7.529e-04, -4.021e-04] + - [-0.1088, 1.582e-03, 1.092e-03, 6.037e-04] + - [-0.181, 2.654e-03, 1.82e-03, 9.926e-04] + - [-0.1093, 2.181e-03, 1.488e-03, 8.029e-04] + note: |- + Reaction index: Chemkin #271; RMG #7686 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1531); +- equation: PB9(21) <=> H_rad(19) + C8H12O(1531) # Reaction 272 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.91, 1.979, -0.01306, -6.11e-03] + - [35.57, 0.01201, 7.008e-03, 2.649e-03] + - [0.541, 8.416e-04, 4.942e-04, 1.668e-04] + - [-0.061, 1.441e-03, 1.179e-03, 8.308e-04] + - [-0.1698, 1.851e-03, 1.347e-03, 8.174e-04] + - [-0.08557, 1.587e-03, 1.071e-03, 5.698e-04] + note: |- + Reaction index: Chemkin #272; RMG #8927 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1531); +- equation: 2BF(1) <=> C8H12O(1531) # Reaction 273 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.59, 0.9266, -0.2489, 0.06621] + - [31.82, 1.727, -0.3443, -0.174] + - [-0.4462, 0.8187, 0.2373, -1.552e-03] + - [-0.5197, -0.01879, 0.1048, 0.0486] + - [-0.1755, -0.1198, -0.01487, -0.01018] + - [2.495e-03, -0.01402, -2.416e-03, -4.822e-03] + note: |- + Reaction index: Chemkin #273; RMG #10947 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), C8H12O(1531); +- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1531) # Reaction 274 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.94, 0.2095, -0.2889, 0.04167] + - [9.781, 1.664, 0.03376, -0.1521] + - [-0.2612, 0.2153, 0.2084, 0.0634] + - [-0.38, -0.1968, -5.726e-03, 0.01628] + - [-0.1102, -0.0368, -0.017, -5.572e-03] + - [-6.561e-03, 0.04006, 7.164e-03, 9.413e-03] + note: |- + Reaction index: Chemkin #274; RMG #10976 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), C8H12O(1531); C5H5O(1326), C8H12O(1531); +- equation: C8H12O(1334) <=> C8H12O(1531) # Reaction 275 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.47, 2.245, -0.3412, -0.02948] + - [16.96, 1.413, 0.09267, -0.03619] + - [-0.4692, 0.2647, 0.09747, 2.664e-04] + - [-0.2257, -0.05972, 0.05557, 0.01006] + - [-0.07254, -0.0374, 0.01381, 0.01435] + - [-0.04414, 0.01217, -5.388e-03, 6.299e-03] + note: |- + Reaction index: Chemkin #275; RMG #11005 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), C8H12O(1531); +- equation: C8H12O(1300) <=> C8H12O(1531) # Reaction 276 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.88, 2.825, -0.07472, 0.05925] + - [7.356, 0.8387, -0.2254, -0.1481] + - [-0.1085, 0.4285, 0.2272, 0.01483] + - [-0.3105, -0.1195, 0.06699, 0.0573] + - [-0.1202, -0.09716, -0.04407, -4.532e-03] + - [-1.946e-03, 0.02088, -0.014, -7.731e-03] + note: |- + Reaction index: Chemkin #276; RMG #11034 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1531); +- equation: C8H12O(1732) <=> C8H12O(1531) # Reaction 277 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.092, 3.514, -0.2143, -0.04017] + - [0.7802, 0.457, 0.158, -6.381e-03] + - [0.1968, -0.01996, 0.02267, 0.02539] + - [-8.824e-04, -0.02, -7.555e-03, 3.052e-03] + - [-0.02075, 0.02149, 6.62e-03, -1.221e-03] + - [-0.02126, 0.01087, 6.861e-03, 2.238e-03] + note: |- + Reaction index: Chemkin #277; RMG #11063 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1531); +- equation: C8H12O(1825) <=> C8H12O(1531) # Reaction 278 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.833, 2.535, -0.216, -0.03018] + - [9.222, 0.9741, -0.01525, -4.546e-03] + - [-0.506, 0.3105, 0.0776, -0.02142] + - [-0.2181, 0.04428, 0.06489, 2.391e-03] + - [-0.1248, -2.892e-03, 0.01735, 9.238e-03] + - [-0.0741, 1.265e-03, 2.641e-03, 4.774e-03] + note: |- + Reaction index: Chemkin #278; RMG #11334 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), C8H12O(1531); +- equation: C8H12O(1354) <=> C8H12O(1531) # Reaction 279 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.295, 4.0, -6.358e-06, -3.668e-06] + - [3.702, 1.891e-05, -2.745e-06, 3.512e-06] + - [-0.1248, 7.75e-06, 2.083e-06, -3.294e-06] + - [-0.02126, 1.626e-06, 3.468e-06, 2.698e-07] + - [-0.01073, -4.767e-08, 6.862e-07, 1.222e-06] + - [-6.26e-03, 2.209e-07, -2.836e-07, 3.647e-07] + note: |- + Reaction index: Chemkin #279; RMG #12071 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C8H12O(1531); +- equation: H_rad(19) + 2BF(1) <=> H_rad(19) + C8H12O(1531) # Reaction 280 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.17, -2.676e-03, -1.842e-03, -1.014e-03] + - [28.97, -2.835e-03, -1.946e-03, -1.064e-03] + - [0.3066, -4.153e-04, -2.736e-04, -1.377e-04] + - [3.363e-03, 1.111e-03, 7.753e-04, 4.373e-04] + - [-0.03243, 1.603e-03, 1.107e-03, 6.134e-04] + - [-0.01268, 1.168e-03, 8.027e-04, 4.4e-04] + note: |- + Reaction index: Chemkin #280; RMG #12319 + PDep reaction: PDepNetwork #114 + Flux pairs: 2BF(1), C8H12O(1531); H_rad(19), H_rad(19); +- equation: C8H13O(1572) <=> PB9(21) # Reaction 281 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.097, 1.746, -0.2526, -0.03307] + - [-0.9454, 0.9551, 0.08865, -3.734e-03] + - [-0.7481, 0.3767, 7.995e-03, 0.02411] + - [-0.4398, 0.2233, -0.01165, -1.34e-03] + - [-0.257, 0.1209, 4.771e-03, -7.815e-03] + - [-0.1406, 0.05092, 0.01272, -3.945e-03] + note: |- + Reaction index: Chemkin #281; RMG #13069 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), PB9(21); +- equation: C8H13O(1572) <=> PB8(20) # Reaction 282 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.713, 0.6823, -0.322, -0.02839] + - [4.208, 1.569, 0.01559, 0.01348] + - [-0.6922, 0.5783, 7.743e-03, -0.01089] + - [-0.3883, 0.2403, 0.02305, -9.95e-03] + - [-0.2161, 0.1201, 0.02619, 6.77e-05] + - [-0.1378, 0.04339, 0.01519, 2.343e-03] + note: |- + Reaction index: Chemkin #282; RMG #13117 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), PB8(20); +- equation: H_rad(19) + 2BF(1) <=> C8H13O(1572) # Reaction 283 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.288, 0.1599, -0.219, -0.04103] + - [1.997, 1.096, 0.07413, 0.02623] + - [-0.6553, 0.4594, -7.211e-04, -4.399e-03] + - [-0.3773, 0.1935, 0.02452, -0.01599] + - [-0.1526, 0.05632, 0.03953, -1.944e-03] + - [-0.06749, -0.01699, 0.02336, 6.711e-03] + note: |- + Reaction index: Chemkin #283; RMG #12356 + PDep reaction: PDepNetwork #114 + Flux pairs: H_rad(19), C8H13O(1572); 2BF(1), C8H13O(1572); +- equation: C8H13O(1572) <=> H_rad(19) + C8H12O(1531) # Reaction 284 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.18, 1.887, -0.07296, -0.0352] + - [30.02, 0.09362, 0.05872, 0.02657] + - [0.05152, 0.01229, 8.648e-03, 4.889e-03] + - [-0.1105, -7.201e-04, 2.554e-05, 5.368e-04] + - [-0.08407, -7.611e-04, -3.406e-04, 5.46e-06] + - [-0.03773, 7.667e-04, 4.883e-04, 2.332e-04] + note: |- + Reaction index: Chemkin #284; RMG #13119 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1531); +- equation: C8H11O(1442) <=> 2BF_radical_2(6) # Reaction 285 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.575, 2.165, -0.05593, -3.524e-03] + - [0.4523, 0.3552, 0.0307, 0.01503] + - [-0.392, 0.1074, -0.02094, 0.01505] + - [-0.1638, 0.07122, -0.04152, 0.0146] + - [-0.09768, 0.07216, -0.04297, 3.279e-03] + - [-0.04985, 0.06615, -0.02682, -6.93e-03] + note: |- + Reaction index: Chemkin #285; RMG #13842 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), 2BF_radical_2(6); +- equation: C8H11O(1442) <=> 2BF_radical_0(2) # Reaction 286 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.317, 0.94, -0.3599, 0.04117] + - [10.9, 1.119, 0.0345, -0.02627] + - [-0.1308, 0.4731, -0.06943, -0.03365] + - [-0.3171, 0.2549, -0.02644, -0.01229] + - [-0.2212, 0.1211, 0.01694, -5.154e-03] + - [-0.09448, 0.03975, 0.02031, -5.926e-03] + note: |- + Reaction index: Chemkin #286; RMG #13913 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), 2BF_radical_0(2); +- equation: C8H11O(1442) <=> 2BF_radical_1(4) # Reaction 287 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.794, 1.82, -0.1898, 1.754e-03] + - [11.79, 0.8007, 4.693e-03, -0.01638] + - [-0.3104, 0.266, -0.04019, 0.02766] + - [-0.3371, 0.1952, -0.02748, 3.9e-03] + - [-0.2629, 0.1358, 6.0e-04, -0.01113] + - [-0.1239, 0.05195, 6.996e-03, -0.01046] + note: |- + Reaction index: Chemkin #287; RMG #13914 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), 2BF_radical_1(4); +- equation: C8H11O(1442) <=> 2BF_radical_3(8) # Reaction 288 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.08729, 0.6211, 0.01365, -1.45e-03] + - [7.988, 0.5185, -0.1749, 0.02279] + - [-0.1627, 0.4003, -0.1233, -7.267e-04] + - [-0.228, 0.2727, -0.05051, -0.01042] + - [-0.1762, 0.1567, -0.01019, -0.01654] + - [-0.09152, 0.07188, 5.163e-03, -0.01187] + note: |- + Reaction index: Chemkin #288; RMG #13915 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), 2BF_radical_3(8); +- equation: C8H11O(10) <=> C8H11O(1442) # Reaction 289 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.106, 1.927, -0.1735, -0.01829] + - [4.053, 0.6233, -1.598e-03, 0.02351] + - [-0.139, 0.3178, -0.05087, 0.01676] + - [-0.2356, 0.162, -0.04376, 1.172e-03] + - [-0.151, 0.0835, -0.02333, -0.01438] + - [-0.07253, 0.04867, -7.976e-04, -0.01683] + note: |- + Reaction index: Chemkin #289; RMG #8534 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(1442); +- equation: C8H11O(12) <=> C8H11O(1442) # Reaction 290 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.401, 0.8654, -0.2344, -0.03715] + - [5.176, 1.529, -0.1057, 8.044e-03] + - [0.05225, 0.3706, 7.236e-03, 9.571e-03] + - [-0.1776, 0.1107, -0.0117, 6.414e-03] + - [-0.2295, 0.1016, -0.01168, -0.01119] + - [-0.1365, 0.07005, 4.562e-03, -0.01205] + note: |- + Reaction index: Chemkin #290; RMG #8675 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C8H11O(1442); +- equation: C8H11O(14) <=> C8H11O(1442) # Reaction 291 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1495, 0.6909, 0.02369, 0.01992] + - [4.317, 0.6824, -0.1719, 0.01244] + - [-0.068, 0.4959, -0.09727, -7.267e-03] + - [-0.3074, 0.3206, -0.02782, -0.01213] + - [-0.2596, 0.1835, 3.494e-03, -0.01302] + - [-0.1383, 0.08013, 0.01065, -7.937e-03] + note: |- + Reaction index: Chemkin #291; RMG #8813 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(1442); +- equation: PB10(22) <=> H_rad(19) + C8H12O(1300) # Reaction 292 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.11, 1.502, -0.2374, -0.05562] + - [26.09, 0.3926, 0.1524, 6.029e-03] + - [-1.578, 0.08409, 0.06162, 0.02953] + - [-0.7168, 0.0162, 0.01673, 0.01309] + - [-0.25, -7.614e-03, -2.618e-03, 1.088e-03] + - [-0.05708, -0.01187, -7.132e-03, -2.787e-03] + note: |- + Reaction index: Chemkin #292; RMG #13470 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1300); +- equation: 2BF_radical_2(6) <=> C8H11O(1433) # Reaction 293 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.328, 1.277, -0.2404, -9.597e-03] + - [1.309, 0.9203, 3.194e-03, -0.03365] + - [-0.4006, 0.282, 0.01952, 0.01385] + - [-0.2241, 0.1542, -0.01558, 0.01218] + - [-0.1149, 0.08757, -0.02279, 3.728e-03] + - [-0.04628, 0.04465, -0.01841, -2.136e-03] + note: |- + Reaction index: Chemkin #293; RMG #7529 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), C8H11O(1433); +- equation: C8H11O(1433) <=> 2BF_radical_3(8) # Reaction 294 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8326, 0.1323, -0.237, -0.05211] + - [7.069, 0.827, -0.08391, 0.02674] + - [-0.2153, 0.562, -0.06916, 5.712e-03] + - [-0.1732, 0.3485, -0.01786, -5.671e-03] + - [-0.1177, 0.1528, -7.503e-04, -0.01025] + - [-0.07204, 0.04806, 3.268e-03, -7.937e-03] + note: |- + Reaction index: Chemkin #294; RMG #13875 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), 2BF_radical_3(8); +- equation: 2BF_radical_0(2) <=> C8H11O(1433) # Reaction 295 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.343, 0.2454, -0.4602, -0.02547] + - [9.617, 1.358, 0.01398, 9.193e-03] + - [-0.3154, 0.5987, -0.05899, -0.02679] + - [-0.3072, 0.3283, -1.28e-03, -0.01184] + - [-0.1866, 0.138, 0.02261, -7.875e-03] + - [-0.08861, 0.03262, 0.01798, -7.5e-03] + note: |- + Reaction index: Chemkin #295; RMG #7959 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C8H11O(1433); +- equation: C8H11O(1433) <=> 2BF_radical_1(4) # Reaction 296 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.8, 1.451, -0.3989, -0.0639] + - [10.65, 0.9443, 0.06294, -3.439e-03] + - [-0.4014, 0.3662, -8.744e-04, 0.03267] + - [-0.2764, 0.2537, -2.191e-03, 5.24e-03] + - [-0.1952, 0.1333, 5.287e-03, -9.358e-03] + - [-0.1001, 0.03247, 4.81e-03, -8.875e-03] + note: |- + Reaction index: Chemkin #296; RMG #14108 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), 2BF_radical_1(4); +- equation: C8H11O(10) <=> C8H11O(1433) # Reaction 297 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.84, 1.507, -0.3996, -0.0812] + - [2.92, 0.7981, 0.06368, 0.03226] + - [-0.4933, 0.4263, -0.0105, 0.0194] + - [-0.2522, 0.2262, -0.01647, 1.671e-03] + - [-0.1048, 0.08427, -0.01528, -0.0115] + - [-0.05609, 0.02962, -6.859e-04, -0.01372] + note: |- + Reaction index: Chemkin #297; RMG #8524 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(1433); +- equation: C8H11O(12) <=> C8H11O(1433) # Reaction 298 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.614, 0.5208, -0.4462, -0.1] + - [3.992, 1.677, -0.04019, 0.01889] + - [-0.318, 0.4452, 0.04565, 0.01429] + - [-0.1963, 0.1649, 0.01201, 8.103e-03] + - [-0.1838, 0.104, -6.949e-03, -8.844e-03] + - [-0.1202, 0.05265, 2.88e-03, -0.01007] + note: |- + Reaction index: Chemkin #298; RMG #8665 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C8H11O(1433); +- equation: C8H11O(14) <=> C8H11O(1433) # Reaction 299 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.792, 0.2758, -0.2105, -0.04333] + - [3.175, 0.8957, -0.1062, 0.02046] + - [-0.4455, 0.6279, -0.05115, -2.941e-03] + - [-0.3412, 0.3855, 1.663e-04, -9.074e-03] + - [-0.2206, 0.1793, 7.941e-03, -8.824e-03] + - [-0.1218, 0.05705, 5.834e-03, -5.221e-03] + note: |- + Reaction index: Chemkin #299; RMG #8803 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(1433); +- equation: C8H11O(1442) <=> C8H11O(1433) # Reaction 300 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.596, 1.977, -0.02174, 1.564e-03] + - [1.09, 0.2598, -0.1102, 5.545e-03] + - [-0.3655, 0.2155, -0.05506, -0.01101] + - [-0.216, 0.1452, -0.02771, -1.98e-03] + - [-0.1264, 0.09908, -0.01859, 7.689e-04] + - [-0.05631, 0.06347, -0.01002, -7.1e-04] + note: |- + Reaction index: Chemkin #300; RMG #13843 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), C8H11O(1433); +- equation: C8H11O(1442) <=> H_rad(19) + C8H10O(1422) # Reaction 301 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.496, 0.137, 0.1899, -4.006e-03] + - [13.02, 0.6381, -0.3158, 0.04812] + - [-1.845e-03, 0.2973, -0.1213, -3.181e-03] + - [-0.2384, 0.2731, -0.04493, -0.03557] + - [-0.154, 0.1004, 0.02365, -0.0265] + - [-0.05946, 0.01559, 0.03319, -0.01174] + note: |- + Reaction index: Chemkin #301; RMG #13919 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1422); +- equation: C8H11O(1442) <=> C2H4(103) + C6H7O(1325) # Reaction 302 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.751, -0.609, -0.3352, 0.03071] + - [14.37, 1.121, -0.02128, -0.03766] + - [0.5153, 0.5068, -0.03728, -0.0362] + - [-0.1334, 0.2766, 0.01837, -0.02066] + - [-0.1915, 0.09133, 0.03866, -8.736e-03] + - [-0.1052, 8.228e-04, 0.03016, -1.181e-03] + note: |- + Reaction index: Chemkin #302; RMG #13920 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), C2H4(103); C8H11O(1442), C6H7O(1325); +- equation: C8H11O(1442) <=> C3H6(177) + C5H5O(1326) # Reaction 303 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.75, -0.0482, -0.1843, 6.806e-05] + - [12.9, 0.9158, 1.967e-03, -0.01264] + - [-0.06298, 0.2894, -0.05467, 0.02012] + - [-0.1822, 0.1887, -0.02737, -8.095e-03] + - [-0.1422, 0.1193, 0.01367, -0.01748] + - [-0.0737, 0.0349, 0.02015, -0.01146] + note: |- + Reaction index: Chemkin #303; RMG #13921 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), C3H6(177); C8H11O(1442), C5H5O(1326); +- equation: C8H11O(1433) <=> H_rad(19) + C8H10O(1422) # Reaction 304 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.45, -0.2011, -0.0213, -0.07094] + - [11.92, 0.7613, -0.2526, 0.0616] + - [-0.1062, 0.4065, -0.07399, 1.344e-03] + - [-0.1844, 0.3268, -0.01214, -0.03039] + - [-0.0887, 0.09302, 0.03192, -0.02281] + - [-0.03599, -5.175e-03, 0.02903, -8.842e-03] + note: |- + Reaction index: Chemkin #304; RMG #14112 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1422); +- equation: C8H11O(1433) <=> C2H4(103) + C6H7O(1325) # Reaction 305 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.665, -0.9272, -0.5239, -0.03397] + - [13.28, 1.265, 0.04196, -0.02586] + - [0.3783, 0.5779, 3.238e-03, -0.02611] + - [-0.09868, 0.3196, 0.04538, -0.01498] + - [-0.129, 0.08445, 0.04149, -5.875e-03] + - [-0.07991, -0.01777, 0.02442, -2.236e-04] + note: |- + Reaction index: Chemkin #305; RMG #14113 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), C2H4(103); C8H11O(1433), C6H7O(1325); +- equation: C8H11O(1433) <=> C3H6(177) + C5H5O(1326) # Reaction 306 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.704, -0.3947, -0.3827, -0.06491] + - [11.79, 1.06, 0.06477, 1.538e-03] + - [-0.1682, 0.3746, -0.01659, 0.0258] + - [-0.1342, 0.2382, -1.677e-03, -5.771e-03] + - [-0.07826, 0.1142, 0.01878, -0.01494] + - [-0.04965, 0.01563, 0.01722, -9.549e-03] + note: |- + Reaction index: Chemkin #306; RMG #14114 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), C3H6(177); C8H11O(1433), C5H5O(1326); +- equation: C8H12O(1339) <=> 2BF(1) # Reaction 307 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.98, 0.6156, -0.05538, 5.218e-03] + - [16.59, 0.9896, -0.06248, 2.616e-03] + - [-1.157, 0.4904, 0.01261, -3.933e-03] + - [-0.6164, 0.09926, 0.03307, 1.04e-03] + - [-0.2181, -0.04895, 9.095e-03, 6.063e-03] + - [-0.03344, -0.04332, -0.01143, 3.937e-03] + note: |- + Reaction index: Chemkin #307; RMG #14819 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), 2BF(1); +- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1339) # Reaction 308 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1562, -0.9981, -0.102, 0.01277] + - [4.331, 1.394, -0.08107, 4.42e-03] + - [-0.3866, 0.4041, 0.03463, -8.754e-04] + - [-0.4394, -0.04881, 6.435e-03, 6.904e-03] + - [-0.1554, -0.03908, -0.03235, -7.777e-04] + - [-0.03528, 0.04382, -0.01911, -8.436e-03] + note: |- + Reaction index: Chemkin #308; RMG #9058 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), C8H12O(1339); C5H5O(1326), C8H12O(1339); +- equation: C8H12O(1334) <=> C8H12O(1339) # Reaction 309 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.229, 0.6157, -0.1373, -0.01218] + - [11.95, 1.045, -0.2061, -0.01907] + - [0.2179, 0.6159, -0.06132, -4.763e-03] + - [-0.0336, 0.2043, 0.04733, 9.782e-03] + - [-0.1278, -0.01432, 0.06573, 0.01305] + - [-0.1316, -0.04397, 0.02624, 4.01e-03] + note: |- + Reaction index: Chemkin #309; RMG #9356 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), C8H12O(1339); +- equation: C8H12O(1300) <=> C8H12O(1339) # Reaction 310 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.483, 2.156, -0.04561, 8.395e-03] + - [0.1717, 0.284, -0.07778, 0.01209] + - [-0.222, 0.2174, -0.04741, 2.388e-03] + - [-0.149, 0.1437, -0.01799, -5.051e-03] + - [-0.1005, 0.08603, -5.693e-04, -6.826e-03] + - [-0.06628, 0.04934, 5.073e-03, -4.595e-03] + note: |- + Reaction index: Chemkin #310; RMG #9525 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1339); +- equation: C8H12O(1732) <=> C8H12O(1339) # Reaction 311 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.524, 1.777, -0.3014, -0.02509] + - [-0.03518, 0.9287, 0.04206, 1.783e-03] + - [-0.2328, 0.2786, -7.356e-03, 0.01439] + - [-0.1958, 0.1254, 7.326e-03, -0.01244] + - [-0.1255, 0.09127, 0.02574, -0.01026] + - [-0.08698, 0.053, 0.01618, 1.071e-03] + note: |- + Reaction index: Chemkin #311; RMG #10815 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1339); +- equation: C8H12O(1825) <=> C8H12O(1339) # Reaction 312 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.756, 0.3736, -0.2192, -0.04351] + - [7.059, 1.093, -0.04281, 0.02622] + - [-0.5399, 0.5089, -9.719e-03, -6.546e-03] + - [-0.3069, 0.183, 0.03263, -6.109e-03] + - [-0.1627, 0.04397, 0.01847, 2.473e-03] + - [-0.08834, 0.01986, 4.063e-03, 4.652e-03] + note: |- + Reaction index: Chemkin #312; RMG #11475 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), C8H12O(1339); +- equation: C8H12O(1354) <=> C8H12O(1339) # Reaction 313 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.149, 2.13, -0.03867, 7.323e-03] + - [1.234, 0.2408, -0.06796, 0.01143] + - [-0.2005, 0.1913, -0.04557, 4.204e-03] + - [-0.1295, 0.133, -0.0218, -2.241e-03] + - [-0.08916, 0.08351, -5.312e-03, -4.973e-03] + - [-0.06001, 0.04925, 2.209e-03, -4.322e-03] + note: |- + Reaction index: Chemkin #313; RMG #12073 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C8H12O(1339); +- equation: PC4H9(264) <=> C2H4(103) + C2H5(127) # Reaction 314 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 3.54e+41, b: -9.46, Ea: 34.528} + - {P: 1.0 atm, A: 1.34e+43, b: -9.52, Ea: 37.667} + - {P: 10.0 atm, A: 5.12e+39, b: -8.15, Ea: 38.474} + - {P: 100.0 atm, A: 2.32e+30, b: -5.12, Ea: 35.92} + note: |- + Reaction index: Chemkin #314; RMG #1113 + Library reaction: CurranPentane + Flux pairs: PC4H9(264), C2H4(103); PC4H9(264), C2H5(127); +- equation: H_rad(19) + PC4H9(264) <=> C2H5(127) + C2H5(127) # Reaction 315 + rate-constant: {A: 3.7e+24, b: -2.92, Ea: 12.505} + note: |- + Reaction index: Chemkin #315; RMG #4345 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(264), C2H5(127); H_rad(19), C2H5(127); +- equation: C8H12O(1339) <=> C8H12O(1331) # Reaction 316 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.68, 1.602, -0.344, -0.02329] + - [26.15, 1.334, 0.1715, 0.02726] + - [-0.3947, 0.1914, -0.01657, 0.01739] + - [-0.2716, 0.06137, -0.02165, -0.02182] + - [-0.1164, 0.07113, 8.892e-03, -0.01704] + - [-0.05954, 0.05807, 0.01308, -1.436e-03] + note: |- + Reaction index: Chemkin #316; RMG #14822 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), C8H12O(1331); +- equation: C8H12O(1339) <=> C8H12O(1531) # Reaction 317 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.28, 2.187, -0.05213, 9.46e-03] + - [19.58, 0.336, -0.08595, 0.01251] + - [0.08044, 0.2469, -0.04655, 1.336e-04] + - [-0.0947, 0.1542, -0.01168, -8.025e-03] + - [-0.1078, 0.0874, 5.419e-03, -8.403e-03] + - [-0.0748, 0.04889, 7.943e-03, -4.426e-03] + note: |- + Reaction index: Chemkin #317; RMG #14824 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), C8H12O(1531); +- equation: C8H12O(1339) <=> NC3H7(175) + C5H5O(1347) # Reaction 318 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.44, 0.3795, -0.09669, 0.01648] + - [26.47, 0.5993, -0.1151, 4.692e-03] + - [-0.1532, 0.3335, -9.725e-03, -0.02081] + - [-0.1662, 0.1445, 0.03627, -0.01948] + - [-0.1284, 0.06461, 0.02853, -5.493e-03] + - [-0.08849, 0.03874, 9.321e-03, 2.943e-03] + note: |- + Reaction index: Chemkin #318; RMG #14825 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(1347); +- equation: C8H12O(1339) <=> C2H5(127) + C6H7O(1325) # Reaction 319 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.31, -0.7326, -0.161, 0.02279] + - [21.95, 1.422, -0.0387, -9.832e-03] + - [-0.4259, 0.2463, 0.0474, 5.992e-03] + - [-0.3655, -0.04148, -0.02534, 4.466e-03] + - [-0.1497, 0.03451, -0.0295, -0.01331] + - [-0.06141, 0.07299, 2.511e-03, -0.01052] + note: |- + Reaction index: Chemkin #319; RMG #14826 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), C2H5(127); C8H12O(1339), C6H7O(1325); +- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 320 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.12, -0.3495, -0.2323, 0.02112] + - [24.84, 1.282, 0.05238, -0.01527] + - [-0.1939, 0.1902, 5.744e-03, 0.01712] + - [-0.2409, 0.03742, -0.03265, -0.0164] + - [-0.1311, 0.07875, 4.44e-03, -0.01992] + - [-0.07672, 0.0683, 0.01889, -1.875e-03] + note: |- + Reaction index: Chemkin #320; RMG #14828 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_2(6); +- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 321 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.99, -0.4016, -0.2247, 0.02328] + - [24.42, 1.317, 0.0411, -0.01777] + - [-0.2336, 0.1926, 0.01349, 0.0168] + - [-0.2584, 0.02807, -0.03449, -0.01314] + - [-0.1336, 0.07666, 7.519e-05, -0.02026] + - [-0.0755, 0.07027, 0.01837, -3.254e-03] + note: |- + Reaction index: Chemkin #321; RMG #14829 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_1(4); +- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 322 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.77, -0.8191, -0.1344, 0.01769] + - [21.59, 1.474, -0.06647, -2.649e-03] + - [-0.2585, 0.3151, 0.04646, 6.739e-04] + - [-0.3373, -0.04965, -0.01263, 5.269e-03] + - [-0.129, 0.01783, -0.03231, -9.531e-03] + - [-0.04932, 0.07387, -2.7e-03, -0.0111] + note: |- + Reaction index: Chemkin #322; RMG #14830 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_3(8); +- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 323 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.66, -0.2812, -0.2394, 0.01743] + - [25.18, 1.243, 0.0629, -0.01046] + - [-0.1938, 0.1893, -3.611e-03, 0.01603] + - [-0.2355, 0.04911, -0.02875, -0.02054] + - [-0.1334, 0.08113, 0.01029, -0.01897] + - [-0.0804, 0.06549, 0.01938, -4.793e-05] + note: |- + Reaction index: Chemkin #323; RMG #14831 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_0(2); +- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(10) # Reaction 324 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.41, 0.3945, -0.166, 3.514e-03] + - [30.29, 0.738, -0.06322, 0.01656] + - [-0.5079, 0.3192, 0.02324, -0.02604] + - [-0.1394, 0.07382, 0.02746, -0.02541] + - [-0.1614, 0.06437, 0.0322, 1.929e-03] + - [-0.1095, 0.04273, 8.344e-03, 6.096e-03] + note: |- + Reaction index: Chemkin #324; RMG #14832 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(10); +- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(12) # Reaction 325 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.17, 0.4745, -0.1228, 0.02215] + - [29.63, 0.6739, -0.1079, -6.464e-03] + - [-0.3512, 0.322, 0.01904, -0.0289] + - [-0.2086, 0.1168, 0.05098, -0.01615] + - [-0.1435, 0.05118, 0.02773, 4.708e-04] + - [-0.09516, 0.0351, 5.529e-03, 4.769e-03] + note: |- + Reaction index: Chemkin #325; RMG #14833 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(12); +- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(14) # Reaction 326 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.72, 0.33, -0.2062, -0.01688] + - [30.42, 0.7803, -0.03534, 0.03009] + - [-0.4539, 0.3314, 0.03073, -0.02162] + - [-0.1281, 0.07726, 0.02937, -0.02408] + - [-0.1608, 0.06087, 0.02972, 5.583e-04] + - [-0.1099, 0.03894, 5.885e-03, 4.829e-03] + note: |- + Reaction index: Chemkin #326; RMG #14834 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(14); +- equation: C5H5O(2020) <=> C5H5O(1326) # Reaction 327 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.493, 0.2931, -0.2665, -0.02668] + - [5.147, 1.061, -0.0833, 0.02574] + - [-0.3346, 0.433, -0.07137, -0.01438] + - [-0.101, 0.1677, -9.183e-04, -0.01622] + - [-0.04361, 0.04599, 0.01776, -4.152e-03] + - [-0.03894, 4.848e-03, 0.01076, 1.499e-03] + note: |- + Reaction index: Chemkin #327; RMG #15166 + PDep reaction: PDepNetwork #127 + Flux pairs: C5H5O(2020), C5H5O(1326); +- equation: C5H5O(2020) <=> C5H5O(1347) # Reaction 328 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.325, 1.323, -0.1968, -5.894e-03] + - [2.876, 0.8817, 0.0438, -0.0281] + - [-0.5634, 0.2535, 0.01298, 4.923e-03] + - [-0.2257, 0.1093, -0.01085, 1.735e-03] + - [-0.1142, 0.06334, -6.685e-03, -8.707e-04] + - [-0.06097, 0.03284, -8.746e-04, -1.098e-03] + note: |- + Reaction index: Chemkin #328; RMG #15151 + PDep reaction: PDepNetwork #127 + Flux pairs: C5H5O(2020), C5H5O(1347); +- equation: 2BF(1) <=> NC3H7(175) + C5H5O(2020) # Reaction 329 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.78, -1.395, -0.2463, 0.02017] + - [35.41, 1.233, -0.2996, -0.03977] + - [-0.06694, 0.7737, 0.08047, -0.05674] + - [-0.4916, 0.09349, 0.1406, 0.03554] + - [-0.18, -0.1176, -6.197e-03, 0.03161] + - [0.03231, -0.02996, -0.04742, -0.01863] + note: |- + Reaction index: Chemkin #329; RMG #13565 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2020); +- equation: O2(16) + C6H7O(1786) <=> C6H7O3(1959) # Reaction 330 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.98, 0.6375, -0.1371, 2.47e-03] + - [-0.8337, 0.8459, -0.09871, -0.03488] + - [-0.3915, 0.315, 0.04597, -0.03179] + - [-0.1578, 0.07335, 0.05324, -3.995e-03] + - [-0.05508, -2.231e-03, 0.02702, 7.513e-03] + - [-8.869e-03, -0.02344, 9.424e-03, 7.721e-03] + note: |- + Reaction index: Chemkin #330; RMG #14431 + PDep reaction: PDepNetwork #103 + Flux pairs: O2(16), C6H7O3(1959); C6H7O(1786), C6H7O3(1959); +- equation: C3H6(177) + C5H5O(1326) <=> C2H4(103) + C6H7O(1325) # Reaction 331 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.793, -1.319, -0.4636, -0.03128] + - [13.18, 0.9198, 0.2449, -0.04035] + - [0.7008, 0.1561, 0.07216, 0.01346] + - [0.1158, 0.111, 0.03188, -3.111e-03] + - [-0.01382, 0.03238, 0.02828, 9.155e-03] + - [-0.03791, -0.02244, 7.219e-03, 0.01104] + note: |- + Reaction index: Chemkin #331; RMG #15453 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C6H7O(1325); C3H6(177), C2H4(103); +- equation: C3H6(177) + C5H5O(1326) <=> H_rad(19) + C8H10O(1422) # Reaction 332 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.43, -1.664, -9.14e-03, -0.02972] + - [14.42, 0.8765, -0.1227, 0.06114] + - [0.6933, 0.3443, -0.1108, -0.02177] + - [0.1039, 0.1615, 0.02141, -0.04471] + - [-2.494e-03, 0.04619, 0.05985, -0.01477] + - [-0.02606, -9.189e-03, 0.02779, 4.973e-03] + note: |- + Reaction index: Chemkin #332; RMG #15454 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C8H10O(1422); C3H6(177), H_rad(19); +- equation: C8H13O(1583) <=> PB10(22) # Reaction 333 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.733, 1.419, -0.3414, 0.01742] + - [-0.7174, 1.256, -0.05066, -0.06493] + - [-0.6796, 0.5386, 0.05012, -0.01488] + - [-0.4042, 0.2395, 0.04232, -1.33e-03] + - [-0.2046, 0.07503, 0.03478, -1.691e-03] + - [-0.08326, -1.719e-03, 0.02296, -3.6e-05] + note: |- + Reaction index: Chemkin #333; RMG #15921 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), PB10(22); +- equation: C8H13O(1583) <=> H_rad(19) + 2BF(1) # Reaction 334 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.135, -0.1606, -0.3787, 6.114e-03] + - [2.672, 1.354, 0.04653, -0.06274] + - [-0.1959, 0.5019, 0.1036, -0.01214] + - [-0.2028, 0.154, 0.0709, 2.893e-03] + - [-0.1473, 1.837e-03, 0.03729, 7.825e-03] + - [-0.08349, -0.03967, 0.01126, 7.811e-03] + note: |- + Reaction index: Chemkin #334; RMG #15986 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), 2BF(1); +- equation: H_rad(19) + 2BF(1) <=> H_rad(19) + C8H12O(1300) # Reaction 335 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.37, -0.4742, -0.2264, -0.05324] + - [19.69, 0.4051, 0.1619, 0.01095] + - [-1.226, 0.07248, 0.05748, 0.03015] + - [-0.448, 3.445e-03, 9.655e-03, 0.01091] + - [-0.1766, -0.01306, -6.497e-03, -9.157e-04] + - [-0.07017, -0.01195, -7.777e-03, -3.589e-03] + note: |- + Reaction index: Chemkin #335; RMG #15868 + PDep reaction: PDepNetwork #116 + Flux pairs: 2BF(1), C8H12O(1300); H_rad(19), H_rad(19); +- equation: C8H13O(1583) <=> H_rad(19) + C8H12O(1300) # Reaction 336 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.16, 1.545, -0.2113, -0.0438] + - [19.39, 0.4054, 0.1612, 0.01031] + - [-1.389, 0.06228, 0.04917, 0.02467] + - [-0.4995, -4.216e-03, 4.184e-03, 7.677e-03] + - [-0.1871, -0.01194, -5.532e-03, -2.982e-04] + - [-0.06624, -7.239e-03, -4.473e-03, -1.757e-03] + note: |- + Reaction index: Chemkin #336; RMG #15900 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1300); +- equation: C6H7O(1912) <=> C6H7O(1325) # Reaction 337 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.304, 0.6062, -0.1355, 5.418e-03] + - [4.176, 0.9946, -0.1849, -7.302e-03] + - [0.03811, 0.5768, -0.05176, -0.02355] + - [-0.3738, 0.2526, 0.0144, -0.0156] + - [-0.21, 0.0819, 0.0226, -2.59e-03] + - [-0.05107, 0.0112, 0.01387, 2.85e-03] + note: |- + Reaction index: Chemkin #337; RMG #17094 + PDep reaction: PDepNetwork #189 + Flux pairs: C6H7O(1912), C6H7O(1325); +- equation: C6H7O(1912) <=> C6H7O(1785) # Reaction 338 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6, 0.5828, -0.1307, 5.077e-03] + - [5.015, 0.9635, -0.181, -6.638e-03] + - [0.3619, 0.5694, -0.05435, -0.02254] + - [-0.2612, 0.2561, 0.01163, -0.01571] + - [-0.2312, 0.08632, 0.02187, -3.192e-03] + - [-0.09609, 0.014, 0.01412, 2.556e-03] + note: |- + Reaction index: Chemkin #338; RMG #17095 + PDep reaction: PDepNetwork #189 + Flux pairs: C6H7O(1912), C6H7O(1785); +- equation: C6H7O(1912) <=> C6H7O(1786) # Reaction 339 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.466, 2.085, -0.02975, 1.948e-03] + - [0.1156, 0.1654, -0.04954, 5.906e-03] + - [-0.2705, 0.1328, -0.03793, 3.45e-03] + - [-0.1459, 0.09203, -0.0237, 9.27e-04] + - [-0.0479, 0.05447, -0.0117, -8.696e-04] + - [-7.783e-03, 0.02756, -3.939e-03, -1.485e-03] + note: |- + Reaction index: Chemkin #339; RMG #17086 + PDep reaction: PDepNetwork #189 + Flux pairs: C6H7O(1912), C6H7O(1786); +- equation: PB8(20) <=> P3-2(60) + PC4H9(264) # Reaction 340 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.5664, 0.4145, -0.07472, -2.196e-04] + - [9.22, 0.6773, -0.1019, -7.278e-03] + - [-0.4086, 0.3758, -0.02129, -0.01286] + - [-0.233, 0.1466, 0.01951, -8.066e-03] + - [-0.1268, 0.04666, 0.02034, -1.348e-03] + - [-0.0718, 0.01661, 0.01177, 9.195e-04] + note: |- + Reaction index: Chemkin #340; RMG #7687 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), P3-2(60); PB8(20), PC4H9(264); +- equation: PB9(21) <=> P3-2(60) + PC4H9(264) # Reaction 341 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.184, -0.6069, -0.1262, 0.03014] + - [9.938, 1.56, -0.05969, -0.01315] + - [-0.3056, 0.5664, 0.01044, -0.03175] + - [-0.3199, 0.2187, 0.034, -0.01539] + - [-0.1832, 0.097, 0.03371, -2.029e-04] + - [-0.08233, 0.01641, 0.01713, 3.463e-03] + note: |- + Reaction index: Chemkin #341; RMG #8928 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), P3-2(60); PB9(21), PC4H9(264); +- equation: H_rad(19) + 2BF(1) <=> P3-2(60) + PC4H9(264) # Reaction 342 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.317, -1.224, -0.1172, -1.259e-03] + - [3.069, 0.9348, -0.05592, -0.02517] + - [0.08116, 0.2045, 0.06347, -9.717e-03] + - [-0.05882, -0.02044, 0.04177, 7.154e-03] + - [-7.165e-04, 8.963e-04, 0.01116, 5.712e-03] + - [-0.01309, 0.01864, 5.107e-03, 2.116e-03] + note: |- + Reaction index: Chemkin #342; RMG #12320 + PDep reaction: PDepNetwork #114 + Flux pairs: 2BF(1), P3-2(60); H_rad(19), PC4H9(264); +- equation: C8H13O(1572) <=> P3-2(60) + PC4H9(264) # Reaction 343 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.5697, -0.7744, -0.3441, -0.02913] + - [5.585, 1.844, 0.06435, -1.829e-03] + - [-0.4919, 0.4889, 0.04112, -0.01532] + - [-0.3176, 0.1456, 0.04414, -6.578e-03] + - [-0.1151, 0.05331, 0.03914, 4.398e-03] + - [-0.05309, -4.392e-03, 0.01823, 5.325e-03] + note: |- + Reaction index: Chemkin #343; RMG #13152 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), P3-2(60); C8H13O(1572), PC4H9(264); +- equation: hydroperoxyl(17) + NC3H7O2(178) <=> O2(16) + NC3H7O2H(179) # Reaction 344 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3.275} + note: |- + Reaction index: Chemkin #344; RMG #1023 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), NC3H7O2H(179); hydroperoxyl(17), O2(16); +- equation: NC3H7O2H(179) + 2BF_radical_2(6) <=> NC3H7O2(178) + 2BF(1) # Reaction 345 + rate-constant: {A: 2.51e-11, b: 6.77, Ea: -8.6} + note: |- + Reaction index: Chemkin #345; RMG #9410 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_2(6), 2BF(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. +- equation: NC3H7O2H(179) + 2BF_radical_1(4) <=> NC3H7O2(178) + 2BF(1) # Reaction 346 + rate-constant: {A: 2.51e-11, b: 6.77, Ea: -8.6} + note: |- + Reaction index: Chemkin #346; RMG #9411 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_1(4), 2BF(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. +- equation: NC3H7O2H(179) + 2BF_radical_3(8) <=> NC3H7O2(178) + 2BF(1) # Reaction 347 + rate-constant: {A: 1.73e-10, b: 6.3, Ea: -2.14} + note: |- + Reaction index: Chemkin #347; RMG #9412 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_3(8), 2BF(1); + Estimated using template [ROOH_pri;C_rad/H/OneDeC] for rate rule [ROOH_pri;C_rad/H/CdCs] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: NC3H7O2H(179) + 2BF_radical_0(2) <=> NC3H7O2(178) + 2BF(1) # Reaction 348 + rate-constant: {A: 2.51e-11, b: 6.77, Ea: -8.6} + note: |- + Reaction index: Chemkin #348; RMG #9413 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_0(2), 2BF(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. +- equation: NC3H7O2H(179) + C8H11O(10) <=> NC3H7O2(178) + 2BF(1) # Reaction 349 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #349; RMG #9414 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(10), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: NC3H7O2H(179) + C8H11O(12) <=> NC3H7O2(178) + 2BF(1) # Reaction 350 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #350; RMG #9415 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(12), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: NC3H7O2H(179) + C8H11O(14) <=> NC3H7O2(178) + 2BF(1) # Reaction 351 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #351; RMG #9416 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(14), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/NonDeO] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_2(6) # Reaction 352 + rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #352; RMG #10332 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_1(4) # Reaction 353 + rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #353; RMG #10333 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_3(8) # Reaction 354 + rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} + note: |- + Reaction index: Chemkin #354; RMG #10334 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_0(2) # Reaction 355 + rate-constant: {A: 1.630301e-04, b: 4.81, Ea: 8.49} + note: |- + Reaction index: Chemkin #355; RMG #10335 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_0(2); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NC3H7O2H(179) + C8H11O(10) <=> C3H6OOH1-3(195) + 2BF(1) # Reaction 356 + rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} + note: |- + Reaction index: Chemkin #356; RMG #10336 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(10), 2BF(1); + Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NC3H7O2H(179) + C8H11O(12) <=> C3H6OOH1-3(195) + 2BF(1) # Reaction 357 + rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} + note: |- + Reaction index: Chemkin #357; RMG #10337 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(12), 2BF(1); + Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: NC3H7O2H(179) + C8H11O(14) <=> C3H6OOH1-3(195) + 2BF(1) # Reaction 358 + rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} + note: |- + Reaction index: Chemkin #358; RMG #10338 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(14), 2BF(1); + Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + NC3H7(175) <=> NC3H7O2H(179) # Reaction 359 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.09, 0.133, -0.03579, 2.565e-03] + - [0.1712, 0.2489, -0.06518, 3.86e-03] + - [-0.08573, 0.2035, -0.04862, 8.186e-04] + - [-0.1001, 0.1439, -0.0282, -2.267e-03] + - [-0.07242, 0.08585, -0.01043, -3.902e-03] + - [-0.04162, 0.04057, 9.052e-04, -3.671e-03] + note: |- + Reaction index: Chemkin #359; RMG #16279 + PDep reaction: PDepNetwork #50 + Flux pairs: hydroperoxyl(17), NC3H7O2H(179); NC3H7(175), NC3H7O2H(179); +- equation: hydroperoxyl(17) + NC3H7(175) <=> H_rad(19) + NC3H7O2(178) # Reaction 360 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.005, -1.569, -0.07463, 1.33e-03] + - [7.317, 0.7374, -0.107, -6.021e-03] + - [0.6066, 0.4562, -0.02396, -0.01778] + - [-9.068e-04, 0.187, 0.03286, -0.01666] + - [-0.07663, 0.0255, 0.04158, -5.371e-03] + - [-0.04702, -0.03201, 0.02306, 4.236e-03] + note: |- + Reaction index: Chemkin #360; RMG #16280 + PDep reaction: PDepNetwork #50 + Flux pairs: NC3H7(175), NC3H7O2(178); hydroperoxyl(17), H_rad(19); +- equation: hydroperoxyl(17) + NC3H7(175) <=> H_rad(19) + C3H6OOH1-3(195) # Reaction 361 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.478, -1.386, -0.1162, 0.01186] + - [11.62, 0.8769, -0.08425, -0.02227] + - [0.3264, 0.3873, 0.04713, -0.03107] + - [-0.01817, 0.08441, 0.06612, -6.746e-03] + - [-0.05398, -0.02526, 0.03168, 0.01037] + - [-0.03323, -0.03806, 2.073e-03, 0.01053] + note: |- + Reaction index: Chemkin #361; RMG #16281 + PDep reaction: PDepNetwork #50 + Flux pairs: NC3H7(175), C3H6OOH1-3(195); hydroperoxyl(17), H_rad(19); +- equation: C8H12O(1363) <=> 2BF(1) # Reaction 362 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.69, 0.6903, -0.06763, 7.505e-03] + - [15.28, 1.043, -0.05615, -8.774e-04] + - [-1.214, 0.4276, 0.03645, -6.513e-03] + - [-0.5665, 0.02725, 0.03871, 4.793e-03] + - [-0.1642, -0.0757, 5.022e-04, 9.062e-03] + - [-7.487e-03, -0.03996, -0.01712, 3.577e-03] + note: |- + Reaction index: Chemkin #362; RMG #16678 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), 2BF(1); +- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1363) # Reaction 363 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.2907, -0.9751, -0.1106, 0.01557] + - [5.181, 1.32, -0.06154, 1.851e-03] + - [-0.3121, 0.2883, 0.03946, 6.082e-03] + - [-0.342, -0.08882, -0.01567, 0.01484] + - [-0.1072, -0.03414, -0.0463, 9.432e-05] + - [-0.01403, 0.04405, -0.01951, -9.208e-03] + note: |- + Reaction index: Chemkin #363; RMG #9082 + PDep reaction: PDepNetwork #74 + Flux pairs: NC3H7(175), C8H12O(1363); C5H5O(1326), C8H12O(1363); +- equation: C8H12O(1334) <=> C8H12O(1363) # Reaction 364 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.12, 0.595, -0.1435, -0.01144] + - [13.18, 0.9875, -0.2011, -0.01847] + - [0.1527, 0.5383, -0.03305, -3.775e-03] + - [-0.08859, 0.1418, 0.06832, 0.01306] + - [-0.1449, -0.03309, 0.05799, 0.0169] + - [-0.1104, -0.0281, 3.109e-03, 5.861e-03] + note: |- + Reaction index: Chemkin #364; RMG #9380 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), C8H12O(1363); +- equation: C8H12O(1300) <=> C8H12O(1363) # Reaction 365 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.656, 2.114, -0.04295, 8.901e-03] + - [1.532, 0.2103, -0.0769, 0.01473] + - [-0.1547, 0.1661, -0.05468, 7.478e-03] + - [-0.0964, 0.1129, -0.02962, 2.548e-04] + - [-0.06099, 0.06716, -0.0106, -3.834e-03] + - [-0.03695, 0.03651, -6.554e-04, -4.397e-03] + note: |- + Reaction index: Chemkin #365; RMG #9527 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), C8H12O(1363); +- equation: C8H12O(1732) <=> C8H12O(1363) # Reaction 366 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.632, 1.679, -0.2866, -0.02694] + - [0.1456, 0.784, 0.04578, 8.186e-03] + - [-0.1122, 0.2129, -0.03311, 0.02799] + - [-0.1193, 0.1037, -0.02159, -3.703e-03] + - [-0.07146, 0.07691, 0.01197, -0.01061] + - [-0.04728, 0.03758, 0.01513, -3.372e-03] + note: |- + Reaction index: Chemkin #366; RMG #10839 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), C8H12O(1363); +- equation: C8H12O(1825) <=> C8H12O(1363) # Reaction 367 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.774, 0.3537, -0.2143, -0.04401] + - [7.093, 1.057, -0.03443, 0.02574] + - [-0.5112, 0.4792, -4.556e-03, -5.96e-03] + - [-0.2841, 0.1612, 0.03459, -4.634e-03] + - [-0.1453, 0.02887, 0.01832, 4.292e-03] + - [-0.07538, 9.598e-03, 2.955e-03, 6.327e-03] + note: |- + Reaction index: Chemkin #367; RMG #11497 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), C8H12O(1363); +- equation: C8H12O(1354) <=> C8H12O(1363) # Reaction 368 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.195, 2.087, -0.03369, 7.307e-03] + - [1.32, 0.1631, -0.062, 0.01281] + - [-0.1306, 0.1352, -0.0481, 8.23e-03] + - [-0.07755, 0.09912, -0.03088, 3.018e-03] + - [-0.05199, 0.06469, -0.01566, -8.853e-04] + - [-0.03334, 0.03807, -5.382e-03, -2.664e-03] + note: |- + Reaction index: Chemkin #368; RMG #12077 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), C8H12O(1363); +- equation: C8H12O(1363) <=> C8H12O(1339) # Reaction 369 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.86, 0.195, -0.06186, 0.01321] + - [15.34, 0.3562, -0.1076, 0.0209] + - [0.07416, 0.2733, -0.06964, 8.747e-03] + - [-0.1098, 0.1791, -0.03075, -1.735e-03] + - [-0.101, 0.1034, -5.481e-03, -5.885e-03] + - [-0.06557, 0.05552, 4.501e-03, -4.74e-03] + note: |- + Reaction index: Chemkin #369; RMG #16684 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), C8H12O(1339); +- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + C5H5O(2020) # Reaction 370 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.677, -2.048, -0.2225, -3.297e-03] + - [12.32, 1.014, 0.04484, 0.02116] + - [0.08946, 0.1625, -0.07263, 5.689e-03] + - [-0.2641, 0.09151, -0.01798, -0.03149] + - [-0.1341, 0.06633, 0.03595, -0.01352] + - [-0.02559, 0.02615, 0.02211, 2.684e-03] + note: |- + Reaction index: Chemkin #370; RMG #16299 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C5H5O(2020); NC3H7(175), NC3H7(175); +- equation: C8H12O(1334) <=> NC3H7(175) + C5H5O(2020) # Reaction 371 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.15, -0.9492, -0.3474, 6.257e-03] + - [21.34, 1.638, -0.01207, -0.04322] + - [-0.08953, 0.3422, 0.09078, 0.02721] + - [-0.3046, -0.06792, -0.01818, 1.133e-03] + - [-0.09069, 0.01436, -9.132e-03, -0.01188] + - [-0.01794, 0.05771, 0.01044, -7.016e-03] + note: |- + Reaction index: Chemkin #371; RMG #16330 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2020); +- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(2020) # Reaction 372 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.725, 0.3306, -0.08968, 0.01076] + - [10.18, 0.5561, -0.1319, 7.751e-03] + - [0.1837, 0.3327, -0.0413, -0.0131] + - [-0.228, 0.1382, 0.0206, -0.01922] + - [-0.1392, 0.04063, 0.03192, -0.01067] + - [-0.02556, 0.01673, 0.01643, -4.265e-04] + note: |- + Reaction index: Chemkin #372; RMG #16361 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2020); +- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(2020) # Reaction 373 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.438, 0.06247, -0.2666, -0.03509] + - [5.607, 0.9854, 0.01368, 0.02386] + - [0.3974, 0.2814, -0.03416, -7.804e-03] + - [-0.2523, 0.09164, 0.02473, -0.02534] + - [-0.1488, 0.03398, 0.04113, -6.555e-03] + - [-0.03328, 0.01655, 0.01521, 4.331e-03] + note: |- + Reaction index: Chemkin #373; RMG #16392 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2020); +- equation: C8H12O(1825) <=> NC3H7(175) + C5H5O(2020) # Reaction 374 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.764, -0.4753, -0.3456, -0.03158] + - [17.76, 0.9941, 0.07577, 4.805e-03] + - [-0.1151, 0.2399, -4.694e-03, 0.03176] + - [-0.2958, 0.08946, -0.01373, -1.716e-03] + - [-0.2159, 0.06274, 8.876e-03, -0.01397] + - [-0.08649, 0.03483, 0.01268, -5.095e-03] + note: |- + Reaction index: Chemkin #374; RMG #16423 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2020); +- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(2020) # Reaction 375 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.493, 0.3016, -0.08503, 0.0113] + - [12.32, 0.5126, -0.1286, 0.0101] + - [0.02344, 0.3183, -0.04756, -0.01003] + - [-0.2405, 0.143, 0.01179, -0.0179] + - [-0.1369, 0.04856, 0.02724, -0.01168] + - [-0.02502, 0.02004, 0.01631, -2.085e-03] + note: |- + Reaction index: Chemkin #375; RMG #16454 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2020); +- equation: C8H12O(1339) <=> NC3H7(175) + C5H5O(2020) # Reaction 376 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.11, -1.369, -0.1656, 0.02988] + - [27.6, 1.005, -0.2142, 0.02117] + - [0.05123, 0.5384, -0.03638, -0.02095] + - [-0.3303, 0.1945, 0.05149, -0.02468] + - [-0.2213, 0.05704, 0.04447, -6.822e-03] + - [-0.08369, 0.03366, 0.01104, 4.863e-03] + note: |- + Reaction index: Chemkin #376; RMG #16485 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2020); +- equation: NC3H7O2(178) + PB8(20) <=> NC3H7O2H(179) + 2BF(1) # Reaction 377 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #377; RMG #16583 + Template reaction: Disproportionation + Flux pairs: NC3H7O2(178), NC3H7O2H(179); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +- equation: C3H6OOH1-3(195) + PB8(20) <=> NC3H7O2H(179) + 2BF(1) # Reaction 378 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #378; RMG #16586 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: NC3H7O2(178) + PB9(21) <=> NC3H7O2H(179) + 2BF(1) # Reaction 379 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #379; RMG #16587 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); NC3H7O2(178), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H6OOH1-3(195) + PB9(21) <=> NC3H7O2H(179) + 2BF(1) # Reaction 380 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #380; RMG #16590 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7O2(178) + PB10(22) <=> NC3H7O2H(179) + 2BF(1) # Reaction 381 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #381; RMG #16591 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); NC3H7O2(178), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H6OOH1-3(195) + PB10(22) <=> NC3H7O2H(179) + 2BF(1) # Reaction 382 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #382; RMG #16594 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C3H6OOH1-3(195) <=> O2(16) + NC3H7O2H(179) # Reaction 383 + rate-constant: {A: 3.062323, b: 3.295, Ea: 9.354} + note: |- + Reaction index: Chemkin #383; RMG #16601 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: NC3H7O2H(179) <=> H_rad(19) + NC3H7O2(178) # Reaction 384 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.61, 0.2743, -0.06394, 3.868e-03] + - [25.84, 0.4907, -0.1057, 2.523e-03] + - [-0.256, 0.3515, -0.05676, -6.848e-03] + - [-0.192, 0.1977, -0.011, -0.01163] + - [-0.1042, 0.08, 0.0137, -9.407e-03] + - [-0.04278, 0.01355, 0.01792, -3.803e-03] + note: |- + Reaction index: Chemkin #384; RMG #16610 + PDep reaction: PDepNetwork #177 + Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), NC3H7O2(178); +- equation: NC3H7O2H(179) <=> H_rad(19) + C3H6OOH1-3(195) # Reaction 385 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.5, 0.4985, -0.1168, 0.0132] + - [30.95, 0.7388, -0.113, -0.01502] + - [-0.4045, 0.3767, 5.475e-03, -0.03097] + - [-0.2275, 0.1281, 0.04466, -0.01659] + - [-0.0951, 0.01289, 0.03372, 2.903e-04] + - [-0.02664, -0.02137, 0.01304, 6.764e-03] + note: |- + Reaction index: Chemkin #385; RMG #16611 + PDep reaction: PDepNetwork #177 + Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), C3H6OOH1-3(195); +- equation: C8H12O(1363) <=> NC3H7(175) + C5H5O(2020) # Reaction 386 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.44, 0.2014, -0.07006, 0.01341] + - [22.72, 0.3495, -0.1128, 0.01711] + - [-0.3271, 0.2339, -0.05734, -1.044e-04] + - [-0.1568, 0.1235, -0.0112, -0.01054] + - [-0.07626, 0.05614, 8.56e-03, -0.01031] + - [-0.04151, 0.02837, 8.632e-03, -4.858e-03] + note: |- + Reaction index: Chemkin #386; RMG #16615 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2020); +- equation: hydroperoxyl(17) + NC3H7(175) <=> OH(18) + NC3H7O(261) # Reaction 387 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1.0} + note: |- + Reaction index: Chemkin #387; RMG #1015 + Library reaction: CurranPentane + Flux pairs: NC3H7(175), NC3H7O(261); hydroperoxyl(17), OH(18); +- equation: NC3H7O2(178) + NC3H7O2(178) => O2(16) + NC3H7O(261) + NC3H7O(261) # Reaction 388 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1.86} + note: |- + Reaction index: Chemkin #388; RMG #1046 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7O2(178), O2(16); NC3H7O2(178), NC3H7O(261); +- equation: NC3H7(175) + NC3H7O2(178) <=> NC3H7O(261) + NC3H7O(261) # Reaction 389 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1.0} + note: |- + Reaction index: Chemkin #389; RMG #1056 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7(175), NC3H7O(261); +- equation: NC3H7O2H(179) <=> OH(18) + NC3H7O(261) # Reaction 390 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 42.755} + note: |- + Reaction index: Chemkin #390; RMG #1058 + Library reaction: CurranPentane + Flux pairs: NC3H7O2H(179), OH(18); NC3H7O2H(179), NC3H7O(261); + Ea raised from 177.8 to 178.9 kJ/mol to match endothermicity of reaction. +- equation: C8H12O(1363) <=> C8H12O(1331) # Reaction 391 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.3, 1.538, -0.323, -0.02664] + - [24.18, 1.182, 0.1657, 0.03588] + - [-0.2304, 0.123, -0.05168, 0.02913] + - [-0.1863, 0.04709, -0.04907, -0.01616] + - [-0.05677, 0.0594, 3.957e-04, -0.01852] + - [-0.01521, 0.04091, 0.01425, -5.475e-03] + note: |- + Reaction index: Chemkin #391; RMG #16681 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), C8H12O(1331); +- equation: C8H12O(1363) <=> C8H12O(1531) # Reaction 392 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.92, 2.125, -0.04539, 9.002e-03] + - [17.26, 0.2314, -0.08092, 0.01471] + - [0.128, 0.1814, -0.05667, 6.979e-03] + - [-0.03832, 0.1217, -0.02956, -5.885e-04] + - [-0.06032, 0.07096, -9.329e-03, -4.669e-03] + - [-0.03819, 0.03743, 8.675e-04, -4.932e-03] + note: |- + Reaction index: Chemkin #392; RMG #16683 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), C8H12O(1531); +- equation: C8H12O(1363) <=> NC3H7(175) + C5H5O(1347) # Reaction 393 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.99, 0.2649, -0.08234, 0.01316] + - [24.55, 0.4508, -0.1257, 0.01342] + - [0.02369, 0.2836, -0.05103, -6.974e-03] + - [-0.07255, 0.1338, 4.113e-03, -0.01597] + - [-0.06094, 0.05214, 0.02051, -0.01155] + - [-0.03915, 0.02544, 0.01321, -3.186e-03] + note: |- + Reaction index: Chemkin #393; RMG #16685 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(1347); +- equation: C8H12O(1363) <=> C2H5(127) + C6H7O(1325) # Reaction 394 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.18, -0.7429, -0.1609, 0.02228] + - [20.12, 1.299, -0.01873, -8.631e-03] + - [-0.3148, 0.1513, 0.03065, 0.01809] + - [-0.2923, -0.06083, -0.05214, 0.01064] + - [-0.1, 0.03167, -0.03845, -0.01299] + - [-0.02855, 0.05981, 3.308e-03, -0.01129] + note: |- + Reaction index: Chemkin #394; RMG #16686 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), C2H5(127); C8H12O(1363), C6H7O(1325); +- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 395 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.8, -0.4067, -0.2203, 0.01726] + - [22.93, 1.132, 0.0558, -6.966e-03] + - [-0.04225, 0.1163, -0.02774, 0.02927] + - [-0.1571, 0.0237, -0.06054, -0.01143] + - [-0.07174, 0.0683, -3.916e-03, -0.02065] + - [-0.03378, 0.05099, 0.01959, -5.216e-03] + note: |- + Reaction index: Chemkin #395; RMG #16688 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_2(6); +- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 396 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.69, -0.4526, -0.2144, 0.01965] + - [22.52, 1.168, 0.04678, -0.01013] + - [-0.08451, 0.1158, -0.0187, 0.02906] + - [-0.1754, 0.01393, -0.06234, -8.224e-03] + - [-0.07504, 0.06699, -8.315e-03, -0.02076] + - [-0.03337, 0.05319, 0.01894, -6.221e-03] + note: |- + Reaction index: Chemkin #396; RMG #16689 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_1(4); +- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 397 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.72, -0.8184, -0.14, 0.01912] + - [19.86, 1.359, -0.04649, -3.546e-03] + - [-0.1654, 0.2063, 0.03507, 0.0116] + - [-0.2529, -0.0736, -0.04109, 0.01212] + - [-0.0773, 0.01952, -0.04348, -9.594e-03] + - [-0.01719, 0.06432, -1.93e-03, -0.01212] + note: |- + Reaction index: Chemkin #397; RMG #16690 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_3(8); +- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 398 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.31, -0.3466, -0.2256, 0.01344] + - [23.26, 1.09, 0.06342, -1.48e-03] + - [-0.03909, 0.1187, -0.03896, 0.02815] + - [-0.1504, 0.03628, -0.05697, -0.01557] + - [-0.07283, 0.0699, 2.028e-03, -0.0202] + - [-0.03635, 0.04802, 0.02037, -3.927e-03] + note: |- + Reaction index: Chemkin #398; RMG #16691 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_0(2); +- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(10) # Reaction 399 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.83, 0.2519, -0.1423, -3.772e-04] + - [28.32, 0.5735, -0.08436, 0.03072] + - [-0.344, 0.2842, -0.03124, -0.01123] + - [-0.04586, 0.07332, -2.775e-03, -0.02725] + - [-0.0919, 0.05238, 0.03, -7.485e-03] + - [-0.06185, 0.0301, 0.0137, 1.049e-03] + note: |- + Reaction index: Chemkin #399; RMG #16692 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(10); +- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(12) # Reaction 400 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.69, 0.3205, -0.1009, 0.01768] + - [27.47, 0.4971, -0.1273, 8.146e-03] + - [-0.24, 0.2874, -0.03834, -0.01326] + - [-0.1224, 0.1192, 0.01749, -0.01869] + - [-0.07516, 0.04446, 0.02448, -9.824e-03] + - [-0.04807, 0.02606, 0.01145, -8.373e-04] + note: |- + Reaction index: Chemkin #400; RMG #16693 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(12); +- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(14) # Reaction 401 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.14, 0.189, -0.1817, -0.0205] + - [28.45, 0.6164, -0.05636, 0.04426] + - [-0.2903, 0.2955, -0.02375, -6.93e-03] + - [-0.03471, 0.07642, -1.005e-03, -0.0258] + - [-0.09121, 0.04892, 0.02755, -8.734e-03] + - [-0.0621, 0.02638, 0.0113, -1.898e-04] + note: |- + Reaction index: Chemkin #401; RMG #16694 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(14); +- equation: O2(16) + R1_44(40) <=> OH(18) + CH2O(86) # Reaction 402 + rate-constant: {A: 2.641, b: 3.283, Ea: 8.105} + note: |- + Reaction index: Chemkin #402; RMG #264 + Library reaction: CurranPentane + Flux pairs: R1_44(40), CH2O(86); O2(16), OH(18); +- equation: OH(18) + C2H4(103) <=> CH2O(86) + R1_44(40) # Reaction 403 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.35, b: 2.92, Ea: -1.733} + - {P: 0.025 atm, A: 31.9, b: 2.71, Ea: -1.172} + - {P: 0.1 atm, A: 555.0, b: 2.36, Ea: -0.181} + - {P: 1.0 atm, A: 1.78e+05, b: 1.68, Ea: 2.06} + - {P: 10.0 atm, A: 2.37e+09, b: 0.56, Ea: 6.007} + - {P: 100.0 atm, A: 2.76e+13, b: -0.5, Ea: 11.455} + note: |- + Reaction index: Chemkin #403; RMG #415 + Library reaction: CurranPentane + Flux pairs: C2H4(103), CH2O(86); OH(18), R1_44(40); +- equation: C3H6OOH1-3(195) => OH(18) + CH2O(86) + C2H4(103) # Reaction 404 + rate-constant: {A: 2.89e+09, b: 1.3, Ea: 26.7} + note: |- + Reaction index: Chemkin #404; RMG #705 + Library reaction: CurranPentane + Flux pairs: C3H6OOH1-3(195), OH(18); C3H6OOH1-3(195), CH2O(86); C3H6OOH1-3(195), C2H4(103); +- equation: CH2O(86) + C2H5(127) <=> NC3H7O(261) # Reaction 405 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 3.496} + note: |- + Reaction index: Chemkin #405; RMG #1060 + Library reaction: CurranPentane + Flux pairs: CH2O(86), NC3H7O(261); C2H5(127), NC3H7O(261); +- equation: hydroperoxyl(17) + C2H5(127) <=> OH(18) + CH2O(86) + R1_44(40) # Reaction 406 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #406; RMG #4292 + Library reaction: JetSurF2.0 + Flux pairs: C2H5(127), CH2O(86); hydroperoxyl(17), OH(18); hydroperoxyl(17), R1_44(40); +- equation: hydroperoxyl(17) + NC3H7(175) <=> OH(18) + CH2O(86) + C2H5(127) # Reaction 407 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #407; RMG #4318 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(175), C2H5(127); hydroperoxyl(17), OH(18); hydroperoxyl(17), CH2O(86); +- equation: hydroperoxyl(17) + PC4H9(264) <=> OH(18) + CH2O(86) + NC3H7(175) # Reaction 408 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #408; RMG #4349 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(264), NC3H7(175); hydroperoxyl(17), OH(18); hydroperoxyl(17), CH2O(86); +- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1334) # Reaction 409 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.78, -6.109e-04, -4.261e-04, -2.403e-04] + - [25.57, -4.625e-04, -3.225e-04, -1.818e-04] + - [0.1573, -1.432e-04, -9.979e-05, -5.622e-05] + - [-0.01855, -1.391e-05, -9.678e-06, -5.435e-06] + - [-0.03225, 2.684e-05, 1.872e-05, 1.056e-05] + - [-0.01899, 2.964e-05, 2.066e-05, 1.164e-05] + note: |- + Reaction index: Chemkin #409; RMG #17038 + PDep reaction: PDepNetwork #185 + Flux pairs: 2BF(1), C8H12O(1334); OH(18), OH(18); +- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1300) # Reaction 410 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.28, -8.565e-03, -5.623e-03, -3.011e-03] + - [25.68, -7.422e-03, -5.427e-03, -3.078e-03] + - [0.2967, -2.783e-03, -1.935e-03, -1.122e-03] + - [0.05485, 2.12e-03, 1.466e-03, 8.146e-04] + - [-0.01278, 3.372e-03, 2.314e-03, 1.279e-03] + - [-8.038e-03, 2.132e-03, 1.471e-03, 8.062e-04] + note: |- + Reaction index: Chemkin #410; RMG #17039 + PDep reaction: PDepNetwork #185 + Flux pairs: 2BF(1), C8H12O(1300); OH(18), OH(18); +- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1363) # Reaction 411 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.77, -5.306e-04, -3.701e-04, -2.088e-04] + - [37.85, -4.165e-04, -2.904e-04, -1.638e-04] + - [0.6419, -1.223e-04, -8.523e-05, -4.803e-05] + - [0.114, -6.515e-06, -4.529e-06, -2.538e-06] + - [2.059e-03, 2.497e-05, 1.741e-05, 9.818e-06] + - [-8.863e-03, 2.392e-05, 1.667e-05, 9.395e-06] + note: |- + Reaction index: Chemkin #411; RMG #17040 + PDep reaction: PDepNetwork #185 + Flux pairs: 2BF(1), C8H12O(1363); OH(18), OH(18); +- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1339) # Reaction 412 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-57.69, -4.842e-04, -3.377e-04, -1.905e-04] + - [52.95, -3.764e-04, -2.625e-04, -1.48e-04] + - [0.563, -1.065e-04, -7.428e-05, -4.186e-05] + - [0.1076, -3.4e-06, -2.36e-06, -1.319e-06] + - [8.701e-03, 2.274e-05, 1.586e-05, 8.944e-06] + - [-5.061e-03, 2.07e-05, 1.443e-05, 8.136e-06] + note: |- + Reaction index: Chemkin #412; RMG #17041 + PDep reaction: PDepNetwork #185 + Flux pairs: 2BF(1), C8H12O(1339); OH(18), OH(18); +- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_3(8) # Reaction 413 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.108, 0.2434, -0.06426, 2.377e-03] + - [1.184, 0.4364, -0.1094, 1.32e-03] + - [-0.05431, 0.3122, -0.06444, -5.685e-03] + - [-0.09799, 0.1742, -0.01962, -0.01002] + - [-0.05907, 0.07192, 6.255e-03, -8.787e-03] + - [-0.0262, 0.01965, 0.01192, -4.262e-03] + note: |- + Reaction index: Chemkin #413; RMG #113859 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), 2BF_radical_3(8); C6H6O(1445), 2BF_radical_3(8); +- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_0(2) # Reaction 414 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.728, -1.116, -0.5335, -0.02875] + - [7.075, 1.28, 0.06107, -0.02269] + - [0.4949, 0.565, -0.02283, -0.0223] + - [-0.0458, 0.3412, 0.02677, -0.01335] + - [-0.1197, 0.1036, 0.0376, -9.419e-03] + - [-0.07714, -0.01294, 0.02651, -3.377e-03] + note: |- + Reaction index: Chemkin #414; RMG #113857 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), 2BF_radical_0(2); C6H6O(1445), 2BF_radical_0(2); +- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_1(4) # Reaction 415 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.871, -0.3784, -0.3704, -0.06494] + - [7.454, 1.025, 0.06236, 8.789e-03] + - [0.4355, 0.3665, -0.03549, 0.02602] + - [0.01304, 0.2499, -8.547e-03, -0.01088] + - [-0.1451, 0.1162, 0.02399, -0.01919] + - [-0.1077, 8.988e-03, 0.02318, -0.01025] + note: |- + Reaction index: Chemkin #415; RMG #113858 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), 2BF_radical_1(4); C6H6O(1445), 2BF_radical_1(4); +- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_2(6) # Reaction 416 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.729, -0.03929, -0.1912, -0.05037] + - [3.019, 0.4543, -0.04738, 0.02683] + - [0.09617, 0.3383, -0.05617, 0.01038] + - [-0.07361, 0.2505, -0.02634, -7.694e-04] + - [-0.09608, 0.125, -0.01135, -0.01125] + - [-0.05543, 0.03886, 3.154e-03, -0.01343] + note: |- + Reaction index: Chemkin #416; RMG #113856 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), 2BF_radical_2(6); C6H6O(1445), 2BF_radical_2(6); +- equation: C8H11O(10) <=> C2H5(127) + C6H6O(1445) # Reaction 417 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.9307, -0.2961, -0.3594, -0.08083] + - [5.583, 0.8114, 0.02986, 0.04374] + - [0.2002, 0.431, -0.03921, 0.01004] + - [-0.0641, 0.2491, -6.402e-03, -0.01211] + - [-0.08832, 0.08412, 0.01094, -0.02015] + - [-0.07261, 8.15e-03, 0.02036, -0.01394] + note: |- + Reaction index: Chemkin #417; RMG #8557 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C2H5(127); C8H11O(10), C6H6O(1445); +- equation: C8H11O(12) <=> C2H5(127) + C6H6O(1445) # Reaction 418 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.04887, -1.019, -0.4576, -0.0939] + - [6.354, 1.632, 0.01994, 0.01521] + - [0.4021, 0.3062, 0.03289, 0.01635] + - [-0.03015, 0.1672, -8.202e-03, 3.219e-04] + - [-0.2034, 0.1068, 9.571e-03, -0.01509] + - [-0.1319, 0.02784, 0.02627, -9.745e-03] + note: |- + Reaction index: Chemkin #418; RMG #8698 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C2H5(127); C8H11O(12), C6H6O(1445); +- equation: C8H11O(14) <=> C2H5(127) + C6H6O(1445) # Reaction 419 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.188, -1.262, -0.2004, -0.02701] + - [6.097, 1.479, -0.1084, 0.01554] + - [0.1064, 0.7323, -0.03385, -0.03035] + - [-0.3639, 0.2404, 0.02623, -0.0179] + - [-0.2835, 0.04599, 0.02563, 4.546e-03] + - [-0.08474, 0.01561, 8.01e-03, 8.125e-03] + note: |- + Reaction index: Chemkin #419; RMG #8836 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C2H5(127); C8H11O(14), C6H6O(1445); +- equation: O2(16) + C6H7O(1325) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 420 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #420; RMG #9858 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H6O(1445); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C6H7O(1325) <=> H_rad(19) + C6H6O(1445) # Reaction 421 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.088, 0.2743, -0.09277, 0.01479] + - [10.03, 0.3677, -0.08519, -6.855e-03] + - [-0.1129, 0.2441, -0.03511, -0.0118] + - [-0.1499, 0.1906, -0.02562, -5.413e-03] + - [-0.1085, 0.1118, -3.003e-03, -7.043e-03] + - [-0.04841, 0.0303, 0.01598, -6.07e-03] + note: |- + Reaction index: Chemkin #421; RMG #9893 + PDep reaction: PDepNetwork #90 + Flux pairs: C6H7O(1325), H_rad(19); C6H7O(1325), C6H6O(1445); +- equation: C6H7O(1785) <=> H_rad(19) + C6H6O(1445) # Reaction 422 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.259, 0.2732, -0.09448, 0.01622] + - [11.07, 0.3697, -0.08993, -4.178e-03] + - [4.816e-03, 0.2436, -0.03673, -0.01151] + - [-0.09561, 0.1861, -0.02426, -6.456e-03] + - [-0.1357, 0.108, -1.683e-03, -7.921e-03] + - [-0.09201, 0.02999, 0.01614, -6.522e-03] + note: |- + Reaction index: Chemkin #422; RMG #10060 + PDep reaction: PDepNetwork #92 + Flux pairs: C6H7O(1785), H_rad(19); C6H7O(1785), C6H6O(1445); +- equation: O2(16) + C6H7O(1786) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 423 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 22.973} + note: |- + Reaction index: Chemkin #423; RMG #11250 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C6H7O(1786) <=> H_rad(19) + C6H6O(1445) # Reaction 424 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.174, 0.1645, -0.04905, 3.737e-03] + - [15.25, 0.3001, -0.08706, 5.029e-03] + - [-0.0576, 0.2236, -0.0587, -3.66e-04] + - [-0.08244, 0.1307, -0.02642, -4.864e-03] + - [-0.0469, 0.05769, -4.539e-03, -5.722e-03] + - [-0.01995, 0.01889, 3.674e-03, -3.905e-03] + note: |- + Reaction index: Chemkin #424; RMG #11260 + PDep reaction: PDepNetwork #99 + Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(1445); +- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(1433) # Reaction 425 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.988, 0.195, -0.05601, 5.332e-03] + - [2.666, 0.3546, -0.1111, 6.146e-03] + - [-0.02171, 0.2978, -0.08591, -1.655e-03] + - [-0.1075, 0.2143, -0.04881, -9.924e-03] + - [-0.08485, 0.1244, -0.01233, -0.01463] + - [-0.04564, 0.05172, 0.01113, -0.01313] + note: |- + Reaction index: Chemkin #425; RMG #113855 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), C8H11O(1433); C6H6O(1445), C8H11O(1433); +- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(1442) # Reaction 426 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.774, 0.1358, -0.07828, -2.104e-03] + - [3.842, 0.3328, -0.1091, 2.849e-03] + - [0.4016, 0.2973, -0.07739, 2.997e-04] + - [-0.04277, 0.2185, -0.04515, -7.237e-03] + - [-0.1314, 0.1278, -0.01371, -0.01177] + - [-0.07811, 0.05413, 7.778e-03, -0.0114] + note: |- + Reaction index: Chemkin #426; RMG #113863 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), C8H11O(1442); C6H6O(1445), C8H11O(1442); +- equation: O2(16) + C6H7O(1786) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 427 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.466, -0.9075, -0.2571, 6.465e-04] + - [3.879, 0.6555, 0.06219, -0.06846] + - [0.2449, 0.09092, 0.08398, 7.895e-03] + - [0.09202, 0.04427, 0.02485, 0.01214] + - [0.01701, 0.01397, 9.902e-03, 5.156e-03] + - [-0.01206, -0.01143, 1.181e-03, 4.302e-03] + note: |- + Reaction index: Chemkin #427; RMG #14438 + PDep reaction: PDepNetwork #103 + Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C6H6O(1445) <=> C6H7O3(1959) # Reaction 428 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.896, 1.038, -0.2555, 7.118e-03] + - [2.937, 0.6648, 0.0489, -0.07007] + - [0.02461, 0.1257, 0.08507, -8.314e-05] + - [-0.04961, 0.05486, 0.02927, 0.01075] + - [-0.03568, 0.01188, 0.01184, 6.504e-03] + - [-4.427e-03, -0.01467, 1.937e-03, 5.429e-03] + note: |- + Reaction index: Chemkin #428; RMG #30975 + PDep reaction: PDepNetwork #317 + Flux pairs: hydroperoxyl(17), C6H7O3(1959); C6H6O(1445), C6H7O3(1959); +- equation: C2H5(127) + C6H6O(1445) <=> C3H6(177) + C5H5O(1326) # Reaction 429 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.491, -2.241, -0.3549, -0.06477] + - [8.656, 1.095, 0.05984, 0.01359] + - [0.5965, 0.3672, -0.04186, 0.01343] + - [0.123, 0.2325, 6.681e-03, -0.02187] + - [-0.0302, 0.08933, 0.0413, -0.01859] + - [-0.05555, -0.0102, 0.02904, -4.551e-03] + note: |- + Reaction index: Chemkin #429; RMG #113876 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C5H5O(1326); C2H5(127), C3H6(177); +- equation: C6H7O(1912) <=> H_rad(19) + C6H6O(1445) # Reaction 430 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.56, 0.2806, -0.07475, 3.447e-03] + - [6.262, 0.496, -0.1237, 1.899e-03] + - [0.2223, 0.3276, -0.0641, -8.806e-03] + - [-0.2268, 0.147, -9.13e-03, -0.01347] + - [-0.1265, 0.03246, 0.01464, -9.368e-03] + - [-0.0122, -6.153e-03, 0.0131, -2.907e-03] + note: |- + Reaction index: Chemkin #430; RMG #17096 + PDep reaction: PDepNetwork #189 + Flux pairs: C6H7O(1912), H_rad(19); C6H7O(1912), C6H6O(1445); +- equation: 2BF(1) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 431 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.17, 0.7439, -0.1429, 0.01] + - [33.52, 0.7629, -0.02715, -0.0278] + - [-0.4246, 0.3937, 0.02682, -0.02025] + - [-0.2306, 0.05252, 0.0543, -4.491e-03] + - [-0.05457, -0.05499, 0.02568, 8.159e-03] + - [0.01245, -0.0509, -1.497e-03, 9.07e-03] + note: |- + Reaction index: Chemkin #431; RMG #6273 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), CHCHO(145); 2BF(1), C#CCCCC(1348); +- equation: NC3H7(175) + C5H5O(1326) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 432 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.193, -0.351, -0.1484, -0.02353] + - [11.25, 0.4643, 0.1829, 0.01859] + - [-0.1337, -0.07441, -7.304e-03, 0.01654] + - [-0.09012, -0.05864, -0.03365, -9.988e-03] + - [-0.03113, 9.061e-03, -1.14e-03, -5.152e-03] + - [-7.765e-03, 0.01166, 7.057e-03, 2.313e-03] + note: |- + Reaction index: Chemkin #432; RMG #9067 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C#CCCCC(1348); NC3H7(175), CHCHO(145); +- equation: C8H12O(1334) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 433 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.13, 0.854, -0.1665, 0.01907] + - [19.23, 0.9198, -0.01064, -0.05177] + - [-0.4658, 0.2259, 0.09379, -0.01706] + - [-0.1819, -0.04929, 0.0479, 0.01766] + - [-0.06047, -0.0497, -4.663e-03, 0.01436] + - [-0.0354, 1.845e-03, -0.01268, -6.602e-04] + note: |- + Reaction index: Chemkin #433; RMG #9365 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), CHCHO(145); C8H12O(1334), C#CCCCC(1348); +- equation: C8H12O(1300) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 434 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.265, 2.0, -4.711e-05, 6.39e-06] + - [9.112, 1.643e-04, 1.482e-05, -2.472e-05] + - [-0.05772, 7.169e-05, 5.017e-05, 1.691e-05] + - [-0.01541, -3.267e-05, -2.213e-06, 1.051e-05] + - [-5.561e-03, -3.147e-05, -2.128e-05, -8.639e-06] + - [-1.992e-03, -1.98e-06, -5.549e-06, -6.019e-06] + note: |- + Reaction index: Chemkin #434; RMG #9533 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), CHCHO(145); C8H12O(1300), C#CCCCC(1348); +- equation: C8H12O(1732) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 435 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.4735, 1.174, -0.1866, 9.047e-03] + - [4.884, 0.8838, 0.1082, -0.05597] + - [0.3449, 0.01217, 0.08682, 0.02138] + - [-0.05285, -0.1182, -0.01884, 0.02007] + - [-0.01433, -0.02373, -0.02741, -6.129e-03] + - [0.01314, 0.02242, 3.155e-04, -7.558e-03] + note: |- + Reaction index: Chemkin #435; RMG #10824 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), CHCHO(145); C8H12O(1732), C#CCCCC(1348); +- equation: C8H12O(1825) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 436 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.79, 0.6445, -0.3891, -0.02181] + - [19.26, 1.338, 0.2451, -0.06157] + - [-0.03596, 0.03118, 0.1146, 0.03925] + - [-0.222, -0.1156, -0.01021, 0.02446] + - [-0.1599, 4.061e-04, -0.01499, -1.65e-03] + - [-0.08105, 0.03316, 5.369e-03, -4.115e-03] + note: |- + Reaction index: Chemkin #436; RMG #11483 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), CHCHO(145); C8H12O(1825), C#CCCCC(1348); +- equation: C8H12O(1354) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 437 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.95, 0.9303, -0.2888, 2.594e-03] + - [13.64, 1.099, 0.1687, -0.08778] + - [-0.05722, 0.02914, 0.1265, 0.06226] + - [-0.2098, -0.1325, -0.03068, 0.01387] + - [-0.06164, -4.077e-03, -0.01969, -7.566e-03] + - [-2.263e-03, 0.03499, 0.01, -1.549e-03] + note: |- + Reaction index: Chemkin #437; RMG #12163 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), CHCHO(145); C8H12O(1354), C#CCCCC(1348); +- equation: C8H12O(1339) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 438 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.88, 0.3507, -0.09546, 0.01788] + - [26.94, 0.551, -0.114, 6.579e-03] + - [-0.1374, 0.3117, -0.01504, -0.01892] + - [-0.1635, 0.1426, 0.02935, -0.01901] + - [-0.1342, 0.06962, 0.02457, -6.481e-03] + - [-0.09153, 0.04335, 8.523e-03, 1.787e-03] + note: |- + Reaction index: Chemkin #438; RMG #14844 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), CHCHO(145); C8H12O(1339), C#CCCCC(1348); +- equation: C8H12O(1363) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 439 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.44, 0.2406, -0.07899, 0.01391] + - [24.98, 0.4103, -0.1217, 0.01518] + - [0.03331, 0.2623, -0.05322, -4.628e-03] + - [-0.07296, 0.1286, -1.408e-03, -0.01424] + - [-0.06933, 0.05388, 0.01591, -0.01122] + - [-0.04317, 0.02752, 0.01124, -3.835e-03] + note: |- + Reaction index: Chemkin #439; RMG #16704 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), CHCHO(145); C8H12O(1363), C#CCCCC(1348); +- equation: H_rad(19) + CHCHO(145) <=> H_rad(19) + CH2CO(107) # Reaction 440 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #440; RMG #3434 + Library reaction: NOx2018 + Flux pairs: CHCHO(145), CH2CO(107); H_rad(19), H_rad(19); +- equation: CHCHO(145) <=> CH2CO(107) # Reaction 441 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.145, 1.858, -0.08541, -0.03492] + - [1.309, 0.1074, 0.05972, 0.02176] + - [-0.05688, 6.122e-04, 6.715e-04, 1.806e-03] + - [-0.02009, 3.067e-03, 5.437e-04, 1.993e-04] + - [-0.03117, 4.75e-03, 1.761e-03, 6.834e-04] + - [-0.03187, 3.205e-03, 1.199e-03, 5.84e-04] + note: |- + Reaction index: Chemkin #441; RMG #17258 + PDep reaction: PDepNetwork #190 + Flux pairs: CHCHO(145), CH2CO(107); +- equation: hydroperoxyl(17) + hcch(101) <=> OH(18) + CH2CO(107) # Reaction 442 + rate-constant: {A: 6.03e+09, b: 0.0, Ea: 7.949} + note: |- + Reaction index: Chemkin #442; RMG #469 + Library reaction: CurranPentane + Flux pairs: hcch(101), CH2CO(107); hydroperoxyl(17), OH(18); +- equation: OH(18) + hcch(101) <=> H_rad(19) + CH2CO(107) # Reaction 443 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1578.0, b: 2.56, Ea: -0.845} + - {P: 0.025 atm, A: 1.518e+04, b: 2.28, Ea: -0.292} + - {P: 0.1 atm, A: 3.017e+05, b: 1.92, Ea: 0.598} + - {P: 1.0 atm, A: 7.528e+06, b: 1.55, Ea: 2.106} + - {P: 10.0 atm, A: 5.101e+06, b: 1.65, Ea: 3.4} + - {P: 100.0 atm, A: 1.457e+04, b: 2.45, Ea: 4.477} + note: |- + Reaction index: Chemkin #443; RMG #472 + Library reaction: CurranPentane + Flux pairs: hcch(101), CH2CO(107); OH(18), H_rad(19); +- equation: P3-2(60) <=> hcch(101) + CH2CO(107) # Reaction 444 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 77.5} + note: |- + Reaction index: Chemkin #444; RMG #1272 + Library reaction: CurranPentane + Flux pairs: P3-2(60), hcch(101); P3-2(60), CH2CO(107); +- equation: hydroperoxyl(17) + hcch(101) <=> OH(18) + CHCHO(145) # Reaction 445 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.5e+09, b: 0.91, Ea: 18.5} + - {P: 0.1 atm, A: 5.9e+09, b: 0.9, Ea: 18.55} + - {P: 0.316 atm, A: 6.8e+09, b: 0.88, Ea: 18.64} + - {P: 1.0 atm, A: 1.6e+10, b: 0.77, Ea: 19.04} + - {P: 3.16 atm, A: 3.5e+09, b: 0.99, Ea: 18.81} + - {P: 10.0 atm, A: 5.4e+10, b: 0.61, Ea: 20.74} + - {P: 31.6 atm, A: 3.7e+08, b: 1.23, Ea: 15.96} + - {P: 100.0 atm, A: 1.5e+11, b: 0.48, Ea: 17.73} + note: |- + Reaction index: Chemkin #445; RMG #3344 + Library reaction: NOx2018 +- equation: hydroperoxyl(17) + hcch(101) <=> OH(18) + CHCHO(145) # Reaction 446 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.4e+07, b: 1.54, Ea: 14.69} + - {P: 0.1 atm, A: 2.5e+07, b: 1.54, Ea: 14.7} + - {P: 0.316 atm, A: 2.6e+07, b: 1.54, Ea: 14.73} + - {P: 1.0 atm, A: 2.5e+07, b: 1.56, Ea: 14.79} + - {P: 3.16 atm, A: 1.5e+08, b: 1.32, Ea: 15.09} + - {P: 10.0 atm, A: 1.6e+08, b: 1.36, Ea: 15.42} + - {P: 31.6 atm, A: 1.7e+07, b: 1.59, Ea: 15.91} + - {P: 100.0 atm, A: 7.2e+06, b: 1.73, Ea: 16.02} + note: |- + Reaction index: Chemkin #446; RMG #3344 + Library reaction: NOx2018 +- equation: PB8(20) <=> hcch(101) + C6H11O(2185) # Reaction 447 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.73, -0.1785, -0.4101, -0.0376] + - [17.36, 1.385, 0.1398, 2.495e-03] + - [-0.2064, 0.3968, 0.03451, -0.01888] + - [-0.2911, 0.1296, 0.05405, -4.339e-03] + - [-0.2195, 0.04102, 0.04251, 7.738e-03] + - [-0.1254, -7.254e-03, 0.0142, 7.21e-03] + note: |- + Reaction index: Chemkin #447; RMG #12975 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), hcch(101); PB8(20), C6H11O(2185); +- equation: PB9(21) <=> hcch(101) + C6H11O(2185) # Reaction 448 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.192, 0.396, -0.2072, -0.02437] + - [11.98, 1.01, 0.03986, 0.01626] + - [-0.584, 0.3918, 0.01527, -0.02599] + - [-0.438, 0.1503, 0.05117, -0.01037] + - [-0.2729, 0.02344, 0.04123, 8.163e-03] + - [-0.1161, -0.02764, 0.01282, 9.134e-03] + note: |- + Reaction index: Chemkin #448; RMG #13002 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), hcch(101); PB9(21), C6H11O(2185); +- equation: H_rad(19) + 2BF(1) <=> hcch(101) + C6H11O(2185) # Reaction 449 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.939, -1.425, -0.1993, -0.01756] + - [7.254, 1.118, 0.06283, 7.773e-03] + - [-0.279, 0.3325, 0.04867, -0.02715] + - [-0.2329, 0.05057, 0.06364, 3.092e-03] + - [-0.09113, -0.04477, 0.02734, 0.01799] + - [-0.02691, -0.04807, -5.921e-03, 9.269e-03] + note: |- + Reaction index: Chemkin #449; RMG #13029 + PDep reaction: PDepNetwork #114 + Flux pairs: 2BF(1), C6H11O(2185); H_rad(19), hcch(101); +- equation: C8H13O(1572) <=> hcch(101) + C6H11O(2185) # Reaction 450 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.334, 0.6793, -0.09242, 0.01771] + - [7.246, 0.8391, -0.07326, -0.02387] + - [-0.5926, 0.4407, 0.05926, -0.02741] + - [-0.3158, 0.1009, 0.06259, -4.677e-04] + - [-0.1208, -0.02733, 0.02928, 0.01057] + - [-0.03195, -0.04373, 3.665e-03, 9.623e-03] + note: |- + Reaction index: Chemkin #450; RMG #13053 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), hcch(101); C8H13O(1572), C6H11O(2185); +- equation: C6H11O(2185) <=> CH2CO(107) + PC4H9(264) # Reaction 451 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.692, 0.4181, -0.1701, 0.03849] + - [14.76, 0.4454, -0.1169, -0.01081] + - [-0.2039, 0.1885, -4.514e-03, -0.03051] + - [-0.1381, 0.1223, 2.0e-03, -0.01718] + - [-0.0947, 0.0923, -2.332e-03, -8.866e-03] + - [-0.05272, 0.04716, 4.811e-03, -5.827e-03] + note: |- + Reaction index: Chemkin #451; RMG #18037 + PDep reaction: PDepNetwork #207 + Flux pairs: C6H11O(2185), CH2CO(107); C6H11O(2185), PC4H9(264); +- equation: C6H7O(1325) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1) # Reaction 452 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #452; RMG #18220 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1) # Reaction 453 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #453; RMG #18222 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1325) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1) # Reaction 454 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #454; RMG #18226 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1) # Reaction 455 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #455; RMG #18228 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1325) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1) # Reaction 456 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #456; RMG #18232 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1) # Reaction 457 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #457; RMG #18234 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1325) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1) # Reaction 458 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #458; RMG #18238 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1) # Reaction 459 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #459; RMG #18240 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1325) + C8H11O(10) <=> C6H6O(1445) + 2BF(1) # Reaction 460 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #460; RMG #18244 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C8H11O(10) <=> C6H6O(1445) + 2BF(1) # Reaction 461 + rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 2.851} + note: |- + Reaction index: Chemkin #461; RMG #18246 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1325) + C8H11O(12) <=> C6H6O(1445) + 2BF(1) # Reaction 462 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #462; RMG #18250 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C8H11O(12) <=> C6H6O(1445) + 2BF(1) # Reaction 463 + rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 2.833} + note: |- + Reaction index: Chemkin #463; RMG #18252 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1325) + C8H11O(14) <=> C6H6O(1445) + 2BF(1) # Reaction 464 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #464; RMG #18256 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C8H11O(14) <=> C6H6O(1445) + 2BF(1) # Reaction 465 + rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 2.896} + note: |- + Reaction index: Chemkin #465; RMG #18258 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: CdCCdCCJdO(406) <=> C5H5O(1326) # Reaction 466 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.746, -1.053, -0.3048, 0.04362] + - [13.2, 1.314, -0.3256, -8.066e-03] + - [-0.1247, 0.5704, -0.05395, -0.04589] + - [-0.01255, 0.1497, 0.03159, -0.0213] + - [0.03031, 0.01113, 0.02121, 2.267e-03] + - [4.939e-04, -8.183e-03, 2.199e-03, 6.418e-03] + note: |- + Reaction index: Chemkin #466; RMG #18671 + PDep reaction: PDepNetwork #211 + Flux pairs: CdCCdCCJdO(406), C5H5O(1326); +- equation: C5H5O(1347) <=> CdCCdCCJdO(406) # Reaction 467 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.2469, 0.6217, -0.1179, 0.04788] + - [7.613, 0.414, -0.1788, 0.02214] + - [-0.23, 0.2269, -0.0281, -8.04e-03] + - [-0.2022, 0.1321, 3.555e-03, -5.344e-03] + - [-0.1118, 0.0689, 2.244e-03, -9.895e-03] + - [-0.03899, 0.02735, 4.575e-03, -7.183e-03] + note: |- + Reaction index: Chemkin #467; RMG #12524 + PDep reaction: PDepNetwork #119 + Flux pairs: C5H5O(1347), CdCCdCCJdO(406); +- equation: 2BF(1) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 468 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.59, -1.412, -0.2317, 4.709e-03] + - [31.35, 1.081, -0.3067, -0.02186] + - [0.3952, 0.7624, -5.934e-03, -0.05133] + - [-0.4747, 0.292, 0.1507, -0.01539] + - [-0.2449, -0.04432, 0.0848, 0.03276] + - [9.072e-03, -0.08422, -0.0335, 0.02252] + note: |- + Reaction index: Chemkin #468; RMG #14535 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), NC3H7(175); 2BF(1), CdCCdCCJdO(406); +- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 469 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.114, -2.475, -0.1806, 0.01882] + - [8.588, 1.583, -0.02697, -0.01392] + - [0.02612, 0.2177, 0.0396, 3.806e-03] + - [-0.3485, 7.264e-03, -0.02481, -0.01018] + - [-0.1251, 0.08883, 3.568e-03, -0.02002] + - [-0.02292, 0.07313, 0.02664, -3.11e-03] + note: |- + Reaction index: Chemkin #469; RMG #14566 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), CdCCdCCJdO(406); NC3H7(175), NC3H7(175); +- equation: C8H12O(1334) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 470 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.33, -0.9797, -0.2103, -6.394e-03] + - [17.43, 1.541, -0.2065, -0.0208] + - [0.4658, 0.5928, 0.09018, -0.0105] + - [-0.4058, 5.161e-03, 0.1098, 8.647e-03] + - [-0.2063, -0.05069, -7.544e-03, 3.407e-03] + - [-8.709e-03, 0.06582, -0.03166, -8.323e-03] + note: |- + Reaction index: Chemkin #470; RMG #14600 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), CdCCdCCJdO(406); +- equation: C8H12O(1300) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 471 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.71, 0.3511, -0.07678, 9.817e-03] + - [5.649, 0.5984, -0.1095, 6.449e-03] + - [0.3092, 0.3759, -0.02589, -0.01376] + - [-0.2578, 0.1782, 0.02785, -0.0186] + - [-0.1519, 0.07053, 0.03325, -8.934e-03] + - [-0.04052, 0.03102, 0.01605, 1.257e-03] + note: |- + Reaction index: Chemkin #471; RMG #14634 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), CdCCdCCJdO(406); +- equation: C8H12O(1732) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 472 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.022, 0.0477, -0.2875, -0.02897] + - [3.108, 1.169, 0.05116, 4.902e-03] + - [0.2556, 0.3272, 0.01011, -2.848e-03] + - [-0.2824, 0.1021, 0.0402, -0.02213] + - [-0.1567, 0.04982, 0.04319, -2.687e-03] + - [-0.04336, 0.02369, 0.01315, 9.225e-03] + note: |- + Reaction index: Chemkin #472; RMG #14668 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), CdCCdCCJdO(406); +- equation: C8H12O(1825) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 473 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.9, -0.9218, -0.2938, -0.01453] + - [13.15, 1.405, -0.02774, -0.01513] + - [0.03324, 0.358, 0.07145, 4.372e-04] + - [-0.2861, 0.0845, 0.02337, 0.01482] + - [-0.1956, 0.07291, -2.401e-03, -3.424e-03] + - [-0.08533, 0.05744, 6.034e-03, -7.892e-03] + note: |- + Reaction index: Chemkin #473; RMG #14702 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), CdCCdCCJdO(406); +- equation: C8H12O(1354) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 474 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.108, 0.3256, -0.07269, 9.848e-03] + - [7.769, 0.5606, -0.1068, 7.923e-03] + - [0.2401, 0.3628, -0.03143, -0.01115] + - [-0.2512, 0.1812, 0.02044, -0.0174] + - [-0.1486, 0.07671, 0.02963, -9.854e-03] + - [-0.03832, 0.03483, 0.01617, -2.335e-04] + note: |- + Reaction index: Chemkin #474; RMG #14735 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), CdCCdCCJdO(406); +- equation: C8H12O(1339) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 475 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.74, 0.1759, -0.05106, 9.763e-03] + - [19.38, 0.3151, -0.08412, 0.01299] + - [-0.2525, 0.2314, -0.0461, 6.79e-04] + - [-0.1633, 0.1454, -0.01277, -7.404e-03] + - [-0.1061, 0.08392, 3.602e-03, -7.932e-03] + - [-0.0694, 0.04837, 6.392e-03, -4.298e-03] + note: |- + Reaction index: Chemkin #475; RMG #14786 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), CdCCdCCJdO(406); +- equation: C5H5O(2020) <=> CdCCdCCJdO(406) # Reaction 476 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.046, 0.6444, -0.1715, 0.02606] + - [6.185, 0.8455, -0.1969, -5.725e-03] + - [-0.4007, 0.349, -0.03672, -0.02991] + - [-0.1103, 0.09733, 0.01012, -0.0156] + - [-0.05592, 0.03497, 8.997e-03, -1.586e-03] + - [-0.05451, 0.02461, 4.059e-03, 2.219e-03] + note: |- + Reaction index: Chemkin #476; RMG #15158 + PDep reaction: PDepNetwork #127 + Flux pairs: C5H5O(2020), CdCCdCCJdO(406); +- equation: C8H12O(1363) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 477 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.48, -1.532, -0.1218, 0.02171] + - [21.22, 0.8009, -0.185, 0.02543] + - [0.4222, 0.5071, -0.0687, -5.246e-03] + - [-0.253, 0.2391, 0.01507, -0.01866] + - [-0.1639, 0.08978, 0.0351, -0.01185] + - [-0.04575, 0.03761, 0.01897, -4.861e-04] + note: |- + Reaction index: Chemkin #477; RMG #16930 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), CdCCdCCJdO(406); +- equation: OH(18) + 2BF(1) <=> C8H13O2(2658) # Reaction 478 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.71, 0.3637, -0.06527, -1.047e-03] + - [-0.3936, 0.6175, -0.09588, -7.238e-03] + - [-0.3584, 0.3866, -0.03291, -0.01229] + - [-0.2152, 0.1865, 6.079e-03, -9.478e-03] + - [-0.1106, 0.07295, 0.01473, -3.696e-03] + - [-0.05138, 0.02178, 0.01135, -4.475e-04] + note: |- + Reaction index: Chemkin #478; RMG #17601 + PDep reaction: PDepNetwork #183 + Flux pairs: OH(18), C8H13O2(2658); 2BF(1), C8H13O2(2658); +- equation: CH2CHO(73) (+M) <=> H_rad(19) + CH2CO(107) (+M) # Reaction 479 + type: falloff + low-P-rate-constant: {A: 6.0e+29, b: -3.8, Ea: 43.424} + high-P-rate-constant: {A: 1.43e+15, b: -0.15, Ea: 45.6} + Troe: {A: 0.985, T3: 393.0, T1: 9.8e+09, T2: 5.0e+09} + note: |- + Reaction index: Chemkin #479; RMG #383 + Library reaction: CurranPentane + Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CH2CO(107); +- equation: O2(16) + CH2CHO(73) <=> hydroperoxyl(17) + CH2CO(107) # Reaction 480 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 23.73} + - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 27.37} + - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 23.8} + - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 25.29} + note: |- + Reaction index: Chemkin #480; RMG #386 + Library reaction: CurranPentane + Flux pairs: CH2CHO(73), CH2CO(107); O2(16), hydroperoxyl(17); +- equation: PB10(22) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 481 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.516, 0.4259, -0.4034, -0.02408] + - [14.93, 0.9573, 0.09571, -0.03665] + - [-0.6248, 0.3825, 0.1286, -0.01247] + - [-0.4269, 0.1243, 0.0702, 0.01106] + - [-0.1763, -2.424e-03, 0.0211, 0.01302] + - [-0.0481, -0.0327, -4.654e-04, 7.244e-03] + note: |- + Reaction index: Chemkin #481; RMG #13481 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), CH2CHO(73); PB10(22), C#CCCCC(1348); +- equation: H_rad(19) + 2BF(1) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 482 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.223, -1.414, -0.372, -0.02528] + - [9.572, 1.022, 0.1316, -0.03363] + - [-0.06296, 0.3241, 0.1394, -9.427e-04] + - [-0.1533, 0.068, 0.06424, 0.0204] + - [-0.1103, -0.02739, 8.706e-03, 0.01473] + - [-0.05696, -0.03781, -0.01036, 4.508e-03] + note: |- + Reaction index: Chemkin #482; RMG #15879 + PDep reaction: PDepNetwork #116 + Flux pairs: 2BF(1), C#CCCCC(1348); H_rad(19), CH2CHO(73); +- equation: C8H13O(1583) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 483 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.399, 0.8786, -0.2019, 0.0271] + - [8.701, 0.7687, 5.005e-03, -0.05987] + - [-0.3664, 0.2476, 0.08483, -0.02011] + - [-0.225, 0.0601, 0.05154, 0.01079] + - [-0.1134, 9.551e-04, 0.02079, 0.01351] + - [-0.04977, -0.01269, 4.009e-03, 7.744e-03] + note: |- + Reaction index: Chemkin #483; RMG #15905 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), CH2CHO(73); C8H13O(1583), C#CCCCC(1348); +- equation: hydroperoxyl(17) + CHCHO(145) <=> O2(16) + CH2CHO(73) # Reaction 484 + rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637} + note: |- + Reaction index: Chemkin #484; RMG #18991 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); CHCHO(145), CH2CHO(73); + Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: CH2CHO(73) <=> H_rad(19) + CHCHO(145) # Reaction 485 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.77, 1.171, -0.2514, 0.01069] + - [26.16, 0.4727, 0.05759, -0.06164] + - [-0.2428, 0.1388, 0.05713, -3.347e-03] + - [-0.1186, 0.0305, 0.02423, 8.522e-03] + - [-0.04286, -1.247e-03, 5.84e-03, 5.78e-03] + - [-9.972e-03, -6.762e-03, -8.204e-04, 2.096e-03] + note: |- + Reaction index: Chemkin #485; RMG #18993 + PDep reaction: PDepNetwork #216 + Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CHCHO(145); +- equation: H_rad(19) + H_rad(19) + M <=> H2(23) + M # Reaction 486 + type: three-body + rate-constant: {A: 7.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {N2: 0.0, H_rad(19): 0.0, H2(23): 0.0, O2(16): 0.0, H2O(27): 14.3} + note: |- + Reaction index: Chemkin #486; RMG #1 + Library reaction: primaryH2O2 + Flux pairs: H_rad(19), H2(23); H_rad(19), H2(23); +- equation: O2(16) + H_rad(19) + H_rad(19) <=> O2(16) + H2(23) # Reaction 487 + rate-constant: {A: 8.8e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #487; RMG #2 + Library reaction: primaryH2O2 + Flux pairs: O2(16), O2(16); H_rad(19), H2(23); H_rad(19), H2(23); +- equation: H_rad(19) + H_rad(19) + H2(23) <=> H2(23) + H2(23) # Reaction 488 + rate-constant: {A: 1.0e+17, b: -0.6, Ea: 0.0} + note: |- + Reaction index: Chemkin #488; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: H2(23), H2(23); H_rad(19), H2(23); H_rad(19), H2(23); +- equation: N2 + H_rad(19) + H_rad(19) <=> N2 + H2(23) # Reaction 489 + rate-constant: {A: 5.4e+18, b: -1.3, Ea: 0.0} + note: |- + Reaction index: Chemkin #489; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: N2, N2; H_rad(19), H2(23); H_rad(19), H2(23); +- equation: H_rad(19) + H_rad(19) + H_rad(19) <=> H_rad(19) + H2(23) # Reaction 490 + rate-constant: {A: 3.2e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #490; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: H_rad(19), H2(23); H_rad(19), H_rad(19); H_rad(19), H_rad(19); +- equation: O2(16) + H2(23) <=> H_rad(19) + hydroperoxyl(17) # Reaction 491 + rate-constant: {A: 7.4e+05, b: 2.43, Ea: 53.5} + note: |- + Reaction index: Chemkin #491; RMG #32 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H2(23), H_rad(19); +- equation: O2(16) + H2(23) <=> OH(18) + OH(18) # Reaction 492 + rate-constant: {A: 2.04e+12, b: 0.44, Ea: 69.155} + note: |- + Reaction index: Chemkin #492; RMG #45 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH(18); H2(23), OH(18); +- equation: O2(16) + O2(16) + H2(23) <=> hydroperoxyl(17) + hydroperoxyl(17) # Reaction 493 + rate-constant: {A: 2.0e+17, b: 0.0, Ea: 25.83} + note: |- + Reaction index: Chemkin #493; RMG #47 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H2(23), hydroperoxyl(17); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_0(2) # Reaction 494 + rate-constant: {A: 5.16141e+06, b: 2.427, Ea: 10.038} + note: |- + Reaction index: Chemkin #494; RMG #51 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(23); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_1(4) # Reaction 495 + rate-constant: {A: 3.14855e+06, b: 2.326, Ea: 7.471} + note: |- + Reaction index: Chemkin #495; RMG #53 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(23); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_2(6) # Reaction 496 + rate-constant: {A: 1.89638e+06, b: 2.379, Ea: 8.019} + note: |- + Reaction index: Chemkin #496; RMG #54 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(23); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_3(8) # Reaction 497 + rate-constant: {A: 5.77896e+05, b: 2.329, Ea: 4.736} + note: |- + Reaction index: Chemkin #497; RMG #56 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); H_rad(19), H2(23); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(10) # Reaction 498 + rate-constant: {A: 1.66097e+09, b: 1.752, Ea: 21.928} + note: |- + Reaction index: Chemkin #498; RMG #57 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), C8H11O(10); H_rad(19), H2(23); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(12) # Reaction 499 + rate-constant: {A: 1.35339e+09, b: 1.754, Ea: 21.961} + note: |- + Reaction index: Chemkin #499; RMG #59 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), C8H11O(12); H_rad(19), H2(23); +- equation: H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(14) # Reaction 500 + rate-constant: {A: 9.87238e+08, b: 1.833, Ea: 22.2} + note: |- + Reaction index: Chemkin #500; RMG #61 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), C8H11O(14); H_rad(19), H2(23); +- equation: OH(18) + R1_44(40) <=> H2(23) + CH2O(86) # Reaction 501 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.502e+05, b: 1.441, Ea: -3.244} + - {P: 0.1 atm, A: 8.854e+05, b: 1.327, Ea: -2.975} + - {P: 1.0 atm, A: 1.65e+07, b: 0.973, Ea: -2.01} + - {P: 10.0 atm, A: 5.374e+09, b: 0.287, Ea: 0.28} + - {P: 100.0 atm, A: 9.494e+18, b: -2.199, Ea: 9.769} + note: |- + Reaction index: Chemkin #501; RMG #249 + Library reaction: CurranPentane + Flux pairs: R1_44(40), CH2O(86); OH(18), H2(23); +- equation: H_rad(19) + C2H5(127) <=> H2(23) + C2H4(103) # Reaction 502 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #502; RMG #321 + Library reaction: CurranPentane + Flux pairs: C2H5(127), C2H4(103); H_rad(19), H2(23); +- equation: H2(23) + NC3H7O2(178) <=> H_rad(19) + NC3H7O2H(179) # Reaction 503 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 26.03} + note: |- + Reaction index: Chemkin #503; RMG #1035 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2(23), H_rad(19); +- equation: H_rad(19) + CH2CHO(73) <=> H2(23) + CH2CO(107) # Reaction 504 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #504; RMG #3270 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(73), CH2CO(107); H_rad(19), H2(23); +- equation: H_rad(19) + IC3H7(176) <=> H2(23) + C3H6(177) # Reaction 505 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #505; RMG #4310 + Library reaction: JetSurF2.0 + Flux pairs: IC3H7(176), C3H6(177); H_rad(19), H2(23); +- equation: H_rad(19) + NC3H7(175) <=> H2(23) + C3H6(177) # Reaction 506 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #506; RMG #4315 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(175), C3H6(177); H_rad(19), H2(23); +- equation: H2(23) + CO(108) (+M) <=> CH2O(86) (+M) # Reaction 507 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84.348} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79.6} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {P1_44(41): 2.0, H2O(27): 6.0, H2(23): 2.0, CO(108): 1.5} + note: |- + Reaction index: Chemkin #507; RMG #187 + Library reaction: CurranPentane + Flux pairs: H2(23), CH2O(86); CO(108), CH2O(86); +- equation: CH2CHO(73) (+M) <=> CO(108) + R1_44(40) (+M) # Reaction 508 + type: falloff + low-P-rate-constant: {A: 9.52e+33, b: -5.07, Ea: 41.3} + high-P-rate-constant: {A: 2.93e+12, b: 0.29, Ea: 40.3} + Troe: {A: 7.13e-17, T3: 1150.0, T1: 4.99e+09, T2: 1.79e+09} + note: |- + Reaction index: Chemkin #508; RMG #384 + Library reaction: CurranPentane + Flux pairs: CH2CHO(73), CO(108); CH2CHO(73), R1_44(40); +- equation: O2(16) + CH2CHO(73) => OH(18) + CO(108) + CH2O(86) # Reaction 509 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.68e+17, b: -1.84, Ea: 6.53} + - {P: 0.1 atm, A: 1.52e+20, b: -2.58, Ea: 8.98} + - {P: 1.0 atm, A: 1.65e+19, b: -2.22, Ea: 10.34} + - {P: 10.0 atm, A: 8.953e+13, b: -0.6, Ea: 10.12} + note: |- + Reaction index: Chemkin #509; RMG #387 + Library reaction: CurranPentane + Flux pairs: CH2CHO(73), CH2O(86); O2(16), OH(18); O2(16), CO(108); +- equation: H_rad(19) + CH2CO(107) <=> CO(108) + R1_44(40) # Reaction 510 + rate-constant: {A: 7.704e+13, b: -0.171, Ea: 4.183} + note: |- + Reaction index: Chemkin #510; RMG #396 + Library reaction: CurranPentane + Flux pairs: CH2CO(107), CO(108); H_rad(19), R1_44(40); +- equation: R1_44(40) + CH2CO(107) <=> CO(108) + C2H5(127) # Reaction 511 + rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9.468} + note: |- + Reaction index: Chemkin #511; RMG #401 + Library reaction: CurranPentane + Flux pairs: CH2CO(107), C2H5(127); R1_44(40), CO(108); +- equation: OH(18) + hcch(101) <=> CO(108) + R1_44(40) # Reaction 512 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.757e+05, b: 1.68, Ea: -0.33} + - {P: 0.025 atm, A: 4.372e+06, b: 1.4, Ea: 0.227} + - {P: 0.1 atm, A: 7.648e+07, b: 1.05, Ea: 1.115} + - {P: 1.0 atm, A: 1.277e+09, b: 0.73, Ea: 2.579} + - {P: 10.0 atm, A: 4.312e+08, b: 0.92, Ea: 3.736} + - {P: 100.0 atm, A: 8.25e+05, b: 1.77, Ea: 4.697} + note: |- + Reaction index: Chemkin #512; RMG #473 + Library reaction: CurranPentane + Flux pairs: hcch(101), CO(108); OH(18), R1_44(40); +- equation: H_rad(19) + CH2O(86) <=> H_rad(19) + H2(23) + CO(108) # Reaction 513 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.2e+08, b: 1.903, Ea: 11.733} + - {P: 1.0 atm, A: 5.1e+07, b: 2.182, Ea: 11.524} + - {P: 10.0 atm, A: 1.1e+09, b: 1.812, Ea: 13.163} + note: |- + Reaction index: Chemkin #513; RMG #3295 + Library reaction: NOx2018 + Flux pairs: CH2O(86), CO(108); H_rad(19), H_rad(19); H_rad(19), H2(23); +- equation: O2(16) + CH2O(86) <=> H_rad(19) + hydroperoxyl(17) + CO(108) # Reaction 514 + rate-constant: {A: 1.4e+15, b: 0.027, Ea: 56.388} + note: |- + Reaction index: Chemkin #514; RMG #3299 + Library reaction: NOx2018 + Flux pairs: CH2O(86), CO(108); O2(16), H_rad(19); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86) # Reaction 515 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.1e+13, b: -1.17, Ea: 13.75} + - {P: 0.1 atm, A: 9.9, b: 2.64, Ea: 7.253} + - {P: 0.316 atm, A: 6.1e-06, b: 4.34, Ea: 4.525} + - {P: 1.0 atm, A: 7.8e+102, b: -24.18, Ea: 138.6} + - {P: 3.16 atm, A: 1.2e+16, b: -1.75, Ea: 15.18} + - {P: 10.0 atm, A: 1.7e+36, b: -7.77, Ea: 26.97} + - {P: 31.6 atm, A: 4.1e+28, b: -5.3, Ea: 25.13} + - {P: 100.0 atm, A: 5.8e+16, b: -1.7, Ea: 20.03} + note: |- + Reaction index: Chemkin #515; RMG #3348 + Library reaction: NOx2018 +- equation: hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86) # Reaction 516 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 20.0, b: 2.56, Ea: 7.382} + - {P: 0.1 atm, A: 3.6e+13, b: -1.05, Ea: 13.52} + - {P: 0.316 atm, A: 1.6e+10, b: 0.0, Ea: 11.72} + - {P: 1.0 atm, A: 1.9e+08, b: 0.6, Ea: 10.85} + - {P: 3.16 atm, A: 8.3, b: 2.69, Ea: 8.025} + - {P: 10.0 atm, A: 2.3e+07, b: 0.91, Ea: 11.71} + - {P: 31.6 atm, A: 4.2e+04, b: 1.7, Ea: 11.25} + - {P: 100.0 atm, A: 1.0e-05, b: 4.31, Ea: 6.829} + note: |- + Reaction index: Chemkin #516; RMG #3348 + Library reaction: NOx2018 +- equation: H_rad(19) + CH2CHO(73) <=> H_rad(19) + CO(108) + R1_44(40) # Reaction 517 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.1e+27, b: -3.408, Ea: 23.047} + - {P: 0.1 atm, A: 1.5e+28, b: -3.716, Ea: 23.989} + - {P: 1.0 atm, A: 1.1e+32, b: -4.773, Ea: 27.62} + - {P: 10.0 atm, A: 1.7e+35, b: -5.573, Ea: 32.381} + - {P: 100.0 atm, A: 4.5e+30, b: -4.166, Ea: 33.356} + note: |- + Reaction index: Chemkin #517; RMG #3425 + Library reaction: NOx2018 + Flux pairs: CH2CHO(73), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); +- equation: H_rad(19) + PB8(20) <=> H2(23) + 2BF(1) # Reaction 518 + rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #518; RMG #19001 + Template reaction: Disproportionation + Flux pairs: H_rad(19), H2(23); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +- equation: H_rad(19) + PB9(21) <=> H2(23) + 2BF(1) # Reaction 519 + rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #519; RMG #19002 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + PB10(22) <=> H2(23) + 2BF(1) # Reaction 520 + rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #520; RMG #19003 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + 2BF(1) <=> C8H13O2(2841) # Reaction 521 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.52, -7.614e-03, -5.261e-03, -2.913e-03] + - [27.82, 0.01029, 7.099e-03, 3.917e-03] + - [0.332, -2.808e-03, -1.919e-03, -1.039e-03] + - [0.01823, -1.712e-04, -1.282e-04, -8.175e-05] + - [-0.01099, 3.047e-04, 2.1e-04, 1.157e-04] + - [-5.254e-03, -1.586e-04, -1.072e-04, -5.682e-05] + note: |- + Reaction index: Chemkin #521; RMG #17552 + PDep reaction: PDepNetwork #184 + Flux pairs: OH(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); +- equation: OH(18) + 2BF(1) <=> C8H13O2(2841) # Reaction 522 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.66, -1.01, -0.1955, 7.647e-03] + - [2.055, 1.301, -0.1668, -0.02219] + - [-0.3445, 0.5422, -7.862e-03, -0.01969] + - [-0.2551, 0.2179, 0.01613, -9.214e-03] + - [-0.1026, 0.1165, 0.01193, -6.305e-03] + - [-0.06784, 0.05363, 0.01333, -4.187e-03] + note: |- + Reaction index: Chemkin #522; RMG #17607 + PDep reaction: PDepNetwork #183 + Flux pairs: OH(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); +- equation: C8H13O2(2658) <=> C8H13O2(2841) # Reaction 523 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.2018, 0.6174, -0.1359, 9.752e-03] + - [10.41, 0.9701, -0.171, -4.892e-03] + - [-0.819, 0.5565, -0.052, -0.01725] + - [-0.438, 0.2818, -5.47e-03, -0.01054] + - [-0.2397, 0.1452, 1.44e-03, -3.687e-03] + - [-0.1217, 0.06962, 4.215e-03, -2.049e-03] + note: |- + Reaction index: Chemkin #523; RMG #18849 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), C8H13O2(2841); +- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(3210) # Reaction 524 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.578, -0.3391, -0.3034, 1.396e-03] + - [16.11, 1.226, -0.0322, -0.03316] + - [-0.2839, 0.4109, 0.02349, -0.0155] + - [-0.2303, 0.1675, 0.03372, -0.01508] + - [-0.1093, 0.1005, 0.02814, -6.7e-03] + - [-0.07156, 0.03543, 0.02009, 4.462e-04] + note: |- + Reaction index: Chemkin #524; RMG #18963 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3210); +- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(3210) # Reaction 525 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.756, -1.98, -0.2709, 1.594e-03] + - [7.171, 1.21, -0.0211, -0.03227] + - [0.09176, 0.3414, 0.04506, -0.01589] + - [-0.05619, 0.1141, 0.0488, -0.01664] + - [0.02613, 0.06944, 0.03174, -2.068e-03] + - [-0.01785, 0.02261, 0.0172, 5.696e-03] + note: |- + Reaction index: Chemkin #525; RMG #19046 + PDep reaction: PDepNetwork #183 + Flux pairs: 2BF(1), C8H12O2(3210); OH(18), H_rad(19); +- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(3210) # Reaction 526 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.843, 0.3692, -0.09991, 0.01192] + - [15.62, 0.5828, -0.1243, -1.895e-03] + - [-0.3167, 0.3382, -0.0265, -0.02351] + - [-0.1908, 0.1752, 0.01367, -0.01941] + - [-0.1105, 0.09004, 0.017, -8.021e-03] + - [-0.06501, 0.03678, 0.01523, -2.017e-03] + note: |- + Reaction index: Chemkin #526; RMG #19078 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3210); +- equation: O2(16) + C8H13O2(2841) <=> hydroperoxyl(17) + C8H12O2(3210) # Reaction 527 + rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 3.316} + note: |- + Reaction index: Chemkin #527; RMG #19322 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); O2(16), hydroperoxyl(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 528 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.605} + note: |- + Reaction index: Chemkin #528; RMG #19456 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_1(4) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 529 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.724} + note: |- + Reaction index: Chemkin #529; RMG #19462 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_3(8) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 530 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.699} + note: |- + Reaction index: Chemkin #530; RMG #19468 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_0(2) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 531 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #531; RMG #19474 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C8H11O(10) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 532 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #532; RMG #19480 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(10), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O(12) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 533 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #533; RMG #19486 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(12), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O(14) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 534 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #534; RMG #19492 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(14), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C5H5O(2021) <=> C5H5O(1326) # Reaction 535 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5093, -0.8238, -0.3672, 0.04074] + - [5.493, 1.59, -0.3454, -0.0234] + - [-0.1522, 0.621, -0.02407, -0.0553] + - [-0.1553, 0.129, 0.04731, -0.01774] + - [-0.03124, -3.943e-03, 0.01991, 6.494e-03] + - [-1.527e-03, -0.01214, -1.42e-03, 6.374e-03] + note: |- + Reaction index: Chemkin #535; RMG #19806 + PDep reaction: PDepNetwork #220 + Flux pairs: C5H5O(2021), C5H5O(1326); +- equation: 2BF(1) <=> NC3H7(175) + C5H5O(2021) # Reaction 536 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.32, 0.1503, -0.543, -0.04201] + - [38.08, 1.351, 0.2524, -0.05596] + - [-0.5911, 0.3931, 0.1573, 0.01665] + - [-0.3266, -0.1075, 4.375e-03, 0.02066] + - [-0.0347, -0.08014, -0.01115, 8.599e-03] + - [0.04055, -4.53e-03, -7.18e-03, -3.299e-04] + note: |- + Reaction index: Chemkin #536; RMG #11819 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2021); +- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + C5H5O(2021) # Reaction 537 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.46, -1.11, -0.3459, -0.03669] + - [15.39, 1.193, 0.2722, -0.02446] + - [-0.1913, -0.0229, 0.07659, 0.03577] + - [-0.1053, -0.1588, -0.04312, 7.818e-03] + - [-0.04991, 9.458e-03, -0.01116, -2.161e-03] + - [-0.01086, 0.02778, 6.895e-03, -2.936e-03] + note: |- + Reaction index: Chemkin #537; RMG #11850 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C5H5O(2021); NC3H7(175), NC3H7(175); +- equation: C8H12O(1334) <=> NC3H7(175) + C5H5O(2021) # Reaction 538 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.66, 0.8934, -0.3451, -0.03711] + - [22.75, 1.103, 0.2409, -0.02718] + - [-0.1298, 0.03007, 0.07542, 0.02385] + - [-0.05067, -0.1123, -0.01206, 0.01765] + - [-4.452e-03, -0.0169, -0.01462, 9.782e-04] + - [-0.02687, 0.02427, 1.481e-03, -4.16e-03] + note: |- + Reaction index: Chemkin #538; RMG #11881 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2021); +- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(2021) # Reaction 539 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.4, 0.9973, -0.3114, -0.02626] + - [13.12, 1.068, 0.2393, -0.03464] + - [0.02428, -0.0111, 0.07282, 0.03631] + - [-0.1266, -0.1308, -0.03095, 0.01102] + - [-0.02843, -0.01245, -0.01885, -4.686e-03] + - [9.254e-03, 0.02742, 4.719e-03, -3.977e-03] + note: |- + Reaction index: Chemkin #539; RMG #11912 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2021); +- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(2021) # Reaction 540 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.704, 1.714, -0.1491, -0.0486] + - [6.903, 0.2763, 0.1256, 0.02595] + - [0.4745, -0.03063, -5.106e-03, 6.324e-03] + - [0.04952, -0.01433, -6.94e-03, -1.772e-03] + - [-0.01526, 0.01038, 5.142e-03, 1.608e-03] + - [-0.01459, 3.794e-03, 2.096e-03, 1.009e-03] + note: |- + Reaction index: Chemkin #540; RMG #11943 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2021); +- equation: C8H12O(1825) <=> NC3H7(175) + C5H5O(2021) # Reaction 541 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.99, 1.503, -0.2461, -0.07028] + - [20.06, 0.3774, 0.166, 0.02006] + - [-0.2927, 0.02151, 0.03205, 0.02263] + - [-0.1499, -3.656e-04, 2.613e-03, 6.277e-03] + - [-0.1347, 0.02259, 6.561e-03, 9.338e-04] + - [-0.08751, 0.01166, 4.422e-03, 1.539e-03] + note: |- + Reaction index: Chemkin #541; RMG #11974 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2021); +- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(2021) # Reaction 542 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.44, 2.0, -1.365e-05, -4.494e-06] + - [14.42, 1.867e-05, 8.707e-06, 1.379e-06] + - [-0.1091, 7.726e-07, 1.899e-06, 1.501e-06] + - [-0.03053, 5.516e-08, -1.19e-07, 4.472e-07] + - [-0.01007, 1.101e-06, -2.133e-07, -2.087e-07] + - [-3.338e-03, 8.528e-07, 3.901e-08, -8.876e-08] + note: |- + Reaction index: Chemkin #542; RMG #12083 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2021); +- equation: C5H5O(2021) <=> C5H5O(1347) # Reaction 543 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.41, 0.5713, -0.1971, 0.02253] + - [4.52, 0.8704, -0.2279, 6.94e-03] + - [-0.1376, 0.4305, -0.06007, -0.02371] + - [-0.2343, 0.1514, 8.43e-03, -0.01683] + - [-0.1249, 0.04491, 0.0119, -2.969e-03] + - [-0.04299, 0.01726, 3.292e-03, 1.544e-03] + note: |- + Reaction index: Chemkin #543; RMG #19804 + PDep reaction: PDepNetwork #220 + Flux pairs: C5H5O(2021), C5H5O(1347); +- equation: C8H12O(1339) <=> NC3H7(175) + C5H5O(2021) # Reaction 544 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.05, 0.4456, -0.1176, 0.02172] + - [29.48, 0.6448, -0.1108, -3.116e-03] + - [-0.1508, 0.3189, 0.01114, -0.0272] + - [-0.1632, 0.1227, 0.04652, -0.01742] + - [-0.1348, 0.05607, 0.02723, -1.258e-03] + - [-0.09235, 0.03784, 6.15e-03, 4.195e-03] + note: |- + Reaction index: Chemkin #544; RMG #15016 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2021); +- equation: C5H5O(2021) <=> C5H5O(2020) # Reaction 545 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.826, 1.757, 0.03093, 0.01658] + - [3.668, 0.6307, -0.2906, 0.04203] + - [-0.4373, 0.3612, -0.05, -0.0388] + - [-0.168, 0.1033, 0.03764, -0.01932] + - [-0.05988, 0.0126, 0.02386, 3.537e-03] + - [-0.02535, 2.756e-03, 2.822e-03, 5.044e-03] + note: |- + Reaction index: Chemkin #545; RMG #19788 + PDep reaction: PDepNetwork #220 + Flux pairs: C5H5O(2021), C5H5O(2020); +- equation: C8H12O(1363) <=> NC3H7(175) + C5H5O(2021) # Reaction 546 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.59, 0.296, -0.09447, 0.01667] + - [27.3, 0.474, -0.1281, 0.01115] + - [-0.04554, 0.2788, -0.04232, -0.01125] + - [-0.07953, 0.1212, 0.01243, -0.01786] + - [-0.06683, 0.04689, 0.02224, -0.01043] + - [-0.04444, 0.02685, 0.01123, -1.634e-03] + note: |- + Reaction index: Chemkin #546; RMG #16874 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2021); +- equation: C5H5O(2021) <=> CdCCdCCJdO(406) # Reaction 547 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.82, 2.13, -0.06537, 2.732e-03] + - [-0.5226, 0.2616, -0.0869, 0.01457] + - [-0.2033, 0.1746, -0.05201, 2.826e-03] + - [-0.1002, 0.09027, -0.01878, -4.371e-03] + - [-0.04763, 0.03556, -9.074e-04, -5.09e-03] + - [-0.021, 0.01099, 3.195e-03, -2.596e-03] + note: |- + Reaction index: Chemkin #547; RMG #19790 + PDep reaction: PDepNetwork #220 + Flux pairs: C5H5O(2021), CdCCdCCJdO(406); +- equation: CO(108) + C4H5-N(188) <=> CdCCdCCJdO(406) # Reaction 548 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4.81} + note: |- + Reaction index: Chemkin #548; RMG #1912 + Library reaction: CurranPentane + Flux pairs: CO(108), CdCCdCCJdO(406); C4H5-N(188), CdCCdCCJdO(406); +- equation: C5H5O(1347) <=> CO(108) + C4H5-N(188) # Reaction 549 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.44, 1.783, -0.1344, -0.05936] + - [28.22, 0.09651, 0.056, 0.02104] + - [-0.07388, 0.0117, 9.094e-03, 5.745e-03] + - [-0.1936, 0.01589, 9.485e-03, 3.882e-03] + - [-0.1356, 0.0147, 8.506e-03, 3.181e-03] + - [-0.02113, 3.919e-03, 2.369e-03, 9.943e-04] + note: |- + Reaction index: Chemkin #549; RMG #15265 + PDep reaction: PDepNetwork #119 + Flux pairs: C5H5O(1347), CO(108); C5H5O(1347), C4H5-N(188); +- equation: CH2CHO(73) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1) # Reaction 550 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #550; RMG #20107 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(73) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1) # Reaction 551 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #551; RMG #20110 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(73) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1) # Reaction 552 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #552; RMG #20113 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(73) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1) # Reaction 553 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #553; RMG #20116 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(73) + C8H11O(10) <=> CH2CO(107) + 2BF(1) # Reaction 554 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #554; RMG #20119 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(73) + C8H11O(12) <=> CH2CO(107) + 2BF(1) # Reaction 555 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #555; RMG #20122 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(73) + C8H11O(14) <=> CH2CO(107) + 2BF(1) # Reaction 556 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #556; RMG #20125 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); CH2CHO(73), CH2CO(107); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CHCHO(145) + PB8(20) <=> CH2CHO(73) + 2BF(1) # Reaction 557 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #557; RMG #20144 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); CHCHO(145), CH2CHO(73); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: CHCHO(145) + PB9(21) <=> CH2CHO(73) + 2BF(1) # Reaction 558 + rate-constant: {A: 1.547936e+12, b: 0.025, Ea: 0.0} + note: |- + Reaction index: Chemkin #558; RMG #20146 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); CHCHO(145), CH2CHO(73); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(145) + PB10(22) <=> CH2CHO(73) + 2BF(1) # Reaction 559 + rate-constant: {A: 1.547936e+12, b: 0.025, Ea: 0.0} + note: |- + Reaction index: Chemkin #559; RMG #20148 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); CHCHO(145), CH2CHO(73); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(2847) # Reaction 560 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.775, -1.222, -0.1266, 3.49e-04] + - [4.086, 0.8765, -0.04272, -0.02849] + - [0.2767, 0.2221, 0.05599, -9.934e-03] + - [0.07876, 0.02411, 0.03432, 4.032e-03] + - [0.0775, 0.01149, 0.01121, 3.277e-03] + - [0.02193, 2.848e-03, 5.81e-03, 1.701e-03] + note: |- + Reaction index: Chemkin #560; RMG #17608 + PDep reaction: PDepNetwork #183 + Flux pairs: 2BF(1), C8H12O2(2847); OH(18), H_rad(19); +- equation: O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2847) # Reaction 561 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #561; RMG #18816 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(2847) # Reaction 562 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.291, 0.5151, -0.09571, 3.347e-03] + - [12.29, 0.7542, -0.09111, -0.01539] + - [-0.3012, 0.3582, 8.307e-03, -0.01933] + - [-0.162, 0.1303, 0.02998, -7.493e-03] + - [-0.08425, 0.0439, 0.01906, 2.719e-05] + - [-0.0395, 8.5e-03, 0.01096, 1.2e-03] + note: |- + Reaction index: Chemkin #562; RMG #18826 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2847); +- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(2847) # Reaction 563 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.673, -0.8108, -0.225, 8.413e-03] + - [14.1, 1.338, -0.1231, -0.02938] + - [-0.3672, 0.4727, 0.01506, -0.01484] + - [-0.2158, 0.1866, 0.01789, -6.866e-03] + - [-0.08332, 0.1105, 0.01247, -5.901e-03] + - [-0.06071, 0.04882, 0.01418, -3.269e-03] + note: |- + Reaction index: Chemkin #563; RMG #19198 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2847); +- equation: C8H12O2(2847) <=> OH(18) + C8H11O(14) # Reaction 564 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.86, 1.906, -0.05702, -0.02452] + - [34.88, 0.05834, 0.03981, 0.02079] + - [-0.8849, 0.0393, 0.01972, 4.825e-03] + - [-0.4728, 0.01768, 8.144e-03, 1.533e-03] + - [-0.2078, -0.01527, -7.981e-03, -1.92e-03] + - [-0.08458, -7.286e-03, -3.636e-03, -9.531e-04] + note: |- + Reaction index: Chemkin #564; RMG #20331 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), OH(18); C8H12O2(2847), C8H11O(14); +- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(2871) # Reaction 565 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.509, -1.211, -0.1286, 5.907e-04] + - [4.243, 0.8742, -0.03898, -0.02915] + - [0.3292, 0.2178, 0.05676, -9.333e-03] + - [0.06733, 0.02294, 0.0338, 4.309e-03] + - [0.05931, 0.01149, 0.01096, 3.281e-03] + - [0.01361, 2.722e-03, 5.752e-03, 1.7e-03] + note: |- + Reaction index: Chemkin #565; RMG #17634 + PDep reaction: PDepNetwork #183 + Flux pairs: 2BF(1), C8H12O2(2871); OH(18), H_rad(19); +- equation: O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2871) # Reaction 566 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 1.371} + note: |- + Reaction index: Chemkin #566; RMG #18818 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(2871) # Reaction 567 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.6, 0.5251, -0.09806, 3.84e-03] + - [12.48, 0.7579, -0.08884, -0.01636] + - [-0.2559, 0.355, 0.0106, -0.01935] + - [-0.1732, 0.1279, 0.03054, -7.106e-03] + - [-0.1019, 0.04299, 0.019, 2.177e-04] + - [-0.04765, 7.963e-03, 0.01092, 1.257e-03] + note: |- + Reaction index: Chemkin #567; RMG #18828 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2871); +- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(2871) # Reaction 568 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.931, -0.7965, -0.2272, 8.466e-03] + - [14.25, 1.34, -0.1199, -0.02995] + - [-0.3149, 0.471, 0.01595, -0.01466] + - [-0.2295, 0.1861, 0.01824, -6.971e-03] + - [-0.1024, 0.1103, 0.01291, -5.969e-03] + - [-0.06944, 0.04835, 0.01447, -3.215e-03] + note: |- + Reaction index: Chemkin #568; RMG #19223 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2871); +- equation: C8H12O2(2871) <=> C8H12O2(2847) # Reaction 569 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.73, 0.8131, -0.1535, 2.31e-03] + - [2.643, 1.073, -0.105, -0.03297] + - [-0.5107, 0.4029, 0.04498, -0.02006] + - [-0.2807, 0.1337, 0.03575, 7.128e-03] + - [-0.1762, 0.06984, 4.718e-03, 0.01002] + - [-0.1098, 0.03878, -3.824e-03, 4.361e-03] + note: |- + Reaction index: Chemkin #569; RMG #20515 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(2847); +- equation: C8H12O2(2847) <=> OH(18) + 2BF_radical_3(8) # Reaction 570 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.49, 0.5647, -0.2524, -0.01607] + - [23.78, 0.837, 0.02621, -0.01713] + - [-1.001, 0.2737, 0.06158, -0.02433] + - [-0.5467, 0.1326, 0.04585, 6.283e-03] + - [-0.3053, 0.05125, 0.01853, 0.01018] + - [-0.1468, -8.88e-03, 6.634e-03, 3.609e-03] + note: |- + Reaction index: Chemkin #570; RMG #20433 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), OH(18); C8H12O2(2847), 2BF_radical_3(8); +- equation: C8H12O2(2871) <=> OH(18) + 2BF_radical_3(8) # Reaction 571 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.24, 0.8039, -0.1254, 0.03176] + - [23.36, 0.766, -0.03547, -0.04597] + - [-0.6767, 0.3207, 0.07584, -0.02735] + - [-0.3437, 0.1162, 0.04045, 5.732e-03] + - [-0.1385, 0.01373, 6.508e-03, 9.309e-03] + - [-0.03474, -0.03558, 1.35e-03, 5.198e-03] + note: |- + Reaction index: Chemkin #571; RMG #20481 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), OH(18); C8H12O2(2871), 2BF_radical_3(8); +- equation: C8H12O2(2871) <=> OH(18) + C8H11O(14) # Reaction 572 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.6, 1.809, -0.1166, -0.05129] + - [34.73, 1.967e-03, 6.713e-03, 6.945e-03] + - [-1.483, 0.08275, 0.04742, 0.01771] + - [-0.5272, 0.04535, 0.02462, 8.479e-03] + - [-0.2281, 4.65e-03, 3.134e-03, 2.243e-03] + - [-0.1344, 9.661e-03, 5.522e-03, 2.103e-03] + note: |- + Reaction index: Chemkin #572; RMG #20587 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), OH(18); C8H12O2(2871), C8H11O(14); +- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(3189) # Reaction 573 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.5, 0.7544, -0.2639, 0.01345] + - [25.6, 0.6406, -0.04123, -0.06448] + - [-0.1804, 0.1842, 0.08466, -0.01936] + - [-0.1934, 0.1134, 0.0474, 4.797e-03] + - [-0.1451, 0.08749, 0.02347, 3.197e-03] + - [-0.0799, 0.02694, 0.01566, 2.788e-03] + note: |- + Reaction index: Chemkin #573; RMG #18940 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3189); +- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(3189) # Reaction 574 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.832, -1.165, -0.2522, 0.01191] + - [15.65, 0.7088, -0.01452, -0.06603] + - [0.08939, 0.1706, 0.0962, -0.01325] + - [-0.01263, 0.0824, 0.04669, 0.01086] + - [2.064e-03, 0.0663, 0.01986, 5.694e-03] + - [-0.02562, 0.01715, 0.01241, 3.501e-03] + note: |- + Reaction index: Chemkin #574; RMG #19024 + PDep reaction: PDepNetwork #183 + Flux pairs: 2BF(1), C8H12O2(3189); OH(18), H_rad(19); +- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(3189) # Reaction 575 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.39, 0.9171, -0.2653, 0.02259] + - [25.67, 0.5321, 0.02247, -0.05747] + - [-0.1836, 0.1472, 0.06187, -9.28e-03] + - [-0.1825, 0.1128, 0.02906, -2.182e-03] + - [-0.143, 0.08235, 0.01841, -3.069e-03] + - [-0.07381, 0.02414, 0.01362, 1.903e-03] + note: |- + Reaction index: Chemkin #575; RMG #19087 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3189); +- equation: C8H12O2(3189) + PB8(20) <=> 2BF(1) + C8H13O2(2841) # Reaction 576 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #576; RMG #19264 + Template reaction: Disproportionation + Flux pairs: C8H12O2(3189), C8H13O2(2841); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H12O2(3189) + PB9(21) <=> 2BF(1) + C8H13O2(2841) # Reaction 577 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #577; RMG #19272 + Template reaction: Disproportionation + Flux pairs: C8H12O2(3189), C8H13O2(2841); PB9(21), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H12O2(3189) + PB10(22) <=> 2BF(1) + C8H13O2(2841) # Reaction 578 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #578; RMG #19280 + Template reaction: Disproportionation + Flux pairs: C8H12O2(3189), C8H13O2(2841); PB10(22), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C8H12O2(3189) <=> O2(16) + C8H13O2(2841) # Reaction 579 + rate-constant: {A: 0.05689542, b: 4.126, Ea: 21.217} + note: |- + Reaction index: Chemkin #579; RMG #19325 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C8H12O2(3189), C8H13O2(2841); + Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C8H12O2(3189) <=> C8H12O2(3210) # Reaction 580 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.59, 2.004, -7.443e-03, -5.453e-04] + - [0.4221, 0.08892, -0.03069, 3.008e-03] + - [-0.09004, 0.1471, -0.02549, -2.235e-03] + - [-0.0955, 0.1002, -3.719e-04, -2.96e-03] + - [-0.07161, 0.04365, -5.107e-04, 2.781e-03] + - [-0.0485, 0.02882, -0.01096, 2.6e-03] + note: |- + Reaction index: Chemkin #580; RMG #22503 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(3210); +- equation: C8H12O2(3189) <=> C8H12O2(2847) # Reaction 581 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.095, 2.188, -0.264, -0.0564] + - [-2.158, 1.218, 0.06505, 2.382e-03] + - [-1.317, 0.4144, 0.03706, 4.95e-03] + - [-0.617, 0.1121, 0.05102, 1.031e-03] + - [-0.2728, -4.39e-03, 0.02723, 6.333e-03] + - [-0.1157, -0.03433, 3.021e-03, 3.78e-03] + note: |- + Reaction index: Chemkin #581; RMG #22649 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(2847); +- equation: C8H12O2(3189) <=> C8H12O2(2871) # Reaction 582 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.555, 2.746, -0.02139, -0.01096] + - [-2.099, 0.8744, -0.04926, 0.01587] + - [-1.224, 0.4241, 0.02064, -0.01436] + - [-0.6333, 0.08585, 0.04758, 3.926e-04] + - [-0.2582, -0.04662, 0.01466, 7.997e-03] + - [-0.07303, -0.04967, -4.915e-03, 1.981e-03] + note: |- + Reaction index: Chemkin #582; RMG #22495 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(2871); +- equation: C8H12O2(2871) <=> C8H12O2(3210) # Reaction 583 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.515, 0.4523, -9.027e-03, -8.794e-03] + - [13.64, 0.5142, -0.07329, 0.01697] + - [-0.3258, 0.4467, -0.04144, -0.01746] + - [-0.3538, 0.2992, 6.446e-03, -0.01273] + - [-0.2227, 0.1475, 0.01578, -6.288e-03] + - [-0.1124, 0.05716, 0.01313, -3.808e-03] + note: |- + Reaction index: Chemkin #583; RMG #20961 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(3210); +- equation: C8H12O2(3210) <=> C8H12O2(2847) # Reaction 584 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.889, 0.2572, -0.2643, -0.05572] + - [11.3, 1.223, 0.06116, 3.778e-03] + - [-0.9953, 0.3839, 0.04745, 2.838e-03] + - [-0.5266, 0.08435, 0.05286, 3.005e-03] + - [-0.2525, -9.973e-03, 0.02357, 7.748e-03] + - [-0.1097, -0.03124, 1.103e-03, 3.691e-03] + note: |- + Reaction index: Chemkin #584; RMG #20706 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), C8H12O2(2847); +- equation: C8H12O2(3210) <=> OH(18) + 2BF_radical_3(8) # Reaction 585 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.2, 0.06649, -0.06693, -0.01651] + - [23.25, 0.3468, 6.048e-03, 0.02211] + - [-0.2208, 0.1932, -0.0474, -4.071e-03] + - [-0.1488, 0.1622, -0.02134, -2.806e-03] + - [-0.1129, 0.1071, -7.773e-03, -3.048e-03] + - [-0.0763, 0.05966, 9.357e-05, -2.957e-03] + note: |- + Reaction index: Chemkin #585; RMG #20707 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), OH(18); C8H12O2(3210), 2BF_radical_3(8); +- equation: C8H12O2(3210) <=> OH(18) + C8H11O(14) # Reaction 586 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.98, 0.1656, -0.09498, -0.01381] + - [33.01, 0.4662, -0.043, 0.02816] + - [-1.06, 0.2621, -0.04903, -6.911e-03] + - [-0.4456, 0.1547, -1.579e-03, -8.617e-03] + - [-0.2314, 0.07396, 0.01322, -5.839e-03] + - [-0.09502, 0.03214, 7.733e-03, -2.481e-03] + note: |- + Reaction index: Chemkin #586; RMG #20708 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), OH(18); C8H12O2(3210), C8H11O(14); +- equation: 2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 587 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #587; RMG #21384 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 588 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #588; RMG #21388 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 589 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.358} + note: |- + Reaction index: Chemkin #589; RMG #21392 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 590 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #590; RMG #21396 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 591 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #591; RMG #21400 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 592 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #592; RMG #21404 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 593 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #593; RMG #21408 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: 2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 594 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #594; RMG #21439 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 595 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #595; RMG #21443 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 596 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.563} + note: |- + Reaction index: Chemkin #596; RMG #21447 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 597 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #597; RMG #21451 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 598 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #598; RMG #21455 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 599 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #599; RMG #21459 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 600 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #600; RMG #21463 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C2H5(127) <=> C2H5O2(128) # Reaction 601 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 3.398e+53, b: -13.9, Ea: 9.279} + - {P: 1.0 atm, A: 9.362e+59, b: -15.28, Ea: 14.24} + - {P: 10.0 atm, A: 1.262e+60, b: -14.91, Ea: 16.24} + note: |- + Reaction index: Chemkin #601; RMG #334 + Library reaction: CurranPentane + Flux pairs: O2(16), C2H5O2(128); C2H5(127), C2H5O2(128); +- equation: C2H5O2(128) <=> hydroperoxyl(17) + C2H4(103) # Reaction 602 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 1.782e+32, b: -7.1, Ea: 32.84} + - {P: 1.0 atm, A: 2.701e+37, b: -8.47, Ea: 35.84} + - {P: 10.0 atm, A: 1.98e+38, b: -8.46, Ea: 37.9} + note: |- + Reaction index: Chemkin #602; RMG #342 + Library reaction: CurranPentane + Flux pairs: C2H5O2(128), hydroperoxyl(17); C2H5O2(128), C2H4(103); +- equation: C8H12O2(3601) <=> C8H12O2(3210) # Reaction 603 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1816, 1.985, -0.01347, -4.41e-03] + - [3.235, 0.04805, -2.836e-03, 7.426e-03] + - [-0.2933, 0.06725, -0.02482, -1.544e-03] + - [-0.1336, 0.08289, -8.939e-03, -1.017e-03] + - [-0.1232, 0.05119, 1.142e-03, -1.116e-03] + - [-0.06268, 0.02081, 1.634e-03, 1.04e-03] + note: |- + Reaction index: Chemkin #603; RMG #22863 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(3210); +- equation: C8H12O2(3601) <=> C8H12O2(2847) # Reaction 604 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.632, 1.669, -0.3049, -0.05545] + - [0.6525, 1.17, 0.1247, -4.797e-03] + - [-1.384, 0.4289, 0.0102, 8.849e-03] + - [-0.6523, 0.2676, 0.02254, -1.046e-03] + - [-0.3981, 0.1034, 0.02131, 6.803e-04] + - [-0.2032, 4.097e-03, 6.713e-03, 2.481e-03] + note: |- + Reaction index: Chemkin #604; RMG #22865 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(2847); +- equation: C8H12O2(3601) <=> C8H12O2(2871) # Reaction 605 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.106, 2.357, -0.03945, -0.02521] + - [0.6296, 0.845, 0.03249, 0.02271] + - [-1.379, 0.3993, -0.02658, -3.281e-03] + - [-0.7268, 0.2401, 0.01099, -3.788e-03] + - [-0.4207, 0.07789, 0.01587, 2.073e-03] + - [-0.1875, -6.469e-04, 5.232e-03, 2.279e-03] + note: |- + Reaction index: Chemkin #605; RMG #22864 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(2871); +- equation: C4H5(3408) <=> C4H5-N(188) # Reaction 606 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.844, 0.2343, -0.1706, 0.04883] + - [5.665, 1.829, 0.1782, -0.08089] + - [-0.03982, 0.1037, -0.03865, -0.01594] + - [-0.1439, -0.2008, -0.03262, 0.02769] + - [-0.01681, 1.564e-03, 0.02406, 0.01422] + - [-0.01394, 0.03406, 4.509e-04, -9.184e-03] + note: |- + Reaction index: Chemkin #606; RMG #22317 + PDep reaction: PDepNetwork #236 + Flux pairs: C4H5(3408), C4H5-N(188); +- equation: C8H12O2(2847) <=> C8H12O2(3461) # Reaction 607 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.45, 2.501, 2.096e-03, 0.01297] + - [16.61, 0.605, -0.06221, 0.01482] + - [-0.6336, 0.3848, -0.02997, -0.01472] + - [-0.457, 0.184, 7.386e-04, -0.01072] + - [-0.2994, 0.07189, 0.01459, -4.81e-03] + - [-0.1682, 0.01432, 0.01431, -9.179e-04] + note: |- + Reaction index: Chemkin #607; RMG #20333 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), C8H12O2(3461); +- equation: C8H12O2(2871) <=> C8H12O2(3461) # Reaction 608 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.9, 2.086, -0.2177, -0.05111] + - [15.96, 0.7939, 0.01515, 0.02136] + - [-0.7021, 0.3811, -0.01948, -4.256e-03] + - [-0.4959, 0.2289, 0.02363, -7.883e-03] + - [-0.2872, 0.09803, 0.03034, -1.37e-03] + - [-0.1571, 0.01264, 0.01585, 8.143e-04] + note: |- + Reaction index: Chemkin #608; RMG #20592 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(3461); +- equation: C8H12O2(3210) <=> C8H12O2(3461) # Reaction 609 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.78, 1.073, -0.2953, -0.04394] + - [16.38, 1.051, 0.2089, -1.236e-03] + - [-0.3383, -0.05807, 0.04897, 0.032] + - [-0.2656, -0.02199, -0.01703, 0.01319] + - [-0.1786, 0.04389, -3.591e-03, 3.139e-04] + - [-0.1297, 0.02021, 3.575e-04, 1.059e-04] + note: |- + Reaction index: Chemkin #609; RMG #20822 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), C8H12O2(3461); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> hydroperoxyl(17) + C5H5O(1347) # Reaction 610 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.96, -0.06063, -0.04069, -0.02126] + - [25.72, 0.03936, 0.02575, 0.01274] + - [0.3025, 6.895e-04, 7.362e-04, 6.695e-04] + - [0.08938, 3.511e-04, 2.439e-04, 1.392e-04] + - [0.02498, 2.984e-04, 2.021e-04, 1.076e-04] + - [6.393e-03, 1.197e-04, 8.324e-05, 4.66e-05] + note: |- + Reaction index: Chemkin #610; RMG #22207 + PDep reaction: PDepNetwork #60 + Flux pairs: C5H5O(1326), C5H5O(1347); hydroperoxyl(17), hydroperoxyl(17); +- equation: H_rad(19) + c-C4H5(852) <=> hcch(101) + C2H4(103) # Reaction 611 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #611; RMG #4456 + Library reaction: JetSurF2.0 + Flux pairs: c-C4H5(852), C2H4(103); H_rad(19), hcch(101); +- equation: O2(16) + c-C4H5(852) <=> CH2CO(107) + CH2CHO(73) # Reaction 612 + rate-constant: {A: 4.8e+11, b: 0.0, Ea: 19.0} + note: |- + Reaction index: Chemkin #612; RMG #4458 + Library reaction: JetSurF2.0 + Flux pairs: c-C4H5(852), CH2CHO(73); O2(16), CH2CO(107); +- equation: C4H5-N(188) <=> c-C4H5(852) # Reaction 613 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.667, 0.4323, -0.1072, 9.631e-03] + - [7.036, 0.6036, -0.09966, -0.01432] + - [-0.4005, 0.2821, -5.689e-03, -0.01914] + - [-0.1601, 0.08863, 0.02111, -7.638e-03] + - [-0.05792, 0.01647, 0.01337, 7.529e-04] + - [-0.02002, 7.417e-04, 2.888e-03, 2.279e-03] + note: |- + Reaction index: Chemkin #613; RMG #19911 + PDep reaction: PDepNetwork #221 + Flux pairs: C4H5-N(188), c-C4H5(852); +- equation: C4H5(3408) <=> c-C4H5(852) # Reaction 614 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.179, 0.785, -0.2012, 0.01385] + - [3.802, 0.6785, -0.04163, -0.05032] + - [-0.4162, 0.19, 0.02309, -0.01054] + - [-0.1605, 9.182e-03, 0.02216, 6.388e-03] + - [-0.05129, 2.359e-04, 9.636e-03, 5.785e-03] + - [-0.0183, 0.01437, 4.617e-03, 2.216e-03] + note: |- + Reaction index: Chemkin #614; RMG #22053 + PDep reaction: PDepNetwork #236 + Flux pairs: C4H5(3408), c-C4H5(852); +- equation: C8H12O2(3189) <=> C8H12O2(3601) # Reaction 615 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.23, 3.798, -0.04485, -3.948e-03] + - [-2.91, 0.2243, 0.05706, 4.269e-03] + - [-0.3508, -0.0468, -0.01553, 5.612e-05] + - [-0.04743, 0.01922, -5.432e-03, -1.063e-03] + - [-0.07925, 0.02344, 5.078e-03, -8.172e-04] + - [-0.05058, 2.826e-03, 7.531e-03, 2.631e-04] + note: |- + Reaction index: Chemkin #615; RMG #22494 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(3601); +- equation: C8H12O2(3189) <=> C8H12O2(3461) # Reaction 616 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.154, 3.031, -0.2909, -0.04448] + - [3.254, 1.038, 0.2151, -5.174e-03] + - [-0.6824, -0.07233, 0.06317, 0.02896] + - [-0.3258, -0.04745, -7.078e-03, 0.01296] + - [-0.1739, 0.02345, 1.322e-03, 8.149e-05] + - [-0.122, 6.813e-03, 3.483e-03, -3.361e-04] + note: |- + Reaction index: Chemkin #616; RMG #22650 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(3461); +- equation: C8H12O2(3189) <=> OH(18) + 2BF_radical_3(8) # Reaction 617 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.599, 1.93, -0.04172, -0.01746] + - [10.44, 0.0921, 0.05385, 0.02149] + - [-0.3775, -0.02206, -0.01135, -3.154e-03] + - [-0.06883, 4.672e-04, -2.901e-04, -5.477e-04] + - [-7.468e-03, 2.627e-04, 3.594e-05, -1.154e-04] + - [-1.738e-03, -1.364e-03, -7.961e-04, -3.325e-04] + note: |- + Reaction index: Chemkin #617; RMG #22651 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), OH(18); C8H12O2(3189), 2BF_radical_3(8); +- equation: C8H12O2(3189) <=> OH(18) + C8H11O(14) # Reaction 618 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.4, 1.94, -0.03974, -0.02007] + - [20.38, 0.06933, 0.04508, 0.02207] + - [-1.14, -0.01205, -7.02e-03, -2.569e-03] + - [-0.3571, 3.7e-03, 2.148e-03, 7.89e-04] + - [-0.144, 3.056e-03, 2.043e-03, 1.052e-03] + - [-0.03943, -2.233e-03, -1.441e-03, -6.919e-04] + note: |- + Reaction index: Chemkin #618; RMG #22652 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), OH(18); C8H12O2(3189), C8H11O(14); +- equation: C8H12O2(3601) <=> C8H12O2(3461) # Reaction 619 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.868, 2.87, -0.3045, -0.04178] + - [7.377, 1.092, 0.1806, -0.01323] + - [-0.6525, 0.02884, 0.08488, 0.0201] + - [-0.3966, -0.04039, 0.01049, 0.01699] + - [-0.2511, 4.016e-03, -5.002e-04, 3.762e-03] + - [-0.14, -1.891e-03, -3.589e-04, -1.594e-04] + note: |- + Reaction index: Chemkin #619; RMG #22866 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(3461); +- equation: C8H12O2(3601) <=> OH(18) + 2BF_radical_3(8) # Reaction 620 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.31, 1.922, -0.04626, -0.01921] + - [15.08, 0.0974, 0.05657, 0.02222] + - [-0.3391, -0.01864, -9.029e-03, -1.952e-03] + - [-0.1983, 9.599e-04, 9.319e-05, -2.935e-04] + - [-0.1319, -2.333e-04, -2.937e-04, -2.754e-04] + - [-0.04358, -2.159e-03, -1.295e-03, -5.627e-04] + note: |- + Reaction index: Chemkin #620; RMG #22867 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), OH(18); C8H12O2(3601), 2BF_radical_3(8); +- equation: C8H12O2(3601) <=> OH(18) + C8H11O(14) # Reaction 621 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.78, 1.938, -0.04116, -0.02078] + - [25.48, 0.06874, 0.04465, 0.0218] + - [-0.9382, -0.01089, -6.234e-03, -2.154e-03] + - [-0.4579, 4.911e-03, 2.961e-03, 1.215e-03] + - [-0.2758, 3.76e-03, 2.51e-03, 1.29e-03] + - [-0.0897, -2.042e-03, -1.314e-03, -6.251e-04] + note: |- + Reaction index: Chemkin #621; RMG #22868 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), OH(18); C8H12O2(3601), C8H11O(14); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1422) # Reaction 622 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.08, 0.36, -0.3573, -0.04238] + - [17.42, 1.319, 0.102, -0.03213] + - [-0.6475, 0.2839, 0.128, 4.518e-04] + - [-0.2963, -0.07512, 0.04515, 0.01974] + - [-0.07199, -0.0718, -0.01169, 0.01094] + - [-0.02082, -3.437e-03, -0.01347, -1.239e-03] + note: |- + Reaction index: Chemkin #622; RMG #23723 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(1422); C6H6O(1445), C8H10O(1422); +- equation: C8H12O2(3525) <=> C8H12O2(2847) # Reaction 623 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.3512, -0.2555, -0.3312, -0.02657] + - [8.989, 1.194, -8.063e-03, -0.0355] + - [-0.4748, 0.4989, -0.02368, 0.01572] + - [-0.3031, 0.2721, -6.343e-03, -3.94e-03] + - [-0.2002, 0.1223, 0.01552, -5.378e-03] + - [-0.1421, 0.03225, 0.01022, 1.406e-03] + note: |- + Reaction index: Chemkin #623; RMG #24251 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), C8H12O2(2847); +- equation: C8H12O2(2871) <=> C8H12O2(3525) # Reaction 624 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1717, 0.5899, -0.07298, -0.01977] + - [8.267, 0.6499, -0.08809, 0.02391] + - [-0.4651, 0.5155, -0.07432, -2.548e-03] + - [-0.3619, 0.3145, -1.39e-03, -0.01725] + - [-0.2145, 0.1357, 0.02664, -5.491e-03] + - [-0.119, 0.05421, 0.01816, 1.941e-03] + note: |- + Reaction index: Chemkin #624; RMG #20514 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(3525); +- equation: C8H12O2(3525) <=> C8H12O2(3210) # Reaction 625 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.21, -0.9794, -0.1174, -4.095e-03] + - [15.4, 1.33, -0.1789, -7.593e-03] + - [-0.2113, 0.7266, -2.771e-03, -0.04123] + - [-0.2403, 0.2785, 0.05943, -7.69e-03] + - [-0.142, 0.08911, 0.02569, 9.357e-03] + - [-0.1197, 0.04153, 2.996e-03, 1.497e-03] + note: |- + Reaction index: Chemkin #625; RMG #24253 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), C8H12O2(3210); +- equation: C8H12O2(3189) <=> C8H12O2(3525) # Reaction 626 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.565, 1.281, -0.1198, -5.094e-03] + - [-0.8893, 1.597, -0.1533, -2.454e-03] + - [-1.11, 0.635, 0.0248, -0.03269] + - [-0.4749, 0.0913, 0.0534, -3.347e-03] + - [-0.1426, -0.02561, 6.216e-03, 5.751e-03] + - [-0.06071, -2.638e-03, -6.719e-03, -1.066e-03] + note: |- + Reaction index: Chemkin #626; RMG #22731 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(3525); +- equation: C8H12O2(3601) <=> C8H12O2(3525) # Reaction 627 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.53, 0.8474, -0.08698, -0.01983] + - [2.039, 1.387, -0.07875, 0.01787] + - [-1.03, 0.6653, -0.04676, -0.02069] + - [-0.58, 0.2743, 0.02943, -0.01278] + - [-0.3374, 0.04489, 0.01686, 2.127e-03] + - [-0.1513, 7.743e-05, -9.431e-03, 2.185e-03] + note: |- + Reaction index: Chemkin #627; RMG #23011 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(3525); +- equation: C8H12O2(3525) <=> C8H12O2(3461) # Reaction 628 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.11, 0.7846, -0.3605, -0.041] + - [17.21, 1.588, -0.07092, -0.01689] + - [-0.6197, 0.5449, 0.01746, -0.02611] + - [-0.3438, 0.157, 0.04811, 4.237e-03] + - [-0.1886, 0.04236, 0.02289, 0.01086] + - [-0.1577, 0.0136, 7.241e-03, -4.358e-04] + note: |- + Reaction index: Chemkin #628; RMG #24255 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), C8H12O2(3461); +- equation: C8H12O2(3525) <=> OH(18) + 2BF_radical_3(8) # Reaction 629 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.95, -0.085, -0.359, 0.033] + - [23.92, 1.455, 0.04094, -0.105] + - [-0.6839, 0.3819, 0.1401, -0.01435] + - [-0.1971, 0.05292, 0.04227, 0.02236] + - [-0.08128, 5.187e-03, -5.021e-03, 8.48e-03] + - [-0.08908, -7.534e-03, 2.462e-03, -3.145e-04] + note: |- + Reaction index: Chemkin #629; RMG #24256 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), OH(18); C8H12O2(3525), 2BF_radical_3(8); +- equation: C8H12O2(3525) <=> OH(18) + C8H11O(14) # Reaction 630 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.11, 1.397, -0.3187, -0.1014] + - [34.93, 0.3308, 0.1413, 0.01648] + - [-1.534, 0.05788, 0.05091, 0.03034] + - [-0.3648, 9.449e-04, 4.916e-03, 6.933e-03] + - [-0.1602, 0.01132, 3.442e-03, -6.131e-05] + - [-0.1847, 0.03151, 0.01603, 3.96e-03] + note: |- + Reaction index: Chemkin #630; RMG #24257 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), OH(18); C8H12O2(3525), C8H11O(14); +- equation: C2H2O(2693) <=> CHCHO(145) # Reaction 631 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.569, 2.227, 0.09343, 0.04114] + - [0.2302, -0.06542, -0.1132, -0.03702] + - [0.199, 0.06185, -0.02754, -0.01237] + - [0.02734, 0.05938, -3.802e-03, -1.634e-03] + - [-0.04132, 0.03517, 1.655e-03, 5.949e-04] + - [-0.0442, 0.01586, 2.194e-03, 4.481e-04] + note: |- + Reaction index: Chemkin #631; RMG #38533 + PDep reaction: PDepNetwork #396 + Flux pairs: C2H2O(2693), CHCHO(145); +- equation: C2H2O(2693) <=> CH2CO(107) # Reaction 632 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.779, 2.019, -0.01187, -3.621e-03] + - [-0.46, 0.05322, -0.01012, -2.181e-04] + - [-0.166, 0.04088, -9.321e-03, -1.273e-03] + - [-0.09082, 0.02969, -5.28e-03, -8.027e-04] + - [-0.0489, 0.01864, -2.139e-03, -4.939e-04] + - [-0.02246, 0.01008, -3.244e-04, -3.025e-04] + note: |- + Reaction index: Chemkin #632; RMG #38624 + PDep reaction: PDepNetwork #396 + Flux pairs: C2H2O(2693), CH2CO(107); +- equation: H_rad(19) + C4H8-1(270) <=> PC4H9(264) # Reaction 633 + rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2.62} + note: |- + Reaction index: Chemkin #633; RMG #1115 + Library reaction: CurranPentane + Flux pairs: H_rad(19), PC4H9(264); C4H8-1(270), PC4H9(264); +- equation: O2(16) + PC4H9(264) <=> hydroperoxyl(17) + C4H8-1(270) # Reaction 634 + rate-constant: {A: 0.837, b: 3.59, Ea: 11.96} + note: |- + Reaction index: Chemkin #634; RMG #1118 + Library reaction: CurranPentane + Flux pairs: PC4H9(264), C4H8-1(270); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + C4H8-1(270) <=> C2H4(103) + C2H5(127) # Reaction 635 + rate-constant: {A: 1.6e+22, b: -2.39, Ea: 11.18} + note: |- + Reaction index: Chemkin #635; RMG #4334 + Library reaction: JetSurF2.0 + Flux pairs: C4H8-1(270), C2H5(127); H_rad(19), C2H4(103); +- equation: H_rad(19) + C4H8-1(270) <=> R1_44(40) + C3H6(177) # Reaction 636 + rate-constant: {A: 3.2e+22, b: -2.39, Ea: 11.18} + note: |- + Reaction index: Chemkin #636; RMG #4335 + Library reaction: JetSurF2.0 + Flux pairs: C4H8-1(270), C3H6(177); H_rad(19), R1_44(40); +- equation: H_rad(19) + PC4H9(264) <=> H2(23) + C4H8-1(270) # Reaction 637 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #637; RMG #4346 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(264), C4H8-1(270); H_rad(19), H2(23); +- equation: 2BF(1) <=> P3-2(60) + C4H8-1(270) # Reaction 638 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.6, -0.9528, -0.3516, 0.04971] + - [33.03, 2.031, -0.1632, -0.1769] + - [-0.4237, 0.6273, 0.2456, 0.03377] + - [-0.4978, -0.09888, 0.06332, 0.02228] + - [-0.1357, -0.107, -0.01009, -4.121e-03] + - [0.0159, -6.248e-03, 1.301e-03, 6.881e-03] + note: |- + Reaction index: Chemkin #638; RMG #12723 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), P3-2(60); 2BF(1), C4H8-1(270); +- equation: NC3H7(175) + C5H5O(1326) <=> P3-2(60) + C4H8-1(270) # Reaction 639 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.67, -1.649, -0.3358, 0.01274] + - [10.93, 1.685, 0.1613, -0.1091] + - [-0.1849, 0.05218, 0.157, 0.0635] + - [-0.3298, -0.187, -0.02525, 3.43e-03] + - [-0.09149, -0.01552, -0.01175, 3.849e-03] + - [-0.01094, 0.03368, 2.934e-03, 4.813e-03] + note: |- + Reaction index: Chemkin #639; RMG #12751 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), P3-2(60); NC3H7(175), C4H8-1(270); +- equation: C8H12O(1334) <=> P3-2(60) + C4H8-1(270) # Reaction 640 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.45, 0.4169, -0.3329, -0.03133] + - [18.15, 1.419, 0.131, -0.03373] + - [-0.3055, 0.1714, 0.1072, 4.525e-03] + - [-0.1968, -0.1038, 0.03733, 0.01711] + - [-0.05904, -0.03813, -3.163e-03, 0.0144] + - [-0.04075, 0.01875, -8.032e-03, 1.422e-03] + note: |- + Reaction index: Chemkin #640; RMG #12779 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), P3-2(60); C8H12O(1334), C4H8-1(270); +- equation: C8H12O(1300) <=> P3-2(60) + C4H8-1(270) # Reaction 641 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.71, 0.7827, -0.1636, 0.04787] + - [8.701, 1.085, -0.06627, -0.146] + - [-0.05451, 0.2495, 0.2125, 0.054] + - [-0.2899, -0.1686, 6.615e-03, 0.0295] + - [-0.09001, -0.06113, -0.03982, -6.445e-03] + - [4.431e-03, 0.03417, -1.254e-03, -9.943e-04] + note: |- + Reaction index: Chemkin #641; RMG #12807 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), P3-2(60); C8H12O(1300), C4H8-1(270); +- equation: C8H12O(1732) <=> P3-2(60) + C4H8-1(270) # Reaction 642 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.903, 1.575, -0.1967, -0.04338] + - [2.157, 0.4203, 0.1592, 4.724e-03] + - [0.3747, -0.04034, 8.761e-03, 0.022] + - [-0.01321, -0.01827, -0.01034, -1.008e-03] + - [-0.03594, 0.01976, 7.393e-03, -5.641e-04] + - [-0.02629, 7.213e-03, 5.476e-03, 2.627e-03] + note: |- + Reaction index: Chemkin #642; RMG #12835 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), P3-2(60); C8H12O(1732), C4H8-1(270); +- equation: C8H12O(1825) <=> P3-2(60) + C4H8-1(270) # Reaction 643 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.59, 1.022, -0.3022, -0.02384] + - [13.29, 0.739, 0.1294, -0.04382] + - [-0.5057, 0.1067, 0.09246, 0.01648] + - [-0.2118, 5.802e-03, 0.02692, 0.01883] + - [-0.1441, 0.01851, 3.623e-03, 3.134e-03] + - [-0.08873, 0.01206, 3.215e-03, 3.129e-04] + note: |- + Reaction index: Chemkin #643; RMG #12863 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), P3-2(60); C8H12O(1825), C4H8-1(270); +- equation: C8H12O(1354) <=> P3-2(60) + C4H8-1(270) # Reaction 644 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.66, 2.0, -1.179e-05, -2.08e-06] + - [7.814, 2.149e-05, 3.67e-06, -1.089e-06] + - [-0.2397, 3.931e-06, 3.856e-06, 2.479e-07] + - [-0.0589, 4.749e-07, 1.513e-06, 1.322e-06] + - [-0.02341, 4.801e-07, -2.445e-07, 2.581e-07] + - [-0.01072, 6.204e-07, -2.567e-07, -1.098e-07] + note: |- + Reaction index: Chemkin #644; RMG #12891 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), P3-2(60); C8H12O(1354), C4H8-1(270); +- equation: C8H12O(1339) <=> P3-2(60) + C4H8-1(270) # Reaction 645 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.36, 0.2719, -0.07312, 0.01334] + - [23.26, 0.4599, -0.1049, 0.01148] + - [-0.1427, 0.297, -0.03505, -9.07e-03] + - [-0.1575, 0.1578, 9.889e-03, -0.01569] + - [-0.1352, 0.08035, 0.01862, -9.472e-03] + - [-0.09092, 0.04582, 0.01044, -1.514e-03] + note: |- + Reaction index: Chemkin #645; RMG #15050 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), P3-2(60); C8H12O(1339), C4H8-1(270); +- equation: C8H12O(1363) <=> P3-2(60) + C4H8-1(270) # Reaction 646 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.97, 0.181, -0.06141, 0.01132] + - [21.0, 0.3228, -0.1032, 0.01594] + - [-0.06735, 0.231, -0.0597, 2.534e-03] + - [-0.08705, 0.1347, -0.01891, -7.37e-03] + - [-0.07724, 0.06698, 3.323e-03, -9.255e-03] + - [-0.04633, 0.03243, 8.115e-03, -5.745e-03] + note: |- + Reaction index: Chemkin #646; RMG #16909 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), P3-2(60); C8H12O(1363), C4H8-1(270); +- equation: C2H4(103) + C2H4(103) <=> C4H8-1(270) # Reaction 647 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.71, 0.19, -0.2498, -0.06189] + - [19.0, 0.8811, -0.03107, 7.236e-03] + - [-0.3439, 0.4853, 0.05579, -3.789e-03] + - [-0.3524, 0.1123, 0.04141, -1.382e-03] + - [-0.1791, -0.01934, 0.01508, 3.944e-03] + - [-0.05423, -0.01686, 5.199e-03, 3.219e-03] + note: |- + Reaction index: Chemkin #647; RMG #20271 + PDep reaction: PDepNetwork #231 + Flux pairs: C2H4(103), C4H8-1(270); C2H4(103), C4H8-1(270); +- equation: C8H12O2(2871) <=> C8H12O2(4192) # Reaction 648 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.226, -1.146, -0.1026, -1.976e-03] + - [11.23, 1.074, -0.153, 0.04271] + - [-0.5286, 0.6695, -0.04717, -0.01128] + - [-0.719, 0.2643, 0.05576, -0.01545] + - [-0.3599, 0.05262, 0.04746, 4.101e-03] + - [-0.1336, 0.01924, 7.121e-03, 7.107e-03] + note: |- + Reaction index: Chemkin #648; RMG #23652 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(4192); +- equation: C8H12O2(4192) <=> C8H12O2(3210) # Reaction 649 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.43, -2.195, -0.2314, 0.01381] + - [15.41, 2.139, -0.2363, -6.878e-03] + - [-0.7284, 0.6428, 0.02884, -0.02882] + - [-0.4598, 0.03179, 0.03993, 1.438e-03] + - [-0.1137, -0.01277, -2.067e-03, 2.606e-03] + - [-0.02517, 0.03065, -5.428e-03, -1.559e-03] + note: |- + Reaction index: Chemkin #649; RMG #25469 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), C8H12O2(3210); +- equation: C8H12O2(4192) <=> C8H12O2(2847) # Reaction 650 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.404, -1.671, -0.3339, -0.04041] + - [10.62, 1.798, -0.02079, -0.01759] + - [-1.091, 0.7125, -0.02417, 9.518e-03] + - [-0.8627, 0.2584, 0.01545, -9.98e-03] + - [-0.3577, 0.05984, 0.01399, -2.775e-04] + - [-0.1003, 0.01107, -0.01179, 4.799e-03] + note: |- + Reaction index: Chemkin #650; RMG #25467 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), C8H12O2(2847); +- equation: C8H12O2(3189) <=> C8H12O2(4192) # Reaction 651 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.455, -0.2586, -0.1747, 0.01148] + - [0.5173, 2.127, -0.1688, 1.43e-03] + - [-1.366, 0.6976, 0.07043, -0.02746] + - [-0.8029, 0.06199, 0.07038, 1.055e-03] + - [-0.2981, -9.924e-04, 8.262e-03, 2.513e-03] + - [-0.1081, 0.03974, -7.392e-03, -2.729e-03] + note: |- + Reaction index: Chemkin #651; RMG #23943 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(4192); +- equation: C8H12O2(3601) <=> C8H12O2(4192) # Reaction 652 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.9874, -0.7206, -0.1172, -5.421e-03] + - [3.9, 1.812, -0.1329, 0.02529] + - [-1.043, 0.7639, -4.211e-03, -0.02102] + - [-0.8611, 0.1766, 0.06788, -3.889e-03] + - [-0.4212, -0.01773, 0.01959, 7.42e-03] + - [-0.1373, 8.231e-03, -9.152e-03, -3.317e-05] + note: |- + Reaction index: Chemkin #652; RMG #23984 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(4192); +- equation: C8H12O2(4192) <=> C8H12O2(3525) # Reaction 653 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.3978, 0.4142, -0.1032, 4.877e-03] + - [8.344, 0.7327, -0.172, 4.044e-03] + - [-0.3733, 0.5042, -0.0944, -6.614e-03] + - [-0.255, 0.2659, -0.02423, -0.01133] + - [-0.139, 0.1063, 8.972e-03, -7.432e-03] + - [-0.07273, 0.0357, 0.01113, -9.289e-04] + note: |- + Reaction index: Chemkin #653; RMG #25433 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), C8H12O2(3525); +- equation: C8H12O2(4192) <=> C8H12O2(3461) # Reaction 654 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.89, -0.1131, -0.5456, -0.01083] + - [16.87, 2.161, -0.03305, -0.01918] + - [-0.9382, 0.2742, 0.04586, -4.046e-03] + - [-0.4859, -0.06522, 0.02777, 5.456e-03] + - [-0.1781, -0.0206, 0.01026, 7.137e-03] + - [-0.09304, 0.01798, -2.968e-03, 3.365e-03] + note: |- + Reaction index: Chemkin #654; RMG #25471 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), C8H12O2(3461); +- equation: C8H12O2(4192) <=> OH(18) + 2BF_radical_3(8) # Reaction 655 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.98, -0.3992, -0.4896, 0.02421] + - [23.69, 1.297, 0.02589, -0.06845] + - [-0.7924, 0.1814, 0.08274, -0.01538] + - [-0.3577, -0.04331, 0.03928, 0.01593] + - [-0.1548, 0.01108, -1.6e-04, 5.303e-03] + - [-0.09058, 0.05671, -1.384e-03, -4.905e-03] + note: |- + Reaction index: Chemkin #655; RMG #25472 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), OH(18); C8H12O2(4192), 2BF_radical_3(8); +- equation: C8H12O2(4192) <=> OH(18) + C8H11O(14) # Reaction 656 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.86, 1.194, -0.3897, -0.0985] + - [35.51, 0.01763, 0.02534, 0.01371] + - [-1.721, -0.02845, 0.01695, 0.02579] + - [-0.7069, 0.06281, 0.02745, 4.915e-03] + - [-0.273, 0.03873, 8.831e-03, -5.084e-03] + - [-0.1211, 0.0229, 8.418e-03, 8.005e-04] + note: |- + Reaction index: Chemkin #656; RMG #25473 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), OH(18); C8H12O2(4192), C8H11O(14); +- equation: R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_0(2) # Reaction 657 + rate-constant: {A: 5.95314e-05, b: 4.904, Ea: 7.786} + note: |- + Reaction index: Chemkin #657; RMG #74 + Library reaction: 2BF_kinetics_wo_rotors + Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(40), P1_44(41); +- equation: H_rad(19) + R1_44(40) (+M) <=> P1_44(41) (+M) # Reaction 658 + type: falloff + low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2.44} + high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 0.383} + Troe: {A: 0.783, T3: 74.0, T1: 2940.0, T2: 6960.0} + efficiencies: {P1_44(41): 2.0, H2O(27): 6.0, H2(23): 2.0, CO(108): 1.5} + note: |- + Reaction index: Chemkin #658; RMG #242 + Library reaction: CurranPentane + Flux pairs: H_rad(19), P1_44(41); R1_44(40), P1_44(41); +- equation: H_rad(19) + P1_44(41) <=> H2(23) + R1_44(40) # Reaction 659 + rate-constant: {A: 6.14e+05, b: 2.5, Ea: 9.587} + note: |- + Reaction index: Chemkin #659; RMG #243 + Library reaction: CurranPentane + Flux pairs: P1_44(41), R1_44(40); H_rad(19), H2(23); +- equation: hydroperoxyl(17) + R1_44(40) <=> O2(16) + P1_44(41) # Reaction 660 + rate-constant: {A: 1.16e+05, b: 2.23, Ea: -3.022} + note: |- + Reaction index: Chemkin #660; RMG #261 + Library reaction: CurranPentane + Flux pairs: R1_44(40), P1_44(41); hydroperoxyl(17), O2(16); +- equation: R1_44(40) + C2H5(127) <=> P1_44(41) + C2H4(103) # Reaction 661 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: -2.921} + note: |- + Reaction index: Chemkin #661; RMG #319 + Library reaction: CurranPentane + Flux pairs: C2H5(127), C2H4(103); R1_44(40), P1_44(41); +- equation: P1_44(41) + NC3H7O2(178) <=> R1_44(40) + NC3H7O2H(179) # Reaction 662 + rate-constant: {A: 1.12e+13, b: 0.0, Ea: 24.64} + note: |- + Reaction index: Chemkin #662; RMG #1031 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(178), NC3H7O2H(179); P1_44(41), R1_44(40); +- equation: CH2O(86) + R1_44(40) <=> H_rad(19) + CO(108) + P1_44(41) # Reaction 663 + rate-constant: {A: 1.9e+11, b: 0.887, Ea: 24.224} + note: |- + Reaction index: Chemkin #663; RMG #3300 + Library reaction: NOx2018 + Flux pairs: CH2O(86), CO(108); R1_44(40), H_rad(19); R1_44(40), P1_44(41); +- equation: R1_44(40) + IC3H7(176) <=> P1_44(41) + C3H6(177) # Reaction 664 + rate-constant: {A: 2.2e+14, b: -0.68, Ea: 0.0} + note: |- + Reaction index: Chemkin #664; RMG #4313 + Library reaction: JetSurF2.0 + Flux pairs: IC3H7(176), C3H6(177); R1_44(40), P1_44(41); +- equation: R1_44(40) + NC3H7(175) <=> P1_44(41) + C3H6(177) # Reaction 665 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #665; RMG #4320 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(175), C3H6(177); R1_44(40), P1_44(41); +- equation: R1_44(40) + PC4H9(264) <=> P1_44(41) + C4H8-1(270) # Reaction 666 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #666; RMG #4351 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(264), C4H8-1(270); R1_44(40), P1_44(41); +- equation: R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_2(6) # Reaction 667 + rate-constant: {A: 0.01606, b: 4.34, Ea: 6.61} + note: |- + Reaction index: Chemkin #667; RMG #11656 + Template reaction: H_Abstraction + Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_1(4) # Reaction 668 + rate-constant: {A: 0.01606, b: 4.34, Ea: 6.61} + note: |- + Reaction index: Chemkin #668; RMG #11657 + Template reaction: H_Abstraction + Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: P1_44(41) + 2BF_radical_3(8) <=> R1_44(40) + 2BF(1) # Reaction 669 + rate-constant: {A: 0.0424, b: 4.34, Ea: 24.9} + note: |- + Reaction index: Chemkin #669; RMG #11658 + Template reaction: H_Abstraction + Flux pairs: P1_44(41), R1_44(40); 2BF_radical_3(8), 2BF(1); + From training reaction 830 used for C_methane;C_rad/H/CdCs + Exact match found for rate rule [C_methane;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: P1_44(41) + C8H11O(10) <=> R1_44(40) + 2BF(1) # Reaction 670 + rate-constant: {A: 0.01032, b: 4.34, Ea: 13.4} + note: |- + Reaction index: Chemkin #670; RMG #11659 + Template reaction: H_Abstraction + Flux pairs: P1_44(41), R1_44(40); C8H11O(10), 2BF(1); + From training reaction 844 used for C_methane;Cd_rad/Cd + Exact match found for rate rule [C_methane;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: P1_44(41) + C8H11O(12) <=> R1_44(40) + 2BF(1) # Reaction 671 + rate-constant: {A: 0.01032, b: 4.34, Ea: 13.4} + note: |- + Reaction index: Chemkin #671; RMG #11660 + Template reaction: H_Abstraction + Flux pairs: P1_44(41), R1_44(40); C8H11O(12), 2BF(1); + From training reaction 844 used for C_methane;Cd_rad/Cd + Exact match found for rate rule [C_methane;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: P1_44(41) + C8H11O(14) <=> R1_44(40) + 2BF(1) # Reaction 672 + rate-constant: {A: 0.02203579, b: 4.34, Ea: 9.811} + note: |- + Reaction index: Chemkin #672; RMG #11661 + Template reaction: H_Abstraction + Flux pairs: P1_44(41), R1_44(40); C8H11O(14), 2BF(1); + Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: H2O2(28) (+M) <=> OH(18) + OH(18) (+M) # Reaction 673 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 48.75} + Troe: {A: 0.42, T3: 1.0e+30, T1: 1.0e+30} + efficiencies: {N2: 1.5, H2O(27): 7.5, H2O2(28): 7.7, H2(23): 3.7, O2(16): 1.2, + CO(108): 2.8} + note: |- + Reaction index: Chemkin #673; RMG #23 + Library reaction: primaryH2O2 + Flux pairs: H2O2(28), OH(18); H2O2(28), OH(18); +- equation: H_rad(19) + H2O2(28) <=> hydroperoxyl(17) + H2(23) # Reaction 674 + rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4.3} + note: |- + Reaction index: Chemkin #674; RMG #24 + Library reaction: primaryH2O2 + Flux pairs: H2O2(28), hydroperoxyl(17); H_rad(19), H2(23); +- equation: hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28) # Reaction 675 + duplicate: true + rate-constant: {A: 1.03e+14, b: 0.0, Ea: 11.04} + note: |- + Reaction index: Chemkin #675; RMG #33 + Library reaction: primaryH2O2 +- equation: hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28) # Reaction 676 + duplicate: true + rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1.409} + note: |- + Reaction index: Chemkin #676; RMG #33 + Library reaction: primaryH2O2 +- equation: hydroperoxyl(17) + hydroperoxyl(17) + M <=> O2(16) + H2O2(28) + + M # Reaction 677 + type: three-body + rate-constant: {A: 6.84e+14, b: 0.0, Ea: -1.95} + note: |- + Reaction index: Chemkin #677; RMG #34 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), H2O2(28); hydroperoxyl(17), O2(16); +- equation: H_rad(19) + hydroperoxyl(17) + M <=> H2O2(28) + M # Reaction 678 + type: three-body + rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27} + note: |- + Reaction index: Chemkin #678; RMG #49 + Library reaction: primaryH2O2 + Flux pairs: H_rad(19), H2O2(28); hydroperoxyl(17), H2O2(28); +- equation: hydroperoxyl(17) + P1_44(41) <=> H2O2(28) + R1_44(40) # Reaction 679 + rate-constant: {A: 16.95, b: 3.74, Ea: 21.01} + note: |- + Reaction index: Chemkin #679; RMG #246 + Library reaction: CurranPentane + Flux pairs: P1_44(41), R1_44(40); hydroperoxyl(17), H2O2(28); +- equation: hydroperoxyl(17) + CH2O(86) <=> H_rad(19) + H2O2(28) + CO(108) # Reaction 680 + rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.12} + note: |- + Reaction index: Chemkin #680; RMG #3298 + Library reaction: NOx2018 + Flux pairs: CH2O(86), CO(108); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(28); +- equation: hydroperoxyl(17) + C2H5(127) <=> H2O2(28) + C2H4(103) # Reaction 681 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #681; RMG #4291 + Library reaction: JetSurF2.0 + Flux pairs: C2H5(127), C2H4(103); hydroperoxyl(17), H2O2(28); +- equation: H2O2(28) + 2BF_radical_2(6) <=> hydroperoxyl(17) + 2BF(1) # Reaction 682 + rate-constant: {A: 2.101105e-03, b: 4.133, Ea: 0.542} + note: |- + Reaction index: Chemkin #682; RMG #6940 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_2(6), 2BF(1); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(28) + 2BF_radical_1(4) <=> hydroperoxyl(17) + 2BF(1) # Reaction 683 + rate-constant: {A: 2.101105e-03, b: 4.133, Ea: 0.542} + note: |- + Reaction index: Chemkin #683; RMG #6941 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_1(4), 2BF(1); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF(1) <=> H2O2(28) + 2BF_radical_3(8) # Reaction 684 + rate-constant: {A: 2.743822e-03, b: 4.451, Ea: 7.588} + note: |- + Reaction index: Chemkin #684; RMG #6942 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), H2O2(28); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(28) + 2BF_radical_0(2) <=> hydroperoxyl(17) + 2BF(1) # Reaction 685 + rate-constant: {A: 1.773899, b: 3.328, Ea: 1.143} + note: |- + Reaction index: Chemkin #685; RMG #6943 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_0(2), 2BF(1); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(28) + C8H11O(10) <=> hydroperoxyl(17) + 2BF(1) # Reaction 686 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #686; RMG #6944 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(10), 2BF(1); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(28) + C8H11O(12) <=> hydroperoxyl(17) + 2BF(1) # Reaction 687 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #687; RMG #6945 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(12), 2BF(1); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(28) + C8H11O(14) <=> hydroperoxyl(17) + 2BF(1) # Reaction 688 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #688; RMG #6946 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(14), 2BF(1); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_3(8) <=> H2O2(28) + C8H10O(1422) # Reaction 689 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #689; RMG #7193 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + NC3H7(175) <=> H2O2(28) + C3H6(177) # Reaction 690 + rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} + note: |- + Reaction index: Chemkin #690; RMG #7344 + Template reaction: Disproportionation + Flux pairs: NC3H7(175), C3H6(177); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + PB8(20) <=> H2O2(28) + 2BF(1) # Reaction 691 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #691; RMG #25805 + Template reaction: Disproportionation + Flux pairs: hydroperoxyl(17), H2O2(28); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +- equation: hydroperoxyl(17) + PB9(21) <=> H2O2(28) + 2BF(1) # Reaction 692 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #692; RMG #25806 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + PB10(22) <=> H2O2(28) + 2BF(1) # Reaction 693 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #693; RMG #25807 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + 2BF_radical_2(6) <=> C4H8-1(270) + 2BF(1) # Reaction 694 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #694; RMG #25931 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C4H8-1(270); PC4H9(264), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + 2BF_radical_1(4) <=> C4H8-1(270) + 2BF(1) # Reaction 695 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #695; RMG #25933 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); PC4H9(264), C4H8-1(270); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + 2BF_radical_3(8) <=> C4H8-1(270) + 2BF(1) # Reaction 696 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.097} + note: |- + Reaction index: Chemkin #696; RMG #25935 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); PC4H9(264), C4H8-1(270); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + 2BF_radical_0(2) <=> C4H8-1(270) + 2BF(1) # Reaction 697 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #697; RMG #25937 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); PC4H9(264), C4H8-1(270); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + C8H11O(10) <=> C4H8-1(270) + 2BF(1) # Reaction 698 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #698; RMG #25939 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); PC4H9(264), C4H8-1(270); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + C8H11O(12) <=> C4H8-1(270) + 2BF(1) # Reaction 699 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #699; RMG #25941 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); PC4H9(264), C4H8-1(270); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: PC4H9(264) + C8H11O(14) <=> C4H8-1(270) + 2BF(1) # Reaction 700 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #700; RMG #25943 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); PC4H9(264), C4H8-1(270); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + PB8(20) <=> P1_44(41) + 2BF(1) # Reaction 701 + rate-constant: {A: 3.54362e+12, b: -0.187, Ea: 0.0} + note: |- + Reaction index: Chemkin #701; RMG #25961 + Template reaction: Disproportionation + Flux pairs: R1_44(40), P1_44(41); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +- equation: R1_44(40) + PB9(21) <=> P1_44(41) + 2BF(1) # Reaction 702 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #702; RMG #25962 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + PB10(22) <=> P1_44(41) + 2BF(1) # Reaction 703 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #703; RMG #25963 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CH3O2(122) + C5H5O(1326) <=> CH3O2(122) + C5H5O(1347) # Reaction 704 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.27, -0.05501, -0.03704, -0.0195] + - [25.93, 0.03595, 0.02365, 0.01185] + - [0.3044, 7.942e-05, 2.886e-04, 3.981e-04] + - [0.09289, 2.879e-04, 1.938e-04, 1.043e-04] + - [0.02602, 2.678e-04, 1.816e-04, 9.694e-05] + - [6.687e-03, 1.131e-04, 7.861e-05, 4.396e-05] + note: |- + Reaction index: Chemkin #704; RMG #26074 + PDep reaction: PDepNetwork #252 + Flux pairs: C5H5O(1326), C5H5O(1347); CH3O2(122), CH3O2(122); +- equation: C6H11O(3037) <=> C6H11O(2185) # Reaction 705 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.338, 0.4695, -0.1133, 7.767e-03] + - [3.084, 0.8161, -0.1767, 2.682e-03] + - [-0.2967, 0.5545, -0.08385, -0.01419] + - [-0.2595, 0.3105, -0.01874, -0.0155] + - [-0.1584, 0.146, 6.962e-03, -7.332e-03] + - [-0.07777, 0.05291, 0.01148, -6.323e-04] + note: |- + Reaction index: Chemkin #705; RMG #26189 + PDep reaction: PDepNetwork #276 + Flux pairs: C6H11O(3037), C6H11O(2185); +- equation: C6H11O(3037) <=> CH2CO(107) + PC4H9(264) # Reaction 706 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.107, -0.5716, -0.4232, 0.05112] + - [12.71, 1.05, -0.05529, -0.07034] + - [-0.249, 0.3616, 0.07302, -0.03126] + - [-0.1633, 0.2123, 0.03472, -9.587e-03] + - [-0.05446, 0.1162, 0.01357, -2.031e-03] + - [-0.02108, 0.03034, 9.455e-03, 8.786e-04] + note: |- + Reaction index: Chemkin #706; RMG #26257 + PDep reaction: PDepNetwork #276 + Flux pairs: C6H11O(3037), CH2CO(107); C6H11O(3037), PC4H9(264); +- equation: CH3CO(104) (+M) <=> CO(108) + R1_44(40) (+M) # Reaction 707 + type: falloff + low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 14.6} + high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 16.9} + Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} + note: |- + Reaction index: Chemkin #707; RMG #371 + Library reaction: CurranPentane + Flux pairs: CH3CO(104), CO(108); CH3CO(104), R1_44(40); +- equation: H_rad(19) + CH3CO(104) <=> H2(23) + CH2CO(107) # Reaction 708 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #708; RMG #372 + Library reaction: CurranPentane + Flux pairs: CH3CO(104), CH2CO(107); H_rad(19), H2(23); +- equation: R1_44(40) + CH3CO(104) <=> P1_44(41) + CH2CO(107) # Reaction 709 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #709; RMG #374 + Library reaction: CurranPentane + Flux pairs: CH3CO(104), CH2CO(107); R1_44(40), P1_44(41); +- equation: CH3CO(104) (+M) <=> H_rad(19) + CH2CO(107) (+M) # Reaction 710 + type: falloff + low-P-rate-constant: {A: 1.516e+51, b: -10.27, Ea: 55.39} + high-P-rate-constant: {A: 9.413e+07, b: 1.917, Ea: 44.987} + Troe: {A: 0.6009, T3: 8.1e+09, T1: 668.0, T2: 5.0e+09} + note: |- + Reaction index: Chemkin #710; RMG #394 + Library reaction: CurranPentane + Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CH2CO(107); +- equation: H_rad(19) + CH2CHO(73) <=> H_rad(19) + CH3CO(104) # Reaction 711 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #711; RMG #3271 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(73), CH3CO(104); H_rad(19), H_rad(19); +- equation: OH(18) + CH3CO(104) <=> OH(18) + CO(108) + R1_44(40) # Reaction 712 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #712; RMG #3279 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(104), CO(108); OH(18), OH(18); OH(18), R1_44(40); +- equation: O2(16) + CH3CO(104) <=> hydroperoxyl(17) + CH2CO(107) # Reaction 713 + rate-constant: {A: 2.3e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #713; RMG #3281 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(104), CH2CO(107); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + CH3CO(104) <=> H_rad(19) + CO(108) + R1_44(40) # Reaction 714 + rate-constant: {A: 1.2e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #714; RMG #3421 + Library reaction: NOx2018 + Flux pairs: CH3CO(104), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); +- equation: O2(16) + CH3CO(104) <=> OH(18) + CO(108) + CH2O(86) # Reaction 715 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 5.1e+22, b: -3.524, Ea: 3.255} + - {P: 1.0 atm, A: 4.9e+23, b: -3.712, Ea: 5.895} + - {P: 10.0 atm, A: 4.8e+22, b: -3.303, Ea: 8.598} + note: |- + Reaction index: Chemkin #715; RMG #3422 + Library reaction: NOx2018 + Flux pairs: CH3CO(104), CH2O(86); O2(16), OH(18); O2(16), CO(108); +- equation: CH2CHO(73) <=> CH3CO(104) # Reaction 716 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.106, 0.3691, -0.072, 4.557e-03] + - [10.87, 0.5842, -0.08643, -4.991e-03] + - [-0.1572, 0.3153, -0.01045, -0.01292] + - [-0.1278, 0.1184, 0.01956, -6.578e-03] + - [-0.06142, 0.02608, 0.01608, 6.57e-04] + - [-0.02242, -2.674e-03, 5.992e-03, 2.579e-03] + note: |- + Reaction index: Chemkin #716; RMG #18996 + PDep reaction: PDepNetwork #216 + Flux pairs: CH2CHO(73), CH3CO(104); +- equation: C6H11O(2185) <=> CH3CO(104) + C4H8-1(270) # Reaction 717 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.7301, -1.201, -0.2167, 0.02938] + - [9.641, 1.12, -0.2054, -0.01577] + - [-0.2829, 0.5574, -0.01726, -0.03743] + - [-0.112, 0.2576, 0.02229, -0.01545] + - [-0.07135, 0.1116, 0.01801, -1.807e-03] + - [-0.06647, 0.03102, 0.01364, 1.017e-03] + note: |- + Reaction index: Chemkin #717; RMG #19623 + PDep reaction: PDepNetwork #207 + Flux pairs: C6H11O(2185), CH3CO(104); C6H11O(2185), C4H8-1(270); +- equation: CH3CO(104) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1) # Reaction 718 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #718; RMG #20106 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(104) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1) # Reaction 719 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #719; RMG #20109 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(104) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1) # Reaction 720 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.445} + note: |- + Reaction index: Chemkin #720; RMG #20112 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(104) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1) # Reaction 721 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #721; RMG #20115 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(104) + C8H11O(10) <=> CH2CO(107) + 2BF(1) # Reaction 722 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #722; RMG #20118 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(104) + C8H11O(12) <=> CH2CO(107) + 2BF(1) # Reaction 723 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #723; RMG #20121 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(104) + C8H11O(14) <=> CH2CO(107) + 2BF(1) # Reaction 724 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #724; RMG #20124 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); CH3CO(104), CH2CO(107); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: C6H11O(3037) <=> CH3CO(104) + C4H8-1(270) # Reaction 725 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.719, 0.497, -0.1197, 0.01236] + - [6.329, 0.7049, -0.09948, -0.02314] + - [-0.3606, 0.3719, 6.585e-03, -0.03168] + - [-0.214, 0.1713, 0.02946, -0.01307] + - [-0.1046, 0.05497, 0.0282, -1.278e-03] + - [-0.03648, -4.681e-03, 0.02091, 3.182e-03] + note: |- + Reaction index: Chemkin #725; RMG #26168 + PDep reaction: PDepNetwork #276 + Flux pairs: C6H11O(3037), CH3CO(104); C6H11O(3037), C4H8-1(270); +- equation: 2BF_radical_2(6) <=> R1_44(40) + C7H8O(1423) # Reaction 726 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.7072, 0.7537, 0.106, -9.575e-03] + - [10.13, 0.1982, -0.1577, 0.04732] + - [-0.1317, 0.2392, -0.1047, 4.46e-03] + - [-0.1983, 0.1679, -0.04008, -5.836e-03] + - [-0.1149, 0.1049, -7.957e-03, -0.01958] + - [-0.04183, 0.04541, 8.838e-03, -0.01781] + note: |- + Reaction index: Chemkin #726; RMG #7515 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(1423); +- equation: 2BF_radical_0(2) <=> R1_44(40) + C7H8O(1423) # Reaction 727 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.168, -0.6166, -0.197, 0.03095] + - [13.02, 1.079, -0.1069, -3.091e-03] + - [0.3187, 0.5179, -0.0634, -0.04415] + - [-0.1557, 0.2845, 0.01071, -0.02122] + - [-0.1435, 0.1062, 0.03489, -0.01473] + - [-0.07458, 9.543e-03, 0.031, -5.798e-03] + note: |- + Reaction index: Chemkin #727; RMG #7972 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(1423); +- equation: 2BF_radical_1(4) <=> R1_44(40) + C7H8O(1423) # Reaction 728 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.465, 0.1177, -0.143, -4.95e-03] + - [14.53, 0.8731, -0.06884, -0.01617] + - [0.4309, 0.3057, -0.04022, 0.01165] + - [-0.04711, 0.1808, -6.501e-03, -6.902e-03] + - [-0.1433, 0.1126, 0.02626, -0.01986] + - [-0.09335, 0.0283, 0.02798, -0.01074] + note: |- + Reaction index: Chemkin #728; RMG #8113 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(1423); +- equation: 2BF_radical_3(8) <=> R1_44(40) + C7H8O(1423) # Reaction 729 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.278, -0.8518, 0.01975, 2.588e-04] + - [16.75, 0.8568, -0.2957, 0.03068] + - [0.2096, 0.5831, -0.1347, -0.02648] + - [-0.06464, 0.2517, -6.096e-03, -0.02391] + - [-0.0806, 0.08961, 0.02592, -0.01824] + - [-0.06709, 0.03312, 0.01786, -7.832e-03] + note: |- + Reaction index: Chemkin #729; RMG #8366 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(1423); +- equation: C8H11O(10) <=> R1_44(40) + C7H8O(1423) # Reaction 730 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.7601, 0.4412, -0.07498, -0.03788] + - [6.531, 0.5357, -0.07735, 0.06061] + - [0.2578, 0.3305, -0.07448, -3.023e-03] + - [-0.08415, 0.1626, -0.01641, -0.01546] + - [-0.07018, 0.06743, 8.52e-03, -0.02301] + - [-0.05191, 0.02285, 0.02073, -0.01562] + note: |- + Reaction index: Chemkin #730; RMG #8537 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(1423); +- equation: C8H11O(12) <=> R1_44(40) + C7H8O(1423) # Reaction 731 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.09943, -0.2606, -0.2092, -0.04708] + - [7.152, 1.264, -0.04621, 0.02424] + - [0.5108, 0.2036, -0.01357, 0.01304] + - [-0.02043, 0.1384, -0.02799, -5.271e-03] + - [-0.1713, 0.1117, 0.01221, -0.02386] + - [-0.1181, 0.03479, 0.03016, -0.01377] + note: |- + Reaction index: Chemkin #731; RMG #8678 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(1423); +- equation: C8H11O(14) <=> R1_44(40) + C7H8O(1423) # Reaction 732 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6954, -0.7606, 0.03746, 0.01472] + - [6.574, 0.9926, -0.25, 0.02446] + - [0.1337, 0.6483, -0.08294, -0.03089] + - [-0.2141, 0.3103, 4.729e-03, -0.01733] + - [-0.1866, 0.1284, 0.01842, -9.303e-03] + - [-0.1037, 0.03016, 0.01654, -5.932e-03] + note: |- + Reaction index: Chemkin #732; RMG #8816 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(1423); +- equation: C8H11O(1442) <=> R1_44(40) + C7H8O(1423) # Reaction 733 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.528, 0.4878, 0.04505, 0.01789] + - [10.82, 0.3344, -0.1462, 0.01289] + - [-3.47e-04, 0.2591, -0.1008, -2.593e-03] + - [-0.1829, 0.1836, -0.04027, -9.464e-03] + - [-0.1548, 0.1114, -3.514e-03, -0.01692] + - [-0.07521, 0.04717, 0.01182, -0.01443] + note: |- + Reaction index: Chemkin #733; RMG #13933 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(1423); +- equation: C8H11O(1433) <=> R1_44(40) + C7H8O(1423) # Reaction 734 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.6063, 0.06032, -0.184, -0.04596] + - [9.785, 0.5225, -0.0747, 0.02069] + - [-0.0782, 0.3735, -0.05343, 2.572e-03] + - [-0.1283, 0.2448, -0.01012, -6.317e-03] + - [-0.09257, 0.1067, 3.486e-03, -0.01306] + - [-0.05328, 0.0254, 9.746e-03, -0.01178] + note: |- + Reaction index: Chemkin #734; RMG #14158 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(1423); +- equation: C3H6(177) + C5H5O(1326) <=> R1_44(40) + C7H8O(1423) # Reaction 735 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.714, -1.571, -0.08654, -0.01377] + - [13.32, 0.8566, -0.03078, 0.02135] + - [0.6678, 0.2486, -0.0748, 1.448e-03] + - [0.1107, 0.1425, -0.01041, -0.0232] + - [-0.0115, 0.07611, 0.0335, -0.019] + - [-0.03481, 7.466e-03, 0.02879, -6.849e-03] + note: |- + Reaction index: Chemkin #735; RMG #15515 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C7H8O(1423); C3H6(177), R1_44(40); +- equation: CH3CO(104) <=> H_rad(19) + CHCHO(145) # Reaction 736 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.9, 1.06, -0.321, -0.02166] + - [28.47, 0.564, 0.1153, -0.03517] + - [-0.1876, 0.1441, 0.06151, 1.783e-04] + - [-0.1256, 0.02842, 0.02261, 7.731e-03] + - [-0.06075, -2.807e-03, 4.563e-03, 4.928e-03] + - [-0.02349, -7.433e-03, -1.341e-03, 1.716e-03] + note: |- + Reaction index: Chemkin #736; RMG #26291 + PDep reaction: PDepNetwork #278 + Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CHCHO(145); +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1422) # Reaction 737 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #737; RMG #26531 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 738 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #738; RMG #6148 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 739 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #739; RMG #6152 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 740 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #740; RMG #6156 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 741 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #741; RMG #6160 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 742 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #742; RMG #6164 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 743 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #743; RMG #6168 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 744 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #744; RMG #6172 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C8H13O(1335) <=> hydroperoxyl(17) + 2BF(1) # Reaction 745 + rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #745; RMG #6939 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: PB8(20) <=> C8H13O(1335) # Reaction 746 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.331, 0.5596, -0.1112, 2.347e-03] + - [10.67, 0.909, -0.1524, -7.544e-03] + - [-0.4908, 0.524, -0.04938, -0.01423] + - [-0.2973, 0.2437, -1.169e-03, -7.372e-03] + - [-0.1713, 0.1121, 4.735e-03, -5.62e-04] + - [-0.1008, 0.05492, 3.055e-03, 8.366e-04] + note: |- + Reaction index: Chemkin #746; RMG #7716 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), C8H13O(1335); +- equation: PB10(22) <=> C8H13O(1335) # Reaction 747 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.356, 0.5637, -0.09419, 0.01196] + - [5.991, 0.9426, -0.1229, 2.294e-03] + - [-0.6012, 0.6195, -0.04433, -0.0116] + - [-0.4008, 0.3269, 2.415e-03, -0.01243] + - [-0.2112, 0.1343, 0.01676, -7.791e-03] + - [-0.09118, 0.03871, 0.01275, -2.928e-03] + note: |- + Reaction index: Chemkin #747; RMG #7773 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), C8H13O(1335); +- equation: PB9(21) <=> C8H13O(1335) # Reaction 748 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.82, -0.3353, -0.1908, 0.02443] + - [11.01, 1.852, -0.1063, -0.03417] + - [-0.2351, 0.6939, -4.897e-03, -0.03699] + - [-0.381, 0.2891, 0.02535, -9.123e-03] + - [-0.2622, 0.1477, 0.02732, 7.301e-03] + - [-0.1481, 0.05432, 0.01247, 6.751e-03] + note: |- + Reaction index: Chemkin #748; RMG #8944 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), C8H13O(1335); +- equation: H_rad(19) + 2BF(1) <=> C8H13O(1335) # Reaction 749 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.83, 0.3379, -0.078, 4.314e-04] + - [0.977, 0.566, -0.116, -6.119e-03] + - [-0.1377, 0.3426, -0.04363, -0.01414] + - [-0.1161, 0.1623, 6.408e-04, -0.01251] + - [-0.06826, 0.06959, 0.01126, -6.442e-03] + - [-0.03719, 0.02843, 9.802e-03, -2.398e-03] + note: |- + Reaction index: Chemkin #749; RMG #12343 + PDep reaction: PDepNetwork #114 + Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); +- equation: H_rad(19) + 2BF(1) <=> C8H13O(1335) # Reaction 750 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.27, -1.308, -0.0949, 0.0144] + - [3.322, 0.8848, -0.03428, -0.01362] + - [0.1632, 0.3896, 0.04342, -0.02018] + - [-0.01485, 0.1076, 0.04578, -7.008e-03] + - [-0.03415, -0.02407, 0.02617, 3.659e-03] + - [-0.0177, -0.05446, 5.63e-03, 6.797e-03] + note: |- + Reaction index: Chemkin #750; RMG #12391 + PDep reaction: PDepNetwork #116 + Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); +- equation: C8H13O(1572) <=> C8H13O(1335) # Reaction 751 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.013, -0.3214, -0.4041, -0.02958] + - [6.743, 2.349, 0.03602, -0.01708] + - [-0.3514, 0.6762, 0.02301, -0.01993] + - [-0.359, 0.2017, 0.02006, -3.113e-03] + - [-0.1929, 0.08523, 0.02253, 8.023e-03] + - [-0.1094, 0.0282, 0.01279, 5.119e-03] + note: |- + Reaction index: Chemkin #751; RMG #13168 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), C8H13O(1335); +- equation: C8H13O(1583) <=> C8H13O(1335) # Reaction 752 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.325, -0.09476, -0.4265, 0.01583] + - [1.548, 1.693, -0.08062, -0.05901] + - [-0.3149, 0.7137, 0.04362, -0.01217] + - [-0.284, 0.2776, 0.04471, -8.149e-04] + - [-0.208, 0.08435, 0.02723, 1.457e-03] + - [-0.1289, 0.01128, 0.01123, 1.812e-03] + note: |- + Reaction index: Chemkin #752; RMG #16006 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), C8H13O(1335); +- equation: NC3H7O2(178) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1) # Reaction 753 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #753; RMG #16595 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); NC3H7O2(178), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H6OOH1-3(195) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1) # Reaction 754 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #754; RMG #16598 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + C8H13O(1335) <=> H2(23) + 2BF(1) # Reaction 755 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #755; RMG #19004 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C8H12O2(3189) + C8H13O(1335) <=> 2BF(1) + C8H13O2(2841) # Reaction 756 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #756; RMG #19288 + Template reaction: Disproportionation + Flux pairs: C8H12O2(3189), C8H13O2(2841); C8H13O(1335), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(145) + C8H13O(1335) <=> CH2CHO(73) + 2BF(1) # Reaction 757 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #757; RMG #20150 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); CHCHO(145), CH2CHO(73); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C8H13O(1335) <=> H2O2(28) + 2BF(1) # Reaction 758 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #758; RMG #25808 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + C8H13O(1335) <=> P1_44(41) + 2BF(1) # Reaction 759 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #759; RMG #25964 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: PB10(22) <=> PB8(20) # Reaction 760 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.752, -0.6785, -0.2111, 0.01849] + - [9.617, 1.781, -0.1641, -0.01771] + - [-0.4336, 0.7818, 6.84e-03, -0.01963] + - [-0.3891, 0.2894, 0.02514, -5.474e-03] + - [-0.1475, 0.1153, 0.01232, -2.707e-03] + - [-0.06641, 0.04361, 7.106e-03, -2.101e-03] + note: |- + Reaction index: Chemkin #760; RMG #26835 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), PB8(20); +- equation: C8H13O(1583) <=> PB8(20) # Reaction 761 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.08298, -1.096, -0.5549, 7.914e-03] + - [4.38, 2.429, -0.06971, -0.06753] + - [-0.2014, 0.7355, 0.08145, -7.007e-03] + - [-0.238, 0.2127, 0.04332, 5.641e-03] + - [-0.1484, 0.08337, 0.01856, 2.095e-03] + - [-0.1187, 0.02597, 0.01058, 9.045e-04] + note: |- + Reaction index: Chemkin #761; RMG #27030 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), PB8(20); +- equation: PB8(20) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 762 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.59, -0.6756, -0.7693, -0.07082] + - [20.47, 1.281, 0.21, -0.0122] + - [0.06845, 0.4027, 0.1169, -0.01532] + - [-0.1643, 0.1369, 0.05703, 6.039e-03] + - [-0.186, 0.06446, 0.02896, 7.844e-03] + - [-0.1343, 0.01246, 8.918e-03, 4.471e-03] + note: |- + Reaction index: Chemkin #762; RMG #26691 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), CH2CHO(73); PB8(20), C#CCCCC(1348); +- equation: PB8(20) <=> H_rad(19) + C8H12O(1300) # Reaction 763 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.36, 1.216, -0.3799, -0.09125] + - [31.35, 0.5224, 0.197, -2.23e-03] + - [-0.8528, 0.02056, 0.0293, 0.02011] + - [-0.4714, -4.163e-04, 7.391e-03, 0.01035] + - [-0.3235, 0.01595, 9.53e-03, 4.71e-03] + - [-0.1759, 0.01005, 6.235e-03, 2.676e-03] + note: |- + Reaction index: Chemkin #763; RMG #26692 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1300); +- equation: PB9(21) <=> PB10(22) # Reaction 764 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.15, -1.261, -0.2756, 0.0335] + - [12.31, 2.584, -0.06717, -0.04105] + - [-0.2945, 0.856, 0.02443, -0.04166] + - [-0.4611, 0.3253, 0.04324, -4.819e-03] + - [-0.2237, 0.1316, 0.034, 9.004e-03] + - [-0.08559, 0.03335, 8.441e-03, 2.59e-03] + note: |- + Reaction index: Chemkin #764; RMG #26762 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), PB10(22); +- equation: C8H13O(1583) <=> PB9(21) # Reaction 765 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.195, -1.51, -0.5982, 7.895e-03] + - [6.976, 3.09, 0.02154, -0.08116] + - [-0.1234, 0.7881, 0.07812, -0.01981] + - [-0.3609, 0.2332, 0.07399, 0.01951] + - [-0.2437, 0.08001, 0.04284, 0.01614] + - [-0.1212, 0.01716, 5.132e-03, -1.173e-03] + note: |- + Reaction index: Chemkin #765; RMG #27031 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), PB9(21); +- equation: PB9(21) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 766 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.9, -1.407, -0.8257, -0.03203] + - [18.36, 2.185, 0.2027, -0.08996] + - [-0.07409, 0.5384, 0.2352, -3.214e-03] + - [-0.3432, 0.07413, 0.09183, 0.03449] + - [-0.1952, 0.03675, 0.01352, 8.068e-03] + - [-0.08483, 0.01046, -1.515e-03, -1.418e-03] + note: |- + Reaction index: Chemkin #766; RMG #26764 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), CH2CHO(73); PB9(21), C#CCCCC(1348); +- equation: PB9(21) <=> H_rad(19) + C8H12O(1300) # Reaction 767 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.31, 0.9476, -0.5449, -0.163] + - [26.48, 0.7107, 0.3159, 0.05178] + - [-1.158, 0.09402, 0.07516, 0.04084] + - [-0.553, 0.03858, 0.02606, 0.01418] + - [-0.2928, 0.03613, 0.01711, 4.033e-03] + - [-0.1202, 9.063e-03, 4.391e-03, 9.091e-04] + note: |- + Reaction index: Chemkin #767; RMG #26765 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1300); +- equation: C8H13O(1572) <=> PB10(22) # Reaction 768 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.184, -1.13, -0.4606, -0.01898] + - [7.976, 3.053, 0.08078, -0.01894] + - [-0.4791, 0.7839, 0.02914, -0.0325] + - [-0.4654, 0.2132, 0.02982, -1.31e-03] + - [-0.1391, 0.08099, 0.03393, 0.01119] + - [-0.02414, 0.02539, 0.01191, 1.551e-03] + note: |- + Reaction index: Chemkin #768; RMG #26957 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), PB10(22); +- equation: PB10(22) <=> H_rad(19) + C8H12O(1531) # Reaction 769 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.4, 1.75, -0.134, -0.04285] + - [37.11, 0.159, 0.06835, 6.274e-03] + - [0.339, -8.235e-03, -1.299e-03, 1.275e-03] + - [-0.08971, -0.01489, -5.959e-03, 5.168e-04] + - [-0.07709, 0.01514, 7.948e-03, 2.599e-03] + - [-5.009e-03, 6.051e-03, 4.507e-03, 2.58e-03] + note: |- + Reaction index: Chemkin #769; RMG #26838 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1531); +- equation: PB10(22) <=> P3-2(60) + PC4H9(264) # Reaction 770 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.114, -1.964, -0.295, 0.0123] + - [11.25, 2.201, -0.124, -0.03596] + - [-0.29, 0.657, 0.04993, -0.01911] + - [-0.3063, 0.1821, 0.03232, -5.488e-03] + - [-0.03598, 0.07658, 0.01834, -3.353e-03] + - [9.152e-03, 0.02188, 0.01331, -4.652e-04] + note: |- + Reaction index: Chemkin #770; RMG #26839 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), P3-2(60); PB10(22), PC4H9(264); +- equation: PB10(22) <=> hcch(101) + C6H11O(2185) # Reaction 771 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.42, -1.412, -0.5975, -0.03214] + - [17.39, 2.445, 0.1467, -0.04057] + - [-0.1579, 0.4228, 0.09812, -0.02994] + - [-0.4221, 0.09709, 0.1069, 0.01381] + - [-0.08245, 0.04436, 0.02362, 8.052e-03] + - [0.02086, -6.743e-03, -7.255e-03, 1.209e-03] + note: |- + Reaction index: Chemkin #771; RMG #26840 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), hcch(101); PB10(22), C6H11O(2185); +- equation: C8H13O(1583) <=> C8H13O(1572) # Reaction 772 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.821, -1.332, -0.753, -0.03965] + - [7.66, 3.472, 0.1755, -0.05353] + - [-0.3635, 0.6362, 0.07437, -0.01281] + - [-0.4246, 0.1101, 0.07308, 0.0226] + - [-0.1652, 0.0551, 0.05127, 0.01361] + - [-0.06233, 0.01826, 4.689e-03, -5.124e-03] + note: |- + Reaction index: Chemkin #772; RMG #27032 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), C8H13O(1572); +- equation: C8H13O(1572) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 773 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.03, -1.296, -0.8497, -0.04914] + - [13.57, 2.336, 0.2868, -0.08415] + - [-0.3548, 0.4218, 0.2174, 2.167e-03] + - [-0.3053, 0.03938, 0.08179, 0.03405] + - [-0.09596, 0.02382, 9.868e-03, 9.241e-03] + - [-0.04497, 5.026e-03, -3.432e-03, -1.428e-03] + note: |- + Reaction index: Chemkin #773; RMG #26959 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), CH2CHO(73); C8H13O(1572), C#CCCCC(1348); +- equation: C8H13O(1572) <=> H_rad(19) + C8H12O(1300) # Reaction 774 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.63, 0.9853, -0.5259, -0.1577] + - [21.26, 0.7178, 0.3189, 0.05139] + - [-1.406, 0.0841, 0.07063, 0.04011] + - [-0.522, 0.02179, 0.01679, 0.01097] + - [-0.2024, 0.02555, 0.01138, 2.097e-03] + - [-0.09043, 4.657e-03, 2.118e-03, 2.399e-04] + note: |- + Reaction index: Chemkin #774; RMG #26960 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1300); +- equation: C8H13O(1583) <=> H_rad(19) + C8H12O(1531) # Reaction 775 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.45, 1.439, -0.2997, -0.09434] + - [29.94, 0.4379, 0.2039, 0.03619] + - [0.237, 0.01625, 0.02265, 0.01791] + - [-0.0141, -0.02067, -7.671e-03, 1.903e-03] + - [-0.08197, 8.61e-03, 3.929e-03, 9.674e-04] + - [-0.04691, 3.031e-03, 2.384e-03, 1.405e-03] + note: |- + Reaction index: Chemkin #775; RMG #27033 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1531); +- equation: C8H13O(1583) <=> P3-2(60) + PC4H9(264) # Reaction 776 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.8553, -2.311, -0.6126, -6.999e-03] + - [5.787, 2.648, 0.01584, -0.07236] + - [-0.09144, 0.5482, 0.1184, -4.923e-03] + - [-0.1724, 0.1132, 0.0545, 4.538e-03] + - [-0.05795, 0.04961, 0.02802, 3.654e-03] + - [-0.05452, 9.316e-03, 0.01421, 3.0e-03] + note: |- + Reaction index: Chemkin #776; RMG #27034 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), P3-2(60); C8H13O(1583), PC4H9(264); +- equation: C8H13O(1583) <=> hcch(101) + C6H11O(2185) # Reaction 777 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.353, -1.742, -0.8333, -0.05398] + - [11.35, 2.723, 0.2478, -0.06631] + - [-0.1925, 0.3779, 0.1912, -6.773e-03] + - [-0.3582, 0.0774, 0.1103, 0.02672] + - [-0.09611, 0.02887, 7.695e-03, 0.01116] + - [-0.04169, -1.912e-03, -4.527e-03, -2.189e-04] + note: |- + Reaction index: Chemkin #777; RMG #27035 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), hcch(101); C8H13O(1583), C6H11O(2185); +- equation: C8H13O(1335) <=> H_rad(19) + C8H12O(1531) # Reaction 778 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.73, 1.808, -0.1077, -0.0375] + - [40.02, 0.1227, 0.05977, 0.01174] + - [0.5477, -0.0224, -0.01277, -5.111e-03] + - [-7.424e-03, -0.0218, -0.01183, -3.552e-03] + - [-0.1687, 0.01642, 8.815e-03, 2.911e-03] + - [-0.09935, 0.01157, 8.106e-03, 4.373e-03] + note: |- + Reaction index: Chemkin #778; RMG #27335 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1531); +- equation: C8H13O(1335) <=> P3-2(60) + PC4H9(264) # Reaction 779 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.345, -0.938, -0.1938, 1.694e-03] + - [13.19, 1.408, -0.1696, -0.02724] + - [-0.1567, 0.5021, 8.424e-03, -0.01778] + - [-0.2058, 0.1305, 0.02574, -1.168e-03] + - [-0.0733, 0.06629, 0.01156, -3.047e-04] + - [-0.0444, 0.04208, 0.01056, -1.57e-03] + note: |- + Reaction index: Chemkin #779; RMG #27336 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), P3-2(60); C8H13O(1335), PC4H9(264); +- equation: C8H13O(1335) <=> hcch(101) + C6H11O(2185) # Reaction 780 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.47, -0.7857, -0.5807, -0.04157] + - [20.07, 1.885, 0.1729, -0.03572] + - [0.08435, 0.3336, 0.0648, -0.01651] + - [-0.3226, 0.07253, 0.08111, 8.668e-03] + - [-0.1822, 0.06104, 0.03356, 7.616e-03] + - [-0.07562, 0.01843, 1.055e-03, 1.339e-03] + note: |- + Reaction index: Chemkin #780; RMG #27337 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), hcch(101); C8H13O(1335), C6H11O(2185); +- equation: C8H13O(1335) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 781 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.45, -0.3544, -0.6349, -0.04152] + - [19.34, 1.162, 0.14, -0.03333] + - [-0.1768, 0.4288, 0.1297, -0.01522] + - [-0.2196, 0.1576, 0.0672, 6.126e-03] + - [-0.1952, 0.05019, 0.02453, 6.82e-03] + - [-0.1149, -1.746e-03, 4.032e-03, 3.717e-03] + note: |- + Reaction index: Chemkin #781; RMG #27338 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), CH2CHO(73); C8H13O(1335), C#CCCCC(1348); +- equation: C8H13O(1335) <=> H_rad(19) + C8H12O(1300) # Reaction 782 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.15, 1.236, -0.3684, -0.08696] + - [30.35, 0.5511, 0.2135, 3.931e-03] + - [-1.011, 0.03419, 0.03695, 0.0228] + - [-0.4735, 9.511e-04, 7.918e-03, 0.01028] + - [-0.2975, 0.01067, 6.306e-03, 3.295e-03] + - [-0.1465, 3.74e-03, 2.585e-03, 1.266e-03] + note: |- + Reaction index: Chemkin #782; RMG #27339 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1300); +- equation: C7H8O(4707) <=> C7H8O(1423) # Reaction 783 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.001, 0.883, -0.1725, 2.807e-03] + - [2.786, 0.9286, -0.04526, -0.04528] + - [-0.3133, 0.2284, 0.06354, -8.469e-03] + - [-0.1435, 0.04466, 0.02796, 0.01269] + - [-0.1023, 0.03715, 3.432e-03, 7.523e-03] + - [-0.07211, 0.02782, 2.544e-04, 2.715e-03] + note: |- + Reaction index: Chemkin #783; RMG #27639 + PDep reaction: PDepNetwork #291 + Flux pairs: C7H8O(4707), C7H8O(1423); +- equation: C7H8O(4800) <=> C7H8O(1423) # Reaction 784 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.512, 1.92, -0.2112, -0.05047] + - [-0.7229, 0.6053, 0.02964, 0.02886] + - [-0.4904, 0.2278, -0.04436, 8.427e-03] + - [-0.2857, 0.1448, -1.175e-03, -2.827e-03] + - [-0.1631, 0.07512, 0.02119, 7.673e-04] + - [-0.09899, 0.02549, 0.01459, 1.852e-03] + note: |- + Reaction index: Chemkin #784; RMG #28056 + PDep reaction: PDepNetwork #292 + Flux pairs: C7H8O(4800), C7H8O(1423); +- equation: C7H8O(4800) <=> C7H8O(4707) # Reaction 785 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.732, 3.087, 0.04205, -0.07548] + - [-0.765, 0.04181, 0.0591, 0.0922] + - [-0.3378, 0.2076, -0.1075, 0.01533] + - [-0.2798, 0.1962, -0.02438, -0.02222] + - [-0.1818, 0.08313, 0.01915, -8.535e-03] + - [-0.08394, 0.01686, 0.01115, 1.364e-03] + note: |- + Reaction index: Chemkin #785; RMG #27969 + PDep reaction: PDepNetwork #292 + Flux pairs: C7H8O(4800), C7H8O(4707); +- equation: C7H8O(4797) <=> C7H8O(1423) # Reaction 786 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.824, 1.787, -0.2184, -0.05551] + - [0.4213, 0.4868, 0.0529, 0.02247] + - [-0.4596, 0.1832, -0.03012, 0.01397] + - [-0.2819, 0.1382, -0.01005, 1.692e-03] + - [-0.1485, 0.08977, 9.325e-03, 1.436e-03] + - [-0.06924, 0.03874, 9.667e-03, 1.199e-03] + note: |- + Reaction index: Chemkin #786; RMG #28378 + PDep reaction: PDepNetwork #293 + Flux pairs: C7H8O(4797), C7H8O(1423); +- equation: C7H8O(4797) <=> C7H8O(4707) # Reaction 787 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.091, 3.037, 0.02789, -0.08819] + - [0.3268, -0.07511, 0.1071, 0.08045] + - [-0.3636, 0.1, -0.07823, 0.03635] + - [-0.3046, 0.1573, -0.03619, -4.504e-03] + - [-0.1884, 0.08992, 4.421e-03, -5.471e-03] + - [-0.07043, 0.02761, 7.357e-03, -6.562e-04] + note: |- + Reaction index: Chemkin #787; RMG #28322 + PDep reaction: PDepNetwork #293 + Flux pairs: C7H8O(4797), C7H8O(4707); +- equation: C7H8O(4800) <=> C7H8O(4797) # Reaction 788 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.53, 3.434, 0.08739, -0.02784] + - [1.148, -0.1836, -0.06306, 0.037] + - [0.1103, 0.4438, -0.09938, 0.01201] + - [-0.367, 0.2069, 0.01767, -0.03376] + - [-0.1452, 2.577e-03, 0.02776, -9.655e-03] + - [8.775e-03, 1.088e-03, 3.764e-03, 7.513e-03] + note: |- + Reaction index: Chemkin #788; RMG #27971 + PDep reaction: PDepNetwork #292 + Flux pairs: C7H8O(4800), C7H8O(4797); +- equation: O2(16) + C7H8O(4707) <=> O2(16) + C7H8O(4800) # Reaction 789 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.34, -2.013e-06, -1.404e-06, -7.928e-07] + - [29.65, 1.347e-06, 9.402e-07, 5.308e-07] + - [0.1434, -3.712e-08, -2.59e-08, -1.462e-08] + - [0.03866, 4.203e-09, 2.933e-09, 1.656e-09] + - [0.0148, 4.147e-09, 2.894e-09, 1.634e-09] + - [6.228e-03, 8.034e-10, 5.606e-10, 3.165e-10] + note: |- + Reaction index: Chemkin #789; RMG #28503 + PDep reaction: PDepNetwork #301 + Flux pairs: C7H8O(4707), C7H8O(4800); O2(16), O2(16); +- equation: O2(16) + C7H8O(4707) <=> O2(16) + C7H8O(4797) # Reaction 790 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.4, -2.013e-06, -1.404e-06, -7.928e-07] + - [32.63, 1.347e-06, 9.401e-07, 5.307e-07] + - [0.503, -3.715e-08, -2.592e-08, -1.463e-08] + - [0.07935, 4.207e-09, 2.936e-09, 1.657e-09] + - [0.01543, 4.151e-09, 2.896e-09, 1.635e-09] + - [5.22e-03, 8.043e-10, 5.612e-10, 3.168e-10] + note: |- + Reaction index: Chemkin #790; RMG #28504 + PDep reaction: PDepNetwork #301 + Flux pairs: C7H8O(4707), C7H8O(4797); O2(16), O2(16); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(4572) # Reaction 791 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.89, 0.8462, -0.2112, 0.01412] + - [-0.3414, 0.7379, -0.01875, -0.06514] + - [-0.235, 0.1838, 0.06063, -0.01656] + - [-0.1637, 4.385e-03, 0.03168, 0.01049] + - [-0.08381, -0.01457, 6.045e-03, 9.313e-03] + - [-0.0348, -2.76e-03, -4.432e-04, 2.625e-03] + note: |- + Reaction index: Chemkin #791; RMG #26006 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(4572); C5H5O(1326), C6H8O(4572); +- equation: O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 792 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.161} + note: |- + Reaction index: Chemkin #792; RMG #7105 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 793 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 17.376} + note: |- + Reaction index: Chemkin #793; RMG #7114 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(1374) # Reaction 794 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.204, 0.6917, -0.2234, 0.03825] + - [11.0, 0.5122, -0.01736, -0.0494] + - [-0.2555, 0.3235, 0.01459, -0.03162] + - [-0.1982, 0.1723, 0.0257, -0.01511] + - [-0.09513, 0.04777, 0.03019, -2.328e-03] + - [-0.03404, -6.128e-03, 0.02069, 4.479e-03] + note: |- + Reaction index: Chemkin #794; RMG #7450 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1374); +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(1374) # Reaction 795 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.349, 1.128, -0.261, 5.543e-05] + - [11.17, 0.6067, 0.08058, -0.05986] + - [-0.121, 0.09821, 0.07716, 0.01131] + - [-0.1248, 0.05421, 0.02755, 0.01027] + - [-0.09886, 0.04072, 0.01447, 2.485e-03] + - [-0.04443, 5.054e-03, 7.338e-03, 3.576e-03] + note: |- + Reaction index: Chemkin #795; RMG #7482 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1374); +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(1374) # Reaction 796 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.282, -0.1151, -0.1965, 0.02357] + - [14.39, 0.9346, -0.05763, -8.199e-03] + - [0.3143, 0.4174, -0.0679, -0.04002] + - [-0.1498, 0.2287, 0.01204, -0.02499] + - [-0.1276, 0.09648, 0.04748, -0.01034] + - [-0.05634, 7.72e-03, 0.03568, -2.128e-04] + note: |- + Reaction index: Chemkin #796; RMG #8225 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1374); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(1374) # Reaction 797 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.07, -1.477, -0.3047, 0.02347] + - [20.35, 1.711, -0.1886, -0.02977] + - [0.4728, 0.6843, -0.03951, -0.06759] + - [0.01321, 0.2103, 0.06618, -0.02743] + - [-0.06197, 0.04284, 0.05827, 3.381e-03] + - [-0.08424, 5.45e-03, 0.02221, 6.349e-03] + note: |- + Reaction index: Chemkin #797; RMG #8388 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1374); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(1374) # Reaction 798 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.481, 0.6747, -0.4505, -0.03254] + - [6.318, 0.641, 0.1467, -0.02673] + - [0.0239, 0.3039, 0.08506, -0.01306] + - [-0.1161, 0.1316, 0.04104, -3.697e-03] + - [-0.07693, 0.01195, 0.01772, 4.826e-03] + - [-0.05226, -0.01492, 9.043e-03, 7.037e-03] + note: |- + Reaction index: Chemkin #798; RMG #8486 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1374); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(1374) # Reaction 799 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6183, 0.1312, -0.6282, -0.05328] + - [6.878, 1.161, 0.2497, -0.05214] + - [0.3014, 0.2173, 0.1027, 6.768e-03] + - [-0.07475, 0.1205, 0.03218, -1.492e-03] + - [-0.1805, 0.04438, 0.02642, 3.649e-03] + - [-0.1186, -4.484e-03, 0.01653, 9.311e-03] + note: |- + Reaction index: Chemkin #799; RMG #8626 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1374); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(1374) # Reaction 800 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.671, -0.01318, -0.3464, -0.03046] + - [8.026, 1.173, -1.686e-03, -0.03014] + - [0.4315, 0.353, 0.0323, -0.01828] + - [-0.06746, 0.198, 0.07698, -0.02084] + - [-0.1383, 0.07935, 0.06911, 9.259e-03] + - [-0.1027, -0.02016, 0.02332, 0.01934] + note: |- + Reaction index: Chemkin #800; RMG #8764 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1374); +- equation: O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 801 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.173, -1.682, -0.09794, 5.381e-03] + - [2.999, 0.539, -0.1537, 1.267e-03] + - [0.2315, 0.324, -0.06491, -0.01533] + - [-0.1571, 0.1308, 3.432e-03, -0.021] + - [-0.02735, 0.03396, 0.02365, -0.01369] + - [0.04638, 0.01279, 0.01471, -4.085e-03] + note: |- + Reaction index: Chemkin #801; RMG #8952 + PDep reaction: PDepNetwork #41 + Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); +- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 802 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.448, -1.541, -0.1082, -1.856e-03] + - [2.484, 0.7304, -0.1468, -0.01506] + - [0.1317, 0.3523, -0.0224, -0.02667] + - [-0.1528, 0.07862, 0.04089, -0.01832] + - [-0.01164, -5.494e-03, 0.03356, -2.783e-03] + - [0.04777, 5.391e-03, 9.782e-03, 3.548e-03] + note: |- + Reaction index: Chemkin #802; RMG #8962 + PDep reaction: PDepNetwork #42 + Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C8H10O(1374) <=> 2BF_peroxyl_1(5) # Reaction 803 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.52, 0.2961, -0.07502, -2.884e-04] + - [2.57, 0.5234, -0.1244, -4.562e-03] + - [-4.487e-03, 0.3589, -0.06611, -0.01199] + - [-0.1032, 0.1867, -0.01236, -0.01497] + - [-0.06241, 0.07113, 0.01399, -0.01124] + - [-0.02915, 0.02017, 0.01614, -4.975e-03] + note: |- + Reaction index: Chemkin #803; RMG #36180 + PDep reaction: PDepNetwork #381 + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1374), 2BF_peroxyl_1(5); +- equation: hydroperoxyl(17) + C8H10O(1374) <=> 2BF_peroxyl_0(3) # Reaction 804 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.462, 0.2118, -0.06974, 5.381e-03] + - [4.095, 0.3835, -0.1216, 6.619e-03] + - [0.02419, 0.2838, -0.07872, -2.46e-03] + - [-0.06558, 0.1708, -0.03357, -9.764e-03] + - [-0.04973, 0.08351, -3.854e-03, -0.01131] + - [-0.02725, 0.03443, 7.361e-03, -8.24e-03] + note: |- + Reaction index: Chemkin #804; RMG #36190 + PDep reaction: PDepNetwork #382 + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(1374), 2BF_peroxyl_0(3); +- equation: C8H11O(1442) <=> H_rad(19) + C8H10O(1374) # Reaction 805 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.17, -0.3881, -0.2795, 0.03842] + - [15.1, 1.083, -0.02896, -0.03464] + - [0.4636, 0.4455, -0.05947, -0.04286] + - [-0.1299, 0.2486, 0.01327, -0.02821] + - [-0.1689, 0.1022, 0.05179, -7.627e-03] + - [-0.09108, 7.584e-03, 0.03863, 2.832e-03] + note: |- + Reaction index: Chemkin #805; RMG #13957 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1374); +- equation: C8H11O(1433) <=> H_rad(19) + C8H10O(1374) # Reaction 806 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.043, -0.6955, -0.4631, -0.02634] + - [13.99, 1.216, 0.03177, -0.02121] + - [0.3263, 0.5166, -0.01894, -0.03352] + - [-0.09497, 0.2918, 0.04072, -0.02217] + - [-0.1071, 0.09497, 0.05427, -4.284e-03] + - [-0.06662, -0.01144, 0.03216, 3.872e-03] + note: |- + Reaction index: Chemkin #806; RMG #14180 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1374); +- equation: C3H6(177) + C5H5O(1326) <=> H_rad(19) + C8H10O(1374) # Reaction 807 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.936, -0.5715, -0.2155, -0.0228] + - [10.11, 0.5708, 0.1614, -0.02173] + - [0.2471, -0.0129, 0.04536, 0.03361] + - [0.07476, -4.204e-03, -1.112e-03, 6.556e-03] + - [0.03137, 0.01589, 4.163e-03, -9.769e-04] + - [3.171e-03, -2.164e-03, 1.193e-03, 1.206e-03] + note: |- + Reaction index: Chemkin #807; RMG #15469 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C8H10O(1374); C3H6(177), H_rad(19); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1374) # Reaction 808 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.15, -0.1209, -0.4859, -0.07601] + - [16.29, 1.138, 0.09685, -2.896e-03] + - [-0.3586, 0.3173, 0.0798, -0.01071] + - [-0.2939, 0.1096, 0.06376, 5.577e-03] + - [-0.1847, 0.05711, 0.02128, 9.093e-03] + - [-0.117, 0.02878, 2.109e-04, 2.418e-03] + note: |- + Reaction index: Chemkin #808; RMG #23769 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(1374); C6H6O(1445), C8H10O(1374); +- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1) # Reaction 809 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #809; RMG #29530 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1) # Reaction 810 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #810; RMG #29534 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1) # Reaction 811 + duplicate: true + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #811; RMG #29536 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1) # Reaction 812 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #812; RMG #29540 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1) # Reaction 813 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.124} + note: |- + Reaction index: Chemkin #813; RMG #29542 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1) # Reaction 814 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #814; RMG #29546 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + 2BF_radical_0(2) <=> C8H10O(1374) + 2BF(1) # Reaction 815 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #815; RMG #29548 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1) # Reaction 816 + duplicate: true + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #816; RMG #29552 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + C8H11O(10) <=> C8H10O(1374) + 2BF(1) # Reaction 817 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #817; RMG #29554 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1374) + 2BF(1) # Reaction 818 + rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 1.493} + note: |- + Reaction index: Chemkin #818; RMG #29558 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + C8H11O(12) <=> C8H10O(1374) + 2BF(1) # Reaction 819 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #819; RMG #29560 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1374) + 2BF(1) # Reaction 820 + rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 1.481} + note: |- + Reaction index: Chemkin #820; RMG #29564 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + C8H11O(14) <=> C8H10O(1374) + 2BF(1) # Reaction 821 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #821; RMG #29566 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1374) + 2BF(1) # Reaction 822 + rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 1.523} + note: |- + Reaction index: Chemkin #822; RMG #29570 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(4207) # Reaction 823 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.73, 0.5354, -0.2422, -0.05074] + - [16.7, 0.7176, -0.03575, 0.01468] + - [-0.1115, 0.3596, 0.05175, -0.04325] + - [-0.3005, 0.1624, 0.07792, -4.236e-03] + - [-0.1887, 0.04223, 0.02336, 0.01387] + - [-0.06333, -3.979e-03, -8.199e-03, 5.44e-03] + note: |- + Reaction index: Chemkin #823; RMG #23728 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(4207); C6H6O(1445), C8H10O(4207); +- equation: C8H10O(4207) <=> C8H10O(1374) # Reaction 824 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.988, 0.8582, -0.1638, 1.919e-03] + - [2.683, 0.9868, -0.06382, -0.04214] + - [-0.4263, 0.2856, 0.06529, -0.01372] + - [-0.2304, 0.07426, 0.03566, 0.01067] + - [-0.1592, 0.04816, 6.671e-03, 7.965e-03] + - [-0.1067, 0.02949, 7.461e-04, 2.962e-03] + note: |- + Reaction index: Chemkin #824; RMG #29688 + PDep reaction: PDepNetwork #303 + Flux pairs: C8H10O(4207), C8H10O(1374); +- equation: C8H10O(5215) <=> C8H10O(1374) # Reaction 825 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.343, 1.866, -0.217, -0.05269] + - [-0.9543, 0.6924, 0.07778, 0.01646] + - [-0.7102, 0.2642, -0.01385, 0.01067] + - [-0.4385, 0.178, 0.01137, -5.237e-03] + - [-0.2613, 0.09302, 0.02405, -1.755e-03] + - [-0.1566, 0.02682, 0.01139, 1.223e-03] + note: |- + Reaction index: Chemkin #825; RMG #30536 + PDep reaction: PDepNetwork #305 + Flux pairs: C8H10O(5215), C8H10O(1374); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5215) # Reaction 826 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.49, 0.6847, -0.2557, -0.05322] + - [17.25, 0.8446, -0.01119, -2.207e-03] + - [-0.02635, 0.3109, 0.09162, -0.03495] + - [-0.1334, 0.07194, 0.08201, 0.01493] + - [-0.04239, -0.01756, 9.908e-03, 0.02135] + - [-9.069e-03, -0.02854, -0.01531, 4.366e-03] + note: |- + Reaction index: Chemkin #826; RMG #29612 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(5215); C6H6O(1445), C8H10O(5215); +- equation: C8H10O(5215) <=> C8H10O(4207) # Reaction 827 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.92, 3.003, 3.572e-03, -0.07504] + - [-0.7625, 0.1003, 0.06602, 0.07499] + - [-0.4315, 0.3215, -0.1032, 3.458e-03] + - [-0.3968, 0.3261, -0.01668, -0.03904] + - [-0.2361, 0.1443, 0.02593, -0.01386] + - [-0.07788, 0.01804, 5.104e-03, 6.706e-03] + note: |- + Reaction index: Chemkin #827; RMG #30402 + PDep reaction: PDepNetwork #305 + Flux pairs: C8H10O(5215), C8H10O(4207); +- equation: C8H10O(5230) <=> C8H10O(1374) # Reaction 828 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.802, 1.712, -0.2355, -0.05371] + - [0.1619, 0.5755, 0.08928, 8.797e-03] + - [-0.6349, 0.2222, 2.311e-03, 0.01626] + - [-0.393, 0.1606, 5.736e-03, 4.543e-04] + - [-0.2151, 0.09618, 0.01426, -9.92e-04] + - [-0.1116, 0.03495, 8.944e-03, 1.007e-04] + note: |- + Reaction index: Chemkin #828; RMG #31338 + PDep reaction: PDepNetwork #372 + Flux pairs: C8H10O(5230), C8H10O(1374); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5230) # Reaction 829 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.95, 0.6283, -0.2503, -0.05242] + - [18.1, 0.8049, -0.02275, 4.14e-03] + - [0.06518, 0.3389, 0.07629, -0.03985] + - [-0.2566, 0.1092, 0.08305, 6.754e-03] + - [-0.08962, 2.6e-03, 0.01669, 0.01916] + - [8.765e-03, -0.02382, -0.01269, 5.602e-03] + note: |- + Reaction index: Chemkin #829; RMG #29608 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(5230); C6H6O(1445), C8H10O(5230); +- equation: C8H10O(5230) <=> C8H10O(4207) # Reaction 830 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.383, 2.955, -0.01815, -0.08303] + - [0.2061, -0.03398, 0.1265, 0.06249] + - [-0.4765, 0.187, -0.06342, 0.02812] + - [-0.4167, 0.2819, -0.03107, -0.02306] + - [-0.2388, 0.167, 0.01288, -0.02104] + - [-0.07204, 0.05031, 0.01145, -4.482e-03] + note: |- + Reaction index: Chemkin #830; RMG #31186 + PDep reaction: PDepNetwork #372 + Flux pairs: C8H10O(5230), C8H10O(4207); +- equation: C8H10O(5316) <=> C8H10O(1374) # Reaction 831 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.421, 1.666, -0.2432, -0.05321] + - [0.6577, 0.5547, 0.09258, 6.04e-03] + - [-0.5814, 0.2169, 8.968e-03, 0.01713] + - [-0.3549, 0.1587, 6.583e-03, 1.612e-03] + - [-0.2332, 0.09457, 0.01156, -5.461e-04] + - [-0.1382, 0.03463, 7.012e-03, 1.978e-04] + note: |- + Reaction index: Chemkin #831; RMG #31549 + PDep reaction: PDepNetwork #373 + Flux pairs: C8H10O(5316), C8H10O(1374); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5316) # Reaction 832 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.34, 0.615, -0.249, -0.05226] + - [18.14, 0.7946, -0.02501, 5.7e-03] + - [0.2119, 0.3444, 0.07262, -0.04068] + - [-0.248, 0.1177, 0.08284, 4.946e-03] + - [-0.1395, 7.773e-03, 0.01806, 0.01852] + - [-0.02614, -0.02202, -0.01202, 5.766e-03] + note: |- + Reaction index: Chemkin #832; RMG #29971 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(5316); C6H6O(1445), C8H10O(5316); +- equation: C8H10O(5316) <=> C8H10O(4207) # Reaction 833 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.018, 2.945, -0.03109, -0.08442] + - [0.6688, -0.06045, 0.1438, 0.05639] + - [-0.4473, 0.1479, -0.04879, 0.03517] + - [-0.3903, 0.2608, -0.03141, -0.01613] + - [-0.2628, 0.1655, 7.826e-03, -0.02058] + - [-0.1037, 0.05527, 0.01042, -7.088e-03] + note: |- + Reaction index: Chemkin #833; RMG #31548 + PDep reaction: PDepNetwork #373 + Flux pairs: C8H10O(5316), C8H10O(4207); +- equation: C8H10O(5215) <=> C8H10O(5230) # Reaction 834 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.732, 3.482, 0.05328, -0.01745] + - [0.9447, -0.3075, -0.0469, 7.828e-03] + - [0.2009, 0.52, -0.1155, 1.155e-03] + - [-0.3895, 0.3912, 0.02208, -0.03655] + - [-0.1836, -1.526e-03, 0.05584, -8.426e-03] + - [0.04433, -0.08252, -0.01164, 0.02117] + note: |- + Reaction index: Chemkin #834; RMG #30404 + PDep reaction: PDepNetwork #305 + Flux pairs: C8H10O(5215), C8H10O(5230); +- equation: C8H10O(5215) <=> C8H10O(5316) # Reaction 835 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.822, 3.525, 0.04478, -0.01371] + - [0.4349, -0.3567, -0.026, 1.877e-03] + - [0.4085, 0.4425, -0.1128, 2.319e-03] + - [-0.318, 0.4447, -3.34e-03, -0.03075] + - [-0.2597, 0.04743, 0.06281, -0.01551] + - [-0.01416, -0.1028, 2.876e-03, 0.01984] + note: |- + Reaction index: Chemkin #835; RMG #30406 + PDep reaction: PDepNetwork #305 + Flux pairs: C8H10O(5215), C8H10O(5316); +- equation: C8H10O(5230) <=> C8H10O(5316) # Reaction 836 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.561, 3.676, 0.03082, -0.01079] + - [0.9041, -0.4083, 0.02034, -8.417e-03] + - [0.05018, 0.05654, -0.0549, 2.249e-03] + - [-0.1436, 0.343, -0.06532, -6.323e-03] + - [-0.1442, 0.2962, -9.275e-03, -0.01754] + - [-0.06375, 0.08286, 0.03665, -9.398e-03] + note: |- + Reaction index: Chemkin #836; RMG #31183 + PDep reaction: PDepNetwork #372 + Flux pairs: C8H10O(5230), C8H10O(5316); +- equation: PB8(20) <=> C8H13O(2200) # Reaction 837 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.792, -0.5268, -0.314, 0.02065] + - [12.42, 1.706, -0.1816, -0.04989] + - [-0.5439, 0.6128, 0.01232, -0.01975] + - [-0.3779, 0.2349, 0.0115, 1.226e-03] + - [-0.184, 0.1458, 4.212e-03, -1.398e-03] + - [-0.1166, 0.07589, 0.01176, -1.954e-03] + note: |- + Reaction index: Chemkin #837; RMG #12990 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), C8H13O(2200); +- equation: PB9(21) <=> C8H13O(2200) # Reaction 838 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.091, -0.1607, -0.1812, 0.05415] + - [12.81, 3.048, -0.1345, -0.1265] + - [-0.3261, 0.2795, -0.1447, -1.718e-03] + - [-0.562, 0.08726, 0.1286, 0.05115] + - [-0.3488, 0.1044, 0.08127, -0.0288] + - [-0.1826, 0.02736, 3.285e-03, -0.01518] + note: |- + Reaction index: Chemkin #838; RMG #13017 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), C8H13O(2200); +- equation: H_rad(19) + 2BF(1) <=> C8H13O(2200) # Reaction 839 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.599, -0.8727, -0.2621, 0.01631] + - [2.93, 1.347, -0.1584, -0.05061] + - [-0.3076, 0.5191, 0.02642, -0.02855] + - [-0.2594, 0.203, 0.03712, -6.086e-03] + - [-0.103, 0.1112, 0.02437, -4.426e-03] + - [-0.05524, 0.04517, 0.02097, -2.197e-03] + note: |- + Reaction index: Chemkin #839; RMG #13044 + PDep reaction: PDepNetwork #114 + Flux pairs: H_rad(19), C8H13O(2200); 2BF(1), C8H13O(2200); +- equation: C8H13O(1572) <=> C8H13O(2200) # Reaction 840 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.713, 0.3217, -0.111, 0.1067] + - [8.245, 2.873, -0.259, -0.2103] + - [-0.4807, 0.1997, -0.02475, 0.06027] + - [-0.4566, 0.1289, 0.1617, 8.708e-03] + - [-0.2356, 0.07723, 0.04592, -0.03194] + - [-0.1066, 0.02396, -1.991e-03, 2.835e-03] + note: |- + Reaction index: Chemkin #840; RMG #13075 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), C8H13O(2200); +- equation: PB10(22) <=> C8H13O(2200) # Reaction 841 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.3233, -0.591, -0.2805, 0.03533] + - [8.43, 1.744, -0.1647, -0.03485] + - [-0.8083, 0.7961, 0.01806, -0.03185] + - [-0.5247, 0.3465, 0.03083, -0.01039] + - [-0.197, 0.149, 0.01715, -4.667e-03] + - [-0.0673, 0.04631, 0.01116, -2.45e-03] + note: |- + Reaction index: Chemkin #841; RMG #26846 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), C8H13O(2200); +- equation: C8H13O(1583) <=> C8H13O(2200) # Reaction 842 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.338, -1.049, -0.6205, 0.02276] + - [3.127, 2.351, -0.06439, -0.08341] + - [-0.6064, 0.7755, 0.09885, -0.01604] + - [-0.4071, 0.278, 0.05647, 4.186e-03] + - [-0.2051, 0.1126, 0.02403, 1.015e-03] + - [-0.116, 0.02662, 0.01231, -1.916e-04] + note: |- + Reaction index: Chemkin #842; RMG #27041 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), C8H13O(2200); +- equation: C8H13O(1335) <=> C8H13O(2200) # Reaction 843 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5695, 0.6391, -0.1746, 0.02004] + - [10.15, 0.9068, -0.1694, -0.01857] + - [-0.8081, 0.519, -0.0468, -0.0248] + - [-0.4132, 0.282, -5.079e-03, -0.01267] + - [-0.225, 0.1542, 4.209e-03, -5.288e-03] + - [-0.1178, 0.07163, 9.551e-03, -2.703e-03] + note: |- + Reaction index: Chemkin #843; RMG #27248 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), C8H13O(2200); +- equation: C8H13O(2200) <=> hcch(101) + C6H11O(2185) # Reaction 844 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.15, -1.334, -0.4634, 0.07012] + - [19.06, 2.282, 0.1151, -0.09179] + - [-0.1512, 0.8687, 0.1569, -0.03943] + - [-0.3238, 0.1269, 0.06442, -7.107e-03] + - [-0.1948, -0.05388, 0.01308, 9.135e-03] + - [-0.04471, -0.04376, -8.508e-04, 0.01106] + note: |- + Reaction index: Chemkin #844; RMG #32959 + PDep reaction: PDepNetwork #374 + Flux pairs: C8H13O(2200), hcch(101); C8H13O(2200), C6H11O(2185); +- equation: C8H13O(2200) <=> H_rad(19) + C8H12O(1531) # Reaction 845 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-46.5, 1.825, -0.1054, -0.04466] + - [40.16, -0.01537, -0.01395, -0.01009] + - [0.05751, -2.405e-03, -3.816e-03, -3.519e-03] + - [-0.2443, 0.02148, 0.01393, 6.596e-03] + - [-0.2354, 0.03233, 0.02054, 9.408e-03] + - [-0.1082, 0.01854, 0.01097, 4.49e-03] + note: |- + Reaction index: Chemkin #845; RMG #32961 + PDep reaction: PDepNetwork #374 + Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1531); +- equation: C8H13O(2200) <=> P3-2(60) + PC4H9(264) # Reaction 846 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.08, -1.814, -0.4041, 9.469e-03] + - [15.11, 2.035, -0.1099, -0.06888] + - [-0.4335, 0.4729, 0.05311, -8.757e-03] + - [-0.3127, 0.1417, 0.02045, 1.55e-03] + - [-0.1013, 0.1168, 0.01861, -4.366e-03] + - [-0.06189, 0.05759, 0.02202, -1.248e-03] + note: |- + Reaction index: Chemkin #846; RMG #32962 + PDep reaction: PDepNetwork #374 + Flux pairs: C8H13O(2200), P3-2(60); C8H13O(2200), PC4H9(264); +- equation: C8H13O(2200) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 847 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.77, -1.149, -0.8109, -0.04199] + - [19.88, 1.667, 0.1959, -0.05877] + - [-0.4783, 0.4846, 0.1457, -0.01002] + - [-0.3421, 0.17, 0.07623, 7.22e-03] + - [-0.2094, 0.08288, 0.03071, 5.081e-03] + - [-0.1095, 0.01323, 7.478e-03, 3.226e-03] + note: |- + Reaction index: Chemkin #847; RMG #32963 + PDep reaction: PDepNetwork #374 + Flux pairs: C8H13O(2200), CH2CHO(73); C8H13O(2200), C#CCCCC(1348); +- equation: C8H13O(2200) <=> H_rad(19) + C8H12O(1300) # Reaction 848 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.89, 1.23, -0.3901, -0.1116] + - [30.49, 0.3733, 0.1369, -2.93e-03] + - [-1.482, 0.07514, 0.0532, 0.02417] + - [-0.6641, 0.04781, 0.03349, 0.0179] + - [-0.3468, 0.03726, 0.0219, 8.894e-03] + - [-0.1465, 0.01279, 5.579e-03, 8.122e-04] + note: |- + Reaction index: Chemkin #848; RMG #32964 + PDep reaction: PDepNetwork #374 + Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1300); +- equation: C5H5O3(1765) <=> O2(16) + C5H5O(1326) # Reaction 849 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.361, -0.1382, -0.3714, -9.24e-03] + - [3.053, 1.194, -6.153e-03, -0.04857] + - [-0.1112, 0.2939, 0.05288, -8.53e-03] + - [-0.08449, 0.1134, 0.03804, -6.044e-03] + - [-0.05417, 0.05868, 0.02509, -1.676e-03] + - [-0.03522, 0.0109, 0.01317, 1.615e-03] + note: |- + Reaction index: Chemkin #849; RMG #33278 + PDep reaction: PDepNetwork #375 + Flux pairs: C5H5O3(1765), O2(16); C5H5O3(1765), C5H5O(1326); +- equation: C5H5O3(1765) <=> C5H5O3(1619) # Reaction 850 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.843, 1.561, -0.344, 4.397e-03] + - [1.917, 1.141, -0.02626, -0.052] + - [-0.4166, 0.4159, 0.02799, -9.851e-03] + - [-0.256, 0.1879, 0.02064, -5.279e-03] + - [-0.143, 0.08037, 0.01763, -2.881e-03] + - [-0.05643, 0.01325, 0.01302, -2.034e-04] + note: |- + Reaction index: Chemkin #850; RMG #33205 + PDep reaction: PDepNetwork #375 + Flux pairs: C5H5O3(1765), C5H5O3(1619); +- equation: C5H5O3(1765) <=> C5H5O3(1621) # Reaction 851 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.2, 3.972, -0.01956, -0.01078] + - [25.34, -0.01053, -7.223e-03, -3.943e-03] + - [-1.389, 1.002e-03, 6.722e-04, 3.503e-04] + - [-0.42, 7.819e-03, 5.313e-03, 2.845e-03] + - [-0.4036, 7.393e-03, 5.019e-03, 2.683e-03] + - [-0.232, 2.121e-03, 1.432e-03, 7.567e-04] + note: |- + Reaction index: Chemkin #851; RMG #33277 + PDep reaction: PDepNetwork #375 + Flux pairs: C5H5O3(1765), C5H5O3(1621); +- equation: C5H5O3(1620) <=> C5H5O3(1765) # Reaction 852 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.92, 3.959, -0.02831, -0.01537] + - [25.19, -0.02555, -0.01727, -9.165e-03] + - [-1.7, 7.419e-04, 5.339e-04, 3.167e-04] + - [-0.6363, 0.01621, 0.01091, 5.734e-03] + - [-0.2236, 0.0149, 9.94e-03, 5.134e-03] + - [-0.0242, 4.8e-03, 3.124e-03, 1.531e-03] + note: |- + Reaction index: Chemkin #852; RMG #10471 + PDep reaction: PDepNetwork #95 + Flux pairs: C5H5O3(1620), C5H5O3(1765); +- equation: C8H13O(1335) <=> C8H13O(5152) # Reaction 853 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.092, -0.9213, -0.2783, 0.03104] + - [10.94, 1.487, -0.2543, -0.02793] + - [-0.7322, 0.7362, -0.03025, -0.0402] + - [-0.3846, 0.3456, 0.02014, -0.01636] + - [-0.1762, 0.1898, 0.01101, -3.223e-03] + - [-0.1136, 0.09354, 0.01003, -1.301e-03] + note: |- + Reaction index: Chemkin #853; RMG #29063 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), C8H13O(5152); +- equation: PB8(20) <=> C8H13O(5152) # Reaction 854 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.055, -1.939, -0.4262, 0.02961] + - [13.05, 2.276, -0.2277, -0.05886] + - [-0.557, 0.7303, 0.02632, -0.02585] + - [-0.3532, 0.2654, 0.01734, -2.697e-03] + - [-0.135, 0.1817, 5.177e-03, -2.486e-03] + - [-0.1147, 0.09748, 0.01313, -1.208e-03] + note: |- + Reaction index: Chemkin #854; RMG #32551 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), C8H13O(5152); +- equation: PB9(21) <=> C8H13O(5152) # Reaction 855 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.069, -1.391, -0.3028, 0.06053] + - [13.16, 3.432, -0.2636, -0.1392] + - [-0.4293, 0.3677, -0.0801, 0.02106] + - [-0.5284, 0.1785, 0.1603, 0.02589] + - [-0.297, 0.1482, 0.05556, -0.03689] + - [-0.1687, 0.06102, -2.43e-03, -7.669e-03] + note: |- + Reaction index: Chemkin #855; RMG #32589 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), C8H13O(5152); +- equation: PB10(22) <=> C8H13O(5152) # Reaction 856 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.9778, -2.031, -0.3884, 0.04628] + - [9.115, 2.334, -0.2199, -0.04401] + - [-0.8359, 0.9341, 0.04453, -0.043] + - [-0.5117, 0.3739, 0.04661, -0.0129] + - [-0.14, 0.1819, 0.01493, -3.661e-03] + - [-0.05495, 0.07148, 7.523e-03, -1.99e-03] + note: |- + Reaction index: Chemkin #856; RMG #32627 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), C8H13O(5152); +- equation: H_rad(19) + 2BF(1) <=> C8H13O(5152) # Reaction 857 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.405, -2.261, -0.3947, 0.0272] + - [3.55, 2.016, -0.2272, -0.06748] + - [-0.3872, 0.6946, 0.05629, -0.04194] + - [-0.279, 0.2496, 0.05604, -8.742e-03] + - [-0.07568, 0.1541, 0.02533, -3.502e-03] + - [-0.0631, 0.07104, 0.01962, -1.42e-03] + note: |- + Reaction index: Chemkin #857; RMG #32665 + PDep reaction: PDepNetwork #114 + Flux pairs: H_rad(19), C8H13O(5152); 2BF(1), C8H13O(5152); +- equation: C8H13O(1572) <=> C8H13O(5152) # Reaction 858 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.621, -0.8508, -0.2553, 0.09271] + - [8.531, 3.265, -0.3746, -0.1967] + - [-0.5848, 0.3476, 0.05855, 0.06171] + - [-0.446, 0.1996, 0.1718, -0.01589] + - [-0.1862, 0.1297, 0.03009, -0.02862] + - [-0.09955, 0.05759, -5.32e-03, 3.27e-03] + note: |- + Reaction index: Chemkin #858; RMG #32703 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), C8H13O(5152); +- equation: C8H13O(1583) <=> C8H13O(5152) # Reaction 859 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.198, -2.402, -0.7367, 0.03302] + - [3.703, 2.925, -0.1145, -0.08724] + - [-0.6856, 0.8775, 0.1197, -0.02491] + - [-0.4041, 0.2975, 0.06682, 1.369e-03] + - [-0.1547, 0.1478, 0.01935, 1.583e-03] + - [-0.1066, 0.05409, 7.707e-03, -5.607e-04] + note: |- + Reaction index: Chemkin #859; RMG #32741 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), C8H13O(5152); +- equation: C8H13O(5152) <=> C8H13O(2200) # Reaction 860 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.635, 0.3791, -0.09766, 6.639e-03] + - [5.895, 0.6821, -0.1637, 5.511e-03] + - [-0.2887, 0.5036, -0.09468, -8.608e-03] + - [-0.2562, 0.3158, -0.03346, -0.01539] + - [-0.1735, 0.1752, -7.927e-04, -0.01245] + - [-0.1047, 0.08708, 9.726e-03, -6.101e-03] + note: |- + Reaction index: Chemkin #860; RMG #33801 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), C8H13O(2200); +- equation: C8H13O(5152) <=> hcch(101) + C6H11O(2185) # Reaction 861 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.06, -1.449, -0.5401, 0.03187] + - [20.99, 2.308, -0.07131, -0.1107] + - [-0.2908, 0.4074, 0.2425, -0.02193] + - [-0.33, 0.1511, 0.07748, 7.973e-03] + - [-0.1441, 0.07514, 0.01133, 8.359e-03] + - [-0.08306, 0.03239, 8.665e-03, -3.746e-03] + note: |- + Reaction index: Chemkin #861; RMG #33851 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), hcch(101); C8H13O(5152), C6H11O(2185); +- equation: C8H13O(5152) <=> H_rad(19) + C8H12O(1531) # Reaction 862 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-46.69, 1.375, -0.3519, -0.1263] + - [39.08, 0.2455, 0.1179, 0.02305] + - [-0.1683, -2.681e-03, 7.585e-03, 0.01045] + - [-0.2759, 0.03944, 0.02107, 7.066e-03] + - [-0.2588, 0.08211, 0.04174, 0.01084] + - [-0.1472, 0.03379, 0.01905, 6.749e-03] + note: |- + Reaction index: Chemkin #862; RMG #33853 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1531); +- equation: C8H13O(5152) <=> P3-2(60) + PC4H9(264) # Reaction 863 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.15, -3.119, -0.5327, 0.01758] + - [15.21, 2.601, -0.1618, -0.07505] + - [-0.4824, 0.5873, 0.05945, -0.02044] + - [-0.2958, 0.1887, 0.03063, -5.959e-03] + - [-0.06293, 0.1625, 0.02269, -4.286e-03] + - [-0.06828, 0.08328, 0.02274, -1.465e-04] + note: |- + Reaction index: Chemkin #863; RMG #33854 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), P3-2(60); C8H13O(5152), PC4H9(264); +- equation: C8H13O(5152) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 864 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.43, -2.376, -0.9777, -0.01159] + - [19.57, 2.279, 0.1476, -0.0926] + - [-0.5674, 0.58, 0.1849, -0.02611] + - [-0.3392, 0.1969, 0.08861, 8.827e-03] + - [-0.1722, 0.1316, 0.02497, 3.742e-03] + - [-0.1107, 0.04496, 7.287e-03, -1.213e-03] + note: |- + Reaction index: Chemkin #864; RMG #33855 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), CH2CHO(73); C8H13O(5152), C#CCCCC(1348); +- equation: C8H13O(5152) <=> H_rad(19) + C8H12O(1300) # Reaction 865 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.06, 0.6208, -0.6865, -0.181] + - [29.51, 0.7123, 0.2835, 0.01479] + - [-1.639, 0.06965, 0.06695, 0.04098] + - [-0.6754, 0.07584, 0.04045, 0.01483] + - [-0.3428, 0.09149, 0.03897, 4.881e-03] + - [-0.172, 0.03321, 0.01471, 2.055e-03] + note: |- + Reaction index: Chemkin #865; RMG #33856 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1300); +- equation: NC3H7O2(178) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 866 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #866; RMG #35483 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H6OOH1-3(195) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 867 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #867; RMG #35486 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7O2(178) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 868 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #868; RMG #35487 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H6OOH1-3(195) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 869 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #869; RMG #35490 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_3(8) <=> H2(23) + C8H10O(1422) # Reaction 870 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #870; RMG #35524 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1422) # Reaction 871 + rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #871; RMG #35525 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + IC3H7(176) <=> H2O2(28) + C3H6(177) # Reaction 872 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 5.321} + note: |- + Reaction index: Chemkin #872; RMG #35930 + Template reaction: Disproportionation + Flux pairs: IC3H7(176), C3H6(177); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: hydroperoxyl(17) + C6H7O(1325) <=> H2O2(28) + C6H6O(1445) # Reaction 873 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #873; RMG #35967 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H6O(1445); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C6H7O(1786) <=> H2O2(28) + C6H6O(1445) # Reaction 874 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 8.331} + note: |- + Reaction index: Chemkin #874; RMG #35969 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H6O(1445); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2847) # Reaction 875 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #875; RMG #35972 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R +- equation: hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2871) # Reaction 876 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #876; RMG #36045 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> H2O2(28) + C8H10O(1374) # Reaction 877 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #877; RMG #36133 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), C8H10O(1374); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1374) # Reaction 878 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 5.413} + note: |- + Reaction index: Chemkin #878; RMG #36137 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1374); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: O2(16) + C5H5O3(1765) <=> C5H5O5(5963) # Reaction 879 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.26, 0.3384, -0.09933, 9.088e-03] + - [-0.48, 0.5435, -0.1361, -5.201e-04] + - [-0.2783, 0.3042, -0.03887, -0.01998] + - [-0.1449, 0.1346, 0.0101, -0.01846] + - [-0.07838, 0.06155, 0.01451, -7.958e-03] + - [-0.0467, 0.03372, 8.412e-03, -1.948e-03] + note: |- + Reaction index: Chemkin #879; RMG #34034 + PDep reaction: PDepNetwork #377 + Flux pairs: O2(16), C5H5O5(5963); C5H5O3(1765), C5H5O5(5963); +- equation: C8H13O(2200) <=> C2H5(127) + C6H8O(5930) # Reaction 880 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.407, -1.14, -0.232, 0.02924] + - [13.32, 1.176, -0.2023, -0.02588] + - [-0.4186, 0.5953, -0.01189, -0.04177] + - [-0.2917, 0.2836, 0.03323, -0.02133] + - [-0.1165, 0.1469, 0.02345, -6.053e-03] + - [-0.05822, 0.06137, 0.01725, -1.239e-03] + note: |- + Reaction index: Chemkin #880; RMG #33001 + PDep reaction: PDepNetwork #374 + Flux pairs: C8H13O(2200), C2H5(127); C8H13O(2200), C6H8O(5930); +- equation: PB8(20) <=> C2H5(127) + C6H8O(5930) # Reaction 881 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.852, -2.977, -0.5596, 0.01746] + - [15.64, 2.567, -0.1376, -0.07808] + - [-0.3044, 0.5556, 0.06326, -0.02039] + - [-0.2688, 0.1859, 0.03255, -6.954e-03] + - [-0.06671, 0.1635, 0.02478, -4.378e-03] + - [-0.08272, 0.08172, 0.02355, 5.72e-05] + note: |- + Reaction index: Chemkin #881; RMG #33382 + PDep reaction: PDepNetwork #36 + Flux pairs: PB8(20), C2H5(127); PB8(20), C6H8O(5930); +- equation: PB9(21) <=> C2H5(127) + C6H8O(5930) # Reaction 882 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.06, -2.363, -0.4024, 0.0251] + - [15.22, 3.113, -0.2439, -0.1122] + - [-0.2672, 0.2619, 0.146, 0.02207] + - [-0.4451, 0.1857, 0.1579, -0.02865] + - [-0.1896, 0.1176, 6.179e-03, -5.34e-03] + - [-0.08627, 0.03485, -3.971e-03, 0.01083] + note: |- + Reaction index: Chemkin #882; RMG #33419 + PDep reaction: PDepNetwork #37 + Flux pairs: PB9(21), C2H5(127); PB9(21), C6H8O(5930); +- equation: PB10(22) <=> C2H5(127) + C6H8O(5930) # Reaction 883 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.795, -3.15, -0.5081, 0.03656] + - [11.81, 2.724, -0.1619, -0.07353] + - [-0.6572, 0.8093, 0.09801, -0.04465] + - [-0.4407, 0.2814, 0.06505, -0.01131] + - [-0.03388, 0.1467, 0.02465, -2.828e-03] + - [0.01088, 0.04829, 0.01235, -3.278e-04] + note: |- + Reaction index: Chemkin #883; RMG #33456 + PDep reaction: PDepNetwork #38 + Flux pairs: PB10(22), C2H5(127); PB10(22), C6H8O(5930); +- equation: H_rad(19) + 2BF(1) <=> C2H5(127) + C6H8O(5930) # Reaction 884 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.049, -3.597, -0.4888, 0.01525] + - [6.338, 2.199, -0.112, -0.09672] + - [-0.1442, 0.4928, 0.1237, -0.02995] + - [-0.1866, 0.1302, 0.07473, -2.73e-03] + - [0.02235, 0.1098, 0.03575, 2.802e-04] + - [-9.943e-03, 0.0462, 0.02109, 3.578e-03] + note: |- + Reaction index: Chemkin #884; RMG #33493 + PDep reaction: PDepNetwork #114 + Flux pairs: 2BF(1), C6H8O(5930); H_rad(19), C2H5(127); +- equation: C8H13O(1572) <=> C2H5(127) + C6H8O(5930) # Reaction 885 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.369, -1.909, -0.3836, 0.03503] + - [10.61, 2.884, -0.2639, -0.1264] + - [-0.4101, 0.2886, 0.2532, 0.01725] + - [-0.3632, 0.1721, 0.1266, -0.02755] + - [-0.05338, 0.08622, -5.61e-03, 0.01206] + - [-0.01404, 0.02205, 4.495e-03, 6.457e-03] + note: |- + Reaction index: Chemkin #885; RMG #33530 + PDep reaction: PDepNetwork #123 + Flux pairs: C8H13O(1572), C2H5(127); C8H13O(1572), C6H8O(5930); +- equation: C8H13O(1583) <=> C2H5(127) + C6H8O(5930) # Reaction 886 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.7892, -3.492, -0.8195, 0.01427] + - [6.156, 3.142, -0.01846, -0.1034] + - [-0.554, 0.7134, 0.1685, -0.02401] + - [-0.3503, 0.2053, 0.08714, 2.339e-03] + - [-0.06055, 0.1152, 0.02948, 2.409e-03] + - [-0.04636, 0.03894, 0.0101, -1.325e-04] + note: |- + Reaction index: Chemkin #886; RMG #33567 + PDep reaction: PDepNetwork #166 + Flux pairs: C8H13O(1583), C2H5(127); C8H13O(1583), C6H8O(5930); +- equation: C8H13O(1335) <=> C2H5(127) + C6H8O(5930) # Reaction 887 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.412, -2.252, -0.4119, 0.03118] + - [14.06, 1.967, -0.225, -0.06898] + - [-0.4445, 0.6672, 0.05624, -0.04186] + - [-0.3201, 0.2479, 0.05385, -9.268e-03] + - [-0.09055, 0.1591, 0.02374, -4.121e-03] + - [-0.06571, 0.07567, 0.01886, -1.893e-03] + note: |- + Reaction index: Chemkin #887; RMG #33604 + PDep reaction: PDepNetwork #290 + Flux pairs: C8H13O(1335), C2H5(127); C8H13O(1335), C6H8O(5930); +- equation: C8H13O(5152) <=> C2H5(127) + C6H8O(5930) # Reaction 888 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.199, 0.3251, -0.087, 5.665e-03] + - [11.94, 0.5344, -0.1213, -2.972e-03] + - [-0.3613, 0.3398, -0.04719, -0.01522] + - [-0.2056, 0.1834, -1.546e-03, -0.01628] + - [-0.1169, 0.09052, 0.01329, -0.01044] + - [-0.0639, 0.03917, 0.01394, -4.279e-03] + note: |- + Reaction index: Chemkin #888; RMG #33762 + PDep reaction: PDepNetwork #376 + Flux pairs: C8H13O(5152), C2H5(127); C8H13O(5152), C6H8O(5930); +- equation: C8H10O(5314) <=> C8H10O(1374) # Reaction 889 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.237, 1.327, -0.3308, -0.06641] + - [0.8044, 0.9703, 0.1716, 0.01096] + - [-0.6475, 0.1886, 1.152e-03, 0.01826] + - [-0.4043, 0.1448, 7.842e-03, 1.988e-03] + - [-0.2452, 0.08738, 0.01403, 4.932e-04] + - [-0.1356, 0.03021, 5.652e-03, -5.049e-04] + note: |- + Reaction index: Chemkin #889; RMG #37403 + PDep reaction: PDepNetwork #391 + Flux pairs: C8H10O(5314), C8H10O(1374); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5314) # Reaction 890 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.49, 0.6223, -0.2519, -0.05334] + - [18.09, 0.7999, -0.02486, 3.762e-03] + - [0.09982, 0.3392, 0.07504, -0.04018] + - [-0.2679, 0.1115, 0.08331, 6.55e-03] + - [-0.1211, 4.287e-03, 0.01725, 0.01914] + - [-0.01265, -0.02315, -0.01254, 5.593e-03] + note: |- + Reaction index: Chemkin #890; RMG #29968 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(5314); C6H6O(1445), C8H10O(5314); +- equation: C8H10O(5314) <=> C8H10O(4207) # Reaction 891 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.756, 2.498, -0.1203, -0.09304] + - [0.8924, 0.4137, 0.2055, 0.06325] + - [-0.4725, 0.1903, -0.04913, 0.02749] + - [-0.4333, 0.2655, -0.01849, -0.01894] + - [-0.2768, 0.1497, 0.01428, -0.01532] + - [-0.1004, 0.04216, 6.231e-03, -3.915e-03] + note: |- + Reaction index: Chemkin #891; RMG #37402 + PDep reaction: PDepNetwork #391 + Flux pairs: C8H10O(5314), C8H10O(4207); +- equation: C8H10O(5215) <=> C8H10O(5314) # Reaction 892 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.92, 3.114, -0.04777, -0.03546] + - [1.37, 0.1839, 0.07177, 0.01947] + - [0.07808, 0.4071, -0.118, 0.01195] + - [-0.4159, 0.3306, -1.313e-03, -0.04215] + - [-0.1868, 0.03534, 0.05259, -0.01112] + - [0.02534, -0.05926, 2.099e-04, 0.02231] + note: |- + Reaction index: Chemkin #892; RMG #30405 + PDep reaction: PDepNetwork #305 + Flux pairs: C8H10O(5215), C8H10O(5314); +- equation: C8H10O(5230) <=> C8H10O(5314) # Reaction 893 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.029, 2.942, -0.09207, -0.0154] + - [2.269, 0.2647, 0.1237, -0.01499] + - [0.1337, 0.2932, -0.0495, 0.01424] + - [-0.3425, 0.3363, -0.05445, -0.01003] + - [-0.2686, 0.1545, 0.01318, -0.02184] + - [-0.04065, -0.01058, 0.02664, -3.683e-03] + note: |- + Reaction index: Chemkin #893; RMG #31182 + PDep reaction: PDepNetwork #372 + Flux pairs: C8H10O(5230), C8H10O(5314); +- equation: C8H10O(5314) <=> C8H10O(5316) # Reaction 894 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.33, 2.895, -0.1001, -0.01129] + - [2.159, 0.2792, 0.1281, -0.0202] + - [0.2515, 0.2822, -0.02887, 0.01116] + - [-0.2726, 0.3184, -0.05394, -4.545e-03] + - [-0.3051, 0.1698, -1.857e-03, -0.01836] + - [-0.1081, 0.01401, 0.02215, -8.403e-03] + note: |- + Reaction index: Chemkin #894; RMG #37320 + PDep reaction: PDepNetwork #391 + Flux pairs: C8H10O(5314), C8H10O(5316); +- equation: O2(16) + c-C4H5(852) <=> C4H5O2(4012) # Reaction 895 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.8, 1.142, -0.1694, 8.338e-04] + - [-1.169, 0.7391, 0.08568, -0.02821] + - [-0.3484, 0.1135, 0.05149, 6.122e-03] + - [-0.02015, -0.03013, 3.032e-03, 5.192e-03] + - [0.03781, -0.02109, -5.618e-03, 1.788e-04] + - [0.01616, -2.06e-03, -1.36e-03, -3.835e-04] + note: |- + Reaction index: Chemkin #895; RMG #23225 + PDep reaction: PDepNetwork #240 + Flux pairs: O2(16), C4H5O2(4012); c-C4H5(852), C4H5O2(4012); +- equation: C8H11O(14) <=> C3H6(177) + CdCCdCCJdO(406) # Reaction 896 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.324, -1.121, -0.624, 5.423e-03] + - [10.18, 1.62, 0.0215, -0.08589] + - [-0.2242, 0.7093, 0.1485, -0.05718] + - [-0.268, 0.2565, 0.0871, -2.882e-03] + - [-0.1906, 0.03259, 0.03623, 0.01478] + - [-0.09228, -0.03074, 0.01587, 9.634e-03] + note: |- + Reaction index: Chemkin #896; RMG #37886 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), CdCCdCCJdO(406); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(5069) # Reaction 897 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.48, 0.7598, -0.2068, 0.01977] + - [-0.3157, 0.6885, -0.0402, -0.05958] + - [-0.06102, 0.2072, 0.04467, -0.02292] + - [-0.1825, 0.02343, 0.03055, 4.195e-03] + - [-0.1738, -0.012, 8.737e-03, 7.795e-03] + - [-0.0881, -4.692e-03, 6.77e-05, 3.343e-03] + note: |- + Reaction index: Chemkin #897; RMG #28863 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(5069); C5H5O(1326), C6H8O(5069); +- equation: C6H8O(4572) <=> C6H8O(5069) # Reaction 898 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.815, 3.075, 0.01836, -0.0309] + - [-0.071, -0.2378, -0.2034, 0.04395] + - [0.2656, 0.548, -0.123, -0.05238] + - [-0.2319, 0.2716, 0.09685, -0.02327] + - [-0.2803, -0.05424, 0.046, 0.02405] + - [-0.12, -0.07053, -0.02167, 2.04e-03] + note: |- + Reaction index: Chemkin #898; RMG #30359 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(5069); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(4568) # Reaction 899 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.42, 0.762, -0.2069, 0.01962] + - [-0.2104, 0.6899, -0.03974, -0.05976] + - [-0.05142, 0.2067, 0.04507, -0.02279] + - [-0.2013, 0.0229, 0.0306, 4.351e-03] + - [-0.1784, -0.01212, 8.667e-03, 7.846e-03] + - [-0.08387, -4.66e-03, 4.08e-05, 3.33e-03] + note: |- + Reaction index: Chemkin #899; RMG #26001 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(4568); C5H5O(1326), C6H8O(4568); +- equation: C6H8O(4572) <=> C6H8O(4568) # Reaction 900 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.703, 3.074, 0.02437, -0.02908] + - [0.08425, -0.2351, -0.2162, 0.04177] + - [0.2776, 0.5621, -0.1154, -0.0541] + - [-0.2578, 0.2627, 0.09984, -0.02062] + - [-0.2856, -0.05989, 0.04196, 0.02411] + - [-0.1134, -0.06811, -0.02241, 9.419e-05] + note: |- + Reaction index: Chemkin #900; RMG #30356 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(4568); +- equation: C6H8O(4568) <=> C6H8O(5069) # Reaction 901 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.9, 3.308, -0.1729, -0.06097] + - [1.252, -0.3604, 0.06015, 0.03394] + - [-0.08921, -0.1157, -0.05292, 0.02042] + - [-0.0157, 0.183, -0.04906, 4.706e-03] + - [-0.1323, 0.2229, -0.01731, -0.01469] + - [-0.129, 0.1156, 0.01865, -0.01999] + note: |- + Reaction index: Chemkin #901; RMG #38429 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(5069); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(3458) # Reaction 902 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.82, 0.6763, -0.2033, 0.0259] + - [-1.228, 0.6134, -0.05606, -0.05126] + - [-0.4905, 0.205, 0.02918, -0.02512] + - [-0.1638, 0.0358, 0.02602, -8.473e-04] + - [-0.03128, -6.457e-03, 9.648e-03, 5.224e-03] + - [1.901e-03, -3.846e-03, 8.234e-04, 3.044e-03] + note: |- + Reaction index: Chemkin #902; RMG #25999 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(3458); C5H5O(1326), C6H8O(3458); +- equation: C6H8O(4572) <=> C6H8O(3458) # Reaction 903 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.64, 2.285, -0.06546, -1.156e-03] + - [-0.9186, 0.5037, -0.101, -3.229e-03] + - [-0.4755, 0.3213, -0.05128, -0.01033] + - [-0.2443, 0.1475, -4.355e-03, -9.921e-03] + - [-0.09737, 0.03586, 0.01303, -5.443e-03] + - [-0.02395, -4.601e-03, 0.01086, -4.913e-04] + note: |- + Reaction index: Chemkin #903; RMG #30358 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(3458); +- equation: C6H8O(5069) <=> C6H8O(3458) # Reaction 904 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.983, 2.072, -0.06748, -0.0118] + - [1.533, 0.3395, -0.01107, 0.0136] + - [-0.5122, 0.1819, -0.04891, -4.969e-03] + - [-0.1844, 0.1293, -0.02229, -4.811e-03] + - [-0.1355, 0.06837, -6.45e-03, -3.84e-03] + - [-0.07987, 0.02686, 1.374e-03, -2.492e-03] + note: |- + Reaction index: Chemkin #904; RMG #38075 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(3458); +- equation: C6H8O(4568) <=> C6H8O(3458) # Reaction 905 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.174, 2.087, -0.06287, -0.01037] + - [1.278, 0.3318, -0.01965, 0.0119] + - [-0.4741, 0.1886, -0.04837, -4.853e-03] + - [-0.2007, 0.1308, -0.02195, -4.789e-03] + - [-0.1422, 0.06782, -6.009e-03, -3.95e-03] + - [-0.07624, 0.02599, 1.843e-03, -2.51e-03] + note: |- + Reaction index: Chemkin #905; RMG #38431 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(3458); +- equation: C7H8O(1423) <=> C7H8O(1844) # Reaction 906 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.8, 0.9408, -0.2909, 0.0636] + - [22.96, 0.8397, -0.1007, -0.01385] + - [-0.5403, 0.3056, 0.0392, -0.01968] + - [-0.3197, 0.09106, 0.05177, -0.01082] + - [-0.1882, 0.03336, 0.02658, -3.226e-03] + - [-0.1067, 0.01979, 4.503e-03, 1.303e-03] + note: |- + Reaction index: Chemkin #906; RMG #28635 + PDep reaction: PDepNetwork #279 + Flux pairs: C7H8O(1423), C7H8O(1844); +- equation: O2(16) + C6H8O(3458) <=> O2(16) + C6H8O(4568) # Reaction 907 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.22, -2.586e-06, -1.805e-06, -1.019e-06] + - [34.94, 1.722e-06, 1.201e-06, 6.782e-07] + - [0.4515, -4.62e-08, -3.224e-08, -1.82e-08] + - [0.07584, 6.562e-09, 4.579e-09, 2.585e-09] + - [0.01671, 5.306e-09, 3.703e-09, 2.09e-09] + - [4.613e-03, 9.544e-10, 6.66e-10, 3.76e-10] + note: |- + Reaction index: Chemkin #907; RMG #39007 + PDep reaction: PDepNetwork #404 + Flux pairs: C6H8O(3458), C6H8O(4568); O2(16), O2(16); +- equation: O2(16) + C6H8O(3458) <=> O2(16) + C6H8O(4572) # Reaction 908 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.08, -2.587e-06, -1.805e-06, -1.019e-06] + - [31.32, 1.723e-06, 1.202e-06, 6.786e-07] + - [-0.01955, -4.62e-08, -3.224e-08, -1.82e-08] + - [-0.01237, 6.46e-09, 4.507e-09, 2.545e-09] + - [3.591e-04, 5.29e-09, 3.691e-09, 2.084e-09] + - [8.388e-04, 9.597e-10, 6.696e-10, 3.781e-10] + note: |- + Reaction index: Chemkin #908; RMG #39008 + PDep reaction: PDepNetwork #404 + Flux pairs: C6H8O(3458), C6H8O(4572); O2(16), O2(16); +- equation: O2(16) + C6H8O(3458) <=> O2(16) + C6H8O(5069) # Reaction 909 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.42, -2.586e-06, -1.804e-06, -1.019e-06] + - [35.78, 1.721e-06, 1.201e-06, 6.78e-07] + - [0.3852, -4.613e-08, -3.219e-08, -1.817e-08] + - [0.06486, 6.593e-09, 4.6e-09, 2.597e-09] + - [0.01174, 5.301e-09, 3.699e-09, 2.088e-09] + - [2.733e-03, 9.526e-10, 6.647e-10, 3.753e-10] + note: |- + Reaction index: Chemkin #909; RMG #39009 + PDep reaction: PDepNetwork #404 + Flux pairs: C6H8O(3458), C6H8O(5069); O2(16), O2(16); +- equation: O2(16) + C6H8O(3458) <=> R1_44(40) + C5H5O3(1619) # Reaction 910 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.14, -1.11e-06, -7.747e-07, -4.374e-07] + - [18.52, -1.437e-07, -1.003e-07, -5.663e-08] + - [0.1285, -1.967e-07, -1.373e-07, -7.75e-08] + - [0.03256, -1.091e-07, -7.61e-08, -4.296e-08] + - [0.0187, -7.387e-08, -5.154e-08, -2.91e-08] + - [7.759e-03, -4.306e-08, -3.004e-08, -1.696e-08] + note: |- + Reaction index: Chemkin #910; RMG #39325 + PDep reaction: PDepNetwork #402 + Flux pairs: C6H8O(3458), C5H5O3(1619); O2(16), R1_44(40); +- equation: C7H8O(4800) <=> C7H8O(1844) # Reaction 911 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.566, 1.726, -0.4915, -4.557e-03] + - [9.087, 1.319, 0.1192, -0.03773] + - [-1.416, 0.1771, 0.118, 9.334e-03] + - [-0.5509, -0.04187, 0.03275, 0.01519] + - [-0.1471, 5.566e-03, -3.867e-03, -7.479e-04] + - [-0.03034, 0.04218, -2.966e-03, -4.903e-03] + note: |- + Reaction index: Chemkin #911; RMG #58361 + PDep reaction: PDepNetwork #292 + Flux pairs: C7H8O(4800), C7H8O(1844); +- equation: C7H8O(4707) <=> C7H8O(1844) # Reaction 912 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.63, 1.232, -0.4572, 0.02028] + - [20.87, 1.133, 0.07233, -0.03129] + - [-1.103, 0.1909, 0.1119, -0.01054] + - [-0.5677, -0.0147, 0.04681, 9.415e-03] + - [-0.2411, 0.01421, -4.943e-03, 3.102e-03] + - [-0.08584, 0.04151, -0.01289, -2.331e-03] + note: |- + Reaction index: Chemkin #912; RMG #58266 + PDep reaction: PDepNetwork #291 + Flux pairs: C7H8O(4707), C7H8O(1844); +- equation: C7H8O(4797) <=> C7H8O(1844) # Reaction 913 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.156, 1.624, -0.4927, 1.174e-03] + - [11.86, 1.237, 0.09686, -0.03448] + - [-1.147, 0.1789, 0.1063, 5.176e-03] + - [-0.6105, -0.04288, 0.03889, 0.01414] + - [-0.1805, 2.829e-03, -1.251e-04, 8.971e-04] + - [-0.01888, 0.04332, -4.034e-03, -4.637e-03] + note: |- + Reaction index: Chemkin #913; RMG #58456 + PDep reaction: PDepNetwork #293 + Flux pairs: C7H8O(4797), C7H8O(1844); +- equation: O2(16) + C5H5O3(1765) <=> OH(18) + C5H4O4(5985) # Reaction 914 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.319, -1.529, -0.1212, 6.988e-03] + - [1.264, 0.7075, -0.1404, -0.01242] + - [-0.0307, 0.3171, -1.046e-03, -0.03102] + - [-0.08006, 0.09056, 0.04309, -0.01768] + - [0.01519, 0.03177, 0.0253, -1.222e-03] + - [0.02173, 0.02361, 8.594e-03, 2.571e-03] + note: |- + Reaction index: Chemkin #914; RMG #34057 + PDep reaction: PDepNetwork #377 + Flux pairs: C5H5O3(1765), C5H4O4(5985); O2(16), OH(18); +- equation: C5H5O5(5963) <=> OH(18) + C5H4O4(5985) # Reaction 915 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.954, 0.2562, -0.06624, 2.017e-03] + - [6.188, 0.46, -0.1116, -2.033e-04] + - [-0.1182, 0.3334, -0.06409, -8.328e-03] + - [-0.1326, 0.1963, -0.01895, -0.01261] + - [-0.08601, 0.0952, 6.087e-03, -0.01061] + - [-0.04776, 0.03947, 0.0123, -5.689e-03] + note: |- + Reaction index: Chemkin #915; RMG #36388 + PDep reaction: PDepNetwork #383 + Flux pairs: C5H5O5(5963), OH(18); C5H5O5(5963), C5H4O4(5985); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(5080) # Reaction 916 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.15, 0.4823, -0.3606, -0.03681] + - [-0.1669, 0.7857, 0.01554, -0.04265] + - [-0.1603, 0.1823, 0.03652, -0.02142] + - [-0.1807, 0.02495, 0.03198, 5.243e-03] + - [-0.1553, 0.01173, 0.02061, 0.01127] + - [-0.09177, 0.01337, 8.859e-03, 6.05e-03] + note: |- + Reaction index: Chemkin #916; RMG #28875 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(5080); C5H5O(1326), C6H8O(5080); +- equation: C6H8O(4572) <=> C6H8O(5080) # Reaction 917 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.522, 1.76, -0.1875, 9.055e-03] + - [1.351, 1.073, -0.2307, -0.09455] + - [-0.09911, 0.4791, 0.0861, 4.306e-03] + - [-0.3317, 0.02653, 7.035e-03, 8.996e-03] + - [-0.2035, 0.01196, 0.01297, -0.01345] + - [-0.08725, 0.01629, 0.03086, 5.617e-03] + note: |- + Reaction index: Chemkin #917; RMG #30357 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(5080); +- equation: C6H8O(5069) <=> C6H8O(5080) # Reaction 918 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.99, 1.754, -0.09943, -0.02548] + - [3.954, 0.4598, -0.2663, -2.642e-03] + - [0.2409, 0.5726, -0.04804, -0.053] + - [-0.2126, 0.2254, 0.08105, 4.542e-03] + - [-0.3239, 4.908e-03, 0.01861, 0.01946] + - [-0.1812, -0.01166, -0.01271, -6.531e-03] + note: |- + Reaction index: Chemkin #918; RMG #38030 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(5080); +- equation: C6H8O(4568) <=> C6H8O(5080) # Reaction 919 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.203, 1.759, -0.09736, -0.02341] + - [3.708, 0.4672, -0.2741, -6.111e-03] + - [0.2628, 0.5796, -0.04114, -0.05282] + - [-0.2381, 0.2178, 0.08159, 6.636e-03] + - [-0.3293, 1.281e-03, 0.0156, 0.01868] + - [-0.1735, -9.705e-03, -0.01246, -7.835e-03] + note: |- + Reaction index: Chemkin #919; RMG #38428 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(5080); +- equation: C6H8O(5080) <=> C6H8O(3458) # Reaction 920 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.692, 0.827, -0.1803, -1.112e-03] + - [3.355, 1.057, -0.1462, -0.03326] + - [-0.4674, 0.3963, -9.797e-03, -0.01891] + - [-0.2459, 0.1303, 8.67e-03, -1.174e-03] + - [-0.137, 0.06419, 4.958e-03, -2.984e-04] + - [-0.07589, 0.03814, 7.366e-03, -1.323e-03] + note: |- + Reaction index: Chemkin #920; RMG #40289 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(3458); +- equation: C5H4O4(5985) <=> OH(18) + C5H3O3(7177) # Reaction 921 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.196, 1.842, -0.06934, -0.0143] + - [1.839, 0.1869, 0.07995, 0.01429] + - [-0.2839, -0.01849, -5.847e-03, 8.67e-04] + - [-0.05087, -8.738e-03, -4.089e-03, -7.363e-04] + - [-0.05228, -1.647e-03, -7.15e-04, -1.195e-04] + - [-0.03583, -1.509e-03, -4.447e-04, -6.517e-05] + note: |- + Reaction index: Chemkin #921; RMG #39906 + PDep reaction: PDepNetwork #413 + Flux pairs: C5H4O4(5985), OH(18); C5H4O4(5985), C5H3O3(7177); +- equation: C7H8O(1423) <=> C7H8O(3872) # Reaction 922 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.87, 1.082, -0.2948, 0.05664] + - [24.55, 1.031, -0.09369, -0.02371] + - [0.02597, 0.3801, 0.05085, -0.02223] + - [-0.2804, 0.1017, 0.05745, -9.982e-03] + - [-0.3112, 0.02674, 0.02585, -2.326e-03] + - [-0.1958, 0.01526, 1.316e-03, 1.285e-03] + note: |- + Reaction index: Chemkin #922; RMG #31303 + PDep reaction: PDepNetwork #279 + Flux pairs: C7H8O(1423), C7H8O(3872); +- equation: C7H8O(1844) <=> C7H8O(3872) # Reaction 923 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.47, 1.793, -0.1312, 8.226e-03] + - [18.08, 0.516, 0.04604, 0.01656] + - [-0.8101, 0.1133, -0.02548, 7.571e-03] + - [-0.2507, 0.06401, -0.01167, -1.681e-03] + - [-0.1245, 0.04091, 1.546e-03, -4.04e-03] + - [-0.08516, 0.02085, 4.998e-03, -2.868e-03] + note: |- + Reaction index: Chemkin #923; RMG #38954 + PDep reaction: PDepNetwork #398 + Flux pairs: C7H8O(1844), C7H8O(3872); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(4569) # Reaction 924 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.17, -0.9049, -0.2612, 0.01905] + - [-0.1991, 1.148, -0.09616, -0.05904] + - [-0.3939, 0.4405, 0.01683, -0.01691] + - [-0.2937, 0.1251, 0.01828, 4.975e-03] + - [-0.1455, 0.02067, 0.01094, 3.685e-03] + - [-0.05083, -4.758e-03, 8.718e-03, 1.428e-04] + note: |- + Reaction index: Chemkin #924; RMG #26003 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(4569); C5H5O(1326), C6H8O(4569); +- equation: C6H8O(4572) <=> C6H8O(4569) # Reaction 925 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.708, 0.872, -0.03968, 0.02315] + - [1.985, 0.8781, -0.2917, -0.05798] + - [-0.3351, 0.7187, 0.05581, -9.733e-03] + - [-0.4931, 0.1268, 0.02645, -2.294e-03] + - [-0.2206, 0.01725, 0.01442, -3.369e-03] + - [-0.06849, 8.717e-03, 0.01108, 9.104e-03] + note: |- + Reaction index: Chemkin #925; RMG #30360 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(4569); +- equation: C6H8O(5069) <=> C6H8O(4569) # Reaction 926 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.806, 1.058, 0.0432, -0.01634] + - [4.866, 0.07033, -0.2903, 0.03077] + - [0.2216, 0.7239, -0.06456, -0.06233] + - [-0.348, 0.2738, 0.09748, 3.514e-03] + - [-0.3332, -0.02521, 0.01429, 0.01726] + - [-0.1404, -0.0233, -0.01715, -9.325e-03] + note: |- + Reaction index: Chemkin #926; RMG #38097 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(4569); +- equation: C6H8O(4568) <=> C6H8O(4569) # Reaction 927 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.03, 1.054, 0.0452, -0.01415] + - [4.617, 0.0849, -0.2983, 0.0273] + - [0.2347, 0.7329, -0.05724, -0.06206] + - [-0.3743, 0.2659, 0.09673, 5.531e-03] + - [-0.3371, -0.02691, 0.01151, 0.01592] + - [-0.133, -0.02042, -0.01602, -9.925e-03] + note: |- + Reaction index: Chemkin #927; RMG #38501 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(4569); +- equation: C6H8O(3458) <=> C6H8O(4569) # Reaction 928 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.93, 0.3475, -0.06857, -3.592e-04] + - [13.62, 0.606, -0.1055, -3.397e-03] + - [-0.4132, 0.3889, -0.04633, -0.01033] + - [-0.2918, 0.1802, 2.625e-03, -9.563e-03] + - [-0.1288, 0.05126, 0.01772, -4.007e-03] + - [-0.04346, 4.211e-03, 0.01192, 1.027e-03] + note: |- + Reaction index: Chemkin #928; RMG #38729 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), C6H8O(4569); +- equation: C6H8O(5080) <=> C6H8O(4569) # Reaction 929 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.365, -0.1409, -0.2186, 9.147e-03] + - [6.232, 1.288, -0.2096, -0.09311] + - [-0.09268, 0.5464, 0.06962, 0.01519] + - [-0.4157, 0.09237, -6.722e-03, 2.44e-03] + - [-0.2686, 0.0575, 0.0171, -9.986e-03] + - [-0.1273, 0.03209, 0.02661, 7.356e-03] + note: |- + Reaction index: Chemkin #929; RMG #40282 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(4569); +- equation: O2(16) + C5H3O3(7177) <=> C5H3O5(7308) # Reaction 930 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.88, 1.338, -0.1423, -5.921e-03] + - [-1.478, 0.7035, 0.1127, -0.01281] + - [-0.2593, -0.01876, 0.03028, 0.01299] + - [6.987e-03, -0.02945, -8.757e-03, 9.779e-04] + - [-0.01476, 2.762e-03, 7.157e-04, -5.549e-04] + - [-0.03044, -1.39e-03, 1.635e-03, 1.167e-03] + note: |- + Reaction index: Chemkin #930; RMG #40616 + PDep reaction: PDepNetwork #417 + Flux pairs: O2(16), C5H3O5(7308); C5H3O3(7177), C5H3O5(7308); +- equation: C5H3O3(7265) <=> C5H3O3(7177) # Reaction 931 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.877, 2.354, -0.09997, 0.01113] + - [11.19, 0.5657, -0.1239, 2.542e-03] + - [-0.1875, 0.3069, -0.03099, -0.01579] + - [-0.2218, 0.1062, 0.02053, -0.01345] + - [-0.1234, 7.304e-03, 0.02584, -3.385e-03] + - [-0.03348, -0.01729, 0.01279, 2.981e-03] + note: |- + Reaction index: Chemkin #931; RMG #41442 + PDep reaction: PDepNetwork #425 + Flux pairs: C5H3O3(7265), C5H3O3(7177); +- equation: C5H3O3(7177) <=> CO(108) + C4H3O2(7266) # Reaction 932 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.304, 0.3316, -0.1078, -4.251e-03] + - [7.88, 0.5832, -0.1115, 1.168e-03] + - [-0.2967, 0.2945, -0.04312, -0.01782] + - [-0.1083, 0.09866, 8.65e-03, -0.01058] + - [-0.02631, 5.654e-03, 0.01561, -1.696e-03] + - [1.052e-03, -0.01399, 6.767e-03, 2.129e-03] + note: |- + Reaction index: Chemkin #932; RMG #40557 + PDep reaction: PDepNetwork #415 + Flux pairs: C5H3O3(7177), CO(108); C5H3O3(7177), C4H3O2(7266); +- equation: C5H3O3(7265) <=> CO(108) + C4H3O2(7266) # Reaction 933 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.712, 1.642, -0.1093, -0.02024] + - [1.219, 0.4176, 0.1084, 0.01141] + - [-0.2143, -0.047, 4.308e-03, 7.779e-03] + - [-0.09628, -0.01159, -3.084e-03, 4.083e-04] + - [-0.05669, -2.464e-03, -5.553e-04, 2.698e-04] + - [-0.01713, -2.586e-03, -1.48e-03, -3.906e-04] + note: |- + Reaction index: Chemkin #933; RMG #41441 + PDep reaction: PDepNetwork #425 + Flux pairs: C5H3O3(7265), CO(108); C5H3O3(7265), C4H3O2(7266); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(4207) # Reaction 934 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.73, 0.4731, -0.484, -0.02313] + - [14.19, 0.7197, 0.1789, -0.03141] + - [-0.2029, 0.3872, 0.08508, -0.01096] + - [-0.1999, 0.2032, 0.04888, -5.082e-03] + - [-0.1153, 0.02434, 0.02434, 5.184e-03] + - [-0.04995, -0.03828, 6.281e-03, 6.174e-03] + note: |- + Reaction index: Chemkin #934; RMG #41627 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(4207); +- equation: C6H7O(1325) <=> C6H7O(1777) # Reaction 935 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1903, 0.301, -0.0227, -0.02644] + - [8.275, 0.8529, -0.2232, 0.02976] + - [-0.3372, 0.4224, -0.03472, -0.02253] + - [-0.2481, 0.2548, -7.274e-03, -0.01589] + - [-0.1355, 0.1113, 0.01106, -6.224e-03] + - [-0.06704, 0.04147, 0.01066, -9.385e-04] + note: |- + Reaction index: Chemkin #935; RMG #9892 + PDep reaction: PDepNetwork #90 + Flux pairs: C6H7O(1325), C6H7O(1777); +- equation: C6H7O(1785) <=> C6H7O(1777) # Reaction 936 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.9184, 0.2755, -0.01664, -0.02698] + - [9.31, 0.8421, -0.2301, 0.0334] + - [-0.2159, 0.4129, -0.03841, -0.02003] + - [-0.1973, 0.2573, -0.01132, -0.01553] + - [-0.1661, 0.1142, 9.375e-03, -6.417e-03] + - [-0.1119, 0.04325, 0.01074, -1.458e-03] + note: |- + Reaction index: Chemkin #936; RMG #10059 + PDep reaction: PDepNetwork #92 + Flux pairs: C6H7O(1785), C6H7O(1777); +- equation: C6H7O(1777) <=> C6H7O(1786) # Reaction 937 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.586, 0.2268, -0.0723, 5.962e-03] + - [6.972, 0.4057, -0.1237, 6.834e-03] + - [-0.04579, 0.2912, -0.07576, -3.354e-03] + - [-0.0751, 0.169, -0.02985, -9.883e-03] + - [-0.04577, 0.08184, -3.765e-03, -9.449e-03] + - [-0.02279, 0.03682, 3.603e-03, -5.21e-03] + note: |- + Reaction index: Chemkin #937; RMG #41973 + PDep reaction: PDepNetwork #427 + Flux pairs: C6H7O(1777), C6H7O(1786); +- equation: C6H7O(1912) <=> C6H7O(1777) # Reaction 938 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.069, 0.442, -0.1256, 6.603e-03] + - [2.413, 0.7496, -0.1902, 1.537e-03] + - [0.1668, 0.4532, -0.07979, -0.01788] + - [-0.2467, 0.1975, -3.282e-03, -0.01996] + - [-0.1481, 0.06609, 0.01584, -9.227e-03] + - [-0.03168, 0.02658, 7.598e-03, -2.032e-04] + note: |- + Reaction index: Chemkin #938; RMG #17116 + PDep reaction: PDepNetwork #189 + Flux pairs: C6H7O(1912), C6H7O(1777); +- equation: C6H7O(1777) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1) # Reaction 939 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #939; RMG #18221 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1) # Reaction 940 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #940; RMG #18227 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1) # Reaction 941 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #941; RMG #18233 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1) # Reaction 942 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #942; RMG #18239 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + C8H11O(10) <=> C6H6O(1445) + 2BF(1) # Reaction 943 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #943; RMG #18245 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + C8H11O(12) <=> C6H6O(1445) + 2BF(1) # Reaction 944 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #944; RMG #18251 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + C8H11O(14) <=> C6H6O(1445) + 2BF(1) # Reaction 945 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #945; RMG #18257 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C6H7O(1777) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 946 + rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #946; RMG #30738 + Template reaction: Disproportionation + Flux pairs: C6H7O(1777), C6H6O(1445); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: hydroperoxyl(17) + C6H7O(1777) <=> H2O2(28) + C6H6O(1445) # Reaction 947 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #947; RMG #35968 + Template reaction: Disproportionation + Flux pairs: C6H7O(1777), C6H6O(1445); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) <=> C2H4(103) + C6H7O(1777) # Reaction 948 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8655, -0.4879, -0.3332, 0.02211] + - [8.607, 1.363, -0.04166, -0.06201] + - [-0.3187, 0.4881, 0.07742, -0.01867] + - [-0.2135, 0.1977, 0.04394, -2.326e-03] + - [-0.1233, 0.03941, 0.02724, -7.612e-04] + - [-0.06284, -0.02429, 0.01267, 1.127e-03] + note: |- + Reaction index: Chemkin #948; RMG #41640 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1777); +- equation: C6H7O(1777) <=> H_rad(19) + C6H6O(1445) # Reaction 949 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.876, 0.1311, -0.01174, -0.0111] + - [13.19, 0.4366, -0.1407, 0.03147] + - [-0.07636, 0.251, -0.0493, -3.694e-03] + - [-0.1061, 0.1379, -0.01323, -8.832e-03] + - [-0.06912, 0.06597, 1.628e-03, -6.859e-03] + - [-0.03967, 0.0301, 4.418e-03, -4.017e-03] + note: |- + Reaction index: Chemkin #949; RMG #41949 + PDep reaction: PDepNetwork #427 + Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(1445); +- equation: hydroperoxyl(17) + C8H13O2(2841) <=> H2O2(28) + C8H12O2(3210) # Reaction 950 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.866} + note: |- + Reaction index: Chemkin #950; RMG #42649 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); hydroperoxyl(17), H2O2(28); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +- equation: O2(16) + C5H3O3(7177) <=> CO(108) + C4H3O4(7310) # Reaction 951 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.13, -1.115e-03, -7.773e-04, -4.382e-04] + - [19.69, -1.508e-04, -1.049e-04, -5.894e-05] + - [0.1648, -8.441e-04, -5.882e-04, -3.313e-04] + - [0.05703, -2.117e-04, -1.475e-04, -8.303e-05] + - [6.289e-03, -2.734e-05, -1.895e-05, -1.056e-05] + - [-5.391e-04, 7.082e-05, 4.938e-05, 2.784e-05] + note: |- + Reaction index: Chemkin #951; RMG #40617 + PDep reaction: PDepNetwork #417 + Flux pairs: C5H3O3(7177), C4H3O4(7310); O2(16), CO(108); +- equation: C5H3O5(7308) <=> CO(108) + C4H3O4(7310) # Reaction 952 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.98, 1.999, -7.884e-04, -4.444e-04] + - [25.4, -1.709e-04, -1.189e-04, -6.681e-05] + - [0.2202, -8.569e-04, -5.972e-04, -3.363e-04] + - [0.05584, -2.16e-04, -1.505e-04, -8.471e-05] + - [-0.07135, -2.58e-05, -1.787e-05, -9.948e-06] + - [-0.06677, 7.464e-05, 5.204e-05, 2.934e-05] + note: |- + Reaction index: Chemkin #952; RMG #41363 + PDep reaction: PDepNetwork #424 + Flux pairs: C5H3O5(7308), CO(108); C5H3O5(7308), C4H3O4(7310); +- equation: O2(16) + C4H3O2(7266) <=> C4H3O4(7310) # Reaction 953 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.89, 1.393, -0.1613, -8.175e-03] + - [-1.379, 0.6293, 0.1312, -0.01152] + - [-0.2857, -6.153e-04, 0.03216, 0.01345] + - [5.038e-03, -0.03285, -9.17e-03, 1.433e-03] + - [8.569e-03, -1.839e-03, -3.06e-03, -8.777e-04] + - [-0.01769, 2.13e-03, 1.213e-03, 4.977e-04] + note: |- + Reaction index: Chemkin #953; RMG #42156 + PDep reaction: PDepNetwork #429 + Flux pairs: O2(16), C4H3O4(7310); C4H3O2(7266), C4H3O4(7310); +- equation: R1_44(40) + C5H5O(1326) <=> R1_44(40) + C5H5O(1347) # Reaction 954 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.713, -0.2801, -0.1276, -0.02668] + - [13.23, 0.1647, 0.06806, 7.18e-03] + - [0.3724, 0.07672, 0.0218, -5.565e-03] + - [4.857e-03, -0.03075, -0.01108, 5.307e-04] + - [-0.04286, -5.195e-03, 2.546e-03, 3.54e-03] + - [-0.02175, -1.211e-03, 8.535e-04, 6.895e-04] + note: |- + Reaction index: Chemkin #954; RMG #43287 + PDep reaction: PDepNetwork #229 + Flux pairs: C5H5O(1326), C5H5O(1347); R1_44(40), R1_44(40); +- equation: R1_44(40) + C5H5O(1326) <=> H_rad(19) + C6H7O(1786) # Reaction 955 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.172, -1.349, -0.2007, -0.01135] + - [5.432, 0.8546, -0.02073, -0.0321] + - [0.3612, 0.2863, 0.04376, -7.282e-03] + - [-0.07078, 0.03056, 0.04688, -5.677e-04] + - [-0.02752, -0.01948, 0.02228, 8.907e-04] + - [0.0228, -3.886e-03, 1.405e-04, 1.8e-03] + note: |- + Reaction index: Chemkin #955; RMG #43481 + PDep reaction: PDepNetwork #228 + Flux pairs: C5H5O(1326), C6H7O(1786); R1_44(40), H_rad(19); +- equation: R1_44(40) + C5H5O(1326) <=> H_rad(19) + C6H7O(1325) # Reaction 956 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.482, -0.6578, -0.23, -0.02514] + - [10.44, 0.4049, 0.09359, -0.02464] + - [0.2988, 0.134, 0.03162, -9.341e-04] + - [0.03702, -6.737e-03, 9.845e-03, 1.445e-03] + - [0.0146, -0.03107, 2.683e-03, 5.387e-03] + - [6.621e-03, -7.794e-04, -1.534e-03, 2.88e-03] + note: |- + Reaction index: Chemkin #956; RMG #43482 + PDep reaction: PDepNetwork #228 + Flux pairs: C5H5O(1326), C6H7O(1325); R1_44(40), H_rad(19); +- equation: C7H8O(1423) <=> C7H8O(4796) # Reaction 957 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.294, -0.02918, -0.2229, -0.04529] + - [12.84, 0.6608, -5.694e-03, 0.03561] + - [-0.1457, 0.2691, -0.07228, 6.443e-03] + - [-0.1938, 0.1739, -0.01395, -8.044e-03] + - [-0.1261, 0.09201, 0.01922, -4.396e-03] + - [-0.07624, 0.03346, 0.01634, -1.348e-03] + note: |- + Reaction index: Chemkin #957; RMG #27564 + PDep reaction: PDepNetwork #279 + Flux pairs: C7H8O(1423), C7H8O(4796); +- equation: C7H8O(4707) <=> C7H8O(4796) # Reaction 958 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.448, 1.122, 0.0441, -0.06496] + - [11.19, 0.1125, 0.04156, 0.1064] + - [-0.2089, 0.2647, -0.1062, 0.01453] + - [-0.2989, 0.2231, -5.734e-03, -0.02532] + - [-0.2048, 0.08826, 0.03856, -0.01019] + - [-0.09831, 0.01535, 0.02256, 8.674e-04] + note: |- + Reaction index: Chemkin #958; RMG #27653 + PDep reaction: PDepNetwork #291 + Flux pairs: C7H8O(4707), C7H8O(4796); +- equation: C7H8O(4800) <=> C7H8O(4796) # Reaction 959 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.262, 1.482, 0.04154, -0.0329] + - [1.831, 0.5426, -0.1315, 0.07979] + - [-0.349, 0.5708, -0.06463, -0.01638] + - [-0.3732, 0.2001, 0.04507, -0.04197] + - [-0.1305, 0.05265, 0.05663, 7.494e-05] + - [-0.06291, 6.302e-03, 0.01204, 5.974e-03] + note: |- + Reaction index: Chemkin #959; RMG #27970 + PDep reaction: PDepNetwork #292 + Flux pairs: C7H8O(4800), C7H8O(4796); +- equation: C7H8O(4797) <=> C7H8O(4796) # Reaction 960 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.809, 1.514, 0.07099, -0.02177] + - [3.267, 0.1212, -0.1111, 0.06006] + - [0.04252, 0.5883, -0.09059, 9.222e-03] + - [-0.4351, 0.2317, 0.03474, -0.03695] + - [-0.1861, 0.0304, 0.04516, -8.265e-03] + - [-0.03269, 0.01423, 0.01946, 7.979e-03] + note: |- + Reaction index: Chemkin #960; RMG #28379 + PDep reaction: PDepNetwork #293 + Flux pairs: C7H8O(4797), C7H8O(4796); +- equation: C7H8O(4796) <=> C7H8O(1844) # Reaction 961 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.07, -0.3411, -0.5437, 0.03123] + - [22.78, 1.538, 0.05359, -0.03925] + - [-1.095, 0.2619, 0.113, -5.754e-03] + - [-0.4633, -0.0422, 0.03674, 9.568e-03] + - [-0.09963, -5.294e-03, -7.382e-03, -9.701e-04] + - [-0.0107, 0.04319, -7.024e-03, -3.425e-03] + note: |- + Reaction index: Chemkin #961; RMG #58562 + PDep reaction: PDepNetwork #468 + Flux pairs: C7H8O(4796), C7H8O(1844); +- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 962 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.25} + note: |- + Reaction index: Chemkin #962; RMG #7113 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 963 + rate-constant: {A: 4.11904e+14, b: -1.084, Ea: 4.489} + note: |- + Reaction index: Chemkin #963; RMG #7121 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(1397) # Reaction 964 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.99, 1.095, -0.2601, 3.728e-03] + - [10.91, 0.6174, 0.07177, -0.06203] + - [-0.1634, 0.1087, 0.07889, 8.111e-03] + - [-0.1404, 0.05791, 0.02899, 9.976e-03] + - [-0.1031, 0.04172, 0.01467, 2.634e-03] + - [-0.0457, 5.366e-03, 7.709e-03, 3.622e-03] + note: |- + Reaction index: Chemkin #964; RMG #7481 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1397); +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(1397) # Reaction 965 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.938, 0.7681, 0.1086, -8.045e-04] + - [10.88, 0.2381, -0.1722, 0.0385] + - [-0.1908, 0.2582, -0.1039, -7.516e-04] + - [-0.2024, 0.1694, -0.03482, -9.131e-03] + - [-0.1129, 0.09968, -7.99e-04, -0.02089] + - [-0.03948, 0.03889, 0.0139, -0.01733] + note: |- + Reaction index: Chemkin #965; RMG #7513 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1397); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(1397) # Reaction 966 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.762, -0.3073, -0.1983, -2.332e-03] + - [13.4, 1.111, -0.04195, 2.22e-03] + - [0.188, 0.4173, -0.04056, -5.163e-03] + - [-0.1805, 0.2338, 5.688e-04, -0.02001] + - [-0.1223, 0.1067, 0.03359, -0.01831] + - [-0.05821, 0.01123, 0.03139, -4.438e-03] + note: |- + Reaction index: Chemkin #966; RMG #7946 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1397); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(1397) # Reaction 967 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.25, -0.8032, 0.01298, 6.612e-03] + - [17.25, 0.9349, -0.3094, 0.02118] + - [0.1371, 0.5994, -0.1231, -0.03252] + - [-0.05844, 0.2373, 5.934e-03, -0.0256] + - [-0.07464, 0.07642, 0.03156, -0.01664] + - [-0.06623, 0.02796, 0.01889, -6.363e-03] + note: |- + Reaction index: Chemkin #967; RMG #8365 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1397); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(1397) # Reaction 968 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.083, 0.491, -0.06325, -0.03411] + - [6.94, 0.5367, -0.09403, 0.056] + - [0.2252, 0.3473, -0.06655, -8.436e-03] + - [-0.0839, 0.1627, -7.722e-03, -0.01622] + - [-0.06779, 0.06323, 0.01421, -0.02213] + - [-0.05002, 0.01832, 0.02314, -0.01361] + note: |- + Reaction index: Chemkin #968; RMG #8513 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1397); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(1397) # Reaction 969 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.874, -0.1188, -0.2161, -0.04279] + - [7.483, 1.191, -8.87e-03, 0.02265] + - [0.5143, 0.2315, -0.02031, 0.01695] + - [-0.02243, 0.1581, -0.01864, -8.343e-03] + - [-0.1656, 0.1062, 0.02437, -0.02298] + - [-0.1133, 0.02955, 0.03279, -0.01053] + note: |- + Reaction index: Chemkin #969; RMG #8653 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1397); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(1397) # Reaction 970 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.134, -0.6921, 0.02667, 0.01608] + - [6.92, 1.071, -0.247, 0.01723] + - [0.0711, 0.6461, -0.0686, -0.02985] + - [-0.2186, 0.2885, 8.835e-03, -0.01612] + - [-0.1816, 0.1135, 0.01998, -9.378e-03] + - [-0.09722, 0.02152, 0.0189, -6.16e-03] + note: |- + Reaction index: Chemkin #970; RMG #8791 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1397); +- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 971 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.155, -1.547, -0.1073, -1.741e-03] + - [2.381, 0.7236, -0.1468, -0.01455] + - [0.1105, 0.3537, -0.02449, -0.02624] + - [-0.1595, 0.08256, 0.03933, -0.01854] + - [-0.01436, -3.675e-03, 0.03351, -3.303e-03] + - [0.04735, 5.203e-03, 0.01027, 3.286e-03] + note: |- + Reaction index: Chemkin #971; RMG #8961 + PDep reaction: PDepNetwork #42 + Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); +- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 972 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.988, -1.394, -0.08815, -4.754e-03] + - [2.115, 0.9344, -0.09677, -0.01848] + - [-0.04394, 0.3941, 0.02989, -0.02099] + - [-0.2018, 0.03265, 0.06815, -3.847e-03] + - [-0.01677, -0.05092, 0.03334, 0.01032] + - [0.04602, -0.01475, 1.025e-03, 8.821e-03] + note: |- + Reaction index: Chemkin #972; RMG #8971 + PDep reaction: PDepNetwork #43 + Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C8H10O(1397) <=> 2BF_peroxyl_1(5) # Reaction 973 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.414, 0.2895, -0.07368, -2.234e-04] + - [2.936, 0.5136, -0.1229, -4.226e-03] + - [-0.01857, 0.356, -0.06701, -0.01138] + - [-0.106, 0.1889, -0.01447, -0.0145] + - [-0.06493, 0.07431, 0.0124, -0.01121] + - [-0.03065, 0.02185, 0.01567, -5.228e-03] + note: |- + Reaction index: Chemkin #973; RMG #49686 + PDep reaction: PDepNetwork #512 + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1397), 2BF_peroxyl_1(5); +- equation: hydroperoxyl(17) + C8H10O(1397) <=> 2BF_peroxyl_2(7) # Reaction 974 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.475, 0.4014, -0.06049, -4.743e-03] + - [2.786, 0.7016, -0.09348, -0.01144] + - [-0.2399, 0.4616, -0.03336, -0.01371] + - [-0.2109, 0.2154, 0.01613, -0.011] + - [-0.1051, 0.05757, 0.03198, -3.993e-03] + - [-0.04117, -3.598e-03, 0.02318, 1.94e-03] + note: |- + Reaction index: Chemkin #974; RMG #49676 + PDep reaction: PDepNetwork #511 + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1397), 2BF_peroxyl_2(7); +- equation: C8H11O(1442) <=> H_rad(19) + C8H10O(1397) # Reaction 975 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.779, 0.5009, 0.04061, 0.02332] + - [11.59, 0.378, -0.1538, 6.756e-03] + - [-0.05682, 0.2798, -0.09982, -7.316e-03] + - [-0.187, 0.1863, -0.0349, -0.01283] + - [-0.1533, 0.1062, 3.574e-03, -0.01803] + - [-0.07316, 0.04042, 0.0169, -0.01395] + note: |- + Reaction index: Chemkin #975; RMG #13932 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1397); +- equation: C8H11O(1433) <=> H_rad(19) + C8H10O(1397) # Reaction 976 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.795, 0.1052, -0.1774, -0.04231] + - [10.51, 0.5431, -0.08761, 0.01697] + - [-0.1428, 0.3878, -0.05247, -1.095e-03] + - [-0.1339, 0.2449, -4.329e-03, -9.013e-03] + - [-0.09073, 0.101, 9.938e-03, -0.01436] + - [-0.05086, 0.01896, 0.01404, -0.0115] + note: |- + Reaction index: Chemkin #976; RMG #14157 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1397); +- equation: C3H6(177) + C5H5O(1326) <=> H_rad(19) + C8H10O(1397) # Reaction 977 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.643, -0.6002, -0.2185, -0.01962] + - [9.869, 0.5925, 0.1576, -0.02674] + - [0.2138, -5.842e-03, 0.05107, 0.03372] + - [0.06023, -4.233e-03, 1.158e-04, 7.992e-03] + - [0.02653, 0.01579, 3.798e-03, -8.987e-04] + - [1.394e-03, -2.264e-03, 1.239e-03, 1.175e-03] + note: |- + Reaction index: Chemkin #977; RMG #15468 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C8H10O(1397); C3H6(177), H_rad(19); +- equation: hydroperoxyl(17) + C8H10O(1397) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 978 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6243, -1.403, -0.08164, -5.514e-03] + - [6.986, 0.9366, -0.09345, -0.01736] + - [0.1296, 0.4154, 0.02468, -0.019] + - [-0.1807, 0.04355, 0.06711, -4.105e-03] + - [-4.512e-03, -0.05679, 0.03653, 9.658e-03] + - [0.05655, -0.02353, 2.46e-03, 9.272e-03] + note: |- + Reaction index: Chemkin #978; RMG #49677 + PDep reaction: PDepNetwork #511 + Flux pairs: C8H10O(1397), C8H10O(1422); hydroperoxyl(17), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C8H10O(1374) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 979 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.458, -1.557, -0.09956, -3.297e-03] + - [6.226, 0.7232, -0.1419, -0.01456] + - [0.374, 0.379, -0.03116, -0.02411] + - [-0.1245, 0.1029, 0.03568, -0.01859] + - [-9.252e-04, -2.676e-03, 0.03687, -4.679e-03] + - [0.05779, -2.67e-03, 0.0142, 3.15e-03] + note: |- + Reaction index: Chemkin #979; RMG #36184 + PDep reaction: PDepNetwork #381 + Flux pairs: C8H10O(1374), C8H10O(1397); hydroperoxyl(17), hydroperoxyl(17); +- equation: C8H10O(1374) <=> C8H10O(1397) # Reaction 980 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.13, 1.787, -0.4836, 0.03137] + - [24.61, 0.872, 0.0651, -0.08009] + - [-0.5765, 0.2563, 0.06607, -4.046e-03] + - [-0.3536, 0.1214, 0.01772, 4.701e-03] + - [-0.2553, 0.09852, 4.508e-03, -3.359e-03] + - [-0.1651, 0.05035, 8.559e-03, -2.521e-03] + note: |- + Reaction index: Chemkin #980; RMG #36863 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(1397); +- equation: C8H10O(1374) <=> C8H10O(8037) # Reaction 981 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.7, 1.632, -0.5479, 8.542e-03] + - [24.8, 0.8271, 0.07783, -0.06087] + - [-0.6652, 0.1997, 0.05034, -5.252e-03] + - [-0.4933, 0.1178, 0.02112, 7.393e-03] + - [-0.3046, 0.1086, 8.641e-03, -1.534e-03] + - [-0.1546, 0.05771, 8.115e-03, -3.349e-03] + note: |- + Reaction index: Chemkin #981; RMG #44907 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(8037); +- equation: C8H10O(8037) <=> C8H10O(1397) # Reaction 982 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.016, 0.86, -0.168, 5.989e-04] + - [2.729, 1.0, -0.07499, -0.04409] + - [-0.3888, 0.3007, 0.05721, -0.01597] + - [-0.2021, 0.08882, 0.03006, 9.107e-03] + - [-0.139, 0.06185, 2.258e-03, 7.037e-03] + - [-0.09211, 0.0407, -2.71e-03, 2.293e-03] + note: |- + Reaction index: Chemkin #982; RMG #45169 + PDep reaction: PDepNetwork #492 + Flux pairs: C8H10O(8037), C8H10O(1397); +- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1) # Reaction 983 + rate-constant: {A: 4.2106e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #983; RMG #45932 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1) # Reaction 984 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #984; RMG #45933 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1) # Reaction 985 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #985; RMG #45938 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1) # Reaction 986 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.163} + note: |- + Reaction index: Chemkin #986; RMG #45943 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1) # Reaction 987 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.107} + note: |- + Reaction index: Chemkin #987; RMG #45944 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1) # Reaction 988 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #988; RMG #45949 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1) # Reaction 989 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #989; RMG #45950 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1397) + 2BF(1) # Reaction 990 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #990; RMG #45955 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1397) + 2BF(1) # Reaction 991 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #991; RMG #45956 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1397) + 2BF(1) # Reaction 992 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #992; RMG #45961 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1397) + 2BF(1) # Reaction 993 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #993; RMG #45962 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1397) + 2BF(1) # Reaction 994 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #994; RMG #45967 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1397) + 2BF(1) # Reaction 995 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #995; RMG #45968 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(3457) # Reaction 996 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [13.2, 0.3438, -0.06436, 2.052e-03] + - [-0.953, 0.5732, -0.09185, -2.543e-03] + - [-0.4647, 0.3328, -0.02564, -9.493e-03] + - [-0.2204, 0.127, 0.01367, -7.092e-03] + - [-0.09047, 0.02404, 0.01732, -7.32e-04] + - [-0.03685, -1.865e-03, 7.121e-03, 2.298e-03] + note: |- + Reaction index: Chemkin #996; RMG #26002 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); +- equation: C6H8O(4572) <=> C6H8O(3457) # Reaction 997 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.604, 0.7423, -0.1207, 0.01188] + - [3.474, 1.074, -0.1229, -0.01461] + - [-0.6522, 0.4742, 0.03004, -0.01704] + - [-0.543, 0.1038, 0.05015, -2.028e-03] + - [-0.2841, -4.979e-03, 0.02028, 6.128e-03] + - [-0.1113, -7.376e-03, -3.805e-04, 2.76e-03] + note: |- + Reaction index: Chemkin #997; RMG #38314 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(3457); +- equation: C6H8O(5069) <=> C6H8O(3457) # Reaction 998 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.041, 0.5488, -0.09208, 0.01455] + - [7.542, 0.8151, -0.122, -7.031e-03] + - [-0.2694, 0.4144, 5.589e-03, -0.01131] + - [-0.4414, 0.1149, 0.0399, -5.056e-03] + - [-0.3421, 1.383e-03, 0.02563, 3.308e-03] + - [-0.1689, -0.01193, 6.107e-03, 3.761e-03] + note: |- + Reaction index: Chemkin #998; RMG #38373 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(3457); +- equation: C6H8O(4568) <=> C6H8O(3457) # Reaction 999 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.7846, 0.5629, -0.08652, 0.01784] + - [7.247, 0.8076, -0.1316, -0.01202] + - [-0.2526, 0.4206, 9.284e-03, -9.951e-03] + - [-0.4626, 0.1146, 0.04047, -4.815e-03] + - [-0.3469, 5.169e-04, 0.02519, 3.192e-03] + - [-0.1633, -0.01193, 5.903e-03, 3.733e-03] + note: |- + Reaction index: Chemkin #999; RMG #38432 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(3457); +- equation: C6H8O(3457) <=> C6H8O(3458) # Reaction 1000 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.863, 0.4134, -0.09717, 5.949e-03] + - [12.97, 0.6644, -0.1297, -4.951e-03] + - [-0.4255, 0.3726, -0.03695, -0.01686] + - [-0.2587, 0.1462, 0.01102, -0.01185] + - [-0.1107, 0.03679, 0.01639, -2.503e-03] + - [-0.03848, 5.913e-03, 7.198e-03, 1.861e-03] + note: |- + Reaction index: Chemkin #1000; RMG #46221 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(3458); +- equation: C6H8O(5080) <=> C6H8O(3457) # Reaction 1001 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.895, -0.02919, -0.3349, -0.02599] + - [8.024, 1.142, -0.02596, -0.01952] + - [-0.356, 0.3449, -3.291e-03, 2.251e-03] + - [-0.4613, 0.07823, 0.02515, -4.155e-03] + - [-0.326, 0.02312, 0.03113, 1.917e-03] + - [-0.1655, 0.0136, 0.01585, 4.202e-03] + note: |- + Reaction index: Chemkin #1001; RMG #40362 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(3457); +- equation: C6H8O(3457) <=> C6H8O(4569) # Reaction 1002 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.682, -1.077, -0.1125, 0.0263] + - [14.71, 1.33, -0.1294, -7.902e-03] + - [-0.3189, 0.5437, -0.0294, -0.04624] + - [-0.4634, 0.08073, -0.01889, -0.0375] + - [-0.2359, -6.217e-03, 2.723e-04, -4.281e-03] + - [-0.05917, 0.03746, 0.02892, 0.01703] + note: |- + Reaction index: Chemkin #1002; RMG #46342 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(4569); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(3457) # Reaction 1003 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [13.22, 0.3467, -0.06681, 7.589e-04] + - [-0.9232, 0.5789, -0.09654, -4.97e-03] + - [-0.4384, 0.3378, -0.02959, -0.01156] + - [-0.1988, 0.1308, 0.01083, -8.696e-03] + - [-0.07404, 0.02653, 0.01557, -1.834e-03] + - [-0.02534, -4.12e-04, 6.146e-03, 1.661e-03] + note: |- + Reaction index: Chemkin #1003; RMG #43485 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); +- equation: C8H10O(1397) <=> C8H10O(1422) # Reaction 1004 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.46, 1.385, -0.3326, 0.04684] + - [22.96, 1.219, -0.01346, -0.0647] + - [-1.049, 0.3709, 0.09298, -0.02175] + - [-0.5008, 0.04868, 0.04433, 2.51e-03] + - [-0.2189, 0.01147, -2.817e-03, 2.596e-04] + - [-0.1029, 0.02787, -9.905e-03, -3.56e-03] + note: |- + Reaction index: Chemkin #1004; RMG #46764 + PDep reaction: PDepNetwork #491 + Flux pairs: C8H10O(1397), C8H10O(1422); +- equation: C8H10O(1884) <=> C8H10O(1422) # Reaction 1005 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.39, 2.772, -0.1156, 0.01563] + - [-0.1897, 0.9782, -0.02699, -0.02586] + - [-0.9023, 0.2894, 0.07898, -0.01695] + - [-0.3726, -0.03799, 0.04653, 8.839e-03] + - [-0.1115, -0.07081, -2.544e-03, 0.01026] + - [-0.0363, -0.01599, -0.01394, 6.605e-04] + note: |- + Reaction index: Chemkin #1005; RMG #47741 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(1422); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1884) # Reaction 1006 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.25, 0.582, -0.4351, -0.03975] + - [22.2, 1.38, 0.2659, -0.05159] + - [0.09836, 0.06671, 0.1634, 0.05875] + - [-0.1321, -0.1201, -0.0324, 0.01736] + - [-9.812e-03, 7.686e-03, -0.02105, -0.01425] + - [-1.306e-03, 0.0232, 0.01031, 2.448e-04] + note: |- + Reaction index: Chemkin #1006; RMG #23822 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(1884); C6H6O(1445), C8H10O(1884); +- equation: C8H10O(1374) <=> C8H10O(1884) # Reaction 1007 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.38, 2.295, -0.4507, -0.01139] + - [27.26, 1.195, 0.1574, -0.08012] + - [2.231e-03, 0.1623, 0.08968, 0.02832] + - [-0.2665, -3.4e-03, 0.02068, 0.01562] + - [-0.2109, 0.03503, 0.01707, -3.371e-03] + - [-0.1445, 0.03068, 0.01635, -5.154e-04] + note: |- + Reaction index: Chemkin #1007; RMG #44918 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(1884); +- equation: C8H10O(1884) <=> C8H10O(1397) # Reaction 1008 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.13, 2.799, -0.2139, 0.02527] + - [-1.218, 0.6505, -3.246e-03, -0.05505] + - [-0.5564, 0.2265, 0.05343, -0.01413] + - [-0.313, 0.07815, 0.03315, 4.894e-03] + - [-0.2005, 0.04076, 0.01473, 4.693e-03] + - [-0.1219, 0.01486, 9.859e-03, 2.323e-03] + note: |- + Reaction index: Chemkin #1008; RMG #47740 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(1397); +- equation: C8H10O(1884) <=> C8H10O(8037) # Reaction 1009 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.578, 2.644, -0.3002, -0.01059] + - [-1.048, 0.6809, 0.03292, -0.03266] + - [-0.6605, 0.1855, 0.03776, -0.01558] + - [-0.466, 0.08758, 0.03773, 7.071e-03] + - [-0.2602, 0.05798, 0.02062, 6.544e-03] + - [-0.1182, 0.02306, 0.01012, 1.403e-03] + note: |- + Reaction index: Chemkin #1009; RMG #47786 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(8037); +- equation: C8H10O(8037) <=> C8H10O(1422) # Reaction 1010 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.4, 1.346, -0.4389, 0.01257] + - [21.68, 1.227, 0.0169, -0.04195] + - [-1.191, 0.3313, 0.07172, -0.02153] + - [-0.6403, 0.05862, 0.05069, 5.451e-03] + - [-0.2672, 0.02708, 7.942e-03, 5.186e-03] + - [-0.0983, 0.03251, -6.755e-03, -8.604e-04] + note: |- + Reaction index: Chemkin #1010; RMG #47639 + PDep reaction: PDepNetwork #492 + Flux pairs: C8H10O(8037), C8H10O(1422); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1397) # Reaction 1011 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.99, -0.1311, -0.6215, -0.05715] + - [19.69, 1.633, 0.2774, -0.05223] + - [-0.769, 0.1874, 0.1578, 0.03413] + - [-0.4599, -0.02373, 0.0251, 0.01911] + - [-0.1943, 0.04943, 3.326e-03, -2.664e-03] + - [-0.07305, 0.04924, 0.01055, -2.215e-03] + note: |- + Reaction index: Chemkin #1011; RMG #47487 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(1397); C6H6O(1445), C8H10O(1397); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8037) # Reaction 1012 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.61, -0.272, -0.6803, -0.07789] + - [19.86, 1.619, 0.2727, -0.04462] + - [-0.8791, 0.1691, 0.1428, 0.02717] + - [-0.6326, -0.01606, 0.03259, 0.0228] + - [-0.2698, 0.05865, 8.196e-03, 2.219e-04] + - [-0.07627, 0.05863, 0.01192, -2.797e-03] + note: |- + Reaction index: Chemkin #1012; RMG #47488 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(8037); C6H6O(1445), C8H10O(8037); +- equation: C8H10O(1374) <=> C8H10O(1422) # Reaction 1013 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.78, 1.255, -0.6162, 0.0127] + - [26.29, 1.848, 0.1936, -0.102] + - [-0.5266, 0.1461, 0.1185, 0.02826] + - [-0.3001, -0.05987, -0.01087, 0.01329] + - [-0.106, 0.05557, -5.78e-03, -0.0111] + - [-0.09027, 0.06662, 0.01774, -5.442e-03] + note: |- + Reaction index: Chemkin #1013; RMG #47579 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(1422); +- equation: C8H10O(1397) <=> C8H10O(8367) # Reaction 1014 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.963, -0.3248, -0.4087, -0.1109] + - [15.87, 0.9478, 0.07467, 0.04011] + - [-0.5448, 0.2897, -0.07009, 8.743e-03] + - [-0.3308, 0.2361, -2.004e-05, -5.448e-03] + - [-0.1848, 0.1465, 0.02996, 2.259e-03] + - [-0.1161, 0.05345, 0.01283, 1.14e-03] + note: |- + Reaction index: Chemkin #1014; RMG #46323 + PDep reaction: PDepNetwork #491 + Flux pairs: C8H10O(1397), C8H10O(8367); +- equation: C8H10O(8231) <=> C8H10O(1397) # Reaction 1015 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.135, 1.501, -0.3322, -0.1364] + - [14.37, 0.6267, 0.164, 0.01525] + - [-0.5973, 0.1606, -0.03098, 0.01051] + - [-0.4073, 0.1768, 0.01053, 4.869e-03] + - [-0.2607, 0.11, 0.03248, 7.004e-03] + - [-0.1402, 0.03071, 0.01493, 2.807e-03] + note: |- + Reaction index: Chemkin #1015; RMG #75523 + PDep reaction: PDepNetwork #510 + Flux pairs: C8H10O(8231), C8H10O(1397); +- equation: C8H10O(8231) <=> C8H10O(8367) # Reaction 1016 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.854, 0.742, -0.1638, 3.77e-03] + - [2.906, 0.8892, -0.09633, -0.03803] + - [-0.3029, 0.2646, 0.0499, -0.02052] + - [-0.1486, 0.05885, 0.03809, 6.613e-03] + - [-0.1015, 0.03536, 9.17e-03, 9.267e-03] + - [-0.069, 0.0237, 2.134e-04, 5.437e-03] + note: |- + Reaction index: Chemkin #1016; RMG #48195 + PDep reaction: PDepNetwork #510 + Flux pairs: C8H10O(8231), C8H10O(8367); +- equation: R1_44(40) + C5H5O(1326) <=> H_rad(19) + C6H7O(1777) # Reaction 1017 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.291, -1.472, -0.328, -0.06087] + - [7.038, 0.8636, -7.568e-03, -8.081e-03] + - [-0.1384, 0.1151, 0.04488, -5.531e-03] + - [-0.3566, -0.05988, 0.0319, 7.473e-03] + - [-0.2168, -0.03523, 2.855e-03, 7.83e-03] + - [-0.08737, 4.525e-03, -3.91e-03, 1.579e-03] + note: |- + Reaction index: Chemkin #1017; RMG #48398 + PDep reaction: PDepNetwork #228 + Flux pairs: C5H5O(1326), C6H7O(1777); R1_44(40), H_rad(19); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1621) # Reaction 1018 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.324, -0.02776, -0.01884, -0.01007] + - [11.32, 0.02377, 0.01609, 8.554e-03] + - [0.3021, 5.929e-03, 3.98e-03, 2.082e-03] + - [0.06417, -3.743e-03, -2.493e-03, -1.282e-03] + - [1.913e-03, -2.476e-03, -1.663e-03, -8.709e-04] + - [-0.01158, -3.516e-04, -2.506e-04, -1.469e-04] + note: |- + Reaction index: Chemkin #1018; RMG #48467 + PDep reaction: PDepNetwork #58 + Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1397) # Reaction 1019 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1019; RMG #49400 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1397); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1397) # Reaction 1020 + rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} + note: |- + Reaction index: Chemkin #1020; RMG #49401 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1397); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C4H3O2(7266) <=> C4H3O4(7617) # Reaction 1021 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.818, -0.1338, -0.1949, -7.897e-03] + - [-0.09976, 0.9283, 0.0519, 0.0122] + - [-0.108, 0.1502, -0.03502, 4.229e-03] + - [-0.03655, 0.07665, -0.011, -0.01494] + - [-0.01988, 0.05236, 0.01668, -7.512e-03] + - [-0.02171, 0.02384, 0.01201, -2.027e-05] + note: |- + Reaction index: Chemkin #1021; RMG #42164 + PDep reaction: PDepNetwork #429 + Flux pairs: O2(16), C4H3O4(7617); C4H3O2(7266), C4H3O4(7617); +- equation: C4H3O4(7310) <=> C4H3O4(7617) # Reaction 1022 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.494, 0.9585, -3.005e-03, -0.03277] + - [3.197, 1.178, -5.834e-03, -0.01198] + - [-0.5766, 0.4449, -0.06624, 0.02135] + - [-0.1181, 0.1405, -0.05949, 0.01485] + - [-6.442e-03, 0.03327, -0.01437, 6.245e-03] + - [-0.01133, -4.903e-03, 0.01166, 7.092e-04] + note: |- + Reaction index: Chemkin #1022; RMG #43128 + PDep reaction: PDepNetwork #447 + Flux pairs: C4H3O4(7310), C4H3O4(7617); +- equation: C8H12O2(3210) <=> C8H12O2(3585) # Reaction 1023 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.34, 0.6144, -0.3086, -3.76e-04] + - [19.29, 1.434, 0.09574, -0.04617] + - [-0.2208, 0.1656, 0.04179, 9.112e-03] + - [-0.2733, -4.062e-03, 1.58e-03, 0.01621] + - [-0.1427, 0.02449, -9.827e-03, 9.777e-03] + - [-0.0749, 0.04574, -8.853e-03, 2.874e-04] + note: |- + Reaction index: Chemkin #1023; RMG #20740 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), C8H12O2(3585); +- equation: C8H12O2(2847) <=> C8H12O2(3585) # Reaction 1024 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.1, 1.037, -0.3908, -0.03049] + - [19.78, 1.613, -0.04427, -0.0369] + - [-0.8843, 0.491, 0.04721, -0.02608] + - [-0.6546, 0.1145, 0.05303, 9.225e-03] + - [-0.3409, 0.02852, 0.02088, 9.712e-03] + - [-0.1488, 0.01436, 6.644e-03, -9.807e-04] + note: |- + Reaction index: Chemkin #1024; RMG #20887 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), C8H12O2(3585); +- equation: C8H12O2(2871) <=> C8H12O2(3585) # Reaction 1025 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.95, 1.404, -0.2151, 0.02257] + - [19.13, 1.542, -0.1144, -0.0649] + - [-0.7071, 0.6154, 0.08059, -0.03536] + - [-0.561, 0.1553, 0.06584, 9.232e-03] + - [-0.2431, 0.02246, 0.01593, 8.409e-03] + - [-0.06954, 7.668e-04, 2.554e-03, -5.561e-04] + note: |- + Reaction index: Chemkin #1025; RMG #20995 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(3585); +- equation: C8H12O2(3189) <=> C8H12O2(3585) # Reaction 1026 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.746, 2.539, -0.292, -2.042e-03] + - [6.262, 1.336, 0.1279, -0.05156] + - [-0.5139, 0.08465, 0.07112, 5.408e-03] + - [-0.299, -0.0741, 0.02332, 0.01407] + - [-0.1136, -0.02749, 4.443e-03, 9.345e-03] + - [-0.04758, 0.01398, -1.754e-03, 1.067e-03] + note: |- + Reaction index: Chemkin #1026; RMG #22504 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(3585); +- equation: C8H12O2(3601) <=> C8H12O2(3585) # Reaction 1027 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.928, 2.405, -0.3065, 2.903e-03] + - [10.58, 1.345, 0.1083, -0.057] + - [-0.4826, 0.1445, 0.07339, 2.186e-03] + - [-0.3955, -0.04946, 0.02463, 0.01077] + - [-0.2074, -0.02522, 7.306e-03, 7.251e-03] + - [-0.06835, 6.098e-03, 1.714e-03, 1.778e-03] + note: |- + Reaction index: Chemkin #1027; RMG #22902 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(3585); +- equation: C8H12O2(3525) <=> C8H12O2(3585) # Reaction 1028 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.57, 2.753, -0.1647, 4.731e-03] + - [18.84, 0.821, -0.04972, -0.0528] + - [-0.4226, 0.2443, 0.04691, -0.01022] + - [-0.1942, -9.424e-04, 0.03905, 0.0134] + - [-0.09961, -0.02792, 0.01622, 7.622e-03] + - [-0.08084, 3.601e-03, 5.026e-03, 1.563e-04] + note: |- + Reaction index: Chemkin #1028; RMG #24070 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), C8H12O2(3585); +- equation: C8H12O2(4192) <=> C8H12O2(3585) # Reaction 1029 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.87, 1.27, -0.3285, 0.03801] + - [19.67, 1.4, -0.1661, -0.0579] + - [-0.3665, 0.3579, 0.07632, -0.03496] + - [-0.3134, -0.02263, 0.065, 7.385e-03] + - [-0.1506, -0.01475, 8.253e-03, 0.01046] + - [-0.08047, 0.04267, -6.625e-03, -7.938e-04] + note: |- + Reaction index: Chemkin #1029; RMG #25480 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), C8H12O2(3585); +- equation: O(26) + H_rad(19) + M <=> OH(18) + M # Reaction 1030 + type: three-body + rate-constant: {A: 6.75e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2O(27): 5.0, H2(23): 2.5, CO(108): 1.9, O2(16): 0.0} + note: |- + Reaction index: Chemkin #1030; RMG #9 + Library reaction: primaryH2O2 + Flux pairs: O(26), OH(18); H_rad(19), OH(18); +- equation: O(26) + O2(16) + H_rad(19) <=> O2(16) + OH(18) # Reaction 1031 + rate-constant: {A: 7.35e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #1031; RMG #10 + Library reaction: primaryH2O2 + Flux pairs: O2(16), O2(16); H_rad(19), OH(18); O(26), OH(18); +- equation: O2(16) + H_rad(19) <=> O(26) + OH(18) # Reaction 1032 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 15.286} + note: |- + Reaction index: Chemkin #1032; RMG #15 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH(18); H_rad(19), O(26); +- equation: O(26) + O(26) + M <=> O2(16) + M # Reaction 1033 + type: three-body + rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {N2: 2.0, H2O(27): 5.0, O(26): 28.8, O2(16): 8.0} + note: |- + Reaction index: Chemkin #1033; RMG #18 + Library reaction: primaryH2O2 + Flux pairs: O(26), O2(16); O(26), O2(16); +- equation: O(26) + H2O2(28) <=> OH(18) + hydroperoxyl(17) # Reaction 1034 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #1034; RMG #26 + Library reaction: primaryH2O2 + Flux pairs: H2O2(28), hydroperoxyl(17); O(26), OH(18); +- equation: O(26) + H2(23) <=> H_rad(19) + OH(18) # Reaction 1035 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6.292} + note: |- + Reaction index: Chemkin #1035; RMG #28 + Library reaction: primaryH2O2 + Flux pairs: O(26), OH(18); H2(23), H_rad(19); +- equation: O(26) + hydroperoxyl(17) <=> O2(16) + OH(18) # Reaction 1036 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #1036; RMG #30 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), O2(16); O(26), OH(18); +- equation: O(26) + OH(18) + M <=> hydroperoxyl(17) + M # Reaction 1037 + type: three-body + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1037; RMG #48 + Library reaction: primaryH2O2 + Flux pairs: O(26), hydroperoxyl(17); OH(18), hydroperoxyl(17); +- equation: O(26) + C2H4(103) <=> H_rad(19) + CH3CO(104) # Reaction 1038 + rate-constant: {A: 8.658438e+12, b: -0.484, Ea: 1.958} + note: |- + Reaction index: Chemkin #1038; RMG #160 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(103), CH3CO(104); O(26), H_rad(19); +- equation: O(26) + C2H4(103) <=> H_rad(19) + CH2CHO(73) # Reaction 1039 + rate-constant: {A: 9.150846e+09, b: 0.948, Ea: 1.724} + note: |- + Reaction index: Chemkin #1039; RMG #161 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(103), CH2CHO(73); O(26), H_rad(19); +- equation: O(26) + C2H4(103) <=> H2(23) + CH2CO(107) # Reaction 1040 + rate-constant: {A: 1.124019e+17, b: -1.831, Ea: 3.18} + note: |- + Reaction index: Chemkin #1040; RMG #164 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(103), CH2CO(107); O(26), H2(23); +- equation: O(26) + C2H4(103) <=> CO(108) + P1_44(41) # Reaction 1041 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1041; RMG #165 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(103), CO(108); O(26), P1_44(41); +- equation: O(26) + P1_44(41) <=> OH(18) + R1_44(40) # Reaction 1042 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8.6} + note: |- + Reaction index: Chemkin #1042; RMG #245 + Library reaction: CurranPentane + Flux pairs: P1_44(41), R1_44(40); O(26), OH(18); +- equation: O(26) + R1_44(40) <=> H_rad(19) + CH2O(86) # Reaction 1043 + rate-constant: {A: 5.54e+13, b: 0.05, Ea: -0.136} + note: |- + Reaction index: Chemkin #1043; RMG #262 + Library reaction: CurranPentane + Flux pairs: R1_44(40), CH2O(86); O(26), H_rad(19); +- equation: O(26) + CH3CO(104) <=> OH(18) + CH2CO(107) # Reaction 1044 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1044; RMG #373 + Library reaction: CurranPentane + Flux pairs: CH3CO(104), CH2CO(107); O(26), OH(18); +- equation: O(26) + C3H6(177) => H_rad(19) + R1_44(40) + CH2CO(107) # Reaction 1045 + rate-constant: {A: 3.05e+06, b: 1.88, Ea: 0.183} + note: |- + Reaction index: Chemkin #1045; RMG #744 + Library reaction: CurranPentane + Flux pairs: C3H6(177), CH2CO(107); O(26), H_rad(19); O(26), R1_44(40); +- equation: O(26) + R1_44(40) <=> H_rad(19) + H2(23) + CO(108) # Reaction 1046 + rate-constant: {A: 2.384e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1046; RMG #3235 + Library reaction: FFCM1(-) + Flux pairs: R1_44(40), CO(108); O(26), H_rad(19); O(26), H2(23); +- equation: O(26) + CH2CO(107) <=> CO(108) + CH2O(86) # Reaction 1047 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #1047; RMG #3263 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(107), CH2O(86); O(26), CO(108); +- equation: O(26) + C2H5(127) <=> CH2O(86) + R1_44(40) # Reaction 1048 + rate-constant: {A: 4.42e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1048; RMG #3283 + Library reaction: FFCM1(-) + Flux pairs: C2H5(127), CH2O(86); O(26), R1_44(40); +- equation: O(26) + C2H5(127) <=> OH(18) + C2H4(103) # Reaction 1049 + rate-constant: {A: 2.94e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1049; RMG #3284 + Library reaction: FFCM1(-) + Flux pairs: C2H5(127), C2H4(103); O(26), OH(18); +- equation: O(26) + CH2O(86) <=> H_rad(19) + OH(18) + CO(108) # Reaction 1050 + rate-constant: {A: 2.5e+21, b: -1.903, Ea: 22.674} + note: |- + Reaction index: Chemkin #1050; RMG #3296 + Library reaction: NOx2018 + Flux pairs: CH2O(86), CO(108); O(26), H_rad(19); O(26), OH(18); +- equation: O(26) + C2H4(103) <=> H_rad(19) + CO(108) + R1_44(40) # Reaction 1051 + rate-constant: {A: 3.5e+27, b: -4.19, Ea: 22.819} + note: |- + Reaction index: Chemkin #1051; RMG #3337 + Library reaction: NOx2018 + Flux pairs: C2H4(103), CO(108); O(26), H_rad(19); O(26), R1_44(40); +- equation: hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73) # Reaction 1052 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.5, b: 1.19, Ea: 12.88} + - {P: 0.1 atm, A: 1.1e+08, b: 0.77, Ea: 13.6} + - {P: 0.316 atm, A: 1.2e+07, b: 1.09, Ea: 13.05} + - {P: 1.0 atm, A: 3.0e+07, b: 0.98, Ea: 13.31} + - {P: 3.16 atm, A: 2.0e+74, b: -16.33, Ea: 109.2} + - {P: 10.0 atm, A: 7.5e+14, b: -1.17, Ea: 18.35} + - {P: 31.6 atm, A: 8.6e+18, b: -2.27, Ea: 22.23} + - {P: 100.0 atm, A: 5.8e+18, b: -2.09, Ea: 24.35} + note: |- + Reaction index: Chemkin #1052; RMG #3345 + Library reaction: NOx2018 +- equation: hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73) # Reaction 1053 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.9e-04, b: 4.16, Ea: 7.736} + - {P: 0.1 atm, A: 6100.0, b: 3.81, Ea: 8.394} + - {P: 0.316 atm, A: 5.4e-04, b: 4.09, Ea: 8.044} + - {P: 1.0 atm, A: 2.5e-04, b: 4.19, Ea: 8.203} + - {P: 3.16 atm, A: 6.6e+04, b: 1.85, Ea: 12.36} + - {P: 10.0 atm, A: 0.29, b: 3.38, Ea: 10.59} + - {P: 31.6 atm, A: 2.0, b: 3.17, Ea: 11.74} + - {P: 100.0 atm, A: 0.11, b: 3.52, Ea: 11.98} + note: |- + Reaction index: Chemkin #1053; RMG #3345 + Library reaction: NOx2018 +- equation: O(26) + CH2CHO(73) <=> H_rad(19) + CO(108) + CH2O(86) # Reaction 1054 + rate-constant: {A: 3.0e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #1054; RMG #3427 + Library reaction: NOx2018 + Flux pairs: CH2CHO(73), CH2O(86); O(26), H_rad(19); O(26), CO(108); +- equation: O(26) + CH2CHO(73) <=> OH(18) + CH2CO(107) # Reaction 1055 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.0} + note: |- + Reaction index: Chemkin #1055; RMG #4281 + Library reaction: JetSurF2.0 + Flux pairs: CH2CHO(73), CH2CO(107); O(26), OH(18); +- equation: O(26) + NC3H7(175) <=> CH2O(86) + C2H5(127) # Reaction 1056 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1056; RMG #4316 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(175), C2H5(127); O(26), CH2O(86); +- equation: O(26) + PC4H9(264) <=> CH2O(86) + NC3H7(175) # Reaction 1057 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1057; RMG #4347 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(264), NC3H7(175); O(26), CH2O(86); +- equation: O(26) + c-C4H5(852) <=> hcch(101) + CH2CHO(73) # Reaction 1058 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1058; RMG #4457 + Library reaction: JetSurF2.0 + Flux pairs: c-C4H5(852), CH2CHO(73); O(26), hcch(101); +- equation: NC3H7O2(178) <=> O(26) + NC3H7O(261) # Reaction 1059 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.28, 0.4917, -0.1402, 0.01663] + - [19.22, 0.6765, -0.1288, -0.02002] + - [-0.2415, 0.3058, -2.699e-03, -0.03309] + - [-0.0954, 0.07412, 0.03624, -0.0153] + - [-0.01473, -0.01489, 0.02549, 1.768e-03] + - [9.917e-03, -0.02582, 7.025e-03, 6.753e-03] + note: |- + Reaction index: Chemkin #1059; RMG #9427 + PDep reaction: PDepNetwork #81 + Flux pairs: NC3H7O2(178), O(26); NC3H7O2(178), NC3H7O(261); +- equation: O(26) + PB8(20) <=> OH(18) + 2BF(1) # Reaction 1060 + rate-constant: {A: 2.75017e+24, b: -3.93, Ea: 0.548} + note: |- + Reaction index: Chemkin #1060; RMG #16953 + Template reaction: Disproportionation + Flux pairs: O(26), OH(18); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O +- equation: O(26) + PB9(21) <=> OH(18) + 2BF(1) # Reaction 1061 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.0} + note: |- + Reaction index: Chemkin #1061; RMG #16954 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); O(26), OH(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(26) + PB10(22) <=> OH(18) + 2BF(1) # Reaction 1062 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.0} + note: |- + Reaction index: Chemkin #1062; RMG #16955 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); O(26), OH(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(26) + C8H13O(1335) <=> OH(18) + 2BF(1) # Reaction 1063 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1063; RMG #16956 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); O(26), OH(18); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7O(261) <=> O(26) + NC3H7(175) # Reaction 1064 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.84, 1.847, -0.09545, -0.04294] + - [28.34, 0.1155, 0.06737, 0.0255] + - [0.04687, -0.01868, -9.043e-03, -1.525e-03] + - [0.06799, -0.01305, -8.341e-03, -3.845e-03] + - [0.01295, 9.304e-04, 2.543e-04, -2.24e-04] + - [-0.01908, 4.096e-03, 2.61e-03, 1.206e-03] + note: |- + Reaction index: Chemkin #1064; RMG #16995 + PDep reaction: PDepNetwork #179 + Flux pairs: NC3H7O(261), O(26); NC3H7O(261), NC3H7(175); +- equation: CHCHO(145) <=> O(26) + hcch(101) # Reaction 1065 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.07, 1.942, -0.03873, -0.02021] + - [24.68, 0.02225, 0.01465, 7.355e-03] + - [-0.01116, 5.409e-03, 3.675e-03, 1.967e-03] + - [-0.03208, 9.905e-04, 7.048e-04, 4.112e-04] + - [-0.04508, 1.351e-03, 8.985e-04, 4.615e-04] + - [-0.03841, 1.569e-03, 1.034e-03, 5.206e-04] + note: |- + Reaction index: Chemkin #1065; RMG #17260 + PDep reaction: PDepNetwork #190 + Flux pairs: CHCHO(145), O(26); CHCHO(145), hcch(101); +- equation: CH2CO(107) <=> O(26) + hcch(101) # Reaction 1066 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-43.07, 1.937, -0.04255, -0.0223] + - [39.97, 0.02331, 0.01545, 7.86e-03] + - [-0.2521, 4.847e-03, 3.305e-03, 1.781e-03] + - [-0.1205, 7.973e-04, 5.745e-04, 3.423e-04] + - [-0.0527, 1.358e-03, 8.999e-04, 4.584e-04] + - [-0.02102, 1.668e-03, 1.095e-03, 5.471e-04] + note: |- + Reaction index: Chemkin #1066; RMG #17555 + PDep reaction: PDepNetwork #201 + Flux pairs: CH2CO(107), O(26); CH2CO(107), hcch(101); +- equation: C2H2O(2693) <=> O(26) + hcch(101) # Reaction 1067 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.6, 1.944, -0.03772, -0.0197] + - [16.26, 0.02404, 0.01585, 7.977e-03] + - [-0.1817, 6.036e-03, 4.097e-03, 2.189e-03] + - [-0.06831, 1.083e-03, 7.69e-04, 4.468e-04] + - [-0.0252, 1.259e-03, 8.401e-04, 4.341e-04] + - [-9.271e-03, 1.425e-03, 9.417e-04, 4.769e-04] + note: |- + Reaction index: Chemkin #1067; RMG #38627 + PDep reaction: PDepNetwork #396 + Flux pairs: C2H2O(2693), O(26); C2H2O(2693), hcch(101); +- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_2(6) # Reaction 1068 + rate-constant: {A: 1109.346, b: 3.19, Ea: 14.117} + note: |- + Reaction index: Chemkin #1068; RMG #50049 + Template reaction: H_Abstraction + Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_1(4) # Reaction 1069 + rate-constant: {A: 1109.346, b: 3.19, Ea: 14.117} + note: |- + Reaction index: Chemkin #1069; RMG #50050 + Template reaction: H_Abstraction + Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_3(8) # Reaction 1070 + rate-constant: {A: 2.772402, b: 3.692, Ea: 3.42} + note: |- + Reaction index: Chemkin #1070; RMG #50051 + Template reaction: H_Abstraction + Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_3(8); + Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_0(2) # Reaction 1071 + rate-constant: {A: 970.0, b: 3.23, Ea: 4.66} + note: |- + Reaction index: Chemkin #1071; RMG #50052 + Template reaction: H_Abstraction + Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_0(2); + Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: OH(18) + C8H11O(10) <=> O(26) + 2BF(1) # Reaction 1072 + rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #1072; RMG #50053 + Template reaction: H_Abstraction + Flux pairs: OH(18), O(26); C8H11O(10), 2BF(1); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: OH(18) + C8H11O(12) <=> O(26) + 2BF(1) # Reaction 1073 + rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #1073; RMG #50054 + Template reaction: H_Abstraction + Flux pairs: OH(18), O(26); C8H11O(12), 2BF(1); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: OH(18) + C8H11O(14) <=> O(26) + 2BF(1) # Reaction 1074 + rate-constant: {A: 0.05827083, b: 4.049, Ea: 4.397} + note: |- + Reaction index: Chemkin #1074; RMG #50055 + Template reaction: H_Abstraction + Flux pairs: OH(18), O(26); C8H11O(14), 2BF(1); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_H;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: O(26) + 2BF(1) <=> O(26) + C8H12O(1300) # Reaction 1075 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.34, -8.521e-06, -5.945e-06, -3.356e-06] + - [26.62, 5.701e-06, 3.978e-06, 2.246e-06] + - [0.5469, -1.563e-07, -1.091e-07, -6.158e-08] + - [0.07058, 1.817e-08, 1.268e-08, 7.157e-09] + - [-6.953e-03, 1.759e-08, 1.227e-08, 6.929e-09] + - [-6.057e-03, 3.414e-09, 2.382e-09, 1.345e-09] + note: |- + Reaction index: Chemkin #1075; RMG #50201 + PDep reaction: PDepNetwork #520 + Flux pairs: 2BF(1), C8H12O(1300); O(26), O(26); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(7508) # Reaction 1076 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.688, 0.8947, -0.1507, 0.01013] + - [4.044, 0.9388, -5.588e-03, -0.04308] + - [0.1099, 0.1738, 0.0862, -0.0109] + - [-0.06836, -0.06238, 0.02933, 0.01329] + - [-0.0261, -0.04747, -8.992e-03, 8.176e-03] + - [-4.177e-03, -5.09e-03, -9.077e-03, -1.349e-04] + note: |- + Reaction index: Chemkin #1076; RMG #41692 + PDep reaction: PDepNetwork #229 + Flux pairs: R1_44(40), C6H8O(7508); C5H5O(1326), C6H8O(7508); +- equation: C6H8O(4572) <=> C6H8O(7508) # Reaction 1077 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.864, 2.163, -0.3267, 0.01504] + - [9.01, 1.558, 0.1308, -0.05984] + - [-0.9315, 0.2173, 0.07409, -0.01365] + - [-0.5303, -0.1466, -0.01205, 2.006e-03] + - [-0.172, -0.07285, -0.01077, 6.556e-03] + - [-0.02497, 0.01296, 6.922e-03, 5.043e-03] + note: |- + Reaction index: Chemkin #1077; RMG #46008 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(7508); +- equation: C6H8O(5069) <=> C6H8O(7508) # Reaction 1078 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.64, 1.997, -0.3504, 0.01462] + - [13.49, 1.465, 0.08877, -0.06141] + - [-0.5899, 0.3013, 0.08421, -0.01163] + - [-0.5082, -0.07085, 9.008e-03, 2.203e-03] + - [-0.2609, -0.05923, -8.039e-03, 3.991e-03] + - [-0.08007, 3.829e-03, 2.669e-03, 3.532e-03] + note: |- + Reaction index: Chemkin #1078; RMG #46039 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(7508); +- equation: C6H8O(4568) <=> C6H8O(7508) # Reaction 1079 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.36, 2.001, -0.35, 0.01462] + - [13.19, 1.467, 0.08964, -0.06141] + - [-0.5763, 0.2997, 0.08408, -0.01169] + - [-0.5275, -0.07248, 8.557e-03, 2.154e-03] + - [-0.2643, -0.05961, -8.126e-03, 4.025e-03] + - [-0.07423, 3.985e-03, 2.789e-03, 3.587e-03] + note: |- + Reaction index: Chemkin #1079; RMG #46070 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(7508); +- equation: C6H8O(3458) <=> C6H8O(7508) # Reaction 1080 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.33, 1.849, -0.3665, 0.0158] + - [22.48, 1.351, 0.05408, -0.06112] + - [-0.913, 0.3366, 0.08422, -9.035e-03] + - [-0.4814, -0.0193, 0.0239, 5.295e-03] + - [-0.1334, -0.04347, -3.835e-03, 3.892e-03] + - [-3.31e-03, 4.065e-04, -1.759e-03, 1.381e-03] + note: |- + Reaction index: Chemkin #1080; RMG #46101 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), C6H8O(7508); +- equation: C6H8O(5080) <=> C6H8O(7508) # Reaction 1081 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.23, 1.861, -0.4282, -0.01771] + - [13.76, 1.461, 0.09616, -0.05109] + - [-0.6624, 0.2515, 0.05595, -0.02187] + - [-0.5258, -0.08289, 7.45e-04, -2.387e-03] + - [-0.2615, -0.04411, -1.746e-04, 6.248e-03] + - [-0.08908, 0.02115, 0.0116, 6.303e-03] + note: |- + Reaction index: Chemkin #1081; RMG #46132 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(7508); +- equation: C6H8O(4569) <=> C6H8O(7508) # Reaction 1082 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.51, 1.161, -0.07125, 0.08864] + - [26.86, 1.928, -0.04426, -0.1237] + - [-1.592, -0.321, -0.2467, 6.918e-03] + - [-0.6707, -0.01434, 0.04614, 0.02846] + - [-0.09454, 0.1231, -0.01661, -0.08393] + - [0.01663, 0.0643, 0.01399, -3.978e-04] + note: |- + Reaction index: Chemkin #1082; RMG #46163 + PDep reaction: PDepNetwork #419 + Flux pairs: C6H8O(4569), C6H8O(7508); +- equation: C6H8O(3457) <=> C6H8O(7508) # Reaction 1083 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.32, 2.654, -0.1318, 0.01369] + - [19.01, 0.8177, -0.06669, -0.02709] + - [-0.4407, 0.2843, 0.04533, -0.0199] + - [-0.1979, 0.02635, 0.04316, 1.738e-03] + - [-0.06949, -0.02436, 0.01272, 7.27e-03] + - [-0.03514, -6.779e-03, -1.921e-03, 2.975e-03] + note: |- + Reaction index: Chemkin #1083; RMG #46192 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(7508); +- equation: O2(16) + C6H8O(3457) <=> O2(16) + C6H8O(7508) # Reaction 1084 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.33, -7.766e-06, -5.419e-06, -3.059e-06] + - [37.5, 5.169e-06, 3.607e-06, 2.036e-06] + - [0.1104, -1.363e-07, -9.51e-08, -5.368e-08] + - [-4.119e-04, 1.88e-08, 1.312e-08, 7.405e-09] + - [-5.238e-03, 1.579e-08, 1.102e-08, 6.219e-09] + - [-1.964e-03, 2.888e-09, 2.015e-09, 1.138e-09] + note: |- + Reaction index: Chemkin #1084; RMG #46590 + PDep reaction: PDepNetwork #499 + Flux pairs: C6H8O(3457), C6H8O(7508); O2(16), O2(16); +- equation: C6H8O(4572) <=> R1_44(40) + C5H5O(1347) # Reaction 1085 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.93, 1.881, -0.06746, -0.02507] + - [17.8, -0.02408, -0.01843, -0.01072] + - [-1.365, 0.0686, 0.03533, 0.01029] + - [-0.6745, 3.004e-03, 3.683e-03, 2.797e-03] + - [-0.2512, -0.0224, -9.629e-03, -8.435e-04] + - [-0.07928, 8.262e-03, 5.392e-03, 2.597e-03] + note: |- + Reaction index: Chemkin #1085; RMG #50281 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), R1_44(40); C6H8O(4572), C5H5O(1347); +- equation: C6H8O(5069) <=> R1_44(40) + C5H5O(1347) # Reaction 1086 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.4, 1.862, -0.07741, -0.02833] + - [22.43, -0.04022, -0.02789, -0.01434] + - [-1.005, 0.0713, 0.03591, 9.815e-03] + - [-0.5931, 3.209e-03, 3.493e-03, 2.423e-03] + - [-0.2715, -0.02686, -0.01162, -1.192e-03] + - [-0.1011, 7.666e-03, 5.25e-03, 2.657e-03] + note: |- + Reaction index: Chemkin #1086; RMG #50315 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), R1_44(40); C6H8O(5069), C5H5O(1347); +- equation: C6H8O(4568) <=> R1_44(40) + C5H5O(1347) # Reaction 1087 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.1, 1.862, -0.0772, -0.02826] + - [22.12, -0.03988, -0.02769, -0.01426] + - [-0.9923, 0.07123, 0.03589, 9.823e-03] + - [-0.6139, 3.202e-03, 3.496e-03, 2.431e-03] + - [-0.2767, -0.02676, -0.01158, -1.184e-03] + - [-0.09616, 7.677e-03, 5.252e-03, 2.655e-03] + note: |- + Reaction index: Chemkin #1087; RMG #50349 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), R1_44(40); C6H8O(4568), C5H5O(1347); +- equation: C6H8O(3458) <=> R1_44(40) + C5H5O(1347) # Reaction 1088 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.8, 1.842, -0.08793, -0.03164] + - [31.47, -0.05925, -0.0387, -0.01817] + - [-1.322, 0.07221, 0.03557, 9.091e-03] + - [-0.5014, 3.079e-03, 3.07e-03, 1.938e-03] + - [-0.06561, -0.03096, -0.01341, -1.486e-03] + - [0.02176, 7.566e-03, 5.383e-03, 2.798e-03] + note: |- + Reaction index: Chemkin #1088; RMG #50383 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), R1_44(40); C6H8O(3458), C5H5O(1347); +- equation: C6H8O(5080) <=> R1_44(40) + C5H5O(1347) # Reaction 1089 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.0, 1.823, -0.1028, -0.04096] + - [22.62, -0.0593, -0.03888, -0.01838] + - [-1.11, 0.05459, 0.02564, 5.35e-03] + - [-0.6265, -4.162e-03, -9.456e-04, 5.908e-04] + - [-0.2773, -0.02766, -0.01192, -1.148e-03] + - [-0.1081, 9.308e-03, 6.245e-03, 3.074e-03] + note: |- + Reaction index: Chemkin #1089; RMG #50417 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), R1_44(40); C6H8O(5080), C5H5O(1347); +- equation: C6H8O(4569) <=> R1_44(40) + C5H5O(1347) # Reaction 1090 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.61, 1.84, -0.08753, -0.03013] + - [34.21, -0.06232, -0.0383, -0.01608] + - [-2.119, 0.05959, 0.02907, 7.416e-03] + - [-0.8192, -0.0306, -0.01642, -5.506e-03] + - [-0.08367, -0.07532, -0.03944, -0.01185] + - [0.1198, -0.02171, -0.01232, -4.746e-03] + note: |- + Reaction index: Chemkin #1090; RMG #50451 + PDep reaction: PDepNetwork #419 + Flux pairs: C6H8O(4569), R1_44(40); C6H8O(4569), C5H5O(1347); +- equation: C6H8O(3457) <=> R1_44(40) + C5H5O(1347) # Reaction 1091 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.34, 1.927, -0.03979, -0.01354] + - [29.97, -0.02185, -0.01801, -0.01119] + - [-0.2745, 0.02279, 0.01235, 4.227e-03] + - [-0.1971, 0.03197, 0.02044, 8.953e-03] + - [-0.06816, 0.01325, 6.406e-03, 1.538e-03] + - [-0.04246, -7.564e-03, -3.81e-03, -8.1e-04] + note: |- + Reaction index: Chemkin #1091; RMG #50485 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), R1_44(40); C6H8O(3457), C5H5O(1347); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(5930) # Reaction 1092 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.793, -1.687, -0.2392, -0.02937] + - [0.9228, 0.6891, -0.1151, 4.794e-03] + - [-0.164, 0.2647, -0.04413, -0.0146] + - [-0.2842, 0.09303, 2.721e-03, 7.375e-04] + - [-0.164, 0.02656, 7.104e-03, 4.73e-03] + - [-0.0666, 3.484e-03, 4.644e-03, 1.226e-03] + note: |- + Reaction index: Chemkin #1092; RMG #50563 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(5930); C5H5O(1326), C6H8O(5930); +- equation: H_rad(19) + C6H7O(1325) <=> H2(23) + C6H6O(1445) # Reaction 1093 + rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #1093; RMG #51145 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H6O(1445); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + C6H7O(1777) <=> H2(23) + C6H6O(1445) # Reaction 1094 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1094; RMG #51146 + Template reaction: Disproportionation + Flux pairs: C6H7O(1777), C6H6O(1445); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + C6H7O(1786) <=> H2(23) + C6H6O(1445) # Reaction 1095 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 4.566} + note: |- + Reaction index: Chemkin #1095; RMG #51147 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H6O(1445); H_rad(19), H2(23); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: R1_44(40) + C6H7O(1325) <=> P1_44(41) + C6H6O(1445) # Reaction 1096 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1096; RMG #51151 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H6O(1445); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + C6H7O(1777) <=> P1_44(41) + C6H6O(1445) # Reaction 1097 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1097; RMG #51152 + Template reaction: Disproportionation + Flux pairs: C6H7O(1777), C6H6O(1445); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + C6H7O(1786) <=> P1_44(41) + C6H6O(1445) # Reaction 1098 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1098; RMG #51153 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H6O(1445); R1_44(40), P1_44(41); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: OH(18) + 2BF(1) <=> C8H13O2(2655) # Reaction 1099 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.61, 0.4405, -0.06992, 5.712e-04] + - [-0.557, 0.7174, -0.08886, -8.28e-03] + - [-0.4426, 0.4048, -0.01098, -0.01484] + - [-0.2476, 0.1693, 0.02216, -8.751e-03] + - [-0.1225, 0.05683, 0.01951, -1.225e-03] + - [-0.05515, 0.01187, 0.01155, 1.044e-03] + note: |- + Reaction index: Chemkin #1099; RMG #18476 + PDep reaction: PDepNetwork #180 + Flux pairs: OH(18), C8H13O2(2655); 2BF(1), C8H13O2(2655); +- equation: C8H13O2(2841) <=> O(26) + C8H13O(1572) # Reaction 1100 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.37, 1.825, -0.1085, -0.04834] + - [42.34, 0.04248, 0.02746, 0.01309] + - [-1.611e-03, 0.04206, 0.0254, 0.01066] + - [-0.0896, 0.03078, 0.01753, 6.433e-03] + - [-0.1672, 0.0344, 0.01936, 6.785e-03] + - [-0.08444, 7.624e-03, 4.552e-03, 1.9e-03] + note: |- + Reaction index: Chemkin #1100; RMG #54834 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), O(26); C8H13O2(2841), C8H13O(1572); +- equation: C8H13O2(2841) <=> CHCHO(145) + C6H11O(2185) # Reaction 1101 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.79, 0.6382, -0.2584, 0.01045] + - [22.88, 0.6797, -0.01892, -0.0359] + - [-0.04986, 0.2376, 0.07423, -0.02047] + - [-0.1133, 0.1199, 0.03451, -3.571e-03] + - [-0.1256, 0.07188, 0.01226, -2.325e-03] + - [-0.07389, 0.02246, 0.01209, 2.107e-04] + note: |- + Reaction index: Chemkin #1101; RMG #54835 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), CHCHO(145); C8H13O2(2841), C6H11O(2185); +- equation: OH(18) + 2BF(1) <=> C8H13O2(2692) # Reaction 1102 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.93, -5.827e-04, -4.064e-04, -2.293e-04] + - [29.02, -4.451e-04, -3.104e-04, -1.75e-04] + - [0.6496, -1.36e-04, -9.482e-05, -5.342e-05] + - [0.06594, -1.102e-05, -7.668e-06, -4.305e-06] + - [-0.01523, 2.661e-05, 1.855e-05, 1.046e-05] + - [-0.01318, 2.767e-05, 1.929e-05, 1.087e-05] + note: |- + Reaction index: Chemkin #1102; RMG #17068 + PDep reaction: PDepNetwork #185 + Flux pairs: OH(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); +- equation: OH(18) + 2BF(1) <=> C8H13O2(2692) # Reaction 1103 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.765, 0.7355, -0.1656, -0.01627] + - [2.0, 0.8922, -0.01705, -0.01796] + - [-0.1045, 0.2144, 0.05045, -0.01354] + - [-0.2294, 0.04633, 0.04363, 6.907e-03] + - [-0.1226, 0.02404, 0.01831, 6.635e-03] + - [-0.02856, 3.238e-03, 6.637e-03, 2.677e-03] + note: |- + Reaction index: Chemkin #1103; RMG #18482 + PDep reaction: PDepNetwork #180 + Flux pairs: OH(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); +- equation: C8H13O2(2658) <=> C8H13O2(2692) # Reaction 1104 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.935, 0.6705, -0.1991, -0.01372] + - [12.0, 1.154, -0.1536, 1.397e-03] + - [-0.4539, 0.5789, -0.04491, -0.02232] + - [-0.4056, 0.2885, 0.01362, -6.073e-03] + - [-0.2215, 0.1472, 0.01221, -7.424e-04] + - [-0.08902, 0.06505, 7.192e-03, -2.713e-03] + note: |- + Reaction index: Chemkin #1104; RMG #18957 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), C8H13O2(2692); +- equation: OH(18) + 2BF(1) <=> C8H13O2(2692) # Reaction 1105 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.662, -2.729, -0.2231, 3.722e-03] + - [3.748, 1.47, -0.1306, -0.03178] + - [-0.08347, 0.4912, 0.02517, -0.01881] + - [-0.09931, 0.1715, 0.03108, -0.01071] + - [0.03418, 0.09828, 0.02371, -7.703e-03] + - [-7.575e-03, 0.04143, 0.02067, -2.464e-03] + note: |- + Reaction index: Chemkin #1105; RMG #19041 + PDep reaction: PDepNetwork #183 + Flux pairs: OH(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); +- equation: C8H13O2(2692) <=> C8H13O2(2841) # Reaction 1106 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.371, 1.707, -0.2389, -0.03424] + - [6.55, 0.6751, 0.05735, 7.543e-03] + - [-0.2124, 0.2355, -0.04212, 0.02004] + - [-0.2357, 0.209, -0.02856, 1.76e-04] + - [-0.1797, 0.1362, -9.314e-03, -2.031e-03] + - [-0.08088, 0.06097, -5.584e-03, -4.232e-03] + note: |- + Reaction index: Chemkin #1106; RMG #55623 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), C8H13O2(2841); +- equation: 2BF_radical_2(6) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1107 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.543} + note: |- + Reaction index: Chemkin #1107; RMG #19455 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H12O2(3210); C8H13O2(2692), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_1(4) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1108 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.655} + note: |- + Reaction index: Chemkin #1108; RMG #19461 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_3(8) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1109 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.555} + note: |- + Reaction index: Chemkin #1109; RMG #19467 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_0(2) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1110 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1110; RMG #19473 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C8H11O(10) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1111 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1111; RMG #19479 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(10), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O(12) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1112 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1112; RMG #19485 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(12), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O(14) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1113 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1113; RMG #19491 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(14), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: hydroperoxyl(17) + C8H13O2(2692) <=> H2O2(28) + C8H12O2(3210) # Reaction 1114 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.78} + note: |- + Reaction index: Chemkin #1114; RMG #42648 + Template reaction: Disproportionation + Flux pairs: hydroperoxyl(17), H2O2(28); C8H13O2(2692), C8H12O2(3210); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +- equation: O2(16) + C8H13O2(2692) <=> hydroperoxyl(17) + C8H12O2(3210) # Reaction 1115 + rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #1115; RMG #48008 + Template reaction: Disproportionation + Flux pairs: O2(16), hydroperoxyl(17); C8H13O2(2692), C8H12O2(3210); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 + Multiplied by reaction path degeneracy 2.0 +- equation: C8H13O2(2655) <=> C8H13O2(2692) # Reaction 1116 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.965, 2.392, -0.1497, -0.02168] + - [10.37, 0.7282, -0.06446, -2.485e-03] + - [-0.7478, 0.3511, 1.737e-03, -0.01834] + - [-0.5039, 0.1792, 0.03682, -1.642e-03] + - [-0.2989, 0.08302, 0.0247, 3.192e-03] + - [-0.102, 0.02195, 0.0108, 4.815e-04] + note: |- + Reaction index: Chemkin #1116; RMG #54379 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), C8H13O2(2692); +- equation: C8H13O2(2655) <=> C8H13O2(2658) # Reaction 1117 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.15, -0.1322, -0.3333, -8.246e-03] + - [13.11, 1.905, -0.1028, -0.02753] + - [-0.5875, 0.6004, 5.24e-03, -0.01253] + - [-0.3956, 0.2623, 0.01191, -2.104e-03] + - [-0.2165, 0.1637, 0.0104, -2.481e-03] + - [-0.1195, 0.0732, 0.01115, -2.446e-03] + note: |- + Reaction index: Chemkin #1117; RMG #55434 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), C8H13O2(2658); +- equation: C8H13O2(2658) <=> OH(18) + C8H12O(1300) # Reaction 1118 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.87, 1.327, -0.2776, -0.03905] + - [36.08, 0.3858, 0.09731, -0.03232] + - [-0.03687, 0.04305, 0.04401, 0.01793] + - [-0.1783, 0.06751, 0.02862, 6.199e-03] + - [-0.1791, 0.06528, 0.02554, 2.427e-03] + - [-0.08128, 0.01691, 0.01136, 4.647e-03] + note: |- + Reaction index: Chemkin #1118; RMG #55264 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), OH(18); C8H13O2(2658), C8H12O(1300); +- equation: C8H13O2(2655) <=> C8H13O2(2841) # Reaction 1119 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.357, 0.7697, -0.2046, -0.01214] + - [11.73, 1.205, -0.1278, -2.278e-03] + - [-0.484, 0.5492, -0.02572, -0.01796] + - [-0.3475, 0.2637, 0.01354, -1.327e-03] + - [-0.2334, 0.1401, 7.795e-03, 5.62e-04] + - [-0.1182, 0.06309, 4.901e-03, -2.949e-03] + note: |- + Reaction index: Chemkin #1119; RMG #55433 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), C8H13O2(2841); +- equation: C8H13O2(2841) <=> OH(18) + C8H12O(1300) # Reaction 1120 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.92, 1.539, -0.2294, -0.05927] + - [36.23, 0.194, 0.08134, 6.601e-03] + - [-9.424e-03, 0.02947, 0.02119, 0.01004] + - [-0.1647, 0.0771, 0.03187, 3.55e-03] + - [-0.179, 0.06416, 0.02825, 4.362e-03] + - [-0.07679, 0.01724, 9.568e-03, 3.444e-03] + note: |- + Reaction index: Chemkin #1120; RMG #55350 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), OH(18); C8H13O2(2841), C8H12O(1300); +- equation: C8H13O2(2655) <=> OH(18) + C8H12O(1300) # Reaction 1121 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.84, 1.99, -6.807e-03, -3.782e-03] + - [36.11, -0.01075, -7.414e-03, -4.091e-03] + - [0.1155, -4.406e-03, -3.035e-03, -1.67e-03] + - [-0.1297, 1.973e-03, 1.367e-03, 7.605e-04] + - [-0.1771, 3.962e-03, 2.728e-03, 1.5e-03] + - [-0.07245, 2.785e-03, 1.908e-03, 1.038e-03] + note: |- + Reaction index: Chemkin #1121; RMG #55435 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), OH(18); C8H13O2(2655), C8H12O(1300); +- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(3210) # Reaction 1122 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.937, 1.402, -0.2111, -0.0301] + - [16.44, 0.4713, 0.1236, -9.144e-03] + - [0.1268, 0.05408, 0.03, 8.323e-03] + - [-0.09825, 0.01271, 0.01593, 8.502e-03] + - [-0.1271, 0.02351, 0.01148, 4.173e-03] + - [-0.05691, 2.966e-03, 3.739e-03, 2.14e-03] + note: |- + Reaction index: Chemkin #1122; RMG #55436 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3210); +- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(3189) # Reaction 1123 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.04, 0.8009, -0.2481, 0.01753] + - [26.69, 0.6763, -0.02894, -0.06521] + - [0.1741, 0.1766, 0.08463, -0.02035] + - [-0.09682, 0.0999, 0.0467, 6.848e-03] + - [-0.1415, 0.07667, 0.02197, 4.707e-03] + - [-0.07523, 0.02164, 0.01447, 3.576e-03] + note: |- + Reaction index: Chemkin #1123; RMG #55437 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3189); +- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(2847) # Reaction 1124 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.4, -1.115, -0.3872, -0.02181] + - [15.99, 1.918, 4.493e-03, -0.02768] + - [-0.04224, 0.3964, 0.02708, -0.0128] + - [-0.1435, 0.1722, 0.03127, -0.01075] + - [-0.07663, 0.1187, 0.03289, -5.19e-03] + - [-0.0629, 0.03953, 0.02303, -4.778e-04] + note: |- + Reaction index: Chemkin #1124; RMG #55438 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2847); +- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(2871) # Reaction 1125 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.65, -1.095, -0.388, -0.02196] + - [16.12, 1.911, 7.698e-03, -0.02759] + - [0.0133, 0.3947, 0.02729, -0.01279] + - [-0.1569, 0.1714, 0.0318, -0.01085] + - [-0.09567, 0.118, 0.03329, -5.128e-03] + - [-0.07156, 0.03887, 0.02313, -3.421e-04] + note: |- + Reaction index: Chemkin #1125; RMG #55439 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2871); +- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(3210) # Reaction 1126 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.079, 1.958, -0.02656, -0.01485] + - [15.9, 6.286e-03, 4.782e-03, 2.824e-03] + - [-0.0174, -2.135e-03, -3.022e-03, -7.668e-04] + - [-0.1582, 0.01389, 8.236e-03, 4.333e-03] + - [-0.1189, 9.894e-03, 6.565e-03, 3.094e-03] + - [-0.0197, 1.794e-03, 1.304e-03, 4.736e-04] + note: |- + Reaction index: Chemkin #1126; RMG #55586 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3210); +- equation: C8H13O2(2692) <=> OH(18) + C8H12O(1300) # Reaction 1127 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.31, 1.994, -4.391e-03, -2.45e-03] + - [35.86, -5.454e-03, -3.77e-03, -2.089e-03] + - [-1.39e-03, -2.179e-03, -1.507e-03, -8.366e-04] + - [-0.1918, 1.669e-03, 1.154e-03, 6.398e-04] + - [-0.1567, 2.502e-03, 1.726e-03, 9.527e-04] + - [-0.0329, 1.428e-03, 9.812e-04, 5.375e-04] + note: |- + Reaction index: Chemkin #1127; RMG #55587 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), OH(18); C8H13O2(2692), C8H12O(1300); +- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(3189) # Reaction 1128 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.53, 0.8163, -0.2391, 0.02209] + - [26.46, 0.6868, -0.02238, -0.06239] + - [0.05866, 0.1744, 0.08392, -0.02076] + - [-0.1637, 0.09463, 0.04383, 5.625e-03] + - [-0.1259, 0.07238, 0.01941, 3.573e-03] + - [-0.03862, 0.02016, 0.01353, 3.183e-03] + note: |- + Reaction index: Chemkin #1128; RMG #55681 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3189); +- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(2847) # Reaction 1129 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.56, -0.6908, -0.2643, -7.404e-03] + - [15.36, 1.455, -0.09791, -0.02794] + - [-0.07155, 0.4579, 0.0213, -0.02073] + - [-0.2045, 0.1793, 0.03561, -8.548e-03] + - [-0.07027, 0.1025, 0.02807, -5.772e-03] + - [-0.02558, 0.03821, 0.0212, -1.642e-03] + note: |- + Reaction index: Chemkin #1129; RMG #55682 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2847); +- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(2871) # Reaction 1130 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.81, -0.6765, -0.2659, -7.27e-03] + - [15.5, 1.455, -0.09477, -0.02843] + - [-0.01823, 0.4559, 0.02218, -0.02049] + - [-0.2179, 0.1783, 0.03601, -8.676e-03] + - [-0.08919, 0.1019, 0.0285, -5.748e-03] + - [-0.03424, 0.03763, 0.02137, -1.482e-03] + note: |- + Reaction index: Chemkin #1130; RMG #55684 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2871); +- equation: OH(18) + 2BF(1) <=> C8H13O2(10272) # Reaction 1131 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.151, 0.8291, -0.1668, -0.01704] + - [1.835, 0.9187, 3.834e-03, -0.01892] + - [-0.2089, 0.163, 0.05885, -9.097e-03] + - [-0.08773, 0.01169, 0.03939, 9.554e-03] + - [5.242e-03, 0.01397, 0.01366, 7.062e-03] + - [-6.491e-03, 1.964e-03, 4.163e-03, 2.734e-03] + note: |- + Reaction index: Chemkin #1131; RMG #55241 + PDep reaction: PDepNetwork #180 + Flux pairs: OH(18), C8H13O2(10272); 2BF(1), C8H13O2(10272); +- equation: C8H13O2(10272) <=> C8H13O2(2658) # Reaction 1132 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.8, -0.3489, -0.2893, 3.824e-03] + - [11.33, 2.021, -0.2028, -0.03308] + - [-0.5792, 0.7956, -3.658e-03, -0.02375] + - [-0.3412, 0.3211, 0.02908, -0.01525] + - [-0.07472, 0.1641, 0.02896, -8.356e-03] + - [-0.05982, 0.06686, 0.02377, -1.285e-03] + note: |- + Reaction index: Chemkin #1132; RMG #56014 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), C8H13O2(2658); +- equation: C8H13O2(10272) <=> C8H13O2(2841) # Reaction 1133 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.052, 0.6447, -0.1452, 5.019e-03] + - [9.68, 1.118, -0.2148, -2.576e-03] + - [-0.2382, 0.7266, -0.0827, -0.02626] + - [-0.2679, 0.3739, 9.406e-03, -0.0272] + - [-0.1016, 0.162, 0.03352, -0.01289] + - [-0.06059, 0.05989, 0.02602, -1.274e-03] + note: |- + Reaction index: Chemkin #1133; RMG #56013 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), C8H13O2(2841); +- equation: C8H13O2(10272) <=> C8H13O2(2655) # Reaction 1134 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.148, 1.277, -0.2064, 5.655e-04] + - [9.861, 1.459, -0.1001, -0.02984] + - [-0.567, 0.5233, 0.01825, -0.01394] + - [-0.3247, 0.2028, 0.0217, -7.629e-03] + - [-0.1198, 0.1048, 0.02096, -6.564e-03] + - [-0.06275, 0.03691, 0.0206, -2.553e-03] + note: |- + Reaction index: Chemkin #1134; RMG #56015 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), C8H13O2(2655); +- equation: C8H13O2(10272) <=> C8H13O2(2692) # Reaction 1135 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.679, 2.306, -0.06895, -6.426e-04] + - [7.901, 0.5561, -0.1073, -2.812e-03] + - [-0.2798, 0.3978, -0.05573, -0.0128] + - [-0.212, 0.2316, -6.772e-03, -0.01567] + - [-0.1299, 0.1075, 0.01752, -0.01142] + - [-0.06772, 0.03648, 0.02113, -4.623e-03] + note: |- + Reaction index: Chemkin #1135; RMG #55998 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), C8H13O2(2692); +- equation: OH(18) + 2BF(1) <=> CO(108) + C7H13O(10279) # Reaction 1136 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.11, -1.158, -0.1669, -0.01707] + - [2.192, 0.9201, 6.591e-03, -0.01907] + - [-0.1387, 0.1555, 0.05965, -8.448e-03] + - [-0.06933, 7.685e-03, 0.03857, 9.855e-03] + - [0.01042, 0.01326, 0.01303, 7.062e-03] + - [-5.237e-03, 2.131e-03, 3.891e-03, 2.705e-03] + note: |- + Reaction index: Chemkin #1136; RMG #55249 + PDep reaction: PDepNetwork #180 + Flux pairs: 2BF(1), C7H13O(10279); OH(18), CO(108); +- equation: C8H13O2(2658) <=> CO(108) + C7H13O(10279) # Reaction 1137 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.692, -1.19, -0.2119, -0.01332] + - [12.17, 1.298, -0.1535, -4.318e-03] + - [-0.5216, 0.588, -0.02967, -0.02501] + - [-0.2744, 0.2617, 0.02246, -6.428e-03] + - [-0.1008, 0.1298, 0.01626, -1.826e-03] + - [-0.06754, 0.0555, 0.01118, -3.517e-03] + note: |- + Reaction index: Chemkin #1137; RMG #55297 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), CO(108); C8H13O2(2658), C7H13O(10279); +- equation: C8H13O2(2841) <=> CO(108) + C7H13O(10279) # Reaction 1138 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5994, -0.1619, -0.2137, -0.03778] + - [7.809, 0.6674, 0.04709, 0.02186] + - [-0.07493, 0.2189, -0.06729, 0.01407] + - [-0.09114, 0.2096, -0.02849, -4.042e-03] + - [-0.08087, 0.1343, -1.734e-03, -3.607e-03] + - [-0.06474, 0.05614, 5.102e-04, -5.449e-03] + note: |- + Reaction index: Chemkin #1138; RMG #55382 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), CO(108); C8H13O2(2841), C7H13O(10279); +- equation: C8H13O2(2655) <=> CO(108) + C7H13O(10279) # Reaction 1139 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1611, 0.4975, -0.1518, -0.02095] + - [10.5, 0.8283, -0.05113, -6.008e-03] + - [-0.7572, 0.3378, 0.01936, -0.01923] + - [-0.3288, 0.1341, 0.0447, 3.248e-04] + - [-0.1567, 0.05053, 0.02564, 4.965e-03] + - [-0.07009, 5.79e-03, 0.0103, 1.758e-03] + note: |- + Reaction index: Chemkin #1139; RMG #55479 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), CO(108); C8H13O2(2655), C7H13O(10279); +- equation: C8H13O2(2692) <=> CO(108) + C7H13O(10279) # Reaction 1140 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.386, 1.0, -0.1465, -7.263e-03] + - [2.903, 0.9059, 0.02012, -0.03066] + - [-0.4394, 0.09887, 0.07654, 5.757e-03] + - [-0.135, -0.01909, 0.02608, 0.01176] + - [-0.0687, -2.492e-03, 7.087e-03, 4.992e-03] + - [-0.02343, -9.518e-03, -1.908e-04, 2.739e-03] + note: |- + Reaction index: Chemkin #1140; RMG #55634 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), CO(108); C8H13O2(2692), C7H13O(10279); +- equation: C8H13O2(10272) <=> CO(108) + C7H13O(10279) # Reaction 1141 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.06, 1.992, -5.684e-03, -3.139e-03] + - [-0.3243, 0.01068, 7.345e-03, 4.032e-03] + - [-0.05612, -3.689e-03, -2.511e-03, -1.351e-03] + - [-0.01356, 6.727e-04, 4.437e-04, 2.231e-04] + - [-4.98e-03, -3.344e-05, -1.581e-05, -1.084e-06] + - [-1.763e-03, 5.815e-07, -8.846e-07, -1.788e-06] + note: |- + Reaction index: Chemkin #1141; RMG #55996 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), CO(108); C8H13O2(10272), C7H13O(10279); +- equation: C8H13O2(10272) <=> OH(18) + C8H12O(1300) # Reaction 1142 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.49, 1.597, -0.2049, -0.05644] + - [32.36, 0.2928, 0.1241, 0.01282] + - [-0.177, 7.738e-03, 0.01976, 0.0173] + - [-0.05303, 0.03144, 0.01601, 5.273e-03] + - [-7.22e-03, 0.03928, 0.019, 4.152e-03] + - [-9.218e-03, 9.217e-03, 6.438e-03, 3.169e-03] + note: |- + Reaction index: Chemkin #1142; RMG #56016 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), OH(18); C8H13O2(10272), C8H12O(1300); +- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(3210) # Reaction 1143 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.968, 0.5957, -0.1187, 2.749e-03] + - [14.62, 0.8769, -0.1077, -0.01901] + - [0.02898, 0.3477, 0.04796, -0.03227] + - [-0.04427, 0.07057, 0.07216, -7.791e-03] + - [0.03421, 0.01462, 0.03032, 0.01001] + - [4.281e-03, 6.242e-03, 6.761e-03, 8.593e-03] + note: |- + Reaction index: Chemkin #1143; RMG #56017 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3210); +- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(3189) # Reaction 1144 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.46, 7.018e-03, -0.4674, 0.02498] + - [23.51, 1.416, 0.08516, -0.1197] + - [-0.06918, 0.233, 0.1726, 3.665e-03] + - [-0.03855, 0.08671, 0.0588, 0.0237] + - [0.01792, 0.09187, 0.02128, 3.707e-03] + - [-0.01916, 0.02259, 0.01618, 3.278e-03] + note: |- + Reaction index: Chemkin #1144; RMG #56018 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3189); +- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(2847) # Reaction 1145 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.57, -1.574, -0.3614, -7.536e-03] + - [14.29, 2.189, -0.115, -0.03713] + - [-0.2142, 0.6424, 0.05291, -0.03351] + - [-0.1381, 0.1975, 0.08391, -0.0219] + - [0.06925, 0.09187, 0.05504, 1.504e-03] + - [-2.258e-03, 0.0288, 0.02356, 7.714e-03] + note: |- + Reaction index: Chemkin #1145; RMG #56019 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2847); +- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(2871) # Reaction 1146 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.8, -1.56, -0.362, -7.749e-03] + - [14.42, 2.189, -0.1128, -0.03698] + - [-0.1611, 0.641, 0.05412, -0.03376] + - [-0.1515, 0.1953, 0.08509, -0.02177] + - [0.05039, 0.0906, 0.05517, 1.914e-03] + - [-0.01103, 0.02823, 0.02331, 7.885e-03] + note: |- + Reaction index: Chemkin #1146; RMG #56021 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2871); +- equation: C8H12O2(3210) <=> CO(108) + C7H12O(3335) # Reaction 1147 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.27, 0.1526, -0.02775, 5.847e-04] + - [23.33, 0.2876, -0.05039, 4.722e-04] + - [-0.1946, 0.2403, -0.03709, -1.171e-03] + - [-0.1845, 0.177, -0.02059, -2.739e-03] + - [-0.1315, 0.1136, -6.224e-03, -3.34e-03] + - [-0.08341, 0.06226, 2.74e-03, -2.743e-03] + note: |- + Reaction index: Chemkin #1147; RMG #19577 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), CO(108); C8H12O2(3210), C7H12O(3335); +- equation: C8H12O2(2847) <=> CO(108) + C7H12O(3335) # Reaction 1148 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.21, -1.199, -0.2626, -0.01561] + - [26.16, 1.075, 0.0334, -0.01843] + - [-0.6102, 0.3043, 0.05854, -0.01058] + - [-0.6499, 0.1207, 0.02023, 0.0185] + - [-0.3447, 0.05828, -5.305e-03, 0.01084] + - [-0.1021, 0.014, -5.56e-03, 1.467e-04] + note: |- + Reaction index: Chemkin #1148; RMG #20917 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), CO(108); C8H12O2(2847), C7H12O(3335); +- equation: C8H12O2(2871) <=> CO(108) + C7H12O(3335) # Reaction 1149 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.98, -0.8849, -0.1686, 0.02583] + - [25.86, 1.156, -0.06352, -0.05505] + - [-0.2239, 0.4754, 0.04901, -0.01334] + - [-0.4555, 0.1839, 9.847e-04, 0.01761] + - [-0.2455, 0.06611, -0.0195, 8.19e-03] + - [-0.05827, 0.01083, -4.321e-03, -3.985e-04] + note: |- + Reaction index: Chemkin #1149; RMG #21025 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), CO(108); C8H12O2(2871), C7H12O(3335); +- equation: C8H12O2(3189) <=> CO(108) + C7H12O(3335) # Reaction 1150 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.1, 0.2173, -0.0497, -5.072e-03] + - [12.99, 0.4756, -0.04608, 5.495e-03] + - [-0.01973, 0.3405, -0.04587, -4.509e-03] + - [-0.3191, 0.2333, -0.01473, -5.468e-03] + - [-0.1879, 0.1265, 5.258e-03, -4.35e-03] + - [-0.04989, 0.05052, 0.01229, -2.572e-03] + note: |- + Reaction index: Chemkin #1150; RMG #22653 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), CO(108); C8H12O2(3189), C7H12O(3335); +- equation: C8H12O2(3601) <=> CO(108) + C7H12O(3335) # Reaction 1151 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.92, 0.1722, -0.04699, -5.216e-03] + - [17.63, 0.4032, -0.03868, 6.469e-03] + - [0.1199, 0.2903, -0.0443, -2.986e-03] + - [-0.37, 0.2099, -0.01896, -4.546e-03] + - [-0.276, 0.125, -8.291e-04, -3.953e-03] + - [-0.08362, 0.0593, 7.474e-03, -2.839e-03] + note: |- + Reaction index: Chemkin #1151; RMG #22933 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), CO(108); C8H12O2(3601), C7H12O(3335); +- equation: C8H12O2(3525) <=> CO(108) + C7H12O(3335) # Reaction 1152 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.54, -1.741, -0.3826, 0.02619] + - [26.41, 1.771, 0.04894, -0.09965] + - [-0.2533, 0.4093, 0.1152, 0.01204] + - [-0.2996, 0.04367, -0.0105, 0.03508] + - [-0.154, 0.02215, -0.03586, 6.235e-03] + - [-0.0922, 0.0195, -2.992e-03, -3.307e-03] + note: |- + Reaction index: Chemkin #1152; RMG #24397 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), CO(108); C8H12O2(3525), C7H12O(3335); +- equation: C8H12O2(4192) <=> CO(108) + C7H12O(3335) # Reaction 1153 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.9, -2.101, -0.485, 0.01953] + - [26.21, 1.57, 0.03455, -0.07181] + - [-0.3435, 0.2501, 0.07403, -1.02e-03] + - [-0.4736, -0.01712, 0.01361, 0.02686] + - [-0.2426, 0.03564, -0.0168, 6.89e-03] + - [-0.09388, 0.07475, -2.881e-03, -5.531e-03] + note: |- + Reaction index: Chemkin #1153; RMG #25654 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), CO(108); C8H12O2(4192), C7H12O(3335); +- equation: O2(16) + C7H13O(10279) <=> hydroperoxyl(17) + C7H12O(3335) # Reaction 1154 + rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 2.303} + note: |- + Reaction index: Chemkin #1154; RMG #56297 + Template reaction: Disproportionation + Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 + Multiplied by reaction path degeneracy 2.0 +- equation: C7H13O(10279) <=> H_rad(19) + C7H12O(3335) # Reaction 1155 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.76, 0.3143, -0.08776, 8.395e-03] + - [15.21, 0.5277, -0.1305, 4.121e-03] + - [-0.2415, 0.3195, -0.04637, -0.01434] + - [-0.1464, 0.1464, 8.157e-03, -0.01814] + - [-0.07548, 0.0617, 0.01849, -9.848e-03] + - [-0.0479, 0.03408, 0.01008, -2.076e-03] + note: |- + Reaction index: Chemkin #1155; RMG #56307 + PDep reaction: PDepNetwork #740 + Flux pairs: C7H13O(10279), H_rad(19); C7H13O(10279), C7H12O(3335); +- equation: C7H13O(10279) + 2BF_radical_2(6) <=> C7H12O(3335) + 2BF(1) # Reaction 1156 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.406} + note: |- + Reaction index: Chemkin #1156; RMG #56508 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C7H12O(3335); C7H13O(10279), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C7H13O(10279) + 2BF_radical_1(4) <=> C7H12O(3335) + 2BF(1) # Reaction 1157 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.503} + note: |- + Reaction index: Chemkin #1157; RMG #56512 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C7H13O(10279) + 2BF_radical_3(8) <=> C7H12O(3335) + 2BF(1) # Reaction 1158 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.223} + note: |- + Reaction index: Chemkin #1158; RMG #56516 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C7H13O(10279) + 2BF_radical_0(2) <=> C7H12O(3335) + 2BF(1) # Reaction 1159 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1159; RMG #56520 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C7H13O(10279) + C8H11O(10) <=> C7H12O(3335) + 2BF(1) # Reaction 1160 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1160; RMG #56524 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C7H13O(10279) + C8H11O(12) <=> C7H12O(3335) + 2BF(1) # Reaction 1161 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1161; RMG #56528 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C7H13O(10279) + C8H11O(14) <=> C7H12O(3335) + 2BF(1) # Reaction 1162 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1162; RMG #56532 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: H_rad(19) + 2BF_radical_0(2) <=> H2(23) + C8H10O(1374) # Reaction 1163 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1163; RMG #56841 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), C8H10O(1374); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1374) # Reaction 1164 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 2.613} + note: |- + Reaction index: Chemkin #1164; RMG #56845 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1374); H_rad(19), H2(23); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1397) # Reaction 1165 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1165; RMG #56847 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1397); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1397) # Reaction 1166 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1166; RMG #56848 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1397); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C7H13O(10279) <=> H2O2(28) + C7H12O(3335) # Reaction 1167 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.592} + note: |- + Reaction index: Chemkin #1167; RMG #56890 + Template reaction: Disproportionation + Flux pairs: hydroperoxyl(17), H2O2(28); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +- equation: CO(108) + C7H12O(3335) <=> C8H12O2(3461) # Reaction 1168 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.56, -0.05483, -0.149, -0.04851] + - [25.27, 0.492, 0.07984, 0.05477] + - [-0.06342, 0.1761, -0.05467, -1.973e-03] + - [-0.4772, 0.166, -0.01193, -1.668e-03] + - [-0.2625, 0.1041, 1.4e-03, -2.238e-03] + - [-0.06105, 0.04773, 6.275e-04, -4.453e-03] + note: |- + Reaction index: Chemkin #1168; RMG #57183 + PDep reaction: PDepNetwork #760 + Flux pairs: CO(108), C8H12O2(3461); C7H12O(3335), C8H12O2(3461); +- equation: CO(108) + C7H12O(3335) <=> C8H12O2(3585) # Reaction 1169 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.29, -0.5147, -0.2743, -9.238e-03] + - [26.92, 1.183, 0.09865, -0.02481] + - [0.2327, 0.2651, 6.704e-03, 0.02717] + - [-0.4574, 0.09831, -0.03267, 0.0127] + - [-0.2717, 0.07697, -9.247e-03, -0.01117] + - [-0.0727, 0.04875, 0.01856, -7.477e-03] + note: |- + Reaction index: Chemkin #1169; RMG #57186 + PDep reaction: PDepNetwork #760 + Flux pairs: CO(108), C8H12O2(3585); C7H12O(3335), C8H12O2(3585); +- equation: CO(108) + C7H12O(3335) <=> OH(18) + 2BF_radical_3(8) # Reaction 1170 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.9, -1.676, -0.06064, -6.937e-03] + - [28.83, 0.653, -0.05613, 6.406e-03] + - [0.624, 0.4302, -0.04417, -0.01065] + - [-0.2308, 0.2473, 6.677e-03, -7.061e-03] + - [-0.1624, 0.08905, 0.02419, -4.858e-03] + - [-0.02716, 8.185e-03, 0.02198, -4.662e-04] + note: |- + Reaction index: Chemkin #1170; RMG #57187 + PDep reaction: PDepNetwork #760 + Flux pairs: C7H12O(3335), 2BF_radical_3(8); CO(108), OH(18); +- equation: CO(108) + C7H12O(3335) <=> OH(18) + C8H11O(14) # Reaction 1171 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.3, -1.626, -0.103, -0.01387] + - [35.37, 0.7844, -0.05319, 0.01891] + - [-0.4613, 0.4115, -0.02811, -0.01873] + - [-0.3605, 0.1679, 0.03471, -0.01348] + - [-0.1733, 0.03227, 0.03836, -2.306e-03] + - [-0.0167, -4.946e-03, 0.01456, 3.765e-03] + note: |- + Reaction index: Chemkin #1171; RMG #57188 + PDep reaction: PDepNetwork #760 + Flux pairs: C7H12O(3335), C8H11O(14); CO(108), OH(18); +- equation: C3H6(177) + C6H8O(3457) <=> R1_44(40) + 2BF_radical_1(4) # Reaction 1172 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.92, -0.5076, -0.207, -0.02461] + - [17.96, 0.53, 0.1917, 3.108e-03] + - [-0.1246, 0.06298, 0.05249, 0.02541] + - [-0.1043, -0.0575, -0.01745, 5.34e-03] + - [6.85e-03, -0.03651, -0.02055, -6.085e-03] + - [0.02289, -3.66e-03, -5.594e-03, -4.645e-03] + note: |- + Reaction index: Chemkin #1172; RMG #58127 + PDep reaction: PDepNetwork #630 + Flux pairs: C6H8O(3457), 2BF_radical_1(4); C3H6(177), R1_44(40); +- equation: C7H8O(4713) <=> C7H8O(1423) # Reaction 1173 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.939, 2.932, -0.2529, 0.02719] + - [-1.331, 0.5247, 0.05175, -0.04442] + - [-0.6265, 0.1239, 0.06957, 4.611e-03] + - [-0.3814, 0.04976, 0.02903, 9.179e-03] + - [-0.2523, 0.04952, 8.454e-03, -2.504e-04] + - [-0.1507, 0.03351, 3.416e-03, -3.045e-03] + note: |- + Reaction index: Chemkin #1173; RMG #58846 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(1423); +- equation: C7H8O(4713) <=> C7H8O(4707) # Reaction 1174 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.179, 2.777, -0.3418, -0.01233] + - [-0.8743, 0.5677, 0.0831, -0.02804] + - [-0.5737, 0.1009, 0.05597, 3.715e-04] + - [-0.4407, 0.05781, 0.03195, 9.351e-03] + - [-0.2825, 0.06309, 0.01563, 2.324e-03] + - [-0.1396, 0.04093, 7.364e-03, -1.531e-03] + note: |- + Reaction index: Chemkin #1174; RMG #58913 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(4707); +- equation: C7H8O(4713) <=> C7H8O(4800) # Reaction 1175 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.933, 2.917, -0.3249, -0.02221] + - [-1.033, 0.7102, 0.1235, -0.03121] + - [-0.7386, 0.1206, 0.07535, 9.643e-03] + - [-0.443, 0.03659, 0.03171, 0.01456] + - [-0.2085, 0.04137, 0.01059, 1.943e-03] + - [-0.08388, 0.02646, 4.252e-03, -2.61e-03] + note: |- + Reaction index: Chemkin #1175; RMG #58914 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(4800); +- equation: C7H8O(4713) <=> C7H8O(4797) # Reaction 1176 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.344, 2.863, -0.332, -0.01848] + - [0.06287, 0.6606, 0.1068, -0.03079] + - [-0.5315, 0.1189, 0.06844, 5.392e-03] + - [-0.5083, 0.04777, 0.03315, 0.01261] + - [-0.25, 0.05081, 0.01343, 2.328e-03] + - [-0.0822, 0.03257, 5.755e-03, -2.205e-03] + note: |- + Reaction index: Chemkin #1176; RMG #58915 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(4797); +- equation: C7H8O(4713) <=> C7H8O(1844) # Reaction 1177 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.056, 2.844, -0.1344, 0.02117] + - [-0.3609, 0.9444, 3.538e-03, -0.03269] + - [-0.9615, 0.2322, 0.08369, -0.01023] + - [-0.3859, -0.04851, 0.03302, 0.01146] + - [-0.1085, -0.05739, -8.102e-03, 6.691e-03] + - [-0.02616, -8.24e-03, -0.01116, -1.317e-03] + note: |- + Reaction index: Chemkin #1177; RMG #58845 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(1844); +- equation: C7H8O(4713) <=> C7H8O(4796) # Reaction 1178 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.49, 1.285, -0.4478, 7.725e-03] + - [-0.9385, 1.159, 0.01935, -0.0241] + - [-0.8079, 0.2663, 0.07636, -2.452e-03] + - [-0.4618, 0.02798, 0.06185, 6.932e-03] + - [-0.2051, 0.01268, 0.02621, 2.301e-03] + - [-0.08858, 0.02609, 2.976e-03, -5.707e-04] + note: |- + Reaction index: Chemkin #1178; RMG #58917 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(4796); +- equation: C7H8O(4707) <=> C7H8O(3872) # Reaction 1179 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.92, 3.665, -0.2047, -0.08864] + - [26.86, 0.1469, 0.08646, 0.03391] + - [-2.285, 0.1249, 0.07098, 0.02632] + - [-0.612, -0.02284, -0.01154, -2.535e-03] + - [-0.4123, -2.956e-03, -5.574e-04, 4.262e-04] + - [-0.2621, 9.572e-03, 6.992e-03, 3.743e-03] + note: |- + Reaction index: Chemkin #1179; RMG #58267 + PDep reaction: PDepNetwork #291 + Flux pairs: C7H8O(4707), C7H8O(3872); +- equation: C7H8O(4800) <=> C7H8O(3872) # Reaction 1180 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.26, 3.74, -0.1622, -0.07313] + - [14.73, 0.1787, 0.1064, 0.04305] + - [-2.483, 0.06037, 0.03769, 0.01724] + - [-0.5051, -0.04168, -0.02227, -6.492e-03] + - [-0.3505, 0.01539, 7.377e-03, 1.236e-03] + - [-0.1835, 9.962e-03, 6.614e-03, 3.19e-03] + note: |- + Reaction index: Chemkin #1180; RMG #58362 + PDep reaction: PDepNetwork #292 + Flux pairs: C7H8O(4800), C7H8O(3872); +- equation: C7H8O(4797) <=> C7H8O(3872) # Reaction 1181 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.46, 3.729, -0.1684, -0.07563] + - [17.59, 0.1795, 0.1065, 0.04268] + - [-2.24, 0.06473, 0.04019, 0.01818] + - [-0.6005, -0.04459, -0.02382, -6.943e-03] + - [-0.3641, 0.01583, 7.5e-03, 1.141e-03] + - [-0.1839, 0.01162, 7.619e-03, 3.603e-03] + note: |- + Reaction index: Chemkin #1181; RMG #58457 + PDep reaction: PDepNetwork #293 + Flux pairs: C7H8O(4797), C7H8O(3872); +- equation: C7H8O(4796) <=> C7H8O(3872) # Reaction 1182 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.96, 3.201, -0.4093, -0.1243] + - [28.59, -0.1642, -0.04722, 9.997e-03] + - [-2.316, 0.3316, 0.1568, 0.03442] + - [-0.5185, 0.06228, 0.01975, -4.52e-04] + - [-0.2844, -0.03986, -0.01312, 1.295e-03] + - [-0.1701, -0.01537, 3.136e-03, 6.84e-03] + note: |- + Reaction index: Chemkin #1182; RMG #58563 + PDep reaction: PDepNetwork #468 + Flux pairs: C7H8O(4796), C7H8O(3872); +- equation: C7H8O(4713) <=> C7H8O(3872) # Reaction 1183 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.1, 3.936, -0.03951, -0.01751] + - [5.355, 0.07313, 0.04487, 0.01964] + - [-1.215, 1.788e-03, 4.259e-04, -4.707e-04] + - [-0.3372, -0.01892, -0.01004, -2.929e-03] + - [-0.1888, 3.894e-03, 1.272e-03, -4.249e-04] + - [-0.1207, 3.452e-03, 2.092e-03, 8.375e-04] + note: |- + Reaction index: Chemkin #1183; RMG #58916 + PDep reaction: PDepNetwork #766 + Flux pairs: C7H8O(4713), C7H8O(3872); +- equation: C3H6(177) + C6H8O(3458) <=> R1_44(40) + 2BF_radical_1(4) # Reaction 1184 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.8, -0.4053, -0.2024, -0.0517] + - [21.21, 0.327, 0.1456, 0.02161] + - [-0.1772, 0.08645, 0.05475, 0.02282] + - [-0.2376, 0.01183, 0.01202, 9.008e-03] + - [-0.1203, -9.61e-03, -3.706e-03, 5.861e-04] + - [-0.03918, -0.0105, -6.043e-03, -2.071e-03] + note: |- + Reaction index: Chemkin #1184; RMG #60107 + PDep reaction: PDepNetwork #593 + Flux pairs: C6H8O(3458), 2BF_radical_1(4); C3H6(177), R1_44(40); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1620) # Reaction 1185 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.68, -0.1002, -0.06414, -0.03045] + - [18.21, 0.08377, 0.05236, 0.02354] + - [0.6786, 0.0179, 0.01188, 6.064e-03] + - [0.1437, -4.422e-03, -2.258e-03, -4.85e-04] + - [0.02449, -3.001e-03, -1.868e-03, -8.218e-04] + - [4.336e-03, -7.008e-04, -5.336e-04, -3.345e-04] + note: |- + Reaction index: Chemkin #1185; RMG #61116 + PDep reaction: PDepNetwork #67 + Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); +- equation: C8H13O2(2841) <=> CH2CO(107) + C6H11O(2185) # Reaction 1186 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.427, 0.02358, -0.2368, -0.04969] + - [13.37, 0.7136, -0.01634, 0.03527] + - [0.18, 0.4346, -1.202e-03, 2.849e-03] + - [-0.1258, 0.1967, 3.555e-03, -0.01188] + - [-0.1246, 0.06937, 1.299e-03, -0.01235] + - [-0.06848, 0.02912, 7.79e-03, -6.724e-03] + note: |- + Reaction index: Chemkin #1186; RMG #61168 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), CH2CO(107); C8H13O2(2841), C6H11O(2185); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1620) # Reaction 1187 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.95, -0.04461, -0.02831, -0.01323] + - [15.41, 0.04519, 0.02776, 0.01203] + - [-0.3988, 3.312e-03, 3.119e-03, 2.455e-03] + - [-4.649e-03, -9.799e-03, -6.62e-03, -3.468e-03] + - [0.1301, -6.342e-03, -4.191e-03, -2.135e-03] + - [0.1071, 3.958e-03, 2.44e-03, 1.057e-03] + note: |- + Reaction index: Chemkin #1187; RMG #61224 + PDep reaction: PDepNetwork #57 + Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1621) # Reaction 1188 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.18, -8.036e-06, -5.607e-06, -3.166e-06] + - [13.51, 5.367e-06, 3.745e-06, 2.114e-06] + - [1.028, -1.454e-07, -1.014e-07, -5.726e-08] + - [0.2451, 1.831e-08, 1.278e-08, 7.213e-09] + - [0.05118, 1.66e-08, 1.158e-08, 6.539e-09] + - [0.0119, 3.189e-09, 2.225e-09, 1.256e-09] + note: |- + Reaction index: Chemkin #1188; RMG #61283 + PDep reaction: PDepNetwork #64 + Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); +- equation: O2(16) + C7H13O(10279) <=> hydroperoxyl(17) + C7H12O(3335) # Reaction 1189 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.764, -0.3191, -0.1554, -0.04084] + - [4.064, 0.3171, 0.1315, 0.01558] + - [0.1574, -0.05718, -9.663e-03, 0.01057] + - [0.06364, 0.01519, 3.869e-03, -5.045e-04] + - [0.0249, 0.02215, 0.01214, 3.766e-03] + - [2.061e-03, 7.669e-04, 1.979e-03, 1.903e-03] + note: |- + Reaction index: Chemkin #1189; RMG #61527 + PDep reaction: PDepNetwork #742 + Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); +- equation: H2O(27) + M <=> H_rad(19) + OH(18) + M # Reaction 1190 + type: three-body + rate-constant: {A: 6.06e+27, b: -3.312, Ea: 120.77} + efficiencies: {N2: 2.0, H2O(27): 0.0, H2(23): 3.0, O2(16): 0.0, CO(108): 1.9} + note: |- + Reaction index: Chemkin #1190; RMG #11 + Library reaction: primaryH2O2 + Flux pairs: H2O(27), H_rad(19); H2O(27), OH(18); +- equation: H2O(27) + H2O(27) <=> H_rad(19) + OH(18) + H2O(27) # Reaction 1191 + rate-constant: {A: 1.0e+26, b: -2.44, Ea: 120.16} + note: |- + Reaction index: Chemkin #1191; RMG #12 + Library reaction: primaryH2O2 + Flux pairs: H2O(27), H2O(27); H2O(27), H_rad(19); H2O(27), OH(18); +- equation: O2(16) + H_rad(19) + OH(18) <=> O2(16) + H2O(27) # Reaction 1192 + rate-constant: {A: 2.56e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #1192; RMG #13 + Library reaction: primaryH2O2 + Flux pairs: O2(16), O2(16); H_rad(19), H2O(27); OH(18), H2O(27); +- equation: OH(18) + OH(18) <=> O(26) + H2O(27) # Reaction 1193 + rate-constant: {A: 2.668e+06, b: 1.82, Ea: -1.647} + note: |- + Reaction index: Chemkin #1193; RMG #16 + Library reaction: primaryH2O2 + Flux pairs: OH(18), H2O(27); OH(18), O(26); +- equation: OH(18) + hydroperoxyl(17) <=> O2(16) + H2O(27) # Reaction 1194 + rate-constant: {A: 2.14e+06, b: 1.65, Ea: 2.18} + note: |- + Reaction index: Chemkin #1194; RMG #17 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), O2(16); OH(18), H2O(27); +- equation: O(26) + H2O(27) <=> H_rad(19) + hydroperoxyl(17) # Reaction 1195 + rate-constant: {A: 2.2e+08, b: 2.0, Ea: 61.6} + note: |- + Reaction index: Chemkin #1195; RMG #21 + Library reaction: primaryH2O2 + Flux pairs: H2O(27), hydroperoxyl(17); O(26), H_rad(19); +- equation: OH(18) + H2O(27) <=> hydroperoxyl(17) + H2(23) # Reaction 1196 + rate-constant: {A: 7.9e+09, b: 0.43, Ea: 71.7} + note: |- + Reaction index: Chemkin #1196; RMG #22 + Library reaction: primaryH2O2 + Flux pairs: H2O(27), hydroperoxyl(17); OH(18), H2(23); +- equation: H_rad(19) + H2O2(28) <=> OH(18) + H2O(27) # Reaction 1197 + rate-constant: {A: 2.03e+07, b: 2.02, Ea: 2.62} + note: |- + Reaction index: Chemkin #1197; RMG #25 + Library reaction: primaryH2O2 + Flux pairs: H2O2(28), H2O(27); H_rad(19), OH(18); +- equation: OH(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27) # Reaction 1198 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 0.318} + note: |- + Reaction index: Chemkin #1198; RMG #27 + Library reaction: primaryH2O2 +- equation: OH(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27) # Reaction 1199 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7.269} + note: |- + Reaction index: Chemkin #1199; RMG #27 + Library reaction: primaryH2O2 +- equation: OH(18) + H2(23) <=> H_rad(19) + H2O(27) # Reaction 1200 + rate-constant: {A: 2.14e+08, b: 1.52, Ea: 3.45} + note: |- + Reaction index: Chemkin #1200; RMG #29 + Library reaction: primaryH2O2 + Flux pairs: OH(18), H2O(27); H2(23), H_rad(19); +- equation: O2(16) + H2(23) <=> O(26) + H2O(27) # Reaction 1201 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 69.545} + note: |- + Reaction index: Chemkin #1201; RMG #46 + Library reaction: primaryH2O2 + Flux pairs: O2(16), H2O(27); H2(23), O(26); +- equation: O(26) + H2O2(28) <=> O2(16) + H2O(27) # Reaction 1202 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #1202; RMG #50 + Library reaction: primaryH2O2 + Flux pairs: H2O2(28), O2(16); O(26), H2O(27); +- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_0(2) # Reaction 1203 + rate-constant: {A: 2.91773, b: 3.45, Ea: 2.293} + note: |- + Reaction index: Chemkin #1203; RMG #52 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); OH(18), H2O(27); +- equation: OH(18) + 2BF(1) <=> H2O(27) + C8H11O(10) # Reaction 1204 + rate-constant: {A: 12.6483, b: 3.646, Ea: 4.612} + note: |- + Reaction index: Chemkin #1204; RMG #58 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), C8H11O(10); OH(18), H2O(27); +- equation: OH(18) + 2BF(1) <=> H2O(27) + C8H11O(12) # Reaction 1205 + rate-constant: {A: 3.94312, b: 3.756, Ea: 4.509} + note: |- + Reaction index: Chemkin #1205; RMG #60 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), C8H11O(12); OH(18), H2O(27); +- equation: OH(18) + 2BF(1) <=> H2O(27) + C8H11O(14) # Reaction 1206 + rate-constant: {A: 14.406, b: 3.778, Ea: 5.859} + note: |- + Reaction index: Chemkin #1206; RMG #62 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), C8H11O(14); OH(18), H2O(27); +- equation: O(26) + C2H4(103) <=> H2O(27) + hcch(101) # Reaction 1207 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1207; RMG #166 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(103), hcch(101); O(26), H2O(27); +- equation: OH(18) + P1_44(41) <=> H2O(27) + R1_44(40) # Reaction 1208 + rate-constant: {A: 5.83e+04, b: 2.6, Ea: 2.19} + note: |- + Reaction index: Chemkin #1208; RMG #244 + Library reaction: CurranPentane + Flux pairs: P1_44(41), R1_44(40); OH(18), H2O(27); +- equation: OH(18) + IC3H7(176) <=> H2O(27) + C3H6(177) # Reaction 1209 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1209; RMG #658 + Library reaction: CurranPentane + Flux pairs: IC3H7(176), C3H6(177); OH(18), H2O(27); +- equation: OH(18) + CH2CHO(73) <=> H2O(27) + CH2CO(107) # Reaction 1210 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1210; RMG #3273 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(73), CH2CO(107); OH(18), H2O(27); +- equation: OH(18) + CH3CO(104) <=> H2O(27) + CH2CO(107) # Reaction 1211 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1211; RMG #3278 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(104), CH2CO(107); OH(18), H2O(27); +- equation: OH(18) + CH2O(86) <=> H_rad(19) + H2O(27) + CO(108) # Reaction 1212 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.0e+10, b: 0.911, Ea: 8.646} + - {P: 1.0 atm, A: 7.2e+10, b: 0.892, Ea: 9.31} + - {P: 10.0 atm, A: 8.4e+10, b: 0.879, Ea: 9.843} + note: |- + Reaction index: Chemkin #1212; RMG #3297 + Library reaction: NOx2018 + Flux pairs: CH2O(86), CO(108); OH(18), H_rad(19); OH(18), H2O(27); +- equation: OH(18) + C2H5(127) <=> H2O(27) + C2H4(103) # Reaction 1213 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.3e+19, b: -1.96, Ea: 0.273} + - {P: 0.01 atm, A: 1.2e+19, b: -1.953, Ea: 0.239} + - {P: 0.1 atm, A: 4.1e+19, b: -2.101, Ea: 0.625} + - {P: 1.0 atm, A: 7.9e+22, b: -2.989, Ea: 3.863} + - {P: 10.0 atm, A: 2.8e+24, b: -3.329, Ea: 7.749} + - {P: 100.0 atm, A: 4.7e+18, b: -1.581, Ea: 7.999} + note: |- + Reaction index: Chemkin #1213; RMG #3332 + Library reaction: NOx2018 + Flux pairs: C2H5(127), C2H4(103); OH(18), H2O(27); +- equation: OH(18) + NC3H7(175) <=> H2O(27) + C3H6(177) # Reaction 1214 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |2- + Reaction index: Chemkin #1214; RMG #4271 + Library reaction: JetSurF2.0 + Flux pairs: H2O(27), H2O(27); H_rad(19), H2(23); H_rad(19), H2(23); + H_rad(19)+H_rad(19)+H2O(27)<=>H2(23)+H2O(27) 5.624000e+19 -1.250 0.000 + Reaction index: Chemkin #1215; RMG #4317 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(175), C3H6(177); OH(18), H2O(27); +- equation: OH(18) + PC4H9(264) <=> H2O(27) + C4H8-1(270) # Reaction 1215 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1216; RMG #4348 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(264), C4H8-1(270); OH(18), H2O(27); +- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_2(6) # Reaction 1216 + rate-constant: {A: 1.400115e+07, b: 1.6, Ea: 0.471} + note: |- + Reaction index: Chemkin #1217; RMG #16957 + Template reaction: H_Abstraction + Flux pairs: OH(18), H2O(27); 2BF(1), 2BF_radical_2(6); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_1(4) # Reaction 1217 + rate-constant: {A: 1.400115e+07, b: 1.6, Ea: 0.471} + note: |- + Reaction index: Chemkin #1218; RMG #16958 + Template reaction: H_Abstraction + Flux pairs: OH(18), H2O(27); 2BF(1), 2BF_radical_1(4); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1218 + rate-constant: {A: 67.0, b: 3.475, Ea: -2.8} + note: |- + Reaction index: Chemkin #1219; RMG #16959 + Template reaction: H_Abstraction + Flux pairs: OH(18), H2O(27); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1219 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6563, -0.3978, -0.1803, -0.03876] + - [8.427, 0.2453, 0.1065, 0.01558] + - [0.2627, 0.1031, 0.03588, 2.487e-03] + - [0.102, 0.01424, 9.258e-03, 4.676e-03] + - [0.07307, 0.01302, 8.287e-03, 2.915e-03] + - [0.01702, 4.624e-04, 2.358e-03, 1.731e-03] + note: |- + Reaction index: Chemkin #1220; RMG #18506 + PDep reaction: PDepNetwork #180 + Flux pairs: 2BF(1), 2BF_radical_3(8); OH(18), H2O(27); +- equation: C8H12O2(2871) <=> H2O(27) + C8H10O(1422) # Reaction 1220 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.37, -0.3104, -0.2911, 0.0315] + - [22.18, 1.547, -0.02995, -0.08926] + - [-0.6475, 0.5017, 0.1213, -0.02515] + - [-0.4828, 0.08366, 0.05971, 0.01639] + - [-0.2132, -1.037e-03, 2.951e-03, 0.01037] + - [-0.06035, -0.0105, -9.936e-04, 9.587e-04] + note: |- + Reaction index: Chemkin #1221; RMG #23627 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), H2O(27); C8H12O2(2871), C8H10O(1422); +- equation: C8H12O2(3210) <=> H2O(27) + C8H10O(1422) # Reaction 1221 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.46, -1.01, -0.2993, -0.01115] + - [22.17, 1.159, 0.1019, -0.02996] + - [-0.1565, 0.1816, 0.02923, 8.39e-03] + - [-0.2345, 0.02347, -4.192e-03, 0.0221] + - [-0.1506, 0.04393, -0.01905, 7.325e-03] + - [-0.08782, 0.05718, -7.199e-03, -4.368e-03] + note: |- + Reaction index: Chemkin #1222; RMG #23836 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), H2O(27); C8H12O2(3210), C8H10O(1422); +- equation: C8H12O2(2847) <=> H2O(27) + C8H10O(1422) # Reaction 1222 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.56, -0.5996, -0.4423, -0.02006] + - [22.71, 1.597, 0.01952, -0.06076] + - [-0.898, 0.3849, 0.09067, -0.02226] + - [-0.6095, 0.05803, 0.05226, 0.01571] + - [-0.319, 0.02308, 0.01036, 0.01091] + - [-0.1392, 0.01803, 4.746e-03, -6.16e-04] + note: |- + Reaction index: Chemkin #1223; RMG #23877 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), H2O(27); C8H12O2(2847), C8H10O(1422); +- equation: C8H12O2(3189) <=> H2O(27) + C8H10O(1422) # Reaction 1223 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.905, 0.901, -0.2768, -0.01398] + - [9.219, 1.013, 0.1459, -0.03517] + - [-0.417, 0.0633, 0.06539, 4.499e-03] + - [-0.2389, -0.0685, 0.02128, 0.0208] + - [-0.1091, -0.01868, -4.977e-03, 8.387e-03] + - [-0.05546, 0.02306, -2.538e-03, -2.689e-03] + note: |- + Reaction index: Chemkin #1224; RMG #23918 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), H2O(27); C8H12O2(3189), C8H10O(1422); +- equation: C8H12O2(3601) <=> H2O(27) + C8H10O(1422) # Reaction 1224 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.43, 0.829, -0.2918, -0.01456] + - [13.76, 1.005, 0.1334, -0.03656] + - [-0.346, 0.09202, 0.06345, 9.123e-04] + - [-0.3248, -0.05207, 0.02628, 0.0176] + - [-0.2017, -0.01736, 2.012e-04, 8.862e-03] + - [-0.08138, 0.01896, -1.821e-03, -9.979e-04] + note: |- + Reaction index: Chemkin #1225; RMG #23959 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), H2O(27); C8H12O2(3601), C8H10O(1422); +- equation: C8H12O2(3525) <=> H2O(27) + C8H10O(1422) # Reaction 1225 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.26, 0.9307, -0.1945, -4.396e-04] + - [22.2, 0.7993, 6.731e-03, -0.05556] + - [-0.32, 0.167, 0.06339, 2.454e-03] + - [-0.1222, -0.04573, 0.03497, 0.01623] + - [-0.08471, -0.02526, 5.664e-03, 7.685e-03] + - [-0.09428, 0.01988, -2.031e-04, -1.479e-04] + note: |- + Reaction index: Chemkin #1226; RMG #24116 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), H2O(27); C8H12O2(3525), C8H10O(1422); +- equation: C8H12O2(4192) <=> H2O(27) + C8H10O(1422) # Reaction 1226 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.28, -0.4431, -0.3995, 0.04075] + - [22.79, 1.367, -0.07371, -0.08523] + - [-0.3186, 0.2616, 0.1023, -0.02046] + - [-0.2589, -0.05343, 0.05096, 0.01651] + - [-0.1404, -7.035e-03, 1.394e-04, 8.265e-03] + - [-0.09064, 0.05113, -3.493e-03, -3.576e-03] + note: |- + Reaction index: Chemkin #1227; RMG #25475 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), H2O(27); C8H12O2(4192), C8H10O(1422); +- equation: C8H13O2(2655) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1227 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.53, 1.434, -0.2267, -0.03344] + - [17.68, 0.2034, 0.09285, 0.0111] + - [-0.3218, 0.1922, 0.04935, -6.911e-03] + - [-0.1718, 0.07819, 0.01947, 6.358e-04] + - [-0.09255, 0.03545, 0.0133, 2.227e-03] + - [-0.04336, 1.957e-03, 5.891e-03, 2.734e-03] + note: |- + Reaction index: Chemkin #1228; RMG #54386 + PDep reaction: PDepNetwork #737 + Flux pairs: C8H13O2(2655), H2O(27); C8H13O2(2655), 2BF_radical_3(8); +- equation: C8H13O2(2658) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1228 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.13, -0.2779, -0.425, -0.04836] + - [19.5, 1.185, 0.07354, 9.391e-03] + - [0.1273, 0.4132, 0.01931, -0.02879] + - [-0.1084, 0.1578, 0.04201, -0.01306] + - [-0.08566, 0.1076, 0.03821, -1.172e-03] + - [-0.06368, 0.0345, 0.02026, 2.755e-03] + note: |- + Reaction index: Chemkin #1229; RMG #55337 + PDep reaction: PDepNetwork #215 + Flux pairs: C8H13O2(2658), H2O(27); C8H13O2(2658), 2BF_radical_3(8); +- equation: C8H13O2(2841) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1229 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.71, 0.09803, -0.2822, -0.0295] + - [19.29, 0.8507, -0.0115, 0.01209] + - [0.07259, 0.369, 0.01059, -0.0263] + - [-0.0992, 0.164, 0.02763, -0.01262] + - [-0.1008, 0.101, 0.02674, -2.197e-03] + - [-0.07284, 0.03582, 0.01727, 1.704e-04] + note: |- + Reaction index: Chemkin #1230; RMG #55421 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), H2O(27); C8H13O2(2841), 2BF_radical_3(8); +- equation: C8H13O2(2692) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1230 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.66, 1.58, -0.1975, -0.04911] + - [18.24, 0.2331, 0.1024, 0.01592] + - [0.02371, 0.09544, 0.03229, 1.081e-03] + - [-0.147, 0.02662, 0.01571, 6.999e-03] + - [-0.1005, 0.02318, 0.01369, 5.062e-03] + - [-0.02121, 3.503e-03, 3.976e-03, 2.344e-03] + note: |- + Reaction index: Chemkin #1231; RMG #55795 + PDep reaction: PDepNetwork #738 + Flux pairs: C8H13O2(2692), H2O(27); C8H13O2(2692), 2BF_radical_3(8); +- equation: C8H13O2(10272) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1231 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.1, 0.4014, -0.2366, -0.02699] + - [16.49, 1.052, -9.109e-03, 1.098e-03] + - [0.0676, 0.3295, 0.05544, -0.03097] + - [-0.01745, 0.06306, 0.06454, -5.884e-03] + - [0.0517, 0.03382, 0.03194, 0.01037] + - [3.072e-03, 0.01053, 8.769e-03, 7.85e-03] + note: |- + Reaction index: Chemkin #1232; RMG #56177 + PDep reaction: PDepNetwork #739 + Flux pairs: C8H13O2(10272), H2O(27); C8H13O2(10272), 2BF_radical_3(8); +- equation: H2O(27) + C8H10O(1422) <=> CO(108) + C7H12O(3335) # Reaction 1232 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.42, -2.421, -0.271, -0.0106] + - [27.87, 1.208, 0.09966, -0.0219] + - [0.3523, 0.289, 1.478e-03, 0.02911] + - [-0.4589, 0.1123, -0.03186, 6.999e-03] + - [-0.2653, 0.07534, -8.256e-04, -0.01368] + - [-0.06529, 0.04145, 0.02377, -5.798e-03] + note: |- + Reaction index: Chemkin #1233; RMG #62366 + PDep reaction: PDepNetwork #798 + Flux pairs: C8H10O(1422), C7H12O(3335); H2O(27), CO(108); +- equation: OH(18) + PB8(20) <=> H2O(27) + 2BF(1) # Reaction 1233 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1234; RMG #62077 + Template reaction: Disproportionation + Flux pairs: OH(18), H2O(27); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: OH(18) + PB9(21) <=> H2O(27) + 2BF(1) # Reaction 1234 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1235; RMG #62078 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + PB10(22) <=> H2O(27) + 2BF(1) # Reaction 1235 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1236; RMG #62079 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C8H13O(1335) <=> H2O(27) + 2BF(1) # Reaction 1236 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1237; RMG #62080 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + 2BF_radical_3(8) <=> H2O(27) + C8H10O(1422) # Reaction 1237 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1238; RMG #62264 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1422) # Reaction 1238 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1239; RMG #62265 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: H2O(27) + C8H10O(1422) <=> C8H12O2(3461) # Reaction 1239 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.66, 0.7414, -0.3952, -0.0621] + - [21.32, 1.113, 0.2204, -9.305e-03] + - [-0.3261, -0.02073, 0.04372, 8.003e-03] + - [-0.4021, -0.07297, 0.01532, 0.0217] + - [-0.2335, 4.886e-03, -2.719e-04, 8.17e-03] + - [-0.1133, 0.0331, 1.911e-03, -3.973e-03] + note: |- + Reaction index: Chemkin #1240; RMG #62361 + PDep reaction: PDepNetwork #798 + Flux pairs: H2O(27), C8H12O2(3461); C8H10O(1422), C8H12O2(3461); +- equation: H2O(27) + C8H10O(1422) <=> C8H12O2(3585) # Reaction 1240 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.87, 1.164, -0.2022, 3.343e-03] + - [23.55, 0.8293, 0.09879, -0.05518] + - [0.4539, 0.04078, 0.09061, 0.02229] + - [-0.1504, -0.08713, 5.729e-04, 0.02413] + - [-0.1373, -9.89e-03, -0.01667, 1.782e-04] + - [-0.07327, 0.02692, 2.325e-03, -5.595e-03] + note: |- + Reaction index: Chemkin #1241; RMG #62363 + PDep reaction: PDepNetwork #798 + Flux pairs: H2O(27), C8H12O2(3585); C8H10O(1422), C8H12O2(3585); +- equation: H2O(27) + C8H10O(1422) <=> OH(18) + 2BF_radical_3(8) # Reaction 1241 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.04, -0.7666, -0.2385, -0.0136] + - [25.46, 0.7884, 0.169, -0.03354] + - [0.2504, -2.982e-03, 0.06174, 0.02429] + - [-0.1568, -0.06822, -7.224e-03, 0.01966] + - [-0.1218, -3.323e-03, -0.01205, -2.923e-03] + - [-0.06475, 0.02353, 5.365e-03, -4.138e-03] + note: |- + Reaction index: Chemkin #1242; RMG #62364 + PDep reaction: PDepNetwork #798 + Flux pairs: C8H10O(1422), 2BF_radical_3(8); H2O(27), OH(18); +- equation: H2O(27) + C8H10O(1422) <=> OH(18) + C8H11O(14) # Reaction 1242 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.78, -0.4105, -0.2136, -0.06457] + - [33.37, 0.4305, 0.2038, 0.04421] + - [-0.7706, -0.03304, 9.75e-04, 0.01427] + - [-0.3598, -0.02962, -0.01442, -1.723e-03] + - [-0.1913, 0.01106, 3.513e-03, -7.99e-04] + - [-0.07198, 0.01479, 7.857e-03, 2.003e-03] + note: |- + Reaction index: Chemkin #1243; RMG #62365 + PDep reaction: PDepNetwork #798 + Flux pairs: C8H10O(1422), C8H11O(14); H2O(27), OH(18); +- equation: C8H10O(8231) <=> C8H10O(1422) # Reaction 1243 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.84, 1.29, -0.4597, -0.05109] + - [22.32, 1.339, 0.1144, -0.04439] + - [-1.087, 0.2863, 0.06289, -0.01185] + - [-0.5604, 0.03009, 0.04184, 0.02228] + - [-0.2199, 0.01665, 8.305e-03, 0.01332] + - [-0.0829, 0.03178, -3.651e-03, 5.331e-04] + note: |- + Reaction index: Chemkin #1244; RMG #75525 + PDep reaction: PDepNetwork #510 + Flux pairs: C8H10O(8231), C8H10O(1422); +- equation: C8H10O(1422) <=> C8H10O(8367) # Reaction 1244 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.58, -1.237, -0.3619, -0.07969] + - [21.87, 1.898, -0.137, 9.022e-03] + - [0.4152, 0.6635, -0.08722, -0.0114] + - [-0.4354, 0.09939, 0.05648, 5.484e-03] + - [-0.3672, -7.063e-03, 0.0611, 7.655e-03] + - [-0.1176, 0.05873, 8.332e-03, -1.5e-03] + note: |- + Reaction index: Chemkin #1245; RMG #62947 + PDep reaction: PDepNetwork #98 + Flux pairs: C8H10O(1422), C8H10O(8367); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(1346) # Reaction 1245 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.07, 0.08844, -0.3133, 0.05277] + - [39.95, 1.44, 0.1066, -0.08526] + - [-0.6719, 0.671, 0.2485, 0.03868] + - [-0.1265, 0.04869, 0.0419, -3.605e-03] + - [0.1613, -0.1448, -0.07828, -0.03164] + - [0.1637, -0.1281, -0.0585, -6.625e-03] + note: |- + Reaction index: Chemkin #1246; RMG #6271 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1346); +- equation: C8H11O(1346) <=> C8H11O(14) # Reaction 1246 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.462, 1.237, -0.2778, 0.04288] + - [4.29, 1.193, -0.0955, -0.04626] + - [-0.8211, 0.6082, 0.02838, -0.04852] + - [-0.4676, 0.3073, 0.0318, -0.01596] + - [-0.2283, 0.1146, 0.02552, -8.959e-04] + - [-0.0819, 7.537e-03, 0.02119, 2.295e-03] + note: |- + Reaction index: Chemkin #1247; RMG #63537 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(14); +- equation: C8H11O(1346) <=> 2BF_radical_0(2) # Reaction 1247 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.648, 0.7017, -0.6788, 2.327e-03] + - [6.546, 1.586, 0.04085, -0.07421] + - [-0.5907, 0.7022, 0.144, -0.04823] + - [-0.4239, 0.3176, 0.08099, -0.01211] + - [-0.1591, 0.06809, 0.0334, 7.416e-03] + - [-0.0453, -0.03374, 0.01711, 9.05e-03] + note: |- + Reaction index: Chemkin #1248; RMG #63775 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), 2BF_radical_0(2); +- equation: C8H11O(1346) <=> 2BF_radical_1(4) # Reaction 1248 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.234, 0.9693, -0.4528, -5.592e-03] + - [4.751, 1.478, 0.03814, -0.02304] + - [-0.7354, 0.5638, 0.03796, -0.03567] + - [-0.415, 0.3059, 0.03993, -0.01476] + - [-0.2213, 0.127, 0.03533, 2.019e-03] + - [-0.09446, 5.407e-03, 0.02156, 3.636e-03] + note: |- + Reaction index: Chemkin #1249; RMG #63776 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), 2BF_radical_1(4); +- equation: C8H11O(1346) <=> 2BF_radical_2(6) # Reaction 1249 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1926, 0.0552, -0.1661, 0.07461] + - [5.016, 1.414, -0.2369, -0.03638] + - [-0.8029, 0.7546, -0.03112, -0.05095] + - [-0.4364, 0.3761, 8.886e-03, -0.01274] + - [-0.1824, 0.1624, 0.01867, -6.929e-03] + - [-0.06756, 0.03362, 0.02023, -5.198e-03] + note: |- + Reaction index: Chemkin #1250; RMG #63777 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), 2BF_radical_2(6); +- equation: C8H11O(1346) <=> 2BF_radical_3(8) # Reaction 1250 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5126, -0.209, -0.3708, 0.03357] + - [5.343, 1.833, -0.1792, -0.05101] + - [-0.6874, 0.77, 0.05156, -0.05403] + - [-0.316, 0.2747, 0.06326, -0.01229] + - [-0.1184, 0.08598, 0.02214, 8.214e-03] + - [-0.06523, 0.02062, 3.114e-03, 6.285e-03] + note: |- + Reaction index: Chemkin #1251; RMG #63778 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), 2BF_radical_3(8); +- equation: C8H11O(1346) <=> C8H11O(10) # Reaction 1251 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.784, 1.481, -0.4437, -0.01118] + - [6.487, 1.37, 0.01089, -0.03394] + - [-0.664, 0.5502, 0.1141, -0.03577] + - [-0.3748, 0.2112, 0.05885, -7.747e-03] + - [-0.09638, 0.03958, 0.0201, 2.291e-03] + - [-0.02781, -0.02393, 0.01437, 4.627e-03] + note: |- + Reaction index: Chemkin #1252; RMG #63779 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(10); +- equation: C8H11O(1346) <=> C8H11O(12) # Reaction 1252 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.523, -0.3842, -0.1979, 2.753e-03] + - [8.699, 2.913, -0.2144, -0.1208] + - [0.01097, 0.7102, -0.07032, -4.016e-03] + - [-0.3196, -0.01958, 0.03718, 0.06494] + - [-0.1244, 0.02339, 0.08994, 5.251e-03] + - [-0.04829, 0.02025, 0.03536, -0.02946] + note: |- + Reaction index: Chemkin #1253; RMG #63780 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(12); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(1346) # Reaction 1253 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.55, -1.105, -0.07364, 0.03853] + - [17.25, 1.108, 0.05275, -0.01692] + - [-0.01376, 0.2868, 0.05764, -0.03051] + - [0.324, -0.1788, -0.01501, -0.0103] + - [0.06984, -0.1793, -0.04096, 0.01308] + - [-0.1093, -0.01712, -9.231e-04, 0.01388] + note: |- + Reaction index: Chemkin #1254; RMG #9065 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C8H11O(1346); NC3H7(175), H_rad(19); +- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(1346) # Reaction 1254 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.82, 0.1161, -0.4089, -0.02383] + - [23.2, 1.632, 0.2883, 0.01762] + - [-0.6187, 0.3373, 0.104, 4.468e-04] + - [0.04345, -6.618e-03, 0.03121, -0.01016] + - [0.1863, -0.01482, -7.635e-03, -6.142e-03] + - [0.1215, -0.02626, -0.02266, -4.217e-03] + note: |- + Reaction index: Chemkin #1255; RMG #9363 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1346); +- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(1346) # Reaction 1255 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.02, 0.9186, -0.07782, 0.04082] + - [14.43, 1.094, 0.05929, -0.02054] + - [0.4674, 0.271, 0.05474, -0.03097] + - [0.2936, -0.1791, -0.01545, -7.39e-03] + - [0.03041, -0.1749, -0.03918, 0.01363] + - [-0.07041, -0.01429, -9.216e-04, 0.0122] + note: |- + Reaction index: Chemkin #1256; RMG #9531 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1346); +- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(1346) # Reaction 1256 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.373, 0.6206, -0.2535, -8.642e-03] + - [7.26, 1.172, 0.1171, -6.405e-03] + - [-0.1529, 0.2927, 0.09575, -0.01257] + - [0.08448, -0.01238, 0.0577, 6.894e-03] + - [0.1952, -0.04055, -2.021e-03, 0.01074] + - [0.1719, -0.03077, -0.02544, -1.727e-03] + note: |- + Reaction index: Chemkin #1257; RMG #10822 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1346); +- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(1346) # Reaction 1257 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.47, 0.3559, -0.3116, -0.03126] + - [20.51, 0.9427, 0.04544, 7.076e-03] + - [-1.391, 0.3012, 0.05904, -0.01953] + - [-0.6204, 0.07557, 0.06069, -5.48e-03] + - [-0.3155, 0.04966, 0.02933, 9.67e-03] + - [-0.1324, 0.03844, 6.788e-03, 6.439e-03] + note: |- + Reaction index: Chemkin #1258; RMG #11481 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1346); +- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(1346) # Reaction 1258 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.43, 0.7119, -0.1585, 0.02552] + - [14.55, 0.8331, -0.04492, -0.03653] + - [-1.338, 0.3165, 0.07219, -0.02647] + - [-0.5815, 0.04762, 0.06951, 2.196e-03] + - [-0.225, 3.607e-03, 0.01908, 0.01315] + - [-0.0605, 9.812e-03, -2.908e-03, 5.487e-03] + note: |- + Reaction index: Chemkin #1259; RMG #12161 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1346); +- equation: C8H11O(1346) <=> C8H11O(1442) # Reaction 1259 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.547, -0.229, -0.2535, 0.08477] + - [6.106, 1.542, -0.1978, -0.05384] + - [-0.4335, 0.7758, -0.02624, -0.05512] + - [-0.3736, 0.395, 9.074e-03, -0.01718] + - [-0.2228, 0.1677, 0.02214, -4.419e-03] + - [-0.1035, 0.03387, 0.02268, -2.143e-03] + note: |- + Reaction index: Chemkin #1260; RMG #63781 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(1442); +- equation: C8H11O(1346) <=> C8H11O(1433) # Reaction 1260 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6555, -0.4959, -0.4346, 0.01889] + - [4.796, 1.658, -0.1565, -0.04305] + - [-0.8586, 0.856, 0.01356, -0.04678] + - [-0.4108, 0.4396, 0.03575, -0.01152] + - [-0.1746, 0.1609, 0.02426, -2.464e-03] + - [-0.081, 0.01444, 0.01713, -1.925e-03] + note: |- + Reaction index: Chemkin #1261; RMG #63782 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(1433); +- equation: hydroperoxyl(17) + C8H11O(1346) <=> O2(16) + C8H12O(1339) # Reaction 1261 + rate-constant: {A: 0.06080974, b: 4.001, Ea: 0.885} + note: |- + Reaction index: Chemkin #1262; RMG #14755 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C8H11O(1346), C8H12O(1339); + Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(1346) # Reaction 1262 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.87, 0.6041, -0.164, 0.03009] + - [28.0, 0.7058, -0.07556, -0.02831] + - [-1.533, 0.2901, 0.04544, -0.02972] + - [-0.5531, 0.07764, 0.05877, -7.333e-03] + - [-0.2494, 0.03885, 0.0216, 6.266e-03] + - [-0.1322, 0.03245, 2.354e-03, 3.875e-03] + note: |- + Reaction index: Chemkin #1263; RMG #14793 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1346); +- equation: C8H11O(1346) <=> C3H6(177) + C5H5O(1326) # Reaction 1263 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.594, -0.8239, -0.4548, -9.467e-03] + - [5.424, 1.614, 0.06031, -0.02991] + - [-0.6358, 0.5486, 0.06264, -0.03837] + - [-0.2848, 0.2544, 0.05601, -0.01174] + - [-0.09067, 0.08229, 0.04028, 6.696e-03] + - [-0.0341, -0.0213, 0.02037, 6.854e-03] + note: |- + Reaction index: Chemkin #1264; RMG #63786 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), C5H5O(1326); +- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(1346) # Reaction 1264 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.57, -0.6797, -0.3463, 0.06159] + - [27.63, 1.116, -0.02899, -0.04176] + - [-1.229, 0.683, 0.0399, -0.03268] + - [-0.4982, 0.1498, 0.1097, -7.066e-03] + - [-0.1838, 0.07287, 0.05192, 4.941e-03] + - [-0.02951, 0.07719, 7.577e-03, 4.82e-03] + note: |- + Reaction index: Chemkin #1265; RMG #16703 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1346); +- equation: C8H12O2(3210) <=> OH(18) + C8H11O(1346) # Reaction 1265 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.2, 0.4677, -0.1233, 0.01331] + - [38.72, 0.6736, -0.08343, -0.01229] + - [-1.514, 0.3688, -9.674e-03, -0.01426] + - [-0.2425, 0.08543, 0.04925, -0.01788] + - [-0.195, 0.02243, 0.03037, 2.001e-03] + - [-0.1293, 0.01727, 5.091e-03, 5.261e-03] + note: |- + Reaction index: Chemkin #1266; RMG #21956 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), OH(18); C8H12O2(3210), C8H11O(1346); +- equation: C8H12O2(2847) <=> OH(18) + C8H11O(1346) # Reaction 1266 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-41.73, 1.989, -7.254e-03, -3.896e-03] + - [40.3, 7.053e-03, 4.969e-03, 2.836e-03] + - [-0.734, 5.016e-03, 3.37e-03, 1.771e-03] + - [-0.2847, -1.652e-03, -1.298e-03, -8.63e-04] + - [-0.2381, 2.208e-03, 1.407e-03, 6.708e-04] + - [-0.08826, -7.706e-04, -4.829e-04, -2.129e-04] + note: |- + Reaction index: Chemkin #1267; RMG #21991 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), OH(18); C8H12O2(2847), C8H11O(1346); +- equation: C8H12O2(2871) <=> OH(18) + C8H11O(1346) # Reaction 1267 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.86, 1.954, -0.02998, -0.01482] + - [41.67, -0.04271, -0.02693, -0.01252] + - [-1.526, 0.01177, 8.13e-03, 4.409e-03] + - [-0.651, 0.03195, 0.02024, 9.406e-03] + - [-0.2886, 0.02754, 0.01711, 7.683e-03] + - [-0.0784, 5.744e-03, 3.183e-03, 1.105e-03] + note: |- + Reaction index: Chemkin #1268; RMG #22026 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), OH(18); C8H12O2(2871), C8H11O(1346); +- equation: C8H12O2(3189) <=> OH(18) + C8H11O(1346) # Reaction 1268 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.4, 1.989, -7.445e-03, -4.1e-03] + - [26.42, 0.01021, 7.02e-03, 3.849e-03] + - [-1.419, 3.355e-03, 2.318e-03, 1.283e-03] + - [-0.1172, -4.272e-03, -2.915e-03, -1.574e-03] + - [-0.1012, 2.312e-03, 1.567e-03, 8.339e-04] + - [-0.06713, -1.529e-04, -9.977e-05, -4.895e-05] + note: |- + Reaction index: Chemkin #1269; RMG #22838 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), OH(18); C8H12O2(3189), C8H11O(1346); +- equation: C8H12O2(3601) <=> OH(18) + C8H11O(1346) # Reaction 1269 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.0, 1.989, -7.826e-03, -4.309e-03] + - [31.54, 0.01034, 7.104e-03, 3.892e-03] + - [-1.198, 3.645e-03, 2.517e-03, 1.393e-03] + - [-0.2059, -4.149e-03, -2.827e-03, -1.523e-03] + - [-0.2312, 2.464e-03, 1.67e-03, 8.895e-04] + - [-0.1134, -2.0e-04, -1.32e-04, -6.644e-05] + note: |- + Reaction index: Chemkin #1270; RMG #23071 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), OH(18); C8H12O2(3601), C8H11O(1346); +- equation: C8H12O2(3525) <=> OH(18) + C8H11O(1346) # Reaction 1270 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.19, 1.683, -0.1812, -0.06761] + - [41.26, 0.2039, 0.09927, 0.02067] + - [-1.615, -6.076e-03, 7.569e-03, 0.01242] + - [-0.5528, 1.543e-03, 3.455e-03, 4.292e-03] + - [-0.2396, 0.03341, 0.01834, 6.203e-03] + - [-0.1255, 0.01672, 9.443e-03, 3.215e-03] + note: |- + Reaction index: Chemkin #1271; RMG #24498 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), OH(18); C8H12O2(3525), C8H11O(1346); +- equation: C8H12O2(4192) <=> OH(18) + C8H11O(1346) # Reaction 1271 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.47, 1.581, -0.2274, -0.0755] + - [42.12, 0.04974, 0.02852, 7.907e-03] + - [-1.894, -0.09561, -0.03408, 3.883e-03] + - [-0.6342, -6.963e-03, -1.649e-03, 1.607e-03] + - [-0.4278, 0.07191, 0.03491, 7.807e-03] + - [-0.2013, 0.05453, 0.02503, 4.439e-03] + note: |- + Reaction index: Chemkin #1272; RMG #25755 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), OH(18); C8H12O2(4192), C8H11O(1346); +- equation: C8H11O(1346) + PB8(20) <=> 2BF(1) + C8H12O(1339) # Reaction 1272 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1273; RMG #47130 + Template reaction: Disproportionation + Flux pairs: PB8(20), C8H12O(1339); C8H11O(1346), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(1346) + PB9(21) <=> 2BF(1) + C8H12O(1339) # Reaction 1273 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1274; RMG #47137 + Template reaction: Disproportionation + Flux pairs: PB9(21), C8H12O(1339); C8H11O(1346), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(1346) + PB10(22) <=> 2BF(1) + C8H12O(1339) # Reaction 1274 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1275; RMG #47144 + Template reaction: Disproportionation + Flux pairs: PB10(22), C8H12O(1339); C8H11O(1346), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(1346) + C8H13O(1335) <=> 2BF(1) + C8H12O(1339) # Reaction 1275 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1276; RMG #47151 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), C8H12O(1339); C8H11O(1346), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: CO(108) + C7H12O(3335) <=> OH(18) + C8H11O(1346) # Reaction 1276 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-54.49, -1.361, -0.1203, 0.01079] + - [40.82, 0.8853, -0.05037, -0.02398] + - [-0.9772, 0.4096, 0.03227, -0.0155] + - [-0.1665, 0.02441, 0.07523, -7.938e-03] + - [-0.1041, -0.03851, 0.02884, 0.01266] + - [-0.03814, -9.913e-03, -5.536e-03, 9.017e-03] + note: |- + Reaction index: Chemkin #1277; RMG #57437 + PDep reaction: PDepNetwork #760 + Flux pairs: C7H12O(3335), C8H11O(1346); CO(108), OH(18); +- equation: H2O(27) + C8H10O(1422) <=> OH(18) + C8H11O(1346) # Reaction 1277 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-49.39, -0.24, -0.1347, -0.0478] + - [39.02, 0.2739, 0.1448, 0.04294] + - [-1.224, -0.02032, -1.108e-03, 8.985e-03] + - [-0.1746, -0.03368, -0.01985, -7.316e-03] + - [-0.1453, 0.01256, 5.185e-03, 2.224e-05] + - [-0.08585, 8.703e-03, 5.752e-03, 2.647e-03] + note: |- + Reaction index: Chemkin #1278; RMG #62654 + PDep reaction: PDepNetwork #798 + Flux pairs: C8H10O(1422), C8H11O(1346); H2O(27), OH(18); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(1730) # Reaction 1278 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.48, 1.351, -0.2792, -0.04807] + - [41.88, 0.3756, 0.1083, -0.02346] + - [-1.06, 0.1198, 0.07452, 0.02663] + - [-0.455, 0.02952, 0.02148, 0.01147] + - [-0.05012, -0.01919, -0.0151, -6.579e-03] + - [0.05347, -0.03164, -0.01443, -3.015e-03] + note: |- + Reaction index: Chemkin #1279; RMG #9179 + PDep reaction: PDepNetwork #28 + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1730); +- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(1730) # Reaction 1279 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.06, -0.5031, -0.2079, -0.02946] + - [18.48, 0.5154, 0.1776, -4.594e-03] + - [-1.036, 0.0171, 0.03255, 0.02168] + - [-0.1432, -0.08635, -0.03062, 1.872e-03] + - [0.0185, -0.01688, -0.01635, -8.652e-03] + - [-0.03739, 0.01883, 5.531e-03, -2.045e-03] + note: |- + Reaction index: Chemkin #1280; RMG #9223 + PDep reaction: PDepNetwork #74 + Flux pairs: C5H5O(1326), C8H11O(1730); NC3H7(175), H_rad(19); +- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(1730) # Reaction 1280 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.16, 1.492, -0.2116, -0.03087] + - [25.47, 0.4945, 0.17, -5.342e-03] + - [-0.6593, 0.02942, 0.03556, 0.02023] + - [-0.1156, -0.06784, -0.02161, 4.131e-03] + - [-8.551e-03, -0.01909, -0.01442, -5.973e-03] + - [-0.02417, 0.01244, 2.388e-03, -2.629e-03] + note: |- + Reaction index: Chemkin #1281; RMG #9298 + PDep reaction: PDepNetwork #80 + Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1730); +- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(1730) # Reaction 1281 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.51, 1.523, -0.2009, -0.03083] + - [15.53, 0.4925, 0.175, -7.484e-04] + - [-0.5271, 6.35e-03, 0.0261, 0.01971] + - [-0.1694, -0.07688, -0.02906, 3.624e-04] + - [-0.02605, -0.0177, -0.01534, -7.79e-03] + - [0.01049, 0.01362, 3.475e-03, -2.218e-03] + note: |- + Reaction index: Chemkin #1282; RMG #9652 + PDep reaction: PDepNetwork #83 + Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1730); +- equation: O2(16) + C8H12O(1334) <=> hydroperoxyl(17) + C8H11O(1730) # Reaction 1282 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 41.101} + note: |- + Reaction index: Chemkin #1283; RMG #9676 + Template reaction: H_Abstraction + Flux pairs: O2(16), hydroperoxyl(17); C8H12O(1334), C8H11O(1730); + From training reaction 241 used for CO/H/Cs;O2b + Exact match found for rate rule [CO/H/Cs;O2b] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + Ea raised from 170.0 to 172.0 kJ/mol to match endothermicity of reaction. +- equation: C8H11O(1730) + PB8(20) <=> 2BF(1) + C8H12O(1334) # Reaction 1283 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1284; RMG #9752 + Template reaction: Disproportionation + Flux pairs: PB8(20), C8H12O(1334); C8H11O(1730), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(1730) + PB9(21) <=> 2BF(1) + C8H12O(1334) # Reaction 1284 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1285; RMG #9759 + Template reaction: Disproportionation + Flux pairs: PB9(21), C8H12O(1334); C8H11O(1730), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(1730) + PB10(22) <=> 2BF(1) + C8H12O(1334) # Reaction 1285 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1286; RMG #9766 + Template reaction: Disproportionation + Flux pairs: PB10(22), C8H12O(1334); C8H11O(1730), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(1730) + C8H13O(1335) <=> 2BF(1) + C8H12O(1334) # Reaction 1286 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1287; RMG #9773 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), C8H12O(1334); C8H11O(1730), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(1730) # Reaction 1287 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.357, 1.626, -0.1779, -0.04146] + - [9.831, 0.4153, 0.1738, 0.01901] + - [-0.0334, -0.04453, -9.116e-04, 0.01544] + - [-0.02763, -0.05893, -0.0307, -7.503e-03] + - [-2.768e-03, 3.496e-03, -3.655e-03, -5.555e-03] + - [8.655e-04, 0.01494, 7.94e-03, 1.895e-03] + note: |- + Reaction index: Chemkin #1288; RMG #10779 + PDep reaction: PDepNetwork #96 + Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1730); +- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(1730) # Reaction 1288 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.28, 1.426, -0.2896, -0.08271] + - [24.35, 0.5853, 0.2649, 0.0478] + - [-0.3763, -0.03593, 6.026e-03, 0.02001] + - [-0.1829, -0.05457, -0.0268, -4.301e-03] + - [-0.1384, 0.0143, 2.473e-03, -2.487e-03] + - [-0.08291, 0.01919, 9.871e-03, 2.43e-03] + note: |- + Reaction index: Chemkin #1289; RMG #11439 + PDep reaction: PDepNetwork #100 + Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1730); +- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(1730) # Reaction 1289 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.96, 1.48, -0.2647, -0.0771] + - [18.46, 0.5706, 0.2625, 0.05208] + - [-0.4749, -0.06309, -8.952e-03, 0.01506] + - [-0.1702, -0.05952, -0.031, -7.716e-03] + - [-0.0438, 0.01407, 2.907e-03, -2.605e-03] + - [-0.01205, 0.01736, 9.555e-03, 2.803e-03] + note: |- + Reaction index: Chemkin #1290; RMG #12250 + PDep reaction: PDepNetwork #113 + Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1730); +- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(1730) # Reaction 1290 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.62, 0.1585, -0.4435, -0.04561] + - [33.29, 1.279, 0.2053, 0.01332] + - [-0.5794, 0.2158, 0.03802, -0.01313] + - [-0.2817, -9.363e-03, 0.03024, -0.01159] + - [-0.1505, 0.04236, 0.02166, 6.067e-03] + - [-0.09032, 0.04642, 0.01082, 6.365e-03] + note: |- + Reaction index: Chemkin #1291; RMG #14934 + PDep reaction: PDepNetwork #126 + Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1730); +- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(1730) # Reaction 1291 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.26, 0.2013, -0.503, -0.04344] + - [31.43, 0.7455, 0.2797, 0.03503] + - [-0.5515, 0.3245, -0.05861, -0.0113] + - [-0.1984, 9.001e-03, -5.133e-03, -0.01644] + - [-0.09106, 0.03609, 0.0356, -0.01103] + - [-0.05331, 0.04416, 0.01586, 4.399e-03] + note: |- + Reaction index: Chemkin #1292; RMG #16793 + PDep reaction: PDepNetwork #178 + Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1730); +- equation: C8H11O(1730) <=> C8H11O(14) # Reaction 1292 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.175, 1.275, -0.2859, 0.04181] + - [3.476, 1.216, -0.09503, -0.04942] + - [-0.872, 0.6036, 0.03395, -0.04982] + - [-0.4229, 0.2971, 0.03588, -0.01572] + - [-0.1696, 0.1062, 0.0271, -1.066e-04] + - [-0.07058, 2.275e-03, 0.02139, 2.973e-03] + note: |- + Reaction index: Chemkin #1293; RMG #64094 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(14); +- equation: C8H11O(1730) <=> 2BF_radical_0(2) # Reaction 1293 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.876, 0.7469, -0.6842, -1.207e-03] + - [5.723, 1.591, 0.04628, -0.07576] + - [-0.661, 0.6886, 0.1488, -0.04707] + - [-0.3844, 0.3075, 0.08288, -0.01104] + - [-0.1008, 0.06299, 0.03332, 7.947e-03] + - [-0.03504, -0.0356, 0.0164, 9.386e-03] + note: |- + Reaction index: Chemkin #1294; RMG #64095 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), 2BF_radical_0(2); +- equation: C8H11O(1730) <=> 2BF_radical_1(4) # Reaction 1294 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.508, 1.015, -0.4575, -6.483e-03] + - [3.934, 1.495, 0.03914, -0.02546] + - [-0.7917, 0.5548, 0.0417, -0.03733] + - [-0.3716, 0.2951, 0.04301, -0.01471] + - [-0.1624, 0.1191, 0.03654, 2.812e-03] + - [-0.08307, 7.231e-04, 0.02163, 4.271e-03] + note: |- + Reaction index: Chemkin #1295; RMG #64096 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), 2BF_radical_1(4); +- equation: C8H11O(1730) <=> 2BF_radical_2(6) # Reaction 1295 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.5332, 0.1027, -0.1772, 0.07402] + - [4.198, 1.445, -0.2396, -0.03971] + - [-0.8649, 0.7548, -0.0272, -0.05272] + - [-0.3979, 0.3693, 0.01195, -0.01305] + - [-0.1255, 0.1559, 0.02018, -6.665e-03] + - [-0.05665, 0.02902, 0.021, -4.906e-03] + note: |- + Reaction index: Chemkin #1296; RMG #64097 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), 2BF_radical_2(6); +- equation: C8H11O(1730) <=> 2BF_radical_3(8) # Reaction 1296 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.2271, -0.1542, -0.3822, 0.03187] + - [4.519, 1.863, -0.1801, -0.05405] + - [-0.7542, 0.7641, 0.05669, -0.05448] + - [-0.2754, 0.2636, 0.06587, -0.01151] + - [-0.05919, 0.07859, 0.02238, 8.743e-03] + - [-0.05418, 0.0169, 3.16e-03, 6.257e-03] + note: |- + Reaction index: Chemkin #1297; RMG #64098 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), 2BF_radical_3(8); +- equation: C8H11O(1730) <=> C8H11O(10) # Reaction 1297 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.009, 1.52, -0.4487, -0.01307] + - [5.666, 1.369, 0.01448, -0.036] + - [-0.7312, 0.5357, 0.1179, -0.03514] + - [-0.3335, 0.2015, 0.06048, -6.743e-03] + - [-0.03774, 0.03536, 0.02013, 2.902e-03] + - [-0.01783, -0.02504, 0.01373, 5.005e-03] + note: |- + Reaction index: Chemkin #1298; RMG #64099 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(10); +- equation: C8H11O(1730) <=> C8H11O(12) # Reaction 1298 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.724, -0.3214, -0.2059, 1.925e-04] + - [7.884, 2.918, -0.2157, -0.122] + - [-0.07738, 0.6713, -0.0661, -5.059e-04] + - [-0.2791, -0.02943, 0.04708, 0.06453] + - [-0.06066, 0.02585, 0.09169, 9.713e-04] + - [-0.04222, 0.01599, 0.03148, -0.0296] + note: |- + Reaction index: Chemkin #1299; RMG #64100 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(12); +- equation: C8H11O(1730) <=> C8H11O(1442) # Reaction 1299 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.823, -0.1811, -0.2651, 0.08377] + - [5.287, 1.574, -0.2006, -0.05706] + - [-0.4954, 0.7771, -0.02219, -0.05669] + - [-0.3351, 0.3888, 0.01221, -0.01744] + - [-0.1661, 0.1614, 0.02359, -4.147e-03] + - [-0.09271, 0.02927, 0.02335, -1.852e-03] + note: |- + Reaction index: Chemkin #1300; RMG #64101 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(1442); +- equation: C8H11O(1730) <=> C8H11O(1433) # Reaction 1300 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.385, -0.4453, -0.4448, 0.01797] + - [3.979, 1.689, -0.1585, -0.0462] + - [-0.9218, 0.8539, 0.01739, -0.04819] + - [-0.3729, 0.4316, 0.03869, -0.01167] + - [-0.1177, 0.1541, 0.02567, -2.255e-03] + - [-0.06998, 9.905e-03, 0.01784, -1.732e-03] + note: |- + Reaction index: Chemkin #1301; RMG #64102 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(1433); +- equation: C8H11O(1730) <=> C3H6(177) + C5H5O(1326) # Reaction 1301 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.8431, -0.7798, -0.4591, -0.01082] + - [4.619, 1.619, 0.06255, -0.03192] + - [-0.6938, 0.5322, 0.06683, -0.03892] + - [-0.2424, 0.2417, 0.05854, -0.0109] + - [-0.03206, 0.07509, 0.04049, 7.667e-03] + - [-0.0236, -0.02423, 0.01963, 7.382e-03] + note: |- + Reaction index: Chemkin #1302; RMG #64106 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C3H6(177); C8H11O(1730), C5H5O(1326); +- equation: C8H11O(1730) <=> C8H11O(1346) # Reaction 1302 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.108, 2.42, -0.07758, -3.584e-03] + - [-0.3644, 0.7152, -0.0995, -5.594e-03] + - [-0.6714, 0.4106, -0.0359, -0.01558] + - [-0.299, 0.1725, 0.01026, -0.01435] + - [-0.08461, 0.04448, 0.02458, -8.647e-03] + - [-5.541e-03, -7.2e-03, 0.02144, -2.653e-03] + note: |- + Reaction index: Chemkin #1303; RMG #64047 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(1346); +- equation: C8H11O(1346) <=> H_rad(19) + C8H10O(1374) # Reaction 1303 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.548, -0.6543, -0.5475, -0.02476] + - [7.738, 1.575, 0.01884, -0.05743] + - [0.1378, 0.4903, 0.1355, -0.04875] + - [-0.1307, 0.2314, 0.1225, 2.195e-04] + - [-0.1054, 0.05361, 0.05125, 0.02332] + - [-0.06433, -0.04777, 3.668e-03, 0.01511] + note: |- + Reaction index: Chemkin #1304; RMG #63783 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1374); +- equation: C8H11O(1346) <=> C2H4(103) + C6H7O(1325) # Reaction 1304 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.127, -0.9096, -0.6848, -0.02219] + - [8.297, 1.689, 0.1125, -0.0756] + - [-0.0417, 0.6011, 0.1907, -0.02993] + - [-0.2027, 0.229, 0.09421, 1.141e-03] + - [-0.1103, 0.02451, 0.0284, 0.01251] + - [-0.05702, -0.04748, 8.131e-03, 0.01104] + note: |- + Reaction index: Chemkin #1305; RMG #63784 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C2H4(103); C8H11O(1346), C6H7O(1325); +- equation: C8H11O(1346) <=> H_rad(19) + C8H10O(1397) # Reaction 1305 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.325, -1.454, -0.2269, 0.05784] + - [6.784, 1.749, -0.2063, -0.05451] + - [-0.2421, 0.7414, 0.02339, -0.05493] + - [-0.205, 0.2873, 0.04236, -0.01166] + - [-0.1103, 0.08718, 0.03411, -4.171e-03] + - [-0.06199, -0.0137, 0.02676, -2.366e-03] + note: |- + Reaction index: Chemkin #1306; RMG #63785 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1397); +- equation: C8H11O(1346) <=> H_rad(19) + C8H10O(1422) # Reaction 1306 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.638, -1.516, -0.354, 0.03445] + - [7.581, 2.045, -0.2054, -0.09614] + - [-0.2801, 0.7598, 0.1349, -0.04541] + - [-0.3379, 0.1625, 0.1014, 7.776e-03] + - [-0.1211, -9.749e-03, 0.02029, 0.01223] + - [-0.01491, -0.026, -1.394e-03, 2.991e-03] + note: |- + Reaction index: Chemkin #1307; RMG #63787 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1422); +- equation: C8H11O(1346) <=> R1_44(40) + C7H8O(1423) # Reaction 1307 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.82, -1.553, -0.218, 0.06581] + - [6.772, 1.709, -0.2238, -0.05704] + - [-0.2422, 0.7653, 0.01539, -0.05743] + - [-0.2019, 0.3096, 0.0392, -0.01158] + - [-0.1129, 0.09866, 0.032, -4.416e-03] + - [-0.06533, -8.351e-03, 0.02576, -3.047e-03] + note: |- + Reaction index: Chemkin #1308; RMG #63788 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(1423); +- equation: C8H11O(1346) <=> C2H5(127) + C6H6O(1445) # Reaction 1308 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.499, -1.913, -0.4234, 0.0155] + - [6.615, 2.163, -0.1079, -0.06213] + - [-0.4322, 0.7797, 0.07066, -0.04996] + - [-0.3755, 0.1982, 0.06774, -1.172e-03] + - [-0.1657, 0.02378, 0.0262, 9.999e-03] + - [-0.02875, -5.753e-03, 6.109e-03, 2.919e-03] + note: |- + Reaction index: Chemkin #1309; RMG #63789 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C2H5(127); C8H11O(1346), C6H6O(1445); +- equation: C8H11O(1730) <=> H_rad(19) + C8H10O(1374) # Reaction 1309 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.753, -0.6165, -0.5527, -0.02716] + - [6.945, 1.566, 0.02364, -0.05902] + - [0.06427, 0.4753, 0.1416, -0.04714] + - [-0.09937, 0.2249, 0.1224, 2.384e-03] + - [-0.05092, 0.05067, 0.0482, 0.02375] + - [-0.05531, -0.04814, 2.096e-03, 0.01456] + note: |- + Reaction index: Chemkin #1310; RMG #64103 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1374); +- equation: C8H11O(1730) <=> C2H4(103) + C6H7O(1325) # Reaction 1310 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.316, -0.8674, -0.6882, -0.026] + - [7.476, 1.68, 0.1181, -0.0758] + - [-0.1178, 0.5835, 0.1934, -0.02786] + - [-0.1652, 0.2209, 0.09409, 2.38e-03] + - [-0.05374, 0.0226, 0.02731, 0.01276] + - [-0.04841, -0.04733, 7.148e-03, 0.01107] + note: |- + Reaction index: Chemkin #1311; RMG #64104 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C2H4(103); C8H11O(1730), C6H7O(1325); +- equation: C8H11O(1730) <=> H_rad(19) + C8H10O(1397) # Reaction 1311 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.548, -1.409, -0.2358, 0.05609] + - [5.98, 1.756, -0.2037, -0.05711] + - [-0.3107, 0.7261, 0.02877, -0.05514] + - [-0.1669, 0.2758, 0.04493, -0.01122] + - [-0.05254, 0.08092, 0.03494, -3.809e-03] + - [-0.05203, -0.01649, 0.02688, -1.997e-03] + note: |- + Reaction index: Chemkin #1312; RMG #64105 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1397); +- equation: C8H11O(1730) <=> H_rad(19) + C8H10O(1422) # Reaction 1312 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.847, -1.468, -0.3626, 0.03167] + - [6.773, 2.05, -0.2, -0.09836] + - [-0.3514, 0.7386, 0.1411, -0.04421] + - [-0.298, 0.1476, 0.1023, 9.039e-03] + - [-0.06258, -0.01498, 0.01935, 0.0125] + - [-5.907e-03, -0.02644, -1.798e-03, 2.914e-03] + note: |- + Reaction index: Chemkin #1313; RMG #64107 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1422); +- equation: C8H11O(1730) <=> R1_44(40) + C7H8O(1423) # Reaction 1313 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.051, -1.509, -0.2274, 0.06415] + - [5.967, 1.72, -0.2217, -0.05991] + - [-0.3096, 0.7515, 0.02105, -0.05775] + - [-0.1637, 0.2981, 0.04203, -0.0112] + - [-0.05499, 0.09189, 0.033, -4.114e-03] + - [-0.05488, -0.01166, 0.02606, -2.718e-03] + note: |- + Reaction index: Chemkin #1314; RMG #64108 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(1423); +- equation: C8H11O(1730) <=> C2H5(127) + C6H6O(1445) # Reaction 1314 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.7303, -1.861, -0.4316, 0.01336] + - [5.81, 2.176, -0.1056, -0.06514] + - [-0.5022, 0.7611, 0.07673, -0.04943] + - [-0.3373, 0.1833, 0.07028, -4.905e-05] + - [-0.1058, 0.01704, 0.02614, 0.01026] + - [-0.01777, -8.195e-03, 5.906e-03, 2.774e-03] + note: |- + Reaction index: Chemkin #1315; RMG #64109 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C2H5(127); C8H11O(1730), C6H6O(1445); +- equation: C8H11O(3608) <=> C8H11O(14) # Reaction 1315 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.394, 0.8303, -0.4815, -4.198e-03] + - [4.11, 1.457, -7.041e-03, -0.04681] + - [-0.8364, 0.6324, 0.05172, -0.04085] + - [-0.4562, 0.3338, 0.05001, -0.01236] + - [-0.2305, 0.1127, 0.03072, 1.953e-03] + - [-0.09315, -8.96e-03, 0.01709, 3.061e-03] + note: |- + Reaction index: Chemkin #1316; RMG #64618 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(14); +- equation: C8H11O(3608) <=> 2BF_radical_0(2) # Reaction 1316 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.568, 0.4617, -0.8233, -0.04795] + - [6.295, 1.734, 0.1045, -0.06378] + - [-0.6514, 0.675, 0.1464, -0.0428] + - [-0.425, 0.3363, 0.09501, -8.308e-03] + - [-0.1607, 0.07185, 0.03759, 9.264e-03] + - [-0.05375, -0.04205, 0.01319, 8.553e-03] + note: |- + Reaction index: Chemkin #1317; RMG #64619 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), 2BF_radical_0(2); +- equation: C8H11O(3608) <=> 2BF_radical_1(4) # Reaction 1317 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.258, 0.6235, -0.6295, -0.04842] + - [4.545, 1.701, 0.1142, -0.02133] + - [-0.7664, 0.5658, 0.04933, -0.03251] + - [-0.4061, 0.3303, 0.05619, -0.0123] + - [-0.2228, 0.1264, 0.04025, 4.664e-03] + - [-0.1046, -9.105e-03, 0.0177, 4.182e-03] + note: |- + Reaction index: Chemkin #1318; RMG #64620 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), 2BF_radical_1(4); +- equation: C8H11O(3608) <=> 2BF_radical_2(6) # Reaction 1318 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.2203, -0.2981, -0.3562, 0.02792] + - [4.823, 1.669, -0.1534, -0.03447] + - [-0.8395, 0.7628, -0.0155, -0.04384] + - [-0.4345, 0.3981, 0.0243, -9.9e-03] + - [-0.1858, 0.1615, 0.02373, -4.678e-03] + - [-0.07747, 0.01889, 0.01696, -4.811e-03] + note: |- + Reaction index: Chemkin #1319; RMG #64621 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), 2BF_radical_2(6); +- equation: C8H11O(3608) <=> 2BF_radical_3(8) # Reaction 1319 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.4976, -0.5071, -0.5435, -0.01546] + - [5.126, 2.058, -0.1006, -0.04438] + - [-0.7386, 0.7572, 0.06094, -0.04613] + - [-0.3138, 0.2918, 0.07714, -8.862e-03] + - [-0.1187, 0.08582, 0.02586, 9.876e-03] + - [-0.07385, 8.093e-03, -7.418e-04, 5.648e-03] + note: |- + Reaction index: Chemkin #1320; RMG #64622 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), 2BF_radical_3(8); +- equation: C8H11O(3608) <=> C8H11O(10) # Reaction 1320 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.705, 1.232, -0.5899, -0.05936] + - [6.233, 1.507, 0.06784, -0.02766] + - [-0.72, 0.5272, 0.117, -0.03153] + - [-0.3729, 0.2343, 0.07452, -3.765e-03] + - [-0.09699, 0.04659, 0.02592, 4.809e-03] + - [-0.0368, -0.03107, 0.01112, 4.61e-03] + note: |- + Reaction index: Chemkin #1321; RMG #64623 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(10); +- equation: C8H11O(3608) <=> C8H11O(12) # Reaction 1321 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.386, -0.5472, -0.3096, -0.03478] + - [8.452, 3.055, -0.163, -0.1153] + - [-0.09976, 0.6052, -0.1003, -6.779e-03] + - [-0.3175, 8.527e-03, 0.06796, 0.07446] + - [-0.1159, 0.04409, 0.1015, 3.474e-03] + - [-0.0652, 1.014e-03, 0.02211, -0.03389] + note: |- + Reaction index: Chemkin #1322; RMG #64624 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(12); +- equation: C8H11O(3608) <=> C8H11O(1442) # Reaction 1322 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.579, -0.5869, -0.4468, 0.03645] + - [5.913, 1.799, -0.1133, -0.05124] + - [-0.4684, 0.7873, -9.086e-03, -0.04722] + - [-0.371, 0.4184, 0.02506, -0.01408] + - [-0.2264, 0.1666, 0.02701, -2.153e-03] + - [-0.1137, 0.01865, 0.01909, -1.811e-03] + note: |- + Reaction index: Chemkin #1323; RMG #64625 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(1442); +- equation: C8H11O(3608) <=> C8H11O(1433) # Reaction 1323 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6417, -0.8297, -0.6161, -0.02688] + - [4.6, 1.909, -0.07314, -0.03987] + - [-0.9008, 0.8552, 0.02569, -0.03978] + - [-0.4115, 0.4575, 0.04957, -8.792e-03] + - [-0.1782, 0.1594, 0.02883, -5.749e-04] + - [-0.09036, 4.761e-04, 0.01388, -1.892e-03] + note: |- + Reaction index: Chemkin #1324; RMG #64626 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(1433); +- equation: C8H11O(3608) <=> C3H6(177) + C5H5O(1326) # Reaction 1324 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.564, -1.117, -0.6126, -0.0531] + - [5.215, 1.813, 0.1333, -0.02572] + - [-0.6811, 0.5286, 0.06863, -0.03422] + - [-0.2828, 0.2724, 0.0707, -8.295e-03] + - [-0.09415, 0.08261, 0.04418, 9.074e-03] + - [-0.04467, -0.03233, 0.016, 6.72e-03] + note: |- + Reaction index: Chemkin #1325; RMG #64630 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), C5H5O(1326); +- equation: C8H11O(3608) <=> C8H11O(1346) # Reaction 1325 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.234, 1.506, -0.2632, -0.01033] + - [1.601, 1.384, -0.07441, -0.04575] + - [-0.8381, 0.5067, 0.02099, -0.01532] + - [-0.3761, 0.2038, 0.03127, -8.669e-03] + - [-0.1484, 0.04812, 0.03167, -3.629e-03] + - [-0.02952, -0.02312, 0.02068, 7.23e-04] + note: |- + Reaction index: Chemkin #1326; RMG #64617 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(1346); +- equation: C8H11O(1730) <=> C8H11O(3608) # Reaction 1326 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.49, 1.614, -0.2462, 9.304e-04] + - [1.412, 1.375, -0.07832, -0.05104] + - [-0.7849, 0.4759, 0.02751, -0.01496] + - [-0.3155, 0.1804, 0.03219, -0.01119] + - [-0.08951, 0.04102, 0.03312, -3.784e-03] + - [-0.01811, -0.0226, 0.02167, 2.069e-03] + note: |- + Reaction index: Chemkin #1327; RMG #64048 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(3608); +- equation: C8H11O(3608) <=> H_rad(19) + C8H10O(1374) # Reaction 1327 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.437, -0.8744, -0.6779, -0.06937] + - [7.519, 1.732, 0.0861, -0.0491] + - [0.06417, 0.4517, 0.1369, -0.04181] + - [-0.149, 0.2442, 0.132, 5.002e-03] + - [-0.1166, 0.05487, 0.05009, 0.02369] + - [-0.07501, -0.05355, -1.383e-03, 0.01289] + note: |- + Reaction index: Chemkin #1328; RMG #64627 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1374); +- equation: C8H11O(3608) <=> C2H4(103) + C6H7O(1325) # Reaction 1328 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.979, -1.083, -0.7967, -0.06684] + - [8.026, 1.789, 0.1606, -0.06475] + - [-0.1165, 0.5615, 0.1849, -0.02744] + - [-0.212, 0.246, 0.1059, 5.298e-03] + - [-0.116, 0.03087, 0.03189, 0.01429] + - [-0.06707, -0.05211, 4.571e-03, 0.01008] + note: |- + Reaction index: Chemkin #1329; RMG #64628 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C2H4(103); C8H11O(3608), C6H7O(1325); +- equation: C8H11O(3608) <=> H_rad(19) + C8H10O(1397) # Reaction 1329 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.243, -1.697, -0.3729, 0.01146] + - [6.566, 1.931, -0.1335, -0.04563] + - [-0.3079, 0.7054, 0.02469, -0.0497] + - [-0.2121, 0.3004, 0.0554, -8.754e-03] + - [-0.1154, 0.0882, 0.03881, -2.191e-03] + - [-0.07232, -0.02339, 0.0234, -2.661e-03] + note: |- + Reaction index: Chemkin #1330; RMG #64629 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1397); +- equation: C8H11O(3608) <=> H_rad(19) + C8H10O(1422) # Reaction 1330 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.526, -1.723, -0.4862, -0.01201] + - [7.348, 2.206, -0.1351, -0.08391] + - [-0.3539, 0.7114, 0.1318, -0.04059] + - [-0.3463, 0.1701, 0.111, 0.01024] + - [-0.1255, -7.24e-03, 0.02341, 0.01365] + - [-0.0251, -0.03184, -4.417e-03, 2.265e-03] + note: |- + Reaction index: Chemkin #1331; RMG #64631 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1422); +- equation: C8H11O(3608) <=> R1_44(40) + C7H8O(1423) # Reaction 1331 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.755, -1.813, -0.3716, 0.01881] + - [6.561, 1.906, -0.1476, -0.0492] + - [-0.3047, 0.7332, 0.01892, -0.05121] + - [-0.2081, 0.3224, 0.0522, -8.738e-03] + - [-0.1173, 0.09917, 0.03676, -2.588e-03] + - [-0.07505, -0.01873, 0.02255, -3.286e-03] + note: |- + Reaction index: Chemkin #1332; RMG #64632 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(1423); +- equation: C8H11O(3608) <=> C2H5(127) + C6H6O(1445) # Reaction 1332 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.427, -2.157, -0.5685, -0.02901] + - [6.405, 2.364, -0.03128, -0.05506] + - [-0.5041, 0.7317, 0.06885, -0.04365] + - [-0.3837, 0.2044, 0.07838, 1.913e-03] + - [-0.1664, 0.0269, 0.03075, 0.01134] + - [-0.03689, -0.01399, 2.881e-03, 1.939e-03] + note: |- + Reaction index: Chemkin #1333; RMG #64633 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C2H5(127); C8H11O(3608), C6H6O(1445); +- equation: C8H11O(3608) <=> C3H6(177) + CdCCdCCJdO(406) # Reaction 1333 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.612, -0.5518, -0.5775, -0.06059] + - [4.496, 1.571, 0.09513, -0.05127] + - [-0.03916, 0.4496, 0.1154, -0.01921] + - [-0.1075, 0.1594, 0.07643, 4.721e-04] + - [-0.1076, 7.199e-03, 0.03646, 0.0121] + - [-0.049, -0.03499, 9.533e-03, 8.78e-03] + note: |- + Reaction index: Chemkin #1334; RMG #64943 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), CdCCdCCJdO(406); +- equation: C8H11O(1346) <=> C3H6(177) + CdCCdCCJdO(406) # Reaction 1334 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.799, -0.01494, -0.3845, -0.02559] + - [4.271, 1.156, 0.0327, -0.03233] + - [0.01505, 0.4935, 0.08645, -0.02665] + - [-0.1312, 0.1386, 0.06352, -3.16e-03] + - [-0.1032, -4.439e-03, 0.0302, 9.209e-03] + - [-0.03075, -0.0275, 0.01171, 6.953e-03] + note: |- + Reaction index: Chemkin #1335; RMG #64970 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), CdCCdCCJdO(406); +- equation: C6H7O3(2382) <=> O2(16) + C6H7O(1786) # Reaction 1335 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.36, 0.03601, -0.3931, -0.0138] + - [2.163, 1.434, 0.03329, -0.07677] + - [-0.3059, 0.2894, 0.1477, -7.939e-03] + - [-0.138, 0.08212, 0.07033, 0.01324] + - [-0.05302, 7.016e-03, 0.02163, 0.01285] + - [-0.01366, -0.03321, -3.765e-04, 8.773e-03] + note: |- + Reaction index: Chemkin #1336; RMG #65626 + PDep reaction: PDepNetwork #807 + Flux pairs: C6H7O3(2382), O2(16); C6H7O3(2382), C6H7O(1786); +- equation: C6H7O3(2382) <=> C6H7O3(1959) # Reaction 1336 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.891, 1.713, -0.3397, -2.982e-03] + - [0.4842, 1.515, -0.03229, -0.07475] + - [-0.6754, 0.47, 0.1115, -0.02112] + - [-0.3193, 0.1392, 0.07386, 5.441e-03] + - [-0.1158, 2.281e-03, 0.03624, 0.01055] + - [-0.01015, -0.04667, 0.01076, 9.363e-03] + note: |- + Reaction index: Chemkin #1337; RMG #65583 + PDep reaction: PDepNetwork #807 + Flux pairs: C6H7O3(2382), C6H7O3(1959); +- equation: C6H7O3(2382) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 1337 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.614, 0.6597, -0.456, -0.04547] + - [4.75, 0.9817, 0.1926, -0.05497] + - [0.02523, 0.167, 0.1262, 0.02339] + - [-0.05707, 0.08462, 0.04509, 0.01782] + - [-0.03021, 0.0112, 0.01257, 8.515e-03] + - [-1.802e-03, -0.02971, -5.031e-03, 4.791e-03] + note: |- + Reaction index: Chemkin #1338; RMG #65625 + PDep reaction: PDepNetwork #807 + Flux pairs: C6H7O3(2382), hydroperoxyl(17); C6H7O3(2382), C6H6O(1445); +- equation: OH(18) + 2BF_radical_0(2) <=> H2O(27) + C8H10O(1374) # Reaction 1338 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1339; RMG #66790 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), C8H10O(1374); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1374) # Reaction 1339 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 1.083} + note: |- + Reaction index: Chemkin #1340; RMG #66794 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1374); OH(18), H2O(27); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: OH(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1397) # Reaction 1340 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1341; RMG #66889 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(1397); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1397) # Reaction 1341 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1342; RMG #66890 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1397); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C7H13O(10279) <=> H2O(27) + C7H12O(3335) # Reaction 1342 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1343; RMG #66900 + Template reaction: Disproportionation + Flux pairs: OH(18), H2O(27); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +- equation: C8H10O(1890) <=> C8H10O(1422) # Reaction 1343 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.19, -0.1004, -0.4382, 0.08041] + - [22.37, 1.597, -8.693e-03, -0.04251] + - [-1.506, 0.3838, 0.134, -0.0178] + - [-0.646, -0.01988, 0.06331, -8.105e-04] + - [-0.1859, -7.634e-03, -3.97e-03, -2.704e-03] + - [-0.06794, 0.04735, -0.01644, -3.026e-03] + note: |- + Reaction index: Chemkin #1344; RMG #67424 + PDep reaction: PDepNetwork #909 + Flux pairs: C8H10O(1890), C8H10O(1422); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1890) # Reaction 1344 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.16, -0.4229, -0.2146, -0.05809] + - [21.54, 0.294, 0.1243, 0.01121] + - [0.3447, 0.06537, 0.04229, 0.01741] + - [0.01, 0.01271, 0.01139, 7.745e-03] + - [-0.01694, -1.002e-03, 1.167e-03, 2.258e-03] + - [-7.547e-03, -2.85e-03, -1.215e-03, 1.178e-04] + note: |- + Reaction index: Chemkin #1345; RMG #23477 + PDep reaction: PDepNetwork #263 + Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1890) # Reaction 1345 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.96, 0.6372, -0.3689, -0.04435] + - [19.06, 1.234, 0.1782, -0.03406] + - [-0.7278, 0.1106, 0.1221, 0.02095] + - [-0.2962, -0.101, 4.684e-03, 0.02101] + - [-0.08467, -0.02762, -0.01849, 1.06e-03] + - [-0.04835, 0.01849, -1.32e-03, -3.291e-03] + note: |- + Reaction index: Chemkin #1346; RMG #23780 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); +- equation: C8H10O(1374) <=> C8H10O(1890) # Reaction 1346 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.97, 0.3649, -0.5836, 0.07401] + - [23.84, 1.351, 0.09843, -0.07471] + - [-1.266, 0.2534, 0.1289, -7.041e-03] + - [-0.5414, 0.03716, 0.02208, 1.488e-03] + - [-0.194, 0.08863, -0.02058, -9.019e-03] + - [-0.09625, 0.09014, -0.01187, -6.678e-03] + note: |- + Reaction index: Chemkin #1347; RMG #44879 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(1890); +- equation: C8H10O(1890) <=> C8H10O(1397) # Reaction 1347 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.195, 0.1827, -0.02919, 7.436e-03] + - [9.307, 0.3289, -0.05083, 0.01267] + - [-0.4053, 0.2513, -0.03056, 5.529e-03] + - [-0.3069, 0.1595, -8.078e-03, -7.839e-04] + - [-0.2087, 0.08309, 6.281e-03, -3.57e-03] + - [-0.1295, 0.03426, 9.778e-03, -2.968e-03] + note: |- + Reaction index: Chemkin #1348; RMG #67425 + PDep reaction: PDepNetwork #909 + Flux pairs: C8H10O(1890), C8H10O(1397); +- equation: C8H10O(8037) <=> C8H10O(1890) # Reaction 1348 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.462, -0.3274, -0.2664, -0.03861] + - [8.902, 0.7188, 0.06892, 1.982e-03] + - [-0.437, 0.2409, -0.01342, 0.02679] + - [-0.4021, 0.1704, -3.819e-03, 1.795e-03] + - [-0.2304, 0.1003, 0.01596, -2.852e-03] + - [-0.1149, 0.03165, 0.0125, -1.277e-03] + note: |- + Reaction index: Chemkin #1349; RMG #45285 + PDep reaction: PDepNetwork #492 + Flux pairs: C8H10O(8037), C8H10O(1890); +- equation: C8H10O(1884) <=> C8H10O(1890) # Reaction 1349 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.18, 1.297, -0.2888, 0.05105] + - [-1.698, 1.264, -0.02747, -0.04568] + - [-1.283, 0.4169, 0.08713, -0.02159] + - [-0.6218, 0.08341, 0.04562, -3.504e-03] + - [-0.2161, 0.03705, -2.345e-03, -1.92e-03] + - [-0.0744, 0.04158, -0.01176, -2.142e-03] + note: |- + Reaction index: Chemkin #1350; RMG #47789 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(1890); +- equation: O2(16) + CdCCdCCJdO(406) <=> C5H5O3(3170) # Reaction 1350 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.71, 1.248, -0.1908, -0.01647] + - [-1.093, 0.6621, 0.09093, -0.0271] + - [-0.3475, 0.1006, 0.06649, 0.01373] + - [-0.1083, -6.429e-03, 0.01864, 0.01132] + - [-7.653e-04, -0.03494, -4.142e-03, 4.913e-03] + - [0.02693, -0.02417, -0.01045, -1.318e-04] + note: |- + Reaction index: Chemkin #1351; RMG #39771 + PDep reaction: PDepNetwork #213 + Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); +- equation: O2(16) + CdCCdCCJdO(406) <=> C5H5O3(3170) # Reaction 1351 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.71, 1.25, -0.1911, -0.01647] + - [-1.091, 0.6598, 0.09162, -0.02724] + - [-0.3453, 0.09892, 0.06596, 0.01398] + - [-0.1091, -5.619e-03, 0.0186, 0.01125] + - [-2.169e-03, -0.03384, -3.882e-03, 4.827e-03] + - [0.02689, -0.02422, -0.0104, -1.176e-04] + note: |- + Reaction index: Chemkin #1352; RMG #43810 + PDep reaction: PDepNetwork #212 + Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); +- equation: C6H10(2733) <=> C#CCCCC(1348) # Reaction 1352 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.387, 1.364, -0.1913, -0.01807] + - [1.423, 0.7332, 0.0757, -0.0211] + - [-0.3249, 0.1006, 0.03488, 0.0191] + - [-0.1603, 0.05592, -2.031e-03, 9.588e-03] + - [-0.08369, 0.03923, -8.729e-03, 2.71e-03] + - [-0.02444, 0.01746, -0.01094, -6.898e-04] + note: |- + Reaction index: Chemkin #1353; RMG #68522 + PDep reaction: PDepNetwork #912 + Flux pairs: C6H10(2733), C#CCCCC(1348); +- equation: C8H11O(14) <=> C8H11O(3731) # Reaction 1353 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.8087, 0.3157, -0.7812, -0.02764] + - [9.541, 1.682, 0.0398, -0.06397] + - [-0.609, 0.6869, 0.1085, -0.05647] + - [-0.4053, 0.3531, 0.08626, -0.01523] + - [-0.2087, 0.08374, 0.04095, 8.028e-03] + - [-0.09699, -0.03525, 0.0167, 8.649e-03] + note: |- + Reaction index: Chemkin #1354; RMG #21379 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(3731); +- equation: C8H11O(1346) <=> C8H11O(3731) # Reaction 1354 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.35, 1.066, -0.6121, -0.02946] + - [3.984, 1.485, 0.02529, -0.06009] + - [-0.4432, 0.4885, 0.07563, -0.03079] + - [-0.2686, 0.2498, 0.06715, -0.01875] + - [-0.1274, 0.05346, 0.04552, 2.149e-03] + - [-0.04825, -0.03299, 0.02005, 8.579e-03] + note: |- + Reaction index: Chemkin #1355; RMG #64091 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(3731); +- equation: C8H11O(3731) <=> 2BF_radical_0(2) # Reaction 1355 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.01, -0.03938, -1.106, -0.07698] + - [11.54, 1.883, 0.1642, -0.07575] + - [-0.4909, 0.7283, 0.2028, -0.04934] + - [-0.3463, 0.3723, 0.1212, -8.673e-03] + - [-0.123, 0.06331, 0.03932, 0.01298] + - [-0.06183, -0.05712, 9.541e-03, 0.01239] + note: |- + Reaction index: Chemkin #1356; RMG #70243 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), 2BF_radical_0(2); +- equation: C8H11O(3731) <=> 2BF_radical_1(4) # Reaction 1356 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.96, 0.1422, -0.9105, -0.06892] + - [9.87, 1.885, 0.156, -0.03665] + - [-0.5241, 0.6171, 0.09937, -0.05053] + - [-0.3025, 0.357, 0.08989, -0.01602] + - [-0.1767, 0.09986, 0.04833, 0.0108] + - [-0.1058, -0.03724, 0.01655, 9.483e-03] + note: |- + Reaction index: Chemkin #1357; RMG #70244 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), 2BF_radical_1(4); +- equation: C8H11O(3731) <=> 2BF_radical_2(6) # Reaction 1357 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.918, -0.7738, -0.6711, 0.01016] + - [10.15, 1.923, -0.1222, -0.05314] + - [-0.6275, 0.8438, 0.03911, -0.06268] + - [-0.3497, 0.4308, 0.06122, -0.01587] + - [-0.1425, 0.1322, 0.03713, -4.547e-04] + - [-0.07547, -0.01704, 0.02155, 8.215e-07] + note: |- + Reaction index: Chemkin #1358; RMG #70245 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), 2BF_radical_2(6); +- equation: C8H11O(3731) <=> 2BF_radical_3(8) # Reaction 1358 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.118, -0.9468, -0.8574, -0.03746] + - [10.4, 2.307, -0.06103, -0.06271] + - [-0.5465, 0.8128, 0.1235, -0.05964] + - [-0.2136, 0.3027, 0.1093, -8.81e-03] + - [-0.06526, 0.05395, 0.03032, 0.01514] + - [-0.07391, -0.02091, 3.502e-04, 8.162e-03] + note: |- + Reaction index: Chemkin #1359; RMG #70246 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), 2BF_radical_3(8); +- equation: C8H11O(10) <=> C8H11O(3731) # Reaction 1359 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.846, 0.897, -0.821, -0.1041] + - [11.29, 1.693, 0.1578, -0.03918] + - [-0.6211, 0.5687, 0.1759, -0.01903] + - [-0.3491, 0.2634, 0.1025, 5.004e-03] + - [-0.06869, 0.04457, 0.02928, 9.074e-03] + - [-0.03937, -0.04252, 5.579e-03, 6.273e-03] + note: |- + Reaction index: Chemkin #1360; RMG #64465 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(3731); +- equation: C8H11O(12) <=> C8H11O(3731) # Reaction 1360 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.94, 1.223, -0.9365, -0.1577] + - [9.586, 1.431, 0.2993, -0.01315] + - [-0.3165, 0.3636, 0.08962, -8.626e-03] + - [-0.2652, 0.2697, 0.09113, -3.138e-04] + - [-0.1978, 0.08705, 0.05443, 0.01216] + - [-0.1155, -0.0265, 0.0128, 8.955e-03] + note: |- + Reaction index: Chemkin #1361; RMG #64486 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C8H11O(3731); +- equation: C8H11O(3731) <=> C8H11O(1442) # Reaction 1361 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.29, -1.06, -0.7647, 0.0161] + - [11.23, 2.059, -0.08177, -0.06885] + - [-0.2548, 0.8718, 0.04585, -0.06505] + - [-0.2854, 0.4526, 0.06208, -0.01978] + - [-0.183, 0.1372, 0.04005, 2.116e-03] + - [-0.1115, -0.01804, 0.0233, 2.939e-03] + note: |- + Reaction index: Chemkin #1362; RMG #70249 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C8H11O(1442); +- equation: C8H11O(3731) <=> C8H11O(1433) # Reaction 1362 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.033, -1.288, -0.9247, -0.04579] + - [9.925, 2.157, -0.03993, -0.05723] + - [-0.6958, 0.9268, 0.08018, -0.05694] + - [-0.3305, 0.4854, 0.08593, -0.01408] + - [-0.1359, 0.129, 0.04141, 3.327e-03] + - [-0.08856, -0.03502, 0.01789, 2.492e-03] + note: |- + Reaction index: Chemkin #1363; RMG #70250 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C8H11O(1433); +- equation: C8H11O(3731) <=> C3H6(177) + C5H5O(1326) # Reaction 1363 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.136, -1.602, -0.8889, -0.07426] + - [10.56, 1.952, 0.1811, -0.0395] + - [-0.47, 0.5711, 0.1238, -0.04851] + - [-0.201, 0.3067, 0.1026, -9.682e-03] + - [-0.06301, 0.06985, 0.04836, 0.01479] + - [-0.05836, -0.04698, 0.01266, 0.01101] + note: |- + Reaction index: Chemkin #1364; RMG #70254 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C3H6(177); C8H11O(3731), C5H5O(1326); +- equation: C8H11O(1730) <=> C8H11O(3731) # Reaction 1364 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.807, 1.335, -0.5535, -0.045] + - [3.035, 1.559, 0.08261, -0.05033] + - [-0.5734, 0.4852, 0.09898, -0.01514] + - [-0.2515, 0.2237, 0.06962, -8.417e-03] + - [-0.0646, 0.03244, 0.03837, 5.935e-03] + - [-0.02277, -0.04462, 0.01271, 8.117e-03] + note: |- + Reaction index: Chemkin #1365; RMG #64570 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(3731); +- equation: C8H11O(3608) <=> C8H11O(3731) # Reaction 1365 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.23, 1.766, -0.4369, -5.343e-03] + - [3.115, 0.951, -0.03091, -0.04412] + - [-0.3508, 0.443, 0.03125, -0.0373] + - [-0.2637, 0.2281, 0.05113, -0.02708] + - [-0.1177, 0.05433, 0.04504, -1.608e-03] + - [-0.03245, -0.01696, 0.02518, 8.909e-03] + note: |- + Reaction index: Chemkin #1366; RMG #64598 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(3731); +- equation: C8H11O(3731) <=> H_rad(19) + C8H10O(1374) # Reaction 1366 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.76, -1.396, -0.9571, -0.09264] + - [12.86, 1.833, 0.1519, -0.0632] + - [0.1442, 0.5469, 0.2099, -0.04768] + - [-0.145, 0.322, 0.1511, 8.212e-03] + - [-0.1092, 0.06156, 0.04088, 0.02477] + - [-0.09172, -0.06374, -3.909e-03, 0.01285] + note: |- + Reaction index: Chemkin #1367; RMG #70251 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1374); +- equation: C8H11O(3731) <=> C2H4(103) + C6H7O(1325) # Reaction 1367 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.22, -1.603, -1.066, -0.09444] + - [13.23, 1.908, 0.2244, -0.07434] + - [-0.02202, 0.6311, 0.2397, -0.03129] + - [-0.168, 0.3093, 0.1255, 4.444e-03] + - [-0.1002, 0.04419, 0.03149, 0.01537] + - [-0.0866, -0.0597, 2.517e-03, 0.01276] + note: |- + Reaction index: Chemkin #1368; RMG #70252 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C2H4(103); C8H11O(3731), C6H7O(1325); +- equation: C8H11O(3731) <=> H_rad(19) + C8H10O(1397) # Reaction 1368 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.66, -2.188, -0.6714, -6.303e-03] + - [11.89, 2.089, -0.07818, -0.06167] + - [-0.1662, 0.762, 0.0949, -0.06344] + - [-0.1587, 0.3382, 0.09213, -0.01131] + - [-0.09252, 0.07675, 0.04761, 2.096e-03] + - [-0.08843, -0.04096, 0.02361, 2.8e-03] + note: |- + Reaction index: Chemkin #1369; RMG #70253 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1397); +- equation: C8H11O(3731) <=> H_rad(19) + C8H10O(1422) # Reaction 1369 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.87, -2.197, -0.7836, -0.03406] + - [12.63, 2.368, -0.06326, -0.1002] + - [-0.232, 0.7433, 0.2075, -0.04714] + - [-0.2876, 0.194, 0.1354, 0.01242] + - [-0.1026, -7.572e-03, 0.0218, 0.01633] + - [-0.04819, -0.03588, -4.973e-03, 4.38e-03] + note: |- + Reaction index: Chemkin #1370; RMG #70255 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1422); +- equation: C8H11O(3731) <=> R1_44(40) + C7H8O(1423) # Reaction 1370 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.219, -2.302, -0.6736, 5.537e-04] + - [11.89, 2.076, -0.09496, -0.06582] + - [-0.1501, 0.7879, 0.08836, -0.065] + - [-0.1486, 0.3552, 0.08957, -0.0117] + - [-0.08917, 0.0829, 0.04649, 1.572e-03] + - [-0.08739, -0.03943, 0.02362, 2.056e-03] + note: |- + Reaction index: Chemkin #1371; RMG #70256 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(1423); +- equation: C8H11O(3731) <=> C2H5(127) + C6H6O(1445) # Reaction 1371 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.892, -2.607, -0.8637, -0.05032] + - [11.74, 2.538, 0.02188, -0.07232] + - [-0.3607, 0.7573, 0.1407, -0.05257] + - [-0.3184, 0.2204, 0.1119, 2.858e-03] + - [-0.1265, 0.01155, 0.03277, 0.01476] + - [-0.04824, -0.02932, 1.896e-03, 4.16e-03] + note: |- + Reaction index: Chemkin #1372; RMG #70257 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C2H5(127); C8H11O(3731), C6H6O(1445); +- equation: C8H11O(14) <=> R1_44(40) + C7H8O(7420) # Reaction 1372 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.361, -0.7694, -0.7716, -0.05677] + - [13.13, 1.484, 0.1256, -0.06817] + - [0.04401, 0.4939, 0.1853, -0.03489] + - [-0.1987, 0.2373, 0.1019, 7.4e-03] + - [-0.1841, 0.0436, 0.02898, 0.0135] + - [-0.1239, -0.03844, 5.582e-03, 9.994e-03] + note: |- + Reaction index: Chemkin #1373; RMG #41295 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(7420); +- equation: C8H11O(3608) <=> R1_44(40) + C7H8O(7420) # Reaction 1373 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.3648, 0.3984, -0.4916, -0.01773] + - [8.384, 0.6503, 0.06392, -0.0501] + - [0.335, 0.3852, 0.1131, -0.03446] + - [-0.1297, 0.236, 0.07713, -6.805e-03] + - [-0.1265, 0.05025, 0.03469, 0.01121] + - [-0.05776, -0.02917, 0.01177, 0.0144] + note: |- + Reaction index: Chemkin #1374; RMG #64905 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(7420); +- equation: C8H11O(1346) <=> R1_44(40) + C7H8O(7420) # Reaction 1374 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1624, 0.1082, -0.6318, -0.06042] + - [8.765, 0.8589, 0.148, -0.03685] + - [0.3033, 0.3661, 0.1134, -0.02589] + - [-0.1301, 0.2583, 0.0863, -4.806e-03] + - [-0.1388, 0.05467, 0.03748, 0.01218] + - [-0.07285, -0.03716, 7.586e-03, 0.01302] + note: |- + Reaction index: Chemkin #1375; RMG #65082 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(7420); +- equation: 2BF_radical_0(2) <=> R1_44(40) + C7H8O(7420) # Reaction 1375 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.68, -1.014, -0.971, -0.1203] + - [20.27, 1.71, 0.2777, -0.05536] + - [-0.071, 0.5339, 0.2341, -3.955e-03] + - [-0.2217, 0.2667, 0.1095, 0.01467] + - [-0.113, 0.03247, 0.02332, 0.01221] + - [-0.0771, -0.06504, -2.744e-03, 9.826e-03] + note: |- + Reaction index: Chemkin #1376; RMG #69849 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(7420); +- equation: 2BF_radical_1(4) <=> R1_44(40) + C7H8O(7420) # Reaction 1376 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.24, -0.7389, -0.8531, -0.1325] + - [20.08, 1.72, 0.2767, -0.03095] + - [0.09614, 0.3813, 0.1704, -2.507e-03] + - [-0.1143, 0.2047, 0.09984, 0.01577] + - [-0.1393, 0.04721, 0.03283, 0.016] + - [-0.1154, -0.04309, 6.231e-04, 8.517e-03] + note: |- + Reaction index: Chemkin #1377; RMG #69877 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(7420); +- equation: 2BF_radical_2(6) <=> R1_44(40) + C7H8O(7420) # Reaction 1377 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.46, -1.473, -0.6197, -0.03807] + - [19.63, 1.846, -0.01368, -0.05464] + - [-0.1327, 0.6472, 0.1165, -0.03836] + - [-0.2139, 0.2788, 0.08481, 2.925e-03] + - [-0.1201, 0.0578, 0.03633, -1.404e-04] + - [-0.08124, -0.04456, 0.01561, -5.507e-05] + note: |- + Reaction index: Chemkin #1378; RMG #69905 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(7420); +- equation: 2BF_radical_3(8) <=> R1_44(40) + C7H8O(7420) # Reaction 1378 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.13, -1.594, -0.7947, -0.09274] + - [24.65, 2.235, 0.07259, -0.06333] + - [-0.0516, 0.5534, 0.2075, -0.02298] + - [-0.03826, 0.1222, 0.1141, 0.02116] + - [-0.02996, -6.599e-03, 0.01175, 0.01518] + - [-0.08701, -0.02996, -9.942e-03, 2.392e-03] + note: |- + Reaction index: Chemkin #1379; RMG #69933 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(7420); +- equation: C8H11O(10) <=> R1_44(40) + C7H8O(7420) # Reaction 1379 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.769, -0.2826, -0.7594, -0.1318] + - [14.53, 1.412, 0.2237, -0.02803] + - [-0.02714, 0.3458, 0.2018, 0.01436] + - [-0.1298, 0.1705, 0.08975, 0.02145] + - [-0.03706, 0.03263, 0.0149, 8.247e-03] + - [-0.06267, -0.03906, -4.003e-03, 5.325e-03] + note: |- + Reaction index: Chemkin #1380; RMG #69961 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(7420); +- equation: C8H11O(12) <=> R1_44(40) + C7H8O(7420) # Reaction 1380 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.516, 0.1587, -0.8012, -0.184] + - [13.35, 0.9518, 0.3177, 0.02146] + - [0.3737, 0.2211, 0.08877, 5.112e-03] + - [-0.1029, 0.2246, 0.08954, 9.793e-03] + - [-0.1904, 0.05925, 0.03912, 0.01476] + - [-0.1348, -0.03416, -2.737e-04, 8.397e-03] + note: |- + Reaction index: Chemkin #1381; RMG #69989 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(7420); +- equation: C8H11O(1442) <=> R1_44(40) + C7H8O(7420) # Reaction 1381 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.4, -1.75, -0.7196, -0.03799] + - [20.37, 1.994, 0.0306, -0.06708] + - [0.02629, 0.6811, 0.126, -0.03975] + - [-0.1926, 0.3022, 0.08788, -8.751e-04] + - [-0.1617, 0.06102, 0.03965, 2.368e-03] + - [-0.1159, -0.04735, 0.0173, 2.646e-03] + note: |- + Reaction index: Chemkin #1382; RMG #70017 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(7420); +- equation: C8H11O(1433) <=> R1_44(40) + C7H8O(7420) # Reaction 1382 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.11, -1.953, -0.8602, -0.09642] + - [19.14, 2.065, 0.07055, -0.05497] + - [-0.1428, 0.7175, 0.1546, -0.0305] + - [-0.1649, 0.3301, 0.1076, 5.219e-03] + - [-0.09827, 0.05612, 0.03958, 3.23e-03] + - [-0.08906, -0.06049, 0.01136, 2.076e-03] + note: |- + Reaction index: Chemkin #1383; RMG #70045 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(7420); +- equation: C3H6(177) + C5H5O(1326) <=> R1_44(40) + C7H8O(7420) # Reaction 1383 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.87, -2.406, -0.7589, -0.1255] + - [18.41, 1.655, 0.2859, -0.01483] + - [0.2575, 0.2896, 0.1587, -2.042e-03] + - [0.02877, 0.1566, 0.09115, 0.02172] + - [-0.02162, 0.02437, 0.02085, 0.01575] + - [-0.06256, -0.04712, -6.87e-03, 5.848e-03] + note: |- + Reaction index: Chemkin #1384; RMG #70073 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C7H8O(7420); C3H6(177), R1_44(40); +- equation: C8H11O(1730) <=> R1_44(40) + C7H8O(7420) # Reaction 1384 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.305, 0.4318, -0.5607, -0.08639] + - [7.804, 0.8876, 0.1969, -0.01787] + - [0.2429, 0.2883, 0.1155, -1.509e-05] + - [-0.04999, 0.1845, 0.07668, 8.92e-03] + - [-0.04452, 0.02024, 0.02405, 0.01249] + - [-0.0384, -0.04409, -2.89e-03, 8.495e-03] + note: |- + Reaction index: Chemkin #1385; RMG #70101 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(7420); +- equation: C8H11O(3731) <=> R1_44(40) + C7H8O(7420) # Reaction 1385 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.7934, 1.152, -0.29, -0.01695] + - [10.22, 0.2535, 0.04562, -0.01601] + - [-0.07532, 0.1992, 0.04504, -0.01974] + - [-0.1578, 0.1326, 0.03346, -0.01059] + - [-0.07889, 0.03538, 0.01845, 3.115e-03] + - [-0.02939, -4.146e-03, 9.508e-03, 6.318e-03] + note: |- + Reaction index: Chemkin #1386; RMG #70190 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(7420); +- equation: C8H11O(14) <=> C8H11O(7414) # Reaction 1386 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.173, -0.6317, -1.004, -0.02731] + - [9.478, 2.006, 0.08977, -0.07813] + - [-0.5403, 0.7307, 0.1269, -0.04729] + - [-0.4052, 0.427, 0.08392, -0.01731] + - [-0.2927, 0.1432, 0.04015, 3.672e-03] + - [-0.1652, -0.01438, 0.01742, 6.653e-03] + note: |- + Reaction index: Chemkin #1387; RMG #41289 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(7414); +- equation: C8H11O(3608) <=> C8H11O(7414) # Reaction 1387 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.754, 0.6828, -0.6591, 4.162e-04] + - [3.122, 1.432, -0.01156, -0.06989] + - [-0.3323, 0.59, 0.06789, -0.03904] + - [-0.2941, 0.3233, 0.06739, -0.02753] + - [-0.2132, 0.1038, 0.0507, -1.352e-03] + - [-0.1013, -9.901e-03, 0.02747, 8.545e-03] + note: |- + Reaction index: Chemkin #1388; RMG #64899 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(7414); +- equation: C8H11O(1346) <=> C8H11O(7414) # Reaction 1388 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.934, 0.03342, -0.8281, -0.02627] + - [3.952, 1.906, 0.0504, -0.07932] + - [-0.4234, 0.6072, 0.09942, -0.03089] + - [-0.2939, 0.3442, 0.07555, -0.02152] + - [-0.2205, 0.1078, 0.04942, 1.35e-04] + - [-0.1156, -0.02197, 0.02285, 7.459e-03] + note: |- + Reaction index: Chemkin #1389; RMG #65076 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(7414); +- equation: 2BF_radical_0(2) <=> C8H11O(7414) # Reaction 1389 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.1, -0.8378, -1.238, -0.07697] + - [16.98, 2.24, 0.2477, -0.07296] + - [-0.5642, 0.7715, 0.194, -0.03093] + - [-0.4261, 0.4493, 0.1048, -0.01024] + - [-0.237, 0.1249, 0.0392, 5.507e-03] + - [-0.1301, -0.03761, 0.01276, 6.874e-03] + note: |- + Reaction index: Chemkin #1390; RMG #69843 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C8H11O(7414); +- equation: 2BF_radical_1(4) <=> C8H11O(7414) # Reaction 1390 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.12, -0.7498, -1.133, -0.09214] + - [16.52, 2.314, 0.2547, -0.05786] + - [-0.5261, 0.6666, 0.143, -0.01609] + - [-0.3616, 0.4299, 0.09049, -9.007e-03] + - [-0.2764, 0.1729, 0.04607, 4.41e-03] + - [-0.1712, -7.432e-03, 0.01572, 5.346e-03] + note: |- + Reaction index: Chemkin #1391; RMG #69871 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), C8H11O(7414); +- equation: 2BF_radical_2(6) <=> C8H11O(7414) # Reaction 1391 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.31, -1.516, -0.809, -0.01422] + - [16.13, 2.224, 3.181e-03, -0.04741] + - [-0.6659, 0.8362, 0.07048, -0.03019] + - [-0.4165, 0.4729, 0.05619, -5.241e-03] + - [-0.2509, 0.1853, 0.02741, -2.325e-03] + - [-0.145, 8.552e-03, 0.01312, -3.486e-03] + note: |- + Reaction index: Chemkin #1392; RMG #69899 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), C8H11O(7414); +- equation: 2BF_radical_3(8) <=> C8H11O(7414) # Reaction 1392 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.13, -1.668, -0.9879, -0.06271] + - [21.31, 2.589, 0.06101, -0.05192] + - [-0.5841, 0.8052, 0.1435, -0.02913] + - [-0.2905, 0.359, 0.1047, -5.003e-03] + - [-0.1797, 0.113, 0.02766, 9.884e-03] + - [-0.1431, 2.34e-03, -4.227e-03, 5.542e-03] + note: |- + Reaction index: Chemkin #1393; RMG #69927 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), C8H11O(7414); +- equation: C8H11O(10) <=> C8H11O(7414) # Reaction 1393 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.251, 0.06199, -1.04, -0.111] + - [11.14, 2.036, 0.2114, -0.0529] + - [-0.5796, 0.613, 0.1871, -0.01356] + - [-0.3555, 0.3438, 0.1035, -1.74e-03] + - [-0.1597, 0.1052, 0.03705, 4.013e-03] + - [-0.1067, -0.02559, 0.01164, 5.14e-03] + note: |- + Reaction index: Chemkin #1394; RMG #69955 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(7414); +- equation: C8H11O(12) <=> C8H11O(7414) # Reaction 1394 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.322, 0.3048, -1.16, -0.1544] + - [9.488, 1.801, 0.3313, -0.03403] + - [-0.2804, 0.4406, 0.1094, -9.613e-03] + - [-0.274, 0.3494, 0.09832, -5.9e-03] + - [-0.2845, 0.141, 0.06049, 7.488e-03] + - [-0.1803, -0.01122, 0.0179, 7.246e-03] + note: |- + Reaction index: Chemkin #1395; RMG #69983 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C8H11O(7414); +- equation: C8H11O(1442) <=> C8H11O(7414) # Reaction 1395 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.21, -1.81, -0.9032, -7.85e-03] + - [16.89, 2.354, 0.04385, -0.06241] + - [-0.504, 0.8622, 0.07811, -0.03266] + - [-0.3934, 0.4934, 0.05763, -9.27e-03] + - [-0.2918, 0.1894, 0.03049, 1.836e-04] + - [-0.1799, 7.255e-03, 0.01493, -5.721e-04] + note: |- + Reaction index: Chemkin #1396; RMG #70011 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), C8H11O(7414); +- equation: C8H11O(1433) <=> C8H11O(7414) # Reaction 1396 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.01, -2.023, -1.06, -0.06933] + - [15.65, 2.457, 0.084, -0.05065] + - [-0.6687, 0.9174, 0.1078, -0.02532] + - [-0.3632, 0.5276, 0.07869, -4.529e-03] + - [-0.2274, 0.1828, 0.03121, 9.4e-04] + - [-0.1519, -8.953e-03, 9.698e-03, -1.109e-03] + note: |- + Reaction index: Chemkin #1397; RMG #70039 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), C8H11O(7414); +- equation: C3H6(177) + C5H5O(1326) <=> C8H11O(7414) # Reaction 1397 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.09, -2.253, -1.037, -0.09883] + - [14.75, 2.383, 0.285, -0.0409] + - [-0.388, 0.5951, 0.1392, -0.02329] + - [-0.216, 0.3656, 0.09748, -6.486e-03] + - [-0.145, 0.1214, 0.04591, 8.857e-03] + - [-0.1074, -0.03353, 0.01092, 6.525e-03] + note: |- + Reaction index: Chemkin #1398; RMG #70067 + PDep reaction: PDepNetwork #139 + Flux pairs: C3H6(177), C8H11O(7414); C5H5O(1326), C8H11O(7414); +- equation: C8H11O(1730) <=> C8H11O(7414) # Reaction 1398 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.394, 0.3051, -0.7683, -0.04185] + - [2.998, 1.977, 0.1093, -0.0683] + - [-0.5617, 0.6075, 0.1234, -0.01639] + - [-0.287, 0.3285, 0.07963, -0.01301] + - [-0.1684, 0.09804, 0.04403, 2.383e-03] + - [-0.09914, -0.02505, 0.01705, 6.314e-03] + note: |- + Reaction index: Chemkin #1399; RMG #70095 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(7414); +- equation: C8H11O(3731) <=> C8H11O(7414) # Reaction 1399 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.412, 1.189, -0.355, 0.03426] + - [1.307, 1.18, -0.1538, -0.06713] + - [-0.4914, 0.505, 0.02132, -0.04164] + - [-0.3018, 0.241, 0.03571, -0.01746] + - [-0.1521, 0.08079, 0.03619, -5.452e-03] + - [-0.05824, 7.291e-04, 0.0242, 3.822e-03] + note: |- + Reaction index: Chemkin #1400; RMG #70209 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C8H11O(7414); +- equation: OH(18) + C3H3(149) <=> CH2O(86) + hcch(101) # Reaction 1400 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1401; RMG #1000 + Library reaction: CurranPentane + Flux pairs: C3H3(149), hcch(101); OH(18), CH2O(86); +- equation: OH(18) + C3H3(149) <=> CO(108) + C2H4(103) # Reaction 1401 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1402; RMG #1002 + Library reaction: CurranPentane + Flux pairs: C3H3(149), C2H4(103); OH(18), CO(108); +- equation: C5H5O(1326) <=> CHCHO(145) + C3H3(149) # Reaction 1402 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.22, 1.272, -0.3722, -0.1077] + - [32.87, 0.207, 0.1115, 0.03681] + - [0.2268, -3.045e-03, 7.396e-05, 4.23e-05] + - [0.2557, 0.02992, 5.622e-03, -7.621e-03] + - [0.1062, 0.01867, 6.313e-03, -1.078e-03] + - [-0.03146, 8.963e-03, 5.063e-03, 2.274e-03] + note: |- + Reaction index: Chemkin #1403; RMG #11735 + PDep reaction: PDepNetwork #40 + Flux pairs: C5H5O(1326), CHCHO(145); C5H5O(1326), C3H3(149); +- equation: C5H5O(1347) <=> CHCHO(145) + C3H3(149) # Reaction 1403 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.12, 1.73, -0.1542, -0.05638] + - [24.69, 0.1134, 0.0598, 0.01688] + - [-0.2907, 0.02263, 0.01511, 7.403e-03] + - [-0.2393, 0.02545, 0.01387, 4.51e-03] + - [-0.1216, 0.02085, 0.01108, 3.303e-03] + - [-0.02826, 6.39e-03, 3.631e-03, 1.336e-03] + note: |- + Reaction index: Chemkin #1404; RMG #12510 + PDep reaction: PDepNetwork #119 + Flux pairs: C5H5O(1347), CHCHO(145); C5H5O(1347), C3H3(149); +- equation: C5H5O(2020) <=> CHCHO(145) + C3H3(149) # Reaction 1404 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.84, 1.652, -0.16, -0.034] + - [23.02, 0.2431, 0.08168, -7.25e-03] + - [-0.1155, 6.136e-03, 0.01479, 9.563e-03] + - [-0.03831, 6.978e-03, 7.073e-03, 5.553e-03] + - [-0.06595, 0.01519, 7.287e-03, 2.166e-03] + - [-0.05433, 5.649e-03, 2.672e-03, 5.645e-04] + note: |- + Reaction index: Chemkin #1405; RMG #15185 + PDep reaction: PDepNetwork #127 + Flux pairs: C5H5O(2020), CHCHO(145); C5H5O(2020), C3H3(149); +- equation: C#CCCCC(1348) <=> C3H3(149) + NC3H7(175) # Reaction 1405 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.74, 0.1703, -0.03884, 1.661e-03] + - [23.82, 0.3122, -0.06822, 1.72e-03] + - [-0.3521, 0.2395, -0.04516, -1.616e-03] + - [-0.1853, 0.1506, -0.01956, -4.193e-03] + - [-0.09474, 0.07348, -1.117e-03, -4.471e-03] + - [-0.04085, 0.02337, 6.653e-03, -2.79e-03] + note: |- + Reaction index: Chemkin #1406; RMG #17307 + PDep reaction: PDepNetwork #192 + Flux pairs: C#CCCCC(1348), C3H3(149); C#CCCCC(1348), NC3H7(175); +- equation: CdCCdCCJdO(406) <=> CHCHO(145) + C3H3(149) # Reaction 1406 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.31, 0.7783, -0.5328, -0.08533] + - [28.51, 0.554, 0.187, -0.01394] + - [-0.4689, 0.0747, 0.05758, 0.02521] + - [-0.1445, 0.05229, 0.01773, 2.239e-03] + - [-0.07645, 0.03513, 9.755e-03, -2.088e-03] + - [-0.06405, 0.01042, 5.412e-03, 9.309e-04] + note: |- + Reaction index: Chemkin #1407; RMG #18692 + PDep reaction: PDepNetwork #211 + Flux pairs: CdCCdCCJdO(406), CHCHO(145); CdCCdCCJdO(406), C3H3(149); +- equation: C5H5O(2021) <=> CHCHO(145) + C3H3(149) # Reaction 1407 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.49, 0.8734, -0.5056, -0.09205] + - [20.02, 0.5603, 0.2053, -1.219e-03] + - [-0.5972, 0.08885, 0.0622, 0.02695] + - [-0.2846, 0.05891, 0.02076, 2.481e-03] + - [-0.1351, 0.04164, 0.01395, -8.297e-04] + - [-0.06247, 0.01384, 8.387e-03, 2.584e-03] + note: |- + Reaction index: Chemkin #1408; RMG #19826 + PDep reaction: PDepNetwork #220 + Flux pairs: C5H5O(2021), CHCHO(145); C5H5O(2021), C3H3(149); +- equation: C6H10(2733) <=> C3H3(149) + NC3H7(175) # Reaction 1408 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.958, 0.2194, -0.09339, -0.02172] + - [11.39, 0.5293, -0.07055, 5.836e-03] + - [0.1311, 0.3664, -0.04315, -3.996e-03] + - [-0.3089, 0.2096, 9.727e-04, -3.062e-03] + - [-0.2433, 0.07167, 0.0157, -3.856e-03] + - [-0.08866, -2.973e-03, 0.0132, -2.205e-03] + note: |- + Reaction index: Chemkin #1409; RMG #68644 + PDep reaction: PDepNetwork #912 + Flux pairs: C6H10(2733), C3H3(149); C6H10(2733), NC3H7(175); +- equation: C8H11O(7414) <=> R1_44(40) + C7H8O(7420) # Reaction 1409 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.19, 0.2596, -0.522, -8.269e-03] + - [21.29, 1.08, 0.1562, -0.09167] + - [-0.1052, 0.3046, 0.1345, 2.051e-03] + - [-0.2458, 0.09068, 0.06244, 0.01808] + - [-0.1422, 0.05079, 0.02014, 7.692e-03] + - [-0.0604, 5.751e-03, 5.529e-03, 4.007e-03] + note: |- + Reaction index: Chemkin #1410; RMG #71554 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(7420); +- equation: C8H11O(7414) <=> H_rad(19) + C8H10O(1374) # Reaction 1410 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.14, -2.168, -1.125, -0.09841] + - [23.89, 2.605, 0.2657, -0.11] + - [0.1334, 0.5612, 0.2449, -0.01424] + - [-0.2043, 0.2514, 0.1451, 0.02279] + - [-0.1671, 0.08509, 0.0406, 0.01666] + - [-0.1245, -0.04075, -1.989e-04, 7.514e-03] + note: |- + Reaction index: Chemkin #1411; RMG #71555 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1374); +- equation: C8H11O(7414) <=> C2H4(103) + C6H7O(1325) # Reaction 1411 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.58, -2.341, -1.242, -0.103] + - [24.28, 2.608, 0.3469, -0.1129] + - [-0.02938, 0.6474, 0.2683, -2.995e-03] + - [-0.2388, 0.2637, 0.1194, 0.01643] + - [-0.1628, 0.07445, 0.0337, 9.621e-03] + - [-0.1192, -0.03893, 6.273e-03, 7.769e-03] + note: |- + Reaction index: Chemkin #1412; RMG #71556 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), C2H4(103); C8H11O(7414), C6H7O(1325); +- equation: C8H11O(7414) <=> H_rad(19) + C8H10O(1397) # Reaction 1412 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.99, -3.042, -0.8301, -8.15e-03] + - [22.97, 2.805, 0.04805, -0.1066] + - [-0.1924, 0.807, 0.1277, -0.02904] + - [-0.2472, 0.3082, 0.07602, 7.824e-03] + - [-0.1646, 0.1215, 0.03686, -3.541e-03] + - [-0.1254, -0.01135, 0.02248, -4.613e-03] + note: |- + Reaction index: Chemkin #1413; RMG #71557 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1397); +- equation: C8H11O(7414) <=> H_rad(19) + C8H10O(1422) # Reaction 1413 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.21, -3.017, -0.9412, -0.03912] + - [23.69, 3.074, 0.06387, -0.1374] + - [-0.2643, 0.7861, 0.2295, -0.01386] + - [-0.3814, 0.1702, 0.1201, 0.02356] + - [-0.1738, 0.0339, 0.01971, 8.53e-03] + - [-0.07984, -0.01461, -2.502e-03, -1.648e-04] + note: |- + Reaction index: Chemkin #1414; RMG #71559 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1422); +- equation: C8H11O(7414) <=> R1_44(40) + C7H8O(1423) # Reaction 1414 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.53, -3.182, -0.8328, 1.159e-03] + - [22.99, 2.786, 0.02963, -0.1119] + - [-0.1751, 0.8375, 0.1236, -0.03146] + - [-0.2401, 0.3288, 0.0745, 7.913e-03] + - [-0.1638, 0.1312, 0.0348, -3.71e-03] + - [-0.1264, -6.95e-03, 0.02163, -5.165e-03] + note: |- + Reaction index: Chemkin #1415; RMG #71560 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(1423); +- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(7414) # Reaction 1415 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.643, -3.226, -0.9856, -0.07779] + - [12.03, 2.893, 0.1429, -0.06397] + - [-0.2309, 0.764, 0.1398, -0.02247] + - [-0.3147, 0.2809, 0.09606, 5.039e-03] + - [-0.2073, 0.06865, 0.03063, 9.105e-03] + - [-0.1004, -0.01283, -7.568e-04, 1.45e-03] + note: |- + Reaction index: Chemkin #1416; RMG #113868 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), C8H11O(7414); C6H6O(1445), C8H11O(7414); +- equation: C7H8O(13162) <=> C7H8O(7420) # Reaction 1416 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.68, 2.226, -0.05876, 0.01113] + - [-0.732, 0.3786, -0.07581, 6.533e-03] + - [-0.3659, 0.2571, -0.02523, -9.162e-03] + - [-0.2333, 0.1578, 1.221e-03, -0.01123] + - [-0.151, 0.09388, 5.93e-03, -5.287e-03] + - [-0.09368, 0.0523, 4.136e-03, -2.91e-04] + note: |- + Reaction index: Chemkin #1417; RMG #73114 + PDep reaction: PDepNetwork #927 + Flux pairs: C7H8O(13162), C7H8O(7420); +- equation: C8H11O(14) <=> C8H11O(8514) # Reaction 1417 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.85, -1.644, -1.216, -5.803e-03] + - [9.508, 2.47, 0.147, -0.1101] + - [-0.6068, 0.7504, 0.1716, -0.0351] + - [-0.3515, 0.4541, 0.08085, -0.01117] + - [-0.2671, 0.1932, 0.03389, -6.07e-04] + - [-0.179, 0.01301, 0.01712, 3.697e-03] + note: |- + Reaction index: Chemkin #1418; RMG #47082 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(8514); +- equation: C8H11O(3608) <=> C8H11O(8514) # Reaction 1418 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.986, -0.4634, -0.868, 0.02738] + - [3.204, 2.008, 6.34e-03, -0.1096] + - [-0.4099, 0.7023, 0.1261, -0.04048] + - [-0.2584, 0.3776, 0.07948, -0.01902] + - [-0.1937, 0.155, 0.04641, -1.128e-03] + - [-0.1185, 0.01233, 0.0267, 5.822e-03] + note: |- + Reaction index: Chemkin #1419; RMG #65038 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(8514); +- equation: C8H11O(3731) <=> C8H11O(8514) # Reaction 1419 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.372, -0.2498, -0.501, 0.05738] + - [1.709, 1.78, -0.214, -0.08503] + - [-0.5101, 0.7108, 0.05898, -0.0565] + - [-0.2572, 0.33, 0.0578, -0.01699] + - [-0.13, 0.1384, 0.03734, -2.299e-03] + - [-0.07858, 0.02729, 0.02302, 4.216e-03] + note: |- + Reaction index: Chemkin #1420; RMG #70597 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C8H11O(8514); +- equation: 2BF_radical_0(2) <=> C8H11O(8514) # Reaction 1420 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.76, -1.767, -1.443, -0.0603] + - [16.96, 2.691, 0.313, -0.09903] + - [-0.6375, 0.7668, 0.2269, -0.01621] + - [-0.3689, 0.4694, 0.0969, -7.106e-03] + - [-0.209, 0.1749, 0.03589, -8.68e-05] + - [-0.1455, -0.01201, 0.01583, 4.37e-03] + note: |- + Reaction index: Chemkin #1421; RMG #70999 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C8H11O(8514); +- equation: 2BF_radical_1(4) <=> C8H11O(8514) # Reaction 1421 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.78, -1.746, -1.336, -0.06806] + - [16.55, 2.759, 0.3117, -0.08557] + - [-0.5904, 0.6758, 0.1826, -5.361e-03] + - [-0.3072, 0.4534, 0.08697, -4.69e-03] + - [-0.25, 0.2234, 0.04028, -2.958e-04] + - [-0.187, 0.02037, 0.01592, 2.365e-03] + note: |- + Reaction index: Chemkin #1422; RMG #71045 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), C8H11O(8514); +- equation: 2BF_radical_2(6) <=> C8H11O(8514) # Reaction 1422 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.97, -2.528, -1.009, 7.359e-03] + - [16.18, 2.651, 0.07552, -0.07733] + - [-0.7176, 0.8259, 0.1197, -0.01614] + - [-0.3531, 0.4808, 0.05572, 1.86e-03] + - [-0.2188, 0.2279, 0.02253, -5.469e-03] + - [-0.158, 0.03304, 0.01348, -5.232e-03] + note: |- + Reaction index: Chemkin #1423; RMG #71091 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), C8H11O(8514); +- equation: 2BF_radical_3(8) <=> C8H11O(8514) # Reaction 1423 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.79, -2.659, -1.184, -0.04324] + - [21.34, 3.01, 0.1376, -0.0796] + - [-0.643, 0.7901, 0.1886, -0.01455] + - [-0.2316, 0.3722, 0.1021, -8.654e-04] + - [-0.1509, 0.1598, 0.02457, 4.496e-03] + - [-0.1575, 0.02699, -2.047e-03, 3.579e-03] + note: |- + Reaction index: Chemkin #1424; RMG #71137 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), C8H11O(8514); +- equation: C8H11O(10) <=> C8H11O(8514) # Reaction 1424 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.933, -0.8508, -1.252, -0.09657] + - [11.1, 2.518, 0.2725, -0.08498] + - [-0.6674, 0.6298, 0.2208, -1.851e-03] + - [-0.3072, 0.3752, 0.09813, 1.19e-04] + - [-0.1358, 0.1598, 0.03602, -2.027e-03] + - [-0.1232, 5.242e-04, 0.01609, 2.475e-03] + note: |- + Reaction index: Chemkin #1425; RMG #71183 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(8514); +- equation: C8H11O(12) <=> C8H11O(8514) # Reaction 1425 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.009, -0.6849, -1.369, -0.1283] + - [9.489, 2.294, 0.3709, -0.06882] + - [-0.3616, 0.4888, 0.1483, -5.831e-03] + - [-0.2291, 0.3848, 0.09918, -3.272e-03] + - [-0.2599, 0.1904, 0.05728, 2.372e-03] + - [-0.1945, 0.01328, 0.02019, 3.682e-03] + note: |- + Reaction index: Chemkin #1426; RMG #71229 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C8H11O(8514); +- equation: C8H11O(1442) <=> C8H11O(8514) # Reaction 1426 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.87, -2.826, -1.104, 0.01356] + - [16.94, 2.779, 0.1164, -0.09175] + - [-0.5534, 0.8511, 0.128, -0.01838] + - [-0.3289, 0.5008, 0.05755, -2.094e-03] + - [-0.2591, 0.2313, 0.02562, -2.954e-03] + - [-0.1926, 0.03126, 0.01521, -2.357e-03] + note: |- + Reaction index: Chemkin #1427; RMG #71275 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), C8H11O(8514); +- equation: C8H11O(1433) <=> C8H11O(8514) # Reaction 1427 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.67, -3.027, -1.257, -0.0475] + - [15.69, 2.886, 0.1571, -0.07963] + - [-0.7238, 0.9049, 0.1552, -0.01122] + - [-0.3013, 0.5348, 0.07677, 2.117e-03] + - [-0.1958, 0.2255, 0.02584, -2.503e-03] + - [-0.1652, 0.0157, 0.01001, -2.915e-03] + note: |- + Reaction index: Chemkin #1428; RMG #71321 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), C8H11O(8514); +- equation: C3H6(177) + C5H5O(1326) <=> C8H11O(8514) # Reaction 1428 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.76, -3.205, -1.239, -0.07846] + - [14.74, 2.87, 0.3414, -0.07248] + - [-0.4817, 0.6186, 0.1773, -0.01337] + - [-0.1764, 0.3975, 0.09264, -3.27e-03] + - [-0.1273, 0.1759, 0.0412, 2.861e-03] + - [-0.1268, -5.716e-03, 0.01304, 3.128e-03] + note: |- + Reaction index: Chemkin #1429; RMG #71367 + PDep reaction: PDepNetwork #139 + Flux pairs: C3H6(177), C8H11O(8514); C5H5O(1326), C8H11O(8514); +- equation: C8H11O(1346) <=> C8H11O(8514) # Reaction 1429 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.211, -1.066, -1.03, -6.116e-04] + - [4.009, 2.437, 0.07847, -0.1132] + - [-0.5045, 0.6936, 0.1464, -0.02989] + - [-0.2563, 0.395, 0.08092, -0.01553] + - [-0.1996, 0.1613, 0.04418, -1.442e-03] + - [-0.1318, 2.866e-03, 0.02242, 4.641e-03] + note: |- + Reaction index: Chemkin #1430; RMG #71413 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(8514); +- equation: C8H11O(1730) <=> C8H11O(8514) # Reaction 1430 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.675, -0.7925, -0.969, -0.01558] + - [3.055, 2.501, 0.1383, -0.1002] + - [-0.6439, 0.6905, 0.1698, -0.01553] + - [-0.2515, 0.3818, 0.08523, -8.071e-03] + - [-0.1504, 0.1562, 0.03934, -2.593e-04] + - [-0.1183, 4.058e-03, 0.01704, 2.93e-03] + note: |- + Reaction index: Chemkin #1431; RMG #71459 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(8514); +- equation: C8H11O(7414) <=> C8H11O(8514) # Reaction 1431 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.006, 0.4079, -0.1069, 9.45e-03] + - [3.837, 0.7223, -0.1731, 7.723e-03] + - [-0.1007, 0.5151, -0.09114, -0.01031] + - [-0.2041, 0.3122, -0.02634, -0.01675] + - [-0.1571, 0.1683, 3.991e-03, -0.01201] + - [-0.09797, 0.07938, 0.0125, -5.07e-03] + note: |- + Reaction index: Chemkin #1432; RMG #71521 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), C8H11O(8514); +- equation: C8H11O(8514) <=> R1_44(40) + C7H8O(7420) # Reaction 1432 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.48, -0.7685, -0.7641, 3.86e-03] + - [22.62, 1.643, 0.1842, -0.1385] + - [-0.1488, 0.4038, 0.1869, 1.204e-03] + - [-0.1718, 0.1443, 0.07892, 0.01924] + - [-0.1047, 0.1034, 0.02799, 4.126e-03] + - [-0.0695, 0.02881, 0.01259, 2.684e-03] + note: |- + Reaction index: Chemkin #1433; RMG #72751 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(7420); +- equation: C8H11O(8514) <=> H_rad(19) + C8H10O(1374) # Reaction 1433 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.35, -3.074, -1.332, -0.09292] + - [25.19, 3.148, 0.3041, -0.1462] + - [0.06285, 0.5928, 0.2801, -5.91e-03] + - [-0.1335, 0.2672, 0.1441, 0.02338] + - [-0.1285, 0.1262, 0.04188, 9.987e-03] + - [-0.1331, -0.01861, 6.524e-03, 5.068e-03] + note: |- + Reaction index: Chemkin #1434; RMG #72752 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1374); +- equation: C8H11O(8514) <=> C2H4(103) + C6H7O(1325) # Reaction 1434 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.78, -3.234, -1.451, -0.09699] + - [25.57, 3.115, 0.3888, -0.1455] + - [-0.09506, 0.6685, 0.2972, 3.717e-03] + - [-0.1652, 0.2884, 0.1178, 0.01588] + - [-0.1244, 0.1212, 0.03658, 4.056e-03] + - [-0.128, -0.0166, 0.01243, 5.547e-03] + note: |- + Reaction index: Chemkin #1435; RMG #72753 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), C2H4(103); C8H11O(8514), C6H7O(1325); +- equation: C8H11O(8514) <=> H_rad(19) + C8H10O(1397) # Reaction 1435 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.19, -3.991, -1.032, 3.16e-04] + - [24.3, 3.311, 0.09385, -0.1408] + - [-0.2491, 0.837, 0.1615, -0.02077] + - [-0.1788, 0.3359, 0.07306, 0.01043] + - [-0.1304, 0.1721, 0.03496, -7.529e-03] + - [-0.136, 0.01527, 0.02551, -6.306e-03] + note: |- + Reaction index: Chemkin #1436; RMG #72754 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1397); +- equation: C8H11O(8514) <=> H_rad(19) + C8H10O(1422) # Reaction 1436 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.41, -3.942, -1.142, -0.03204] + - [25.02, 3.587, 0.1149, -0.1694] + - [-0.3311, 0.8144, 0.2602, -5.123e-03] + - [-0.3158, 0.1995, 0.1139, 0.02353] + - [-0.1395, 0.0855, 0.01902, 2.893e-03] + - [-0.08984, 0.01038, 2.603e-03, -1.694e-03] + note: |- + Reaction index: Chemkin #1437; RMG #72756 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1422); +- equation: C8H11O(8514) <=> R1_44(40) + C7H8O(1423) # Reaction 1437 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.74, -4.147, -1.034, 0.01077] + - [24.33, 3.284, 0.07485, -0.1457] + - [-0.2278, 0.8663, 0.1582, -0.02309] + - [-0.1707, 0.3558, 0.07178, 0.01076] + - [-0.129, 0.1821, 0.03232, -7.591e-03] + - [-0.1366, 0.02062, 0.02406, -6.824e-03] + note: |- + Reaction index: Chemkin #1438; RMG #72757 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(1423); +- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(8514) # Reaction 1438 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.332, -4.137, -1.175, -0.06252] + - [12.01, 3.352, 0.223, -0.0903] + - [-0.3178, 0.7586, 0.1716, -6.586e-03] + - [-0.2709, 0.3072, 0.08642, 7.06e-03] + - [-0.1885, 0.1247, 0.02802, 3.161e-03] + - [-0.1207, 0.01438, 2.127e-03, 1.863e-04] + note: |- + Reaction index: Chemkin #1439; RMG #113869 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), C8H11O(8514); C6H6O(1445), C8H11O(8514); +- equation: hydroperoxyl(17) + C6H6O(1445) <=> O2(16) + C6H7O(1777) # Reaction 1439 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.3956, -0.01482, -0.01018, -5.579e-03] + - [7.446, 0.01169, 8.011e-03, 4.368e-03] + - [0.2758, 6.935e-04, 4.857e-04, 2.765e-04] + - [0.07938, 2.632e-03, 1.787e-03, 9.571e-04] + - [0.02226, 7.579e-05, 6.066e-05, 4.259e-05] + - [8.778e-03, -9.99e-04, -6.739e-04, -3.558e-04] + note: |- + Reaction index: Chemkin #1440; RMG #74518 + PDep reaction: PDepNetwork #316 + Flux pairs: C6H6O(1445), C6H7O(1777); hydroperoxyl(17), O2(16); +- equation: C8H10O(1422) <=> C8H10O(4557) # Reaction 1440 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.36, 1.007, -0.2019, -0.0516] + - [22.06, 1.654, -0.1867, -0.04115] + - [0.6623, 0.6041, -0.016, -5.086e-03] + - [-0.3943, 0.01435, 0.08984, 0.02566] + - [-0.3398, -0.05721, 0.04546, 8.993e-03] + - [-0.0558, 0.0388, -9.255e-03, -7.747e-03] + note: |- + Reaction index: Chemkin #1441; RMG #25920 + PDep reaction: PDepNetwork #98 + Flux pairs: C8H10O(1422), C8H10O(4557); +- equation: C8H10O(1374) <=> C8H10O(4557) # Reaction 1441 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.43, 1.905, -0.5278, -0.01599] + - [25.0, 1.099, 0.1287, -0.06711] + - [-0.5176, 0.2142, 0.06167, 8.054e-03] + - [-0.3144, 0.06511, 0.0242, 0.01538] + - [-0.1875, 0.06543, 0.01719, -9.551e-04] + - [-0.1251, 0.03629, 0.0159, -3.446e-03] + note: |- + Reaction index: Chemkin #1442; RMG #45043 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(4557); +- equation: C8H10O(1397) <=> C8H10O(4557) # Reaction 1442 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.96, 1.994, -0.2211, -0.06058] + - [15.71, 0.7488, 6.151e-03, 7.251e-03] + - [-0.3535, 0.3002, -0.04554, -7.731e-03] + - [-0.2079, 0.1889, 5.765e-03, -0.01048] + - [-0.1178, 0.09401, 0.02818, 3.757e-04] + - [-0.07785, 0.02475, 0.01668, 3.571e-03] + note: |- + Reaction index: Chemkin #1443; RMG #45085 + PDep reaction: PDepNetwork #491 + Flux pairs: C8H10O(1397), C8H10O(4557); +- equation: C8H10O(8037) <=> C8H10O(4557) # Reaction 1443 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.3, 3.0, 0.07671, -0.05701] + - [14.0, 0.2696, -0.04052, 0.082] + - [-0.471, 0.3097, -0.09109, -0.01174] + - [-0.3533, 0.205, -1.31e-03, -0.01885] + - [-0.1947, 0.06118, 0.02287, 9.907e-04] + - [-0.0804, -4.872e-04, 8.04e-03, 3.859e-03] + note: |- + Reaction index: Chemkin #1444; RMG #45132 + PDep reaction: PDepNetwork #492 + Flux pairs: C8H10O(8037), C8H10O(4557); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(4557) # Reaction 1444 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.05, -0.01286, -0.6384, -0.08823] + - [20.01, 1.716, 0.3532, -0.03175] + - [-0.755, 0.08879, 0.1397, 0.04413] + - [-0.3719, -0.04858, 0.01371, 0.02469] + - [-0.08128, 0.05123, 6.535e-03, -1.165e-03] + - [-0.02095, 0.04194, 0.0131, -1.513e-03] + note: |- + Reaction index: Chemkin #1445; RMG #47546 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(4557); C6H6O(1445), C8H10O(4557); +- equation: C8H10O(1884) <=> C8H10O(4557) # Reaction 1445 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.271, 2.851, -0.2903, -0.02284] + - [-0.2315, 0.8191, 0.09305, -0.03438] + - [-0.3746, 0.1278, 0.06434, 3.834e-03] + - [-0.2965, 0.02662, 0.03684, 0.01949] + - [-0.1641, 0.0352, 0.01676, 7.365e-03] + - [-0.09399, 0.01897, 8.375e-03, -4.422e-04] + note: |- + Reaction index: Chemkin #1446; RMG #47895 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(4557); +- equation: C8H10O(8367) <=> C8H10O(4557) # Reaction 1446 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.71, 1.655, -0.2201, -0.05306] + - [16.5, 0.3622, 0.0566, 0.02956] + - [-0.01094, 0.0922, -0.05476, 0.02346] + - [-0.05956, 0.1578, -0.03819, 3.772e-03] + - [-0.06253, 0.141, -9.529e-03, -2.839e-04] + - [-0.05694, 0.07346, -3.558e-03, -3.311e-03] + note: |- + Reaction index: Chemkin #1447; RMG #48110 + PDep reaction: PDepNetwork #509 + Flux pairs: C8H10O(8367), C8H10O(4557); +- equation: C8H10O(8231) <=> C8H10O(4557) # Reaction 1447 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.06, 3.544, -0.1368, -0.0768] + - [14.42, 0.1229, 0.1536, 7.311e-03] + - [-0.3091, -8.712e-03, -5.598e-03, 0.02819] + - [-0.2524, 0.08771, -0.01706, 0.02025] + - [-0.1859, 0.07979, -9.474e-04, 0.01042] + - [-0.09562, 0.02983, 1.307e-03, 1.201e-03] + note: |- + Reaction index: Chemkin #1448; RMG #48157 + PDep reaction: PDepNetwork #510 + Flux pairs: C8H10O(8231), C8H10O(4557); +- equation: C8H10O(1890) <=> C8H10O(4557) # Reaction 1448 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.72, 0.3192, -0.236, -0.03725] + - [15.9, 1.089, -0.0308, 0.03698] + - [-0.8355, 0.4342, -0.02092, -0.01098] + - [-0.5586, 0.1669, 0.05095, -0.01516] + - [-0.2245, 0.04678, 0.04025, -8.969e-04] + - [-0.08969, 0.01833, 2.487e-03, 2.616e-03] + note: |- + Reaction index: Chemkin #1449; RMG #67539 + PDep reaction: PDepNetwork #909 + Flux pairs: C8H10O(1890), C8H10O(4557); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8231) # Reaction 1449 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.3, -0.3045, -0.682, -0.1036] + - [20.08, 1.643, 0.3104, -0.03723] + - [-0.7617, 0.1551, 0.122, 0.03478] + - [-0.5655, -5.481e-03, 0.02082, 0.03113] + - [-0.2434, 0.06696, 7.716e-03, 2.905e-03] + - [-0.07631, 0.05918, 0.01444, -2.857e-03] + note: |- + Reaction index: Chemkin #1450; RMG #74549 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(8231); C6H6O(1445), C8H10O(8231); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8367) # Reaction 1450 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.77, -1.934, -0.8043, -0.0682] + - [19.9, 2.064, 0.2037, -0.02579] + - [-1.064, 0.3108, 0.113, 0.01619] + - [-0.6057, 0.06828, 0.02583, 0.017] + - [-0.2163, 0.1232, 4.944e-03, -1.361e-03] + - [-0.08101, 0.09158, 0.01193, -4.118e-03] + note: |- + Reaction index: Chemkin #1451; RMG #74550 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(8367); C6H6O(1445), C8H10O(8367); +- equation: C8H10O(1374) <=> C8H10O(8231) # Reaction 1451 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.45, 1.576, -0.5617, -0.03241] + - [25.06, 0.8923, 0.1269, -0.05374] + - [-0.5127, 0.1987, 0.03026, 6.033e-03] + - [-0.4289, 0.1186, 0.01214, 0.01871] + - [-0.2916, 0.1036, 0.01205, 2.0e-03] + - [-0.1607, 0.05203, 0.01199, -3.834e-03] + note: |- + Reaction index: Chemkin #1452; RMG #74715 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(8231); +- equation: C8H10O(1374) <=> C8H10O(8367) # Reaction 1452 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.93, -0.09954, -0.6743, 2.654e-03] + - [24.96, 1.271, 0.02759, -0.03896] + - [-0.7642, 0.332, 0.02409, -7.843e-03] + - [-0.4507, 0.1671, 0.01848, 9.022e-03] + - [-0.2529, 0.1395, 7.686e-03, 5.592e-04] + - [-0.1549, 0.07533, 7.083e-03, -3.816e-03] + note: |- + Reaction index: Chemkin #1453; RMG #74716 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(8367); +- equation: C8H10O(8037) <=> C8H10O(8231) # Reaction 1453 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.427, 2.482, -0.03968, -0.1411] + - [13.99, 0.1966, 0.139, 0.07886] + - [-0.4693, 0.1659, -0.06786, 7.506e-03] + - [-0.4648, 0.1963, 4.208e-03, -2.672e-03] + - [-0.3138, 0.08504, 0.03109, 9.813e-03] + - [-0.1403, 8.515e-03, 9.968e-03, 6.148e-03] + note: |- + Reaction index: Chemkin #1454; RMG #74881 + PDep reaction: PDepNetwork #492 + Flux pairs: C8H10O(8037), C8H10O(8231); +- equation: C8H10O(8037) <=> C8H10O(8367) # Reaction 1454 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.279, 0.6755, -0.1144, -0.1104] + - [14.22, 0.4787, 0.03101, 0.1106] + - [-0.6184, 0.3087, -0.1095, 5.813e-03] + - [-0.4525, 0.2557, -3.366e-03, -0.01098] + - [-0.2551, 0.1145, 0.02693, 6.639e-03] + - [-0.1235, 0.02772, 5.25e-03, 5.208e-03] + note: |- + Reaction index: Chemkin #1455; RMG #74882 + PDep reaction: PDepNetwork #492 + Flux pairs: C8H10O(8037), C8H10O(8367); +- equation: C8H10O(1884) <=> C8H10O(8231) # Reaction 1455 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.495, 2.537, -0.3503, -0.06726] + - [-0.4803, 0.7922, 0.1245, -9.371e-03] + - [-0.4518, 0.152, 0.01077, 3.824e-03] + - [-0.4167, 0.09201, 0.02492, 0.02045] + - [-0.264, 0.06476, 0.02382, 8.358e-03] + - [-0.1308, 0.02282, 0.01306, -1.113e-03] + note: |- + Reaction index: Chemkin #1456; RMG #75055 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(8231); +- equation: C8H10O(1884) <=> C8H10O(8367) # Reaction 1456 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.936, 0.8623, -0.461, -0.03647] + - [-0.5374, 1.203, 0.01041, 4.21e-03] + - [-0.7178, 0.3251, -8.752e-03, -0.01212] + - [-0.4568, 0.166, 0.02801, 6.748e-03] + - [-0.2342, 0.1113, 0.02115, 3.9e-03] + - [-0.1284, 0.0501, 9.872e-03, -2.054e-03] + note: |- + Reaction index: Chemkin #1457; RMG #75056 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(8367); +- equation: C8H10O(1890) <=> C8H10O(8367) # Reaction 1457 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.608, -2.018, -0.415, -0.09037] + - [16.26, 1.214, 0.03535, 0.06207] + - [-0.8637, 0.3597, -0.05151, -3.091e-03] + - [-0.5577, 0.1722, 0.04565, -0.0144] + - [-0.2137, 0.073, 0.04838, 2.119e-03] + - [-0.08898, 0.02915, 5.97e-03, 4.484e-03] + note: |- + Reaction index: Chemkin #1458; RMG #75819 + PDep reaction: PDepNetwork #909 + Flux pairs: C8H10O(1890), C8H10O(8367); +- equation: C8H10O(8231) <=> C8H10O(1890) # Reaction 1458 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.585, -0.2326, -0.3415, -0.1209] + - [15.3, 0.937, 0.1365, 0.03002] + - [-0.799, 0.2507, -0.01971, -3.488e-03] + - [-0.5731, 0.1413, 0.05061, -0.01027] + - [-0.2674, 0.05341, 0.05741, 1.927e-03] + - [-0.108, 8.401e-03, 0.0161, 4.023e-03] + note: |- + Reaction index: Chemkin #1459; RMG #75526 + PDep reaction: PDepNetwork #510 + Flux pairs: C8H10O(8231), C8H10O(1890); +- equation: hydroperoxyl(17) + C6H6O(1445) <=> O2(16) + C6H7O(1325) # Reaction 1459 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.09679, -0.901, -0.2537, 2.675e-03] + - [8.354, 0.6433, 0.0698, -0.06218] + - [0.3388, 0.09689, 0.08207, 0.01022] + - [0.05659, 0.05128, 0.02868, 0.0118] + - [0.022, 0.03933, 0.01452, 3.083e-03] + - [-1.077e-03, 6.129e-03, 7.003e-03, 3.136e-03] + note: |- + Reaction index: Chemkin #1460; RMG #76103 + PDep reaction: PDepNetwork #319 + Flux pairs: C6H6O(1445), C6H7O(1325); hydroperoxyl(17), O2(16); +- equation: R1_44(40) + 2BF_radical_3(8) <=> P1_44(41) + C8H10O(1422) # Reaction 1460 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1461; RMG #76192 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: R1_44(40) + 2BF_radical_2(6) <=> P1_44(41) + C8H10O(1422) # Reaction 1461 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1462; RMG #76193 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); R1_44(40), P1_44(41); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: C5H6O3(1629) + 2BF_radical_2(6) <=> C5H5O3(1620) + 2BF(1) # Reaction 1462 + rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} + note: |- + Reaction index: Chemkin #1463; RMG #26390 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_2(6), 2BF(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction +- equation: C5H6O3(1629) + 2BF_radical_1(4) <=> C5H5O3(1620) + 2BF(1) # Reaction 1463 + rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} + note: |- + Reaction index: Chemkin #1464; RMG #26391 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_1(4), 2BF(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction +- equation: C5H5O3(1620) + 2BF(1) <=> C5H6O3(1629) + 2BF_radical_3(8) # Reaction 1464 + rate-constant: {A: 0.01482, b: 4.313, Ea: 8.016} + note: |- + Reaction index: Chemkin #1465; RMG #26392 + Template reaction: H_Abstraction + Flux pairs: C5H5O3(1620), C5H6O3(1629); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C5H6O3(1629) + 2BF_radical_0(2) <=> C5H5O3(1620) + 2BF(1) # Reaction 1465 + rate-constant: {A: 6.391396e-04, b: 4.352, Ea: -1.737} + note: |- + Reaction index: Chemkin #1466; RMG #26393 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_0(2), 2BF(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -7.3 to -7.3 kJ/mol. +- equation: C5H6O3(1629) + C8H11O(10) <=> C5H5O3(1620) + 2BF(1) # Reaction 1466 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1467; RMG #26394 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(10), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C5H6O3(1629) + C8H11O(12) <=> C5H5O3(1620) + 2BF(1) # Reaction 1467 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1468; RMG #26395 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(12), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C5H6O3(1629) + C8H11O(14) <=> C5H5O3(1620) + 2BF(1) # Reaction 1468 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1469; RMG #26396 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(14), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1629) # Reaction 1469 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.6432, -1.671e-03, -1.162e-03, -6.519e-04] + - [11.25, -1.172e-03, -8.143e-04, -4.562e-04] + - [-1.525, 1.239e-03, 8.623e-04, 4.842e-04] + - [-0.3524, 4.713e-04, 3.278e-04, 1.839e-04] + - [-0.09023, -7.454e-04, -5.176e-04, -2.894e-04] + - [-0.07422, -4.111e-04, -2.849e-04, -1.586e-04] + note: |- + Reaction index: Chemkin #1470; RMG #48470 + PDep reaction: PDepNetwork #58 + Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1629) # Reaction 1470 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.09, -0.2577, -0.1456, -0.05226] + - [14.32, 0.1955, 0.1039, 0.03081] + - [0.1831, 0.05954, 0.03518, 0.01396] + - [0.02135, -1.138e-03, 2.225e-03, 3.501e-03] + - [-9.441e-03, -7.686e-03, -3.57e-03, -4.431e-04] + - [-6.747e-03, -4.07e-03, -2.47e-03, -9.766e-04] + note: |- + Reaction index: Chemkin #1471; RMG #61123 + PDep reaction: PDepNetwork #67 + Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1629) # Reaction 1471 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.82, 0.3219, -0.06425, 6.063e-03] + - [-0.7511, 0.5333, -0.09311, 5.518e-03] + - [-0.4954, 0.2962, -0.027, -2.816e-03] + - [-0.2702, 0.09012, 0.01425, -2.434e-03] + - [-0.1219, -0.01201, 0.0195, 2.361e-03] + - [-0.04925, -0.03082, 9.138e-03, 4.296e-03] + note: |- + Reaction index: Chemkin #1472; RMG #61223 + PDep reaction: PDepNetwork #57 + Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); +- equation: C5H6O3(1629) <=> H_rad(19) + C5H5O3(1620) # Reaction 1472 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.97, 1.956, -0.02816, -0.01335] + - [26.32, 0.04461, 0.02783, 0.01249] + - [-0.9228, 9.713e-03, 7.222e-03, 4.435e-03] + - [-0.2058, -7.636e-03, -5.092e-03, -2.599e-03] + - [0.02841, -7.136e-03, -4.666e-03, -2.319e-03] + - [0.02636, 3.33e-03, 2.016e-03, 8.33e-04] + note: |- + Reaction index: Chemkin #1473; RMG #76324 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1620); +- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_2(6) # Reaction 1473 + rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #1474; RMG #10020 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_1(4) # Reaction 1474 + rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #1475; RMG #10021 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8) # Reaction 1475 + rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} + note: |- + Reaction index: Chemkin #1476; RMG #10022 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_0(2) # Reaction 1476 + rate-constant: {A: 1.630301e-04, b: 4.81, Ea: 8.49} + note: |- + Reaction index: Chemkin #1477; RMG #10023 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_0(2); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C6H8O(1809) + C8H11O(10) <=> C6H7O(1325) + 2BF(1) # Reaction 1477 + rate-constant: {A: 9.81e-03, b: 4.34, Ea: 11.0} + note: |- + Reaction index: Chemkin #1478; RMG #10024 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(10), 2BF(1); + Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C6H8O(1809) + C8H11O(12) <=> C6H7O(1325) + 2BF(1) # Reaction 1478 + rate-constant: {A: 9.81e-03, b: 4.34, Ea: 11.0} + note: |- + Reaction index: Chemkin #1479; RMG #10025 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(12), 2BF(1); + Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C6H8O(1809) + C8H11O(14) <=> C6H7O(1325) + 2BF(1) # Reaction 1479 + rate-constant: {A: 1.764908e-03, b: 4.576, Ea: 5.693} + note: |- + Reaction index: Chemkin #1480; RMG #10026 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(14), 2BF(1); + Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C6H8O(1809) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1) # Reaction 1480 + rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} + note: |- + Reaction index: Chemkin #1481; RMG #11235 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_2(6), 2BF(1); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1809) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1) # Reaction 1481 + rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} + note: |- + Reaction index: Chemkin #1482; RMG #11236 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_1(4), 2BF(1); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8) # Reaction 1482 + rate-constant: {A: 4.58e-03, b: 4.34, Ea: 11.7} + note: |- + Reaction index: Chemkin #1483; RMG #11237 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1809) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1) # Reaction 1483 + rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} + note: |- + Reaction index: Chemkin #1484; RMG #11238 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_0(2), 2BF(1); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(10) # Reaction 1484 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.476} + note: |- + Reaction index: Chemkin #1485; RMG #11239 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(10); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from 152.4 to 152.6 kJ/mol to match endothermicity of reaction. +- equation: C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(12) # Reaction 1485 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.548} + note: |- + Reaction index: Chemkin #1486; RMG #11240 + Template reaction: H_Abstraction + Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(12); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: C6H8O(1809) + C8H11O(14) <=> C6H7O(1786) + 2BF(1) # Reaction 1486 + rate-constant: {A: 6.908408e-03, b: 4.34, Ea: -0.244} + note: |- + Reaction index: Chemkin #1487; RMG #11241 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1809), C6H7O(1786); C8H11O(14), 2BF(1); + Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C2H4(103) + C6H6O(1445) <=> hcch(101) + C6H8O(1809) # Reaction 1487 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.93, -5.05e-09, -3.523e-09, -1.989e-09] + - [28.23, 4.048e-09, 2.825e-09, 1.595e-09] + - [0.8552, -1.885e-10, -1.315e-10, -7.426e-11] + - [0.1686, -2.585e-11, -1.803e-11, -1.017e-11] + - [0.02199, 7.164e-12, 4.996e-12, 2.816e-12] + - [2.103e-03, -5.207e-13, -3.575e-13, -1.887e-13] + note: |- + Reaction index: Chemkin #1488; RMG #25006 + PDep reaction: PDepNetwork #268 + Flux pairs: C6H6O(1445), C6H8O(1809); C2H4(103), hcch(101); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(1809) # Reaction 1488 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.61, -0.1069, -0.05822, -0.01983] + - [5.693, -0.04351, -0.02335, -7.565e-03] + - [-1.589, 0.1225, 0.06214, 0.01697] + - [-0.4417, 0.04498, 0.02048, 3.433e-03] + - [-0.1606, -0.03961, -0.01672, -1.489e-03] + - [-0.0999, -0.01342, -2.665e-03, 2.758e-03] + note: |- + Reaction index: Chemkin #1489; RMG #41687 + PDep reaction: PDepNetwork #229 + Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(1809) # Reaction 1489 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.96, 0.3083, -0.09131, 0.01549] + - [-0.4423, 0.4259, -0.08728, -4.54e-03] + - [-0.2278, 0.2235, -0.01647, -0.01375] + - [-0.1203, 0.1127, 1.997e-03, -6.34e-03] + - [-0.07087, 0.06642, 4.876e-04, -1.263e-03] + - [-0.04345, 0.03947, 1.172e-03, -1.452e-03] + note: |- + Reaction index: Chemkin #1490; RMG #43480 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); +- equation: C6H8O(4572) <=> C6H8O(1809) # Reaction 1490 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.486, 3.168, -0.3814, -0.08061] + - [8.841, 0.3093, 0.09918, -0.01031] + - [-2.974, 0.2185, 0.09871, 0.01723] + - [-0.7453, -0.1705, -0.06139, 5.469e-04] + - [-0.244, -0.07578, -0.02911, -5.07e-04] + - [-0.107, 0.07151, 0.02537, -1.904e-03] + note: |- + Reaction index: Chemkin #1491; RMG #46003 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(1809); +- equation: C6H8O(5069) <=> C6H8O(1809) # Reaction 1491 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.75, 3.112, -0.406, -0.08453] + - [13.64, 0.2509, 0.0732, -0.01449] + - [-2.521, 0.2105, 0.09509, 0.01655] + - [-0.6371, -0.1703, -0.06073, 7.23e-04] + - [-0.287, -0.07431, -0.02677, 7.966e-04] + - [-0.1626, 0.07915, 0.02932, -9.548e-04] + note: |- + Reaction index: Chemkin #1492; RMG #46034 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(1809); +- equation: C6H8O(4568) <=> C6H8O(1809) # Reaction 1492 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.45, 3.113, -0.4054, -0.08445] + - [13.33, 0.2522, 0.07376, -0.01441] + - [-2.51, 0.2107, 0.09515, 0.01656] + - [-0.6583, -0.1703, -0.06076, 7.134e-04] + - [-0.2916, -0.07435, -0.02683, 7.633e-04] + - [-0.1569, 0.079, 0.02923, -9.781e-04] + note: |- + Reaction index: Chemkin #1493; RMG #46065 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(1809); +- equation: C6H8O(3458) <=> C6H8O(1809) # Reaction 1493 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.94, 3.056, -0.4304, -0.08816] + - [22.87, 0.1887, 0.04629, -0.0183] + - [-2.745, 0.1997, 0.09091, 0.01628] + - [-0.5263, -0.1697, -0.05925, 1.477e-03] + - [-0.1121, -0.07248, -0.02373, 2.603e-03] + - [-0.07804, 0.08494, 0.0329, 2.959e-04] + note: |- + Reaction index: Chemkin #1494; RMG #46096 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), C6H8O(1809); +- equation: C6H8O(5080) <=> C6H8O(1809) # Reaction 1494 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.31, 3.047, -0.4454, -0.1016] + - [13.89, 0.197, 0.0452, -0.02262] + - [-2.588, 0.1699, 0.07284, 8.882e-03] + - [-0.6519, -0.1876, -0.06987, -2.23e-03] + - [-0.2876, -0.07373, -0.02595, 1.386e-03] + - [-0.1716, 0.08729, 0.03387, 5.533e-04] + note: |- + Reaction index: Chemkin #1495; RMG #46127 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(1809); +- equation: C6H8O(1809) <=> C6H8O(4569) # Reaction 1495 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.39, -1.556, 0.01123, -0.05798] + - [22.49, 1.995, -0.2526, -0.08312] + - [-1.267, -0.4578, 0.03744, 0.1683] + - [-0.7759, 7.841e-03, 0.06915, -0.02515] + - [-0.2714, -0.04761, -0.147, -7.84e-03] + - [-0.09866, -0.02689, -0.06071, 9.77e-03] + note: |- + Reaction index: Chemkin #1496; RMG #76922 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), C6H8O(4569); +- equation: C6H8O(3457) <=> C6H8O(1809) # Reaction 1496 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.1, 3.199, -0.3566, -0.0657] + - [21.13, 0.1743, 0.037, -0.02408] + - [-2.315, 0.1736, 0.09766, 0.02987] + - [-0.6007, 3.123e-03, 0.02157, 0.01757] + - [-0.2159, -0.03158, -0.01686, -3.047e-03] + - [-0.1474, 6.412e-05, 1.823e-03, 1.728e-03] + note: |- + Reaction index: Chemkin #1497; RMG #46219 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(1809); +- equation: C6H8O(4572) <=> H_rad(19) + C6H7O(1786) # Reaction 1497 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.21, 1.353, -0.2963, -0.0628] + - [10.98, 0.4517, 0.1708, 7.712e-03] + - [-2.712, 0.2031, 0.09763, 0.02157] + - [-1.013, -0.1622, -0.05694, 2.828e-03] + - [-0.404, -0.05559, -0.02565, -3.495e-03] + - [-0.1124, 0.05057, 0.01614, -3.108e-03] + note: |- + Reaction index: Chemkin #1498; RMG #76455 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1786); +- equation: C6H8O(4572) <=> H_rad(19) + C6H7O(1325) # Reaction 1498 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.34, 1.535, -0.2156, -0.04801] + - [12.99, 0.3979, 0.158, 0.01337] + - [-2.36, 0.1032, 0.05809, 0.01888] + - [-1.164, -0.1111, -0.03892, 2.533e-03] + - [-0.4939, -0.01914, -0.01406, -5.309e-03] + - [-0.1343, 0.03197, 0.0121, -4.061e-04] + note: |- + Reaction index: Chemkin #1499; RMG #76456 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1325); +- equation: C6H8O(5069) <=> H_rad(19) + C6H7O(1786) # Reaction 1499 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.59, 1.312, -0.3161, -0.06779] + - [15.61, 0.4256, 0.1557, 2.449e-03] + - [-2.331, 0.2099, 0.09884, 0.02035] + - [-0.9109, -0.1667, -0.05897, 2.315e-03] + - [-0.4248, -0.06309, -0.02796, -3.166e-03] + - [-0.141, 0.05306, 0.01698, -3.209e-03] + note: |- + Reaction index: Chemkin #1500; RMG #76485 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1786); +- equation: C6H8O(5069) <=> H_rad(19) + C6H7O(1325) # Reaction 1500 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.81, 1.502, -0.2316, -0.05217] + - [17.54, 0.395, 0.1537, 0.01009] + - [-2.002, 0.1156, 0.06274, 0.01884] + - [-1.075, -0.1165, -0.04063, 2.733e-03] + - [-0.5197, -0.02506, -0.01636, -5.372e-03] + - [-0.1608, 0.0329, 0.01192, -9.271e-04] + note: |- + Reaction index: Chemkin #1501; RMG #76486 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1325); +- equation: C6H8O(4568) <=> H_rad(19) + C6H7O(1786) # Reaction 1501 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.29, 1.313, -0.3157, -0.06768] + - [15.31, 0.4261, 0.1561, 2.557e-03] + - [-2.318, 0.2097, 0.09882, 0.02037] + - [-0.9321, -0.1666, -0.05893, 2.326e-03] + - [-0.4299, -0.06294, -0.02792, -3.174e-03] + - [-0.1359, 0.05299, 0.01695, -3.209e-03] + note: |- + Reaction index: Chemkin #1502; RMG #76515 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1786); +- equation: C6H8O(4568) <=> H_rad(19) + C6H7O(1325) # Reaction 1502 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.51, 1.503, -0.2312, -0.05208] + - [17.23, 0.3951, 0.1538, 0.01016] + - [-1.989, 0.1153, 0.06264, 0.01884] + - [-1.096, -0.1164, -0.04059, 2.73e-03] + - [-0.5248, -0.02493, -0.01631, -5.371e-03] + - [-0.1558, 0.03288, 0.01193, -9.157e-04] + note: |- + Reaction index: Chemkin #1503; RMG #76516 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1325); +- equation: C6H8O(3458) <=> H_rad(19) + C6H7O(1786) # Reaction 1503 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.91, 1.268, -0.3371, -0.07283] + - [24.67, 0.3909, 0.1371, -3.235e-03] + - [-2.622, 0.2112, 0.09763, 0.01872] + - [-0.7991, -0.1711, -0.06108, 1.684e-03] + - [-0.2215, -0.06875, -0.02944, -2.73e-03] + - [-0.02831, 0.05716, 0.01873, -3.027e-03] + note: |- + Reaction index: Chemkin #1504; RMG #76545 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1786); +- equation: C6H8O(3458) <=> H_rad(19) + C6H7O(1325) # Reaction 1504 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.21, 1.469, -0.2481, -0.05653] + - [26.5, 0.3865, 0.1466, 6.134e-03] + - [-2.325, 0.1251, 0.06581, 0.01828] + - [-0.9756, -0.1219, -0.04253, 2.715e-03] + - [-0.3172, -0.03094, -0.01858, -5.4e-03] + - [-0.04018, 0.03391, 0.01184, -1.389e-03] + note: |- + Reaction index: Chemkin #1505; RMG #76546 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1325); +- equation: C6H8O(5080) <=> H_rad(19) + C6H7O(1786) # Reaction 1505 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.17, 1.263, -0.3466, -0.08192] + - [15.83, 0.3991, 0.1417, -1.62e-03] + - [-2.421, 0.1857, 0.08467, 0.01477] + - [-0.9359, -0.1779, -0.06532, 4.674e-05] + - [-0.4275, -0.06429, -0.02833, -3.032e-03] + - [-0.1486, 0.05588, 0.0185, -2.732e-03] + note: |- + Reaction index: Chemkin #1506; RMG #76575 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1786); +- equation: C6H8O(5080) <=> H_rad(19) + C6H7O(1325) # Reaction 1506 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.42, 1.464, -0.2561, -0.06425] + - [17.71, 0.3832, 0.147, 7.905e-03] + - [-2.121, 0.1006, 0.05322, 0.01444] + - [-1.115, -0.123, -0.04448, 1.184e-03] + - [-0.5284, -0.02567, -0.01649, -5.21e-03] + - [-0.1689, 0.03395, 0.01256, -6.346e-04] + note: |- + Reaction index: Chemkin #1507; RMG #76576 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1325); +- equation: C6H8O(4569) <=> H_rad(19) + C6H7O(1786) # Reaction 1507 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.68, 1.252, -0.3418, -0.07112] + - [27.42, 0.3656, 0.1296, -8.579e-04] + - [-3.398, 0.1806, 0.08457, 0.01723] + - [-1.087, -0.2216, -0.08692, -5.743e-03] + - [-0.2157, -0.126, -0.06076, -0.01358] + - [0.07946, 0.02473, -8.084e-04, -0.01124] + note: |- + Reaction index: Chemkin #1508; RMG #76605 + PDep reaction: PDepNetwork #419 + Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1786); +- equation: C6H8O(4569) <=> H_rad(19) + C6H7O(1325) # Reaction 1508 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.02, 1.466, -0.2474, -0.05457] + - [29.21, 0.3948, 0.1526, 9.795e-03] + - [-3.13, 0.1248, 0.06546, 0.0182] + - [-1.303, -0.1505, -0.05904, -3.612e-03] + - [-0.3539, -0.07347, -0.04336, -0.01518] + - [0.04159, 4.844e-03, -5.934e-03, -9.054e-03] + note: |- + Reaction index: Chemkin #1509; RMG #76606 + PDep reaction: PDepNetwork #419 + Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1325); +- equation: C6H8O(3457) <=> H_rad(19) + C6H7O(1786) # Reaction 1509 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.18, 1.357, -0.2882, -0.05498] + - [22.98, 0.3689, 0.1239, -8.533e-03] + - [-1.822, 0.2196, 0.1148, 0.03176] + - [-0.5618, -0.01759, 0.01123, 0.01656] + - [-0.2337, -0.03511, -0.02011, -4.47e-03] + - [-0.1281, -1.249e-03, -4.395e-04, 1.021e-04] + note: |- + Reaction index: Chemkin #1510; RMG #76635 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1786); +- equation: C6H8O(3457) <=> H_rad(19) + C6H7O(1325) # Reaction 1510 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.71, 1.511, -0.2199, -0.04257] + - [24.81, 0.3979, 0.1496, 5.271e-03] + - [-1.161, 0.1329, 0.0747, 0.02409] + - [-0.4807, -0.05888, -0.01017, 0.01144] + - [-0.2487, -0.01816, -0.01425, -5.301e-03] + - [-0.1209, 5.287e-03, 1.738e-04, -2.156e-03] + note: |- + Reaction index: Chemkin #1511; RMG #76636 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1325); +- equation: C5H5O3(1620) + PB8(20) <=> C5H6O3(1629) + 2BF(1) # Reaction 1511 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1512; RMG #76694 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C5H5O3(1620), C5H6O3(1629); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +- equation: C5H5O3(1620) + PB9(21) <=> C5H6O3(1629) + 2BF(1) # Reaction 1512 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1513; RMG #76699 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C5H5O3(1620), C5H6O3(1629); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1620) + PB10(22) <=> C5H6O3(1629) + 2BF(1) # Reaction 1513 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1514; RMG #76704 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C5H5O3(1620), C5H6O3(1629); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1620) + C8H13O(1335) <=> C5H6O3(1629) + 2BF(1) # Reaction 1514 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1515; RMG #76709 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1620), C5H6O3(1629); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + PB8(20) <=> C6H8O(1809) + 2BF(1) # Reaction 1515 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1516; RMG #76742 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C6H7O(1325) + PB8(20) <=> C6H8O(1809) + 2BF(1) # Reaction 1516 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1517; RMG #76743 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C6H7O(1325), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C6H7O(1786) + PB9(21) <=> C6H8O(1809) + 2BF(1) # Reaction 1517 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1518; RMG #76747 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1325) + PB9(21) <=> C6H8O(1809) + 2BF(1) # Reaction 1518 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1519; RMG #76748 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C6H7O(1325), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + PB10(22) <=> C6H8O(1809) + 2BF(1) # Reaction 1519 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1520; RMG #76752 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1325) + PB10(22) <=> C6H8O(1809) + 2BF(1) # Reaction 1520 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1521; RMG #76753 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C6H7O(1325), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1) # Reaction 1521 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1522; RMG #76757 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1325) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1) # Reaction 1522 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1523; RMG #76758 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1325), C6H8O(1809); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C5H5O3(1620) <=> O2(16) + C5H6O3(1629) # Reaction 1523 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1.95} + note: |- + Reaction index: Chemkin #1524; RMG #76762 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1620), C5H6O3(1629); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. +- equation: hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1809) # Reaction 1524 + rate-constant: {A: 0.05689542, b: 4.126, Ea: 21.217} + note: |- + Reaction index: Chemkin #1525; RMG #76773 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1809); + Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C6H7O(1325) <=> O2(16) + C6H8O(1809) # Reaction 1525 + rate-constant: {A: 3.062323, b: 3.295, Ea: 9.354} + note: |- + Reaction index: Chemkin #1526; RMG #76774 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1325), C6H8O(1809); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C2H5(127) + C6H7O(1786) <=> C2H4(103) + C6H8O(1809) # Reaction 1526 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.227} + note: |- + Reaction index: Chemkin #1527; RMG #76849 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H8O(1809); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + C6H7O(1325) <=> C2H4(103) + C6H8O(1809) # Reaction 1527 + rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.0} + note: |- + Reaction index: Chemkin #1528; RMG #76850 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C6H8O(1809) <=> H_rad(19) + C6H7O(1786) # Reaction 1528 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.23, 0.457, -0.2106, 4.852e-03] + - [25.49, 0.6113, -0.05951, -0.01708] + - [-0.264, 0.2241, 0.01358, -0.01177] + - [-0.1524, 0.07309, 0.02853, -3.039e-03] + - [-0.08376, 0.03375, 0.02053, 9.684e-05] + - [-0.05175, 0.02474, 0.01094, -1.99e-04] + note: |- + Reaction index: Chemkin #1529; RMG #76858 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1786); +- equation: C6H8O(1809) <=> H_rad(19) + C6H7O(1325) # Reaction 1529 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.76, 1.206, -0.2634, -0.0157] + - [31.48, 0.3931, 0.06822, -0.0342] + - [-0.1283, 0.1377, 0.03174, -8.042e-03] + - [-0.04971, 0.01106, 0.02211, 1.729e-03] + - [-0.03229, 6.261e-03, 6.255e-03, 2.654e-03] + - [-0.03658, 0.01924, 5.449e-04, -6.655e-04] + note: |- + Reaction index: Chemkin #1530; RMG #76859 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1325); +- equation: C6H8O(1809) <=> C6H8O(7508) # Reaction 1530 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.28, 2.253, 0.0902, -0.02098] + - [26.7, 1.773, -0.4275, -0.09639] + - [-1.605, -0.3853, 0.2056, 0.1133] + - [-0.5763, 0.07307, 0.05832, -0.0691] + - [-0.1494, 0.02172, -0.06354, 7.295e-03] + - [-0.06466, 7.983e-03, 5.111e-03, 0.01787] + note: |- + Reaction index: Chemkin #1531; RMG #76923 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), C6H8O(7508); +- equation: C6H8O(1809) <=> R1_44(40) + C5H5O(1347) # Reaction 1531 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.64, 1.54, -0.2109, -0.04545] + - [34.23, 0.09985, 0.03054, -6.208e-03] + - [-0.07248, 0.1392, 0.04642, -3.123e-03] + - [-0.01097, 0.01133, 5.095e-03, 2.213e-04] + - [-0.02716, 5.728e-03, 5.032e-03, 1.232e-03] + - [-0.02888, 6.042e-03, 3.444e-03, 1.451e-03] + note: |- + Reaction index: Chemkin #1532; RMG #76924 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), C5H5O(1347); +- equation: C6H8O(1809) <=> H_rad(19) + C6H7O(1777) # Reaction 1532 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.93, 0.4956, -0.3659, -0.03917] + - [28.09, 0.6674, 4.934e-03, -0.01209] + - [-0.3869, 0.08283, 0.02355, -8.314e-03] + - [-0.2353, -0.03143, 0.01926, 3.401e-03] + - [-0.1557, -0.01271, 6.041e-03, 5.522e-03] + - [-0.1071, 9.253e-03, 8.487e-04, 1.93e-03] + note: |- + Reaction index: Chemkin #1533; RMG #77250 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1777); +- equation: C6H8O(5930) <=> C6H8O(1809) # Reaction 1533 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.409, 0.05702, -0.1965, -0.04434] + - [10.9, 0.6049, -0.02887, 0.03133] + - [-0.264, 0.2363, -0.06265, -4.439e-03] + - [-0.1751, 0.1143, -1.236e-03, -7.59e-03] + - [-0.08842, 0.04342, 0.02027, 4.747e-04] + - [-0.04717, 0.0116, 0.01125, 2.968e-03] + note: |- + Reaction index: Chemkin #1534; RMG #79226 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(1809); +- equation: C6H8O(1955) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1) # Reaction 1534 + rate-constant: {A: 1.138786e-03, b: 4.34, Ea: 2.038} + note: |- + Reaction index: Chemkin #1535; RMG #11221 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_2(6), 2BF(1); + Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1955) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1) # Reaction 1535 + rate-constant: {A: 1.138786e-03, b: 4.34, Ea: 2.038} + note: |- + Reaction index: Chemkin #1536; RMG #11222 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_1(4), 2BF(1); + Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1955) + 2BF_radical_3(8) <=> C6H7O(1786) + 2BF(1) # Reaction 1536 + rate-constant: {A: 2.542078e-03, b: 4.34, Ea: 10.278} + note: |- + Reaction index: Chemkin #1537; RMG #11223 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_3(8), 2BF(1); + Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1955) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1) # Reaction 1537 + rate-constant: {A: 7.606867e-04, b: 4.33, Ea: 3.087} + note: |- + Reaction index: Chemkin #1538; RMG #11224 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_0(2), 2BF(1); + Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1955) + C8H11O(10) <=> C6H7O(1786) + 2BF(1) # Reaction 1538 + rate-constant: {A: 4.837004e-03, b: 4.34, Ea: 6.2} + note: |- + Reaction index: Chemkin #1539; RMG #11225 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(10), 2BF(1); + Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1955) + C8H11O(12) <=> C6H7O(1786) + 2BF(1) # Reaction 1539 + rate-constant: {A: 4.837004e-03, b: 4.34, Ea: 6.2} + note: |- + Reaction index: Chemkin #1540; RMG #11226 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(12), 2BF(1); + Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C6H8O(1955) + C8H11O(14) <=> C6H7O(1786) + 2BF(1) # Reaction 1540 + rate-constant: {A: 3.898297e-03, b: 4.34, Ea: -0.94} + note: |- + Reaction index: Chemkin #1541; RMG #11227 + Template reaction: H_Abstraction + Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(14), 2BF(1); + Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(1955) # Reaction 1541 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.87, 0.1441, -0.1935, -0.02638] + - [0.1148, 0.4405, -0.07087, 0.01166] + - [-0.1803, 0.1568, -0.04225, -0.01512] + - [-0.27, 0.07702, -4.987e-03, -3.024e-03] + - [-0.1955, 0.04461, 7.033e-04, 3.637e-03] + - [-0.08907, 0.02199, 9.482e-04, 1.68e-03] + note: |- + Reaction index: Chemkin #1542; RMG #43504 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(1955); C5H5O(1326), C6H8O(1955); +- equation: C6H8O(4572) <=> C6H8O(1955) # Reaction 1542 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.365, 2.973, -0.4825, -0.1126] + - [9.936, 0.3622, 0.1166, -0.01355] + - [-3.018, 0.2086, 0.09417, 0.01785] + - [-0.7835, -0.1966, -0.07088, 4.121e-05] + - [-0.3598, -0.06948, -0.02816, -2.806e-03] + - [-0.1468, 0.07641, 0.02873, 3.818e-04] + note: |- + Reaction index: Chemkin #1543; RMG #76477 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(1955); +- equation: C6H8O(5069) <=> C6H8O(1955) # Reaction 1543 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.6, 2.923, -0.5037, -0.1153] + - [14.77, 0.3095, 0.09442, -0.01605] + - [-2.549, 0.205, 0.09326, 0.01842] + - [-0.6734, -0.191, -0.06724, 1.164e-03] + - [-0.4077, -0.06641, -0.02496, -1.284e-03] + - [-0.2066, 0.08187, 0.03182, 1.301e-03] + note: |- + Reaction index: Chemkin #1544; RMG #76507 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(1955); +- equation: C6H8O(4568) <=> C6H8O(1955) # Reaction 1544 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.3, 2.924, -0.5032, -0.1153] + - [14.46, 0.3107, 0.09491, -0.016] + - [-2.538, 0.2051, 0.09328, 0.01841] + - [-0.6947, -0.1911, -0.06732, 1.136e-03] + - [-0.4121, -0.06648, -0.02503, -1.322e-03] + - [-0.2008, 0.08176, 0.03175, 1.277e-03] + note: |- + Reaction index: Chemkin #1545; RMG #76537 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(1955); +- equation: C6H8O(1955) <=> C6H8O(3458) # Reaction 1545 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.08, -1.093, -0.1888, -0.07817] + - [17.55, 1.132, -0.02233, 0.03844] + - [-0.04991, 0.4247, -0.07919, -6.82e-03] + - [-0.5008, 0.2201, 0.01957, -0.02571] + - [-0.3163, 0.07544, 0.0486, -1.605e-03] + - [-0.1227, 7.182e-03, 0.01862, 0.01125] + note: |- + Reaction index: Chemkin #1546; RMG #78121 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), C6H8O(3458); +- equation: C6H8O(5080) <=> C6H8O(1955) # Reaction 1546 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.16, 2.854, -0.5458, -0.1339] + - [15.03, 0.2498, 0.06249, -0.02625] + - [-2.616, 0.1607, 0.06852, 9.399e-03] + - [-0.6877, -0.2096, -0.07747, -2.486e-03] + - [-0.4077, -0.06536, -0.02394, -7.065e-04] + - [-0.2149, 0.09113, 0.03707, 3.112e-03] + note: |- + Reaction index: Chemkin #1547; RMG #76597 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(1955); +- equation: C6H8O(1955) <=> C6H8O(4569) # Reaction 1547 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.08, -1.278, 0.212, -0.01706] + - [19.69, 1.838, -0.03425, 3.189e-03] + - [-0.9087, -0.3538, -0.2246, 0.07224] + - [-0.9117, 0.01558, 0.1306, 0.0568] + - [-0.3729, 0.04431, -0.08367, -0.06654] + - [-0.138, -0.03735, -0.092, -2.755e-03] + note: |- + Reaction index: Chemkin #1548; RMG #78123 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), C6H8O(4569); +- equation: C6H8O(3457) <=> C6H8O(1955) # Reaction 1548 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.9, 3.03, -0.444, -0.09412] + - [22.25, 0.2146, 0.04953, -0.02831] + - [-2.405, 0.135, 0.08232, 0.03065] + - [-0.6761, -0.0196, 0.01412, 0.01728] + - [-0.3461, -0.03303, -0.02225, -9.143e-03] + - [-0.1865, -0.0114, -2.303e-03, 2.797e-03] + note: |- + Reaction index: Chemkin #1549; RMG #76656 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(1955); +- equation: C6H8O(1955) <=> C6H8O(1809) # Reaction 1549 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.993, 0.8985, -0.1747, 2.566e-03] + - [2.822, 0.893, -0.02904, -0.0489] + - [-0.2618, 0.1916, 0.06446, -7.648e-03] + - [-0.09406, 0.01706, 0.02372, 0.01225] + - [-0.06528, 0.01938, 1.055e-03, 6.323e-03] + - [-0.05161, 0.02056, -1.86e-04, 1.879e-03] + note: |- + Reaction index: Chemkin #1550; RMG #78022 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), C6H8O(1809); +- equation: C6H8O(4572) <=> H_rad(19) + C6H7O(1777) # Reaction 1550 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.44, 1.197, -0.3831, -0.09468] + - [11.69, 0.501, 0.1837, 7.728e-04] + - [-2.918, 0.1449, 0.07001, 0.01573] + - [-1.077, -0.2033, -0.07675, -1.962e-03] + - [-0.4545, -0.04155, -0.02343, -6.819e-03] + - [-0.08546, 0.05763, 0.02117, -4.066e-04] + note: |- + Reaction index: Chemkin #1551; RMG #77810 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1777); +- equation: C6H8O(5069) <=> H_rad(19) + C6H7O(1777) # Reaction 1551 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.78, 1.166, -0.398, -0.0983] + - [16.39, 0.4863, 0.1749, -2.472e-03] + - [-2.481, 0.1572, 0.07444, 0.01579] + - [-0.9456, -0.204, -0.07656, -1.623e-03] + - [-0.4721, -0.04839, -0.02542, -6.379e-03] + - [-0.1245, 0.05853, 0.02129, -5.423e-04] + note: |- + Reaction index: Chemkin #1552; RMG #77837 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1777); +- equation: C6H8O(4568) <=> H_rad(19) + C6H7O(1777) # Reaction 1552 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.49, 1.166, -0.3977, -0.09823] + - [16.09, 0.4866, 0.1751, -2.408e-03] + - [-2.469, 0.1569, 0.07434, 0.01578] + - [-0.9674, -0.204, -0.07657, -1.63e-03] + - [-0.4773, -0.04824, -0.02538, -6.389e-03] + - [-0.1192, 0.05851, 0.02128, -5.4e-04] + note: |- + Reaction index: Chemkin #1553; RMG #77864 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1777); +- equation: C6H8O(3458) <=> H_rad(19) + C6H7O(1777) # Reaction 1553 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.07, 1.134, -0.413, -0.1017] + - [25.49, 0.4674, 0.1646, -5.7e-03] + - [-2.733, 0.1669, 0.07784, 0.01578] + - [-0.812, -0.2039, -0.076, -1.236e-03] + - [-0.2664, -0.05398, -0.02683, -5.845e-03] + - [-0.01908, 0.05979, 0.02165, -5.855e-04] + note: |- + Reaction index: Chemkin #1554; RMG #77891 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1777); +- equation: C6H8O(5080) <=> H_rad(19) + C6H7O(1777) # Reaction 1554 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.36, 1.114, -0.4308, -0.1142] + - [16.63, 0.4554, 0.1569, -9.387e-03] + - [-2.556, 0.1291, 0.05698, 7.993e-03] + - [-0.9617, -0.2177, -0.08485, -5.16e-03] + - [-0.4713, -0.05001, -0.02611, -6.434e-03] + - [-0.1323, 0.06227, 0.02356, 4.373e-04] + note: |- + Reaction index: Chemkin #1555; RMG #77918 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1777); +- equation: C6H8O(4569) <=> H_rad(19) + C6H7O(1777) # Reaction 1555 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.84, 1.119, -0.4188, -0.1019] + - [28.26, 0.4422, 0.1538, -7.213e-03] + - [-3.497, 0.1356, 0.06159, 0.01095] + - [-1.089, -0.254, -0.1033, -0.01061] + - [-0.2528, -0.11, -0.05815, -0.0172] + - [0.09471, 0.02937, 3.69e-03, -7.753e-03] + note: |- + Reaction index: Chemkin #1556; RMG #77945 + PDep reaction: PDepNetwork #419 + Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1777); +- equation: C6H8O(3457) <=> H_rad(19) + C6H7O(1777) # Reaction 1556 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.39, 1.239, -0.3545, -0.08051] + - [23.73, 0.4395, 0.1481, -0.01227] + - [-1.944, 0.1529, 0.08281, 0.02583] + - [-0.5963, -0.06834, -0.01198, 0.01167] + - [-0.3505, -0.04159, -0.02847, -0.01135] + - [-0.1928, -9.858e-03, -4.588e-03, -1.21e-04] + note: |- + Reaction index: Chemkin #1557; RMG #77972 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1777); +- equation: C6H8O(1955) <=> H_rad(19) + C6H7O(1786) # Reaction 1557 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.23, 1.133, 0.01417, -2.609e-03] + - [22.62, 0.3033, -0.115, 0.03165] + - [-0.3769, 0.2733, -0.0171, -0.04075] + - [-0.3464, 0.1326, 0.04024, -0.01539] + - [-0.229, 0.02547, 0.02382, 4.427e-03] + - [-0.1094, -0.01383, 4.105e-04, 5.57e-03] + note: |- + Reaction index: Chemkin #1558; RMG #77999 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1786); +- equation: C6H8O(1955) <=> H_rad(19) + C6H7O(1777) # Reaction 1558 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.76, 1.319, -0.06146, -0.01981] + - [25.28, 0.4119, -0.04984, 0.02163] + - [-0.3819, 0.1871, 0.02333, -0.03116] + - [-0.3269, 0.04063, 0.04199, -4.173e-03] + - [-0.2275, -0.01506, 0.01231, 0.01093] + - [-0.1219, -0.01869, -5.871e-03, 6.316e-03] + note: |- + Reaction index: Chemkin #1559; RMG #78000 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1777); +- equation: C2H4(103) + C6H8O(1809) <=> C2H5(127) + C6H7O(1325) # Reaction 1559 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.91, -0.4227, -0.2075, -0.05039] + - [23.77, 0.3403, 0.1476, 0.01869] + - [9.039e-03, 0.08835, 0.05503, 0.02198] + - [-0.1299, 7.49e-03, 0.01021, 8.743e-03] + - [-0.06878, -0.01148, -4.504e-03, 5.344e-04] + - [-0.01728, -9.446e-03, -5.42e-03, -1.792e-03] + note: |- + Reaction index: Chemkin #1560; RMG #78078 + PDep reaction: PDepNetwork #943 + Flux pairs: C6H8O(1809), C6H7O(1325); C2H4(103), C2H5(127); +- equation: C6H8O(1955) <=> C6H8O(7508) # Reaction 1560 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.77, 2.225, -0.05864, -0.08079] + - [24.36, 1.696, -0.2777, -0.045] + - [-2.328, -0.5341, 0.3703, 0.1004] + - [-1.014, 0.1084, 0.02629, -0.07095] + - [-0.2999, -0.1053, -0.1042, 0.05169] + - [-0.1511, -0.06125, 0.05661, 1.435e-03] + note: |- + Reaction index: Chemkin #1561; RMG #78124 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), C6H8O(7508); +- equation: C6H8O(1955) <=> H_rad(19) + C6H7O(1325) # Reaction 1561 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.91, 0.945, -0.3601, -0.04411] + - [28.65, 0.7169, 0.1374, -0.04356] + - [-0.7698, 0.1564, 0.08355, 0.02213] + - [-0.4645, -0.04523, 0.0147, 0.01305] + - [-0.2832, -0.02257, -8.184e-03, 3.058e-03] + - [-0.1345, 0.01088, -3.907e-03, -1.686e-03] + note: |- + Reaction index: Chemkin #1562; RMG #78126 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1325); +- equation: C6H8O(1955) <=> R1_44(40) + C5H5O(1347) # Reaction 1562 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.28, 1.519, -0.244, -0.07077] + - [30.36, 0.2114, 0.08871, 9.248e-03] + - [-2.523, 0.2615, 0.1173, 0.02251] + - [-1.14, -0.07, -0.01368, 0.01318] + - [-0.415, -0.0524, -0.01898, -3.87e-05] + - [-0.1247, 0.01296, -1.306e-03, -5.821e-03] + note: |- + Reaction index: Chemkin #1563; RMG #78127 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), R1_44(40); C6H8O(1955), C5H5O(1347); +- equation: hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1955) # Reaction 1563 + rate-constant: {A: 5.257006e-03, b: 4.406, Ea: 19.662} + note: |- + Reaction index: Chemkin #1564; RMG #78426 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1955); + Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: hydroperoxyl(17) + C6H7O(1777) <=> O2(16) + C6H8O(1955) # Reaction 1564 + rate-constant: {A: 2.288943, b: 3.622, Ea: 19.032} + note: |- + Reaction index: Chemkin #1565; RMG #78427 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1777), C6H8O(1955); + Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C5H5O3(1665) <=> O2(16) + C5H5O(1326) # Reaction 1565 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.774, 0.4944, -0.1703, 3.209e-03] + - [2.646, 0.7073, -0.1007, -0.011] + - [-0.1161, 0.2503, 5.123e-03, -0.03514] + - [-0.08659, 0.09805, 0.03008, -0.01434] + - [-0.05993, 0.05081, 0.01878, -3.252e-03] + - [-0.0329, 0.0193, 0.01058, 7.434e-06] + note: |- + Reaction index: Chemkin #1566; RMG #78607 + PDep reaction: PDepNetwork #957 + Flux pairs: C5H5O3(1665), O2(16); C5H5O3(1665), C5H5O(1326); +- equation: C5H5O3(1665) <=> C5H5O3(1621) # Reaction 1566 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.882, 2.328, -0.1432, -5.798e-03] + - [1.775, 0.6187, -0.08525, 7.021e-03] + - [-0.1847, 0.3007, -0.03375, -0.02528] + - [-0.04199, 0.1563, 1.645e-03, -0.01656] + - [-0.06668, 0.07866, 0.01098, -7.023e-03] + - [-0.06801, 0.02795, 0.01185, -2.558e-03] + note: |- + Reaction index: Chemkin #1567; RMG #78521 + PDep reaction: PDepNetwork #957 + Flux pairs: C5H5O3(1665), C5H5O3(1621); +- equation: C5H5O3(1665) <=> C5H5O3(1619) # Reaction 1567 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.23, 3.96, -0.02774, -0.01526] + - [23.68, -7.3e-03, -4.923e-03, -2.597e-03] + - [-1.549, 3.256e-03, 2.219e-03, 1.196e-03] + - [-0.5256, 9.827e-03, 6.645e-03, 3.524e-03] + - [-0.4136, 8.934e-03, 6.03e-03, 3.187e-03] + - [-0.2159, 2.433e-03, 1.627e-03, 8.441e-04] + note: |- + Reaction index: Chemkin #1568; RMG #78605 + PDep reaction: PDepNetwork #957 + Flux pairs: C5H5O3(1665), C5H5O3(1619); +- equation: C5H5O3(1620) <=> C5H5O3(1665) # Reaction 1568 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.77, 3.957, -0.02853, -0.01488] + - [23.91, -0.02409, -0.01544, -7.354e-03] + - [-1.46, 5.535e-03, 3.803e-03, 2.074e-03] + - [-0.3711, 0.01647, 0.01053, 4.981e-03] + - [-0.2675, 0.01372, 8.553e-03, 3.825e-03] + - [-0.07771, 4.887e-03, 2.896e-03, 1.143e-03] + note: |- + Reaction index: Chemkin #1569; RMG #10490 + PDep reaction: PDepNetwork #95 + Flux pairs: C5H5O3(1620), C5H5O3(1665); +- equation: C5H5O3(1765) <=> C5H5O3(1665) # Reaction 1569 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.05, 3.945, -0.0374, -0.0204] + - [25.94, -0.0151, -0.01013, -5.286e-03] + - [-1.466, 7.668e-03, 5.181e-03, 2.744e-03] + - [-0.5299, 0.01669, 0.01117, 5.815e-03] + - [-0.4209, 0.0134, 8.952e-03, 4.634e-03] + - [-0.1886, 3.049e-03, 2.01e-03, 1.013e-03] + note: |- + Reaction index: Chemkin #1570; RMG #33330 + PDep reaction: PDepNetwork #375 + Flux pairs: C5H5O3(1765), C5H5O3(1665); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1665) # Reaction 1570 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.643, -4.992e-03, -3.454e-03, -1.919e-03] + - [15.09, 6.999e-04, 4.835e-04, 2.679e-04] + - [0.0886, 3.748e-03, 2.581e-03, 1.42e-03] + - [0.0963, -9.397e-04, -6.421e-04, -3.484e-04] + - [-3.875e-04, -1.295e-03, -8.869e-04, -4.827e-04] + - [-0.01841, -5.66e-05, -4.69e-05, -3.389e-05] + note: |- + Reaction index: Chemkin #1571; RMG #48489 + PDep reaction: PDepNetwork #58 + Flux pairs: C5H5O(1326), C5H5O3(1665); hydroperoxyl(17), H_rad(19); +- equation: C7H8O(1423) <=> CO(108) + C6H8(6849) # Reaction 1571 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.56, 0.1858, -0.2293, -0.03676] + - [19.19, 0.5656, -0.05705, 0.01787] + - [-0.3504, 0.1893, -0.03168, -0.02276] + - [-0.2281, 0.1041, 0.01096, -8.999e-03] + - [-0.1343, 0.06817, 9.813e-03, 6.117e-04] + - [-0.07924, 0.03577, 3.573e-03, 5.844e-04] + note: |- + Reaction index: Chemkin #1572; RMG #38285 + PDep reaction: PDepNetwork #279 + Flux pairs: C7H8O(1423), CO(108); C7H8O(1423), C6H8(6849); +- equation: C7H8O(4796) <=> CO(108) + C6H8(6849) # Reaction 1572 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.59, -0.4522, -0.07093, -0.01807] + - [21.05, 0.9076, -0.2358, 0.03906] + - [0.07989, 0.531, -0.01686, -0.05945] + - [-0.1845, 0.1916, 0.07471, -7.577e-03] + - [-0.1641, 5.802e-04, 0.03812, 0.01447] + - [-0.1069, -0.04367, -6.035e-03, 6.508e-03] + note: |- + Reaction index: Chemkin #1573; RMG #55003 + PDep reaction: PDepNetwork #468 + Flux pairs: C7H8O(4796), CO(108); C7H8O(4796), C6H8(6849); +- equation: C6H8(6849) <=> cC6H8-13(1049) # Reaction 1573 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.347, 1.674, -0.2588, -0.05304] + - [-0.6884, 0.446, 0.02867, 0.02159] + - [-0.4075, 0.2291, -0.01299, 0.01571] + - [-0.2411, 0.1289, -0.01025, 2.744e-03] + - [-0.1159, 0.0573, -4.675e-03, -3.612e-03] + - [-0.03858, 0.01708, -1.506e-03, -5.419e-03] + note: |- + Reaction index: Chemkin #1574; RMG #78709 + PDep reaction: PDepNetwork #958 + Flux pairs: C6H8(6849), cC6H8-13(1049); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(8620) # Reaction 1574 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.447, 0.2109, -0.2105, -0.02903] + - [0.931, 0.5353, -0.08492, 6.249e-03] + - [-0.1338, 0.1906, -0.0381, -0.01643] + - [-0.3367, 0.07208, 2.64e-03, -1.757e-03] + - [-0.1665, 0.02698, 6.75e-03, 4.217e-03] + - [-0.03386, 6.335e-03, 5.136e-03, 1.345e-03] + note: |- + Reaction index: Chemkin #1575; RMG #48400 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(8620); C5H5O(1326), C6H8O(8620); +- equation: C6H8O(8620) <=> C6H8O(1809) # Reaction 1575 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.961, 1.827, -0.2081, -0.05534] + - [0.3713, 0.4622, 0.03696, 0.02512] + - [-0.4208, 0.17, -0.04508, 9.557e-03] + - [-0.2418, 0.1219, -0.02023, -9.308e-04] + - [-0.1041, 0.07601, 3.103e-03, 6.552e-05] + - [-0.02813, 0.03085, 6.534e-03, 5.673e-04] + note: |- + Reaction index: Chemkin #1576; RMG #80370 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(1809); +- equation: C6H8O(4572) <=> C6H8O(8620) # Reaction 1576 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.99, 3.017, -0.4638, -0.1099] + - [10.29, 0.4056, 0.1355, -0.011] + - [-3.158, 0.2093, 0.09431, 0.01755] + - [-0.926, -0.2015, -0.07374, -6.723e-04] + - [-0.3419, -0.07139, -0.03031, -3.819e-03] + - [-0.07339, 0.07128, 0.02622, -1.351e-04] + note: |- + Reaction index: Chemkin #1577; RMG #77812 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(8620); +- equation: C6H8O(8620) <=> C6H8O(5069) # Reaction 1577 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.21, 2.97, -0.4837, -0.1127] + - [14.69, 0.36, 0.1157, -0.01359] + - [-2.692, 0.2092, 0.09443, 0.01792] + - [-0.8111, -0.1962, -0.07068, 7.48e-05] + - [-0.3808, -0.06949, -0.02807, -2.748e-03] + - [-0.1266, 0.07676, 0.0289, 4.157e-04] + note: |- + Reaction index: Chemkin #1578; RMG #80374 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(5069); +- equation: C6H8O(4568) <=> C6H8O(8620) # Reaction 1578 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.95, 2.971, -0.4832, -0.1126] + - [14.78, 0.361, 0.1162, -0.01354] + - [-2.688, 0.2092, 0.09443, 0.01791] + - [-0.8324, -0.1963, -0.07075, 5.599e-05] + - [-0.3862, -0.06954, -0.02813, -2.775e-03] + - [-0.1222, 0.07664, 0.02884, 4.003e-04] + note: |- + Reaction index: Chemkin #1579; RMG #77866 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(8620); +- equation: C6H8O(8620) <=> C6H8O(3458) # Reaction 1579 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.72, 2.922, -0.5043, -0.1154] + - [14.23, 0.3078, 0.09368, -0.01614] + - [-2.894, 0.2047, 0.09316, 0.01843] + - [-0.6676, -0.1908, -0.06714, 1.206e-03] + - [-0.1928, -0.06631, -0.02485, -1.228e-03] + - [-0.03728, 0.082, 0.0319, 1.336e-03] + note: |- + Reaction index: Chemkin #1580; RMG #80375 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(3458); +- equation: C6H8O(8620) <=> C6H8O(5080) # Reaction 1580 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.44, 2.905, -0.5238, -0.1306] + - [14.77, 0.3066, 0.08699, -0.02293] + - [-2.799, 0.1685, 0.07136, 9.233e-03] + - [-0.8158, -0.2139, -0.08062, -3.64e-03] + - [-0.3671, -0.06922, -0.02765, -2.451e-03] + - [-0.1289, 0.08471, 0.03335, 1.932e-03] + note: |- + Reaction index: Chemkin #1581; RMG #80376 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(5080); +- equation: C6H8O(8620) <=> C6H8O(4569) # Reaction 1581 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.86, 2.872, -0.5169, -0.112] + - [12.83, 0.2128, 0.06585, -0.01261] + - [-3.732, 0.1133, 0.05868, 0.01548] + - [-0.9088, -0.2765, -0.1077, -8.685e-03] + - [-0.1183, -0.1341, -0.0634, -0.01521] + - [0.1009, 0.05669, 0.01303, -8.491e-03] + note: |- + Reaction index: Chemkin #1582; RMG #80377 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(4569); +- equation: C6H8O(8620) <=> C6H8O(3457) # Reaction 1582 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.41, 3.196, -0.3719, -0.08242] + - [14.84, 0.4053, 0.1348, -0.0115] + - [-2.932, 0.1165, 0.07665, 0.03451] + - [-0.7406, -0.07673, -0.01256, 0.01351] + - [-0.246, -0.01726, -0.02136, -0.01399] + - [-0.1061, 0.02352, 9.85e-03, 1.764e-03] + note: |- + Reaction index: Chemkin #1583; RMG #80371 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(3457); +- equation: C6H8O(8620) <=> C6H8O(1955) # Reaction 1583 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.963, 3.259, -0.01498, -0.08598] + - [0.2372, -0.1287, 0.1566, 0.05939] + - [-0.315, 0.03058, -0.06883, 0.04649] + - [-0.2816, 0.1489, -0.05612, 4.87e-03] + - [-0.1824, 0.102, -5.877e-03, -8.543e-03] + - [-0.06346, 0.02689, 0.01089, -4.621e-03] + note: |- + Reaction index: Chemkin #1584; RMG #80102 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(1955); +- equation: C6H8O(6376) <=> C6H8O(5930) # Reaction 1584 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.071, 1.46, 0.02626, -0.05525] + - [2.941, 0.2263, -0.05188, 0.08708] + - [-0.1481, 0.2737, -0.1048, -0.01314] + - [-0.2188, 0.1384, 0.01433, -0.03511] + - [-0.0975, 0.02795, 0.03325, -2.008e-03] + - [-0.04475, -1.382e-03, 2.316e-03, 8.854e-03] + note: |- + Reaction index: Chemkin #1585; RMG #80113 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(5930); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(6376) # Reaction 1585 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.71, 0.2499, -0.2198, -0.03111] + - [0.2735, 0.588, -0.08996, 2.439e-03] + - [-0.2644, 0.2048, -0.03254, -0.01687] + - [-0.2753, 0.06381, 8.577e-03, -5.48e-04] + - [-0.1454, 0.01348, 0.01052, 4.695e-03] + - [-0.05513, -3.179e-03, 7.046e-03, 1.242e-03] + note: |- + Reaction index: Chemkin #1586; RMG #48359 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(6376); C5H5O(1326), C6H8O(6376); +- equation: C6H8O(6376) <=> C6H8O(1809) # Reaction 1586 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.584, 1.944, -0.2048, -0.05003] + - [-0.6288, 0.5727, 0.01028, 0.02928] + - [-0.3999, 0.2117, -0.0629, 3.313e-03] + - [-0.2123, 0.1276, -0.01517, -5.711e-03] + - [-0.102, 0.06203, 0.01362, -6.43e-04] + - [-0.0517, 0.01735, 0.01177, 1.533e-03] + note: |- + Reaction index: Chemkin #1587; RMG #80774 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(1809); +- equation: C6H8O(4572) <=> C6H8O(6376) # Reaction 1587 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.27, 3.041, -0.4531, -0.1081] + - [9.339, 0.4285, 0.1457, -9.331e-03] + - [-3.387, 0.2082, 0.09397, 0.01747] + - [-0.9014, -0.204, -0.07516, -9.952e-04] + - [-0.3269, -0.07156, -0.03106, -4.301e-03] + - [-0.08548, 0.06866, 0.02502, -3.277e-04] + note: |- + Reaction index: Chemkin #1588; RMG #77815 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(6376); +- equation: C6H8O(6376) <=> C6H8O(5069) # Reaction 1588 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.49, 2.997, -0.4721, -0.111] + - [12.26, 0.3875, 0.1276, -0.01204] + - [-2.93, 0.2103, 0.09477, 0.01774] + - [-0.7888, -0.1992, -0.07249, -3.995e-04] + - [-0.3705, -0.07098, -0.02957, -3.417e-03] + - [-0.1422, 0.07355, 0.02728, 5.382e-05] + note: |- + Reaction index: Chemkin #1589; RMG #80778 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(5069); +- equation: C6H8O(6376) <=> C6H8O(4568) # Reaction 1589 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.53, 2.998, -0.4717, -0.111] + - [12.35, 0.3885, 0.128, -0.01199] + - [-2.926, 0.2103, 0.09476, 0.01773] + - [-0.8102, -0.1994, -0.07256, -4.139e-04] + - [-0.376, -0.07101, -0.02961, -3.438e-03] + - [-0.1379, 0.07343, 0.02723, 4.3e-05] + note: |- + Reaction index: Chemkin #1590; RMG #80776 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(4568); +- equation: C6H8O(6376) <=> C6H8O(3458) # Reaction 1590 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.02, 2.951, -0.4921, -0.1138] + - [11.78, 0.3392, 0.1069, -0.01463] + - [-3.138, 0.2078, 0.09407, 0.01812] + - [-0.6426, -0.1939, -0.06924, 4.914e-04] + - [-0.1777, -0.0682, -0.02682, -2.184e-03] + - [-0.04982, 0.07904, 0.03013, 7.462e-04] + note: |- + Reaction index: Chemkin #1591; RMG #80779 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(3458); +- equation: C6H8O(6376) <=> C6H8O(5080) # Reaction 1591 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.72, 2.934, -0.5111, -0.1287] + - [12.33, 0.3379, 0.1007, -0.02092] + - [-3.039, 0.1718, 0.07266, 9.224e-03] + - [-0.7938, -0.2163, -0.08223, -4.123e-03] + - [-0.3568, -0.07111, -0.02941, -3.233e-03] + - [-0.1445, 0.08077, 0.03132, 1.436e-03] + note: |- + Reaction index: Chemkin #1592; RMG #80780 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(5080); +- equation: C6H8O(6376) <=> C6H8O(4569) # Reaction 1592 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.16, 2.908, -0.5036, -0.1114] + - [10.38, 0.2573, 0.0817, -0.01251] + - [-3.982, 0.1263, 0.06233, 0.01479] + - [-0.8941, -0.2754, -0.1079, -8.865e-03] + - [-0.1127, -0.1369, -0.06473, -0.01513] + - [0.08495, 0.05067, 0.01088, -8.262e-03] + note: |- + Reaction index: Chemkin #1593; RMG #80781 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(4569); +- equation: C6H8O(6376) <=> C6H8O(3457) # Reaction 1593 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.727, 3.212, -0.3647, -0.08106] + - [12.37, 0.4258, 0.1442, -9.75e-03] + - [-3.149, 0.1241, 0.07942, 0.03444] + - [-0.6888, -0.07606, -0.01277, 0.01317] + - [-0.2244, -0.01761, -0.02168, -0.01411] + - [-0.1252, 0.0224, 9.24e-03, 1.586e-03] + note: |- + Reaction index: Chemkin #1594; RMG #80775 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(3457); +- equation: C6H8O(6376) <=> C6H8O(1955) # Reaction 1594 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.528, 3.291, 1.92e-03, -0.07547] + - [-0.7316, -0.05841, 0.1145, 0.07723] + - [-0.2509, 0.1137, -0.1093, 0.03545] + - [-0.241, 0.1808, -0.05067, -0.0137] + - [-0.1777, 0.08745, 0.01289, -0.01444] + - [-0.08308, 7.41e-03, 0.01802, -1.127e-03] + note: |- + Reaction index: Chemkin #1595; RMG #80106 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(1955); +- equation: C6H8O(4572) <=> C6H8O(5930) # Reaction 1595 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.973, 1.195, -0.5027, -0.09519] + - [9.679, 0.6499, 0.07558, 2.834e-03] + - [-3.36, 0.2909, 0.07175, 0.01484] + - [-0.8898, -0.2151, -0.06512, -7.494e-03] + - [-0.3035, -0.1039, -0.02041, -5.782e-03] + - [-0.0729, 0.06056, 0.02056, 3.589e-03] + note: |- + Reaction index: Chemkin #1596; RMG #79158 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(5930); +- equation: C6H8O(5930) <=> C6H8O(1955) # Reaction 1596 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.55, 1.316, 0.03803, -0.06984] + - [10.89, 5.508e-03, 0.0352, 0.09352] + - [-0.1107, 0.1762, -0.1176, 0.01556] + - [-0.2069, 0.1748, -0.02724, -0.02366] + - [-0.1633, 0.06712, 0.02257, -0.01149] + - [-0.07741, 2.642e-03, 0.01442, 2.873e-03] + note: |- + Reaction index: Chemkin #1597; RMG #79225 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(1955); +- equation: C6H8O(3457) <=> C6H8O(5930) # Reaction 1597 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.58, 1.195, -0.454, -0.07905] + - [21.96, 0.4557, 0.03167, -0.0117] + - [-2.651, 0.2519, 0.06448, 0.03052] + - [-0.7059, 0.0147, 3.828e-03, 0.01099] + - [-0.2944, -0.02698, -0.02365, -0.0144] + - [-0.147, -0.01424, -3.317e-03, 4.087e-04] + note: |- + Reaction index: Chemkin #1598; RMG #79935 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(5930); +- equation: C6H8O(4568) <=> C6H8O(5930) # Reaction 1598 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.93, 1.122, -0.5125, -0.09765] + - [14.19, 0.562, 0.0717, 1.151e-03] + - [-2.879, 0.2709, 0.07794, 0.01609] + - [-0.7926, -0.2093, -0.06396, -6.554e-03] + - [-0.35, -0.0924, -0.02202, -5.475e-03] + - [-0.1239, 0.07261, 0.02183, 3.031e-03] + note: |- + Reaction index: Chemkin #1599; RMG #79667 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(5930); +- equation: C6H8O(5069) <=> C6H8O(5930) # Reaction 1599 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.22, 1.121, -0.5127, -0.09771] + - [14.5, 0.5601, 0.07159, 1.109e-03] + - [-2.89, 0.2705, 0.07808, 0.01612] + - [-0.7711, -0.2091, -0.06393, -6.532e-03] + - [-0.3453, -0.09216, -0.02204, -5.463e-03] + - [-0.1296, 0.07286, 0.02187, 3.023e-03] + note: |- + Reaction index: Chemkin #1600; RMG #79600 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(5930); +- equation: C6H8O(5930) <=> C6H8O(3458) # Reaction 1600 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.35, 1.04, -0.5223, -0.1004] + - [21.63, 0.4566, 0.06711, -1.011e-03] + - [-2.955, 0.2425, 0.08354, 0.01745] + - [-0.5976, -0.2041, -0.06206, -5.099e-03] + - [-0.1586, -0.08108, -0.02164, -4.687e-03] + - [-0.04092, 0.08145, 0.02525, 2.768e-03] + note: |- + Reaction index: Chemkin #1601; RMG #79231 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(3458); +- equation: C6H8O(5080) <=> C6H8O(5930) # Reaction 1601 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.78, 1.053, -0.5501, -0.1149] + - [14.75, 0.5031, 0.04732, -7.132e-03] + - [-2.954, 0.2272, 0.05747, 7.993e-03] + - [-0.7846, -0.2281, -0.07316, -0.01013] + - [-0.3457, -0.09256, -0.0219, -5.347e-03] + - [-0.1387, 0.08006, 0.0258, 4.286e-03] + note: |- + Reaction index: Chemkin #1602; RMG #79801 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(5930); +- equation: C6H8O(5930) <=> C6H8O(4569) # Reaction 1602 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.48, 0.9936, -0.5304, -0.09885] + - [20.24, 0.3656, 0.04933, -3.344e-04] + - [-3.789, 0.1473, 0.0601, 0.01314] + - [-0.8408, -0.3026, -0.09308, -0.01473] + - [-0.08735, -0.1651, -0.0545, -0.01706] + - [0.09741, 0.04519, 7.21e-03, -5.175e-03] + note: |- + Reaction index: Chemkin #1603; RMG #79233 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(4569); +- equation: C6H8O(5930) <=> C6H8O(7508) # Reaction 1603 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.47, 1.491, -0.3774, -0.0573] + - [23.05, 0.8095, 0.1038, 0.01628] + - [-2.823, 0.2921, 0.03652, 0.02954] + - [-0.833, -0.04256, -0.03258, 1.65e-03] + - [-0.3455, -0.02105, -0.01941, -0.0195] + - [-0.1305, 0.01061, 8.677e-03, 5.319e-04] + note: |- + Reaction index: Chemkin #1604; RMG #79234 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(7508); +- equation: C6H8O(8620) <=> C6H8O(5930) # Reaction 1604 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.466, 1.417, 0.03504, -0.0565] + - [4.535, 0.127, -0.02855, 0.08564] + - [-0.04007, 0.2573, -0.1108, 8.255e-04] + - [-0.2841, 0.1571, -2.463e-03, -0.0348] + - [-0.1189, 0.03946, 0.03393, -7.46e-03] + - [-0.01511, -4.06e-03, 9.373e-03, 7.428e-03] + note: |- + Reaction index: Chemkin #1605; RMG #80379 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(5930); +- equation: C6H8O(5930) <=> H_rad(19) + C6H7O(1786) # Reaction 1605 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.43, -0.2041, -0.1025, -1.13e-03] + - [21.35, 0.3661, -0.0563, -7.582e-04] + - [-0.1934, 0.2086, -0.01209, -0.01302] + - [-0.2253, 0.1039, 4.184e-03, 2.323e-03] + - [-0.1624, 0.04058, -2.347e-03, 1.87e-03] + - [-0.09437, 0.01102, -5.754e-03, -1.769e-03] + note: |- + Reaction index: Chemkin #1606; RMG #79236 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1786); +- equation: C6H8O(5930) <=> H_rad(19) + C6H7O(1777) # Reaction 1606 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.56, 0.01281, -0.1216, -0.01965] + - [23.87, 0.3925, -0.05138, 0.01775] + - [-0.3213, 0.2179, -0.03787, -4.723e-03] + - [-0.2849, 0.1004, -8.93e-03, -3.801e-03] + - [-0.19, 0.02773, 9.03e-04, -1.876e-03] + - [-0.1052, -1.633e-03, 1.287e-03, -1.633e-05] + note: |- + Reaction index: Chemkin #1607; RMG #79237 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1777); +- equation: C6H8O(5930) <=> H_rad(19) + C6H7O(1325) # Reaction 1607 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.23, -0.5338, -0.3534, -0.03926] + - [26.79, 0.8623, 0.09974, -4.771e-03] + - [-0.7618, 0.1583, 3.384e-03, 0.03015] + - [-0.4506, 0.01545, -0.01912, -2.105e-03] + - [-0.2214, 1.276e-04, -5.8e-03, -9.087e-03] + - [-0.08861, 9.46e-03, 4.017e-03, -2.233e-03] + note: |- + Reaction index: Chemkin #1608; RMG #79239 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1325); +- equation: C6H8O(5930) <=> R1_44(40) + C5H5O(1347) # Reaction 1608 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.14, -0.02219, -0.2868, -0.04888] + - [28.11, 0.7538, -0.03181, 0.02651] + - [-2.655, 0.3955, 0.0311, 0.01012] + - [-1.09, -0.06839, -0.01927, -0.01068] + - [-0.3524, -0.07477, 8.817e-03, -8.257e-03] + - [-0.071, -9.831e-03, 0.01024, 2.279e-03] + note: |- + Reaction index: Chemkin #1609; RMG #79240 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), R1_44(40); C6H8O(5930), C5H5O(1347); +- equation: C6H8O(6376) <=> C6H8O(8620) # Reaction 1609 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.674, 3.566, 0.05586, -0.02464] + - [0.8815, -0.2367, -0.02032, 0.02566] + - [0.1686, 0.299, -0.09886, 0.03394] + - [-0.3266, 0.1951, -0.01825, -0.02474] + - [-0.1594, 0.01022, 0.03274, -0.02215] + - [-5.488e-05, -0.0168, 0.0172, 6.699e-03] + note: |- + Reaction index: Chemkin #1610; RMG #80108 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(8620); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(8883) # Reaction 1610 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.023, 0.2017, -0.2082, -0.02862] + - [1.012, 0.5229, -0.08338, 7.064e-03] + - [0.02852, 0.187, -0.03913, -0.0163] + - [-0.3067, 0.07365, 1.372e-03, -2.001e-03] + - [-0.2041, 0.02988, 5.879e-03, 4.124e-03] + - [-0.06863, 8.541e-03, 4.613e-03, 1.392e-03] + note: |- + Reaction index: Chemkin #1611; RMG #50597 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(8883); C5H5O(1326), C6H8O(8883); +- equation: C6H8O(8883) <=> C6H8O(1809) # Reaction 1611 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.605, 1.792, -0.2116, -0.05686] + - [0.7996, 0.4382, 0.04468, 0.02304] + - [-0.3819, 0.16, -0.03788, 0.01117] + - [-0.2183, 0.1206, -0.01883, 4.286e-04] + - [-0.1298, 0.07831, 1.019e-03, 4.218e-04] + - [-0.05936, 0.03337, 4.432e-03, 4.347e-04] + note: |- + Reaction index: Chemkin #1612; RMG #81276 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(1809); +- equation: C6H8O(4572) <=> C6H8O(8883) # Reaction 1612 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.52, 3.011, -0.4663, -0.1102] + - [10.44, 0.4002, 0.1331, -0.01134] + - [-2.971, 0.2095, 0.09438, 0.01758] + - [-0.8872, -0.2009, -0.0734, -5.934e-04] + - [-0.3784, -0.07126, -0.03009, -3.702e-03] + - [-0.1105, 0.07193, 0.02652, -8.237e-05] + note: |- + Reaction index: Chemkin #1613; RMG #78870 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(8883); +- equation: C6H8O(5069) <=> C6H8O(8883) # Reaction 1613 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.77, 2.964, -0.4863, -0.113] + - [15.25, 0.3535, 0.113, -0.01392] + - [-2.511, 0.2089, 0.09435, 0.01798] + - [-0.7729, -0.1955, -0.07024, 1.96e-04] + - [-0.4192, -0.06911, -0.0277, -2.58e-03] + - [-0.1658, 0.07749, 0.02929, 5.126e-04] + note: |- + Reaction index: Chemkin #1614; RMG #78899 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(8883); +- equation: C6H8O(4568) <=> C6H8O(8883) # Reaction 1614 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.48, 2.965, -0.4859, -0.113] + - [14.94, 0.3546, 0.1134, -0.01387] + - [-2.5, 0.2089, 0.09435, 0.01797] + - [-0.7943, -0.1956, -0.07031, 1.76e-04] + - [-0.4238, -0.06917, -0.02776, -2.608e-03] + - [-0.1601, 0.07737, 0.02922, 4.961e-04] + note: |- + Reaction index: Chemkin #1615; RMG #78928 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(8883); +- equation: C6H8O(8883) <=> C6H8O(3458) # Reaction 1615 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.74, 2.915, -0.5071, -0.1158] + - [15.15, 0.3006, 0.09069, -0.01646] + - [-2.769, 0.204, 0.09296, 0.01852] + - [-0.6431, -0.1902, -0.06664, 1.386e-03] + - [-0.2318, -0.06593, -0.0244, -9.921e-04] + - [-0.07548, 0.08259, 0.03229, 1.484e-03] + note: |- + Reaction index: Chemkin #1616; RMG #81281 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(3458); +- equation: C6H8O(8883) <=> C6H8O(5080) # Reaction 1616 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.46, 2.898, -0.5267, -0.131] + - [15.68, 0.2994, 0.08385, -0.02336] + - [-2.675, 0.1677, 0.07106, 9.251e-03] + - [-0.7906, -0.2133, -0.08022, -3.514e-03] + - [-0.405, -0.06875, -0.0272, -2.253e-03] + - [-0.1664, 0.08561, 0.03384, 2.063e-03] + note: |- + Reaction index: Chemkin #1617; RMG #81282 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(5080); +- equation: C6H8O(8883) <=> C6H8O(4569) # Reaction 1617 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.88, 2.864, -0.52, -0.1121] + - [13.75, 0.2024, 0.06223, -0.01258] + - [-3.605, 0.1103, 0.05786, 0.01566] + - [-0.8819, -0.2766, -0.1076, -8.646e-03] + - [-0.1551, -0.1333, -0.06302, -0.01524] + - [0.06344, 0.05817, 0.01357, -8.546e-03] + note: |- + Reaction index: Chemkin #1618; RMG #81283 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(4569); +- equation: C6H8O(8883) <=> C6H8O(3457) # Reaction 1618 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.43, 3.192, -0.3735, -0.08271] + - [15.76, 0.4006, 0.1327, -0.01187] + - [-2.812, 0.1146, 0.07601, 0.03454] + - [-0.7218, -0.07699, -0.01254, 0.01359] + - [-0.286, -0.01726, -0.02132, -0.01397] + - [-0.1427, 0.02374, 9.975e-03, 1.803e-03] + note: |- + Reaction index: Chemkin #1619; RMG #81277 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(3457); +- equation: C6H8O(8883) <=> C6H8O(1955) # Reaction 1619 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.632, 3.254, -0.02544, -0.08892] + - [0.6534, -0.1391, 0.1683, 0.05161] + - [-0.2882, 6.231e-03, -0.05417, 0.04868] + - [-0.2633, 0.1349, -0.05272, 0.01068] + - [-0.2087, 0.1022, -9.818e-03, -5.432e-03] + - [-0.09432, 0.03238, 7.259e-03, -4.962e-03] + note: |- + Reaction index: Chemkin #1620; RMG #81275 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(1955); +- equation: C6H8O(8883) <=> C6H8O(5930) # Reaction 1620 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.738, 1.409, 0.0374, -0.05678] + - [5.223, 0.1013, -0.02267, 0.08441] + - [0.04971, 0.2523, -0.1113, 4.669e-03] + - [-0.2669, 0.1621, -7.264e-03, -0.03404] + - [-0.1589, 0.04332, 0.03315, -8.802e-03] + - [-0.04968, -4.136e-03, 0.01103, 6.876e-03] + note: |- + Reaction index: Chemkin #1621; RMG #81285 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(5930); +- equation: C6H8O(8620) <=> C6H8O(8883) # Reaction 1621 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.164, 3.682, 0.04462, -8.908e-03] + - [1.131, -0.3885, 0.02731, 4.194e-03] + - [0.2646, 0.03087, -0.0639, 0.02357] + - [-0.1284, 0.2336, -0.06495, 8.442e-03] + - [-0.1816, 0.1579, -2.456e-03, -0.0137] + - [-0.07502, 9.954e-03, 0.0329, -0.01204] + note: |- + Reaction index: Chemkin #1622; RMG #80100 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(8883); +- equation: C6H8O(6376) <=> C6H8O(8883) # Reaction 1622 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.67, 3.599, 0.05318, -0.0188] + - [0.5071, -0.2956, -7.848e-03, 0.01704] + - [0.3869, 0.2645, -0.0996, 0.03418] + - [-0.2686, 0.2337, -0.02829, -0.01612] + - [-0.2213, 0.02084, 0.03397, -0.02474] + - [-0.04164, -0.03017, 0.01871, 3.065e-03] + note: |- + Reaction index: Chemkin #1623; RMG #80110 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(8883); +- equation: C6H8O(8620) <=> C6H8O(7508) # Reaction 1623 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.81, 3.303, -0.3219, -0.07153] + - [15.7, 0.5182, 0.1905, 2.02e-03] + - [-2.732, 0.1337, 0.08139, 0.03258] + - [-0.8758, -0.0956, -0.02342, 0.01052] + - [-0.3553, -0.02548, -0.02514, -0.01433] + - [-0.1145, 0.01637, 6.021e-03, 5.146e-04] + note: |- + Reaction index: Chemkin #1624; RMG #80378 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(7508); +- equation: C6H8O(8620) <=> H_rad(19) + C6H7O(1786) # Reaction 1624 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.365, 1.672, -0.07131, -2.385e-03] + - [13.63, 0.1635, -6.742e-03, -3.837e-03] + - [-0.2183, 0.07665, 0.02134, -0.01491] + - [-0.2839, 0.03115, 0.02391, 4.196e-03] + - [-0.1495, 6.444e-03, 6.969e-03, 5.494e-03] + - [-0.05051, -2.198e-03, -2.64e-03, 5.044e-04] + note: |- + Reaction index: Chemkin #1625; RMG #80380 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1786); +- equation: C6H8O(8620) <=> H_rad(19) + C6H7O(1777) # Reaction 1625 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.71, 1.838, -0.07022, -0.02493] + - [16.36, 0.09639, 0.03173, 0.01246] + - [-0.2474, 0.02736, 9.564e-03, -2.288e-03] + - [-0.3129, 9.397e-03, 8.17e-03, 2.333e-03] + - [-0.1781, 4.004e-04, 2.325e-03, 2.498e-03] + - [-0.07218, -1.793e-03, -9.144e-04, 5.434e-04] + note: |- + Reaction index: Chemkin #1626; RMG #80381 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1777); +- equation: C6H8O(8620) <=> H_rad(19) + C6H7O(1325) # Reaction 1626 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.55, 1.288, -0.3007, -0.05241] + - [19.4, 0.5878, 0.1809, -0.01918] + - [-0.6604, 9.59e-03, 0.04447, 0.03187] + - [-0.4995, -0.03713, -9.528e-03, 6.161e-03] + - [-0.237, -7.28e-03, -8.143e-03, -3.696e-03] + - [-0.0691, 0.01147, 2.634e-03, -2.194e-03] + note: |- + Reaction index: Chemkin #1627; RMG #80383 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1325); +- equation: C6H8O(8620) <=> R1_44(40) + C5H5O(1347) # Reaction 1627 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.48, 1.635, -0.1926, -0.06106] + - [20.93, 0.2426, 0.1123, 0.02159] + - [-2.451, 0.1544, 0.07904, 0.0223] + - [-1.122, -0.09777, -0.03548, 2.297e-03] + - [-0.3958, -0.02367, -0.01542, -6.131e-03] + - [-0.07626, 0.02057, 5.27e-03, -3.118e-03] + note: |- + Reaction index: Chemkin #1628; RMG #80384 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), R1_44(40); C6H8O(8620), C5H5O(1347); +- equation: C6H8O(6376) <=> C6H8O(7508) # Reaction 1628 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.08, 3.315, -0.3161, -0.06994] + - [13.3, 0.5286, 0.1964, 4.062e-03] + - [-2.932, 0.1329, 0.08103, 0.03251] + - [-0.8326, -0.09932, -0.02528, 0.01015] + - [-0.3442, -0.02656, -0.02565, -0.0144] + - [-0.1376, 0.01601, 5.762e-03, 3.565e-04] + note: |- + Reaction index: Chemkin #1629; RMG #80782 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(7508); +- equation: C6H8O(6376) <=> H_rad(19) + C6H7O(1786) # Reaction 1629 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.912, 1.686, -0.06996, -4.013e-03] + - [11.41, 0.1764, -2.222e-03, -4.812e-03] + - [-0.3548, 0.07493, 0.02357, -0.01322] + - [-0.2173, 0.02439, 0.02291, 5.727e-03] + - [-0.1346, 9.245e-04, 5.047e-03, 5.859e-03] + - [-0.07975, -4.826e-03, -3.758e-03, 3.258e-04] + note: |- + Reaction index: Chemkin #1630; RMG #80783 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1786); +- equation: C6H8O(6376) <=> H_rad(19) + C6H7O(1777) # Reaction 1630 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.1, 1.842, -0.06898, -0.0251] + - [14.07, 0.1007, 0.0338, 0.01274] + - [-0.4163, 0.02631, 0.01012, -1.528e-03] + - [-0.2588, 6.858e-03, 7.573e-03, 2.796e-03] + - [-0.1679, -1.135e-03, 1.624e-03, 2.495e-03] + - [-0.1021, -2.042e-03, -1.164e-03, 3.765e-04] + note: |- + Reaction index: Chemkin #1631; RMG #80784 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1777); +- equation: C6H8O(6376) <=> H_rad(19) + C6H7O(1325) # Reaction 1631 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.84, 1.3, -0.2954, -0.05133] + - [17.02, 0.5987, 0.1873, -0.01717] + - [-0.8717, 9.243e-03, 0.0449, 0.03254] + - [-0.4534, -0.0404, -0.01124, 5.843e-03] + - [-0.2207, -9.334e-03, -9.407e-03, -4.22e-03] + - [-0.0925, 0.01082, 2.33e-03, -2.296e-03] + note: |- + Reaction index: Chemkin #1632; RMG #80786 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1325); +- equation: C6H8O(6376) <=> R1_44(40) + C5H5O(1347) # Reaction 1632 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.67, 1.646, -0.1872, -0.05953] + - [18.55, 0.242, 0.113, 0.02269] + - [-2.667, 0.1521, 0.07829, 0.02249] + - [-1.09, -0.09725, -0.03568, 1.9e-03] + - [-0.3866, -0.02348, -0.01538, -6.191e-03] + - [-0.09772, 0.02083, 5.533e-03, -2.952e-03] + note: |- + Reaction index: Chemkin #1633; RMG #80787 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), R1_44(40); C6H8O(6376), C5H5O(1347); +- equation: C6H8O(8883) <=> C6H8O(7508) # Reaction 1633 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.84, 3.3, -0.3232, -0.07188] + - [16.61, 0.5158, 0.1892, 1.569e-03] + - [-2.617, 0.1339, 0.08145, 0.0326] + - [-0.8553, -0.09478, -0.02301, 0.0106] + - [-0.3931, -0.02522, -0.02502, -0.01432] + - [-0.1502, 0.01647, 6.089e-03, 5.503e-04] + note: |- + Reaction index: Chemkin #1634; RMG #81284 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(7508); +- equation: C6H8O(8883) <=> H_rad(19) + C6H7O(1786) # Reaction 1634 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.325, 1.669, -0.0716, -1.962e-03] + - [14.49, 0.1602, -7.779e-03, -3.537e-03] + - [-0.1181, 0.07688, 0.02078, -0.01528] + - [-0.2691, 0.03268, 0.02409, 3.828e-03] + - [-0.1883, 7.773e-03, 7.385e-03, 5.38e-03] + - [-0.08489, -1.503e-03, -2.38e-03, 5.246e-04] + note: |- + Reaction index: Chemkin #1635; RMG #81286 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1786); +- equation: C6H8O(8883) <=> H_rad(19) + C6H7O(1777) # Reaction 1635 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.71, 1.836, -0.0705, -0.02487] + - [17.25, 0.09532, 0.03124, 0.01242] + - [-0.1395, 0.02758, 9.427e-03, -2.459e-03] + - [-0.2952, 0.01001, 8.304e-03, 2.218e-03] + - [-0.2159, 8.057e-04, 2.492e-03, 2.487e-03] + - [-0.1063, -1.693e-03, -8.477e-04, 5.743e-04] + note: |- + Reaction index: Chemkin #1636; RMG #81287 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1777); +- equation: C6H8O(8883) <=> H_rad(19) + C6H7O(1325) # Reaction 1636 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.58, 1.286, -0.3019, -0.05264] + - [20.3, 0.5852, 0.1795, -0.01961] + - [-0.5426, 9.573e-03, 0.04434, 0.03172] + - [-0.4797, -0.03643, -9.163e-03, 6.224e-03] + - [-0.276, -6.798e-03, -7.852e-03, -3.58e-03] + - [-0.1047, 0.01165, 2.719e-03, -2.168e-03] + note: |- + Reaction index: Chemkin #1637; RMG #81289 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1325); +- equation: C6H8O(8883) <=> R1_44(40) + C5H5O(1347) # Reaction 1637 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.52, 1.633, -0.1938, -0.0614] + - [21.83, 0.2427, 0.1121, 0.02134] + - [-2.331, 0.1549, 0.07917, 0.02225] + - [-1.099, -0.0979, -0.03544, 2.379e-03] + - [-0.4331, -0.02371, -0.01543, -6.123e-03] + - [-0.1123, 0.0205, 5.204e-03, -3.159e-03] + note: |- + Reaction index: Chemkin #1638; RMG #81290 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), R1_44(40); C6H8O(8883), C5H5O(1347); +- equation: C5H6O3(1630) + 2BF_radical_2(6) <=> C5H5O3(1621) + 2BF(1) # Reaction 1638 + rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} + note: |- + Reaction index: Chemkin #1639; RMG #10309 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_2(6), 2BF(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction +- equation: C5H6O3(1630) + 2BF_radical_1(4) <=> C5H5O3(1621) + 2BF(1) # Reaction 1639 + rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} + note: |- + Reaction index: Chemkin #1640; RMG #10310 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_1(4), 2BF(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction +- equation: C5H5O3(1621) + 2BF(1) <=> C5H6O3(1630) + 2BF_radical_3(8) # Reaction 1640 + rate-constant: {A: 0.01482, b: 4.313, Ea: 8.016} + note: |- + Reaction index: Chemkin #1641; RMG #10311 + Template reaction: H_Abstraction + Flux pairs: C5H5O3(1621), C5H6O3(1630); 2BF(1), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C5H6O3(1630) + 2BF_radical_0(2) <=> C5H5O3(1621) + 2BF(1) # Reaction 1641 + rate-constant: {A: 6.391396e-04, b: 4.352, Ea: -1.737} + note: |- + Reaction index: Chemkin #1642; RMG #10312 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_0(2), 2BF(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -7.3 to -7.3 kJ/mol. +- equation: C5H6O3(1630) + C8H11O(10) <=> C5H5O3(1621) + 2BF(1) # Reaction 1642 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1643; RMG #10313 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(10), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C5H6O3(1630) + C8H11O(12) <=> C5H5O3(1621) + 2BF(1) # Reaction 1643 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1644; RMG #10314 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(12), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C5H6O3(1630) + C8H11O(14) <=> C5H5O3(1621) + 2BF(1) # Reaction 1644 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1645; RMG #10315 + Template reaction: H_Abstraction + Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(14), 2BF(1); + Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1630) # Reaction 1645 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.78, 0.5909, -0.1063, 0.01104] + - [-0.928, 0.739, -0.04726, -0.02044] + - [-0.4828, 0.2977, 0.02393, -0.01126] + - [-0.1783, 0.05743, 0.02422, 4.788e-04] + - [-0.03408, -0.0153, 6.758e-03, 2.849e-03] + - [9.333e-03, -0.01628, -2.086e-03, 9.015e-04] + note: |- + Reaction index: Chemkin #1646; RMG #48466 + PDep reaction: PDepNetwork #58 + Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1630) # Reaction 1646 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.78, 0.5866, -0.1049, 0.01075] + - [-0.9285, 0.7414, -0.04897, -0.0199] + - [-0.484, 0.2995, 0.02388, -0.01156] + - [-0.1792, 0.05867, 0.02411, 4.4e-04] + - [-0.03306, -0.01641, 6.955e-03, 2.916e-03] + - [0.01112, -0.01824, -1.736e-03, 9.193e-04] + note: |- + Reaction index: Chemkin #1647; RMG #61228 + PDep reaction: PDepNetwork #57 + Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1630) # Reaction 1647 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.922, -8.036e-06, -5.607e-06, -3.166e-06] + - [8.188, 5.367e-06, 3.745e-06, 2.114e-06] + - [0.3093, -1.455e-07, -1.016e-07, -5.732e-08] + - [0.0987, 1.818e-08, 1.269e-08, 7.162e-09] + - [0.03144, 1.651e-08, 1.152e-08, 6.502e-09] + - [0.01212, 3.126e-09, 2.181e-09, 1.231e-09] + note: |- + Reaction index: Chemkin #1648; RMG #61304 + PDep reaction: PDepNetwork #64 + Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); +- equation: C5H6O3(1629) <=> C5H6O3(1630) # Reaction 1648 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.29, 3.548, -0.1656, -0.01445] + - [19.77, 0.6043, 0.2165, 0.01242] + - [-1.544, -0.2535, -0.09088, -4.796e-03] + - [-0.8774, -0.06925, -9.024e-03, 0.01362] + - [0.03564, 0.09819, 0.03013, -4.97e-03] + - [0.09751, -0.06344, -0.03331, -0.01079] + note: |- + Reaction index: Chemkin #1649; RMG #76349 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), C5H6O3(1630); +- equation: C5H6O3(1629) <=> H_rad(19) + C5H5O3(1621) # Reaction 1649 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.15, 1.97, -0.01978, -9.918e-03] + - [24.03, 0.02052, 0.01283, 6.102e-03] + - [-1.949, 0.02516, 0.01718, 8.96e-03] + - [-0.3063, -0.01639, -0.01114, -5.69e-03] + - [-0.02956, -7.742e-03, -4.67e-03, -2.114e-03] + - [-0.03195, 7.176e-03, 4.163e-03, 1.66e-03] + note: |- + Reaction index: Chemkin #1650; RMG #81686 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1621); +- equation: C5H6O3(1629) <=> H_rad(19) + C5H5O3(1665) # Reaction 1650 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.54, 1.977, -0.01508, -7.791e-03] + - [25.37, 0.01545, 0.01027, 5.276e-03] + - [-1.587, 0.01976, 0.01301, 6.542e-03] + - [-0.3095, -0.01486, -9.643e-03, -4.699e-03] + - [-0.04846, -4.252e-03, -2.85e-03, -1.488e-03] + - [-0.02489, 5.549e-03, 3.488e-03, 1.58e-03] + note: |- + Reaction index: Chemkin #1651; RMG #81687 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1665); +- equation: C5H5O3(1621) + PB8(20) <=> C5H6O3(1630) + 2BF(1) # Reaction 1651 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1652; RMG #81740 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C5H5O3(1621), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +- equation: C5H5O3(1665) + PB8(20) <=> C5H6O3(1630) + 2BF(1) # Reaction 1652 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1653; RMG #81743 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C5H5O3(1665), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C5H5O3(1621) + PB9(21) <=> C5H6O3(1630) + 2BF(1) # Reaction 1653 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1654; RMG #81745 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C5H5O3(1621), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1665) + PB9(21) <=> C5H6O3(1630) + 2BF(1) # Reaction 1654 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1655; RMG #81748 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C5H5O3(1665), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1621) + PB10(22) <=> C5H6O3(1630) + 2BF(1) # Reaction 1655 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1656; RMG #81750 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C5H5O3(1621), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1665) + PB10(22) <=> C5H6O3(1630) + 2BF(1) # Reaction 1656 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1657; RMG #81753 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C5H5O3(1665), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1621) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1) # Reaction 1657 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1658; RMG #81755 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1621), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1665) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1) # Reaction 1658 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1659; RMG #81758 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1665), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C5H5O3(1621) <=> O2(16) + C5H6O3(1630) # Reaction 1659 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1.95} + note: |- + Reaction index: Chemkin #1660; RMG #81760 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1621), C5H6O3(1630); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. +- equation: hydroperoxyl(17) + C5H5O3(1665) <=> O2(16) + C5H6O3(1630) # Reaction 1660 + rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #1661; RMG #81763 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1665), C5H6O3(1630); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C5H6O3(1630) <=> H2O2(28) + C5H5O3(1621) # Reaction 1661 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} + note: |- + Reaction index: Chemkin #1662; RMG #81775 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), H2O2(28); C5H6O3(1630), C5H5O3(1621); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction +- equation: H2O2(28) + C5H5O3(1665) <=> hydroperoxyl(17) + C5H6O3(1630) # Reaction 1662 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1663; RMG #81778 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); C5H5O3(1665), C5H6O3(1630); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C5H5O3(1621) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1663 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1664; RMG #81879 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1665) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1664 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1665; RMG #81882 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1621) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1665 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1666; RMG #81884 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O3(1665) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1666 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1667; RMG #81887 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(175) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630) # Reaction 1667 + rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} + note: |- + Reaction index: Chemkin #1668; RMG #81916 + Template reaction: Disproportionation + Flux pairs: C5H5O3(1621), C5H6O3(1630); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(175) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630) # Reaction 1668 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1669; RMG #81919 + Template reaction: Disproportionation + Flux pairs: C5H5O3(1665), C5H6O3(1630); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630) # Reaction 1669 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 5.227} + note: |- + Reaction index: Chemkin #1670; RMG #81921 + Template reaction: Disproportionation + Flux pairs: C5H5O3(1621), C5H6O3(1630); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(176) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630) # Reaction 1670 + rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 4.045} + note: |- + Reaction index: Chemkin #1671; RMG #81924 + Template reaction: Disproportionation + Flux pairs: C5H5O3(1665), C5H6O3(1630); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: C2H5(127) + C5H5O3(1621) <=> C2H4(103) + C5H6O3(1630) # Reaction 1671 + rate-constant: {A: 1.25307e+08, b: 1.719, Ea: 0.0} + note: |- + Reaction index: Chemkin #1672; RMG #81935 + Template reaction: Disproportionation + Flux pairs: C5H5O3(1621), C5H6O3(1630); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(127) + C5H5O3(1665) <=> C2H4(103) + C5H6O3(1630) # Reaction 1672 + rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #1673; RMG #81938 + Template reaction: Disproportionation + Flux pairs: C5H5O3(1665), C5H6O3(1630); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C5H6O3(1630) <=> H_rad(19) + C5H5O3(1621) # Reaction 1673 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.15, 1.967, -0.02251, -0.01199] + - [26.94, 0.01937, 0.01315, 7.023e-03] + - [-0.2393, 9.194e-03, 6.137e-03, 3.171e-03] + - [-0.01614, -3.067e-03, -2.028e-03, -1.027e-03] + - [0.04726, -3.205e-03, -2.121e-03, -1.078e-03] + - [0.02981, -5.759e-04, -3.941e-04, -2.148e-04] + note: |- + Reaction index: Chemkin #1674; RMG #82003 + PDep reaction: PDepNetwork #970 + Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1621); +- equation: C5H6O3(1630) <=> H_rad(19) + C5H5O3(1665) # Reaction 1674 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.95, 1.994, -4.295e-03, -2.39e-03] + - [30.96, -9.317e-04, -6.34e-04, -3.406e-04] + - [-0.3623, 3.341e-03, 2.317e-03, 1.293e-03] + - [0.04523, -9.064e-04, -6.224e-04, -3.407e-04] + - [0.04704, -1.363e-03, -9.355e-04, -5.117e-04] + - [0.02259, -2.699e-04, -1.838e-04, -9.901e-05] + note: |- + Reaction index: Chemkin #1675; RMG #82004 + PDep reaction: PDepNetwork #970 + Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1665); +- equation: C5H6O3(1630) <=> H_rad(19) + C5H5O3(1620) # Reaction 1675 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.61, 1.988, -7.981e-03, -4.217e-03] + - [31.2, 6.823e-03, 4.579e-03, 2.394e-03] + - [-1.676, 0.01156, 7.73e-03, 4.013e-03] + - [-0.4654, -7.259e-03, -4.78e-03, -2.403e-03] + - [-0.06406, -3.451e-03, -2.327e-03, -1.229e-03] + - [-9.643e-03, 2.996e-03, 1.916e-03, 9.029e-04] + note: |- + Reaction index: Chemkin #1676; RMG #82073 + PDep reaction: PDepNetwork #970 + Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1620); +- equation: C5H6O3(8642) <=> C5H6O3(1630) # Reaction 1676 + rate-constant: {A: 2.18e+16, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1677; RMG #48436 + Template reaction: Birad_recombination + Flux pairs: C5H6O3(8642), C5H6O3(1630); + Estimated from node Root_N-1R!H->C +- equation: C5H6O3(8642) <=> C5H6O3(14455) # Reaction 1677 + rate-constant: {A: 2.18e+16, b: 0.0, Ea: 0.491} + note: |- + Reaction index: Chemkin #1678; RMG #82169 + Template reaction: Birad_recombination + Flux pairs: C5H6O3(8642), C5H6O3(14455); + Estimated from node Root_N-1R!H->C +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(8639) # Reaction 1678 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.05478, -0.06175, -0.04054, -0.02027] + - [8.142, 0.05073, 0.0332, 0.01648] + - [-0.05154, 0.0161, 0.01025, 4.809e-03] + - [-0.02388, -8.463e-03, -5.32e-03, -2.413e-03] + - [-0.0228, -5.59e-03, -3.554e-03, -1.665e-03] + - [-0.01657, -4.373e-05, -1.094e-04, -1.382e-04] + note: |- + Reaction index: Chemkin #1679; RMG #48469 + PDep reaction: PDepNetwork #58 + Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(8639) # Reaction 1679 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.393, -0.6439, -0.09157, -2.613e-03] + - [2.652, 1.581, -0.03657, -5.966e-03] + - [-0.3242, 0.4565, 1.409e-03, 9.749e-03] + - [-0.2255, 0.05356, 5.398e-03, 9.994e-03] + - [-0.1413, -0.02318, 0.01761, 7.425e-03] + - [-0.08986, -0.02061, 0.01893, 5.002e-03] + note: |- + Reaction index: Chemkin #1680; RMG #61229 + PDep reaction: PDepNetwork #57 + Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); +- equation: C5H6O3(1629) <=> C5H6O3(8639) # Reaction 1680 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.655, 0.8298, -0.07605, 1.616e-04] + - [13.24, 1.093, -0.04712, -0.01417] + - [-0.7424, 0.4133, -1.89e-03, -5.53e-03] + - [-0.3128, 0.09503, -3.556e-03, -5.204e-04] + - [-0.12, 6.879e-03, -1.918e-03, 4.498e-04] + - [-0.06122, -8.346e-03, 1.37e-03, 1.71e-03] + note: |- + Reaction index: Chemkin #1681; RMG #76350 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), C5H6O3(8639); +- equation: C5H6O3(1630) <=> C5H6O3(8639) # Reaction 1681 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.37, 3.871, -0.08244, -0.03928] + - [23.64, 0.01366, 0.01188, 8.39e-03] + - [-0.5423, 0.01213, 8.859e-03, 4.977e-03] + - [-0.08936, -7.497e-03, -3.805e-03, -1.03e-03] + - [-0.02735, -5.909e-03, -3.049e-03, -8.641e-04] + - [-0.03822, 3.169e-04, 4.173e-04, 3.25e-04] + note: |- + Reaction index: Chemkin #1682; RMG #82027 + PDep reaction: PDepNetwork #970 + Flux pairs: C5H6O3(1630), C5H6O3(8639); +- equation: C5H6O3(8642) <=> C5H6O3(8639) # Reaction 1682 + rate-constant: {A: 2.18e+16, b: 0.0, Ea: 0.797} + note: |- + Reaction index: Chemkin #1683; RMG #82167 + Template reaction: Birad_recombination + Flux pairs: C5H6O3(8642), C5H6O3(8639); + Estimated from node Root_N-1R!H->C +- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(14455) # Reaction 1683 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.12, 1.999, -3.617e-04, -2.039e-04] + - [24.22, -7.698e-04, -5.366e-04, -3.023e-04] + - [-0.9271, -5.845e-04, -4.073e-04, -2.294e-04] + - [-0.5386, -3.985e-04, -2.776e-04, -1.563e-04] + - [-0.3146, -2.312e-04, -1.61e-04, -9.05e-05] + - [-0.1795, -1.156e-04, -8.038e-05, -4.511e-05] + note: |- + Reaction index: Chemkin #1684; RMG #82279 + PDep reaction: PDepNetwork #57 + Flux pairs: hydroperoxyl(17), C5H6O3(14455); C5H5O(1326), C5H6O3(14455); +- equation: C5H6O3(1629) <=> C5H6O3(14455) # Reaction 1684 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.09, 3.999, -4.068e-04, -2.292e-04] + - [34.8, -9.029e-04, -6.292e-04, -3.544e-04] + - [-1.684, -6.947e-04, -4.84e-04, -2.725e-04] + - [-0.722, -4.883e-04, -3.401e-04, -1.914e-04] + - [-0.1941, -2.993e-04, -2.084e-04, -1.171e-04] + - [0.02054, -1.604e-04, -1.116e-04, -6.26e-05] + note: |- + Reaction index: Chemkin #1685; RMG #82324 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), C5H6O3(14455); +- equation: C5H6O3(1630) <=> C5H6O3(14455) # Reaction 1685 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-46.72, 3.999, -4.425e-04, -2.493e-04] + - [40.74, -9.969e-04, -6.948e-04, -3.913e-04] + - [-1.127, -7.673e-04, -5.346e-04, -3.01e-04] + - [-0.5136, -5.333e-04, -3.715e-04, -2.09e-04] + - [-0.2476, -3.201e-04, -2.228e-04, -1.252e-04] + - [-0.1366, -1.689e-04, -1.175e-04, -6.588e-05] + note: |- + Reaction index: Chemkin #1686; RMG #82369 + PDep reaction: PDepNetwork #970 + Flux pairs: C5H6O3(1630), C5H6O3(14455); +- equation: C8H12O2(3210) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1686 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.19, 0.1945, -0.03468, 8.104e-04] + - [24.88, 0.362, -0.0614, 4.776e-04] + - [-0.4571, 0.291, -0.04137, -2.071e-03] + - [-0.2662, 0.2002, -0.01822, -4.155e-03] + - [-0.1614, 0.116, -5.147e-04, -4.425e-03] + - [-0.0918, 0.0547, 7.9e-03, -2.946e-03] + note: |- + Reaction index: Chemkin #1687; RMG #19563 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), NC3H7(175); C8H12O2(3210), C5H5O2(3323); +- equation: C8H12O2(2847) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1687 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.98, -0.9572, -0.2929, -0.0155] + - [27.37, 1.037, 0.0763, -0.02937] + - [-0.8934, 0.2499, 0.04489, 0.01032] + - [-0.6973, 0.1171, -1.517e-03, 0.01927] + - [-0.3533, 0.07244, -7.426e-03, 3.32e-03] + - [-0.1053, 0.02536, -2.1e-03, -1.826e-03] + note: |- + Reaction index: Chemkin #1688; RMG #20946 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), NC3H7(175); C8H12O2(2847), C5H5O2(3323); +- equation: C8H12O2(2871) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1688 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.58, -0.697, -0.2136, 0.02161] + - [27.21, 1.122, -0.01056, -0.06363] + - [-0.4378, 0.4174, 0.03825, 6.776e-03] + - [-0.5011, 0.1747, -0.01373, 0.01684] + - [-0.2626, 0.07316, -0.01426, 9.477e-04] + - [-0.08182, 0.01705, 3.664e-03, -2.02e-03] + note: |- + Reaction index: Chemkin #1689; RMG #21054 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), NC3H7(175); C8H12O2(2871), C5H5O2(3323); +- equation: C8H12O2(3189) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1689 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.64, 0.274, -0.04836, -2.751e-03] + - [14.29, 0.5304, -0.06378, 2.233e-03] + - [-0.3389, 0.3872, -0.04322, -5.827e-03] + - [-0.4015, 0.2408, -7.238e-03, -6.377e-03] + - [-0.2056, 0.1129, 0.013, -5.092e-03] + - [-0.04796, 0.03399, 0.0171, -1.96e-03] + note: |- + Reaction index: Chemkin #1690; RMG #22682 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), NC3H7(175); C8H12O2(3189), C5H5O2(3323); +- equation: C8H12O2(3601) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1690 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.64, 0.2306, -0.04539, -2.616e-03] + - [19.06, 0.4581, -0.05872, 3.474e-03] + - [-0.1732, 0.3423, -0.04445, -4.443e-03] + - [-0.4553, 0.2262, -0.01338, -5.34e-03] + - [-0.3011, 0.1189, 6.069e-03, -4.896e-03] + - [-0.0866, 0.04659, 0.01276, -2.631e-03] + note: |- + Reaction index: Chemkin #1691; RMG #22962 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), NC3H7(175); C8H12O2(3601), C5H5O2(3323); +- equation: C8H12O2(3525) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1691 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.2, -1.407, -0.4355, 0.01105] + - [27.6, 1.653, 0.136, -0.09383] + - [-0.5159, 0.3205, 0.0834, 0.03884] + - [-0.354, 0.04058, -0.03652, 0.02897] + - [-0.1877, 0.03699, -0.02742, -3.317e-03] + - [-0.1171, 0.02816, 8.237e-03, -3.785e-03] + note: |- + Reaction index: Chemkin #1692; RMG #24426 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), NC3H7(175); C8H12O2(3525), C5H5O2(3323); +- equation: C8H12O2(4192) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1692 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.62, -1.808, -0.4983, 0.01279] + - [27.45, 1.47, 0.06948, -0.07604] + - [-0.6361, 0.2365, 0.06563, 0.01566] + - [-0.5533, -6.404e-03, -5.607e-03, 0.02596] + - [-0.2762, 0.04793, -0.01606, 2.163e-03] + - [-0.1091, 0.07528, 5.096e-03, -6.233e-03] + note: |- + Reaction index: Chemkin #1693; RMG #25683 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), NC3H7(175); C8H12O2(4192), C5H5O2(3323); +- equation: CO(108) + C7H12O(3335) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1693 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.63, -1.596, -0.05124, -9.373e-04] + - [29.49, 0.7123, -0.07878, -4.405e-03] + - [0.338, 0.4787, -0.02575, -8.63e-03] + - [-0.3143, 0.2267, 0.01976, -8.816e-03] + - [-0.173, 0.05365, 0.03464, -3.85e-03] + - [-0.01881, -0.01715, 0.02372, 1.937e-03] + note: |- + Reaction index: Chemkin #1694; RMG #57224 + PDep reaction: PDepNetwork #760 + Flux pairs: C7H12O(3335), C5H5O2(3323); CO(108), NC3H7(175); +- equation: H2O(27) + C8H10O(1422) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1694 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.39, -2.282, -0.2676, -0.01648] + - [28.56, 1.172, 0.1004, -0.01263] + - [0.02257, 0.324, -8.111e-03, 0.02918] + - [-0.5234, 0.1186, -0.02685, -1.903e-03] + - [-0.2725, 0.06583, 0.01077, -0.01438] + - [-0.06006, 0.03111, 0.02742, -2.918e-03] + note: |- + Reaction index: Chemkin #1695; RMG #62582 + PDep reaction: PDepNetwork #798 + Flux pairs: C8H10O(1422), C5H5O2(3323); H2O(27), NC3H7(175); +- equation: OH(18) + C5H5O2(3323) <=> C5H6O3(8642) # Reaction 1695 + rate-constant: {A: 3.73e+05, b: 2.53, Ea: 12.533} + note: |- + Reaction index: Chemkin #1696; RMG #82174 + Template reaction: R_Addition_MultipleBond + Flux pairs: C5H5O2(3323), C5H6O3(8642); OH(18), C5H6O3(8642); + Estimated using template [Od_CO-CdH;YJ] for rate rule [Od_CO-CdH;OJ_pri] + Euclidian distance = 2.0 + family: R_Addition_MultipleBond + Ea raised from 46.9 to 52.4 kJ/mol to match endothermicity of reaction. +- equation: C5H5O2(3323) <=> O(26) + C5H5O(1347) # Reaction 1696 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.78, 1.996, -2.613e-03, -1.344e-03] + - [34.91, -7.41e-04, -5.249e-04, -3.028e-04] + - [-0.6699, 4.293e-03, 2.834e-03, 1.433e-03] + - [-0.1897, 8.242e-04, 5.81e-04, 3.321e-04] + - [-0.1125, -1.037e-03, -6.625e-04, -3.108e-04] + - [-0.1005, 1.598e-04, 9.878e-05, 4.353e-05] + note: |- + Reaction index: Chemkin #1697; RMG #82446 + PDep reaction: PDepNetwork #1019 + Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1347); +- equation: C6H8(6849) <=> C6H8(14272) # Reaction 1697 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.155, 2.178, -0.3528, -0.05402] + - [-0.1312, 0.4803, 0.1182, -2.41e-03] + - [-0.07682, -0.04541, 0.0353, 0.03165] + - [-0.0854, 0.04677, -0.04298, 0.01791] + - [-0.1431, 0.1364, -0.03739, -6.717e-03] + - [-0.1199, 0.09748, 2.503e-03, -0.01877] + note: |- + Reaction index: Chemkin #1698; RMG #78710 + PDep reaction: PDepNetwork #958 + Flux pairs: C6H8(6849), C6H8(14272); +- equation: C6H8(14272) <=> cC6H8-13(1049) # Reaction 1698 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.39, 0.566, -0.4078, -0.05899] + - [2.805, 1.117, 0.04612, -0.01605] + - [-0.3911, 0.2815, 0.03807, 0.01524] + - [-0.2152, 0.09402, 4.524e-03, 9.971e-03] + - [-0.1354, 0.05968, -6.673e-04, 1.088e-03] + - [-0.07708, 0.03434, 2.043e-03, -1.691e-03] + note: |- + Reaction index: Chemkin #1699; RMG #82618 + PDep reaction: PDepNetwork #1022 + Flux pairs: C6H8(14272), cC6H8-13(1049); +- equation: C5H6O3(8642) <=> OH(18) + C5H5O2(14491) # Reaction 1699 + rate-constant: {A: 2.19e+05, b: 1.761, Ea: 38.275} + note: |- + Reaction index: Chemkin #1700; RMG #82212 + Template reaction: intra_H_migration + Flux pairs: C5H6O3(8642), OH(18); C5H6O3(8642), C5H5O2(14491); + Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_2;C_rad_out_2H;Cd_H_out_singleNd] + Euclidian distance = 1.4142135623730951 + family: intra_H_migration +- equation: C5H5O2(3323) <=> C5H5O2(14491) # Reaction 1700 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.632, 0.5711, -0.3008, -0.05898] + - [3.396, 1.077, -0.1411, -0.02574] + - [-0.5881, 0.4364, 0.02752, -0.0111] + - [-0.3093, 0.1343, 0.03456, 7.107e-03] + - [-0.1545, 0.05542, 9.758e-03, 5.123e-03] + - [-0.07235, 0.02808, 2.939e-03, -5.354e-04] + note: |- + Reaction index: Chemkin #1701; RMG #82476 + PDep reaction: PDepNetwork #1019 + Flux pairs: C5H5O2(3323), C5H5O2(14491); +- equation: C5H5O2(14491) <=> O(26) + C5H5O(1347) # Reaction 1701 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-54.71, 1.989, -7.884e-03, -4.398e-03] + - [46.56, 1.699e-03, 1.176e-03, 6.542e-04] + - [-1.036, 2.378e-03, 1.651e-03, 9.236e-04] + - [-0.1628, 4.779e-04, 3.3e-04, 1.826e-04] + - [-0.02622, 1.096e-04, 7.48e-05, 4.04e-05] + - [-0.02879, 3.77e-04, 2.612e-04, 1.455e-04] + note: |- + Reaction index: Chemkin #1702; RMG #83005 + PDep reaction: PDepNetwork #1023 + Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1347); +- equation: C6H8(6849) <=> C6H8(1196) # Reaction 1702 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.221, 1.159, -0.2452, -0.04533] + - [1.022, -0.2664, -9.498e-03, 0.04234] + - [0.5526, 0.1179, -0.1299, 0.02717] + - [0.04909, 0.3478, -0.08626, -0.01664] + - [-0.1346, 0.2218, 0.02007, -0.03384] + - [-0.09984, 0.01143, 0.05862, -9.297e-03] + note: |- + Reaction index: Chemkin #1703; RMG #78731 + PDep reaction: PDepNetwork #958 + Flux pairs: C6H8(6849), C6H8(1196); +- equation: C6H8(1196) <=> cC6H8-13(1049) # Reaction 1703 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.072, -0.0994, -0.2212, -0.02094] + - [8.44, 0.8041, 0.07577, 0.06737] + - [0.06369, 0.382, -0.02033, 0.02457] + - [-0.04131, 0.1159, -0.04593, -0.01147] + - [-0.07892, -6.138e-03, -0.02816, -0.01635] + - [-0.04726, -0.01697, 2.148e-04, -6.474e-03] + note: |- + Reaction index: Chemkin #1704; RMG #83068 + PDep reaction: PDepNetwork #1027 + Flux pairs: C6H8(1196), cC6H8-13(1049); +- equation: C6H8(14272) <=> C6H8(1196) # Reaction 1704 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.045, 0.3376, -0.3524, -0.02314] + - [4.218, 0.7575, 0.1119, 0.04275] + - [0.5334, 0.1295, 0.01675, 0.04102] + - [0.1645, 0.1091, -0.06384, 5.559e-04] + - [-0.1079, 0.1216, -0.04677, -0.02578] + - [-0.1645, 0.05775, 7.166e-03, -0.02247] + note: |- + Reaction index: Chemkin #1705; RMG #82591 + PDep reaction: PDepNetwork #1022 + Flux pairs: C6H8(14272), C6H8(1196); +- equation: O2(16) + C6H8O(1955) <=> O2(16) + C6H8O(6376) # Reaction 1705 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.58, -2.634e-06, -1.838e-06, -1.037e-06] + - [29.68, 1.758e-06, 1.226e-06, 6.923e-07] + - [0.1471, -4.746e-08, -3.312e-08, -1.87e-08] + - [0.04093, 6.096e-09, 4.253e-09, 2.401e-09] + - [0.01599, 5.387e-09, 3.759e-09, 2.122e-09] + - [6.357e-03, 1.004e-09, 7.004e-10, 3.954e-10] + note: |- + Reaction index: Chemkin #1706; RMG #83397 + PDep reaction: PDepNetwork #956 + Flux pairs: C6H8O(1955), C6H8O(6376); O2(16), O2(16); +- equation: O2(16) + C6H8O(1955) <=> O2(16) + C6H8O(8620) # Reaction 1706 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.5, -2.634e-06, -1.838e-06, -1.037e-06] + - [32.56, 1.758e-06, 1.226e-06, 6.923e-07] + - [0.4954, -4.748e-08, -3.313e-08, -1.87e-08] + - [0.08144, 6.097e-09, 4.254e-09, 2.402e-09] + - [0.0174, 5.389e-09, 3.76e-09, 2.123e-09] + - [6.267e-03, 1.004e-09, 7.008e-10, 3.956e-10] + note: |- + Reaction index: Chemkin #1707; RMG #83398 + PDep reaction: PDepNetwork #956 + Flux pairs: C6H8O(1955), C6H8O(8620); O2(16), O2(16); +- equation: O2(16) + C6H8O(1955) <=> O2(16) + C6H8O(8883) # Reaction 1707 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.5, -2.634e-06, -1.838e-06, -1.037e-06] + - [32.56, 1.758e-06, 1.226e-06, 6.923e-07] + - [0.4954, -4.748e-08, -3.313e-08, -1.87e-08] + - [0.08144, 6.097e-09, 4.254e-09, 2.402e-09] + - [0.0174, 5.389e-09, 3.76e-09, 2.123e-09] + - [6.267e-03, 1.004e-09, 7.008e-10, 3.956e-10] + note: |- + Reaction index: Chemkin #1708; RMG #83399 + PDep reaction: PDepNetwork #956 + Flux pairs: C6H8O(1955), C6H8O(8883); O2(16), O2(16); +- equation: C5H6O3(8642) <=> OH(18) + C5H5O2(14481) # Reaction 1708 + rate-constant: {A: 2891.687, b: 2.435, Ea: 21.873} + note: |- + Reaction index: Chemkin #1709; RMG #82201 + Template reaction: intra_H_migration + Flux pairs: C5H6O3(8642), OH(18); C5H6O3(8642), C5H5O2(14481); + Estimated using template [R4H_RSR;C_rad_out_2H;XH_out] for rate rule [R4H_SSD;C_rad_out_2H;XH_out] + Euclidian distance = 2.0 + family: intra_H_migration +- equation: C5H5O2(14481) <=> C5H5O2(3323) # Reaction 1709 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.43, 2.412, -0.2266, -0.06255] + - [3.047, 0.8422, -0.04306, -0.01673] + - [-0.4379, 0.3096, 0.0667, 2.876e-03] + - [-0.2491, 0.09105, 0.03903, 0.01579] + - [-0.1348, 0.04854, 6.926e-03, 7.09e-03] + - [-0.06803, 0.02366, 4.33e-03, -1.272e-03] + note: |- + Reaction index: Chemkin #1710; RMG #83902 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), C5H5O2(3323); +- equation: C5H5O2(14481) <=> C5H5O2(14491) # Reaction 1710 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.574, 1.943, -0.152, -0.05464] + - [-0.857, 0.2477, -0.05259, 6.347e-05] + - [-0.4556, 0.2154, -0.01431, 4.8e-03] + - [-0.2611, 0.138, 5.691e-03, 3.929e-03] + - [-0.1354, 0.06179, 0.01051, 1.967e-03] + - [-0.05548, 0.01507, 7.706e-03, 9.951e-04] + note: |- + Reaction index: Chemkin #1711; RMG #83885 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), C5H5O2(14491); +- equation: C5H5O2(14481) <=> O(26) + C5H5O(1347) # Reaction 1711 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.8, 1.988, -8.146e-03, -4.551e-03] + - [34.21, 2.381e-03, 1.647e-03, 9.136e-04] + - [-0.8848, 2.937e-03, 2.038e-03, 1.139e-03] + - [-0.2229, 1.012e-03, 7.017e-04, 3.912e-04] + - [-0.05789, 2.489e-04, 1.721e-04, 9.544e-05] + - [-0.0538, 3.411e-04, 2.368e-04, 1.323e-04] + note: |- + Reaction index: Chemkin #1712; RMG #83975 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1347); +- equation: O2(16) + C5H6O3(1630) <=> hydroperoxyl(17) + C5H5O3(1619) # Reaction 1712 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.651, -2.474e-06, -1.726e-06, -9.745e-07] + - [15.2, -1.091e-07, -7.61e-08, -4.296e-08] + - [0.07945, -5.139e-07, -3.586e-07, -2.024e-07] + - [0.03437, -2.526e-07, -1.762e-07, -9.949e-08] + - [0.02145, -1.564e-07, -1.091e-07, -6.162e-08] + - [9.218e-03, -8.802e-08, -6.142e-08, -3.467e-08] + note: |- + Reaction index: Chemkin #1713; RMG #84067 + PDep reaction: PDepNetwork #974 + Flux pairs: C5H6O3(1630), C5H5O3(1619); O2(16), hydroperoxyl(17); +- equation: C6H7O(1786) + PB8(20) <=> C6H8O(1955) + 2BF(1) # Reaction 1713 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.584} + note: |- + Reaction index: Chemkin #1714; RMG #84136 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C6H7O(1777) + PB8(20) <=> C6H8O(1955) + 2BF(1) # Reaction 1714 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1715; RMG #84137 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C6H7O(1777), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C6H7O(1786) + PB9(21) <=> C6H8O(1955) + 2BF(1) # Reaction 1715 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1716; RMG #84141 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + PB9(21) <=> C6H8O(1955) + 2BF(1) # Reaction 1716 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1717; RMG #84142 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C6H7O(1777), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + PB10(22) <=> C6H8O(1955) + 2BF(1) # Reaction 1717 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1718; RMG #84146 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + PB10(22) <=> C6H8O(1955) + 2BF(1) # Reaction 1718 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1719; RMG #84147 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C6H7O(1777), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1) # Reaction 1719 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1720; RMG #84151 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1) # Reaction 1720 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1721; RMG #84152 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1777), C6H8O(1955); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C6H8O(1809) <=> H2O2(28) + C6H7O(1786) # Reaction 1721 + rate-constant: {A: 2.743822e-03, b: 4.451, Ea: 7.588} + note: |- + Reaction index: Chemkin #1722; RMG #84160 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), H2O2(28); C6H8O(1809), C6H7O(1786); + Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(28) + C6H7O(1325) <=> hydroperoxyl(17) + C6H8O(1809) # Reaction 1722 + rate-constant: {A: 1.773899, b: 3.328, Ea: 1.143} + note: |- + Reaction index: Chemkin #1723; RMG #84161 + Template reaction: H_Abstraction + Flux pairs: H2O2(28), hydroperoxyl(17); C6H7O(1325), C6H8O(1809); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: NC3H7(175) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809) # Reaction 1723 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.107} + note: |- + Reaction index: Chemkin #1724; RMG #84197 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H8O(1809); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(175) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809) # Reaction 1724 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1725; RMG #84198 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809) # Reaction 1725 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1726; RMG #84202 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H8O(1809); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(176) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809) # Reaction 1726 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1727; RMG #84203 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C8H11O(7414) <=> C8H11O(13262) # Reaction 1727 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1321, -1.068, -0.23, 0.02054] + - [7.722, 1.46, -0.2859, -7.456e-03] + - [-0.3068, 0.8004, -0.06221, -0.03783] + - [-0.2843, 0.3556, 0.02727, -0.02236] + - [-0.1231, 0.1558, 0.028, -3.13e-03] + - [-0.07839, 0.0742, 0.01456, 2.075e-03] + note: |- + Reaction index: Chemkin #1728; RMG #72004 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), C8H11O(13262); +- equation: 2BF_radical_0(2) <=> C8H11O(13262) # Reaction 1728 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.28, -2.389, -1.648, -0.07301] + - [17.2, 3.137, 0.4206, -0.1221] + - [-0.6942, 0.6838, 0.2353, 4.959e-03] + - [-0.2948, 0.4133, 0.07384, -5.374e-03] + - [-0.1428, 0.1903, 0.03302, -5.177e-03] + - [-0.1447, 0.01347, 0.02395, 3.682e-03] + note: |- + Reaction index: Chemkin #1729; RMG #72110 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), C8H11O(13262); +- equation: 2BF_radical_1(4) <=> C8H11O(13262) # Reaction 1729 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.32, -2.413, -1.544, -0.07467] + - [16.81, 3.226, 0.4137, -0.1143] + - [-0.6387, 0.6034, 0.198, 0.01473] + - [-0.2363, 0.3926, 0.06677, -1.84e-04] + - [-0.1846, 0.2354, 0.03543, -5.187e-03] + - [-0.1846, 0.04703, 0.02282, 5.26e-04] + note: |- + Reaction index: Chemkin #1730; RMG #72143 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), C8H11O(13262); +- equation: 2BF_radical_2(6) <=> C8H11O(13262) # Reaction 1730 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.51, -3.204, -1.219, -2.803e-04] + - [16.45, 3.122, 0.1836, -0.1072] + - [-0.7636, 0.7498, 0.1387, 6.067e-03] + - [-0.2808, 0.4153, 0.03524, 6.867e-03] + - [-0.1518, 0.2379, 0.01783, -0.0104] + - [-0.1546, 0.05883, 0.02107, -6.588e-03] + note: |- + Reaction index: Chemkin #1731; RMG #72176 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), C8H11O(13262); +- equation: 2BF_radical_3(8) <=> C8H11O(13262) # Reaction 1731 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.32, -3.313, -1.39, -0.05292] + - [21.59, 3.468, 0.2476, -0.1061] + - [-0.6938, 0.7073, 0.2038, 7.549e-03] + - [-0.1583, 0.3096, 0.0806, 2.211e-03] + - [-0.0839, 0.1721, 0.02114, -9.731e-04] + - [-0.1552, 0.05225, 6.155e-03, 2.549e-03] + note: |- + Reaction index: Chemkin #1732; RMG #72209 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), C8H11O(13262); +- equation: C8H11O(10) <=> C8H11O(13262) # Reaction 1732 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.457, -1.474, -1.459, -0.1097] + - [11.33, 2.975, 0.3795, -0.1108] + - [-0.7277, 0.555, 0.2299, 0.01849] + - [-0.2366, 0.3234, 0.07577, 1.759e-03] + - [-0.07179, 0.1779, 0.03378, -7.137e-03] + - [-0.1235, 0.02757, 0.0246, 1.644e-03] + note: |- + Reaction index: Chemkin #1733; RMG #72242 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), C8H11O(13262); +- equation: C8H11O(12) <=> C8H11O(13262) # Reaction 1733 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.569, -1.363, -1.577, -0.1316] + - [9.756, 2.78, 0.4642, -0.1037] + - [-0.4098, 0.4339, 0.1667, 0.01197] + - [-0.1635, 0.3275, 0.08124, 2.526e-03] + - [-0.1973, 0.2024, 0.05165, -2.598e-03] + - [-0.1922, 0.04134, 0.02685, 1.065e-03] + note: |- + Reaction index: Chemkin #1734; RMG #72275 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), C8H11O(13262); +- equation: C8H11O(14) <=> C8H11O(13262) # Reaction 1734 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.404, -2.331, -1.434, -0.01441] + - [9.775, 2.95, 0.2529, -0.1412] + - [-0.6452, 0.6918, 0.1924, -0.01325] + - [-0.2845, 0.3931, 0.06199, -5.142e-03] + - [-0.1995, 0.207, 0.02814, -6.039e-03] + - [-0.1777, 0.03804, 0.02344, 1.701e-03] + note: |- + Reaction index: Chemkin #1735; RMG #72308 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), C8H11O(13262); +- equation: C8H11O(1442) <=> C8H11O(13262) # Reaction 1735 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.41, -3.504, -1.315, 5.407e-03] + - [17.21, 3.25, 0.2247, -0.1212] + - [-0.5985, 0.7755, 0.1475, 4.094e-03] + - [-0.2564, 0.4351, 0.03725, 2.99e-03] + - [-0.1921, 0.2409, 0.02078, -7.923e-03] + - [-0.189, 0.05689, 0.02269, -3.765e-03] + note: |- + Reaction index: Chemkin #1736; RMG #72341 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), C8H11O(13262); +- equation: C8H11O(1433) <=> C8H11O(13262) # Reaction 1736 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.21, -3.695, -1.464, -0.05492] + - [15.95, 3.355, 0.2652, -0.1085] + - [-0.7722, 0.8257, 0.1724, 0.01072] + - [-0.2293, 0.469, 0.05559, 6.605e-03] + - [-0.1288, 0.2358, 0.02118, -7.56e-03] + - [-0.1621, 0.0413, 0.01756, -4.199e-03] + note: |- + Reaction index: Chemkin #1737; RMG #72374 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), C8H11O(13262); +- equation: C3H6(177) + C5H5O(1326) <=> C8H11O(13262) # Reaction 1737 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.28, -3.84, -1.443, -0.08774] + - [14.97, 3.324, 0.4448, -0.09949] + - [-0.5357, 0.551, 0.1898, 6.158e-03] + - [-0.1061, 0.3477, 0.07312, -5.007e-05] + - [-0.0635, 0.1947, 0.03813, -2.435e-03] + - [-0.1271, 0.02182, 0.02027, 1.423e-03] + note: |- + Reaction index: Chemkin #1738; RMG #72407 + PDep reaction: PDepNetwork #139 + Flux pairs: C3H6(177), C8H11O(13262); C5H5O(1326), C8H11O(13262); +- equation: C8H11O(1346) <=> C8H11O(13262) # Reaction 1738 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.583, -1.834, -1.248, -1.787e-03] + - [4.349, 2.989, 0.1667, -0.1541] + - [-0.5466, 0.6595, 0.1803, -0.01155] + - [-0.1967, 0.335, 0.06833, -5.064e-03] + - [-0.1388, 0.1704, 0.03614, -5.153e-03] + - [-0.129, 0.03143, 0.02685, 1.004e-03] + note: |- + Reaction index: Chemkin #1739; RMG #72440 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), C8H11O(13262); +- equation: C8H11O(1730) <=> C8H11O(13262) # Reaction 1739 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.051, -1.557, -1.185, -0.01673] + - [3.391, 3.047, 0.2265, -0.1396] + - [-0.6873, 0.6532, 0.2021, 2.585e-03] + - [-0.1915, 0.3225, 0.07277, 2.001e-03] + - [-0.08958, 0.1667, 0.03192, -4.216e-03] + - [-0.1158, 0.03354, 0.02182, -7.83e-04] + note: |- + Reaction index: Chemkin #1740; RMG #72473 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), C8H11O(13262); +- equation: C8H11O(3608) <=> C8H11O(13262) # Reaction 1740 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.307, -1.293, -1.096, 0.02895] + - [3.591, 2.615, 0.09044, -0.1589] + - [-0.4481, 0.6867, 0.1737, -0.02087] + - [-0.2038, 0.3147, 0.07018, -4.769e-03] + - [-0.135, 0.1612, 0.03626, -4.393e-03] + - [-0.116, 0.04045, 0.02989, 1.188e-03] + note: |- + Reaction index: Chemkin #1741; RMG #72506 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), C8H11O(13262); +- equation: C8H11O(3731) <=> C8H11O(13262) # Reaction 1741 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.291, -1.378, -0.689, 0.06627] + - [2.516, 2.557, -0.2331, -0.131] + - [-0.5276, 0.7844, 0.1357, -0.05792] + - [-0.2239, 0.2649, 0.08023, 9.796e-04] + - [-0.07186, 0.1301, 0.02724, 3.407e-03] + - [-0.07044, 0.05306, 0.01725, 7.871e-05] + note: |- + Reaction index: Chemkin #1742; RMG #72539 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), C8H11O(13262); +- equation: C8H11O(13262) <=> C8H11O(8514) # Reaction 1742 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.535, 0.4753, -0.1134, 4.85e-03] + - [6.895, 0.816, -0.1744, -1.09e-03] + - [-0.4424, 0.5288, -0.07422, -0.0154] + - [-0.2794, 0.2714, -3.839e-03, -0.0164] + - [-0.1605, 0.1246, 0.01639, -7.7e-03] + - [-0.09534, 0.06259, 0.01131, -5.064e-04] + note: |- + Reaction index: Chemkin #1743; RMG #86167 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), C8H11O(8514); +- equation: C8H11O(13262) <=> R1_44(40) + C7H8O(7420) # Reaction 1743 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.86, -1.372, -0.9975, -0.01037] + - [22.12, 2.231, 0.3442, -0.1751] + - [-0.3096, 0.3658, 0.2315, 0.03388] + - [-0.1642, 0.08751, 0.06063, 0.02805] + - [-0.07409, 0.1121, 0.02233, -1.599e-03] + - [-0.08386, 0.0494, 0.01961, 9.264e-04] + note: |- + Reaction index: Chemkin #1744; RMG #86279 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(7420); +- equation: C8H11O(13262) <=> H_rad(19) + C8H10O(1374) # Reaction 1744 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.69, -3.583, -1.518, -0.1067] + - [24.61, 3.636, 0.452, -0.1638] + - [-0.1001, 0.5034, 0.2839, 0.02159] + - [-0.08957, 0.2214, 0.1101, 0.01899] + - [-0.07833, 0.1467, 0.0407, 1.474e-03] + - [-0.1441, 4.112e-04, 0.0178, 6.219e-03] + note: |- + Reaction index: Chemkin #1745; RMG #86280 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1374); +- equation: C8H11O(13262) <=> C2H4(103) + C6H7O(1325) # Reaction 1745 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.1, -3.725, -1.638, -0.1136] + - [24.99, 3.566, 0.5362, -0.1579] + - [-0.2434, 0.5767, 0.2954, 0.0284] + - [-0.1179, 0.2487, 0.0869, 0.01114] + - [-0.07588, 0.1416, 0.03659, -2.528e-03] + - [-0.1399, 1.2e-03, 0.02202, 6.533e-03] + note: |- + Reaction index: Chemkin #1746; RMG #86281 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), C2H4(103); C8H11O(13262), C6H7O(1325); +- equation: C8H11O(13262) <=> H_rad(19) + C8H10O(1397) # Reaction 1746 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.51, -4.545, -1.22, -9.693e-03] + - [23.77, 3.769, 0.2495, -0.1563] + - [-0.3958, 0.7326, 0.1724, 0.01037] + - [-0.1355, 0.2806, 0.03871, 0.01141] + - [-0.08176, 0.1927, 0.0283, -0.01412] + - [-0.1482, 0.03989, 0.03238, -6.354e-03] + note: |- + Reaction index: Chemkin #1747; RMG #86282 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1397); +- equation: C8H11O(13262) <=> H_rad(19) + C8H10O(1422) # Reaction 1747 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.72, -4.475, -1.328, -0.04473] + - [24.46, 4.034, 0.2695, -0.18] + - [-0.4864, 0.7105, 0.2628, 0.02416] + - [-0.2764, 0.1559, 0.08113, 0.02003] + - [-0.09446, 0.1108, 0.01777, -3.841e-03] + - [-0.1038, 0.03226, 0.01077, -2.388e-04] + note: |- + Reaction index: Chemkin #1748; RMG #86284 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1422); +- equation: C8H11O(13262) <=> R1_44(40) + C7H8O(1423) # Reaction 1748 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.05, -4.713, -1.226, 1.474e-03] + - [23.82, 3.743, 0.2297, -0.1626] + - [-0.3675, 0.7601, 0.1715, 8.385e-03] + - [-0.1257, 0.2963, 0.03791, 0.01249] + - [-0.07929, 0.2011, 0.02536, -0.01412] + - [-0.1481, 0.04564, 0.03109, -6.86e-03] + note: |- + Reaction index: Chemkin #1749; RMG #86285 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(1423); +- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(13262) # Reaction 1749 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.85, -4.757, -1.371, -0.07263] + - [12.24, 3.811, 0.3338, -0.1152] + - [-0.3864, 0.6695, 0.181, 0.01523] + - [-0.2017, 0.2506, 0.06326, 8.635e-03] + - [-0.1239, 0.1425, 0.02553, -2.375e-03] + - [-0.1225, 0.03945, 0.01025, -2.303e-04] + note: |- + Reaction index: Chemkin #1750; RMG #113870 + PDep reaction: PDepNetwork #1728 + Flux pairs: C2H5(127), C8H11O(13262); C6H6O(1445), C8H11O(13262); +- equation: CO(108) + C5H5O2(14491) <=> CO(108) + C5H5O2(3323) # Reaction 1750 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-58.78, -0.05206, -0.0325, -0.01495] + - [56.62, 0.03781, 0.02069, 6.752e-03] + - [0.4455, -0.01626, -8.456e-03, -2.339e-03] + - [0.08873, 3.43e-03, 1.591e-03, 2.52e-04] + - [0.01764, 4.963e-04, 3.505e-04, 1.991e-04] + - [3.436e-04, 8.105e-04, 6.241e-04, 3.782e-04] + note: |- + Reaction index: Chemkin #1751; RMG #87344 + PDep reaction: PDepNetwork #1141 + Flux pairs: C5H5O2(14491), C5H5O2(3323); CO(108), CO(108); +- equation: C4H5(3388) <=> C4H5-N(188) # Reaction 1751 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.404, 1.461, -0.2453, -0.02864] + - [0.01443, 0.6233, 0.1334, -0.02552] + - [-0.06646, 0.04138, 0.07385, 0.0237] + - [-4.658e-03, -0.05992, 0.01985, 0.01272] + - [6.612e-03, -0.03831, -3.567e-03, 4.872e-03] + - [-5.505e-03, 1.288e-03, -0.01234, 2.332e-03] + note: |- + Reaction index: Chemkin #1752; RMG #87862 + PDep reaction: PDepNetwork #1147 + Flux pairs: C4H5(3388), C4H5-N(188); +- equation: C4H5(3388) <=> C4H5(3408) # Reaction 1752 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.083, 1.472, 0.2444, 0.06635] + - [4.593, 1.65, -0.02523, -0.1596] + - [-0.4176, -0.3657, -0.03609, 0.123] + - [-0.1539, -0.08922, 0.04986, 0.01792] + - [-0.04607, 0.01429, -0.01145, -0.01297] + - [-0.03416, 0.02556, -0.01163, -1.173e-03] + note: |- + Reaction index: Chemkin #1753; RMG #87861 + PDep reaction: PDepNetwork #1147 + Flux pairs: C4H5(3388), C4H5(3408); +- equation: C4H5(3388) <=> c-C4H5(852) # Reaction 1753 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.11, 0.1782, -0.3422, -0.03439] + - [1.884, 1.226, 0.0764, -0.01624] + - [-0.2989, 0.3397, 0.07505, 4.39e-03] + - [-0.2445, 0.02945, 0.03644, 4.785e-03] + - [-0.1134, -0.02381, 5.303e-03, 3.538e-03] + - [-0.03025, -0.01093, -5.267e-03, 1.304e-03] + note: |- + Reaction index: Chemkin #1754; RMG #87858 + PDep reaction: PDepNetwork #1147 + Flux pairs: C4H5(3388), c-C4H5(852); +- equation: C6H6O(2697) <=> C6H6O(1445) # Reaction 1754 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.477, 2.652, -0.06127, 4.264e-03] + - [-2.196, 0.8952, -0.02537, -8.564e-03] + - [-1.121, 0.3158, 0.03884, -4.581e-03] + - [-0.4625, 0.02751, 0.02131, 3.508e-03] + - [-0.1341, -0.02979, -1.235e-03, 1.916e-03] + - [-0.01387, -0.01663, -4.38e-03, -7.11e-04] + note: |- + Reaction index: Chemkin #1755; RMG #87986 + PDep reaction: PDepNetwork #1148 + Flux pairs: C6H6O(2697), C6H6O(1445); +- equation: O2(16) + C6H6O(1445) <=> O2(16) + C6H6O(2697) # Reaction 1755 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-41.07, -3.519e-06, -2.456e-06, -1.386e-06] + - [38.05, 2.172e-06, 1.516e-06, 8.556e-07] + - [0.1031, 3.998e-08, 2.79e-08, 1.575e-08] + - [-7.288e-04, -4.762e-09, -3.323e-09, -1.876e-09] + - [-0.0114, 7.715e-09, 5.383e-09, 3.039e-09] + - [-4.603e-03, 1.713e-09, 1.195e-09, 6.748e-10] + note: |- + Reaction index: Chemkin #1756; RMG #17368 + PDep reaction: PDepNetwork #200 + Flux pairs: C6H6O(1445), C6H6O(2697); O2(16), O2(16); +- equation: hydroperoxyl(17) + C6H6O(1445) <=> hydroperoxyl(17) + C6H6O(2697) # Reaction 1756 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.46, -2.095e-05, -1.462e-05, -8.252e-06] + - [26.82, -2.842e-05, -1.983e-05, -1.119e-05] + - [0.2971, -1.533e-05, -1.069e-05, -6.037e-06] + - [0.0394, -8.015e-06, -5.592e-06, -3.157e-06] + - [-0.01551, -3.356e-06, -2.342e-06, -1.322e-06] + - [-0.02041, -1.113e-06, -7.767e-07, -4.383e-07] + note: |- + Reaction index: Chemkin #1757; RMG #43419 + PDep reaction: PDepNetwork #313 + Flux pairs: C6H6O(1445), C6H6O(2697); hydroperoxyl(17), hydroperoxyl(17); +- equation: C6H7O(1777) <=> H_rad(19) + C6H6O(2697) # Reaction 1757 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.92, 0.8056, -0.4589, -0.04797] + - [26.42, 0.6949, 0.2085, -0.02676] + - [-0.9805, 0.2009, 0.04426, -0.01507] + - [-0.4792, 0.05045, 0.03735, 0.01228] + - [-0.2229, -2.329e-03, 0.01792, 0.01054] + - [-0.1051, -0.01716, -2.967e-03, 4.423e-03] + note: |- + Reaction index: Chemkin #1758; RMG #43704 + PDep reaction: PDepNetwork #427 + Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(2697); +- equation: C6H7O(1786) <=> H_rad(19) + C6H6O(2697) # Reaction 1758 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.05, 1.911, -0.04839, -0.0166] + - [36.66, -0.1251, -0.06732, -0.02232] + - [0.07371, -0.02705, -0.01484, -4.705e-03] + - [-0.06015, 0.02916, 0.01302, 2.549e-03] + - [-0.01476, 0.02672, 0.01057, 4.872e-04] + - [-0.01516, 5.64e-03, 1.263e-03, -1.15e-03] + note: |- + Reaction index: Chemkin #1759; RMG #63161 + PDep reaction: PDepNetwork #99 + Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(2697); +- equation: CH3O2(122) + C6H6O(1445) <=> CH3O2(122) + C6H6O(2697) # Reaction 1759 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.98, -1.526e-05, -1.065e-05, -6.01e-06] + - [27.14, -2.071e-05, -1.445e-05, -8.156e-06] + - [0.3032, -1.126e-05, -7.853e-06, -4.433e-06] + - [0.04162, -5.868e-06, -4.094e-06, -2.311e-06] + - [-0.01392, -2.445e-06, -1.706e-06, -9.628e-07] + - [-0.01873, -8.187e-07, -5.712e-07, -3.224e-07] + note: |- + Reaction index: Chemkin #1760; RMG #65812 + PDep reaction: PDepNetwork #668 + Flux pairs: C6H6O(1445), C6H6O(2697); CH3O2(122), CH3O2(122); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1619) # Reaction 1760 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.09, -0.2228, -0.1231, -0.04171] + - [12.8, 0.2296, 0.1211, 0.03562] + - [0.49, 8.04e-03, 9.886e-03, 8.181e-03] + - [0.1462, -0.01255, -6.366e-03, -1.419e-03] + - [0.05646, -5.074e-03, -3.253e-03, -1.469e-03] + - [0.02265, -9.394e-04, -8.103e-04, -5.562e-04] + note: |- + Reaction index: Chemkin #1761; RMG #88372 + PDep reaction: PDepNetwork #66 + Flux pairs: C5H5O(1326), C5H5O3(1619); hydroperoxyl(17), H_rad(19); +- equation: C8H13O2(2841) <=> C4H5O2(7484) + C4H8-1(270) # Reaction 1761 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.293, -1.029, -0.2325, 0.03021] + - [12.49, 1.241, -0.1378, -0.04103] + - [-0.05502, 0.65, 7.633e-03, -0.03434] + - [-0.1574, 0.2805, 0.03708, -8.617e-03] + - [-0.1986, 0.08085, 0.02934, 4.425e-03] + - [-0.1071, 9.432e-03, 0.01131, 6.092e-03] + note: |- + Reaction index: Chemkin #1762; RMG #41581 + PDep reaction: PDepNetwork #218 + Flux pairs: C8H13O2(2841), C4H5O2(7484); C8H13O2(2841), C4H8-1(270); +- equation: C4H5O2(7484) <=> CO(108) + C3H5O(6833) # Reaction 1762 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.853, 1.909, -0.04776, -0.01509] + - [1.044, 0.1017, 0.05291, 0.01562] + - [-0.203, -6.59e-03, -3.429e-03, -6.434e-04] + - [-0.09292, -3.18e-03, -1.553e-03, -2.17e-04] + - [-0.05522, -2.377e-03, -8.278e-04, 3.382e-05] + - [-0.01104, -1.263e-03, -5.386e-04, -1.611e-04] + note: |- + Reaction index: Chemkin #1763; RMG #88445 + PDep reaction: PDepNetwork #1149 + Flux pairs: C4H5O2(7484), CO(108); C4H5O2(7484), C3H5O(6833); +- equation: O(26) + C3H6(177) <=> H_rad(19) + H_rad(19) + CH2CHCHO(84) # Reaction 1763 + rate-constant: {A: 4.0e+07, b: 1.65, Ea: 0.327} + note: |- + Reaction index: Chemkin #1764; RMG #4297 + Library reaction: JetSurF2.0 + Flux pairs: C3H6(177), CH2CHCHO(84); O(26), H_rad(19); O(26), H_rad(19); +- equation: O(26) + CH2CHCHO(84) <=> CH2O(86) + CH2CO(107) # Reaction 1764 + rate-constant: {A: 1.9e+07, b: 1.8, Ea: 0.22} + note: |- + Reaction index: Chemkin #1765; RMG #4301 + Library reaction: JetSurF2.0 + Flux pairs: CH2CHCHO(84), CH2CO(107); O(26), CH2O(86); +- equation: O2(16) + C3H5O(6833) <=> hydroperoxyl(17) + CH2CHCHO(84) # Reaction 1765 + rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 1.052} + note: |- + Reaction index: Chemkin #1766; RMG #88524 + Template reaction: Disproportionation + Flux pairs: C3H5O(6833), CH2CHCHO(84); O2(16), hydroperoxyl(17); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 + Multiplied by reaction path degeneracy 2.0 +- equation: C3H5O(6833) <=> H_rad(19) + CH2CHCHO(84) # Reaction 1766 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.905, 0.5626, -0.1126, 9.861e-03] + - [13.54, 0.7275, -0.07167, -0.01888] + - [-0.2239, 0.2948, 0.01898, -0.01527] + - [-0.1009, 0.06516, 0.02677, -1.868e-03] + - [-0.01821, -0.01007, 0.01116, 2.677e-03] + - [0.01044, -0.01827, 8.594e-04, 1.672e-03] + note: |- + Reaction index: Chemkin #1767; RMG #88541 + PDep reaction: PDepNetwork #1151 + Flux pairs: C3H5O(6833), H_rad(19); C3H5O(6833), CH2CHCHO(84); +- equation: CH2CHCHO(84) <=> CO(108) + C2H4(103) # Reaction 1767 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.16, 0.755, -0.2033, 0.02948] + - [22.39, 0.6803, -0.02755, -0.04774] + - [-0.4919, 0.2177, 0.04994, -0.01937] + - [-0.2482, 0.03195, 0.0307, 3.183e-03] + - [-0.1006, -0.0177, 7.25e-03, 6.175e-03] + - [-0.0317, -0.01886, -2.347e-03, 2.902e-03] + note: |- + Reaction index: Chemkin #1768; RMG #88570 + PDep reaction: PDepNetwork #1154 + Flux pairs: CH2CHCHO(84), CO(108); CH2CHCHO(84), C2H4(103); +- equation: C6H6O(1445) <=> C6H6O(15289) # Reaction 1768 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.64, -0.4281, -0.2844, -0.04619] + - [19.28, 0.9691, 0.03904, 6.498e-03] + - [-0.2614, 0.1791, -0.04853, 0.01837] + - [-0.1653, 0.1606, -0.03184, -8.948e-04] + - [-0.08647, 0.104, 6.374e-03, -4.549e-03] + - [-0.04269, 0.03071, 0.0124, -2.642e-03] + note: |- + Reaction index: Chemkin #1769; RMG #85139 + PDep reaction: PDepNetwork #191 + Flux pairs: C6H6O(1445), C6H6O(15289); +- equation: C3H5O(6833) + 2BF_radical_2(6) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1769 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.169} + note: |- + Reaction index: Chemkin #1770; RMG #88669 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), CH2CHCHO(84); C3H5O(6833), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C3H5O(6833) + 2BF_radical_1(4) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1770 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.232} + note: |- + Reaction index: Chemkin #1771; RMG #88673 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C3H5O(6833), CH2CHCHO(84); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C3H5O(6833) + 2BF_radical_3(8) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1771 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 1.551} + note: |- + Reaction index: Chemkin #1772; RMG #88677 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C3H5O(6833), CH2CHCHO(84); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C3H5O(6833) + 2BF_radical_0(2) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1772 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1773; RMG #88681 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C3H5O(6833), CH2CHCHO(84); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C3H5O(6833) + C8H11O(10) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1773 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1774; RMG #88685 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C3H5O(6833), CH2CHCHO(84); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C3H5O(6833) + C8H11O(12) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1774 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1775; RMG #88689 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C3H5O(6833), CH2CHCHO(84); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C3H5O(6833) + C8H11O(14) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1775 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1776; RMG #88693 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C3H5O(6833), CH2CHCHO(84); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C6H6O(1445) <=> C6H6O(15175) # Reaction 1776 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.15, 0.5116, -0.116, -0.04032] + - [19.9, 0.6513, -0.1628, 0.03784] + - [-0.02867, 0.2874, -0.1551, -6.075e-03] + - [-0.2114, 0.3134, -0.02689, -0.02976] + - [-0.1699, 0.1442, 0.04654, -8.554e-03] + - [-0.08241, 4.205e-03, 0.03269, 6.176e-03] + note: |- + Reaction index: Chemkin #1777; RMG #84800 + PDep reaction: PDepNetwork #191 + Flux pairs: C6H6O(1445), C6H6O(15175); +- equation: C6H6O(15175) <=> C6H6O(15289) # Reaction 1777 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.811, 2.053, -0.05239, -7.588e-03] + - [-0.4871, 0.1774, -0.04261, 0.01406] + - [-0.2004, 0.1278, -0.04206, 3.835e-03] + - [-0.1209, 0.08916, -0.02558, 2.099e-05] + - [-0.07146, 0.05274, -0.01138, -2.46e-03] + - [-0.03724, 0.02581, -2.324e-03, -3.112e-03] + note: |- + Reaction index: Chemkin #1778; RMG #88806 + PDep reaction: PDepNetwork #1166 + Flux pairs: C6H6O(15175), C6H6O(15289); +- equation: C2H4(103) + C2H4(103) <=> C[C]CC(4509) # Reaction 1778 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.42, 0.4607, -0.2414, -0.05791] + - [20.98, 1.141, 0.02001, 4.543e-03] + - [0.1876, 0.4209, 0.1154, 3.836e-04] + - [-0.1705, -0.0204, 0.05419, 0.01019] + - [-0.0898, -0.08455, -1.285e-03, 9.385e-03] + - [-0.01554, -0.02568, -7.893e-03, 2.288e-03] + note: |- + Reaction index: Chemkin #1779; RMG #25123 + PDep reaction: PDepNetwork #231 + Flux pairs: C2H4(103), C[C]CC(4509); C2H4(103), C[C]CC(4509); +- equation: C[C]CC(4509) <=> C4H8-1(270) # Reaction 1779 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.528, 2.217, -0.0226, -2.262e-03] + - [-0.9241, 0.3955, -0.03517, -3.926e-03] + - [-0.5298, 0.2905, -0.01609, -4.341e-03] + - [-0.3414, 0.168, 1.608e-03, -3.63e-03] + - [-0.1972, 0.06993, 9.768e-03, -1.656e-03] + - [-0.09622, 0.01369, 8.572e-03, 3.578e-04] + note: |- + Reaction index: Chemkin #1780; RMG #88930 + PDep reaction: PDepNetwork #1167 + Flux pairs: C[C]CC(4509), C4H8-1(270); +- equation: C6H6O(1445) <=> C6H6O(14760) # Reaction 1780 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.56, 1.257, -0.2193, -0.03861] + - [19.52, 0.6468, 0.09898, -6.41e-03] + - [-0.1559, 0.04158, -2.876e-03, 0.03378] + - [-0.2424, 0.124, -0.0407, 0.01904] + - [-0.1728, 0.1258, -0.01907, 2.562e-03] + - [-0.08535, 0.05578, -3.665e-04, -6.324e-03] + note: |- + Reaction index: Chemkin #1781; RMG #83508 + PDep reaction: PDepNetwork #191 + Flux pairs: C6H6O(1445), C6H6O(14760); +- equation: C6H6O(14760) <=> C6H6O(15289) # Reaction 1781 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.075, 1.342, -0.231, -0.02618] + - [1.349, 0.8782, 0.02425, -0.0152] + - [-0.3316, 0.2556, 3.005e-03, 6.781e-03] + - [-0.2186, 0.135, -1.887e-03, 2.482e-03] + - [-0.1322, 0.06483, 4.382e-03, 4.96e-04] + - [-0.05852, 0.01921, 3.997e-03, -6.71e-05] + note: |- + Reaction index: Chemkin #1782; RMG #89057 + PDep reaction: PDepNetwork #1168 + Flux pairs: C6H6O(14760), C6H6O(15289); +- equation: C6H6O(15175) <=> C6H6O(14760) # Reaction 1782 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.934, 2.771, -0.1807, -0.0207] + - [0.843, -0.02479, 0.06493, 3.871e-03] + - [0.2343, -0.1517, -0.05654, 0.0295] + - [-0.03022, 0.1294, -0.09171, 7.406e-03] + - [-0.1592, 0.1951, -0.03417, -0.01773] + - [-0.121, 0.09522, 0.02651, -0.02233] + note: |- + Reaction index: Chemkin #1783; RMG #88804 + PDep reaction: PDepNetwork #1166 + Flux pairs: C6H6O(15175), C6H6O(14760); +- equation: C5H5O2(3323) <=> C5H5O2(14579) # Reaction 1783 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.305, 0.4791, -0.3571, -0.08178] + - [3.941, 1.102, -0.1215, -0.01372] + - [-0.4149, 0.4312, 0.02891, -8.977e-03] + - [-0.2934, 0.1121, 0.0259, 5.332e-03] + - [-0.1687, 0.03863, 3.407e-03, 3.774e-03] + - [-0.08345, 0.01895, 6.614e-06, -1.068e-03] + note: |- + Reaction index: Chemkin #1784; RMG #82733 + PDep reaction: PDepNetwork #1019 + Flux pairs: C5H5O2(3323), C5H5O2(14579); +- equation: C5H5O2(14579) <=> C5H5O2(14491) # Reaction 1784 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.3764, 0.8937, -0.1537, 4.648e-03] + - [9.75, 0.6558, 3.55e-03, -0.02119] + - [-0.8792, 0.2641, -5.368e-04, 6.672e-04] + - [-0.2966, 0.08503, 9.842e-04, -1.07e-03] + - [-0.07992, 0.02488, -1.547e-03, -6.323e-04] + - [-0.014, 5.633e-03, -2.674e-04, -8.226e-04] + note: |- + Reaction index: Chemkin #1785; RMG #89555 + PDep reaction: PDepNetwork #1170 + Flux pairs: C5H5O2(14579), C5H5O2(14491); +- equation: C5H5O2(14481) <=> C5H5O2(14579) # Reaction 1785 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.613, 1.304, -0.3029, -0.06958] + - [0.3723, 0.7692, 0.01873, -4.651e-03] + - [-0.3701, 0.2118, 7.735e-03, 0.01433] + - [-0.281, 0.08331, 1.311e-03, 6.793e-03] + - [-0.1573, 0.03075, 1.495e-03, 2.018e-03] + - [-0.06599, 3.015e-03, 2.475e-03, 8.718e-05] + note: |- + Reaction index: Chemkin #1786; RMG #84013 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), C5H5O2(14579); +- equation: C5H5O2(14579) <=> O(26) + C5H5O(1347) # Reaction 1786 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-54.04, 1.988, -8.575e-03, -4.785e-03] + - [45.93, 3.924e-04, 2.707e-04, 1.494e-04] + - [-0.9699, 1.059e-03, 7.353e-04, 4.116e-04] + - [-0.302, -3.827e-04, -2.668e-04, -1.503e-04] + - [-0.09364, -5.552e-04, -3.865e-04, -2.171e-04] + - [-0.07344, -3.683e-05, -2.586e-05, -1.478e-05] + note: |- + Reaction index: Chemkin #1787; RMG #89602 + PDep reaction: PDepNetwork #1170 + Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1347); +- equation: O2(16) + C5H5O2(14579) <=> C5H5O4(16142) # Reaction 1787 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.47, -4.833e-05, -3.372e-05, -1.903e-05] + - [19.93, 2.543e-05, 1.774e-05, 1.002e-05] + - [-1.726, 2.63e-06, 1.835e-06, 1.036e-06] + - [-0.6075, 1.293e-05, 9.021e-06, 5.092e-06] + - [-0.2417, 8.645e-06, 6.032e-06, 3.405e-06] + - [-0.0929, 1.425e-06, 9.94e-07, 5.611e-07] + note: |- + Reaction index: Chemkin #1788; RMG #89773 + PDep reaction: PDepNetwork #1172 + Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); +- equation: O2(16) + C5H5O2(14579) <=> C5H5O4(16142) # Reaction 1788 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.87, 0.7474, -0.1641, 1.388e-04] + - [-0.7892, 0.8311, -0.07449, -0.04931] + - [-0.2721, 0.2032, 0.05174, -0.0222] + - [-0.05666, -1.992e-03, 0.03691, 5.044e-03] + - [-0.02323, -5.863e-03, 0.01134, 6.437e-03] + - [-0.02696, 0.01015, 5.696e-03, 2.149e-03] + note: |- + Reaction index: Chemkin #1789; RMG #89872 + PDep reaction: PDepNetwork #1171 + Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); +- equation: C8H12O2(2847) <=> C8H12O2(3499) # Reaction 1789 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.439, -0.09629, -0.2691, -0.04987] + - [13.83, 0.8659, 0.02319, 0.02206] + - [-0.4298, 0.4024, -0.05193, 0.01663] + - [-0.3844, 0.2794, -0.0106, -1.125e-03] + - [-0.2791, 0.141, 0.01293, -2.527e-03] + - [-0.1754, 0.0374, 0.01284, -1.807e-03] + note: |- + Reaction index: Chemkin #1790; RMG #20435 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), C8H12O2(3499); +- equation: C8H12O2(2871) <=> C8H12O2(3499) # Reaction 1790 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.301, 0.4893, -0.02549, -8.846e-03] + - [12.91, 0.5963, -0.0868, 0.02679] + - [-0.3947, 0.5035, -0.06191, -0.01343] + - [-0.3975, 0.3476, -3.136e-04, -0.01188] + - [-0.2533, 0.1747, 0.01705, -7.315e-03] + - [-0.1326, 0.07169, 0.01829, -6.013e-03] + note: |- + Reaction index: Chemkin #1791; RMG #20530 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), C8H12O2(3499); +- equation: C8H12O2(3210) <=> C8H12O2(3499) # Reaction 1791 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.23, 0.17, -0.05152, 2.799e-03] + - [13.04, 0.3909, -0.1077, 7.504e-03] + - [0.02361, 0.3731, -0.07442, -2.791e-03] + - [-0.1532, 0.2333, -0.01744, -8.086e-03] + - [-0.128, 0.09706, 5.696e-03, -3.832e-03] + - [-0.07069, 0.03306, 4.602e-03, -2.188e-03] + note: |- + Reaction index: Chemkin #1792; RMG #20751 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), C8H12O2(3499); +- equation: C8H12O2(3189) <=> C8H12O2(3499) # Reaction 1792 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.709, 2.158, -0.05082, 2.205e-03] + - [-0.4705, 0.3601, -0.09667, 6.634e-03] + - [-0.2693, 0.3429, -0.07301, -2.46e-03] + - [-0.2109, 0.2281, -0.01977, -7.858e-03] + - [-0.1326, 0.09486, 6.994e-03, -5.254e-03] + - [-0.0681, 0.02668, 7.147e-03, -2.305e-03] + note: |- + Reaction index: Chemkin #1793; RMG #22496 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), C8H12O2(3499); +- equation: C8H12O2(3601) <=> C8H12O2(3499) # Reaction 1793 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.927, 1.926, -0.08074, -1.293e-03] + - [1.82, 0.4683, -9.672e-03, 8.642e-03] + - [-0.4755, 0.1603, -0.06851, 2.002e-03] + - [-0.1627, 0.1754, -0.0401, -1.978e-03] + - [-0.1593, 0.1274, -0.0122, -3.805e-03] + - [-0.1037, 0.06328, 2.889e-03, -3.374e-03] + note: |- + Reaction index: Chemkin #1794; RMG #22915 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), C8H12O2(3499); +- equation: C8H12O2(3525) <=> C8H12O2(3499) # Reaction 1794 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.106, -0.9635, -0.1248, -4.765e-03] + - [14.8, 1.387, -0.197, 1.924e-03] + - [-0.2642, 0.7939, -0.02692, -0.03801] + - [-0.2869, 0.3313, 0.052, -8.767e-03] + - [-0.17, 0.1155, 0.0267, 8.258e-03] + - [-0.1349, 0.05498, 5.438e-03, 1.01e-03] + note: |- + Reaction index: Chemkin #1795; RMG #24259 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), C8H12O2(3499); +- equation: C8H12O2(4192) <=> C8H12O2(3499) # Reaction 1795 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.389, -2.203, -0.2276, 9.201e-03] + - [14.89, 2.229, -0.2652, -2.543e-03] + - [-0.8365, 0.7774, -2.257e-03, -0.02995] + - [-0.5481, 0.1166, 0.02595, 2.371e-04] + - [-0.1582, 0.03068, -0.01169, 2.819e-03] + - [-0.04565, 0.05442, -0.0114, -2.053e-03] + note: |- + Reaction index: Chemkin #1796; RMG #25518 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), C8H12O2(3499); +- equation: C8H12O2(3499) <=> CO(108) + C7H12O(3335) # Reaction 1796 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.1, -1.378, -0.1301, -2.687e-04] + - [26.86, 1.093, -0.1409, 5.387e-04] + - [-0.01341, 0.5846, -0.03425, -0.02256] + - [-0.3608, 0.2124, 0.04099, -0.01507] + - [-0.1774, 0.04221, 0.03707, 2.427e-03] + - [-0.04261, 0.01477, 6.878e-03, 9.691e-03] + note: |- + Reaction index: Chemkin #1797; RMG #90797 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), CO(108); C8H12O2(3499), C7H12O(3335); +- equation: H2O(27) + C8H10O(1422) <=> C8H12O2(3499) # Reaction 1797 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.05, -0.7576, -0.3696, -9.221e-03] + - [20.99, 1.592, 5.75e-04, -0.03441] + - [-0.3045, 0.41, 4.565e-03, -9.39e-03] + - [-0.29, 0.05851, 0.02872, 1.946e-03] + - [-0.1305, -0.01511, 0.02513, -2.875e-03] + - [-0.05382, -3.532e-03, 0.01692, -3.153e-03] + note: |- + Reaction index: Chemkin #1798; RMG #62416 + PDep reaction: PDepNetwork #798 + Flux pairs: H2O(27), C8H12O2(3499); C8H10O(1422), C8H12O2(3499); +- equation: C8H12O2(3499) <=> C8H12O2(3461) # Reaction 1798 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.89, 1.216, -0.3604, -0.03472] + - [17.53, 1.369, 0.09489, 9.947e-03] + - [-0.4966, 0.1576, -0.01211, 0.03403] + - [-0.3595, 0.06837, -0.03502, 9.024e-03] + - [-0.2022, 0.05574, 4.306e-03, -7.083e-03] + - [-0.1258, 1.659e-03, 0.01637, -5.446e-03] + note: |- + Reaction index: Chemkin #1799; RMG #90791 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), C8H12O2(3461); +- equation: C8H12O2(3499) <=> C8H12O2(3585) # Reaction 1799 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.57, 0.8141, -0.3704, 2.605e-03] + - [20.39, 1.82, -3.328e-03, -0.04731] + - [-0.4391, 0.4106, -1.631e-03, -6.17e-04] + - [-0.3911, 0.0837, 7.126e-03, 1.383e-03] + - [-0.1635, 0.0124, 0.01914, -2.054e-03] + - [-0.0579, 2.171e-03, 0.01702, -4.107e-03] + note: |- + Reaction index: Chemkin #1800; RMG #90794 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), C8H12O2(3585); +- equation: C8H12O2(3499) <=> OH(18) + 2BF_radical_3(8) # Reaction 1800 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.57, 0.3416, -0.135, -0.01219] + - [24.32, 0.7773, -0.07822, 0.01864] + - [-0.4413, 0.3723, -0.04248, -0.02301] + - [-0.2228, 0.138, 0.03569, -0.02081] + - [-0.08938, 9.723e-03, 0.04422, -7.319e-03] + - [-0.04029, -0.0145, 0.02022, 4.006e-03] + note: |- + Reaction index: Chemkin #1801; RMG #90795 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), OH(18); C8H12O2(3499), 2BF_radical_3(8); +- equation: C8H12O2(3499) <=> OH(18) + C8H11O(14) # Reaction 1801 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.58, 1.651, -0.1634, -0.04347] + - [33.92, -0.2261, -0.07726, 3.903e-03] + - [-0.9432, 0.08676, 0.02552, -1.359e-03] + - [-0.3554, 0.1816, 0.05517, -5.177e-03] + - [-0.239, 0.0672, 0.02256, -8.756e-04] + - [-0.1117, -0.01873, 4.203e-03, 6.846e-03] + note: |- + Reaction index: Chemkin #1802; RMG #90796 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), OH(18); C8H12O2(3499), C8H11O(14); +- equation: C8H12O2(3499) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1802 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.71, -1.244, -0.1387, 3.381e-03] + - [28.08, 1.185, -0.1488, -7.358e-03] + - [-0.3293, 0.5804, -0.01541, -0.02458] + - [-0.4214, 0.1931, 0.04427, -0.01018] + - [-0.1933, 0.04357, 0.03012, 6.002e-03] + - [-0.05316, 0.02137, 3.536e-03, 9.075e-03] + note: |- + Reaction index: Chemkin #1803; RMG #90798 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), NC3H7(175); C8H12O2(3499), C5H5O2(3323); +- equation: C8H12O2(3499) <=> OH(18) + C8H11O(1346) # Reaction 1803 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-46.05, 1.907, -0.05276, -0.02017] + - [39.85, -0.1064, -0.05713, -0.01833] + - [-1.271, -0.02028, -0.01065, -3.088e-03] + - [-0.07871, 0.04054, 0.02021, 5.13e-03] + - [-0.1685, 0.06024, 0.03062, 8.397e-03] + - [-0.1656, 0.03341, 0.01621, 3.693e-03] + note: |- + Reaction index: Chemkin #1804; RMG #90799 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), OH(18); C8H12O2(3499), C8H11O(1346); +- equation: P1_44(41) + C6H7O(1786) <=> R1_44(40) + C6H8O(1809) # Reaction 1804 + rate-constant: {A: 0.0424, b: 4.34, Ea: 24.9} + note: |- + Reaction index: Chemkin #1805; RMG #91250 + Template reaction: H_Abstraction + Flux pairs: P1_44(41), R1_44(40); C6H7O(1786), C6H8O(1809); + From training reaction 830 used for C_methane;C_rad/H/CdCs + Exact match found for rate rule [C_methane;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: R1_44(40) + C6H8O(1809) <=> P1_44(41) + C6H7O(1325) # Reaction 1805 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 12.62} + note: |- + Reaction index: Chemkin #1806; RMG #91251 + Template reaction: H_Abstraction + Flux pairs: R1_44(40), P1_44(41); C6H8O(1809), C6H7O(1325); + From training reaction 114 used for C/H3/Cs;C_methyl + Exact match found for rate rule [C/H3/Cs;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: H_rad(19) + C7H13O(10279) <=> H2(23) + C7H12O(3335) # Reaction 1806 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.227} + note: |- + Reaction index: Chemkin #1807; RMG #91814 + Template reaction: Disproportionation + Flux pairs: H_rad(19), H2(23); C7H13O(10279), C7H12O(3335); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +- equation: C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1807 + duplicate: true + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1808; RMG #93434 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1325) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1808 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #1809; RMG #93435 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1325), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C6H7O(1777) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1809 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1810; RMG #93439 + Template reaction: Disproportionation + Flux pairs: C6H7O(1777), C6H8O(1809); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1777) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1810 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1811; RMG #93440 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1777), C6H6O(1445); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(1786) + C6H7O(1786) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1811 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1812; RMG #93444 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H8O(1809); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1812 + duplicate: true + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1813; RMG #93445 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: OH(18) + C6H7O(1325) <=> H2O(27) + C6H6O(1445) # Reaction 1813 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1814; RMG #93709 + Template reaction: Disproportionation + Flux pairs: C6H7O(1325), C6H6O(1445); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C6H7O(1777) <=> H2O(27) + C6H6O(1445) # Reaction 1814 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1815; RMG #93710 + Template reaction: Disproportionation + Flux pairs: C6H7O(1777), C6H6O(1445); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C6H7O(1786) <=> H2O(27) + C6H6O(1445) # Reaction 1815 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 2.315} + note: |- + Reaction index: Chemkin #1816; RMG #93711 + Template reaction: Disproportionation + Flux pairs: C6H7O(1786), C6H6O(1445); OH(18), H2O(27); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: R1_44(40) + C8H13O2(2692) <=> P1_44(41) + C8H12O2(3210) # Reaction 1816 + rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.229} + note: |- + Reaction index: Chemkin #1817; RMG #93718 + Template reaction: Disproportionation + Flux pairs: R1_44(40), P1_44(41); C8H13O2(2692), C8H12O2(3210); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +- equation: R1_44(40) + C8H13O2(2841) <=> P1_44(41) + C8H12O2(3210) # Reaction 1817 + rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.269} + note: |- + Reaction index: Chemkin #1818; RMG #93719 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); R1_44(40), P1_44(41); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +- equation: R1_44(40) + C7H13O(10279) <=> P1_44(41) + C7H12O(3335) # Reaction 1818 + rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.146} + note: |- + Reaction index: Chemkin #1819; RMG #93811 + Template reaction: Disproportionation + Flux pairs: R1_44(40), P1_44(41); C7H13O(10279), C7H12O(3335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +- equation: O2(16) + C5H5O(1326) <=> O(26) + C5H5O2(1649) # Reaction 1819 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.242, -3.361e-04, -2.32e-04, -1.291e-04] + - [15.83, -2.777e-04, -1.906e-04, -1.05e-04] + - [0.1314, -2.433e-04, -1.686e-04, -9.407e-05] + - [0.04259, -1.222e-04, -8.567e-05, -4.843e-05] + - [6.659e-03, -2.649e-05, -1.955e-05, -1.164e-05] + - [-7.303e-04, 2.252e-05, 1.48e-05, 7.76e-06] + note: |- + Reaction index: Chemkin #1820; RMG #8992 + PDep reaction: PDepNetwork #48 + Flux pairs: C5H5O(1326), C5H5O2(1649); O2(16), O(26); +- equation: C5H5O3(1621) <=> O(26) + C5H5O2(1649) # Reaction 1820 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.56, 2.0, -2.37e-04, -1.317e-04] + - [20.79, -2.99e-04, -2.05e-04, -1.129e-04] + - [0.1946, -2.478e-04, -1.715e-04, -9.548e-05] + - [0.07909, -1.219e-04, -8.537e-05, -4.815e-05] + - [-0.03274, -2.105e-05, -1.576e-05, -9.474e-06] + - [-0.05709, 2.918e-05, 1.937e-05, 1.03e-05] + note: |- + Reaction index: Chemkin #1821; RMG #9881 + PDep reaction: PDepNetwork #89 + Flux pairs: C5H5O3(1621), O(26); C5H5O3(1621), C5H5O2(1649); +- equation: C5H5O3(1619) <=> O(26) + C5H5O2(1649) # Reaction 1821 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.3, 1.944, -0.03754, -0.01985] + - [21.74, 0.01781, 0.01193, 6.197e-03] + - [0.396, 0.01031, 6.852e-03, 3.519e-03] + - [-0.1002, 0.01053, 6.842e-03, 3.345e-03] + - [-0.2474, 9.474e-04, 5.599e-04, 2.148e-04] + - [-0.219, -5.541e-03, -3.627e-03, -1.8e-03] + note: |- + Reaction index: Chemkin #1822; RMG #10376 + PDep reaction: PDepNetwork #86 + Flux pairs: C5H5O3(1619), O(26); C5H5O3(1619), C5H5O2(1649); +- equation: C5H5O3(1620) <=> O(26) + C5H5O2(1649) # Reaction 1822 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.07, 1.997, -2.243e-03, -1.258e-03] + - [24.33, -2.807e-03, -1.953e-03, -1.096e-03] + - [-1.071, -2.516e-04, -1.74e-04, -9.659e-05] + - [-0.1724, 5.621e-04, 3.887e-04, 2.155e-04] + - [-0.1727, 3.683e-04, 2.547e-04, 1.413e-04] + - [-0.06519, 3.285e-06, 1.65e-06, 2.404e-07] + note: |- + Reaction index: Chemkin #1823; RMG #10476 + PDep reaction: PDepNetwork #95 + Flux pairs: C5H5O3(1620), O(26); C5H5O3(1620), C5H5O2(1649); +- equation: C5H5O3(1765) <=> O(26) + C5H5O2(1649) # Reaction 1823 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.06, 1.975, -0.01751, -9.66e-03] + - [26.69, -7.162e-03, -4.918e-03, -2.69e-03] + - [-1.037, 1.436e-03, 9.738e-04, 5.193e-04] + - [-0.3793, 6.608e-03, 4.497e-03, 2.415e-03] + - [-0.3756, 6.139e-03, 4.176e-03, 2.241e-03] + - [-0.2103, 1.632e-03, 1.106e-03, 5.891e-04] + note: |- + Reaction index: Chemkin #1824; RMG #33316 + PDep reaction: PDepNetwork #375 + Flux pairs: C5H5O3(1765), O(26); C5H5O3(1765), C5H5O2(1649); +- equation: hydroperoxyl(17) + C5H5O(1326) <=> OH(18) + C5H5O2(1649) # Reaction 1824 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.38, -0.9871, -0.1383, 7.167e-03] + - [1.037, 0.9252, 0.04441, -0.03153] + - [8.846e-03, 0.138, 0.07515, 3.625e-03] + - [-0.1021, -0.07021, 0.01247, 0.01013] + - [-0.04141, -0.05214, -0.01266, 2.135e-03] + - [-7.187e-03, -0.01287, -8.82e-03, -1.485e-03] + note: |- + Reaction index: Chemkin #1825; RMG #48487 + PDep reaction: PDepNetwork #58 + Flux pairs: C5H5O(1326), C5H5O2(1649); hydroperoxyl(17), OH(18); +- equation: C5H5O3(1665) <=> O(26) + C5H5O2(1649) # Reaction 1825 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.64, 1.709, -0.1676, -0.06278] + - [17.62, 0.07669, 0.04291, 0.01434] + - [0.1228, 0.03086, 0.01849, 7.491e-03] + - [-0.07863, 0.05121, 0.02584, 6.443e-03] + - [-0.09944, 0.038, 0.01889, 4.461e-03] + - [-0.04893, 0.01224, 6.296e-03, 1.767e-03] + note: |- + Reaction index: Chemkin #1826; RMG #78611 + PDep reaction: PDepNetwork #957 + Flux pairs: C5H5O3(1665), O(26); C5H5O3(1665), C5H5O2(1649); +- equation: C5H6O3(1629) <=> OH(18) + C5H5O2(1649) # Reaction 1826 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.44, 1.658, -0.128, -0.0127] + - [20.41, 0.5361, 0.1896, 7.447e-03] + - [-1.921, -0.2821, -0.09642, 8.53e-04] + - [-0.9912, 0.07668, 0.03739, 0.01048] + - [0.07036, 0.04203, -1.611e-03, -0.01676] + - [-0.03482, -0.08751, -0.0258, 6.083e-03] + note: |- + Reaction index: Chemkin #1827; RMG #81705 + PDep reaction: PDepNetwork #928 + Flux pairs: C5H6O3(1629), OH(18); C5H6O3(1629), C5H5O2(1649); +- equation: C5H6O3(1630) <=> OH(18) + C5H5O2(1649) # Reaction 1827 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.592, 0.5027, -0.07184, 3.445e-03] + - [14.53, 0.741, -0.06096, -0.01116] + - [-0.7803, 0.3464, 0.01066, -0.01045] + - [-0.2944, 0.09021, 0.02266, -1.09e-03] + - [-0.08047, -5.037e-03, 8.854e-03, 2.637e-03] + - [-6.146e-03, -0.0165, -1.057e-03, 1.29e-03] + note: |- + Reaction index: Chemkin #1828; RMG #82020 + PDep reaction: PDepNetwork #970 + Flux pairs: C5H6O3(1630), OH(18); C5H6O3(1630), C5H5O2(1649); +- equation: C5H5O2(1649) <=> C5H5O2(3323) # Reaction 1828 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.49, 2.15, -0.1389, -0.04165] + - [2.618, 0.7194, 0.0215, 0.01784] + - [-0.3459, 0.3306, 0.03861, 8.499e-03] + - [-0.3096, 0.1588, 0.0316, -2.73e-03] + - [-0.1691, 0.05812, 0.01638, -4.451e-03] + - [-0.06919, 4.34e-03, 2.184e-03, 4.542e-04] + note: |- + Reaction index: Chemkin #1829; RMG #94134 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), C5H5O2(3323); +- equation: C5H5O2(1649) <=> C5H5O2(14491) # Reaction 1829 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.055, 0.6036, -0.3686, -0.08426] + - [2.601, 1.422, 0.06299, -1.456e-03] + - [-0.7617, 0.489, 0.1126, 9.714e-04] + - [-0.3846, 0.1356, 0.05386, 2.878e-03] + - [-0.06451, 0.01845, 0.01035, 1.096e-03] + - [0.03099, -0.01559, -6.099e-03, 1.944e-03] + note: |- + Reaction index: Chemkin #1830; RMG #94245 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), C5H5O2(14491); +- equation: C5H5O2(1649) <=> C5H5O2(14481) # Reaction 1830 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.351, 1.962, -0.221, -0.09098] + - [3.476, 0.919, 0.0366, 0.05525] + - [-0.4687, 0.3745, 0.06476, 0.01121] + - [-0.3482, 0.1436, 0.04315, -4.643e-03] + - [-0.1108, 0.04539, 0.01538, -3.706e-03] + - [-0.02078, 1.103e-03, -1.766e-03, 7.357e-04] + note: |- + Reaction index: Chemkin #1831; RMG #94246 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), C5H5O2(14481); +- equation: C5H5O2(1649) <=> C5H5O2(14579) # Reaction 1831 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.808, 0.6027, -0.3723, -0.08417] + - [3.143, 1.423, 0.06286, 1.759e-03] + - [-0.5801, 0.4864, 0.1137, 4.556e-03] + - [-0.3523, 0.1329, 0.05476, 5.919e-03] + - [-0.06623, 0.01754, 0.01165, 3.716e-03] + - [0.02733, -0.01479, -4.306e-03, 4.234e-03] + note: |- + Reaction index: Chemkin #1832; RMG #94118 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), C5H5O2(14579); +- equation: C5H5O2(3323) <=> O(26) + C5H5O(1326) # Reaction 1832 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.97, 1.938, -0.03696, -0.01504] + - [27.25, 0.01545, 8.03e-03, 2.247e-03] + - [-0.4162, 0.01059, 5.543e-03, 1.368e-03] + - [-0.4381, 9.645e-03, 6.479e-03, 3.31e-03] + - [-0.2815, 6.187e-03, 4.343e-03, 2.437e-03] + - [-0.1113, 2.278e-03, 1.489e-03, 7.512e-04] + note: |- + Reaction index: Chemkin #1833; RMG #93907 + PDep reaction: PDepNetwork #1019 + Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1326); +- equation: C5H5O2(14491) <=> O(26) + C5H5O(1326) # Reaction 1833 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-45.12, 1.947, -0.03645, -0.01974] + - [38.86, 0.01398, 0.01014, 6.008e-03] + - [-0.572, -9.428e-04, -2.297e-04, 2.363e-04] + - [-0.3342, 6.168e-03, 4.321e-03, 2.405e-03] + - [-0.1012, 6.879e-03, 4.645e-03, 2.438e-03] + - [5.256e-03, 3.058e-03, 1.963e-03, 9.303e-04] + note: |- + Reaction index: Chemkin #1834; RMG #93924 + PDep reaction: PDepNetwork #1023 + Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1326); +- equation: C5H5O2(14481) <=> O(26) + C5H5O(1326) # Reaction 1834 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.13, 1.953, -0.03223, -0.01752] + - [26.63, 0.0123, 8.726e-03, 5.002e-03] + - [-0.5761, -1.711e-03, -9.008e-04, -2.496e-04] + - [-0.4433, 5.22e-03, 3.64e-03, 2.02e-03] + - [-0.2135, 5.863e-03, 3.987e-03, 2.128e-03] + - [-0.06308, 2.626e-03, 1.726e-03, 8.638e-04] + note: |- + Reaction index: Chemkin #1835; RMG #93941 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1326); +- equation: C5H5O2(14579) <=> O(26) + C5H5O(1326) # Reaction 1835 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.2, 1.953, -0.03226, -0.01758] + - [39.04, 0.02673, 0.01858, 0.01038] + - [-0.03362, 7.249e-03, 5.134e-03, 2.959e-03] + - [-0.04783, 8.617e-03, 5.821e-03, 3.078e-03] + - [0.05657, 5.073e-03, 3.319e-03, 1.646e-03] + - [0.07324, -5.477e-04, -5.063e-04, -4.065e-04] + note: |- + Reaction index: Chemkin #1836; RMG #93958 + PDep reaction: PDepNetwork #1170 + Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1326); +- equation: C5H5O2(1649) <=> O(26) + C5H5O(1326) # Reaction 1836 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.95, 1.996, -2.325e-03, -1.181e-03] + - [23.51, -4.805e-03, -3.13e-03, -1.563e-03] + - [-0.3412, -1.577e-04, -2.388e-05, 5.758e-05] + - [-0.3808, 3.031e-03, 2.071e-03, 1.117e-03] + - [-0.1413, 3.061e-03, 2.029e-03, 1.037e-03] + - [7.108e-04, 1.171e-03, 7.195e-04, 3.138e-04] + note: |- + Reaction index: Chemkin #1837; RMG #94116 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1326); +- equation: C5H5O2(16623) <=> C5H5O2(3323) # Reaction 1837 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1013, 1.192, -0.4257, -0.05589] + - [6.746, 0.9381, 0.05258, -0.027] + - [-0.346, 0.2012, 0.0289, 0.025] + - [-0.1688, 0.07576, 9.284e-04, 7.916e-03] + - [-0.1244, 0.04121, 2.991e-03, -3.549e-03] + - [-0.09033, 0.01175, 4.051e-03, -6.912e-04] + note: |- + Reaction index: Chemkin #1838; RMG #94786 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), C5H5O2(3323); +- equation: C5H5O2(16623) <=> C5H5O2(14491) # Reaction 1838 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.3622, -0.4266, -0.6783, -0.1122] + - [6.959, 1.505, 0.03489, -0.03208] + - [-0.695, 0.3197, 0.07122, 0.02451] + - [-0.2526, 0.0514, 0.02865, 0.01192] + - [-0.03824, 6.619e-03, 0.01018, 1.2e-03] + - [1.761e-03, -1.93e-03, 1.888e-03, 6.135e-04] + note: |- + Reaction index: Chemkin #1839; RMG #94787 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), C5H5O2(14491); +- equation: C5H5O2(16623) <=> C5H5O2(14481) # Reaction 1839 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.089, 1.007, -0.5484, -0.1304] + - [7.84, 1.049, 5.384e-03, 9.254e-03] + - [-0.3857, 0.211, 0.02436, 0.03109] + - [-0.2127, 0.05698, 0.02055, 3.994e-03] + - [-0.09005, 0.02955, 0.01896, -2.444e-03] + - [-0.0577, 0.01235, 9.078e-03, 1.24e-03] + note: |- + Reaction index: Chemkin #1840; RMG #94788 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), C5H5O2(14481); +- equation: C5H5O2(16623) <=> C5H5O2(14579) # Reaction 1840 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.608, -0.4254, -0.6821, -0.113] + - [7.5, 1.506, 0.0336, -0.03016] + - [-0.5142, 0.3158, 0.07067, 0.02688] + - [-0.2215, 0.04678, 0.02815, 0.01395] + - [-0.04134, 3.583e-03, 0.01032, 3.11e-03] + - [-3.269e-03, -3.163e-03, 2.699e-03, 2.41e-03] + note: |- + Reaction index: Chemkin #1841; RMG #94789 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), C5H5O2(14579); +- equation: C5H5O2(1649) <=> C5H5O2(16623) # Reaction 1841 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.279, 1.795, -0.2005, -0.0595] + - [0.08371, 0.2723, 1.768e-03, 0.02037] + - [-0.2749, 0.1862, -2.689e-03, 0.01139] + - [-0.1664, 0.09987, -3.015e-03, 3.829e-03] + - [-0.07342, 0.03407, -4.126e-03, -5.091e-04] + - [-0.02931, 5.514e-03, -2.489e-03, -1.541e-03] + note: |- + Reaction index: Chemkin #1842; RMG #94132 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), C5H5O2(16623); +- equation: C5H5O2(1649) <=> O(26) + C5H5O(1347) # Reaction 1842 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.65, 1.998, -1.65e-03, -9.209e-04] + - [32.95, -1.445e-03, -9.938e-04, -5.469e-04] + - [-0.8155, 1.172e-03, 8.234e-04, 4.697e-04] + - [-0.4599, 5.992e-04, 4.201e-04, 2.387e-04] + - [-0.1735, 3.479e-04, 2.42e-04, 1.356e-04] + - [-0.05569, 5.223e-04, 3.605e-04, 1.994e-04] + note: |- + Reaction index: Chemkin #1843; RMG #94247 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1347); +- equation: C8H10O(1374) <=> C8H10O(8046) # Reaction 1843 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.09, 1.757, -0.5404, -7.358e-03] + - [25.55, 0.9811, 0.1057, -0.06467] + - [-0.2861, 0.2234, 0.05413, 1.394e-03] + - [-0.3087, 0.09933, 0.02221, 0.01251] + - [-0.2766, 0.0872, 0.01328, -4.73e-04] + - [-0.1947, 0.04464, 0.0126, -3.401e-03] + note: |- + Reaction index: Chemkin #1844; RMG #45040 + PDep reaction: PDepNetwork #302 + Flux pairs: C8H10O(1374), C8H10O(8046); +- equation: C8H10O(8046) <=> C8H10O(1397) # Reaction 1844 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.145, 1.321, -0.2899, -0.06552] + - [2.937, 1.074, 0.1082, 0.01417] + - [-0.7937, 0.2212, -0.02545, 6.311e-03] + - [-0.2623, 0.1651, -8.18e-03, 2.291e-04] + - [-0.1759, 0.1181, 7.174e-03, 1.013e-03] + - [-0.1403, 0.05131, 3.985e-03, -8.848e-04] + note: |- + Reaction index: Chemkin #1845; RMG #95143 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(1397); +- equation: C8H10O(8046) <=> C8H10O(8037) # Reaction 1845 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.42, 2.368, -9.194e-03, -0.08251] + - [2.921, 0.6718, 0.1, 0.07115] + - [-0.7368, 0.1803, -0.05902, 0.01456] + - [-0.3432, 0.1473, -0.02224, 2.11e-04] + - [-0.2317, 0.082, 8.751e-04, 4.074e-03] + - [-0.1366, 0.03095, -2.085e-03, 1.62e-04] + note: |- + Reaction index: Chemkin #1846; RMG #95086 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(8037); +- equation: C8H10O(8046) <=> C8H10O(1422) # Reaction 1846 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.522, 1.502, -0.4343, -1.724e-03] + - [12.65, 1.402, 0.05301, -0.0494] + - [-0.8904, 0.3368, 0.08495, -0.01609] + - [-0.4428, 0.02567, 0.04788, 0.01092] + - [-0.2062, 0.01044, 4.698e-03, 5.952e-03] + - [-0.114, 0.03029, -4.771e-03, -1.439e-03] + note: |- + Reaction index: Chemkin #1847; RMG #95145 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(1422); +- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8046) # Reaction 1847 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.86, -0.1518, -0.6594, -0.08587] + - [20.59, 1.687, 0.3179, -0.03821] + - [-0.5193, 0.1397, 0.1423, 0.03632] + - [-0.4111, -0.02979, 0.02377, 0.02529] + - [-0.2053, 0.0553, 7.771e-03, 1.171e-04] + - [-0.101, 0.05049, 0.01326, -2.129e-03] + note: |- + Reaction index: Chemkin #1848; RMG #47543 + PDep reaction: PDepNetwork #261 + Flux pairs: C2H4(103), C8H10O(8046); C6H6O(1445), C8H10O(8046); +- equation: C8H10O(1884) <=> C8H10O(8046) # Reaction 1848 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.902, 2.736, -0.2962, -0.01901] + - [-0.02353, 0.7671, 0.06357, -0.03511] + - [-0.2, 0.1711, 0.05229, -6.119e-03] + - [-0.2756, 0.05851, 0.03962, 0.01485] + - [-0.2409, 0.0427, 0.0199, 8.618e-03] + - [-0.1631, 0.01864, 9.516e-03, 9.99e-04] + note: |- + Reaction index: Chemkin #1849; RMG #47892 + PDep reaction: PDepNetwork #508 + Flux pairs: C8H10O(1884), C8H10O(8046); +- equation: C8H10O(8046) <=> C8H10O(1890) # Reaction 1849 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.395, -0.337, -0.2863, -0.05182] + - [3.952, 1.266, 0.08312, 0.03728] + - [-0.7411, 0.2676, -0.03918, 7.947e-03] + - [-0.3462, 0.1626, 0.01096, -6.285e-03] + - [-0.2243, 0.08796, 0.03249, -3.905e-03] + - [-0.161, 0.02397, 0.01613, -1.148e-03] + note: |- + Reaction index: Chemkin #1850; RMG #95146 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(1890); +- equation: C8H10O(8046) <=> C8H10O(8367) # Reaction 1850 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.185, 1.128, -0.3115, -0.06208] + - [3.116, 0.9089, 0.1372, 0.02163] + - [-0.6746, 0.08494, -8.577e-03, 0.0225] + - [-0.1846, 0.09312, -7.051e-03, 9.917e-03] + - [-0.1329, 0.09743, 1.352e-03, 6.854e-03] + - [-0.1233, 0.0563, -4.258e-03, 2.058e-03] + note: |- + Reaction index: Chemkin #1851; RMG #95148 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(8367); +- equation: C8H10O(8046) <=> C8H10O(8231) # Reaction 1851 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.137, 2.915, -0.2541, -0.08476] + - [2.9, 0.6628, 0.2303, -7.933e-03] + - [-0.5894, -0.05299, 0.04844, 0.01599] + - [-0.2348, 7.473e-03, 0.02001, 0.01418] + - [-0.1938, 0.04197, 0.01158, 0.0136] + - [-0.1279, 0.02381, -4.192e-03, 8.634e-03] + note: |- + Reaction index: Chemkin #1852; RMG #95147 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(8231); +- equation: C5H5O2(16623) <=> O(26) + C5H5O(1326) # Reaction 1852 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.6, 1.881, -0.07593, -0.0362] + - [27.8, -0.04211, -0.02298, -7.232e-03] + - [-0.2807, -0.05507, -0.03174, -0.01176] + - [-0.2693, -0.02022, -0.01062, -2.925e-03] + - [-0.1482, 1.483e-03, 2.253e-03, 2.204e-03] + - [-0.05982, 8.852e-03, 6.019e-03, 3.091e-03] + note: |- + Reaction index: Chemkin #1853; RMG #94790 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1326); +- equation: C5H5O2(16623) <=> O(26) + C5H5O(1347) # Reaction 1853 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.96, 1.965, -0.02258, -0.01109] + - [41.01, -0.05264, -0.0341, -0.01661] + - [-0.7317, -0.02893, -0.01843, -8.664e-03] + - [-0.5877, -0.01552, -9.555e-03, -4.148e-03] + - [-0.3282, -4.481e-03, -2.423e-03, -6.925e-04] + - [-0.1552, 4.102e-03, 2.963e-03, 1.746e-03] + note: |- + Reaction index: Chemkin #1854; RMG #94791 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1347); +- equation: O2(16) + C5H5O2(16623) <=> C5H5O4(16667) # Reaction 1854 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.25, 1.205, -0.1821, -1.549e-05] + - [-1.128, 0.766, 0.1026, -0.03827] + - [-0.2992, 0.05403, 0.06187, 0.01455] + - [-0.03914, -0.04583, 5.555e-04, 0.01059] + - [-0.02374, -0.01028, -4.345e-03, 1.47e-03] + - [-0.0346, 3.33e-03, 1.843e-03, 7.116e-04] + note: |- + Reaction index: Chemkin #1855; RMG #95013 + PDep reaction: PDepNetwork #1237 + Flux pairs: O2(16), C5H5O4(16667); C5H5O2(16623), C5H5O4(16667); +- equation: C8H10O(8046) <=> C8H10O(4557) # Reaction 1855 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.2376, 3.42, -0.09849, -8.039e-03] + - [3.013, 0.5946, 0.0934, -1.299e-03] + - [-0.434, -0.03055, 0.01289, 5.588e-03] + - [-3.483e-03, -0.04341, -9.262e-03, 1.059e-03] + - [-4.951e-03, -2.278e-03, -7.027e-03, 6.653e-04] + - [-0.03182, 0.01209, -4.462e-03, 1.485e-04] + note: |- + Reaction index: Chemkin #1856; RMG #95033 + PDep reaction: PDepNetwork #1239 + Flux pairs: C8H10O(8046), C8H10O(4557); +- equation: C6H8O(1809) <=> R1_44(40) + CdCCdCCJdO(406) # Reaction 1856 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.23, 0.5536, -0.4204, -0.05625] + - [30.24, 0.6721, 0.03784, -0.01695] + - [-0.3314, 0.01523, 0.03343, -1.721e-03] + - [-0.2864, -0.05815, 8.738e-03, 9.286e-03] + - [-0.1922, -0.02054, -2.642e-03, 5.759e-03] + - [-0.1253, 9.458e-03, -8.359e-04, 1.743e-04] + note: |- + Reaction index: Chemkin #1857; RMG #95910 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), CdCCdCCJdO(406); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(7194) # Reaction 1857 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.24, -1.201, -0.3859, -0.01987] + - [0.2694, 1.198, -0.02841, -0.02158] + - [-0.4294, 0.3543, -8.82e-04, -0.01713] + - [-0.3319, 0.05707, 4.961e-03, -2.85e-03] + - [-0.1442, -9.713e-03, 5.994e-03, 1.101e-03] + - [-0.03782, -0.01105, 3.62e-03, 9.262e-04] + note: |- + Reaction index: Chemkin #1858; RMG #39957 + PDep reaction: PDepNetwork #230 + Flux pairs: R1_44(40), C6H8O(7194); C5H5O(1326), C6H8O(7194); +- equation: C6H8O(4572) <=> C6H8O(7194) # Reaction 1858 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.71, 0.02721, -0.2947, -8.595e-03] + - [2.592, 1.514, -0.1149, -0.06897] + - [-0.5428, 0.4879, 0.02262, 0.01664] + - [-0.5162, 0.1167, 5.612e-05, -0.01077] + - [-0.2159, 0.05284, 0.03262, 1.688e-04] + - [-0.06775, 0.01501, 0.01747, 6.526e-03] + note: |- + Reaction index: Chemkin #1859; RMG #39987 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(7194); +- equation: C6H8O(5069) <=> C6H8O(7194) # Reaction 1859 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.505, -0.2593, -0.1922, 0.01869] + - [6.024, 1.147, -0.2395, -0.09225] + - [-0.09392, 0.5486, 0.06792, 9.541e-03] + - [-0.4342, 0.11, 3.394e-03, 0.01125] + - [-0.2939, 0.04844, 6.051e-03, -0.01162] + - [-0.1213, 0.03483, 0.02488, 2.192e-03] + note: |- + Reaction index: Chemkin #1860; RMG #40017 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(7194); +- equation: C6H8O(4568) <=> C6H8O(7194) # Reaction 1860 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.739, -0.2532, -0.1957, 0.01829] + - [5.759, 1.158, -0.236, -0.09247] + - [-0.08187, 0.5461, 0.06762, 0.01067] + - [-0.4562, 0.1087, 2.132e-03, 0.0103] + - [-0.2975, 0.04931, 7.084e-03, -0.01154] + - [-0.1156, 0.03451, 0.02514, 2.61e-03] + note: |- + Reaction index: Chemkin #1861; RMG #40047 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(7194); +- equation: C6H8O(3458) <=> C6H8O(7194) # Reaction 1861 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.025, -0.7676, -0.2589, 4.897e-04] + - [14.54, 1.216, -0.1053, -0.04878] + - [-0.5971, 0.3628, 7.857e-03, -5.35e-03] + - [-0.3467, 0.1251, 4.498e-03, 3.399e-03] + - [-0.116, 0.07107, 0.01153, -2.119e-03] + - [-0.03278, 0.03473, 0.0158, -1.191e-03] + note: |- + Reaction index: Chemkin #1862; RMG #40077 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), C6H8O(7194); +- equation: C6H8O(5080) <=> C6H8O(7194) # Reaction 1862 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.109, 0.692, -0.1583, 9.847e-03] + - [4.051, 0.8119, -0.09055, -0.0308] + - [-0.4099, 0.3151, 0.0108, -0.0143] + - [-0.2133, 0.1206, 0.01372, 1.126e-03] + - [-0.1381, 0.0729, 4.518e-03, 1.628e-03] + - [-0.09439, 0.04853, 4.556e-03, -7.807e-04] + note: |- + Reaction index: Chemkin #1863; RMG #40283 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(7194); +- equation: C6H8O(7194) <=> C6H8O(4569) # Reaction 1863 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.4, -1.185, 0.05541, 0.0817] + - [20.3, 2.039, 0.1192, -0.01427] + - [-0.822, -0.1451, -0.2606, -0.01282] + - [-0.7885, -0.2373, -0.07667, 0.05515] + - [-0.2036, 0.1045, 0.05418, -1.74e-03] + - [-0.04965, 0.01486, -0.06252, -0.06809] + note: |- + Reaction index: Chemkin #1864; RMG #96369 + PDep reaction: PDepNetwork #1276 + Flux pairs: C6H8O(7194), C6H8O(4569); +- equation: C6H8O(3457) <=> C6H8O(7194) # Reaction 1864 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.433, -1.41, -0.1487, 0.07169] + - [15.33, 1.848, 0.1961, 0.1087] + - [-0.3877, 0.4385, -0.05014, -0.0238] + - [-0.5821, -0.09057, -0.1271, -0.07505] + - [-0.2847, -0.07364, -0.04184, -0.02015] + - [-0.05628, 0.0446, 0.03365, 0.01628] + note: |- + Reaction index: Chemkin #1865; RMG #46218 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(7194); +- equation: C6H8O(1809) <=> C6H8O(7194) # Reaction 1865 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.767, 0.05296, -0.1745, -0.05917] + - [17.23, 0.6025, 1.011e-03, 0.01866] + - [-0.144, 0.2996, -0.05016, -9.447e-03] + - [-0.2117, 0.1803, -3.925e-03, -6.856e-03] + - [-0.1677, 0.07954, 0.01489, -1.361e-05] + - [-0.0964, 0.01833, 8.695e-03, 2.191e-03] + note: |- + Reaction index: Chemkin #1866; RMG #76926 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), C6H8O(7194); +- equation: C6H8O(1955) <=> C6H8O(7194) # Reaction 1866 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.535, 1.201, 0.08835, -0.08354] + - [14.03, -0.0932, 0.07224, 0.09003] + - [-0.2395, 0.1796, -0.09003, 0.01359] + - [-0.3063, 0.2311, -0.02409, -0.01796] + - [-0.2304, 0.1224, 0.01827, -9.71e-03] + - [-0.1155, 0.02763, 0.01602, 1.414e-03] + note: |- + Reaction index: Chemkin #1867; RMG #78152 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), C6H8O(7194); +- equation: C6H8O(5930) <=> C6H8O(7194) # Reaction 1867 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.78, 1.103, -0.4861, -0.08155] + - [20.23, 0.5467, 0.1267, 0.03063] + - [-3.878, 0.2421, 0.1126, 0.03597] + - [-0.9751, -0.3014, -0.06779, -7.648e-04] + - [-0.2243, -0.2356, -0.05461, -0.01137] + - [-2.436e-04, -0.06245, -0.01518, -6.866e-03] + note: |- + Reaction index: Chemkin #1868; RMG #79330 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(7194); +- equation: C6H8O(8620) <=> C6H8O(7194) # Reaction 1868 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.17, 2.97, -0.4666, -0.09528] + - [12.82, 0.3721, 0.1508, 0.01793] + - [-3.824, 0.1917, 0.108, 0.03946] + - [-1.049, -0.2824, -0.09617, 7.851e-03] + - [-0.2599, -0.2003, -0.08195, -7.094e-03] + - [1.695e-03, -0.03716, -0.02494, -0.01009] + note: |- + Reaction index: Chemkin #1869; RMG #80438 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(7194); +- equation: C6H8O(6376) <=> C6H8O(7194) # Reaction 1869 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.45, 3.003, -0.4538, -0.09451] + - [10.38, 0.4148, 0.1667, 0.0182] + - [-4.066, 0.2106, 0.1142, 0.03875] + - [-1.033, -0.2687, -0.09173, 7.443e-03] + - [-0.2611, -0.1893, -0.07812, -7.108e-03] + - [-0.02554, -0.03405, -0.02301, -9.24e-03] + note: |- + Reaction index: Chemkin #1870; RMG #80870 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(7194); +- equation: C6H8O(8883) <=> C6H8O(7194) # Reaction 1870 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.19, 2.962, -0.4695, -0.09543] + - [13.74, 0.3621, 0.1472, 0.01789] + - [-3.699, 0.1872, 0.1065, 0.03963] + - [-1.021, -0.2855, -0.0972, 7.927e-03] + - [-0.2949, -0.2027, -0.08279, -7.111e-03] + - [-0.03323, -0.03765, -0.0253, -0.01031] + note: |- + Reaction index: Chemkin #1871; RMG #81371 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(7194); +- equation: C6H8O(7194) <=> C6H8O(7508) # Reaction 1871 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.73, 1.596, 0.02441, 0.1138] + - [26.11, 1.895, -0.01629, -0.1144] + - [-1.718, -0.3773, -0.09247, 0.09864] + - [-0.6623, -0.05211, 0.03517, 0.02598] + - [-0.1418, -0.0171, -0.07832, -0.06342] + - [-0.03103, 7.259e-03, -0.01057, -3.439e-04] + note: |- + Reaction index: Chemkin #1872; RMG #96419 + PDep reaction: PDepNetwork #1276 + Flux pairs: C6H8O(7194), C6H8O(7508); +- equation: C6H8O(7194) <=> R1_44(40) + C5H5O(1347) # Reaction 1872 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.28, 1.906, -0.05304, -0.01951] + - [33.5, 5.319e-04, 1.709e-03, 1.935e-03] + - [-1.862, 0.1243, 0.0664, 0.02139] + - [-0.7109, 0.01738, 8.981e-03, 2.598e-03] + - [-0.08018, -0.06281, -0.03017, -6.699e-03] + - [0.04212, -0.01985, -0.01007, -2.813e-03] + note: |- + Reaction index: Chemkin #1873; RMG #96427 + PDep reaction: PDepNetwork #1276 + Flux pairs: C6H8O(7194), R1_44(40); C6H8O(7194), C5H5O(1347); +- equation: C6H8O(7194) <=> H_rad(19) + C6H7O(1786) # Reaction 1873 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.79, 1.657, -0.1815, -0.05915] + - [25.74, 0.2122, 0.1256, 0.05068] + - [-3.277, 0.2197, 0.09313, 0.01367] + - [-0.9585, -0.0759, -0.03415, -6.08e-03] + - [-0.2292, -0.09434, -0.02938, 4.655e-03] + - [-0.05223, 0.01201, -4.531e-04, -4.658e-03] + note: |- + Reaction index: Chemkin #1874; RMG #96428 + PDep reaction: PDepNetwork #1276 + Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1786); +- equation: C6H8O(7194) <=> H_rad(19) + C6H7O(1325) # Reaction 1874 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.04, 1.785, -0.1209, -0.04438] + - [27.73, 0.1769, 0.1047, 0.04223] + - [-2.726, 0.1015, 0.04461, 7.44e-03] + - [-0.9868, -0.03704, -0.01716, -3.506e-03] + - [-0.2632, -0.0451, -0.01619, 4.629e-04] + - [-0.02821, 1.911e-03, -3.371e-03, -4.245e-03] + note: |- + Reaction index: Chemkin #1875; RMG #96429 + PDep reaction: PDepNetwork #1276 + Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1325); +- equation: C6H8O(7194) <=> H_rad(19) + C6H7O(1777) # Reaction 1875 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.04, 1.531, -0.2529, -0.08529] + - [26.42, 0.2733, 0.1545, 0.05638] + - [-3.52, 0.1677, 0.07014, 0.01206] + - [-1.072, -0.1266, -0.05539, -8.238e-03] + - [-0.3597, -0.0998, -0.03657, -3.7e-04] + - [-0.09779, -0.01023, -0.01115, -6.016e-03] + note: |- + Reaction index: Chemkin #1876; RMG #96430 + PDep reaction: PDepNetwork #1276 + Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1777); +- equation: O2(16) + C5H6O3(1630) <=> OH(18) + C5H5O4(14916) # Reaction 1876 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.085, -1.573e-06, -1.097e-06, -6.195e-07] + - [9.499, -3.668e-07, -2.56e-07, -1.445e-07] + - [0.1446, -4.481e-07, -3.127e-07, -1.765e-07] + - [0.05005, -2.249e-07, -1.57e-07, -8.861e-08] + - [0.02314, -1.329e-07, -9.274e-08, -5.235e-08] + - [0.01089, -7.465e-08, -5.209e-08, -2.941e-08] + note: |- + Reaction index: Chemkin #1877; RMG #84072 + PDep reaction: PDepNetwork #974 + Flux pairs: C5H6O3(1630), C5H5O4(14916); O2(16), OH(18); +- equation: O2(16) + C5H5O2(16623) <=> C5H5O4(14916) # Reaction 1877 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.912, 1.224, -0.1598, -1.322e-03] + - [-0.9492, 0.8427, 0.1062, -0.02966] + - [-0.3608, 7.362e-03, 0.07145, 0.02277] + - [-0.0957, -0.06432, -6.826e-03, 0.01137] + - [-0.05156, -0.01297, -0.01005, -1.735e-03] + - [-0.02943, -6.469e-04, -2.155e-03, -1.628e-03] + note: |- + Reaction index: Chemkin #1878; RMG #95016 + PDep reaction: PDepNetwork #1237 + Flux pairs: O2(16), C5H5O4(14916); C5H5O2(16623), C5H5O4(14916); +- equation: C5H5O4(14916) <=> C5H5O4(16667) # Reaction 1878 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.91, 3.962, -0.02586, -0.01399] + - [23.97, 0.01972, 0.01306, 6.636e-03] + - [-1.693, -5.233e-03, -3.318e-03, -1.523e-03] + - [-0.3362, -3.714e-04, -3.059e-04, -2.19e-04] + - [-0.2608, 4.305e-03, 2.93e-03, 1.573e-03] + - [-0.1845, 2.402e-03, 1.684e-03, 9.591e-04] + note: |- + Reaction index: Chemkin #1879; RMG #97172 + PDep reaction: PDepNetwork #1283 + Flux pairs: C5H5O4(14916), C5H5O4(16667); +- equation: O2(16) + C8H11O(14) <=> C8H11O3(15) # Reaction 1879 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.72, 1.841, -0.0993, -0.04456] + - [-0.4542, 0.1009, 0.05904, 0.02261] + - [-0.1226, -1.511e-03, 1.764e-03, 3.387e-03] + - [-0.1675, 0.03105, 0.01825, 7.127e-03] + - [-0.1168, 0.01818, 0.01138, 5.093e-03] + - [-0.02891, -1.201e-03, -3.647e-04, 2.394e-04] + note: |- + Reaction index: Chemkin #1880; RMG #96912 + PDep reaction: PDepNetwork #1281 + Flux pairs: O2(16), C8H11O3(15); C8H11O(14), C8H11O3(15); +- equation: H2O2(28) + NC3H7O2(178) <=> hydroperoxyl(17) + NC3H7O2H(179) # Reaction 1880 + rate-constant: {A: 0.184, b: 3.96, Ea: 6.63} + note: |- + Reaction index: Chemkin #1881; RMG #96946 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2O2(28), hydroperoxyl(17); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2847) # Reaction 1881 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1882; RMG #96977 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R +- equation: hydroperoxyl(17) + C8H11O2(3480) <=> O2(16) + C8H12O2(2847) # Reaction 1882 + rate-constant: {A: 2.998541e-04, b: 4.539, Ea: 18.834} + note: |- + Reaction index: Chemkin #1883; RMG #20324 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(3480), C8H12O2(2847); + Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C8H12O2(2847) <=> H_rad(19) + C8H11O2(3480) # Reaction 1883 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.17, 0.5499, -7.753e-03, 0.01969] + - [18.77, 0.6563, -0.06572, 8.479e-03] + - [-0.7411, 0.3922, -0.01516, -0.02002] + - [-0.4766, 0.1729, 0.01005, -0.01192] + - [-0.2964, 0.06029, 0.01627, -3.194e-03] + - [-0.1605, 7.014e-03, 0.01249, 1.03e-03] + note: |- + Reaction index: Chemkin #1884; RMG #20360 + PDep reaction: PDepNetwork #232 + Flux pairs: C8H12O2(2847), H_rad(19); C8H12O2(2847), C8H11O2(3480); +- equation: C8H12O2(2871) <=> H_rad(19) + C8H11O2(3480) # Reaction 1884 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.58, 0.1794, -0.2114, -0.04578] + - [18.08, 0.8076, 2.161e-03, 0.01909] + - [-0.8145, 0.3846, -7.951e-03, -0.01151] + - [-0.518, 0.2158, 0.03361, -7.942e-03] + - [-0.2851, 0.08613, 0.03198, 7.879e-04] + - [-0.1492, 6.718e-03, 0.01401, 2.495e-03] + note: |- + Reaction index: Chemkin #1885; RMG #20612 + PDep reaction: PDepNetwork #233 + Flux pairs: C8H12O2(2871), H_rad(19); C8H12O2(2871), C8H11O2(3480); +- equation: C8H12O2(3210) <=> H_rad(19) + C8H11O2(3480) # Reaction 1885 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.16, -0.6982, -0.301, -0.05633] + - [18.21, 0.8115, 0.2456, 0.01822] + - [-0.3794, -0.04422, 9.083e-03, 0.03376] + - [-0.2745, 0.01366, -0.01643, 5.187e-03] + - [-0.1864, 0.04948, 2.555e-03, 9.899e-04] + - [-0.1284, 0.02021, -5.273e-04, 1.368e-03] + note: |- + Reaction index: Chemkin #1886; RMG #20840 + PDep reaction: PDepNetwork #219 + Flux pairs: C8H12O2(3210), H_rad(19); C8H12O2(3210), C8H11O2(3480); +- equation: C8H11O2(3480) + PB8(20) <=> 2BF(1) + C8H12O2(2847) # Reaction 1886 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 2.354} + note: |- + Reaction index: Chemkin #1887; RMG #21410 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: C8H11O2(3480) + PB9(21) <=> 2BF(1) + C8H12O2(2847) # Reaction 1887 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.761} + note: |- + Reaction index: Chemkin #1888; RMG #21417 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); PB9(21), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O2(3480) + PB10(22) <=> 2BF(1) + C8H12O2(2847) # Reaction 1888 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.876} + note: |- + Reaction index: Chemkin #1889; RMG #21424 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); PB10(22), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O2(3480) + C8H13O(1335) <=> 2BF(1) + C8H12O2(2847) # Reaction 1889 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1890; RMG #21431 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); C8H13O(1335), 2BF(1); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C8H12O2(3189) <=> H_rad(19) + C8H11O2(3480) # Reaction 1890 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.564, 1.266, -0.2975, -0.05731] + - [5.132, 0.7807, 0.2586, 0.0137] + - [-0.7193, -0.0719, 0.02443, 0.03188] + - [-0.3303, -0.01633, -6.362e-03, 4.648e-03] + - [-0.1783, 0.02572, 8.667e-03, 4.96e-04] + - [-0.1184, 3.584e-03, 3.346e-03, 1.218e-03] + note: |- + Reaction index: Chemkin #1891; RMG #22768 + PDep reaction: PDepNetwork #238 + Flux pairs: C8H12O2(3189), H_rad(19); C8H12O2(3189), C8H11O2(3480); +- equation: C8H12O2(3601) <=> H_rad(19) + C8H11O2(3480) # Reaction 1891 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.553, 1.166, -0.3239, -0.05578] + - [9.48, 0.8088, 0.2462, 1.945e-03] + - [-0.6802, -0.01509, 0.04608, 0.03117] + - [-0.4028, -9.741e-03, 1.926e-03, 8.843e-03] + - [-0.2594, 0.01678, 6.096e-03, 1.451e-03] + - [-0.1415, -9.916e-04, 1.445e-03, 9.905e-04] + note: |- + Reaction index: Chemkin #1892; RMG #23048 + PDep reaction: PDepNetwork #239 + Flux pairs: C8H12O2(3601), H_rad(19); C8H12O2(3601), C8H11O2(3480); +- equation: C8H12O2(3525) <=> H_rad(19) + C8H11O2(3480) # Reaction 1892 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.6, -1.048, -0.3821, -0.03215] + - [19.12, 1.583, -0.05202, -0.03184] + - [-0.7298, 0.5167, 0.03593, -0.02577] + - [-0.3476, 0.1362, 0.05027, 7.878e-03] + - [-0.182, 0.03498, 0.02203, 9.685e-03] + - [-0.1528, 0.01344, 7.442e-03, -1.067e-03] + note: |- + Reaction index: Chemkin #1893; RMG #24323 + PDep reaction: PDepNetwork #270 + Flux pairs: C8H12O2(3525), H_rad(19); C8H12O2(3525), C8H11O2(3480); +- equation: C8H12O2(4192) <=> H_rad(19) + C8H11O2(3480) # Reaction 1893 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.41, -1.726, -0.6079, -0.01152] + - [18.75, 1.906, 0.04199, -0.02094] + - [-0.9561, 0.2103, 0.03716, -2.57e-03] + - [-0.4734, -0.06336, 0.03157, 3.729e-03] + - [-0.1853, -0.0157, 0.01237, 9.337e-03] + - [-0.1003, 0.02547, -4.822e-03, 3.096e-03] + note: |- + Reaction index: Chemkin #1894; RMG #25580 + PDep reaction: PDepNetwork #274 + Flux pairs: C8H12O2(4192), H_rad(19); C8H12O2(4192), C8H11O2(3480); +- equation: hydroperoxyl(17) + C8H12O2(2847) <=> H2O2(28) + C8H11O2(3480) # Reaction 1894 + rate-constant: {A: 4486.829, b: 2.72, Ea: 5.911} + note: |- + Reaction index: Chemkin #1895; RMG #35172 + Template reaction: H_Abstraction + Flux pairs: hydroperoxyl(17), H2O2(28); C8H12O2(2847), C8H11O2(3480); + Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847) # Reaction 1895 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 6.018} + note: |- + Reaction index: Chemkin #1896; RMG #35564 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_3(8), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847) # Reaction 1896 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.118} + note: |- + Reaction index: Chemkin #1897; RMG #35571 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1422); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847) # Reaction 1897 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.73} + note: |- + Reaction index: Chemkin #1898; RMG #35975 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_0(2), C8H10O(1374); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847) # Reaction 1898 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 11.717} + note: |- + Reaction index: Chemkin #1899; RMG #35979 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1374); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2847) + C8H12O2(2847) # Reaction 1899 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1900; RMG #42656 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2847); + Estimated from node Root_Ext-1R!H-R +- equation: C2H5(127) + C8H11O2(3480) <=> C2H4(103) + C8H12O2(2847) # Reaction 1900 + rate-constant: {A: 7.23e+13, b: 0.0, Ea: 3.158} + note: |- + Reaction index: Chemkin #1901; RMG #48930 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); C2H5(127), C2H4(103); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847) # Reaction 1901 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.92} + note: |- + Reaction index: Chemkin #1902; RMG #49034 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847) # Reaction 1902 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.634} + note: |- + Reaction index: Chemkin #1903; RMG #49035 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1397); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(175) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847) # Reaction 1903 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.594} + note: |- + Reaction index: Chemkin #1904; RMG #51808 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); NC3H7(175), C3H6(177); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(176) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847) # Reaction 1904 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 11.568} + note: |- + Reaction index: Chemkin #1905; RMG #51815 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C8H12O2(2847); IC3H7(176), C3H6(177); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: CO(108) + C7H12O(3335) <=> H_rad(19) + C8H11O2(3480) # Reaction 1905 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.06, -2.032, -0.1466, -0.04697] + - [26.24, 0.5148, 0.074, 0.05386] + - [9.172e-04, 0.1965, -0.05648, -2.999e-03] + - [-0.4754, 0.1774, -0.01176, -2.513e-03] + - [-0.2528, 0.1082, 2.4e-03, -2.887e-03] + - [-0.05135, 0.04853, 2.027e-03, -4.564e-03] + note: |- + Reaction index: Chemkin #1906; RMG #57367 + PDep reaction: PDepNetwork #760 + Flux pairs: C7H12O(3335), C8H11O2(3480); CO(108), H_rad(19); +- equation: H2O(27) + C8H10O(1422) <=> H_rad(19) + C8H11O2(3480) # Reaction 1906 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.31, -1.213, -0.3855, -0.06096] + - [22.38, 1.097, 0.224, -8.552e-03] + - [-0.2539, -0.03166, 0.04455, 9.736e-03] + - [-0.4046, -0.07183, 0.01282, 0.02231] + - [-0.2302, 7.847e-03, -1.652e-03, 6.949e-03] + - [-0.1061, 0.03354, 2.936e-03, -4.449e-03] + note: |- + Reaction index: Chemkin #1907; RMG #62480 + PDep reaction: PDepNetwork #798 + Flux pairs: C8H10O(1422), C8H11O2(3480); H2O(27), H_rad(19); +- equation: C7H13O(10279) + C8H11O2(3480) <=> C7H12O(3335) + C8H12O2(2847) # Reaction 1907 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 5.258} + note: |- + Reaction index: Chemkin #1908; RMG #66603 + Template reaction: Disproportionation + Flux pairs: C8H11O2(3480), C7H12O(3335); C7H13O(10279), C8H12O2(2847); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C8H12O2(3499) <=> H_rad(19) + C8H11O2(3480) # Reaction 1908 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.32, -0.5237, -0.374, -0.04713] + - [19.38, 1.15, 0.129, 0.02848] + - [-0.5495, 0.1739, -0.05068, 0.03457] + - [-0.3665, 0.09622, -0.0274, -2.23e-03] + - [-0.2034, 0.0485, 0.01865, -8.21e-03] + - [-0.1205, -6.742e-03, 0.01912, -3.592e-03] + note: |- + Reaction index: Chemkin #1909; RMG #90874 + PDep reaction: PDepNetwork #1175 + Flux pairs: C8H12O2(3499), H_rad(19); C8H12O2(3499), C8H11O2(3480); +- equation: O2(16) + C8H11O(14) <=> O(26) + C8H11O2(3480) # Reaction 1909 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.61, -0.1518, -0.09492, -0.04287] + - [0.04116, 0.1037, 0.06097, 0.02362] + - [-7.93e-03, -4.344e-03, 9.615e-05, 2.757e-03] + - [0.01493, 0.02738, 0.01618, 6.421e-03] + - [8.847e-03, 0.01599, 0.01016, 4.69e-03] + - [-1.153e-03, -1.51e-03, -5.883e-04, 1.105e-04] + note: |- + Reaction index: Chemkin #1910; RMG #96914 + PDep reaction: PDepNetwork #1281 + Flux pairs: C8H11O(14), C8H11O2(3480); O2(16), O(26); +- equation: C8H11O3(15) <=> O(26) + C8H11O2(3480) # Reaction 1910 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.34, 0.9033, -0.1468, -2.094e-04] + - [2.889, 0.9385, -0.01045, -0.0386] + - [-0.3764, 0.17, 0.09452, -1.948e-03] + - [-0.1388, -0.01178, 0.04265, 0.01636] + - [-0.06903, -0.01007, 7.804e-03, 9.062e-03] + - [-0.02389, -0.01206, -1.973e-03, 3.343e-03] + note: |- + Reaction index: Chemkin #1911; RMG #96928 + PDep reaction: PDepNetwork #1282 + Flux pairs: C8H11O3(15), O(26); C8H11O3(15), C8H11O2(3480); +- equation: 2BF_radical_2(6) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1911 + rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} + note: |- + Reaction index: Chemkin #1912; RMG #97322 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_2(6), 2BF(1); + Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: 2BF_radical_1(4) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1912 + rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} + note: |- + Reaction index: Chemkin #1913; RMG #97323 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_1(4), 2BF(1); + Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1913 + rate-constant: {A: 7.856017e-11, b: 6.375, Ea: -0.46} + note: |- + Reaction index: Chemkin #1914; RMG #97324 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_3(8), 2BF(1); + Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: 2BF_radical_0(2) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1914 + rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} + note: |- + Reaction index: Chemkin #1915; RMG #97325 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_0(2), 2BF(1); + Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: C8H11O(10) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1915 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1916; RMG #97326 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(10), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] + Euclidian distance = 2.8284271247461903 + family: H_Abstraction +- equation: C8H11O(12) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1916 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1917; RMG #97327 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(12), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] + Euclidian distance = 2.8284271247461903 + family: H_Abstraction +- equation: C8H11O(14) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1917 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1918; RMG #97328 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(14), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: H_rad(19) + C8H13O2(2658) <=> H2(23) + C8H12O2(2847) # Reaction 1918 + rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1919; RMG #98009 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +- equation: C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2871) + C8H12O2(2847) # Reaction 1919 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 4.373} + note: |- + Reaction index: Chemkin #1920; RMG #98231 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2871); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2871) # Reaction 1920 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1921; RMG #98723 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2658), C8H12O2(2871); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O2(3480) <=> O(26) + C8H11O(14) # Reaction 1921 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-55.87, 1.982, -0.01167, -5.637e-03] + - [51.53, -0.03207, -0.02057, -9.853e-03] + - [0.03545, -0.02158, -0.01364, -6.335e-03] + - [-0.1433, -9.522e-03, -5.746e-03, -2.393e-03] + - [-0.137, -1.463e-04, 2.904e-04, 5.145e-04] + - [-0.118, 4.76e-03, 3.327e-03, 1.853e-03] + note: |- + Reaction index: Chemkin #1922; RMG #100963 + PDep reaction: PDepNetwork #1284 + Flux pairs: C8H11O2(3480), O(26); C8H11O2(3480), C8H11O(14); +- equation: O2(16) + C6H7O(1786) <=> C6H7O3(1957) # Reaction 1922 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.86, 1.432, -0.1385, -8.656e-03] + - [-1.588, 0.6544, 0.1306, -5.111e-03] + - [-0.3017, -0.03942, 0.02294, 0.01348] + - [6.244e-03, -0.04544, -0.01375, 1.289e-04] + - [-0.01178, -3.913e-03, -3.182e-03, -8.745e-04] + - [-0.03557, 5.334e-05, 5.069e-04, 3.394e-04] + note: |- + Reaction index: Chemkin #1923; RMG #11584 + PDep reaction: PDepNetwork #101 + Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); +- equation: O2(16) + C6H7O(1786) <=> C6H7O3(1957) # Reaction 1923 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.99, -0.01334, -8.733e-03, -4.426e-03] + - [21.65, 3.794e-03, 1.89e-03, 4.332e-04] + - [-1.23, 1.215e-03, 1.171e-03, 9.108e-04] + - [-0.3344, 2.284e-03, 1.407e-03, 6.44e-04] + - [-0.1274, -2.299e-04, -1.171e-04, -3.591e-05] + - [-0.04921, -6.552e-04, -4.447e-04, -2.367e-04] + note: |- + Reaction index: Chemkin #1924; RMG #20565 + PDep reaction: PDepNetwork #102 + Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); +- equation: hydroperoxyl(17) + C6H6O(1445) <=> C6H7O3(1957) # Reaction 1924 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.5, 1.63, -0.2044, -0.06862] + - [11.44, 0.1212, 0.06073, 0.01447] + - [0.9444, 0.05712, 0.03145, 9.987e-03] + - [0.2015, 0.07746, 0.03729, 7.587e-03] + - [-0.06734, 0.03735, 0.01918, 5.078e-03] + - [-0.09286, -6.35e-04, 1.695e-03, 2.382e-03] + note: |- + Reaction index: Chemkin #1925; RMG #89403 + PDep reaction: PDepNetwork #318 + Flux pairs: hydroperoxyl(17), C6H7O3(1957); C6H6O(1445), C6H7O3(1957); +- equation: O2(16) + C7H8O(7420) <=> C7H8O3(13179) # Reaction 1925 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.08886, 2.0, -1.809e-05, -1.021e-05] + - [7.138, -2.117e-06, -1.477e-06, -8.334e-07] + - [-0.2325, 1.69e-05, 1.179e-05, 6.656e-06] + - [-0.1674, 1.26e-05, 8.793e-06, 4.963e-06] + - [-0.02925, 2.042e-07, 1.424e-07, 8.033e-08] + - [0.02276, -5.118e-06, -3.571e-06, -2.016e-06] + note: |- + Reaction index: Chemkin #1926; RMG #70750 + PDep reaction: PDepNetwork #918 + Flux pairs: O2(16), C7H8O3(13179); C7H8O(7420), C7H8O3(13179); +- equation: C5H5O2(3323) <=> CO(108) + C4H5O(14585) # Reaction 1926 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.286, -0.5529, -0.4404, -0.06181] + - [6.309, 1.568, -0.02074, -0.05146] + - [-0.2643, 0.3288, 0.09416, 0.01623] + - [-0.2936, 0.0165, 0.03514, 0.01485] + - [-0.1826, -8.092e-03, 0.01457, 1.954e-04] + - [-0.08261, -4.691e-03, 8.494e-03, -5.647e-04] + note: |- + Reaction index: Chemkin #1927; RMG #82742 + PDep reaction: PDepNetwork #1019 + Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(14585); +- equation: C5H5O2(14491) <=> CO(108) + C4H5O(14585) # Reaction 1927 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.633, 0.4509, -0.06291, 1.565e-03] + - [15.75, 0.7219, -0.07443, -6.412e-03] + - [-0.6868, 0.3773, -3.653e-04, -0.01122] + - [-0.2926, 0.1142, 0.02635, -4.098e-03] + - [-0.09363, -7.908e-04, 0.01634, 2.443e-03] + - [-0.01461, -0.02152, 2.295e-03, 2.784e-03] + note: |- + Reaction index: Chemkin #1928; RMG #82977 + PDep reaction: PDepNetwork #1023 + Flux pairs: C5H5O2(14491), CO(108); C5H5O2(14491), C4H5O(14585); +- equation: C5H5O2(14481) <=> CO(108) + C4H5O(14585) # Reaction 1928 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.958, 0.3468, -0.2061, -0.04972] + - [4.429, 0.8837, -0.04335, 6.946e-03] + - [-0.5204, 0.403, 0.04912, -2.159e-03] + - [-0.3409, 0.07669, 0.04732, 1.604e-03] + - [-0.1492, -0.02869, 0.01463, 3.97e-03] + - [-0.04441, -0.02787, -2.308e-03, 1.695e-03] + note: |- + Reaction index: Chemkin #1929; RMG #84022 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(14585); +- equation: C5H5O2(14579) <=> CO(108) + C4H5O(14585) # Reaction 1929 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.23, 0.4004, -0.1063, -8.171e-03] + - [15.36, 0.6901, -0.09105, -5.444e-03] + - [-0.5625, 0.3633, 1.572e-04, -0.01126] + - [-0.2919, 0.09793, 0.02499, -8.251e-03] + - [-0.1044, -0.01436, 0.01498, -1.009e-03] + - [-0.02118, -0.02884, 1.823e-03, 1.653e-03] + note: |- + Reaction index: Chemkin #1930; RMG #89626 + PDep reaction: PDepNetwork #1170 + Flux pairs: C5H5O2(14579), CO(108); C5H5O2(14579), C4H5O(14585); +- equation: C5H5O2(1649) <=> CO(108) + C4H5O(14585) # Reaction 1930 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.752, -0.8539, -0.3913, -0.06447] + - [4.294, 1.705, 0.134, 0.0111] + - [-0.4916, 0.4065, 0.1252, 0.01235] + - [-0.3965, 0.0705, 0.03732, 3.629e-03] + - [-0.1287, 8.786e-03, 5.446e-04, -1.759e-03] + - [-0.02102, -5.299e-03, -9.119e-03, -1.153e-03] + note: |- + Reaction index: Chemkin #1931; RMG #94296 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(14585); +- equation: C5H5O2(16623) <=> CO(108) + C4H5O(14585) # Reaction 1931 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.6914, -1.748, -0.7033, -0.1187] + - [8.673, 1.788, 0.09615, -0.01566] + - [-0.4135, 0.2264, 0.07558, 0.0318] + - [-0.2668, -0.01717, 0.01682, 9.091e-03] + - [-0.1085, -6.178e-03, 5.489e-03, 1.81e-04] + - [-0.05695, 7.132e-03, 1.495e-03, 1.186e-04] + note: |- + Reaction index: Chemkin #1932; RMG #94858 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(14585); +- equation: C4H5O(14585) <=> hcch(101) + CH3CO(104) # Reaction 1932 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.3321, 1.329, -0.1735, -0.06422] + - [9.059, 0.1558, 0.1196, 0.01945] + - [-0.143, 0.03887, -0.0251, 0.03695] + - [-0.1358, 0.08042, -0.02334, 3.832e-03] + - [-0.1121, 0.06443, 7.874e-03, -8.694e-03] + - [-0.06634, 0.02515, 0.01569, -4.592e-03] + note: |- + Reaction index: Chemkin #1933; RMG #102287 + PDep reaction: PDepNetwork #1321 + Flux pairs: C4H5O(14585), hcch(101); C4H5O(14585), CH3CO(104); +- equation: C7H12O(3335) <=> NC3H7(175) + C4H5O(10382) # Reaction 1933 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.69, 0.1474, -0.03093, 1.523e-03] + - [23.0, 0.2755, -0.05547, 1.899e-03] + - [-0.3503, 0.2245, -0.03927, -7.261e-04] + - [-0.2012, 0.1587, -0.02016, -3.107e-03] + - [-0.1224, 0.09644, -4.815e-03, -3.923e-03] + - [-0.07134, 0.04952, 3.547e-03, -3.058e-03] + note: |- + Reaction index: Chemkin #1934; RMG #57120 + PDep reaction: PDepNetwork #743 + Flux pairs: C7H12O(3335), NC3H7(175); C7H12O(3335), C4H5O(10382); +- equation: C5H5O2(3323) <=> CO(108) + C4H5O(10382) # Reaction 1934 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.2, 1.907, -0.05445, -0.02188] + - [21.06, 0.02535, 0.01643, 8.29e-03] + - [-0.1094, 8.258e-03, 2.306e-03, -1.501e-03] + - [-0.1504, 0.01604, 8.737e-03, 2.696e-03] + - [-0.1541, 0.01019, 6.416e-03, 2.921e-03] + - [-0.1002, 2.863e-03, 1.982e-03, 1.095e-03] + note: |- + Reaction index: Chemkin #1935; RMG #82457 + PDep reaction: PDepNetwork #1019 + Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(10382); +- equation: CO(108) + C4H5O(10382) <=> C5H5O2(14491) # Reaction 1935 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.75, 1.733, -0.1646, -0.07305] + - [22.12, 0.2432, 0.141, 0.05368] + - [-0.2791, -0.02444, -8.669e-03, 2.027e-03] + - [-0.03509, -0.0148, -9.566e-03, -4.326e-03] + - [0.02515, 1.996e-03, 5.776e-04, -4.039e-04] + - [0.01669, 3.454e-03, 2.155e-03, 9.159e-04] + note: |- + Reaction index: Chemkin #1936; RMG #106072 + PDep reaction: PDepNetwork #1498 + Flux pairs: CO(108), C5H5O2(14491); C4H5O(10382), C5H5O2(14491); +- equation: C5H5O2(14481) <=> CO(108) + C4H5O(10382) # Reaction 1936 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.43, 1.915, -0.05721, -0.0304] + - [20.46, 0.04876, 0.0324, 0.01659] + - [-0.2594, -3.426e-03, -1.905e-03, -5.771e-04] + - [-0.1435, 4.019e-03, 2.631e-03, 1.308e-03] + - [-0.07807, 5.284e-03, 3.548e-03, 1.854e-03] + - [-0.04928, 2.187e-03, 1.484e-03, 7.939e-04] + note: |- + Reaction index: Chemkin #1937; RMG #83976 + PDep reaction: PDepNetwork #1079 + Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(10382); +- equation: CO(108) + C4H5O(10382) <=> C5H5O2(14579) # Reaction 1937 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.92, 1.732, -0.1655, -0.07359] + - [22.66, 0.2397, 0.1387, 0.05245] + - [-0.09966, -0.0278, -0.01095, 8.017e-04] + - [-7.457e-03, -0.01762, -0.01149, -5.371e-03] + - [0.01777, -2.587e-04, -9.586e-04, -1.232e-03] + - [7.634e-03, 1.71e-03, 9.717e-04, 2.839e-04] + note: |- + Reaction index: Chemkin #1938; RMG #106074 + PDep reaction: PDepNetwork #1498 + Flux pairs: CO(108), C5H5O2(14579); C4H5O(10382), C5H5O2(14579); +- equation: C5H5O2(1649) <=> CO(108) + C4H5O(10382) # Reaction 1938 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.34, 1.927, -0.04764, -0.0238] + - [18.35, 0.01427, 0.01099, 6.773e-03] + - [-0.431, 1.595e-03, 1.666e-03, 1.312e-03] + - [-0.3707, 0.0226, 0.01424, 6.497e-03] + - [-0.1262, 0.01408, 8.653e-03, 3.779e-03] + - [-0.0158, -1.264e-03, -9.883e-04, -5.996e-04] + note: |- + Reaction index: Chemkin #1939; RMG #94248 + PDep reaction: PDepNetwork #1225 + Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(10382); +- equation: C5H5O2(16623) <=> CO(108) + C4H5O(10382) # Reaction 1939 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.69, 1.692, -0.1846, -0.07713] + - [22.69, -0.05377, -0.02112, 1.115e-03] + - [-0.3658, -0.07286, -0.03785, -0.01052] + - [-0.2509, -8.648e-03, -1.184e-03, 2.742e-03] + - [-0.1154, 7.484e-03, 7.227e-03, 5.147e-03] + - [-0.05898, 2.165e-03, 2.502e-03, 1.921e-03] + note: |- + Reaction index: Chemkin #1940; RMG #94810 + PDep reaction: PDepNetwork #1236 + Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(10382); +- equation: C4H5O(14585) <=> C4H5O(10382) # Reaction 1940 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.209, 0.7339, -0.159, 5.368e-03] + - [3.265, 0.9007, -0.1049, -0.03056] + - [-0.2077, 0.3126, 0.0236, -0.01635] + - [-0.1148, 0.09308, 0.02162, 3.324e-03] + - [-0.07826, 0.05016, 5.084e-03, 3.899e-03] + - [-0.05654, 0.03365, 2.865e-03, 4.919e-04] + note: |- + Reaction index: Chemkin #1941; RMG #102300 + PDep reaction: PDepNetwork #1321 + Flux pairs: C4H5O(14585), C4H5O(10382); +- equation: C4H5O(10382) <=> hcch(101) + CH3CO(104) # Reaction 1941 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.003, -0.2066, -0.2947, -0.04347] + - [14.38, 0.7317, 9.559e-03, 0.01005] + - [-0.3262, 0.2499, -0.02798, 9.752e-03] + - [-0.1581, 0.1056, 1.721e-03, -7.026e-03] + - [-0.04499, 0.04291, 0.01983, -4.425e-03] + - [-8.534e-03, 0.0118, 0.01391, 1.203e-03] + note: |- + Reaction index: Chemkin #1942; RMG #102503 + PDep reaction: PDepNetwork #1332 + Flux pairs: C4H5O(10382), hcch(101); C4H5O(10382), CH3CO(104); +- equation: O2(16) + C4H5O(10382) <=> C4H5O3(17401) # Reaction 1942 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.14, 0.978, -0.1467, -5.887e-04] + - [-1.191, 0.8531, 0.02976, -0.03057] + - [-0.4562, 0.1683, 0.07229, 4.757e-03] + - [-0.1834, 0.02202, 0.02535, 9.425e-03] + - [-0.06371, -0.01521, 7.297e-03, 4.651e-03] + - [-5.062e-03, -0.02449, -1.272e-03, 2.326e-03] + note: |- + Reaction index: Chemkin #1943; RMG #102598 + PDep reaction: PDepNetwork #1333 + Flux pairs: O2(16), C4H5O3(17401); C4H5O(10382), C4H5O3(17401); +- equation: hcch(101) + C2H4(103) <=> H_rad(19) + C4H5-N(188) # Reaction 1943 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.56, -0.2977, -0.166, -0.05751] + - [24.18, 0.2225, 0.1117, 0.02695] + - [0.2734, 0.04397, 0.0301, 0.01501] + - [0.02324, 4.397e-03, 5.137e-03, 4.508e-03] + - [-0.02147, -2.277e-03, -6.883e-04, 5.019e-04] + - [-0.01777, -2.024e-03, -1.19e-03, -4.057e-04] + note: |- + Reaction index: Chemkin #1944; RMG #103954 + PDep reaction: PDepNetwork #1371 + Flux pairs: C2H4(103), C4H5-N(188); hcch(101), H_rad(19); +- equation: CO(108) + C6H8O(1809) <=> CO(108) + C6H8O(1955) # Reaction 1944 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-53.3, -0.0978, -0.0587, -0.02462] + - [50.54, 0.07891, 0.04165, 0.0118] + - [0.4683, -0.0328, -0.01744, -5.154e-03] + - [0.09872, 2.287e-03, 1.35e-03, 5.903e-04] + - [0.01825, 4.421e-03, 2.368e-03, 7.178e-04] + - [-5.68e-04, 2.165e-03, 1.441e-03, 7.092e-04] + note: |- + Reaction index: Chemkin #1945; RMG #103986 + PDep reaction: PDepNetwork #1393 + Flux pairs: C6H8O(1809), C6H8O(1955); CO(108), CO(108); +- equation: C8H11O(7414) <=> R1_44(40) + C7H8O(13282) # Reaction 1945 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.993, -1.032, -0.2784, 0.04307] + - [11.71, 1.146, -0.163, -0.04015] + - [-0.337, 0.5667, 0.01225, -0.04133] + - [-0.2475, 0.3023, 0.03277, -0.01797] + - [-0.1148, 0.1527, 0.02805, -6.751e-03] + - [-0.06252, 0.05204, 0.02282, -5.16e-04] + note: |- + Reaction index: Chemkin #1946; RMG #72024 + PDep reaction: PDepNetwork #922 + Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(13282); +- equation: 2BF_radical_0(2) <=> R1_44(40) + C7H8O(13282) # Reaction 1946 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.39, -3.23, -1.391, -0.08534] + - [17.94, 2.873, 0.3769, -0.1031] + - [-0.6106, 0.7127, 0.2499, -8.494e-03] + - [-0.3127, 0.404, 0.1065, -2.147e-03] + - [-0.1012, 0.1335, 0.04011, 2.883e-03] + - [-0.08203, -0.0336, 0.01475, 6.938e-03] + note: |- + Reaction index: Chemkin #1947; RMG #72130 + PDep reaction: PDepNetwork #29 + Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(13282); +- equation: 2BF_radical_1(4) <=> R1_44(40) + C7H8O(13282) # Reaction 1947 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.58, -3.187, -1.28, -0.08967] + - [17.54, 2.997, 0.3687, -0.0911] + - [-0.5266, 0.6333, 0.2028, -2.47e-03] + - [-0.2397, 0.3809, 0.09689, -8.526e-04] + - [-0.139, 0.1704, 0.0455, 2.893e-03] + - [-0.1204, -8.99e-03, 0.01685, 4.769e-03] + note: |- + Reaction index: Chemkin #1948; RMG #72163 + PDep reaction: PDepNetwork #30 + Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(13282); +- equation: 2BF_radical_2(6) <=> R1_44(40) + C7H8O(13282) # Reaction 1948 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.78, -3.955, -0.9839, -0.01174] + - [17.15, 2.965, 0.1072, -0.08797] + - [-0.6871, 0.8337, 0.1331, -0.01668] + - [-0.3107, 0.4358, 0.06248, 9.933e-04] + - [-0.1194, 0.1891, 0.02916, -6.596e-03] + - [-0.09547, 8.291e-03, 0.01821, -4.947e-03] + note: |- + Reaction index: Chemkin #1949; RMG #72196 + PDep reaction: PDepNetwork #31 + Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(13282); +- equation: 2BF_radical_3(8) <=> R1_44(40) + C7H8O(13282) # Reaction 1949 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.54, -4.059, -1.157, -0.06408] + - [22.28, 3.315, 0.1747, -0.08782] + - [-0.6191, 0.7758, 0.2041, -0.01116] + - [-0.1727, 0.3108, 0.1051, 2.669e-03] + - [-0.03943, 0.1173, 0.02522, 5.596e-03] + - [-0.09324, 5.254e-03, -8.273e-04, 3.406e-03] + note: |- + Reaction index: Chemkin #1950; RMG #72229 + PDep reaction: PDepNetwork #32 + Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(13282); +- equation: C8H11O(10) <=> R1_44(40) + C7H8O(13282) # Reaction 1950 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.534, -2.378, -1.197, -0.1146] + - [12.13, 2.641, 0.3359, -0.08495] + - [-0.6041, 0.5466, 0.2392, 8.911e-03] + - [-0.2307, 0.2982, 0.1035, 7.332e-03] + - [-0.02033, 0.1172, 0.03816, 2.352e-03] + - [-0.0593, -0.01896, 0.01368, 5.447e-03] + note: |- + Reaction index: Chemkin #1951; RMG #72262 + PDep reaction: PDepNetwork #33 + Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(13282); +- equation: C8H11O(12) <=> R1_44(40) + C7H8O(13282) # Reaction 1951 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.82, -2.197, -1.291, -0.144] + - [10.58, 2.433, 0.4281, -0.0695] + - [-0.2325, 0.4104, 0.1657, 2.816e-03] + - [-0.153, 0.3099, 0.1052, 5.068e-03] + - [-0.1582, 0.1473, 0.05662, 6.939e-03] + - [-0.1355, -5.081e-03, 0.01649, 6.145e-03] + note: |- + Reaction index: Chemkin #1952; RMG #72295 + PDep reaction: PDepNetwork #34 + Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(13282); +- equation: C8H11O(14) <=> R1_44(40) + C7H8O(13282) # Reaction 1952 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.675, -3.138, -1.181, -0.02679] + - [10.54, 2.717, 0.2044, -0.1185] + - [-0.5352, 0.7139, 0.2042, -0.02978] + - [-0.2851, 0.3817, 0.0964, -5.88e-03] + - [-0.1619, 0.1423, 0.04098, 2.539e-03] + - [-0.1162, -0.0138, 0.01931, 6.248e-03] + note: |- + Reaction index: Chemkin #1953; RMG #72328 + PDep reaction: PDepNetwork #35 + Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(13282); +- equation: C8H11O(1442) <=> R1_44(40) + C7H8O(13282) # Reaction 1953 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.69, -4.249, -1.081, -7.534e-03] + - [17.9, 3.101, 0.1485, -0.1019] + - [-0.525, 0.8642, 0.1421, -0.01821] + - [-0.2879, 0.4584, 0.06458, -2.714e-03] + - [-0.1609, 0.1934, 0.03192, -4.085e-03] + - [-0.1307, 6.791e-03, 0.01959, -2.172e-03] + note: |- + Reaction index: Chemkin #1954; RMG #72361 + PDep reaction: PDepNetwork #124 + Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(13282); +- equation: C8H11O(1433) <=> R1_44(40) + C7H8O(13282) # Reaction 1954 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.46, -4.44, -1.227, -0.06709] + - [16.66, 3.195, 0.191, -0.08922] + - [-0.6951, 0.9048, 0.1682, -0.01096] + - [-0.2596, 0.4858, 0.08347, 1.604e-03] + - [-0.09615, 0.1854, 0.03252, -3.586e-03] + - [-0.1024, -9.344e-03, 0.01466, -2.703e-03] + note: |- + Reaction index: Chemkin #1955; RMG #72394 + PDep reaction: PDepNetwork #125 + Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(13282); +- equation: C3H6(177) + C5H5O(1326) <=> R1_44(40) + C7H8O(13282) # Reaction 1955 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.45, -4.681, -1.18, -0.09638] + - [15.81, 3.022, 0.3975, -0.07529] + - [-0.3918, 0.534, 0.1978, -6.275e-03] + - [-0.0938, 0.3086, 0.1002, 4.126e-03] + - [-0.01008, 0.1188, 0.0427, 7.266e-03] + - [-0.06023, -0.03297, 0.01107, 5.988e-03] + note: |- + Reaction index: Chemkin #1956; RMG #72427 + PDep reaction: PDepNetwork #139 + Flux pairs: C5H5O(1326), C7H8O(13282); C3H6(177), R1_44(40); +- equation: C8H11O(1346) <=> R1_44(40) + C7H8O(13282) # Reaction 1956 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.12, -2.559, -1.005, -0.0222] + - [5.291, 2.621, 0.1451, -0.116] + - [-0.2991, 0.605, 0.188, -0.02316] + - [-0.1614, 0.3094, 0.1049, -7.015e-03] + - [-0.09714, 0.1165, 0.05114, 4.515e-03] + - [-0.07471, -0.0148, 0.02055, 8.403e-03] + note: |- + Reaction index: Chemkin #1957; RMG #72460 + PDep reaction: PDepNetwork #800 + Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(13282); +- equation: C8H11O(1730) <=> R1_44(40) + C7H8O(13282) # Reaction 1957 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.587, -2.272, -0.9382, -0.03927] + - [4.321, 2.687, 0.2056, -0.1024] + - [-0.4358, 0.5951, 0.2041, -7.757e-03] + - [-0.1416, 0.2871, 0.1038, 1.547e-03] + - [-0.03256, 0.1026, 0.04376, 5.624e-03] + - [-0.05017, -0.02037, 0.0144, 6.259e-03] + note: |- + Reaction index: Chemkin #1958; RMG #72493 + PDep reaction: PDepNetwork #805 + Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(13282); +- equation: C8H11O(3608) <=> R1_44(40) + C7H8O(13282) # Reaction 1958 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.786, -2.064, -0.8573, 7.083e-03] + - [4.631, 2.233, 0.06756, -0.1165] + - [-0.1875, 0.6431, 0.18, -0.03319] + - [-0.1693, 0.2932, 0.1075, -7.673e-03] + - [-0.09341, 0.1088, 0.05062, 6.151e-03] + - [-0.06256, -5.927e-03, 0.0227, 9.382e-03] + note: |- + Reaction index: Chemkin #1959; RMG #72526 + PDep reaction: PDepNetwork #806 + Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(13282); +- equation: C8H11O(3731) <=> R1_44(40) + C7H8O(13282) # Reaction 1959 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.822, -1.734, -0.5808, 0.04485] + - [4.122, 2.021, -0.1223, -0.1132] + - [-0.1772, 0.6026, 0.1557, -0.0458] + - [-0.1899, 0.2399, 0.09285, -4.998e-03] + - [-0.04524, 0.09581, 0.04178, 4.161e-03] + - [-0.02813, 8.939e-03, 0.01814, 7.467e-03] + note: |- + Reaction index: Chemkin #1960; RMG #72559 + PDep reaction: PDepNetwork #913 + Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(13282); +- equation: C8H11O(8514) <=> R1_44(40) + C7H8O(13282) # Reaction 1960 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.685, 0.3273, -0.08873, 5.686e-03] + - [12.16, 0.5083, -0.1117, -4.942e-03] + - [-0.3397, 0.318, -0.04442, -0.01284] + - [-0.1933, 0.1787, -6.308e-03, -0.0133] + - [-0.1114, 0.09419, 7.956e-03, -9.363e-03] + - [-0.06009, 0.04234, 0.0116, -4.805e-03] + note: |- + Reaction index: Chemkin #1961; RMG #72642 + PDep reaction: PDepNetwork #926 + Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(13282); +- equation: C8H11O(13262) <=> R1_44(40) + C7H8O(13282) # Reaction 1961 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.809, -0.9889, -0.2392, 0.01797] + - [12.6, 1.357, -0.1973, -0.03655] + - [-0.3527, 0.5502, 0.02992, -0.03967] + - [-0.2051, 0.1713, 0.05881, -6.777e-03] + - [-0.08547, 0.08813, 0.02265, 4.959e-03] + - [-0.07032, 0.06291, 8.668e-03, 4.085e-05] + note: |- + Reaction index: Chemkin #1962; RMG #86317 + PDep reaction: PDepNetwork #1110 + Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(13282); +- equation: O2(16) + C4H5O(10382) <=> C4H5O3(17405) # Reaction 1962 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.445, -0.1272, -0.3269, 9.931e-03] + - [-0.971, 1.36, 0.06939, -0.06121] + - [-0.4652, 0.3198, 0.07401, 3.269e-03] + - [-0.07699, 0.06795, 0.0183, 7.265e-03] + - [3.484e-03, -0.01354, 8.546e-03, 3.149e-03] + - [-0.01329, -9.519e-03, -1.239e-03, 7.539e-04] + note: |- + Reaction index: Chemkin #1963; RMG #102603 + PDep reaction: PDepNetwork #1333 + Flux pairs: O2(16), C4H5O3(17405); C4H5O(10382), C4H5O3(17405); +- equation: C4H5O3(17401) <=> C4H5O3(17405) # Reaction 1963 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.851, 0.7678, -0.05074, -0.01508] + - [1.62, 1.15, -0.01325, -0.04088] + - [-0.7266, 0.5664, 0.04433, -0.02293] + - [-0.3642, 0.2067, 0.02923, -2.501e-03] + - [-0.1504, 0.06321, 5.348e-03, 2.051e-03] + - [-0.05725, 0.02445, -6.702e-03, 1.117e-03] + note: |- + Reaction index: Chemkin #1964; RMG #103405 + PDep reaction: PDepNetwork #1363 + Flux pairs: C4H5O3(17401), C4H5O3(17405); +- equation: R1_44(40) + C5H5O(1326) <=> R1_44(40) + CdCCdCCJdO(406) # Reaction 1964 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1969, -1.146, -0.2595, -0.02238] + - [8.603, 0.6231, -0.02579, -0.02856] + - [-0.1581, 0.1077, 0.07369, 8.149e-03] + - [-0.4199, -0.02151, 0.0274, 0.01421] + - [-0.2526, -0.04839, -3.933e-03, 8.293e-03] + - [-0.1089, -9.936e-03, -6.511e-03, -5.682e-04] + note: |- + Reaction index: Chemkin #1965; RMG #105545 + PDep reaction: PDepNetwork #228 + Flux pairs: C5H5O(1326), CdCCdCCJdO(406); R1_44(40), R1_44(40); +- equation: H_rad(19) + C8H13O2(2692) <=> H2(23) + C8H12O2(3210) # Reaction 1965 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.328} + note: |- + Reaction index: Chemkin #1966; RMG #105779 + Template reaction: Disproportionation + Flux pairs: H_rad(19), H2(23); C8H13O2(2692), C8H12O2(3210); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +- equation: H_rad(19) + C8H13O2(2841) <=> H2(23) + C8H12O2(3210) # Reaction 1966 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.376} + note: |- + Reaction index: Chemkin #1967; RMG #105780 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); H_rad(19), H2(23); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +- equation: C6H7O(1786) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1967 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.591} + note: |- + Reaction index: Chemkin #1968; RMG #105862 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1786), C6H8O(1809); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C6H7O(1325) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1968 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1969; RMG #105863 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1325), C6H8O(1809); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C6H7O(1786) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1969 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.737} + note: |- + Reaction index: Chemkin #1970; RMG #105867 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1786), C6H8O(1809); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C6H7O(1325) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1970 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1971; RMG #105868 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1325), C6H8O(1809); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C6H7O(1786) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335) # Reaction 1971 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.256} + note: |- + Reaction index: Chemkin #1972; RMG #105923 + Template reaction: Disproportionation + Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1786), C6H8O(1809); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: C6H7O(1325) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335) # Reaction 1972 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1973; RMG #105924 + Template reaction: Disproportionation + Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1325), C6H8O(1809); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: CO(108) + C4H5O(10382) <=> O(26) + C5H5O(1347) # Reaction 1973 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.55, -1.142e-03, -7.949e-04, -4.469e-04] + - [37.94, -3.707e-05, -2.545e-05, -1.39e-05] + - [-0.2847, 1.212e-03, 8.435e-04, 4.738e-04] + - [6.22e-03, 1.382e-04, 9.588e-05, 5.355e-05] + - [0.04227, -2.283e-04, -1.588e-04, -8.9e-05] + - [-8.559e-03, 7.372e-05, 5.136e-05, 2.89e-05] + note: |- + Reaction index: Chemkin #1974; RMG #106077 + PDep reaction: PDepNetwork #1498 + Flux pairs: C4H5O(10382), C5H5O(1347); CO(108), O(26); +- equation: CO(108) + C4H5O(10382) <=> CO(108) + C4H5O(14585) # Reaction 1974 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.78, -0.2524, -0.1559, -0.06934] + - [23.25, 0.2455, 0.1436, 0.05585] + - [-0.1239, -0.02714, -0.0104, 1.264e-03] + - [-0.1148, -0.01546, -0.01023, -4.878e-03] + - [-0.0786, 2.022e-03, 5.631e-04, -4.577e-04] + - [-0.05058, 3.229e-03, 2.062e-03, 9.232e-04] + note: |- + Reaction index: Chemkin #1975; RMG #106078 + PDep reaction: PDepNetwork #1498 + Flux pairs: C4H5O(10382), C4H5O(14585); CO(108), CO(108); +- equation: CO(108) + C4H5O(10382) <=> O(26) + C5H5O(1326) # Reaction 1975 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.95, -0.01894, -0.013, -7.109e-03] + - [31.15, 0.01394, 9.575e-03, 5.235e-03] + - [0.1797, -2.645e-03, -1.732e-03, -8.62e-04] + - [-0.247, 2.435e-03, 1.667e-03, 9.052e-04] + - [-0.1723, 2.822e-03, 1.93e-03, 1.047e-03] + - [-0.04708, 8.622e-04, 5.759e-04, 2.995e-04] + note: |- + Reaction index: Chemkin #1976; RMG #106079 + PDep reaction: PDepNetwork #1498 + Flux pairs: C4H5O(10382), C5H5O(1326); CO(108), O(26); +- equation: C6H6O(1445) <=> hcch(101) + P3-2(60) # Reaction 1976 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.09, 0.8952, -0.2726, -3.149e-03] + - [34.57, 0.7024, 0.08068, -0.05832] + - [-0.101, 0.2561, 0.03323, -0.01012] + - [-0.1779, -0.02323, 0.02944, 0.01493] + - [-0.08581, -0.06134, 0.01611, 9.307e-03] + - [-0.03312, -9.274e-03, -6.463e-03, 3.361e-03] + note: |- + Reaction index: Chemkin #1977; RMG #106292 + PDep reaction: PDepNetwork #191 + Flux pairs: C6H6O(1445), hcch(101); C6H6O(1445), P3-2(60); +- equation: hcch(101) + C3H6(177) <=> R1_44(40) + C4H5-N(188) # Reaction 1977 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.45, -0.421, -0.2117, -0.05577] + - [22.58, 0.3076, 0.1308, 0.01307] + - [0.2903, 0.06726, 0.04379, 0.01844] + - [8.866e-03, 8.643e-03, 9.902e-03, 7.909e-03] + - [-0.03064, -2.282e-03, 2.88e-04, 1.862e-03] + - [-0.02171, -2.291e-03, -1.246e-03, -1.923e-04] + note: |- + Reaction index: Chemkin #1978; RMG #106335 + PDep reaction: PDepNetwork #1461 + Flux pairs: C3H6(177), C4H5-N(188); hcch(101), R1_44(40); +- equation: C7H13O(10279) <=> NC3H7(175) + C4H6O(10309) # Reaction 1978 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.262, 0.2415, -0.07085, 7.255e-03] + - [13.47, 0.4243, -0.1155, 7.286e-03] + - [-0.2658, 0.2909, -0.05975, -5.909e-03] + - [-0.1696, 0.1606, -0.01315, -0.01262] + - [-0.03425, 0.07789, 6.792e-03, -0.01026] + - [-0.04985, 0.0394, 7.992e-03, -4.712e-03] + note: |- + Reaction index: Chemkin #1979; RMG #56309 + PDep reaction: PDepNetwork #740 + Flux pairs: C7H13O(10279), NC3H7(175); C7H13O(10279), C4H6O(10309); +- equation: C7H12O(3335) <=> C3H6(177) + C4H6O(10309) # Reaction 1979 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.4, 0.09088, -0.01903, 6.701e-04] + - [17.35, 0.1736, -0.03551, 9.657e-04] + - [0.123, 0.151, -0.02867, 2.171e-05] + - [-0.03646, 0.1193, -0.0195, -1.054e-03] + - [-0.0601, 0.08497, -0.01038, -1.806e-03] + - [-0.05032, 0.05394, -3.176e-03, -1.986e-03] + note: |- + Reaction index: Chemkin #1980; RMG #57136 + PDep reaction: PDepNetwork #743 + Flux pairs: C7H12O(3335), C3H6(177); C7H12O(3335), C4H6O(10309); +- equation: C4H6O(10309) + 2BF_radical_2(6) <=> C4H5O(10382) + 2BF(1) # Reaction 1980 + rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} + note: |- + Reaction index: Chemkin #1981; RMG #102567 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_2(6), 2BF(1); + Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C4H6O(10309) + 2BF_radical_1(4) <=> C4H5O(10382) + 2BF(1) # Reaction 1981 + rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} + note: |- + Reaction index: Chemkin #1982; RMG #102568 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_1(4), 2BF(1); + Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: C4H6O(10309) + 2BF_radical_3(8) <=> C4H5O(10382) + 2BF(1) # Reaction 1982 + rate-constant: {A: 7.856017e-11, b: 6.375, Ea: -0.46} + note: |- + Reaction index: Chemkin #1983; RMG #102569 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_3(8), 2BF(1); + Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: C4H6O(10309) + 2BF_radical_0(2) <=> C4H5O(10382) + 2BF(1) # Reaction 1983 + rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} + note: |- + Reaction index: Chemkin #1984; RMG #102570 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_0(2), 2BF(1); + Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: C4H6O(10309) + C8H11O(10) <=> C4H5O(10382) + 2BF(1) # Reaction 1984 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1985; RMG #102571 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(10), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] + Euclidian distance = 2.8284271247461903 + family: H_Abstraction +- equation: C4H6O(10309) + C8H11O(12) <=> C4H5O(10382) + 2BF(1) # Reaction 1985 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1986; RMG #102572 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(12), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] + Euclidian distance = 2.8284271247461903 + family: H_Abstraction +- equation: C4H6O(10309) + C8H11O(14) <=> C4H5O(10382) + 2BF(1) # Reaction 1986 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1987; RMG #102573 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(14), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: hydroperoxyl(17) + C4H5O(10382) <=> O2(16) + C4H6O(10309) # Reaction 1987 + rate-constant: {A: 2.998541e-04, b: 4.539, Ea: 18.834} + note: |- + Reaction index: Chemkin #1988; RMG #104690 + Template reaction: H_Abstraction + Flux pairs: C4H5O(10382), C4H6O(10309); hydroperoxyl(17), O2(16); + Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: R1_44(40) + C4H6O(10309) <=> P1_44(41) + C4H5O(10382) # Reaction 1988 + rate-constant: {A: 8.2e+05, b: 1.87, Ea: 6.62} + note: |- + Reaction index: Chemkin #1989; RMG #105898 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); R1_44(40), P1_44(41); + From training reaction 693 used for O/H/OneDeC;C_methyl + Exact match found for rate rule [O/H/OneDeC;C_methyl] + Euclidian distance = 0 + family: H_Abstraction +- equation: C4H6O(10309) + C6H7O(1786) <=> C4H5O(10382) + C6H8O(1809) # Reaction 1989 + rate-constant: {A: 7.856017e-11, b: 6.375, Ea: -0.46} + note: |- + Reaction index: Chemkin #1990; RMG #106025 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1786), C6H8O(1809); + Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: C4H6O(10309) + C6H7O(1325) <=> C4H5O(10382) + C6H8O(1809) # Reaction 1990 + rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} + note: |- + Reaction index: Chemkin #1991; RMG #106026 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1325), C6H8O(1809); + Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: C4H6O(10309) <=> H_rad(19) + C4H5O(10382) # Reaction 1991 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.05, 0.5425, -0.1873, 0.0374] + - [24.15, 0.5626, -0.1006, -0.02229] + - [-0.2637, 0.1777, 0.02463, -0.02377] + - [-0.1152, 0.01578, 0.03776, -2.053e-03] + - [-0.05755, -0.01205, 0.01669, 7.222e-03] + - [-0.03954, -8.12e-04, 2.243e-03, 4.747e-03] + note: |- + Reaction index: Chemkin #1992; RMG #106807 + PDep reaction: PDepNetwork #1508 + Flux pairs: C4H6O(10309), H_rad(19); C4H6O(10309), C4H5O(10382); +- equation: C4H5O(10382) + PB8(20) <=> C4H6O(10309) + 2BF(1) # Reaction 1992 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 0.374} + note: |- + Reaction index: Chemkin #1993; RMG #106960 + Template reaction: Disproportionation + Flux pairs: PB8(20), 2BF(1); C4H5O(10382), C4H6O(10309); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: C4H5O(10382) + PB9(21) <=> C4H6O(10309) + 2BF(1) # Reaction 1993 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1994; RMG #106964 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C4H5O(10382), C4H6O(10309); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O(10382) + PB10(22) <=> C4H6O(10309) + 2BF(1) # Reaction 1994 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1995; RMG #106968 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C4H5O(10382), C4H6O(10309); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O(10382) + C8H13O(1335) <=> C4H6O(10309) + 2BF(1) # Reaction 1995 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1996; RMG #106972 + Template reaction: Disproportionation + Flux pairs: C8H13O(1335), 2BF(1); C4H5O(10382), C4H6O(10309); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C4H6O(10309) <=> H_rad(19) + C4H5O3(17401) # Reaction 1996 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.03, -5.625e-03, -3.871e-03, -2.127e-03] + - [22.26, 5.345e-03, 3.657e-03, 1.986e-03] + - [0.09883, 5.634e-04, 4.083e-04, 2.469e-04] + - [0.01032, -5.528e-04, -3.8e-04, -2.083e-04] + - [-4.023e-03, -5.932e-05, -4.345e-05, -2.675e-05] + - [-8.93e-03, 8.916e-05, 6.122e-05, 3.347e-05] + note: |- + Reaction index: Chemkin #1997; RMG #107349 + PDep reaction: PDepNetwork #1511 + Flux pairs: C4H6O(10309), C4H5O3(17401); O2(16), H_rad(19); +- equation: O2(16) + C4H6O(10309) <=> H_rad(19) + C4H5O3(17405) # Reaction 1997 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.17, -0.0488, -0.03256, -0.01683] + - [14.92, 0.05521, 0.03641, 0.01836] + - [8.117e-04, -4.249e-03, -2.31e-03, -6.383e-04] + - [-0.01296, -2.907e-03, -2.016e-03, -1.115e-03] + - [-7.722e-03, -5.045e-04, -3.893e-04, -2.59e-04] + - [-9.838e-03, 1.499e-04, 9.634e-05, 4.492e-05] + note: |- + Reaction index: Chemkin #1998; RMG #107512 + PDep reaction: PDepNetwork #1511 + Flux pairs: C4H6O(10309), C4H5O3(17405); O2(16), H_rad(19); +- equation: hydroperoxyl(17) + C4H6O(10309) <=> H2O2(28) + C4H5O(10382) # Reaction 1998 + rate-constant: {A: 4486.829, b: 2.72, Ea: 5.911} + note: |- + Reaction index: Chemkin #1999; RMG #107975 + Template reaction: H_Abstraction + Flux pairs: C4H6O(10309), C4H5O(10382); hydroperoxyl(17), H2O2(28); + Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: O2(16) + C4H5O3(17405) <=> C4H5O5(18665) # Reaction 1999 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.91, 0.7255, -0.1544, 1.156e-03] + - [-0.7814, 0.7808, -0.06803, -0.04266] + - [-0.2388, 0.1851, 0.03215, -0.01695] + - [-0.03327, 1.105e-03, 0.0181, 2.098e-03] + - [-0.01175, 7.117e-04, 3.958e-03, 1.462e-03] + - [-0.02402, 0.01403, 5.146e-03, -6.322e-04] + note: |- + Reaction index: Chemkin #2000; RMG #106996 + PDep reaction: PDepNetwork #1514 + Flux pairs: O2(16), C4H5O5(18665); C4H5O3(17405), C4H5O5(18665); +- equation: O2(16) + C4H5O(10382) <=> H_rad(19) + C4H4O3(18324) # Reaction 2000 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.07517, -0.4356, -0.2426, -0.08535] + - [5.669, 0.3772, 0.1982, 0.05789] + - [0.3463, 0.01863, 0.01409, 8.934e-03] + - [0.09254, -3.891e-03, -3.023e-04, 1.62e-03] + - [8.113e-03, -0.01496, -5.503e-03, 3.273e-04] + - [1.632e-03, 2.639e-03, 3.653e-05, -1.082e-03] + note: |- + Reaction index: Chemkin #2001; RMG #105464 + PDep reaction: PDepNetwork #1333 + Flux pairs: C4H5O(10382), C4H4O3(18324); O2(16), H_rad(19); +- equation: C4H5O3(17401) <=> H_rad(19) + C4H4O3(18324) # Reaction 2001 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.705, 1.494, -0.2764, -0.09251] + - [10.04, 0.3847, 0.1999, 0.05609] + - [0.05647, 0.06081, 0.03331, 0.01222] + - [-0.08607, 7.302e-03, 5.051e-03, 2.895e-03] + - [-0.0653, -0.02108, -6.924e-03, 1.336e-03] + - [-2.098e-03, 4.762e-04, -6.338e-04, -9.221e-04] + note: |- + Reaction index: Chemkin #2002; RMG #105481 + PDep reaction: PDepNetwork #1363 + Flux pairs: C4H5O3(17401), H_rad(19); C4H5O3(17401), C4H4O3(18324); +- equation: C4H5O3(17405) <=> H_rad(19) + C4H4O3(18324) # Reaction 2002 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.976, 1.656, -0.1815, -0.05497] + - [14.94, 0.1974, 0.09679, 0.02165] + - [0.0778, 0.06139, 0.03018, 7.583e-03] + - [0.04579, -3.084e-03, -4.679e-04, 1.118e-03] + - [0.04778, -0.02103, -7.89e-03, 1.941e-04] + - [-7.242e-03, 6.77e-03, 2.553e-03, -9.426e-05] + note: |- + Reaction index: Chemkin #2003; RMG #105571 + PDep reaction: PDepNetwork #1459 + Flux pairs: C4H5O3(17405), H_rad(19); C4H5O3(17405), C4H4O3(18324); +- equation: O2(16) + C4H5O3(17405) <=> hydroperoxyl(17) + C4H4O3(18324) # Reaction 2003 + rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #2004; RMG #106976 + Template reaction: Disproportionation + Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + C4H5O3(17405) <=> hydroperoxyl(17) + C4H4O3(18324) # Reaction 2004 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.965, -0.6115, -0.2315, -0.0285] + - [3.306, 0.5021, 0.1187, -0.03595] + - [0.299, -0.05042, 0.01295, 0.01662] + - [0.08595, -0.04658, -0.01823, 9.723e-04] + - [0.04165, 0.01357, 5.857e-04, -3.002e-03] + - [0.01701, 0.02122, 9.8e-03, 1.377e-03] + note: |- + Reaction index: Chemkin #2005; RMG #107001 + PDep reaction: PDepNetwork #1514 + Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C4H4O3(18324) <=> C4H5O5(18665) # Reaction 2005 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.351, 1.266, -0.2564, -0.01861] + - [3.404, 0.5033, 0.09657, -0.0471] + - [0.1577, 0.01261, 0.03015, 0.01094] + - [0.08506, -0.02425, -5.247e-03, 4.026e-03] + - [-1.657e-03, 0.01471, 1.209e-03, -2.081e-03] + - [-0.03441, 0.02113, 8.003e-03, 9.189e-05] + note: |- + Reaction index: Chemkin #2006; RMG #108800 + PDep reaction: PDepNetwork #1534 + Flux pairs: hydroperoxyl(17), C4H5O5(18665); C4H4O3(18324), C4H5O5(18665); +- equation: C4H5O3(17405) + 2BF_radical_2(6) <=> C4H4O3(18324) + 2BF(1) # Reaction 2006 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2007; RMG #108102 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(17405) + 2BF_radical_1(4) <=> C4H4O3(18324) + 2BF(1) # Reaction 2007 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2008; RMG #108106 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(17405) + 2BF_radical_3(8) <=> C4H4O3(18324) + 2BF(1) # Reaction 2008 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2009; RMG #108110 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(17405) + 2BF_radical_0(2) <=> C4H4O3(18324) + 2BF(1) # Reaction 2009 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2010; RMG #108114 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(17405) + C8H11O(10) <=> C4H4O3(18324) + 2BF(1) # Reaction 2010 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2011; RMG #108118 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(17405) + C8H11O(12) <=> C4H4O3(18324) + 2BF(1) # Reaction 2011 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2012; RMG #108122 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(17405) + C8H11O(14) <=> C4H4O3(18324) + 2BF(1) # Reaction 2012 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2013; RMG #108126 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C4H5O3(17405), C4H4O3(18324); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + C4H5O3(17405) <=> H2(23) + C4H4O3(18324) # Reaction 2013 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #2014; RMG #108411 + Template reaction: Disproportionation + Flux pairs: C4H5O3(17405), C4H4O3(18324); H_rad(19), H2(23); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C8H13O2(2692) <=> H2O(27) + C8H12O2(3210) # Reaction 2014 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #2015; RMG #108428 + Template reaction: Disproportionation + Flux pairs: OH(18), H2O(27); C8H13O2(2692), C8H12O2(3210); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +- equation: OH(18) + C8H13O2(2841) <=> H2O(27) + C8H12O2(3210) # Reaction 2015 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #2016; RMG #108429 + Template reaction: Disproportionation + Flux pairs: C8H13O2(2841), C8H12O2(3210); OH(18), H2O(27); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +- equation: hydroperoxyl(17) + C4H5O3(17405) <=> H2O2(28) + C4H4O3(18324) # Reaction 2016 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #2017; RMG #108559 + Template reaction: Disproportionation + Flux pairs: C4H5O3(17405), C4H4O3(18324); hydroperoxyl(17), H2O2(28); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: OH(18) + C4H5O3(17405) <=> H2O(27) + C4H4O3(18324) # Reaction 2017 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #2018; RMG #108599 + Template reaction: Disproportionation + Flux pairs: C4H5O3(17405), C4H4O3(18324); OH(18), H2O(27); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C4H4O3(18324) <=> C4H4O3(18964) # Reaction 2018 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.938, 3.939, -0.02435, -1.833e-03] + - [0.8696, 5.526e-03, -6.278e-03, -7.485e-03] + - [-0.288, 0.06168, 0.02911, 4.976e-03] + - [-0.2484, 0.01532, 0.01332, 7.865e-03] + - [-0.1143, -0.01644, -7.263e-03, -3.176e-04] + - [-5.052e-03, -8.463e-03, -6.719e-03, -3.738e-03] + note: |- + Reaction index: Chemkin #2019; RMG #108698 + PDep reaction: PDepNetwork #1516 + Flux pairs: C4H4O3(18324), C4H4O3(18964); +- equation: C4H4O3(18324) <=> C4H4O3(18981) # Reaction 2019 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.416, 3.41, -0.2571, -0.04013] + - [-0.2149, 0.3173, 0.1111, -2.801e-03] + - [-0.7584, 0.01489, 0.03106, 0.02222] + - [-0.4055, -0.01308, 3.139e-03, 8.793e-03] + - [-0.2173, 0.0106, 3.971e-03, 2.797e-04] + - [-0.09558, 0.0181, 6.301e-03, -8.702e-04] + note: |- + Reaction index: Chemkin #2020; RMG #108718 + PDep reaction: PDepNetwork #1516 + Flux pairs: C4H4O3(18324), C4H4O3(18981); +- equation: C4H4O3(18964) <=> C4H4O3(18981) # Reaction 2020 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.156, 3.501, -0.2214, -0.03789] + - [-1.89, 0.3961, 0.1497, 5.594e-03] + - [-0.7631, 0.01834, 0.03182, 0.02248] + - [-0.2951, -0.01803, -4.131e-03, 3.96e-03] + - [-0.123, 8.661e-03, 1.18e-03, -1.928e-03] + - [-0.06339, 0.01473, 5.466e-03, -4.58e-04] + note: |- + Reaction index: Chemkin #2021; RMG #108865 + PDep reaction: PDepNetwork #1570 + Flux pairs: C4H4O3(18964), C4H4O3(18981); +- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(8619) # Reaction 2021 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.02, -1.384, -0.2848, -0.02082] + - [0.3788, 1.135, -0.1488, -1.116e-03] + - [-0.3864, 0.4619, -0.02386, -0.03214] + - [-0.3472, 0.1123, 0.02989, -0.01028] + - [-0.1624, -0.01945, 0.01263, 3.329e-03] + - [-0.04617, -0.03505, -5.883e-03, 2.715e-03] + note: |- + Reaction index: Chemkin #2022; RMG #48399 + PDep reaction: PDepNetwork #228 + Flux pairs: R1_44(40), C6H8O(8619); C5H5O(1326), C6H8O(8619); +- equation: C6H8O(1809) <=> C6H8O(8619) # Reaction 2022 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.415, -0.06346, -0.184, -0.05197] + - [14.32, 0.5434, 0.03162, 0.02577] + - [-0.1572, 0.2209, -0.05564, 3.551e-04] + - [-0.1999, 0.1612, -0.01579, -6.912e-03] + - [-0.1289, 0.09414, 0.0122, -2.256e-03] + - [-0.07189, 0.03397, 0.01302, -5.441e-04] + note: |- + Reaction index: Chemkin #2023; RMG #77251 + PDep reaction: PDepNetwork #929 + Flux pairs: C6H8O(1809), C6H8O(8619); +- equation: C6H8O(4572) <=> C6H8O(8619) # Reaction 2023 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.094, 2.666, -0.6074, -0.1297] + - [8.382, 0.3191, 0.1138, -7.935e-04] + - [-3.493, 0.3412, 0.121, 1.233e-03] + - [-0.7739, -0.2583, -0.0944, -1.145e-03] + - [-0.1976, -0.1008, -0.02201, 7.815e-03] + - [-0.02536, 0.09822, 0.02956, -6.326e-03] + note: |- + Reaction index: Chemkin #2024; RMG #77811 + PDep reaction: PDepNetwork #304 + Flux pairs: C6H8O(4572), C6H8O(8619); +- equation: C6H8O(5069) <=> C6H8O(8619) # Reaction 2024 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.32, 2.587, -0.638, -0.132] + - [13.25, 0.2387, 0.08373, -1.81e-03] + - [-2.998, 0.3411, 0.1209, 1.473e-03] + - [-0.66, -0.248, -0.08929, -2.939e-04] + - [-0.2555, -0.09603, -0.01624, 0.0105] + - [-0.09351, 0.1037, 0.03408, -4.64e-03] + note: |- + Reaction index: Chemkin #2025; RMG #77838 + PDep reaction: PDepNetwork #393 + Flux pairs: C6H8O(5069), C6H8O(8619); +- equation: C6H8O(4568) <=> C6H8O(8619) # Reaction 2025 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.02, 2.588, -0.6373, -0.132] + - [12.94, 0.2405, 0.08439, -1.794e-03] + - [-2.988, 0.3411, 0.1209, 1.466e-03] + - [-0.6813, -0.2482, -0.08941, -3.154e-04] + - [-0.2598, -0.09612, -0.01637, 0.01044] + - [-0.08756, 0.1036, 0.03398, -4.685e-03] + note: |- + Reaction index: Chemkin #2026; RMG #77865 + PDep reaction: PDepNetwork #395 + Flux pairs: C6H8O(4568), C6H8O(8619); +- equation: C6H8O(3458) <=> C6H8O(8619) # Reaction 2026 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.48, 2.507, -0.6685, -0.1344] + - [22.52, 0.1546, 0.05228, -3.169e-03] + - [-3.19, 0.3373, 0.1197, 1.756e-03] + - [-0.5454, -0.2386, -0.08396, 1.063e-03] + - [-0.09227, -0.09287, -0.0104, 0.0139] + - [-0.01676, 0.1056, 0.03801, -2.22e-03] + note: |- + Reaction index: Chemkin #2027; RMG #77892 + PDep reaction: PDepNetwork #397 + Flux pairs: C6H8O(3458), C6H8O(8619); +- equation: C6H8O(5080) <=> C6H8O(8619) # Reaction 2027 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.88, 2.516, -0.6793, -0.1492] + - [13.5, 0.1755, 0.05169, -0.01083] + - [-3.062, 0.2939, 0.09512, -7.567e-03] + - [-0.6731, -0.2679, -0.09988, -3.919e-03] + - [-0.2557, -0.0956, -0.01539, 0.01103] + - [-0.1021, 0.1127, 0.03919, -2.941e-03] + note: |- + Reaction index: Chemkin #2028; RMG #77919 + PDep reaction: PDepNetwork #414 + Flux pairs: C6H8O(5080), C6H8O(8619); +- equation: C6H8O(8619) <=> C6H8O(4569) # Reaction 2028 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.66, 2.754, -0.5662, -0.1271] + - [23.21, -0.2982, -0.05184, 0.04761] + - [-3.775, 0.2013, 0.05415, -0.01684] + - [-0.6289, -0.2266, -0.09683, -0.02022] + - [4.44e-03, -0.1383, -0.02616, 8.51e-03] + - [0.05491, 0.09461, 0.02371, -0.01325] + note: |- + Reaction index: Chemkin #2029; RMG #109897 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), C6H8O(4569); +- equation: C6H8O(3457) <=> C6H8O(8619) # Reaction 2029 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.69, 2.567, -0.6245, -0.1147] + - [20.73, 0.1439, 0.04701, -8.067e-03] + - [-2.753, 0.4647, 0.1748, 0.01164] + - [-0.6741, -0.03628, 2.745e-03, 0.01339] + - [-0.2621, -0.1325, -0.02178, 0.01583] + - [-0.08593, -0.02703, -7.687e-03, 3.487e-04] + note: |- + Reaction index: Chemkin #2030; RMG #77973 + PDep reaction: PDepNetwork #493 + Flux pairs: C6H8O(3457), C6H8O(8619); +- equation: C6H8O(1955) <=> C6H8O(8619) # Reaction 2030 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.896, 1.261, 0.0327, -0.07524] + - [11.3, -0.08887, 0.1383, 0.07983] + - [-0.09478, 0.1448, -0.1003, 0.03182] + - [-0.2688, 0.2351, -0.0452, -0.01769] + - [-0.2221, 0.1317, 0.01806, -0.01684] + - [-0.1141, 0.02883, 0.02426, -2.454e-03] + note: |- + Reaction index: Chemkin #2031; RMG #78030 + PDep reaction: PDepNetwork #950 + Flux pairs: C6H8O(1955), C6H8O(8619); +- equation: C6H8O(5930) <=> C6H8O(8619) # Reaction 2031 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.411, -0.3686, 0.01143, -0.05036] + - [12.7, 0.5322, -0.07556, 0.09348] + - [-0.1627, 0.4671, -0.102, -0.01392] + - [-0.3128, 0.2273, 0.03159, -0.03433] + - [-0.1527, 0.05061, 0.04825, -1.011e-03] + - [-0.05848, -7.924e-03, 0.01157, 8.684e-03] + note: |- + Reaction index: Chemkin #2032; RMG #79268 + PDep reaction: PDepNetwork #384 + Flux pairs: C6H8O(5930), C6H8O(8619); +- equation: C6H8O(6376) <=> C6H8O(8619) # Reaction 2032 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.907, 1.628, 0.02843, -0.04177] + - [1.797, 0.3347, -0.06509, 0.06901] + - [-0.2492, 0.4929, -0.09743, 0.01262] + - [-0.3833, 0.2245, 6.766e-03, -0.04077] + - [-0.1606, 0.06407, 0.0506, -5.544e-03] + - [-0.06122, -4.914e-03, 0.01746, 0.01021] + note: |- + Reaction index: Chemkin #2033; RMG #80107 + PDep reaction: PDepNetwork #966 + Flux pairs: C6H8O(6376), C6H8O(8619); +- equation: C6H8O(8620) <=> C6H8O(8619) # Reaction 2033 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.683, 1.645, 0.04764, -0.02781] + - [3.017, 0.03029, -0.04405, 0.03909] + - [0.06108, 0.4669, -0.09971, 0.03346] + - [-0.4309, 0.2531, -9.201e-03, -0.03069] + - [-0.1956, 0.05609, 0.03908, -0.01777] + - [-0.02768, 6.174e-03, 0.02293, 9.546e-03] + note: |- + Reaction index: Chemkin #2034; RMG #80386 + PDep reaction: PDepNetwork #965 + Flux pairs: C6H8O(8620), C6H8O(8619); +- equation: C6H8O(8883) <=> C6H8O(8619) # Reaction 2034 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.117, 1.663, 0.04888, -0.023] + - [3.514, -0.0501, -0.03217, 0.02987] + - [0.2223, 0.4421, -0.1022, 0.03621] + - [-0.3968, 0.2774, -0.01416, -0.02458] + - [-0.2476, 0.05347, 0.03853, -0.0211] + - [-0.06183, 1.514e-03, 0.02215, 7.716e-03] + note: |- + Reaction index: Chemkin #2035; RMG #81319 + PDep reaction: PDepNetwork #967 + Flux pairs: C6H8O(8883), C6H8O(8619); +- equation: C6H8O(8619) <=> C6H8O(7194) # Reaction 2035 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.0, 2.865, -0.517, -0.1138] + - [23.13, -0.1332, 0.02453, 0.07268] + - [-3.888, 0.2362, 0.08068, 4.914e-03] + - [-0.7354, -0.3178, -0.1206, -4.113e-03] + - [-0.06933, -0.2943, -0.08137, 0.01491] + - [0.02549, -0.04733, -0.03728, -0.02041] + note: |- + Reaction index: Chemkin #2036; RMG #109902 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), C6H8O(7194); +- equation: O2(16) + C4H4O3(18981) <=> O2(16) + C4H4O3(18964) # Reaction 2036 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.18, -8.014e-06, -5.592e-06, -3.157e-06] + - [23.33, 5.764e-06, 4.022e-06, 2.271e-06] + - [-0.05347, -9.788e-08, -6.829e-08, -3.855e-08] + - [-0.03556, 4.922e-08, 3.435e-08, 1.939e-08] + - [-0.01173, 2.2e-08, 1.535e-08, 8.665e-09] + - [-4.061e-03, 1.591e-09, 1.11e-09, 6.268e-10] + note: |- + Reaction index: Chemkin #2037; RMG #109847 + PDep reaction: PDepNetwork #1577 + Flux pairs: C4H4O3(18981), C4H4O3(18964); O2(16), O2(16); +- equation: O2(16) + C4H4O3(18981) <=> O2(16) + C4H4O3(18324) # Reaction 2037 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.58, -7.937e-06, -5.538e-06, -3.126e-06] + - [24.94, 5.79e-06, 4.04e-06, 2.281e-06] + - [0.4334, -1.067e-07, -7.444e-08, -4.202e-08] + - [0.05194, 4.035e-08, 2.816e-08, 1.59e-08] + - [7.304e-03, 1.867e-08, 1.303e-08, 7.353e-09] + - [8.978e-03, 1.324e-09, 9.242e-10, 5.218e-10] + note: |- + Reaction index: Chemkin #2038; RMG #109848 + PDep reaction: PDepNetwork #1577 + Flux pairs: C4H4O3(18981), C4H4O3(18324); O2(16), O2(16); +- equation: C6H8O(8619) <=> C6H8O(7508) # Reaction 2038 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.79, 3.296, -0.3482, -0.1004] + - [25.75, 0.2426, 0.1391, 0.05022] + - [-3.022, 0.3817, 0.1276, -1.515e-03] + - [-0.7464, -0.04025, -0.02009, -4.954e-03] + - [-0.2481, -0.1016, -0.01476, 0.01399] + - [-0.08208, -2.7e-03, -1.22e-03, 3.135e-04] + note: |- + Reaction index: Chemkin #2039; RMG #109898 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), C6H8O(7508); +- equation: C6H8O(8619) <=> H_rad(19) + C6H7O(1786) # Reaction 2039 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.46, 0.353, -0.174, 9.627e-03] + - [25.13, 1.03, -0.03935, -0.03178] + - [-0.5829, 0.4194, 0.04922, -0.0328] + - [-0.3199, 0.06739, 0.04609, 1.158e-03] + - [-0.1113, -0.05184, 0.01184, 8.865e-03] + - [-0.02406, -0.05083, -5.992e-03, 4.548e-03] + note: |- + Reaction index: Chemkin #2040; RMG #109903 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1786); +- equation: C6H8O(8619) <=> H_rad(19) + C6H7O(1777) # Reaction 2040 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.79, 0.7875, -0.2428, -4.891e-03] + - [27.67, 0.9177, 0.06178, -0.03939] + - [-0.6425, 0.2419, 0.07485, -0.01361] + - [-0.3098, -0.01447, 0.03525, 0.01086] + - [-0.1008, -0.06429, -2.333e-03, 0.01095] + - [-0.02558, -0.03676, -0.0135, 2.457e-03] + note: |- + Reaction index: Chemkin #2041; RMG #109904 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1777); +- equation: C6H8O(8619) <=> H_rad(19) + C6H7O(1325) # Reaction 2041 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.5, 1.146, -0.3593, -0.07347] + - [29.52, 0.4771, 0.1889, 0.02767] + - [-0.9869, 0.2112, 0.03801, -0.01524] + - [-0.3867, 0.0129, 0.02163, 5.2e-03] + - [-0.1445, -0.04754, 2.626e-03, 0.01189] + - [-0.03931, -0.03079, -0.01344, 1.412e-03] + note: |- + Reaction index: Chemkin #2042; RMG #109906 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1325); +- equation: C6H8O(8619) <=> R1_44(40) + C5H5O(1347) # Reaction 2042 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.59, 1.731, -0.1577, -0.0637] + - [30.57, 0.08747, 0.0528, 0.0218] + - [-2.712, 0.1505, 0.07339, 0.018] + - [-0.8976, -6.321e-03, -3.791e-03, -1.167e-03] + - [-0.2191, -0.05002, -0.01905, -9.562e-05] + - [-0.01554, -0.01555, -7.589e-03, -2.013e-03] + note: |- + Reaction index: Chemkin #2043; RMG #109907 + PDep reaction: PDepNetwork #1584 + Flux pairs: C6H8O(8619), R1_44(40); C6H8O(8619), C5H5O(1347); +- equation: C4H4O3(18324) <=> C4H4O3(19091) # Reaction 2043 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.349, 3.349, -0.2832, -0.04359] + - [-0.3379, 0.2273, 0.07064, -9.74e-03] + - [-1.111, -0.03167, 0.01098, 0.01898] + - [-0.5588, -0.03174, -3.201e-03, 8.964e-03] + - [-0.2111, 4.696e-03, 2.932e-03, 1.286e-03] + - [-0.03535, 0.01727, 6.454e-03, -4.449e-04] + note: |- + Reaction index: Chemkin #2044; RMG #108934 + PDep reaction: PDepNetwork #1516 + Flux pairs: C4H4O3(18324), C4H4O3(19091); +- equation: C4H4O3(18964) <=> C4H4O3(19091) # Reaction 2044 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.896, 3.436, -0.2491, -0.04189] + - [-2.151, 0.3267, 0.1145, -3.266e-03] + - [-1.115, -4.151e-03, 0.02214, 0.02066] + - [-0.4577, -0.02535, -4.669e-03, 5.967e-03] + - [-0.1358, 5.995e-03, 1.259e-03, -7.658e-04] + - [-0.01601, 0.01589, 5.93e-03, -4.674e-04] + note: |- + Reaction index: Chemkin #2045; RMG #108981 + PDep reaction: PDepNetwork #1570 + Flux pairs: C4H4O3(18964), C4H4O3(19091); +- equation: C4H4O3(18981) <=> C4H4O3(19091) # Reaction 2045 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.473, 0.3523, -0.08412, 0.04656] + - [3.476, 0.3981, -0.03747, 0.04174] + - [-0.9535, 0.06664, 0.05313, 8.854e-03] + - [-0.4632, -0.03311, 0.04443, 2.073e-03] + - [-0.195, -7.642e-03, 0.01428, -2.491e-04] + - [-0.07748, 0.0203, 1.3e-03, -2.244e-03] + note: |- + Reaction index: Chemkin #2046; RMG #109077 + PDep reaction: PDepNetwork #1571 + Flux pairs: C4H4O3(18981), C4H4O3(19091); +- equation: C2H5(127) + C6H6O(1445) <=> H_rad(19) + C8H10O(1397) # Reaction 2046 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1245, -1.826, -0.1728, -0.03668] + - [7.64, 0.6196, -0.102, 0.01434] + - [0.6568, 0.4266, -0.05676, -0.01192] + - [0.1163, 0.247, 0.01136, -0.0198] + - [-0.04711, 0.07642, 0.03304, -0.01848] + - [-0.05718, -8.691e-03, 0.02787, -7.415e-03] + note: |- + Reaction index: Chemkin #2047; RMG #113871 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C8H10O(1397); C2H5(127), H_rad(19); +- equation: C2H5(127) + C6H6O(1445) <=> H_rad(19) + C8H10O(1422) # Reaction 2047 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.588, -1.523, -0.09837, -1.513e-03] + - [6.802, 0.771, -0.1335, -0.01315] + - [0.4011, 0.387, -0.01614, -0.02428] + - [-0.1361, 0.08319, 0.04762, -0.01663] + - [-0.05216, -0.02803, 0.0392, -2.054e-04] + - [0.02356, -0.01898, 8.735e-03, 7.244e-03] + note: |- + Reaction index: Chemkin #2048; RMG #113872 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C8H10O(1422); C2H5(127), H_rad(19); +- equation: C2H5(127) + C6H6O(1445) <=> R1_44(40) + C7H8O(1423) # Reaction 2048 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.989, -1.859, -0.1759, -0.03922] + - [7.174, 0.5984, -0.09459, 0.01758] + - [0.709, 0.4152, -0.06195, -8.407e-03] + - [0.1144, 0.2525, 3.367e-03, -0.01765] + - [-0.04901, 0.08617, 0.02722, -0.01907] + - [-0.05852, -2.47e-03, 0.02659, -9.684e-03] + note: |- + Reaction index: Chemkin #2049; RMG #113873 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C7H8O(1423); C2H5(127), R1_44(40); +- equation: C2H5(127) + C6H6O(1445) <=> H_rad(19) + C8H10O(1374) # Reaction 2049 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.415, -2.544, -0.4464, -0.02909] + - [10.75, 1.241, 0.02617, -0.01938] + - [0.9529, 0.5337, -2.301e-03, -0.03842] + - [0.1348, 0.2752, 0.06262, -0.02546] + - [-0.06008, 0.05531, 0.06364, 5.57e-04] + - [-0.07445, -0.03736, 0.02759, 0.01064] + note: |- + Reaction index: Chemkin #2050; RMG #113874 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C8H10O(1374); C2H5(127), H_rad(19); +- equation: C2H5(127) + C6H6O(1445) <=> C2H4(103) + C6H7O(1325) # Reaction 2050 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.234, -2.732, -0.5002, -0.03863] + - [10.19, 1.272, 0.03175, -0.02429] + - [0.9852, 0.5931, 0.01966, -0.02683] + - [0.1244, 0.3023, 0.06443, -0.01954] + - [-0.07969, 0.04819, 0.05255, -4.642e-03] + - [-0.08439, -0.04276, 0.02368, 5.584e-03] + note: |- + Reaction index: Chemkin #2051; RMG #113875 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C6H7O(1325); C2H5(127), C2H4(103); +- equation: C2H5(127) + C6H6O(1445) <=> R1_44(40) + C7H8O(7420) # Reaction 2051 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.16, -3.326, -0.7669, -0.1013] + - [15.59, 2.3, 0.148, -0.06275] + - [0.2944, 0.4506, 0.1967, -5.387e-03] + - [-0.07858, 0.05878, 0.09498, 0.03005] + - [-0.06468, -0.02165, 7.033e-03, 0.01094] + - [-0.05685, -0.02665, -9.607e-03, -1.307e-03] + note: |- + Reaction index: Chemkin #2052; RMG #113877 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C7H8O(7420); C2H5(127), R1_44(40); +- equation: C2H5(127) + C6H6O(1445) <=> R1_44(40) + C7H8O(13282) # Reaction 2052 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.695, -5.535, -1.131, -0.08384] + - [12.9, 3.54, 0.2699, -0.09545] + - [-0.3253, 0.6643, 0.1903, -1.564e-04] + - [-0.1851, 0.215, 0.09291, 0.0111] + - [-0.05297, 0.0712, 0.0306, 4.721e-03] + - [-0.04802, -0.01215, 3.208e-03, 9.386e-04] + note: |- + Reaction index: Chemkin #2053; RMG #113878 + PDep reaction: PDepNetwork #1728 + Flux pairs: C6H6O(1445), C7H8O(13282); C2H5(127), R1_44(40); +- equation: NC3H7O(261) <=> [CH2][O](2650) + C2H5(127) # Reaction 2053 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.66, 1.804, -0.1184, -0.0499] + - [25.45, 0.1415, 0.0784, 0.02576] + - [-0.1965, -0.01873, -7.534e-03, 3.871e-04] + - [-3.105e-03, -0.01598, -9.72e-03, -3.954e-03] + - [-9.997e-03, 8.151e-04, -2.97e-06, -4.938e-04] + - [-0.02645, 5.226e-03, 3.184e-03, 1.318e-03] + note: |- + Reaction index: Chemkin #2054; RMG #16991 + PDep reaction: PDepNetwork #179 + Flux pairs: NC3H7O(261), [CH2][O](2650); NC3H7O(261), C2H5(127); +- equation: CH2O(86) + C3H6(177) <=> [CH2][O](2650) + C3H6(177) # Reaction 2054 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.41, -6.969e-06, -4.863e-06, -2.745e-06] + - [26.55, 4.563e-06, 3.184e-06, 1.798e-06] + - [0.5306, -1.058e-07, -7.379e-08, -4.165e-08] + - [0.1471, 2.434e-08, 1.699e-08, 9.589e-09] + - [0.0375, 1.338e-08, 9.338e-09, 5.271e-09] + - [8.63e-03, 2.13e-09, 1.486e-09, 8.391e-10] + note: |- + Reaction index: Chemkin #2055; RMG #47290 + PDep reaction: PDepNetwork #502 + Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C3H6(177) <=> [CH2][O](2650) + C3H6(177) # Reaction 2055 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.39, -6.915e-06, -4.825e-06, -2.724e-06] + - [26.08, 4.526e-06, 3.158e-06, 1.783e-06] + - [0.5187, -1.042e-07, -7.272e-08, -4.105e-08] + - [0.1422, 2.441e-08, 1.703e-08, 9.614e-09] + - [0.0404, 1.326e-08, 9.253e-09, 5.224e-09] + - [0.01261, 2.112e-09, 1.474e-09, 8.321e-10] + note: |- + Reaction index: Chemkin #2056; RMG #47777 + PDep reaction: PDepNetwork #500 + Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C2H4(103) <=> [CH2][O](2650) + C2H4(103) # Reaction 2056 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.17, -6.608e-06, -4.611e-06, -2.603e-06] + - [26.55, 4.306e-06, 3.004e-06, 1.696e-06] + - [0.4824, -9.472e-08, -6.609e-08, -3.731e-08] + - [0.1453, 2.485e-08, 1.734e-08, 9.789e-09] + - [0.04419, 1.245e-08, 8.687e-09, 4.904e-09] + - [0.01373, 1.962e-09, 1.369e-09, 7.729e-10] + note: |- + Reaction index: Chemkin #2057; RMG #51195 + PDep reaction: PDepNetwork #646 + Flux pairs: C2H4(103), C2H4(103); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + CH2O(86) <=> [CH2][O](2650) + [CH2][O](2650) # Reaction 2057 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.68, -0.228, -0.1299, -0.04736] + - [46.23, 0.2024, 0.1094, 0.03423] + - [-0.1702, 0.0229, 0.01717, 9.983e-03] + - [-0.08179, -4.243e-03, -1.517e-03, 4.186e-04] + - [-0.02945, -3.282e-03, -1.956e-03, -7.513e-04] + - [-7.024e-03, -1.295e-03, -8.366e-04, -3.953e-04] + note: |- + Reaction index: Chemkin #2058; RMG #53453 + PDep reaction: PDepNetwork #720 + Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + CH2O(86) <=> CH2O(86) + [CH2][O](2650) # Reaction 2058 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.94, -5.885e-06, -4.107e-06, -2.318e-06] + - [46.77, 4.037e-06, 2.817e-06, 1.59e-06] + - [0.1602, -3.536e-08, -2.467e-08, -1.392e-08] + - [0.05336, 4.317e-08, 3.012e-08, 1.7e-08] + - [0.01231, 1.929e-08, 1.346e-08, 7.6e-09] + - [2.197e-03, 4.727e-09, 3.299e-09, 1.862e-09] + note: |- + Reaction index: Chemkin #2059; RMG #53774 + PDep reaction: PDepNetwork #719 + Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); +- equation: CH2O(86) + CH2O(86) <=> CH2O(86) + [CH2][O](2650) # Reaction 2059 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-52.22, -7.312e-06, -5.102e-06, -2.88e-06] + - [46.8, 4.825e-06, 3.366e-06, 1.9e-06] + - [0.1755, -1.191e-07, -8.307e-08, -4.689e-08] + - [0.07208, 2.27e-08, 1.584e-08, 8.941e-09] + - [0.03041, 1.457e-08, 1.017e-08, 5.739e-09] + - [0.01175, 2.469e-09, 1.723e-09, 9.726e-10] + note: |- + Reaction index: Chemkin #2060; RMG #54004 + PDep reaction: PDepNetwork #718 + Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); +- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2060 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.71, -9.128e-06, -6.369e-06, -3.596e-06] + - [26.23, 6.125e-06, 4.274e-06, 2.413e-06] + - [0.5454, -1.709e-07, -1.193e-07, -6.732e-08] + - [0.1034, 1.742e-08, 1.215e-08, 6.861e-09] + - [0.02132, 1.896e-08, 1.323e-08, 7.467e-09] + - [6.404e-03, 3.819e-09, 2.665e-09, 1.504e-09] + note: |- + Reaction index: Chemkin #2061; RMG #62027 + PDep reaction: PDepNetwork #778 + Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2061 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.01, -5.948e-06, -4.15e-06, -2.343e-06] + - [25.55, 4.253e-06, 2.967e-06, 1.675e-06] + - [0.5365, -1.317e-07, -9.187e-08, -5.186e-08] + - [0.1377, -1.574e-09, -1.099e-09, -6.204e-10] + - [0.03711, 8.224e-09, 5.738e-09, 3.24e-09] + - [0.0155, 1.281e-09, 8.94e-10, 5.047e-10] + note: |- + Reaction index: Chemkin #2062; RMG #62166 + PDep reaction: PDepNetwork #777 + Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2062 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.24, -4.351e-06, -3.036e-06, -1.714e-06] + - [27.01, 2.897e-06, 2.022e-06, 1.141e-06] + - [0.5275, -6.705e-08, -4.679e-08, -2.641e-08] + - [0.129, 9.765e-09, 6.813e-09, 3.846e-09] + - [0.0165, 1.08e-08, 7.536e-09, 4.254e-09] + - [-9.234e-04, 2.698e-09, 1.883e-09, 1.063e-09] + note: |- + Reaction index: Chemkin #2063; RMG #62253 + PDep reaction: PDepNetwork #776 + Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2063 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.13, -9.686e-06, -6.759e-06, -3.816e-06] + - [27.34, 6.53e-06, 4.557e-06, 2.572e-06] + - [0.3327, -1.849e-07, -1.29e-07, -7.282e-08] + - [0.06805, 1.562e-08, 1.09e-08, 6.154e-09] + - [0.01389, 1.998e-08, 1.394e-08, 7.871e-09] + - [5.252e-03, 4.121e-09, 2.875e-09, 1.623e-09] + note: |- + Reaction index: Chemkin #2064; RMG #62336 + PDep reaction: PDepNetwork #775 + Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2064 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.5, -8.58e-06, -5.987e-06, -3.38e-06] + - [27.02, 5.755e-06, 4.015e-06, 2.267e-06] + - [0.5607, -1.601e-07, -1.117e-07, -6.307e-08] + - [0.1349, 1.671e-08, 1.166e-08, 6.582e-09] + - [0.03365, 1.777e-08, 1.24e-08, 7.002e-09] + - [0.0103, 3.542e-09, 2.471e-09, 1.395e-09] + note: |- + Reaction index: Chemkin #2065; RMG #69326 + PDep reaction: PDepNetwork #853 + Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2065 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.98, -0.2041, -0.1097, -0.03498] + - [25.27, 0.2601, 0.1349, 0.03847] + - [0.09502, -0.0361, -0.01177, 3.12e-03] + - [0.02902, -0.02434, -0.01496, -6.135e-03] + - [0.02483, -1.695e-04, -1.361e-03, -1.708e-03] + - [0.01411, 3.481e-03, 1.923e-03, 5.758e-04] + note: |- + Reaction index: Chemkin #2066; RMG #69398 + PDep reaction: PDepNetwork #852 + Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2066 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.95, -8.598e-06, -6.0e-06, -3.387e-06] + - [25.32, 5.769e-06, 4.025e-06, 2.272e-06] + - [0.492, -1.608e-07, -1.122e-07, -6.332e-08] + - [0.1519, 1.66e-08, 1.158e-08, 6.538e-09] + - [0.05971, 1.787e-08, 1.247e-08, 7.039e-09] + - [0.03584, 3.6e-09, 2.512e-09, 1.418e-09] + note: |- + Reaction index: Chemkin #2067; RMG #69515 + PDep reaction: PDepNetwork #851 + Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2067 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.65, -8.429e-06, -5.881e-06, -3.32e-06] + - [26.96, 5.651e-06, 3.943e-06, 2.226e-06] + - [0.5154, -1.568e-07, -1.094e-07, -6.174e-08] + - [0.16, 1.679e-08, 1.171e-08, 6.612e-09] + - [0.03889, 1.754e-08, 1.224e-08, 6.908e-09] + - [9.812e-03, 3.513e-09, 2.452e-09, 1.384e-09] + note: |- + Reaction index: Chemkin #2068; RMG #69624 + PDep reaction: PDepNetwork #850 + Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2068 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.93, -0.3295, -0.1799, -0.05909] + - [25.56, 0.235, 0.1138, 0.0238] + - [0.2065, 0.05026, 0.03361, 0.01588] + - [0.0139, 7.861e-03, 7.387e-03, 5.486e-03] + - [-0.02442, -2.177e-04, 5.557e-04, 1.009e-03] + - [-0.01302, -7.204e-04, -5.485e-04, -2.525e-04] + note: |- + Reaction index: Chemkin #2069; RMG #69706 + PDep reaction: PDepNetwork #849 + Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2069 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.33, -8.429e-06, -5.881e-06, -3.32e-06] + - [26.05, 5.652e-06, 3.943e-06, 2.226e-06] + - [0.5725, -1.565e-07, -1.092e-07, -6.165e-08] + - [0.1366, 1.696e-08, 1.184e-08, 6.682e-09] + - [0.04044, 1.767e-08, 1.233e-08, 6.959e-09] + - [8.212e-03, 3.604e-09, 2.515e-09, 1.42e-09] + note: |- + Reaction index: Chemkin #2070; RMG #69826 + PDep reaction: PDepNetwork #848 + Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2070 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.31, -4.875e-05, -3.402e-05, -1.92e-05] + - [25.38, 4.658e-05, 3.25e-05, 1.835e-05] + - [0.5002, -3.083e-06, -2.151e-06, -1.214e-06] + - [0.1273, -1.052e-06, -7.342e-07, -4.145e-07] + - [0.0226, -1.45e-07, -1.012e-07, -5.714e-08] + - [2.924e-03, 8.226e-09, 5.738e-09, 3.238e-09] + note: |- + Reaction index: Chemkin #2071; RMG #73942 + PDep reaction: PDepNetwork #879 + Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2071 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.82, -1.031e-03, -7.184e-04, -4.046e-04] + - [26.99, -3.395e-04, -2.361e-04, -1.324e-04] + - [0.1357, 4.869e-04, 3.395e-04, 1.914e-04] + - [-0.1458, 4.842e-04, 3.373e-04, 1.897e-04] + - [-0.1399, 2.638e-04, 1.836e-04, 1.031e-04] + - [-0.06847, 8.144e-05, 5.657e-05, 3.166e-05] + note: |- + Reaction index: Chemkin #2072; RMG #74033 + PDep reaction: PDepNetwork #878 + Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2072 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.44, -0.1033, -0.06703, -0.03268] + - [25.75, 0.07485, 0.04734, 0.0218] + - [0.2199, 0.02224, 0.01501, 7.902e-03] + - [-0.09906, 6.273e-03, 4.423e-03, 2.531e-03] + - [-0.06605, -2.636e-04, -3.769e-05, 1.292e-04] + - [-7.772e-03, -2.207e-03, -1.416e-03, -6.689e-04] + note: |- + Reaction index: Chemkin #2073; RMG #74101 + PDep reaction: PDepNetwork #877 + Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2073 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.81, -9.663e-06, -6.743e-06, -3.806e-06] + - [28.12, 6.455e-06, 4.504e-06, 2.543e-06] + - [0.1951, -4.943e-08, -3.449e-08, -1.946e-08] + - [0.05977, -4.555e-08, -3.178e-08, -1.794e-08] + - [0.01433, 2.596e-08, 1.811e-08, 1.023e-08] + - [3.877e-03, 5.927e-09, 4.136e-09, 2.335e-09] + note: |- + Reaction index: Chemkin #2074; RMG #76176 + PDep reaction: PDepNetwork #876 + Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2074 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.05, -0.2306, -0.1241, -0.03962] + - [25.63, 0.2848, 0.1468, 0.04072] + - [0.03354, -0.02688, -4.758e-03, 7.26e-03] + - [-0.02132, -0.03181, -0.01885, -7.063e-03] + - [6.08e-03, -1.896e-03, -2.898e-03, -2.811e-03] + - [5.976e-03, 6.302e-03, 3.254e-03, 7.557e-04] + note: |- + Reaction index: Chemkin #2075; RMG #107061 + PDep reaction: PDepNetwork #1466 + Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2075 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.25, -0.3589, -0.189, -0.05626] + - [26.47, 0.2739, 0.1289, 0.02436] + - [0.1235, 0.06576, 0.04281, 0.01913] + - [-0.06726, 9.945e-03, 9.206e-03, 6.661e-03] + - [-0.05228, -4.64e-03, -1.601e-03, 5.958e-04] + - [-0.0144, -5.033e-03, -2.896e-03, -9.83e-04] + note: |- + Reaction index: Chemkin #2076; RMG #107136 + PDep reaction: PDepNetwork #1465 + Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2076 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.93, -0.352, -0.1858, -0.05554] + - [25.43, 0.2734, 0.1309, 0.02679] + - [0.03004, 0.07582, 0.04747, 0.02015] + - [-0.1348, 0.01057, 0.01013, 7.45e-03] + - [-0.09063, -7.054e-03, -2.718e-03, 4.551e-04] + - [-0.02974, -7.523e-03, -4.372e-03, -1.547e-03] + note: |- + Reaction index: Chemkin #2077; RMG #107222 + PDep reaction: PDepNetwork #1464 + Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2077 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.79, -0.1144, -0.0702, -0.03044] + - [26.06, 0.1468, 0.08832, 0.03651] + - [0.06132, -0.02206, -0.0107, -1.812e-03] + - [-0.02343, -0.01377, -9.308e-03, -4.81e-03] + - [0.01015, 6.274e-04, -7.087e-06, -4.362e-04] + - [0.01458, 3.173e-03, 2.021e-03, 9.326e-04] + note: |- + Reaction index: Chemkin #2078; RMG #107301 + PDep reaction: PDepNetwork #1463 + Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); +- equation: C3H6(177) + C6H8O(3458) <=> R1_44(40) + C8H11O(10) # Reaction 2078 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.5, -5.28e-09, -3.684e-09, -2.08e-09] + - [25.65, 3.124e-09, 2.18e-09, 1.231e-09] + - [0.1778, 6.154e-11, 4.294e-11, 2.424e-11] + - [-2.269e-03, -6.093e-12, -4.242e-12, -2.391e-12] + - [-9.633e-03, 4.141e-12, 2.884e-12, 1.628e-12] + - [-5.345e-03, 2.329e-12, 1.637e-12, 9.308e-13] + note: |- + Reaction index: Chemkin #2079; RMG #116725 + PDep reaction: PDepNetwork #609 + Flux pairs: C6H8O(3458), C8H11O(10); C3H6(177), R1_44(40); diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt new file mode 100755 index 0000000..0b869b4 --- /dev/null +++ b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt @@ -0,0 +1,3670 @@ +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +Ne +1 Ne u0 p4 c0 + +2BF(1) +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {1,S} {8,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +2BF_radical_0(2) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {1,S} {7,D} {20,S} +9 C u1 p0 c0 {4,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +2BF_peroxyl_0(3) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {7,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_1(4) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {4,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_1(5) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_2(6) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {3,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_2(7) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_3(8) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u1 p0 c0 {3,S} {5,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_3(9) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {5,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(10) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {9,D} +7 C u0 p0 c0 {8,D} {9,S} {19,S} +8 C u0 p0 c0 {1,S} {7,D} {20,S} +9 C u1 p0 c0 {6,D} {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(11) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {9,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {2,S} {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(12) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {9,S} {19,S} +8 C u0 p0 c0 {1,S} {9,D} {20,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(13) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {9,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {10,D} +9 C u0 p0 c0 {2,S} {10,S} {11,D} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 C u0 p0 c0 {1,S} {9,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(14) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(15) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {11,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {21,S} +10 C u0 p0 c0 {9,S} {11,D} {22,S} +11 C u0 p0 c0 {1,S} {2,S} {10,D} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} + +O2(16) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +hydroperoxyl(17) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OH_rad(18) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H_rad(19) +multiplicity 2 +1 H u1 p0 c0 + +PB8(20) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +PB9(21) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u1 p0 c0 {1,S} {4,S} {5,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +PB10(22) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {8,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {21,S} +9 C u1 p0 c0 {1,S} {5,S} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C8H12O(1300) +multiplicity 3 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {8,D} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {1,S} {6,D} {21,S} +9 C u1 p0 c0 {4,S} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +NC3H7(175) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5O(1326) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C8H12O(1334) +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {2,S} {7,D} {20,S} +9 C u0 p0 c0 {1,D} {2,S} {21,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +NC3H7O2(178) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C2H5(127) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +IC3H7(176) +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C5H5O3(1619) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} + +R1_44(40) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C5H5O3(1621) +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {5,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} + +C6H7O(1325) +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u1 p0 c0 {2,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H7O(1785) +multiplicity 2 +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C3H6OOH1-3(195) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C8H12O(1732) +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,D} {3,S} {21,S} +9 C u0 p1 c0 {2,S} {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +C8H12O(1331) +1 O u0 p1 c+1 {7,S} {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p1 c-1 {1,D} {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C5H5O3(1620) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} + +C8H10O(1422) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C6H7O(1786) +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u1 p0 c0 {1,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} + +C8H12O(1825) +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {8,D} {9,S} +8 C u0 p0 c0 {2,S} {7,D} {20,S} +9 C u0 p0 c0 {1,D} {7,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C3H6(177) +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H4(103) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C8H12O(1354) +multiplicity 3 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {9,S} {20,S} +8 C u0 p0 c0 {1,S} {9,D} {21,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +IC3H7O2(180) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H5O(1347) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CH3O2(122) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C8H12O(1531) +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {1,S} {9,D} {21,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +C8H13O(1572) +multiplicity 2 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,D} {4,S} {5,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u1 p0 c0 {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C8H11O(1442) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u1 p0 c0 {2,S} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H11O(1433) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {9,D} {17,S} +8 C u1 p0 c0 {2,S} {18,S} {19,S} +9 C u0 p0 c0 {1,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H11O(2185) +multiplicity 2 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H12O(1339) +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {1,D} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +PC4H9(264) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H5O(2020) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {6,D} {7,S} +3 C u0 p0 c0 {5,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {2,D} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C6H7O3(1959) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {14,S} +9 C u0 p0 c0 {1,S} {8,D} {16,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} + +C8H13O(1583) +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {1,D} {5,S} {22,S} +9 C u1 p0 c0 {4,S} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} + +CHCHO(145) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C6H7O(1912) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +P3-2(60) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +NC3H7O2H(179) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C8H12O(1363) +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {8,S} {9,D} {20,S} +8 C u0 p0 c0 {1,D} {7,S} {21,S} +9 C u0 p0 c0 {6,D} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +NC3H7O(261) +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CH2O(86) +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C6H6O(1445) +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {4,D} {11,S} +7 C u0 p0 c0 {5,D} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C#CCCCC(1348) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +CH2CO(107) +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +hcch(101) +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CdCCdCCJdO(406) +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {1,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C8H13O2(2658) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,S} {23,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {5,S} {10,D} +9 C u1 p0 c0 {6,S} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {2,S} + +CH2CHO(73) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +H2(23) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CO(108) +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +C8H13O2(2841) +multiplicity 2 +1 O u0 p2 c0 {10,S} {23,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u0 p0 c0 {1,S} {9,D} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {1,S} + +C8H12O2(3210) +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {10,S} {21,S} +10 C u0 p0 c0 {2,D} {9,S} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} + +C5H5O(2021) +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H5-N(188) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C8H12O2(2847) +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {9,S} {22,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {10,S} {21,S} +9 C u0 p0 c0 {1,S} {2,S} {10,D} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {2,S} + +C8H12O2(2871) +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {22,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {10,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {5,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +C8H12O2(3189) +multiplicity 3 +1 O u0 p2 c0 {10,S} {22,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {7,D} {18,S} +7 C u0 p0 c0 {2,S} {6,D} {8,S} +8 C u1 p0 c0 {7,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +C2H5O2(128) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C8H12O2(3601) +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {10,S} {22,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {3,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {2,S} {9,D} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +C4H5(3408) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C8H12O2(3461) +multiplicity 3 +1 O u0 p2 c0 {9,S} {22,S} +2 O u0 p2 c0 {9,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {10,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {8,S} {9,S} {20,S} +8 C u0 p0 c0 {7,S} {10,D} {21,S} +9 C u0 p0 c0 {1,S} {2,D} {7,S} +10 C u1 p0 c0 {5,S} {8,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {1,S} + +c-C4H5(852) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C8H12O2(3525) +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {22,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {14,S} +4 C u0 p0 c0 {3,S} {8,S} {13,S} {15,S} +5 C u0 p0 c0 {6,S} {9,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {10,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {5,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +C2H2O(2693) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C4H8-1(270) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C8H12O2(4192) +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {22,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {14,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {4,S} {9,D} +8 C u0 p0 c0 {6,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {2,S} + +P1_44(41) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +H2O2(28) +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C6H11O(3037) +multiplicity 2 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u1 p0 c0 {2,S} {3,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +CH3CO(104) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C7H8O(1423) +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C8H13O(1335) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {4,S} {9,D} +8 C u1 p0 c0 {5,S} {9,S} {21,S} +9 C u0 p0 c0 {7,D} {8,S} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C7H8O(4707) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H8O(4800) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {11,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H8O(4797) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {7,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {8,D} {12,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C6H8O(4572) +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u1 p0 c0 {4,S} {6,S} {13,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H10O(1374) +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {9,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {1,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(4207) +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {2,S} {9,D} {14,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(5215) +multiplicity 3 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {9,S} {14,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 C u1 p0 c0 {7,S} {16,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H10O(5230) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {13,S} +8 C u0 p0 c0 {6,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(5316) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {8,D} {13,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {9,D} {14,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {7,D} {16,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H13O(2200) +multiplicity 2 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C5H5O3(1765) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {7,D} {8,S} {11,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 C u1 p0 c0 {5,D} {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} + +C8H13O(5152) +multiplicity 2 +1 O u1 p2 c0 {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {3,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 C u0 p0 c0 {1,S} {6,D} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} + +C5H5O5(5963) +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {8,S} +4 O u0 p2 c0 {2,S} {15,S} +5 O u1 p2 c0 {3,S} +6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {8,D} +8 C u0 p0 c0 {3,S} {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {1,S} {9,D} {14,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {4,S} + +C6H8O(5930) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H10O(5314) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {4,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {16,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C4H5O2(4012) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +C6H8O(5069) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C6H8O(4568) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {12,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H8O(3458) +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H8O(1844) +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 C u0 p0 c0 {3,D} {7,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {1,S} {7,D} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} + +C5H4O4(5985) +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {13,S} +4 O u0 p2 c0 {9,D} +5 C u0 p0 c0 {2,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {9,S} +7 C u0 p0 c0 {5,S} {8,D} {10,S} +8 C u0 p0 c0 {1,S} {7,D} {11,S} +9 C u0 p0 c0 {4,D} {6,S} {12,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {3,S} + +C6H8O(5080) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C5H3O3(7177) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u1 p2 c0 {5,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {9,S} +7 C u0 p0 c0 {1,S} {6,D} {10,S} +8 C u0 p0 c0 {3,D} {4,S} {11,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} + +C7H8O(3872) +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {1,S} {5,D} {15,S} +7 C u0 p0 c0 {5,S} {8,D} {16,S} +8 C u0 p0 c0 {4,D} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H8O(4569) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C5H3O5(7308) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {10,D} +5 O u1 p2 c0 {2,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +7 C u0 p0 c0 {3,D} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {11,S} +9 C u0 p0 c0 {1,S} {8,D} {12,S} +10 C u0 p0 c0 {4,D} {6,S} {13,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} + +C5H3O3(7265) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {11,S} +8 C u1 p0 c0 {3,D} {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H3O2(7266) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} + +C6H7O(1777) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {3,D} {7,S} {11,S} +7 C u1 p0 c0 {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C4H3O4(7310) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {6,D} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {10,S} +8 C u0 p0 c0 {1,S} {7,D} {11,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} + +C7H8O(4796) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {2,S} {8,D} {13,S} +7 C u0 p0 c0 {4,S} {5,D} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C8H10O(1397) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C8H10O(8037) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} + +C6H8O(3457) +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H10O(1884) +1 O u0 p2 c0 {5,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {1,S} {7,D} {19,S} +9 C u0 p1 c0 {2,S} {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H10O(8367) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {8,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(8231) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C4H3O4(7617) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u1 p2 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {4,S} {5,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {11,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {8,S} + +C8H12O2(3585) +multiplicity 3 +1 O u0 p2 c0 {10,S} {22,S} +2 O u1 p2 c0 {9,S} +3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {7,S} {10,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {2,S} {7,D} {8,S} +10 C u1 p0 c0 {1,S} {4,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +O(26) +multiplicity 3 +1 O u2 p2 c0 + +C6H8O(7508) +multiplicity 3 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C8H13O2(2655) +multiplicity 2 +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {3,S} {23,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u1 p0 c0 {3,S} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u0 p0 c0 {1,S} {9,D} {22,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {2,S} + +C8H13O2(2692) +multiplicity 2 +1 O u0 p2 c0 {7,S} {23,S} +2 O u1 p2 c0 {10,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {2,S} {9,D} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {1,S} + +C8H13O2(10272) +multiplicity 2 +1 O u0 p2 c0 {8,S} {23,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {10,S} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {5,S} {9,D} +9 C u0 p0 c0 {7,S} {8,D} {22,S} +10 C u1 p0 c0 {2,D} {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {1,S} + +C7H13O(10279) +multiplicity 2 +1 O u0 p2 c0 {6,S} {21,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u1 p0 c0 {7,S} {19,S} {20,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {1,S} + +C7H12O(3335) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C7H8O(4713) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 C u0 p1 c0 {2,S} {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +H2O(27) +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C8H11O(1346) +multiplicity 2 +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {8,D} {20,S} +7 C u0 p0 c0 {6,S} {9,D} {19,S} +8 C u1 p0 c0 {4,S} {6,D} +9 C u0 p0 c0 {1,D} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} + +C8H11O(1730) +multiplicity 2 +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {4,S} {5,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {20,S} +9 C u1 p0 c0 {1,D} {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} + +C8H11O(3608) +multiplicity 2 +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {9,D} {19,S} +8 C u1 p0 c0 {6,D} {20,S} +9 C u0 p0 c0 {1,D} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C6H7O3(2382) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {9,S} {14,S} +8 C u0 p0 c0 {1,S} {9,D} {15,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} + +C8H10O(1890) +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {1,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C5H5O3(3170) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {8,D} {11,S} +7 C u0 p0 c0 {5,D} {12,S} {13,S} +8 C u0 p0 c0 {3,D} {6,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C6H10(2733) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p1 c0 {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C8H11O(3731) +multiplicity 2 +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {7,S} {8,D} +6 C u1 p0 c0 {2,S} {3,S} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {1,D} {7,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C7H8O(7420) +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {11,S} +5 C u0 p0 c0 {3,S} {8,D} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 C u0 p0 c0 {1,D} {5,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C8H11O(7414) +multiplicity 2 +1 O u1 p2 c0 {7,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {8,S} {9,D} +7 C u0 p0 c0 {1,S} {2,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {18,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C3H3(149) +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C7H8O(13162) +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {4,S} {8,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p1 c0 {2,S} {3,S} +8 C u0 p0 c0 {1,D} {5,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C8H11O(8514) +multiplicity 2 +1 O u1 p2 c0 {9,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {3,S} {9,D} +7 C u0 p0 c0 {3,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 C u0 p0 c0 {1,S} {6,D} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C8H10O(4557) +multiplicity 3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u1 p0 c0 {2,S} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {1,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u1 p0 c0 {8,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C5H6O3(1629) +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} + +C6H8O(1809) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C6H8O(1955) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {4,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C5H5O3(1665) +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {4,S} {8,D} {10,S} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 C u1 p0 c0 {5,S} {6,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} + +C6H8(6849) +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u1 p0 c0 {3,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +cC6H8-13(1049) +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8O(8620) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H8O(6376) +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u1 p0 c0 {6,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H8O(8883) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C5H6O3(1630) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {5,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} + +C5H6O3(8642) +multiplicity 3 +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u1 p2 c0 {6,S} +4 C u0 p0 c0 {5,D} {6,S} {10,S} +5 C u0 p0 c0 {4,D} {7,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {8,D} +7 C u1 p0 c0 {1,S} {5,S} {11,S} +8 C u0 p0 c0 {6,D} {12,S} {13,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {2,S} + +C5H6O3(14455) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {8,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {2,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} + +C5H6O3(8639) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {7,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {2,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} + +C5H5O2(3323) +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,D} {5,S} {9,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {2,D} {4,S} {10,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H8(14272) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C5H5O2(14491) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H8(1196) +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C5H5O2(14481) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 O u1 p2 c0 {6,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {11,S} +6 C u0 p0 c0 {2,S} {7,D} {12,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C8H11O(13262) +multiplicity 2 +1 O u1 p2 c0 {9,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} +3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {18,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {7,D} {9,S} +7 C u0 p0 c0 {2,S} {6,D} {20,S} +8 C u0 p0 c0 {2,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {6,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} + +C4H5(3388) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C6H6O(2697) +multiplicity 3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {5,S} {8,S} +3 C u0 p0 c0 {2,D} {7,S} {9,S} +4 C u0 p0 c0 {6,S} {7,D} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {11,S} +6 C u1 p0 c0 {4,S} {12,S} {13,S} +7 C u1 p0 c0 {3,S} {4,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C4H5O2(7484) +multiplicity 2 +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u1 p0 c0 {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C3H5O(6833) +multiplicity 2 +1 O u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u1 p0 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CH2CHCHO(84) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C6H6O(15289) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {4,S} {5,D} {11,S} +7 C u0 p0 c0 {3,D} {12,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C6H6O(15175) +multiplicity 3 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {7,D} {9,S} +5 C u1 p0 c0 {2,S} {10,S} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 C u0 p0 c0 {1,D} {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C[C]CC(4509) +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p1 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +C6H6O(14760) +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C5H5O2(14579) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u1 p0 c0 {5,S} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {2,D} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C5H5O4(16142) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {9,D} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {1,S} {6,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {14,S} +9 C u0 p0 c0 {1,S} {3,D} {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} + +C8H12O2(3499) +1 O u0 p2 c0 {5,S} {22,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {2,D} {3,S} {10,S} +9 C u0 p0 c0 {5,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +C5H5O2(1649) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {9,S} +6 C u0 p0 c0 {4,S} {5,D} {10,S} +7 C u0 p0 c0 {4,D} {11,S} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C5H5O2(16623) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u1 p0 c0 {3,S} {6,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C8H10O(8046) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {4,D} {8,S} {16,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C5H5O4(16667) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {8,S} +3 O u0 p2 c0 {4,S} {6,S} +4 O u1 p2 c0 {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +6 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} +7 C u0 p0 c0 {1,S} {2,S} {5,S} {12,S} +8 C u0 p0 c0 {2,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} + +C6H8O(7194) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C5H5O4(14916) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {4,S} {7,S} +4 O u1 p2 c0 {3,S} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {5,S} {11,S} +7 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} +8 C u0 p0 c0 {2,S} {7,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} {14,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {9,S} + +C8H11O2(3480) +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 C u1 p0 c0 {8,S} {10,S} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} + +C6H7O3(1957) +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +5 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {9,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {5,S} {6,D} {14,S} +9 C u0 p0 c0 {6,S} {7,D} {16,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} + +C7H8O3(13179) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +5 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {5,S} {9,D} +7 C u0 p0 c0 {5,S} {10,D} {14,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 C u0 p0 c0 {6,D} {15,S} {16,S} +10 C u0 p0 c0 {7,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C4H5O(14585) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u1 p0 c0 {4,D} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5O(10382) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5O3(17401) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C7H8O(13282) +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 C u0 p0 c0 {5,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C4H5O3(17405) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u1 p2 c0 {6,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {4,S} {7,D} +7 C u0 p0 c0 {5,S} {6,D} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} + +C4H6O(10309) +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C4H5O5(18665) +multiplicity 2 +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {9,D} +5 O u1 p2 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +8 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +9 C u0 p0 c0 {4,D} {6,S} {8,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} + +C4H4O3(18324) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {2,S} {6,D} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H4O3(18964) +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 O u1 p2 c0 {5,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {3,D} {6,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H4O3(18981) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 C u0 p0 c0 {3,D} {4,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} + +C6H8O(8619) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C4H4O3(19091) +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {10,S} +7 C u0 p0 c0 {2,S} {6,D} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +[CH2][O](2650) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + From 9841a242bdda0ef693bd9b11622a8125aae92c27 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Mon, 26 Feb 2024 16:41:57 +0200 Subject: [PATCH 2/3] updated IDT script --- Cantera/IDT/ShockTube.ipynb | 246 +- .../Figures/IDT_vs_T/R0_0.5_1.0bar.png | Bin 23335 -> 0 bytes .../IDT_vs_T/R0_0.5_49.999999999999964bar.png | Bin 27006 -> 0 bytes .../IDT_vs_T/R0_0.5_7.071067811865473bar.png | Bin 27395 -> 0 bytes .../Figures/IDT_vs_T/R0_1.5_1.0bar.png | Bin 22608 -> 0 bytes .../IDT_vs_T/R0_1.5_49.999999999999964bar.png | Bin 25387 -> 0 bytes .../IDT_vs_T/R0_1.5_7.071067811865473bar.png | Bin 25155 -> 0 bytes .../R0_0.5_1.0bar_1035.6877323420074K.png | Bin 23527 -> 0 bytes .../R0_0.5_1.0bar_1111.8586088939567K.png | Bin 21316 -> 0 bytes .../R0_0.5_1.0bar_1200.1230769230767K.png | Bin 18116 -> 0 bytes .../R0_0.5_1.0bar_1303.6096256684493K.png | Bin 21002 -> 0 bytes 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| 1274 - .../RMG/cantera/chem_annotated.cti | 28133 -------------- .../RMG/cantera/chem_annotated.inp | 25971 ------------- .../RMG/cantera/chem_annotated.yaml | 30775 ---------------- .../RMG/cantera/species_dictionary.txt | 3670 -- .../{2BF_xmr_2038 => 2BTHF_2017}/input.yml | 0 .../Figures/IDT_vs_T/R0_0.5_20.0_bar.png | Bin 0 -> 24509 bytes .../Figures/IDT_vs_T/R0_1.0_20.0_bar.png | Bin 0 -> 25158 bytes .../Figures/IDT_vs_T/R0_1.5_20.0_bar.png | Bin 0 -> 24839 bytes .../IDTs/R0_0.5_20.0_bar_1001.72_K.png | Bin 0 -> 21231 bytes .../Figures/IDTs/R0_0.5_20.0_bar_1011.2_K.png | Bin 0 -> 20933 bytes .../IDTs/R0_0.5_20.0_bar_1020.85_K.png | Bin 0 -> 21051 bytes .../Figures/IDTs/R0_0.5_20.0_bar_1030.7_K.png | Bin 0 -> 21950 bytes .../IDTs/R0_0.5_20.0_bar_1040.73_K.png | Bin 0 -> 22222 bytes .../IDTs/R0_0.5_20.0_bar_1050.96_K.png | Bin 0 -> 22456 bytes .../IDTs/R0_0.5_20.0_bar_1061.39_K.png | Bin 0 -> 22212 bytes .../IDTs/R0_0.5_20.0_bar_1072.04_K.png | Bin 0 -> 22059 bytes 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Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chmech create mode 100644 Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chthermo create mode 100644 Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chtrans create mode 100644 Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated (copy).yaml create mode 100644 Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated.yaml create mode 100644 Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated_prblem_with_trans.yaml diff --git a/Cantera/IDT/ShockTube.ipynb b/Cantera/IDT/ShockTube.ipynb index 28146bf..9420e47 100644 --- a/Cantera/IDT/ShockTube.ipynb +++ b/Cantera/IDT/ShockTube.ipynb @@ -2,14 +2,14 @@ "cells": [ { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import os\n", "import shutil\n", "\n", - "from arc.common import almost_equal_lists, read_yaml_file\n", + "from arc.common import read_yaml_file\n", "\n", "from t3 import T3\n", "from tests.common import almost_equal, run_minimal\n", @@ -19,18 +19,9 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "The autoreload extension is already loaded. To reload it, use:\n", - " %reload_ext autoreload\n" - ] - } - ], + "outputs": [], "source": [ "# %matplotlib inline\n", "%load_ext autoreload\n", @@ -39,12 +30,42 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#Run this block only if you want: Chemkin to Cantera YAML Conversion\n", + "import os\n", + "import numpy as np\n", + "\n", + "import cantera as ct\n", + "from cantera import ck2yaml\n", + "\n", + "print(ct.__version__)\n", + "\n", + "ck_mech_path = \"/home/nelly/Code/scripts/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/25DMF_COMPLETE.MECH\"\n", + "ck_thermo_path=\"/home/nelly/Code/scripts/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/25DMF.THERM\"\n", + "ck_trans_path=\"/home/nelly/Code/scripts/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/25DMF.TRAN\"\n", + "\n", + "base_path = os.path.dirname(ck_mech_path)\n", + "ct_yml_path = os.path.join(base_path, 'chem.yaml')\n", + "\n", + "if os.path.isfile(ck_mech_path):\n", + " print(\"ok\")\n", + "\n", + "parser = ck2yaml.Parser()\n", + "parser.convert_mech(ck_mech_path, thermo_file=ck_thermo_path, out_name=ct_yml_path)" + ] + }, + { + "cell_type": "code", + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "project_name = \"2BF_xmr_2038\"\n", - "iteration_num = 2\n", + "#Edit your IDT project name and iteration nmber\n", + "project_name = \"2BTHF_2017\"\n", + "iteration_num = 1\n", "\n", "SIM_DIR = os.path.join(os.getcwd(),f'data/{project_name}')\n", "FIG_DIR_IDT = os.path.join(SIM_DIR,f'iteration_{iteration_num}/Figures/')" @@ -52,100 +73,9 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "project 2BF\n", - "t3 {'options': {'library_name': '2BF_xmr_2038', 'max_T3_iterations': 15, 'max_RMG_exceptions_allowed': 10, 'modify_concentration_ranges_in_reverse': False, 'modify_concentration_ranges_together': True, 'num_sa_per_temperature_range': 3, 'num_sa_per_pressure_range': 3, 'num_sa_per_concentration_range': 3}, 'sensitivity': {'adapter': 'RMGConstantTP', 'SA_threshold': 0.01, 'pdep_SA_threshold': 0.001, 'ME_methods': ['CSE', 'MSC'], 'top_SA_species': 10, 'top_SA_reactions': 10}}\n", - "rmg {'database': {'thermo_libraries': ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'], 'kinetics_libraries': ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']}, 'species': [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 1, 'observable': True, 'seed_all_rads': ['radical', 'peroxyl']}, {'label': 'O2', 'smiles': '[O][O]', 'concentration': [5.75, 17.25], 'observable': True}, {'label': 'N2', 'smiles': 'N#N', 'concentration': [21.62, 64.86], 'balance': False, 'reactive': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}], 'reactors': [{'type': 'gas batch constant T P', 'T': [700, 1990], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}], 'model': {'core_tolerance': [0.2, 0.1, 0.05, 0.02, 0.01]}, 'pdep': {'method': 'MSC', 'max_grain_size': 2, 'max_number_of_grains': 250, 'T': [300, 2010, 10], 'P': [0.01, 100, 10], 'interpolation': 'Chebyshev', 'max_atoms': 28}, 'options': {'save_edge': True, 'save_html': True, 'generate_plots': True}, 'species_constraints': {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], 'max_C_atoms': 16, 'max_O_atoms': 5, 'max_N_atoms': 0, 'max_Si_atoms': 0, 'max_S_atoms': 0, 'max_heavy_atoms': 10, 'max_radical_electrons': 2, 'max_singlet_carbenes': 1, 'max_carbene_radicals': 1}}\n", - "qm {'adapter': 'ARC', 'level_of_theory': 'CBS-QB3', 'job_memory': 20, 'job_types': {'rotors': False}}\n", - "T3 execution initiated on Tue Feb 13 13:56:17 2024\n", - "\n", - "################################################################\n", - "# #\n", - "# The Tandem Tool (T3) #\n", - "# for automated chemical kinetic model development #\n", - "# #\n", - "# Version: 0.1.0 #\n", - "# #\n", - "################################################################\n", - "\n", - "\n", - "The current git HEAD for T3 is:\n", - " 25b9dbcf4fce5a714c9510fe72e4f2610ad053aa\n", - " Wed Jan 24 10:44:05 2024 +0200\n", - " (running on the IDT branch)\n", - "\n", - "Starting project 2BF_xmr_2038\n", - "\n", - "\n", - "Using the following arguments:\n", - "\n", - "project: 2BF_xmr_2038\n", - "project_directory: /home/nelly/Code/T3/Projects/2BF_xmr_2038\n", - "verbose: info\n", - "t3:\n", - " options:\n", - " max_T3_iterations: 15\n", - " max_RMG_exceptions_allowed: 10\n", - " library_name: 2BF_xmr_2038\n", - " num_sa_per_temperature_range: 3\n", - " num_sa_per_pressure_range: 3\n", - " num_sa_per_concentration_range: 3\n", - " modify_concentration_ranges_together: True\n", - " modify_concentration_ranges_in_reverse: False\n", - " sensitivity:\n", - " adapter: RMGConstantTP\n", - " SA_threshold: 0.01\n", - " pdep_SA_threshold: 0.001\n", - " ME_methods: ['CSE', 'MSC']\n", - " top_SA_species: 10\n", - " top_SA_reactions: 10\n", - "rmg:\n", - " database:\n", - " thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH']\n", - " kinetics_libraries: ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']\n", - " reactors: [{'type': 'gas batch constant T P', 'T': [700.0, 1990.0], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}]\n", - " species: [{'label': '2BF', 'concentration': 1.0, 'smiles': 'CCCCC1=CC=CO1', 'observable': True, 'seed_all_rads': [, ]}, {'label': 'O2', 'concentration': (5.75, 17.25), 'smiles': '[O][O]', 'observable': True}, {'label': 'N2', 'concentration': (21.62, 64.86), 'smiles': 'N#N', 'reactive': False, 'balance': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}]\n", - " model:\n", - " core_tolerance: [0.2, 0.1, 0.05, 0.02, 0.01]\n", - " pdep:\n", - " method: MSC\n", - " max_grain_size: 2.0\n", - " max_number_of_grains: 250\n", - " T: [300, 2010, 10]\n", - " P: [0.01, 100, 10]\n", - " interpolation: Chebyshev\n", - " max_atoms: 28\n", - " options:\n", - " save_edge: True\n", - " save_html: True\n", - " generate_plots: True\n", - " species_constraints:\n", - " allowed: ['input species', 'seed mechanisms', 'reaction libraries']\n", - " max_C_atoms: 16\n", - " max_O_atoms: 5\n", - " max_N_atoms: 0\n", - " max_Si_atoms: 0\n", - " max_S_atoms: 0\n", - " max_heavy_atoms: 10\n", - " max_radical_electrons: 2\n", - " max_singlet_carbenes: 1\n", - " max_carbene_radicals: 1\n", - "qm:\n", - " adapter: ARC\n", - " job_memory: 20\n", - " level_of_theory: CBS-QB3\n", - " job_types:\n", - " rotors: False\n", - "\n" - ] - } - ], + "outputs": [], "source": [ "#Load T3 input file of your project into a dictionairy\n", "yaml_file_path = os.path.join(SIM_DIR,'input.yml')\n", @@ -171,27 +101,18 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "radical label: OH(18)\n", - "Running a simulation using CanteraIDT...\n" - ] - } - ], + "outputs": [], "source": [ "t3.project_directory = SIM_DIR\n", "t3.set_paths()\n", "t3.rmg['reactors'] = [{'type': 'gas batch constant T P',\n", - " 'T': [700, 1990], 'P': [1, 50],\n", + " 'T': [700, 1990], 'P': 20.0,\n", " 'termination_rate_ratio': 0.01},\n", " ]\n", - "t3.rmg['species'] = [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 0, 'role': 'fuel',\n", - " 'equivalence_ratios': [0.5, 1.5]},\n", + "t3.rmg['species'] = [{'label': 'BTHFX2', 'smiles': 'O1CCCC1(CCCC)', 'concentration': 0, 'role': 'fuel',\n", + " 'equivalence_ratios': [0.5, 1.0, 1.5]},\n", " {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'},\n", " {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}]\n", "ct_adapter = CanteraIDT(t3=t3.t3,\n", @@ -201,14 +122,87 @@ " atol=t3.rmg['model']['atol'],\n", " rtol=t3.rmg['model']['rtol'],\n", " )\n", + "exp_data = None" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "###Edit your experimental data:\n", + "exp_1000_per_T = [0.7478984054806,\n", + " 0.982714059690052,\n", + " 1.39124627841621,\n", + " 1.30022103757639,\n", + " 1.38041467656884,\n", + " 1.29550459904133,\n", + " 1.20775864151308,\n", + " 1.16069874064187,\n", + " 1.14682844593277,\n", + " 1.08077729503059,\n", + " 0.949667616334283,\n", + " 1.41548827267966,\n", + " 1.38523341182989,\n", + " 1.32275132275132,\n", + " 1.20560364574542,\n", + " 1.01067270375162,\n", + " 0.877701125212843,\n", + " 0.851999216160721,]\n", + "#The simulation plots IDT [sec] vs. 1000/T [K]\n", + "exp_idt = [0.000007,\n", + " 0.000676,\n", + " 0.002251,\n", + " 0.001755,\n", + " 0.002957,\n", + " 0.001831,\n", + " 0.001407,\n", + " 0.001467,\n", + " 0.001471,\n", + " 0.001195,\n", + " 0.00042,\n", + " 0.003031,\n", + " 0.002224,\n", + " 0.001458,\n", + " 0.001409,\n", + " 0.000686,\n", + " 0.000165,\n", + " 0.000124,]\n", + "\n", + "exp_data =(exp_1000_per_T, exp_idt)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ "ct_adapter.simulate()\n", - "plot_idt_vs_temperature(idt_dict=ct_adapter.idt_dict,figs_path=FIG_DIR_IDT)" + "plot_idt_vs_temperature(idt_dict=ct_adapter.idt_dict,figs_path=FIG_DIR_IDT,exp_data = exp_data)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# t3.rmg['reactors'] = [{'type': 'gas batch constant T P',\n", + "# 'T': [700, 1990], 'P': [1, 50],\n", + "# 'termination_rate_ratio': 0.01},\n", + "# ]\n", + "# t3.rmg['species'] = [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 0, 'role': 'fuel',\n", + "# 'equivalence_ratios': [0.5, 1.5]},\n", + "# {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'},\n", + "# {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}]\n" ] } ], "metadata": { "kernelspec": { - "display_name": 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- - 1.5 - - !!python/object/apply:numpy.core.multiarray.scalar - - *id001 - - !!binary | - +///////SEA= - - !!python/object/apply:numpy.core.multiarray.scalar - - *id001 - - !!binary | - fWDmshV6m0A= - : !!python/object/apply:numpy.core.multiarray.scalar - - *id001 - - !!binary | - WXTuE4UoiD4= - ? !!python/tuple - - 1.5 - - !!python/object/apply:numpy.core.multiarray.scalar - - *id001 - - !!binary | - +///////SEA= - - !!python/object/apply:numpy.core.multiarray.scalar - - *id001 - - !!binary | - //////8Xn0A= - : !!python/object/apply:numpy.core.multiarray.scalar - - *id001 - - !!binary | - ROqGz/wMYT4= diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti deleted file mode 100644 index 851ca72..0000000 --- a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.cti +++ /dev/null @@ -1,28133 +0,0 @@ -units(length='cm', time='s', quantity='mol', act_energy='kcal/mol') - -ideal_gas(name='gas', - elements="H D T C Ci O Oi N Ne Ar He Si S F Cl Br I X", - species="""N2 Ne 2BF(1) - 2BF_radical_0(2) 2BF_peroxyl_0(3) 2BF_radical_1(4) - 2BF_peroxyl_1(5) 2BF_radical_2(6) 2BF_peroxyl_2(7) - 2BF_radical_3(8) 2BF_peroxyl_3(9) C8H11O(10) - C8H11O3(11) C8H11O(12) C8H11O3(13) - C8H11O(14) C8H11O3(15) O2(16) - hydroperoxyl(17) OH_rad(18) H_rad(19) - PB8(20) PB9(21) PB10(22) - H2(23) O(26) H2O(27) - H2O2(28) R1_44(40) P1_44(41) - P3-2(60) CH2CHO(73) CH2CHCHO(84) - CH2O(86) hcch(101) C2H4(103) - CH3CO(104) CH2CO(107) CO(108) - CH3O2(122) C2H5(127) C2H5O2(128) - CHCHO(145) C3H3(149) NC3H7(175) - IC3H7(176) C3H6(177) NC3H7O2(178) - NC3H7O2H(179) IC3H7O2(180) C4H5-N(188) - C3H6OOH1-3(195) NC3H7O(261) PC4H9(264) - C4H8-1(270) CdCCdCCJdO(406) c-C4H5(852) - cC6H8-13(1049) C6H8(1196) C8H12O(1300) - C6H7O(1325) C5H5O(1326) C8H12O(1331) - C8H12O(1334) C8H13O(1335) C8H12O(1339) - C8H11O(1346) C5H5O(1347) C#CCCCC(1348) - C8H12O(1354) C8H12O(1363) C8H10O(1374) - C8H10O(1397) C8H10O(1422) C7H8O(1423) - C8H11O(1433) C8H11O(1442) C6H6O(1445) - C8H12O(1531) C8H13O(1572) C8H13O(1583) - C5H5O3(1619) C5H5O3(1620) C5H5O3(1621) - C5H6O3(1629) C5H6O3(1630) C5H5O2(1649) - C5H5O3(1665) C8H11O(1730) C8H12O(1732) - C5H5O3(1765) C6H7O(1777) C6H7O(1785) - C6H7O(1786) C6H8O(1809) C8H12O(1825) - C7H8O(1844) C8H10O(1884) C8H10O(1890) - C6H7O(1912) C6H8O(1955) C6H7O3(1957) - C6H7O3(1959) C5H5O(2020) C5H5O(2021) - C6H11O(2185) C8H13O(2200) C6H7O3(2382) - [CH2][O](2650) C8H13O2(2655) C8H13O2(2658) - C8H13O2(2692) C2H2O(2693) C6H6O(2697) - C6H10(2733) C8H13O2(2841) C8H12O2(2847) - C8H12O2(2871) C6H11O(3037) C5H5O3(3170) - C8H12O2(3189) C8H12O2(3210) C5H5O2(3323) - C7H12O(3335) C4H5(3388) C4H5(3408) - C6H8O(3457) C6H8O(3458) C8H12O2(3461) - C8H11O2(3480) C8H12O2(3499) C8H12O2(3525) - C8H12O2(3585) C8H12O2(3601) C8H11O(3608) - C8H11O(3731) C7H8O(3872) C4H5O2(4012) - C8H12O2(4192) C8H10O(4207) C[C]CC(4509) - C8H10O(4557) C6H8O(4568) C6H8O(4569) - C6H8O(4572) C7H8O(4707) C7H8O(4713) - C7H8O(4796) C7H8O(4797) C7H8O(4800) - C6H8O(5069) C6H8O(5080) C8H13O(5152) - C8H10O(5215) C8H10O(5230) C8H10O(5314) - C8H10O(5316) C6H8O(5930) C5H5O5(5963) - C5H4O4(5985) C6H8O(6376) C3H5O(6833) - C6H8(6849) C5H3O3(7177) C6H8O(7194) - C5H3O3(7265) C4H3O2(7266) C5H3O5(7308) - C4H3O4(7310) C8H11O(7414) C7H8O(7420) - C4H5O2(7484) C6H8O(7508) C4H3O4(7617) - C8H10O(8037) C8H10O(8046) C8H10O(8231) - C8H10O(8367) C8H11O(8514) C6H8O(8619) - C6H8O(8620) C5H6O3(8639) C5H6O3(8642) - C6H8O(8883) C8H13O2(10272) C7H13O(10279) - C4H6O(10309) C4H5O(10382) C7H8O(13162) - C7H8O3(13179) C8H11O(13262) C7H8O(13282) - C6H8(14272) C5H6O3(14455) C5H5O2(14481) - C5H5O2(14491) C5H5O2(14579) C4H5O(14585) - C6H6O(14760) C5H5O4(14916) C6H6O(15175) - C6H6O(15289) C5H5O4(16142) C5H5O2(16623) - C5H5O4(16667) C4H5O3(17401) C4H5O3(17405) - C4H4O3(18324) C4H5O5(18665) C4H4O3(18964) - C4H4O3(18981) C4H4O3(19091)""", - reactions='all', - transport='Mix', - initial_state=state(temperature=300.0, pressure=OneAtm)) - -#------------------------------------------------------------------------------- -# Element data -#------------------------------------------------------------------------------- - -element(symbol='Ci', atomic_mass=13.003) -element(symbol='D', atomic_mass=2.014) -element(symbol='Oi', atomic_mass=17.999) -element(symbol='T', atomic_mass=3.016) -element(symbol='X', atomic_mass=195.083) -#------------------------------------------------------------------------------- -# Species data -#------------------------------------------------------------------------------- - -species(name='N2', - atoms='N:2', - thermo=(NASA([200.00, 1000.00], - [ 3.53101000E+00, -1.23661000E-04, -5.02999000E-07, - 2.43531000E-09, -1.40881000E-12, -1.04698000E+03, - 2.96747000E+00]), - NASA([1000.00, 6000.00], - [ 2.95258000E+00, 1.39690000E-03, -4.92632000E-07, - 7.86010000E-11, -4.60755000E-15, -9.23949000E+02, - 5.87189000E+00])), - transport=gas_transport(geom='linear', - diam=3.461, - well_depth=322.846, - dipole=1.781, - rot_relax=1.0)) - -species(name='Ne', - atoms='Ne:1', - thermo=(NASA([200.00, 1000.00], - [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, - 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, - 3.35532000E+00]), - NASA([1000.00, 6000.00], - [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, - 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, - 3.35532000E+00])), - transport=gas_transport(geom='atom', - diam=3.758, - well_depth=148.6)) - -species(name='2BF(1)', - atoms='C:8 H:12 O:1', - thermo=(NASA([10.00, 1008.11], - [ 3.90496000E+00, 3.76613000E-02, 5.83018000E-05, - -8.65530000E-08, 3.11968000E-11, -2.04519000E+04, - 1.34074000E+01]), - NASA([1008.11, 3000.00], - [ 5.70450000E+00, 6.51379000E-02, -3.40890000E-05, - 8.60736000E-09, -8.48922000E-13, -2.25738000E+04, - -4.01328000E+00])), - transport=gas_transport(geom='nonlinear', - diam=6.869, - well_depth=486.501)) - -species(name='2BF_radical_0(2)', - atoms='C:8 H:11 O:1', - thermo=(NASA([10.00, 993.32], - [ 3.76431000E+00, 4.40585000E-02, 3.82022000E-05, - -6.92841000E-08, 2.62859000E-11, 4.31615000E+03, - 1.42819000E+01]), - NASA([993.32, 3000.00], - [ 6.84107000E+00, 6.13580000E-02, -3.27548000E-05, - 8.42841000E-09, -8.45848000E-13, 2.24020000E+03, - -7.91383000E+00])), - transport=gas_transport(geom='nonlinear', - diam=6.869, - well_depth=486.501)) - -species(name='2BF_peroxyl_0(3)', - atoms='C:8 H:11 O:3', - thermo=(NASA([10.00, 377.58], - [ 2.65010000E+00, 1.49705000E-01, -6.65416000E-04, - 1.73271000E-06, -1.56018000E-09, -1.41115000E+04, - 1.75631000E+01]), - NASA([377.58, 3000.00], - [ 4.46138000E-02, 8.65149000E-02, -5.37043000E-05, - 1.58421000E-08, -1.79207000E-12, -1.32676000E+04, - 3.61658000E+01])), - transport=gas_transport(geom='nonlinear', - diam=7.733, - well_depth=565.519)) - -species(name='2BF_radical_1(4)', - atoms='C:8 H:11 O:1', - thermo=(NASA([10.00, 1168.56], - [ 3.96059000E+00, 4.53369000E-02, 2.23246000E-05, - -4.41223000E-08, 1.51265000E-11, 2.86555000E+03, - 1.39800000E+01]), - NASA([1168.56, 3000.00], - [ 1.26148000E+01, 4.79503000E-02, -2.24101000E-05, - 5.00658000E-09, -4.34672000E-13, -1.35806000E+03, - -3.85373000E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.869, - well_depth=486.501)) - -species(name='2BF_peroxyl_1(5)', - atoms='C:8 H:11 O:3', - thermo=(NASA([10.00, 1510.64], - [ 3.54086000E+00, 8.01163000E-02, -4.71942000E-05, - 1.16680000E-08, -7.18510000E-13, -1.69306000E+04, - 1.60338000E+01]), - NASA([1510.64, 3000.00], - [ 2.81431000E+01, 2.90540000E-02, -1.04740000E-05, - 1.63348000E-09, -7.90620000E-14, -2.59704000E+04, - -1.18125000E+02])), - transport=gas_transport(geom='nonlinear', - diam=7.765, - well_depth=568.079)) - -species(name='2BF_radical_2(6)', - atoms='C:8 H:11 O:1', - thermo=(NASA([10.00, 1103.56], - [ 3.85377000E+00, 4.62583000E-02, 2.50925000E-05, - -5.00500000E-08, 1.78835000E-11, 3.54055000E+03, - 1.49892000E+01]), - NASA([1103.56, 3000.00], - [ 1.01987000E+01, 5.38551000E-02, -2.68185000E-05, - 6.43151000E-09, -6.02857000E-13, 2.77152000E+02, - -2.46875000E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.869, - well_depth=486.501)) - -species(name='2BF_peroxyl_2(7)', - atoms='C:8 H:11 O:3', - thermo=(NASA([10.00, 389.32], - [ 3.09608000E+00, 9.20506000E-02, -1.61511000E-04, - 3.37721000E-07, -2.96316000E-10, -1.64643000E+04, - 1.68378000E+01]), - NASA([389.32, 3000.00], - [ 1.76811000E+00, 8.49098000E-02, -5.39190000E-05, - 1.63570000E-08, -1.90172000E-12, -1.62034000E+04, - 2.40148000E+01])), - transport=gas_transport(geom='nonlinear', - diam=7.765, - well_depth=568.079)) - -species(name='2BF_radical_3(8)', - atoms='C:8 H:11 O:1', - thermo=(NASA([10.00, 902.46], - [ 3.75592000E+00, 3.83403000E-02, 6.05500000E-05, - -9.91582000E-08, 3.93984000E-11, -4.26546000E+03, - 1.44493000E+01]), - NASA([902.46, 3000.00], - [ 4.00008000E+00, 6.72498000E-02, 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2.35995150E+01]), - NASA([1022.48, 5000.00], - [ 1.05831491E+01, 3.49164784E-02, -1.44616244E-05, - 2.78957368E-09, -2.02064980E-13, -8.24180781E+03, - -2.82495854E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.512, - well_depth=517.355)) - -species(name='C6H8(14272)', - atoms='C:6 H:8', - thermo=(NASA([100.00, 982.46], - [ 2.05480921E+00, 2.86397006E-02, 3.83663674E-05, - -6.66297956E-08, 2.64360477E-11, 2.60818017E+04, - 1.79214575E+01]), - NASA([982.46, 5000.00], - [ 1.14504698E+01, 2.51393872E-02, -9.35041629E-06, - 1.75509978E-09, -1.27608191E-13, 2.25583988E+04, - -3.57768136E+01])), - transport=gas_transport(geom='nonlinear', - diam=5.831, - well_depth=413.101)) - -species(name='C5H6O3(14455)', - atoms='C:5 H:6 O:3', - thermo=(NASA([100.00, 926.58], - [ 2.91997913E-01, 6.23945662E-02, -1.15934726E-05, - -4.88353280E-08, 2.86587161E-11, -8.39913451E+02, - 2.53190893E+01]), - NASA([926.58, 5000.00], - [ 2.49973889E+01, 5.19464116E-03, 9.49951270E-07, - -2.61768515E-10, 1.26424824E-14, -7.54108892E+03, - -1.03441598E+02])), - transport=gas_transport(geom='nonlinear', - diam=6.719, - well_depth=514.365)) - -species(name='C5H5O2(14481)', - atoms='C:5 H:5 O:2', - thermo=(NASA([100.00, 1501.52], - [ 1.18870928E+00, 5.46891990E-02, -4.44352821E-05, - 1.77662781E-08, -2.81993406E-12, -6.29682709E+03, - 2.36411038E+01]), - NASA([1501.52, 5000.00], - [ 1.50288752E+01, 1.78197333E-02, -7.60342137E-06, - 1.41325844E-09, -9.72106616E-14, -1.04531161E+04, - -4.87555242E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.498, - well_depth=507.473)) - -species(name='C5H5O2(14491)', - atoms='C:5 H:5 O:2', - thermo=(NASA([10.00, 518.38], - [ 3.90551000E+00, 5.80128000E-03, 1.47432000E-04, - -2.92743000E-07, 1.79709000E-10, -2.63417000E+04, - 1.16629000E+01]), - NASA([518.38, 3000.00], - [ 9.53177000E-01, 4.80804000E-02, -3.13279000E-05, - 9.71242000E-09, -1.14974000E-12, -2.62976000E+04, - 2.14396000E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.067, - well_depth=415.341)) - -species(name='C5H5O2(14579)', - atoms='C:5 H:5 O:2', - thermo=(NASA([100.00, 991.86], - [ 2.26842320E+00, 1.50569562E-02, 8.47625940E-05, - -1.19695140E-07, 4.53629553E-11, -2.45847094E+04, - 1.61837536E+01]), - NASA([991.86, 5000.00], - [ 1.58873166E+01, 1.82668282E-02, -8.00543268E-06, - 1.74742779E-09, -1.40383676E-13, -3.01458376E+04, - -6.38231091E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.392, - well_depth=506.022)) - -species(name='C4H5O(14585)', - atoms='C:4 H:5 O:1', - thermo=(NASA([100.00, 1132.18], - [ 2.32028090E+00, 3.14518649E-02, -1.20023413E-05, - -3.66116058E-09, 2.72755682E-12, 1.24615694E+04, - 1.80132584E+01]), - NASA([1132.18, 5000.00], - [ 8.91198057E+00, 1.80851872E-02, -7.43845001E-06, - 1.39193581E-09, -9.74408637E-14, 1.03330690E+04, - -1.74145272E+01])), - transport=gas_transport(geom='nonlinear', - diam=5.472, - well_depth=403.601)) - -species(name='C6H6O(14760)', - atoms='C:6 H:6 O:1', - thermo=(NASA([100.00, 1109.38], - [ 1.51544649E+00, 4.69655971E-02, -2.24890740E-05, - -1.35168145E-09, 3.01073491E-12, 2.09281382E+04, - 2.13551796E+01]), - NASA([1109.38, 5000.00], - [ 1.14251121E+01, 2.44531307E-02, -9.92181307E-06, - 1.83603502E-09, -1.27834896E-13, 1.79160291E+04, - -3.11478257E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.129, - well_depth=411.996)) - -species(name='C5H5O4(14916)', - atoms='C:5 H:5 O:4', - thermo=(NASA([100.00, 1009.71], - [ 6.56133574E-01, 5.73668953E-02, -1.18627797E-05, - -3.13802187E-08, 1.68860587E-11, -1.34442239E+04, - 2.60815934E+01]), - NASA([1009.71, 5000.00], - [ 1.97792525E+01, 1.80535444E-02, -7.59982504E-06, - 1.55162042E-09, -1.18470577E-13, -1.91637062E+04, - -7.55605065E+01])), - transport=gas_transport(geom='nonlinear', - diam=7.031, - well_depth=532.575)) - -species(name='C6H6O(15175)', - atoms='C:6 H:6 O:1', - thermo=(NASA([100.00, 1576.18], - [ 1.49713546E+00, 4.99095718E-02, -3.25917494E-05, - 1.12628325E-08, -1.62369809E-12, 2.28791590E+04, - 2.49779011E+01]), - NASA([1576.18, 5000.00], - [ 1.08098313E+01, 2.62759978E-02, -1.01004446E-05, - 1.74983502E-09, -1.14829626E-13, 1.99434607E+04, - -2.41877931E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.015, - well_depth=392.745)) - -species(name='C6H6O(15289)', - atoms='C:6 H:6 O:1', - thermo=(NASA([10.00, 544.09], - [ 3.92456000E+00, 4.43827000E-03, 1.46061000E-04, - -2.63717000E-07, 1.48717000E-10, -3.59372000E+03, - 1.07020000E+01]), - NASA([544.09, 3000.00], - [-9.41348000E-01, 5.54431000E-02, -3.65478000E-05, - 1.14853000E-08, -1.37708000E-12, -3.28968000E+03, - 2.91437000E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.218, - well_depth=497.116)) - -species(name='C5H5O4(16142)', - atoms='C:5 H:5 O:4', - thermo=(NASA([100.00, 989.69], - [ 1.30486314E+00, 4.26293498E-02, 2.03893411E-05, - -5.84673709E-08, 2.53390823E-11, -3.30476130E+04, - 2.78595057E+01]), - NASA([989.69, 5000.00], - [ 1.63053316E+01, 2.18429732E-02, -8.48993729E-06, - 1.66135028E-09, -1.24497184E-13, -3.79679315E+04, - -5.42110561E+01])), - transport=gas_transport(geom='nonlinear', - diam=7.129, - well_depth=577.235)) - -species(name='C5H5O2(16623)', - atoms='C:5 H:5 O:2', - thermo=(NASA([100.00, 947.51], - [ 1.14854010E+00, 3.82098077E-02, 4.35404480E-05, - -9.89715594E-08, 4.42174140E-11, -7.30357604E+03, - 1.85325798E+01]), - NASA([947.51, 5000.00], - [ 2.39245326E+01, 3.72001843E-03, 5.24668707E-07, - -2.22932197E-11, -1.25475646E-14, -1.43875390E+04, - -1.04726458E+02])), - transport=gas_transport(geom='nonlinear', - diam=6.139, - well_depth=447.686)) - -species(name='C5H5O4(16667)', - atoms='C:5 H:5 O:4', - thermo=(NASA([100.00, 961.49], - [ 2.28860027E-01, 6.25093445E-02, -8.67078900E-06, - -4.86883733E-08, 2.66869885E-11, -1.52380221E+04, - 2.80358841E+01]), - NASA([961.49, 5000.00], - [ 2.50525561E+01, 8.81751483E-03, -2.25571370E-06, - 4.94391107E-10, -4.58389840E-14, -2.23033173E+04, - -1.02666920E+02])), - transport=gas_transport(geom='nonlinear', - diam=6.905, - well_depth=523.905)) - -species(name='C4H5O3(17401)', - atoms='C:4 H:5 O:3', - thermo=(NASA([100.00, 519.40], - [ 1.85627937E+00, 5.46403887E-02, -4.79163710E-05, - 4.45552384E-09, 1.79475516E-11, -5.73180689E+03, - 2.26720248E+01]), - NASA([519.40, 5000.00], - [ 5.98602344E+00, 3.33352405E-02, -1.67086475E-05, - 3.31718284E-09, -2.36876922E-13, -6.30241933E+03, - 4.09045240E+00])), - transport=gas_transport(geom='nonlinear', - diam=6.354, - well_depth=487.666)) - -species(name='C4H5O3(17405)', - atoms='C:4 H:5 O:3', - thermo=(NASA([100.00, 951.57], - [ 1.97492299E+00, 2.78747573E-02, 4.03865433E-05, - -7.65583696E-08, 3.23740323E-11, -1.29367910E+04, - 1.86245475E+01]), - NASA([951.57, 5000.00], - [ 1.51274810E+01, 1.43556531E-02, -4.14428715E-06, - 7.67991747E-10, -6.03699564E-14, -1.73309617E+04, - -5.41125039E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.858, - well_depth=514.385)) - -species(name='C4H4O3(18324)', - atoms='C:4 H:4 O:3', - thermo=(NASA([100.00, 1055.48], - [ 2.32646347E+00, 2.03263302E-02, 5.41193810E-05, - -7.75060672E-08, 2.77873346E-11, -1.63167264E+04, - 1.57175082E+01]), - NASA([1055.48, 5000.00], - [ 1.22460201E+01, 2.50457548E-02, -1.27190299E-05, - 2.69078973E-09, -2.03870418E-13, -2.07675853E+04, - -4.38391512E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.433, - well_depth=516.522)) - -species(name='C4H5O5(18665)', - atoms='C:4 H:5 O:5', - thermo=(NASA([100.00, 1066.76], - [ 7.17036729E-01, 5.42385998E-02, 1.92475905E-06, - -4.17312933E-08, 1.85148743E-11, -2.55321825E+04, - 2.67835922E+01]), - NASA([1066.76, 5000.00], - [ 1.96212985E+01, 2.37883753E-02, -1.21148231E-05, - 2.57507504E-09, -1.95749858E-13, -3.18661101E+04, - -7.64237090E+01])), - transport=gas_transport(geom='nonlinear', - diam=7.397, - well_depth=585.087)) - -species(name='C4H4O3(18964)', - atoms='C:4 H:4 O:3', - thermo=(NASA([100.00, 789.46], - [ 1.54305948E+00, 6.13676493E-02, -9.62732152E-05, - 9.15841236E-08, -3.49310678E-11, -1.45376018E+04, - 2.52314200E+01]), - NASA([789.46, 5000.00], - [ 4.51027515E+00, 3.30226935E-02, -1.71257793E-05, - 3.38996126E-09, -2.39108222E-13, -1.45913074E+04, - 1.42448677E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.925, - well_depth=540.193)) - -species(name='C4H4O3(18981)', - atoms='C:4 H:4 O:3', - thermo=(NASA([100.00, 1001.59], - [ 2.23496113E+00, 2.46685624E-02, 3.43834225E-05, - -6.09179446E-08, 2.40903238E-11, -3.67721815E+04, - 2.09772345E+01]), - NASA([1001.59, 5000.00], - [ 1.25704430E+01, 1.80339104E-02, -7.55992897E-06, - 1.53105063E-09, -1.16149549E-13, -4.05801743E+04, - -3.75761303E+01])), - transport=gas_transport(geom='nonlinear', - diam=6.324, - well_depth=512.653)) - -species(name='C4H4O3(19091)', - atoms='C:4 H:4 O:3', - thermo=(NASA([100.00, 948.41], - [ 1.83301292E+00, 1.43951506E-02, 1.14940720E-04, - -1.73741646E-07, 7.05092205E-11, -5.58895376E+04, - 1.28435585E+01]), - NASA([948.41, 5000.00], - [ 2.49016453E+01, 1.58381721E-03, 1.58462940E-06, - -1.34772276E-10, -1.22620451E-14, -6.40647334E+04, - -1.17258291E+02])), - transport=gas_transport(geom='nonlinear', - diam=6.433, - well_depth=516.522)) - -#------------------------------------------------------------------------------- -# Reaction data -#------------------------------------------------------------------------------- -# Reaction index: Chemkin #1; RMG #69 -# Library reaction: 2BF_kinetics_w_rotors -# Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); - -# Reaction 1 -reaction('2BF_radical_1(4) <=> 2BF_radical_3(8)', [5.683550e-13, 7.079, 18.645]) -# Reaction index: Chemkin #2; RMG #72 -# Library reaction: 2BF_kinetics_w_rotors -# Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); - -# Reaction 2 -reaction('2BF_radical_0(2) <=> 2BF_radical_3(8)', [2.474070e-01, 3.545, 9.783]) -# Reaction index: Chemkin #3; RMG #73 -# Library reaction: 2BF_kinetics_w_rotors -# Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); - -# Reaction 3 -reaction('2BF_radical_1(4) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [5.939090e-03, 3.901, 2.693]) -# Reaction index: Chemkin #4; RMG #70 -# Library reaction: 2BF_kinetics_w_rotors -# Flux pairs: C8H11O(10), 2BF_radical_1(4); - -# Reaction 4 -reaction('C8H11O(10) <=> 2BF_radical_1(4)', [1.709420e+05, 1.743, 2.469]) -# Reaction index: Chemkin #5; RMG #55 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); - -# Reaction 5 -reaction('O2(16) + 2BF(1) <=> hydroperoxyl(17) + 2BF_radical_3(8)', [2.107820e+00, 3.627, 33.408]) -# Reaction index: Chemkin #6; RMG #8 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), OH_rad(18); H_rad(19), OH_rad(18); H_rad(19), OH_rad(18); - -# Reaction 6 -reaction('O2(16) + H_rad(19) + H_rad(19) <=> OH_rad(18) + OH_rad(18)', [4.000000e+22, -1.835, 0.8]) -# Reaction index: Chemkin #7; RMG #14 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); - -# Reaction 7 -falloff_reaction('O2(16) + H_rad(19) (+ M) <=> hydroperoxyl(17) (+ M)', - kf=[4.660000e+12, 0.44, 0.0], - kf0=[1.225000e+19, -1.2, 0.0], - efficiencies='H2(23):1.5 H2O(27):16.6', - falloff=Troe(A=0.0, T3=1750.0, T1=1e-10, T2=1e+30)) -# Reaction index: Chemkin #8; RMG #31 -# Library reaction: primaryH2O2 -# Flux pairs: hydroperoxyl(17), OH_rad(18); H_rad(19), OH_rad(18); - -# Reaction 8 -reaction('H_rad(19) + hydroperoxyl(17) <=> OH_rad(18) + OH_rad(18)', [7.079000e+13, 0.0, 0.295]) -# Reaction index: Chemkin #9; RMG #6145 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 9 -reaction('2BF_radical_2(6) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #10; RMG #6146 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 10 -reaction('2BF_radical_2(6) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #11; RMG #6147 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 11 -reaction('2BF_radical_2(6) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #12; RMG #6149 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 12 -reaction('2BF_radical_1(4) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #13; RMG #6150 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 13 -reaction('2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #14; RMG #6151 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 14 -reaction('2BF_radical_1(4) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #15; RMG #6153 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 15 -reaction('2BF_radical_3(8) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #16; RMG #6154 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 16 -reaction('2BF_radical_3(8) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #17; RMG #6155 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 17 -reaction('2BF_radical_3(8) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #18; RMG #6157 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 18 -reaction('2BF_radical_0(2) + PB8(20) <=> 2BF(1) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #19; RMG #6158 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 19 -reaction('2BF_radical_0(2) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #20; RMG #6159 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 20 -reaction('2BF_radical_0(2) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #21; RMG #6161 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 21 -reaction('C8H11O(10) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #22; RMG #6162 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 22 -reaction('C8H11O(10) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #23; RMG #6163 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 23 -reaction('C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #24; RMG #6165 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 24 -reaction('C8H11O(12) + PB8(20) <=> 2BF(1) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #25; RMG #6166 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 25 -reaction('C8H11O(12) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #26; RMG #6167 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 26 -reaction('C8H11O(12) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #27; RMG #6169 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 27 -reaction('C8H11O(14) + PB8(20) <=> 2BF(1) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #28; RMG #6170 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 28 -reaction('C8H11O(14) + PB9(21) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #29; RMG #6171 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 29 -reaction('C8H11O(14) + PB10(22) <=> 2BF(1) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #30; RMG #6173 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_2(6), 2BF(1); -# Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 30 -reaction('hydroperoxyl(17) + 2BF_radical_2(6) <=> O2(16) + 2BF(1)', [2.759059e-02, 3.802, 6.324]) -# Reaction index: Chemkin #31; RMG #6174 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_1(4), 2BF(1); -# Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 31 -reaction('hydroperoxyl(17) + 2BF_radical_1(4) <=> O2(16) + 2BF(1)', [2.759059e-02, 3.802, 6.324]) -# Reaction index: Chemkin #32; RMG #6175 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_0(2), 2BF(1); -# Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 32 -reaction('hydroperoxyl(17) + 2BF_radical_0(2) <=> O2(16) + 2BF(1)', [3.062323e+00, 3.295, 9.354]) -# Reaction index: Chemkin #33; RMG #6176 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(10), 2BF(1); -# Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 33 -reaction('hydroperoxyl(17) + C8H11O(10) <=> O2(16) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) -# Reaction index: Chemkin #34; RMG #6177 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(12), 2BF(1); -# Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 34 -reaction('hydroperoxyl(17) + C8H11O(12) <=> O2(16) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) -# Reaction index: Chemkin #35; RMG #6178 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(14), 2BF(1); -# Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 35 -reaction('hydroperoxyl(17) + C8H11O(14) <=> O2(16) + 2BF(1)', [5.412435e-02, 4.061, 4.314]) -# Reaction index: Chemkin #36; RMG #6179 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); - -# Reaction 36 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.59800e+01, 4.81600e-01, -7.87400e-02, 1.94900e-03], - [ 3.02500e+01, 7.85500e-01, -9.91400e-02, -8.80800e-03], - [-4.74900e-01, 4.34200e-01, -8.18700e-03, -1.85100e-02], - [-2.55200e-01, 1.35300e-01, 3.92600e-02, -1.23100e-02], - [-7.78100e-02, -1.64400e-02, 3.61600e-02, -1.17600e-04], - [-1.12600e-03, -4.77800e-02, 1.35400e-02, 6.25500e-03]]) -# Reaction index: Chemkin #37; RMG #6180 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); - -# Reaction 37 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.57700e+01, 4.65100e-01, -7.55700e-02, 1.40100e-03], - [ 2.97500e+01, 7.69800e-01, -9.98500e-02, -7.80300e-03], - [-5.09500e-01, 4.37500e-01, -1.32900e-02, -1.73600e-02], - [-2.70900e-01, 1.44700e-01, 3.59400e-02, -1.25500e-02], - [-8.59600e-02, -1.01000e-02, 3.61200e-02, -1.07600e-03], - [-4.99900e-03, -4.60500e-02, 1.50000e-02, 5.62400e-03]]) -# Reaction index: Chemkin #38; RMG #6181 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); - -# Reaction 38 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.02600e+01, 3.28300e-01, -5.43200e-02, -4.42500e-04], - [ 2.55600e+01, 5.85200e-01, -8.88300e-02, -3.40700e-03], - [-3.84200e-01, 4.08600e-01, -4.31800e-02, -7.91200e-03], - [-2.68700e-01, 2.10200e-01, -5.90100e-05, -9.14300e-03], - [-1.27600e-01, 6.24500e-02, 2.09200e-02, -5.64400e-03], - [-3.84900e-02, -9.38300e-03, 1.96500e-02, -5.81100e-04]]) -# Reaction index: Chemkin #39; RMG #6182 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); - -# Reaction 39 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.66200e+01, 5.07400e-01, -8.34300e-02, 2.73500e-03], - [ 3.06700e+01, 8.07400e-01, -9.66300e-02, -1.05800e-02], - [-4.75400e-01, 4.28900e-01, -5.69700e-04, -1.99000e-02], - [-2.49600e-01, 1.22000e-01, 4.35900e-02, -1.16500e-02], - [-7.20400e-02, -2.53300e-02, 3.58300e-02, 1.33300e-03], - [ 2.47200e-03, -5.01600e-02, 1.12800e-02, 7.09800e-03]]) -# Reaction index: Chemkin #40; RMG #6183 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); - -# Reaction 40 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.75000e+01, 1.46300e+00, -1.92300e-01, -2.63200e-02], - [ 3.69400e+01, 1.49500e-02, 2.57300e-02, 1.32400e-02], - [-7.86000e-01, 4.62600e-01, 9.56000e-02, -2.48700e-02], - [-2.03700e-01, 8.03400e-02, 1.16200e-02, -2.99300e-03], - [-1.17400e-02, -8.79200e-02, 1.38500e-02, 1.75300e-02], - [ 2.37200e-02, -4.86900e-02, -3.70900e-04, 4.84500e-03]]) -# Reaction index: Chemkin #41; RMG #6184 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); - -# Reaction 41 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.49600e+01, 1.43700e+00, -1.97100e-01, -2.51600e-02], - [ 3.70900e+01, 3.37800e-02, 3.25300e-02, 1.32200e-02], - [-7.83600e-01, 4.71700e-01, 9.06800e-02, -2.74800e-02], - [-2.21700e-01, 7.49400e-02, 1.19100e-02, -1.46400e-03], - [-2.21300e-02, -8.76400e-02, 1.62900e-02, 1.71800e-02], - [ 2.02800e-02, -4.75800e-02, -8.82200e-04, 4.54800e-03]]) -# Reaction index: Chemkin #42; RMG #6185 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); - -# Reaction 42 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.58000e+01, 1.38700e+00, -2.36300e-01, -4.67400e-02], - [ 3.70600e+01, 6.52300e-02, 5.57500e-02, 2.62000e-02], - [-7.33700e-01, 4.83100e-01, 1.03900e-01, -2.07500e-02], - [-1.90300e-01, 8.10600e-02, 1.39500e-02, -1.05400e-03], - [-1.20700e-02, -9.29700e-02, 1.17300e-02, 1.58700e-02], - [ 2.25000e-02, -5.15300e-02, -2.77500e-03, 3.62900e-03]]) -# Reaction index: Chemkin #43; RMG #9523 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), 2BF(1); - -# Reaction 43 -chebyshev_reaction('C8H12O(1300) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.98900e+00, 2.54900e+00, -4.05300e-02, 1.13800e-03], - [-2.15800e+00, 9.00700e-01, -4.54300e-02, -2.19600e-03], - [-1.29900e+00, 4.71700e-01, 1.52300e-02, -6.20800e-03], - [-6.53600e-01, 1.08700e-01, 3.70200e-02, -2.07400e-03], - [-2.33700e-01, -4.89100e-02, 1.87700e-02, 3.17400e-03], - [-4.06500e-02, -5.53300e-02, -2.49600e-03, 2.84800e-03]]) -# Reaction index: Chemkin #44; RMG #9011 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), 2BF(1); C5H5O(1326), 2BF(1); - -# Reaction 44 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.22100e+01, 4.74500e-01, -3.24200e-02, 7.19400e-05], - [-1.65500e+00, 8.04900e-01, -4.21500e-02, -1.85800e-03], - [-1.15100e+00, 4.73900e-01, 1.58400e-03, -4.08900e-03], - [-6.37100e-01, 1.59000e-01, 2.54200e-02, -2.15900e-03], - [-2.59700e-01, -1.15500e-02, 1.87900e-02, 1.56300e-03], - [-6.38400e-02, -4.61400e-02, 1.94000e-03, 2.51000e-03]]) -# Reaction index: Chemkin #45; RMG #6730 -# Template reaction: H_Abstraction -# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_2(6); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 45 -reaction('2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [2.163867e-03, 4.29, 7.536]) -# Reaction index: Chemkin #46; RMG #6731 -# Template reaction: H_Abstraction -# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_1(4); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 46 -reaction('2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [2.163867e-03, 4.29, 7.536]) -# Reaction index: Chemkin #47; RMG #6732 -# Template reaction: H_Abstraction -# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 47 -reaction('2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [1.806000e-03, 4.34, 3.5]) -# Reaction index: Chemkin #48; RMG #6733 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(10), 2BF(1); -# Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 48 -reaction('C8H11O(10) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1)', [9.566990e-04, 4.605, 7.25]) -# Reaction index: Chemkin #49; RMG #6734 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(12), 2BF(1); -# Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 49 -reaction('C8H11O(12) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1)', [9.566990e-04, 4.605, 7.25]) -# Reaction index: Chemkin #50; RMG #6735 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(14), 2BF(1); -# Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 50 -reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) -# Reaction index: Chemkin #51; RMG #6792 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_1(4); 2BF_radical_2(6), 2BF(1); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 51 -reaction('2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [2.573748e-03, 4.29, 7.713]) -# Reaction index: Chemkin #52; RMG #6793 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(10), 2BF(1); -# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 52 -reaction('C8H11O(10) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) -# Reaction index: Chemkin #53; RMG #6794 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(12), 2BF(1); -# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 53 -reaction('C8H11O(12) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) -# Reaction index: Chemkin #54; RMG #6795 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(14), 2BF(1); -# Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 54 -reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1)', [1.067566e-02, 4.302, 4.423]) -# Reaction index: Chemkin #55; RMG #6852 -# Template reaction: H_Abstraction -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 55 -reaction('2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [1.706000e-03, 4.34, 3.1]) -# Reaction index: Chemkin #56; RMG #6853 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(10), 2BF(1); -# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 56 -reaction('C8H11O(10) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) -# Reaction index: Chemkin #57; RMG #6854 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(12), 2BF(1); -# Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 57 -reaction('C8H11O(12) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [8.835660e-03, 4.29, 9.288]) -# Reaction index: Chemkin #58; RMG #6855 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(14), 2BF(1); -# Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 58 -reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1)', [1.067566e-02, 4.302, 4.423]) -# Reaction index: Chemkin #59; RMG #6919 -# Template reaction: H_Abstraction -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(10); -# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 59 -reaction('2BF_radical_3(8) + 2BF(1) <=> C8H11O(10) + 2BF(1)', [1.770000e-02, 4.34, 36.214]) -# Reaction index: Chemkin #60; RMG #6920 -# Template reaction: H_Abstraction -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(12); -# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 60 -reaction('2BF_radical_3(8) + 2BF(1) <=> C8H11O(12) + 2BF(1)', [1.770000e-02, 4.34, 36.346]) -# Reaction index: Chemkin #61; RMG #6921 -# Template reaction: H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O(14), 2BF(1); -# Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 61 -reaction('C8H11O(14) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1)', [6.908408e-03, 4.34, -0.244]) -# Reaction index: Chemkin #62; RMG #6936 -# Template reaction: Disproportionation -# Flux pairs: O2(16), hydroperoxyl(17); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 62 -reaction('O2(16) + PB8(20) <=> hydroperoxyl(17) + 2BF(1)', [2.000000e+10, -0.0, 0.038]) -# Reaction index: Chemkin #63; RMG #6937 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 63 -reaction('O2(16) + PB9(21) <=> hydroperoxyl(17) + 2BF(1)', [4.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #64; RMG #6938 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 64 -reaction('O2(16) + PB10(22) <=> hydroperoxyl(17) + 2BF(1)', [4.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #65; RMG #7474 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); - -# Reaction 65 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.31900e+00, 1.95700e+00, -4.39600e-01, 1.87100e-02], - [ 1.02100e+01, 9.56600e-01, 1.12300e-01, -6.39800e-02], - [-4.94900e-01, 3.45800e-01, 3.97700e-02, 2.00200e-03], - [-3.41400e-01, 2.05000e-01, 1.76000e-02, -8.20600e-03], - [-2.01300e-01, 8.72200e-02, 3.04400e-02, -7.02600e-03], - [-8.30900e-02, 6.26100e-03, 2.20200e-02, 5.46100e-04]]) -# Reaction index: Chemkin #66; RMG #7475 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); - -# Reaction 66 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.04600e+00, 8.99300e-01, -1.79400e-01, 1.09000e-02], - [ 9.72100e+00, 1.04400e+00, -6.36000e-02, 3.58300e-02], - [-2.84800e-01, 4.81600e-01, -1.06100e-01, -2.64100e-02], - [-3.38900e-01, 2.53400e-01, -3.20600e-02, -1.28300e-02], - [-1.92900e-01, 1.35200e-01, 1.23500e-02, -1.36800e-02], - [-7.22500e-02, 5.30700e-02, 1.88100e-02, -1.27400e-02]]) -# Reaction index: Chemkin #67; RMG #7616 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), 2BF_radical_0(2); - -# Reaction 67 -chebyshev_reaction('C8H11O(10) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.19900e+00, 1.81400e+00, -4.28200e-01, 3.44500e-02], - [ 5.55700e-01, 1.15300e+00, 4.99700e-02, -7.83100e-02], - [-7.10200e-01, 4.09200e-01, 6.33500e-02, -2.05000e-02], - [-3.09700e-01, 1.24800e-01, 2.44000e-02, -6.17000e-03], - [-8.84100e-02, -6.35200e-05, 1.59000e-02, -3.83600e-03], - [-2.23300e-02, -1.23300e-02, 1.21600e-02, -1.77000e-03]]) -# Reaction index: Chemkin #68; RMG #7683 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), 2BF_radical_0(2); - -# Reaction 68 -chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.59000e-01, 1.25200e+00, -3.42700e-01, -2.60100e-02], - [ 7.47300e+00, 1.32300e+00, -1.96100e-01, -1.74700e-04], - [-4.83200e-01, 4.06700e-01, 1.61900e-01, -5.29300e-02], - [-4.87100e-01, 3.71500e-01, 3.55400e-02, -2.44800e-02], - [-2.12400e-01, 7.81000e-02, 1.85400e-02, 1.82400e-02], - [-8.02800e-02, -1.61900e-02, 2.46700e-02, 1.12900e-03]]) -# Reaction index: Chemkin #69; RMG #7651 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), 2BF_radical_0(2); - -# Reaction 69 -chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.88900e+00, 1.22000e+00, -6.22500e-01, -1.15200e-02], - [ 2.88600e+00, 1.45000e+00, 1.07200e-01, -6.27400e-02], - [-6.88500e-01, 5.04900e-01, 9.73800e-02, -2.56200e-02], - [-3.35200e-01, 1.59600e-01, 3.40300e-02, -7.90700e-03], - [-1.74200e-01, 2.87400e-02, 2.02000e-02, -1.72600e-03], - [-7.49800e-02, -3.70100e-03, 2.08500e-02, 1.64700e-03]]) -# Reaction index: Chemkin #70; RMG #7539 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); - -# Reaction 70 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.95200e+00, 2.09700e+00, -1.16900e-01, -2.11200e-02], - [ 1.10600e+01, 6.65300e-01, -1.80600e-02, 1.25100e-02], - [-4.47500e-01, 2.43900e-01, -4.43000e-02, 3.49200e-02], - [-3.50700e-01, 1.77800e-01, -2.78300e-02, 8.40700e-03], - [-2.21300e-01, 1.30000e-01, -3.94200e-03, -1.38300e-02], - [-9.01100e-02, 5.10600e-02, 4.01500e-03, -1.39300e-02]]) -# Reaction index: Chemkin #71; RMG #7682 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), 2BF_radical_1(4); - -# Reaction 71 -chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.62200e+00, 1.58100e+00, -2.98100e-01, -9.96800e-03], - [ 3.71900e+00, 1.04100e+00, 5.39200e-02, -3.53500e-02], - [-6.07700e-01, 3.94700e-01, 2.91900e-02, 1.59900e-02], - [-4.10900e-01, 2.44300e-01, 8.10100e-03, -1.17400e-03], - [-2.63100e-01, 1.41500e-01, 1.32500e-02, -4.98800e-03], - [-1.28600e-01, 4.79500e-02, 1.08800e-02, -3.29400e-04]]) -# Reaction index: Chemkin #72; RMG #7650 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), 2BF_radical_1(4); - -# Reaction 72 -chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.79700e-02, 1.42800e+00, -5.75400e-01, -1.09800e-02], - [ 4.60600e+00, 1.95600e+00, 2.15400e-01, -7.15700e-02], - [-2.06500e-02, 2.73700e-01, 1.62400e-01, 3.27900e-02], - [ 2.00900e-02, 1.05100e-01, 5.10200e-02, 6.97200e-03], - [-9.28300e-02, 6.44200e-02, 2.40500e-02, -7.15600e-03], - [-1.09700e-01, -1.52000e-02, 4.84700e-03, -2.98100e-03]]) -# Reaction index: Chemkin #73; RMG #7540 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); - -# Reaction 73 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.44800e-01, 8.85700e-01, 5.08000e-02, -3.46300e-02], - [ 7.31800e+00, 4.04800e-01, -1.72800e-01, 6.11100e-02], - [-2.93100e-01, 3.87800e-01, -1.30200e-01, 7.56100e-03], - [-2.48500e-01, 2.58500e-01, -5.24800e-02, -7.48500e-03], - [-1.40400e-01, 1.48100e-01, -1.59000e-02, -1.86500e-02], - [-6.00400e-02, 6.87700e-02, 1.23800e-03, -1.50300e-02]]) -# Reaction index: Chemkin #74; RMG #7615 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), 2BF_radical_2(6); - -# Reaction 74 -chebyshev_reaction('C8H11O(10) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.17000e+00, 2.20100e+00, -1.12500e-01, -4.66000e-02], - [ 3.01900e+00, 4.87300e-01, -1.35200e-02, 5.77700e-02], - [-4.82300e-01, 2.95800e-01, -5.46400e-02, 2.44600e-02], - [-2.92100e-01, 1.47100e-01, -4.35800e-02, 4.98500e-03], - [-1.12100e-01, 7.90200e-02, -2.74800e-02, -1.69500e-02], - [-3.87300e-02, 4.81100e-02, -3.35600e-03, -2.00900e-02]]) -# Reaction index: Chemkin #75; RMG #7681 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), 2BF_radical_2(6); - -# Reaction 75 -chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.12100e+00, 9.66500e-01, 8.21200e-02, -7.87600e-03], - [ 3.27800e+00, 5.66900e-01, -1.85600e-01, 4.57900e-02], - [-4.23900e-01, 4.84400e-01, -1.00700e-01, 5.98500e-05], - [-3.67500e-01, 3.10200e-01, -2.77700e-02, -8.74500e-03], - [-2.23900e-01, 1.77900e-01, -1.24100e-03, -1.49700e-02], - [-1.05800e-01, 7.93800e-02, 7.06400e-03, -1.09400e-02]]) -# Reaction index: Chemkin #76; RMG #7649 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), 2BF_radical_2(6); - -# Reaction 76 -chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.89300e+00, 1.15700e+00, -1.66500e-01, -6.02600e-02], - [ 4.12700e+00, 1.39000e+00, -1.23100e-01, 3.77400e-02], - [-2.95000e-01, 3.37600e-01, 4.11600e-03, 1.63300e-02], - [-2.34400e-01, 9.20700e-02, -1.22100e-02, 1.09600e-02], - [-1.90800e-01, 9.86900e-02, -1.65900e-02, -1.37000e-02], - [-1.02800e-01, 7.07200e-02, 1.67500e-03, -1.54600e-02]]) -# Reaction index: Chemkin #77; RMG #7613 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), 2BF_radical_3(8); - -# Reaction 77 -chebyshev_reaction('C8H11O(10) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.12200e+00, 6.58200e-01, -1.56800e-01, -3.89700e-02], - [ 4.75400e+00, 1.05200e+00, -1.40900e-01, 6.26200e-02], - [-6.12000e-02, 5.96300e-01, -1.04600e-01, 8.98200e-04], - [-1.43900e-01, 2.52600e-01, -2.00400e-02, -1.66200e-02], - [-8.42700e-02, 8.50300e-02, 7.80100e-03, -2.08800e-02], - [-6.63900e-02, 3.50400e-02, 1.08800e-02, -1.21000e-02]]) -# Reaction index: Chemkin #78; RMG #7680 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), 2BF_radical_3(8); - -# Reaction 78 -chebyshev_reaction('C8H11O(14) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.47300e+00, 4.59400e-01, -3.92000e-02, -2.65700e-02], - [ 5.11700e+00, 1.15000e+00, -2.53400e-01, 3.14000e-02], - [-4.69700e-01, 5.29500e-01, -5.78700e-03, -3.27700e-02], - [-3.43900e-01, 2.91000e-01, 1.88700e-02, -1.94400e-02], - [-1.83900e-01, 1.14500e-01, 1.85700e-02, 5.84100e-05], - [-9.53500e-02, 4.57800e-02, 5.03200e-03, 4.96900e-03]]) -# Reaction index: Chemkin #79; RMG #7648 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), 2BF_radical_3(8); - -# Reaction 79 -chebyshev_reaction('C8H11O(12) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.85200e-01, 3.94300e-01, -3.45900e-01, -8.73500e-02], - [ 5.37100e+00, 1.68900e+00, -9.75800e-02, 1.57200e-02], - [-1.68500e-01, 2.59300e-01, 2.76300e-02, 2.87700e-02], - [-1.19500e-01, 1.67300e-01, -3.83800e-03, 6.99500e-03], - [-1.33800e-01, 1.42600e-01, 4.39600e-03, -2.42700e-03], - [-1.02300e-01, 5.86200e-02, 6.26400e-03, -3.11800e-03]]) -# Reaction index: Chemkin #80; RMG #7609 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(12); - -# Reaction 80 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.25800e+00, 2.32900e+00, -3.58100e-01, -4.33800e-02], - [ 2.45100e+00, 1.11300e+00, 8.00800e-02, -2.07200e-02], - [-9.06700e-01, 3.24400e-01, 9.75700e-02, -3.76500e-03], - [-3.31600e-01, 3.70800e-02, 3.42700e-02, 6.84400e-03], - [-1.00800e-01, -1.61500e-02, 4.34400e-03, 3.10400e-03], - [-3.77400e-02, -7.87700e-03, 4.85200e-03, 2.35900e-04]]) -# Reaction index: Chemkin #81; RMG #7614 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(14); - -# Reaction 81 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.87300e+00, 1.91000e+00, -1.25100e-01, -5.05700e-02], - [ 7.24100e+00, 1.33100e+00, -2.17800e-01, 3.00700e-02], - [-5.10600e-01, 1.54500e-01, 1.19400e-01, -9.94200e-03], - [-4.85900e-01, 2.72100e-01, 5.40300e-02, -3.48100e-02], - [-1.38500e-01, 7.48600e-02, -2.39700e-02, 1.31600e-02], - [-5.29500e-02, -1.51300e-02, 2.97100e-02, 2.17700e-03]]) -# Reaction index: Chemkin #82; RMG #7678 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(12); - -# Reaction 82 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.02200e+00, 1.35700e-01, 3.85700e-02, -1.18300e-02], - [ 9.50400e+00, 2.24100e+00, -2.42100e-01, -5.96500e-02], - [ 3.70200e-01, 9.19800e-01, -1.12700e-01, -2.55500e-02], - [-2.80200e-01, 5.46400e-02, -4.12900e-02, 4.52800e-02], - [-2.84300e-01, -8.96800e-02, 3.19500e-02, 3.72300e-02], - [-1.00900e-01, 1.70800e-02, 5.97900e-02, -5.10700e-03]]) -# Reaction index: Chemkin #83; RMG #12311 -# PDep reaction: PDepNetwork #114 -# Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); - -# Reaction 83 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> PB8(20) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.00600e+01, 4.66700e-01, -8.12300e-02, 3.38700e-05], - [ 7.04800e-01, 7.34200e-01, -9.94600e-02, -9.78600e-03], - [-2.85900e-01, 3.70700e-01, -7.00500e-03, -1.45600e-02], - [-1.83400e-01, 1.25500e-01, 2.83100e-02, -6.68500e-03], - [-1.05100e-01, 3.53500e-02, 2.18700e-02, 3.41500e-04], - [-6.57700e-02, 1.27500e-02, 1.15200e-02, 1.51200e-03]]) -# Reaction index: Chemkin #84; RMG #7746 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), PB8(20); - -# Reaction 84 -chebyshev_reaction('PB9(21) (+ M) <=> PB8(20) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.75200e+00, 8.65100e-01, -8.49300e-02, 2.97400e-02], - [ 8.51200e+00, 1.14400e+00, -7.95200e-02, 9.15300e-03], - [-5.94200e-01, 5.68900e-01, -1.69900e-02, -1.98800e-02], - [-4.23700e-01, 2.90300e-01, 1.60900e-02, -1.56500e-02], - [-2.95100e-01, 1.59300e-01, 2.32000e-02, -3.95500e-03], - [-1.72400e-01, 7.09000e-02, 1.48400e-02, 4.78900e-04]]) -# Reaction index: Chemkin #85; RMG #12312 -# PDep reaction: PDepNetwork #114 -# Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); - -# Reaction 85 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> PB9(21) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.68800e+00, 4.77000e-01, -9.46600e-03, 1.40000e-02], - [ 9.94400e-01, 7.37700e-01, -3.57500e-02, 1.44600e-02], - [-5.54500e-01, 4.39700e-01, -3.06300e-02, -1.24200e-02], - [-3.47100e-01, 2.35200e-01, 2.92600e-03, -1.93700e-02], - [-2.03700e-01, 1.03200e-01, 2.48700e-02, -9.26600e-03], - [-9.27100e-02, 1.72800e-02, 2.11800e-02, 3.08900e-04]]) -# Reaction index: Chemkin #86; RMG #12370 -# PDep reaction: PDepNetwork #116 -# Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); - -# Reaction 86 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> PB10(22) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.84900e+00, 5.42600e-01, -8.26900e-02, 1.44200e-02], - [ 1.14800e+00, 7.89300e-01, -5.66100e-02, -8.18700e-03], - [-4.61600e-01, 4.43400e-01, 1.24700e-02, -1.82400e-02], - [-2.85600e-01, 1.82600e-01, 3.40300e-02, -1.17200e-02], - [-1.16700e-01, 2.64800e-02, 3.13200e-02, -3.44800e-03], - [-2.13100e-02, -3.31400e-02, 1.70100e-02, 2.20700e-03]]) -# Reaction index: Chemkin #87; RMG #8950 -# PDep reaction: PDepNetwork #41 -# Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); - -# Reaction 87 -chebyshev_reaction('O2(16) + 2BF_radical_0(2) (+ M) <=> 2BF_peroxyl_0(3) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.19900e+01, 2.05300e-01, -7.08900e-02, 6.92600e-03], - [-3.09400e-01, 3.68900e-01, -1.22600e-01, 8.95500e-03], - [-2.07300e-01, 2.67500e-01, -7.73000e-02, -1.52000e-03], - [-1.26000e-01, 1.56800e-01, -3.17300e-02, -9.53000e-03], - [-6.73400e-02, 7.58200e-02, -3.76200e-03, -1.09200e-02], - [-3.41900e-02, 3.31000e-02, 5.54900e-03, -7.60900e-03]]) -# Reaction index: Chemkin #88; RMG #8958 -# PDep reaction: PDepNetwork #42 -# Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); - -# Reaction 88 -chebyshev_reaction('O2(16) + 2BF_radical_1(4) (+ M) <=> 2BF_peroxyl_1(5) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.26500e+01, 3.08200e-01, -8.30700e-02, 1.72800e-03], - [-5.80000e-01, 5.32200e-01, -1.32600e-01, -2.94500e-03], - [-3.18900e-01, 3.41200e-01, -6.14800e-02, -1.37100e-02], - [-1.62100e-01, 1.60600e-01, -4.36200e-03, -1.66400e-02], - [-7.26600e-02, 5.68200e-02, 1.63600e-02, -1.08700e-02], - [-3.45800e-02, 2.03200e-02, 1.32700e-02, -3.83000e-03]]) -# Reaction index: Chemkin #89; RMG #8968 -# PDep reaction: PDepNetwork #43 -# Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); - -# Reaction 89 -chebyshev_reaction('O2(16) + 2BF_radical_2(6) (+ M) <=> 2BF_peroxyl_2(7) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.25000e+01, 4.38900e-01, -7.32400e-02, -3.30000e-03], - [-7.38600e-01, 7.41000e-01, -1.04700e-01, -1.17100e-02], - [-4.74700e-01, 4.38600e-01, -2.22400e-02, -1.73700e-02], - [-2.40500e-01, 1.68600e-01, 3.10200e-02, -1.27200e-02], - [-1.00600e-01, 3.10000e-02, 3.55900e-02, -2.35300e-03], - [-4.33700e-02, -3.32000e-03, 1.84100e-02, 3.70600e-03]]) -# Reaction index: Chemkin #90; RMG #8978 -# PDep reaction: PDepNetwork #44 -# Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); - -# Reaction 90 -chebyshev_reaction('O2(16) + 2BF_radical_3(8) (+ M) <=> 2BF_peroxyl_3(9) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.14300e+01, 9.76000e-01, -1.18300e-01, -2.11000e-04], - [-1.41900e+00, 9.84400e-01, 2.05900e-02, -2.77200e-02], - [-4.79800e-01, 1.30800e-01, 7.94400e-02, 6.34400e-03], - [-1.11800e-01, -6.61300e-02, 2.15200e-02, 1.39100e-02], - [-4.90500e-02, -2.81100e-02, -2.61500e-03, 4.23500e-03], - [-3.42800e-02, -4.43500e-03, -2.56700e-03, 5.18600e-04]]) -# Reaction index: Chemkin #91; RMG #9569 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1326); - -# Reaction 91 -chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.79500e+00, 8.39800e-01, -5.40800e-02, 2.97400e-03], - [ 1.51100e+00, 1.15100e+00, -1.40600e-02, -6.73300e-03], - [-5.49200e-01, 2.60100e-01, 7.40200e-02, -4.95200e-03], - [-4.29300e-01, -1.57300e-01, 3.21500e-02, 8.73500e-03], - [-1.02700e-01, -1.25300e-01, -2.33400e-02, 5.56000e-03], - [ 1.35300e-02, -1.12400e-02, -2.20100e-02, -3.27800e-03]]) -# Reaction index: Chemkin #92; RMG #9013 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), 2BF_radical_2(6); NC3H7(175), H_rad(19); - -# Reaction 92 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.45600e+00, -6.70700e-01, -1.56400e-01, 9.50700e-03], - [ 8.22300e+00, 8.43000e-01, 1.55400e-01, -3.06100e-02], - [-2.50700e-01, -7.34200e-02, 5.00400e-02, 2.68600e-02], - [-1.35100e-01, -1.19700e-01, -4.22600e-02, 3.77800e-03], - [-1.93400e-02, -7.08600e-03, -1.99300e-02, -1.05000e-02], - [ 5.79500e-03, 2.34400e-02, 6.84700e-03, -2.63800e-03]]) -# Reaction index: Chemkin #93; RMG #9014 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), 2BF_radical_1(4); NC3H7(175), H_rad(19); - -# Reaction 93 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.30500e+00, -7.17000e-01, -1.49800e-01, 1.20100e-02], - [ 7.77600e+00, 8.91400e-01, 1.40400e-01, -3.29900e-02], - [-2.97700e-01, -6.34600e-02, 5.98900e-02, 2.45800e-02], - [-1.56000e-01, -1.30000e-01, -4.03300e-02, 6.57900e-03], - [-2.40500e-02, -1.17000e-02, -2.33400e-02, -1.01900e-02], - [ 5.93100e-03, 2.46300e-02, 5.68900e-03, -3.66700e-03]]) -# Reaction index: Chemkin #94; RMG #9015 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), 2BF_radical_3(8); NC3H7(175), H_rad(19); - -# Reaction 94 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.18200e+00, -1.07700e+00, -6.85000e-02, 5.75200e-03], - [ 4.55000e+00, 1.15300e+00, 4.16500e-03, -1.18100e-02], - [-3.57400e-01, 1.58000e-01, 8.82300e-02, -2.72500e-03], - [-2.85300e-01, -1.85800e-01, 1.49400e-02, 1.25100e-02], - [-4.85300e-02, -9.36600e-02, -3.38900e-02, 2.62900e-03], - [ 2.03300e-02, 1.23500e-02, -1.69700e-02, -5.78000e-03]]) -# Reaction index: Chemkin #95; RMG #9016 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), 2BF_radical_0(2); NC3H7(175), H_rad(19); - -# Reaction 95 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.01800e+00, -6.13100e-01, -1.61400e-01, 5.21400e-03], - [ 8.60600e+00, 7.82300e-01, 1.70400e-01, -2.54000e-02], - [-2.37400e-01, -8.51700e-02, 3.71700e-02, 2.84100e-02], - [-1.23600e-01, -1.07100e-01, -4.35600e-02, 1.12800e-04], - [-1.81000e-02, -1.30500e-03, -1.55000e-02, -1.04100e-02], - [ 3.87400e-03, 2.19100e-02, 8.04300e-03, -1.28100e-03]]) -# Reaction index: Chemkin #96; RMG #9017 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C8H11O(10); NC3H7(175), H_rad(19); - -# Reaction 96 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.39000e+01, -7.23300e-02, -4.47700e-02, -1.98600e-02], - [ 1.40900e+01, 8.49300e-02, 5.22000e-02, 2.27800e-02], - [-4.41100e-01, 1.23800e-02, 7.82600e-03, 3.65100e-03], - [ 4.63400e-03, -3.92700e-02, -2.31900e-02, -9.20400e-03], - [-3.15000e-02, 1.19800e-02, 6.05100e-03, 1.37000e-03], - [-1.66700e-02, 5.67700e-03, 3.70700e-03, 1.80300e-03]]) -# Reaction index: Chemkin #97; RMG #9018 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C8H11O(12); NC3H7(175), H_rad(19); - -# Reaction 97 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.13800e+01, -7.95100e-02, -4.87100e-02, -2.11400e-02], - [ 1.42500e+01, 9.48400e-02, 5.76000e-02, 2.44900e-02], - [-4.33300e-01, 1.02900e-02, 6.67300e-03, 3.27900e-03], - [-1.89700e-02, -4.07000e-02, -2.38000e-02, -9.24100e-03], - [-4.10700e-02, 1.29800e-02, 6.39000e-03, 1.28700e-03], - [-1.78700e-02, 5.37100e-03, 3.60300e-03, 1.82500e-03]]) -# Reaction index: Chemkin #98; RMG #9019 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C8H11O(14); NC3H7(175), H_rad(19); - -# Reaction 98 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.22100e+01, -1.36300e-01, -8.66000e-02, -4.06700e-02], - [ 1.42200e+01, 1.29700e-01, 8.06000e-02, 3.60500e-02], - [-3.87300e-01, 2.59800e-02, 1.69000e-02, 8.34200e-03], - [ 1.59900e-02, -3.57000e-02, -2.04800e-02, -7.51000e-03], - [-3.10000e-02, 8.14100e-03, 3.54600e-03, 1.81000e-04], - [-1.71800e-02, 1.58200e-03, 1.07300e-03, 5.38500e-04]]) -# Reaction index: Chemkin #99; RMG #9303 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), 2BF(1); - -# Reaction 99 -chebyshev_reaction('C8H12O(1334) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.04500e+00, 6.27800e-01, -6.18100e-02, 2.82600e-03], - [ 9.05300e+00, 1.04100e+00, -8.22000e-02, 8.24500e-05], - [-1.24200e+00, 5.75900e-01, -8.75200e-03, -6.01800e-03], - [-7.13200e-01, 1.75900e-01, 2.46400e-02, -3.16500e-03], - [-2.88100e-01, -7.16100e-03, 1.29300e-02, 1.98200e-03], - [-7.58200e-02, -2.81700e-02, -5.61500e-03, 2.03800e-03]]) -# Reaction index: Chemkin #100; RMG #9023 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), C8H12O(1334); C5H5O(1326), C8H12O(1334); - -# Reaction 100 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1334) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.03900e+00, -7.97700e-01, -1.21500e-01, 3.68600e-03], - [ 3.47000e+00, 1.77200e+00, -1.16700e-01, -9.78700e-03], - [-6.96100e-01, 6.47600e-01, 3.64800e-02, -1.42500e-02], - [-6.08200e-01, 1.15300e-02, 4.31600e-02, -6.43700e-04], - [-2.03600e-01, -8.30500e-02, 1.85300e-03, 1.08200e-03], - [-3.39700e-02, -1.20800e-02, -4.40100e-03, -3.13500e-03]]) -# Reaction index: Chemkin #101; RMG #9524 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1334); - -# Reaction 101 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1334) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.59400e+00, 2.38700e+00, -6.48800e-02, -1.10700e-04], - [-1.03800e+00, 6.71400e-01, -9.95000e-02, -4.10100e-03], - [-5.61200e-01, 4.28300e-01, -3.39500e-02, -1.03700e-02], - [-3.01500e-01, 1.82800e-01, 1.86900e-02, -1.06200e-02], - [-1.34000e-01, 3.22700e-02, 3.32100e-02, -4.36500e-03], - [-5.15600e-02, -1.60400e-02, 2.04200e-02, 1.90800e-03]]) -# Reaction index: Chemkin #102; RMG #697 -# Library reaction: CurranPentane -# Flux pairs: O2(16), NC3H7O2(178); NC3H7(175), NC3H7O2(178); - -# Reaction 102 -pdep_arrhenius('O2(16) + NC3H7(175) <=> NC3H7O2(178)', - [(0.01, 'atm'), 9.200000e+08, 0.405, -4.399], - [(0.1, 'atm'), 1.450000e+14, -0.984, -1.711], - [(1.0, 'atm'), 2.090000e+13, -0.499, -0.938], - [(10.0, 'atm'), 1.150000e+20, -2.42, 2.451], - [(100.0, 'atm'), 2.070000e+16, -1.3, 0.803]) -# Reaction index: Chemkin #103; RMG #9312 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_2(6); - -# Reaction 103 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.61900e+01, 3.00600e-02, -2.73500e-01, 1.57800e-02], - [ 1.71000e+01, 1.75700e+00, 7.79600e-02, -5.29400e-02], - [-5.85500e-01, 2.32300e-01, 1.03900e-01, 3.56500e-04], - [-3.13700e-01, -1.21700e-01, 2.40400e-02, 2.60700e-03], - [-8.61100e-02, -5.51400e-02, 7.05500e-04, 3.79800e-03], - [-3.30200e-02, 1.52400e-02, -1.88900e-03, 5.22600e-03]]) -# Reaction index: Chemkin #104; RMG #9313 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_1(4); - -# Reaction 104 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.60300e+01, -3.59400e-02, -2.62600e-01, 1.70500e-02], - [ 1.66800e+01, 1.79700e+00, 5.84000e-02, -5.27400e-02], - [-6.33300e-01, 2.53400e-01, 1.06700e-01, -1.17100e-03], - [-3.40500e-01, -1.22100e-01, 2.58200e-02, 2.91900e-03], - [-9.35700e-02, -5.80200e-02, 1.04200e-03, 2.70000e-03], - [-3.34700e-02, 1.47400e-02, -1.15500e-03, 4.98700e-03]]) -# Reaction index: Chemkin #105; RMG #9314 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_3(8); - -# Reaction 105 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.15600e+01, -5.61400e-01, -1.54800e-01, 7.25400e-03], - [ 1.38600e+01, 1.92200e+00, -9.18100e-02, -2.14400e-02], - [-6.78400e-01, 5.22000e-01, 8.03600e-02, -1.65200e-02], - [-5.12000e-01, -7.46100e-02, 4.66000e-02, 1.99600e-03], - [-1.50700e-01, -8.59600e-02, 1.78700e-03, -3.98800e-04], - [-2.76100e-02, -1.26800e-04, 1.20500e-03, -1.68100e-03]]) -# Reaction index: Chemkin #106; RMG #9315 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_0(2); - -# Reaction 106 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.67600e+01, 1.16000e-01, -2.83900e-01, 1.30800e-02], - [ 1.74400e+01, 1.70800e+00, 1.00800e-01, -5.15400e-02], - [-5.73600e-01, 2.05100e-01, 1.00200e-01, 1.67100e-03], - [-2.94700e-01, -1.22200e-01, 2.18900e-02, 2.58100e-03], - [-8.05800e-02, -5.18400e-02, -1.09100e-04, 5.37300e-03], - [-3.34900e-02, 1.55400e-02, -2.94400e-03, 5.26500e-03]]) -# Reaction index: Chemkin #107; RMG #9316 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(10); - -# Reaction 107 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.69000e+01, 1.04400e+00, -2.53700e-01, -5.40000e-03], - [ 2.26600e+01, 9.02100e-01, 1.45700e-01, -4.12200e-02], - [-7.15500e-01, 1.12800e-01, 9.58700e-02, 1.48700e-02], - [-7.95500e-02, -1.20500e-01, -1.59600e-02, 1.34800e-02], - [-5.47100e-02, -2.26500e-02, -1.39700e-02, 3.45700e-03], - [-4.20100e-02, 1.47400e-02, -2.06400e-03, -4.33800e-03]]) -# Reaction index: Chemkin #108; RMG #9317 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(12); - -# Reaction 108 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.41800e+01, 9.97900e-01, -2.84000e-01, -1.26100e-02], - [ 2.28300e+01, 9.70600e-01, 1.85000e-01, -3.86700e-02], - [-5.72500e-01, 7.28800e-02, 7.48000e-02, 1.57000e-02], - [-9.67700e-02, -1.05300e-01, -7.12800e-03, 1.37200e-02], - [-2.67100e-02, -2.94500e-02, -1.73900e-02, 3.33400e-03], - [-3.64400e-02, 1.90400e-02, -5.51100e-04, -4.17600e-03]]) -# Reaction index: Chemkin #109; RMG #9318 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(14); - -# Reaction 109 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.52000e+01, 9.75000e-01, -2.94900e-01, -2.57600e-02], - [ 2.27900e+01, 9.48200e-01, 1.71000e-01, -2.85600e-02], - [-6.63000e-01, 1.27300e-01, 1.04900e-01, 1.86300e-02], - [-6.88200e-02, -1.15800e-01, -1.23500e-02, 1.52300e-02], - [-5.40900e-02, -2.59200e-02, -1.58100e-02, 2.73300e-03], - [-4.24600e-02, 1.08200e-02, -4.57000e-03, -5.39000e-03]]) -# Reaction index: Chemkin #110; RMG #7785 -# PDep reaction: PDepNetwork #39 -# Flux pairs: NC3H7(175), IC3H7(176); - -# Reaction 110 -chebyshev_reaction('NC3H7(175) (+ M) <=> IC3H7(176) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.90700e+00, 3.60400e-01, -6.48200e-02, 1.53400e-03], - [ 1.12700e+01, 6.05600e-01, -9.10100e-02, -4.77800e-03], - [-3.66300e-01, 3.65000e-01, -2.38900e-02, -1.23200e-02], - [-2.03300e-01, 1.51800e-01, 1.58100e-02, -9.09100e-03], - [-8.30800e-02, 3.19400e-02, 2.03500e-02, -1.40700e-03], - [-2.14700e-02, -1.02100e-02, 9.94500e-03, 2.77300e-03]]) -# Reaction index: Chemkin #111; RMG #9570 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_2(6); - -# Reaction 111 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.51000e+00, 1.35400e+00, -1.54900e-01, 7.91100e-03], - [ 6.86800e+00, 8.26200e-01, 1.59600e-01, -2.82900e-02], - [-1.64000e-01, -9.15900e-02, 4.32000e-02, 2.75400e-02], - [-1.18400e-01, -1.15100e-01, -4.46100e-02, 1.65100e-03], - [-1.92400e-02, 1.80100e-04, -1.69000e-02, -1.07200e-02], - [ 2.95000e-03, 2.41000e-02, 8.60200e-03, -1.62000e-03]]) -# Reaction index: Chemkin #112; RMG #9571 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_1(4); - -# Reaction 112 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.37600e+00, 1.31000e+00, -1.49100e-01, 1.04700e-02], - [ 6.43300e+00, 8.74000e-01, 1.46000e-01, -3.10000e-02], - [-2.10600e-01, -8.41200e-02, 5.30300e-02, 2.57600e-02], - [-1.38900e-01, -1.25400e-01, -4.35000e-02, 4.38800e-03], - [-2.35800e-02, -3.50800e-03, -2.03000e-02, -1.07000e-02], - [ 3.10400e-03, 2.56500e-02, 7.82000e-03, -2.63000e-03]]) -# Reaction index: Chemkin #113; RMG #9572 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_3(8); - -# Reaction 113 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.10300e+00, 9.65200e-01, -7.45800e-02, 6.66100e-03], - [ 3.36900e+00, 1.14800e+00, 1.48700e-02, -1.40700e-02], - [-2.92100e-01, 1.06600e-01, 9.16200e-02, -5.39600e-04], - [-2.58400e-01, -1.94600e-01, 4.63500e-03, 1.35500e-02], - [-4.07300e-02, -7.57200e-02, -3.70500e-02, 4.69500e-04], - [ 1.76000e-02, 2.24800e-02, -1.28200e-02, -6.61800e-03]]) -# Reaction index: Chemkin #114; RMG #9573 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_0(2); - -# Reaction 114 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.05000e+00, 1.40900e+00, -1.59100e-01, 3.67000e-03], - [ 7.24100e+00, 7.66200e-01, 1.73100e-01, -2.28600e-02], - [-1.51500e-01, -1.00500e-01, 3.05600e-02, 2.85000e-02], - [-1.07500e-01, -1.02400e-01, -4.49600e-02, -1.83400e-03], - [-1.85400e-02, 4.87100e-03, -1.25600e-02, -1.03000e-02], - [ 9.71700e-04, 2.21100e-02, 9.34400e-03, -3.32300e-04]]) -# Reaction index: Chemkin #115; RMG #9574 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(10); - -# Reaction 115 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.57500e+01, 1.93100e+00, -4.30300e-02, -1.91600e-02], - [ 1.26300e+01, 8.22700e-02, 5.06600e-02, 2.22100e-02], - [-3.72400e-01, 1.08500e-02, 6.88300e-03, 3.24000e-03], - [ 1.62000e-02, -3.79300e-02, -2.24800e-02, -9.00200e-03], - [-3.24200e-02, 1.22300e-02, 6.27300e-03, 1.53200e-03], - [-1.90500e-02, 5.46800e-03, 3.60600e-03, 1.78900e-03]]) -# Reaction index: Chemkin #116; RMG #9575 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(12); - -# Reaction 116 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.32400e+01, 1.92400e+00, -4.68500e-02, -2.04100e-02], - [ 1.27900e+01, 9.19100e-02, 5.59200e-02, 2.39000e-02], - [-3.64200e-01, 8.71700e-03, 5.71300e-03, 2.85800e-03], - [-7.18300e-03, -3.93100e-02, -2.30800e-02, -9.05100e-03], - [-4.20300e-02, 1.32400e-02, 6.63900e-03, 1.46800e-03], - [-2.02800e-02, 5.16700e-03, 3.50500e-03, 1.81400e-03]]) -# Reaction index: Chemkin #117; RMG #9576 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(14); - -# Reaction 117 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.40600e+01, 1.86800e+00, -8.40800e-02, -3.96100e-02], - [ 1.27600e+01, 1.27000e-01, 7.90700e-02, 3.55200e-02], - [-3.18800e-01, 2.36700e-02, 1.54900e-02, 7.73000e-03], - [ 2.74300e-02, -3.47200e-02, -2.00000e-02, -7.42900e-03], - [-3.18800e-02, 8.48600e-03, 3.81500e-03, 3.47000e-04], - [-1.94800e-02, 1.53300e-03, 1.06500e-03, 5.57700e-04]]) -# Reaction index: Chemkin #118; RMG #9453 -# PDep reaction: PDepNetwork #47 -# Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); - -# Reaction 118 -chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34900e+01, -3.07800e-03, -2.14200e-03, -1.20300e-03], - [ 2.20500e+01, -2.93900e-03, -2.04400e-03, -1.14600e-03], - [-1.31900e+00, -5.16800e-05, -3.50800e-05, -1.87200e-05], - [-2.96800e-01, 6.17300e-04, 4.29000e-04, 2.40300e-04], - [-1.35600e-01, 3.49500e-04, 2.42600e-04, 1.35500e-04], - [-4.81000e-02, -7.02000e-05, -4.89900e-05, -2.76700e-05]], - options='duplicate') -# Reaction index: Chemkin #119; RMG #9496 -# PDep reaction: PDepNetwork #46 -# Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); - -# Reaction 119 -chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.07700e+01, 8.22400e-01, -1.54100e-01, 2.94400e-03], - [-5.74700e-01, 8.25000e-01, -1.85200e-02, -3.90400e-02], - [-3.21100e-01, 2.41300e-01, 6.24700e-02, -8.84000e-03], - [-1.47600e-01, 5.63300e-02, 3.81300e-02, 6.32800e-03], - [-6.64600e-02, 6.41600e-03, 1.71600e-02, 5.82200e-03], - [-1.94000e-02, -1.31600e-02, 6.05400e-03, 3.96600e-03]], - options='duplicate') -# Reaction index: Chemkin #120; RMG #320 -# Library reaction: CurranPentane -# Flux pairs: R1_44(40), C2H5(127); R1_44(40), H_rad(19); - -# Reaction 120 -pdep_arrhenius('R1_44(40) + R1_44(40) <=> H_rad(19) + C2H5(127)', - [(0.01, 'atm'), 4.740000e+12, 0.105, 10.664], - [(0.1, 'atm'), 2.570000e+13, -0.096, 11.406], - [(1.0, 'atm'), 3.100000e+14, -0.362, 13.373], - [(10.0, 'atm'), 2.150000e+10, 0.885, 13.533], - [(100.0, 'atm'), 1.032000e+02, 3.23, 11.236]) -# Reaction index: Chemkin #121; RMG #657 -# Library reaction: CurranPentane -# Flux pairs: IC3H7(176), C2H5(127); H_rad(19), R1_44(40); - -# Reaction 121 -reaction('H_rad(19) + IC3H7(176) <=> R1_44(40) + C2H5(127)', [2.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #122; RMG #4314 -# Library reaction: JetSurF2.0 -# Flux pairs: NC3H7(175), C2H5(127); H_rad(19), R1_44(40); - -# Reaction 122 -reaction('H_rad(19) + NC3H7(175) <=> R1_44(40) + C2H5(127)', [3.700000e+24, -2.92, 12.505]) -# Reaction index: Chemkin #123; RMG #8987 -# PDep reaction: PDepNetwork #48 -# Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); - -# Reaction 123 -chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.04100e+01, 1.66200e+00, -1.20700e-01, -1.46700e-02], - [-1.39200e+00, 3.65600e-01, 1.22200e-01, 8.76800e-03], - [-2.23100e-01, -5.71900e-03, 5.45500e-03, 5.32000e-03], - [ 3.77300e-02, -1.78500e-02, -6.70100e-03, -4.92300e-04], - [ 1.41900e-02, -3.96100e-03, -1.88300e-03, -1.90000e-04], - [-2.08900e-02, -1.26700e-03, -1.53500e-04, 1.96500e-04]], - options='duplicate') -# Reaction index: Chemkin #124; RMG #9455 -# PDep reaction: PDepNetwork #47 -# Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); - -# Reaction 124 -chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.04100e+01, 1.66000e+00, -1.20100e-01, -1.44400e-02], - [-1.39300e+00, 3.67900e-01, 1.21500e-01, 8.47700e-03], - [-2.23000e-01, -5.87600e-03, 5.54100e-03, 5.34100e-03], - [ 3.76400e-02, -1.80600e-02, -6.65900e-03, -4.52300e-04], - [ 1.39800e-02, -4.01200e-03, -1.87300e-03, -1.75500e-04], - [-2.10300e-02, -1.27300e-03, -1.50500e-04, 1.93500e-04]], - options='duplicate') -# Reaction index: Chemkin #125; RMG #6212 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), C2H5(127); 2BF(1), C6H7O(1325); - -# Reaction 125 -chebyshev_reaction('2BF(1) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.93500e+01, 3.45400e-01, -6.12000e-02, 5.04400e-04], - [ 2.65900e+01, 6.06300e-01, -9.69900e-02, -3.01600e-03], - [-6.45700e-01, 4.04300e-01, -4.14500e-02, -9.56700e-03], - [-3.43700e-01, 1.90000e-01, 6.22300e-03, -1.07400e-02], - [-1.40300e-01, 4.33200e-02, 2.48500e-02, -5.68300e-03], - [-3.74600e-02, -1.81400e-02, 1.93500e-02, 3.92600e-04]]) -# Reaction index: Chemkin #126; RMG #9048 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C6H7O(1325); NC3H7(175), C2H5(127); - -# Reaction 126 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.52000e+00, -9.88900e-01, -9.38500e-02, 1.07600e-02], - [ 5.05100e+00, 1.10800e+00, 3.60800e-02, -2.16800e-02], - [-5.56100e-01, 7.88000e-02, 9.53200e-02, 2.66200e-03], - [-3.12600e-01, -1.76500e-01, -3.24100e-03, 1.52700e-02], - [-7.26500e-02, -6.45700e-02, -3.64500e-02, -9.95800e-04], - [ 2.42600e-03, 1.89600e-02, -1.04200e-02, -6.89000e-03]]) -# Reaction index: Chemkin #127; RMG #9346 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), C2H5(127); C8H12O(1334), C6H7O(1325); - -# Reaction 127 -chebyshev_reaction('C8H12O(1334) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.01700e+01, -4.43000e-01, -1.90000e-01, 1.32400e-02], - [ 1.42600e+01, 1.89800e+00, -6.46600e-02, -3.22400e-02], - [-8.42500e-01, 4.28300e-01, 9.51400e-02, -1.44900e-02], - [-5.13500e-01, -9.51000e-02, 3.96700e-02, 3.03900e-03], - [-1.58000e-01, -7.55400e-02, 6.46100e-04, -1.21200e-03], - [-4.05700e-02, 7.07500e-03, 1.35300e-03, -1.69400e-04]]) -# Reaction index: Chemkin #128; RMG #9604 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C2H5(127); C8H12O(1300), C6H7O(1325); - -# Reaction 128 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.10700e-01, 1.05000e+00, -9.82800e-02, 1.09000e-02], - [ 3.77900e+00, 1.09700e+00, 4.71700e-02, -2.30900e-02], - [-4.78100e-01, 3.79600e-02, 9.39400e-02, 5.60100e-03], - [-2.92900e-01, -1.79000e-01, -1.23500e-02, 1.49600e-02], - [-6.81100e-02, -5.00300e-02, -3.68300e-02, -3.20800e-03], - [ 4.06700e-04, 2.52900e-02, -6.29000e-03, -7.02800e-03]]) -# Reaction index: Chemkin #129; RMG #10046 -# PDep reaction: PDepNetwork #92 -# Flux pairs: C6H7O(1785), C6H7O(1325); - -# Reaction 129 -chebyshev_reaction('C6H7O(1785) (+ M) <=> C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.43900e+00, 2.02300e+00, -6.55600e-02, -1.22800e-02], - [ 1.24500e+00, 2.82300e-01, -3.38400e-03, 1.05000e-02], - [-3.38700e-01, 1.71300e-01, -3.64900e-02, -2.41700e-03], - [-1.70800e-01, 1.24900e-01, -2.62600e-02, -3.13400e-03], - [-1.30000e-01, 8.43700e-02, -1.34400e-02, -3.25900e-03], - [-7.93700e-02, 4.94800e-02, -4.07900e-03, -3.11800e-03]]) -# Reaction index: Chemkin #130; RMG #700 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), C3H6OOH1-3(195); - -# Reaction 130 -reaction('NC3H7O2(178) <=> C3H6OOH1-3(195)', [3.566000e+06, 1.6, 21.0]) -# Reaction index: Chemkin #131; RMG #10728 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), 2BF(1); - -# Reaction 131 -chebyshev_reaction('C8H12O(1732) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.00300e+00, 2.01700e+00, -3.25900e-01, 2.33200e-02], - [-1.87700e+00, 1.63200e+00, 8.66400e-02, -6.56700e-02], - [-1.26600e+00, 2.24200e-01, 1.14100e-01, -8.11300e-04], - [-5.28300e-01, -9.85600e-02, 2.07000e-02, 7.44900e-03], - [-8.02500e-02, -2.80400e-02, -7.32700e-03, 1.45200e-03], - [ 4.54400e-02, 3.43000e-02, 3.23900e-04, -1.29700e-04]]) -# Reaction index: Chemkin #132; RMG #10732 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1326); - -# Reaction 132 -chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.41300e+00, 3.38200e-01, -2.97600e-01, 1.00200e-02], - [ 4.21800e-01, 1.70100e+00, 1.61800e-01, -5.89200e-02], - [-5.52100e-01, 6.56200e-02, 1.12100e-01, 1.25300e-02], - [-3.56000e-01, -1.64500e-01, -6.77800e-04, 1.30300e-02], - [-8.45400e-02, -3.08800e-02, -1.51300e-02, 5.03200e-03], - [ 3.74600e-03, 2.80000e-02, -2.25700e-03, 1.77900e-04]]) -# Reaction index: Chemkin #133; RMG #10570 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1334); - -# Reaction 133 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1334) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.82800e+00, 2.76300e+00, -1.46300e-01, 1.31800e-02], - [-1.43900e+00, 9.28600e-01, -4.89700e-02, -3.89700e-02], - [-5.86600e-01, 2.63800e-01, 8.51700e-02, -2.36500e-02], - [-2.00300e-01, -1.92300e-02, 5.94000e-02, 1.08400e-02], - [-7.45400e-02, -3.32200e-02, 6.12800e-03, 1.45900e-02], - [-4.83600e-02, 5.84300e-03, -8.78500e-03, 2.48000e-03]]) -# Reaction index: Chemkin #134; RMG #10729 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1300); - -# Reaction 134 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.75200e+00, 2.88300e+00, -1.43400e-01, 1.10200e-02], - [ 3.25000e-01, 1.00400e+00, -9.43000e-03, -4.40100e-02], - [-2.03200e-01, 1.91000e-01, 1.05400e-01, -1.24600e-02], - [-2.14800e-01, -9.11700e-02, 4.09800e-02, 2.18300e-02], - [-6.20800e-02, -5.52400e-02, -1.62700e-02, 1.29200e-02], - [ 9.16700e-03, 7.97700e-03, -1.49800e-02, -3.55200e-03]]) -# Reaction index: Chemkin #135; RMG #6218 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), C8H12O(1331); - -# Reaction 135 -chebyshev_reaction('2BF(1) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.78500e+01, 2.23000e+00, -2.21500e-01, -2.57500e-02], - [ 3.19300e+01, 1.10400e+00, 3.18200e-02, 2.72400e-03], - [-7.40800e-01, 4.13600e-01, 1.33700e-02, -4.81000e-03], - [-3.04700e-01, 1.02200e-01, 3.81300e-02, -1.15900e-02], - [-5.04200e-02, -3.47800e-02, 2.64200e-02, -1.51400e-03], - [ 2.51800e-02, -4.97900e-02, 8.34300e-03, 5.08300e-03]]) -# Reaction index: Chemkin #136; RMG #9054 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), C8H12O(1331); C5H5O(1326), C8H12O(1331); - -# Reaction 136 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.10000e+00, 1.26400e+00, -2.72200e-01, -3.87600e-02], - [ 9.65100e+00, 8.85300e-01, 2.86000e-01, 1.36800e-02], - [-4.58700e-01, -7.65500e-02, 2.30700e-02, 3.17200e-02], - [-1.66600e-01, -8.97400e-02, -3.67200e-02, -2.28500e-03], - [-1.68900e-03, -1.12400e-02, -1.46000e-02, -8.49700e-03], - [ 2.40300e-02, 1.23900e-02, 2.59300e-03, -2.06500e-03]]) -# Reaction index: Chemkin #137; RMG #9352 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), C8H12O(1331); - -# Reaction 137 -chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.78300e+01, 2.02700e+00, -4.09000e-01, -2.30600e-02], - [ 1.84600e+01, 1.77400e+00, 2.29100e-01, -2.30100e-02], - [-7.72400e-01, 1.99700e-01, 8.78500e-02, 5.00900e-03], - [-3.33600e-01, -1.01800e-01, 2.44400e-02, 3.10300e-03], - [-6.72300e-02, -5.52700e-02, -1.20200e-03, 6.80600e-03], - [-1.53100e-02, 8.81600e-03, -6.69400e-03, 3.23400e-03]]) -# Reaction index: Chemkin #138; RMG #9610 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1331); - -# Reaction 138 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.09600e+00, 3.29100e+00, -2.64900e-01, -3.90000e-02], - [ 8.23700e+00, 8.66600e-01, 2.83900e-01, 1.57500e-02], - [-3.65200e-01, -9.19100e-02, 1.64800e-02, 3.08100e-02], - [-1.48400e-01, -8.66800e-02, -3.76200e-02, -3.63300e-03], - [-2.38300e-03, -5.43900e-03, -1.23900e-02, -8.46900e-03], - [ 2.14100e-02, 1.32500e-02, 3.74000e-03, -1.47800e-03]]) -# Reaction index: Chemkin #139; RMG #10430 -# PDep reaction: PDepNetwork #95 -# Flux pairs: C5H5O3(1620), O2(16); C5H5O3(1620), C5H5O(1326); - -# Reaction 139 -chebyshev_reaction('C5H5O3(1620) (+ M) <=> O2(16) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.40600e+00, 1.94700e+00, -3.11400e-02, -1.24800e-02], - [ 4.67200e-01, 5.85300e-02, 3.34600e-02, 1.23800e-02], - [-2.07300e-01, -5.60100e-03, -3.02000e-03, -7.87700e-04], - [-9.47900e-02, -2.46200e-03, -1.15700e-03, -1.78000e-04], - [-6.12300e-03, -1.87600e-03, -9.97300e-04, -3.56600e-04], - [ 2.47700e-02, -4.55000e-04, -4.16200e-04, -3.24400e-04]]) -# Reaction index: Chemkin #140; RMG #10439 -# PDep reaction: PDepNetwork #95 -# Flux pairs: C5H5O3(1620), C5H5O3(1619); - -# Reaction 140 -chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.85800e+01, 3.97200e+00, -1.95700e-02, -1.07500e-02], - [ 2.24700e+01, -9.60600e-03, -6.54100e-03, -3.52000e-03], - [-1.47600e+00, 1.48300e-03, 1.00900e-03, 5.42000e-04], - [-5.34600e-01, 7.67100e-03, 5.18800e-03, 2.75300e-03], - [-2.66200e-01, 7.07900e-03, 4.77500e-03, 2.52000e-03], - [-5.78700e-02, 2.22400e-03, 1.48700e-03, 7.69600e-04]]) -# Reaction index: Chemkin #141; RMG #10441 -# PDep reaction: PDepNetwork #95 -# Flux pairs: C5H5O3(1620), C5H5O3(1621); - -# Reaction 141 -chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.10500e+01, 3.99700e+00, -2.38500e-03, -1.33900e-03], - [ 2.31600e+01, -3.08500e-03, -2.14700e-03, -1.20600e-03], - [-1.39400e+00, -3.28000e-04, -2.26800e-04, -1.25700e-04], - [-2.23100e-01, 5.38100e-04, 3.72800e-04, 2.07600e-04], - [-2.16600e-01, 3.28600e-04, 2.27900e-04, 1.27100e-04], - [-1.03300e-01, -5.40400e-05, -3.79000e-05, -2.15900e-05]]) -# Reaction index: Chemkin #142; RMG #10392 -# PDep reaction: PDepNetwork #89 -# Flux pairs: C5H5O3(1621), C5H5O3(1619); - -# Reaction 142 -chebyshev_reaction('C5H5O3(1621) (+ M) <=> C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.65100e+01, 3.97700e+00, -1.58000e-02, -8.71800e-03], - [ 2.69100e+01, -6.06900e-03, -4.15800e-03, -2.26600e-03], - [-1.48100e+00, 6.30000e-04, 4.24300e-04, 2.23100e-04], - [-4.58900e-01, 5.29800e-03, 3.59900e-03, 1.92800e-03], - [-3.94800e-01, 5.25600e-03, 3.57000e-03, 1.91000e-03], - [-2.37400e-01, 1.54900e-03, 1.04700e-03, 5.54700e-04]]) -# Reaction index: Chemkin #143; RMG #7122 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 143 -reaction('O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1422)', [4.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #144; RMG #7129 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 144 -reaction('2BF_radical_3(8) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 1.173]) -# Reaction index: Chemkin #145; RMG #7185 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 145 -reaction('O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(1422)', [4.000000e+10, -0.0, 3.266]) -# Reaction index: Chemkin #146; RMG #7514 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1422); - -# Reaction 146 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.63900e+00, 4.14800e-01, 2.61600e-01, -2.29700e-02], - [ 1.23100e+01, 4.84700e-01, -3.38800e-01, 7.70100e-02], - [-1.44600e-01, 2.78100e-01, -1.26600e-01, 1.44900e-03], - [-2.54000e-01, 2.53500e-01, -4.42100e-02, -3.17100e-02], - [-1.12700e-01, 9.27600e-02, 2.03600e-02, -2.96100e-02], - [-2.56700e-02, 1.45600e-02, 2.99800e-02, -1.48900e-02]]) -# Reaction index: Chemkin #147; RMG #7547 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1422); - -# Reaction 147 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.12000e+00, 3.23600e-01, -7.99000e-02, 2.09800e-03], - [ 1.42900e+01, 5.59100e-01, -1.26500e-01, -2.12500e-03], - [-2.01900e-01, 3.56400e-01, -5.50900e-02, -1.28400e-02], - [-1.47000e-01, 1.58900e-01, 2.90000e-03, -1.56700e-02], - [-6.50200e-02, 4.19300e-02, 2.27900e-02, -9.25000e-03], - [-2.47700e-02, 2.99700e-03, 1.60100e-02, -1.29700e-03]]) -# Reaction index: Chemkin #148; RMG #7971 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1422); - -# Reaction 148 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.12400e+00, -6.27900e-01, -1.79700e-01, 6.82700e-03], - [ 1.44700e+01, 1.08800e+00, -2.22600e-01, -6.66300e-04], - [ 2.05500e-01, 6.45400e-01, -1.99500e-03, -5.34100e-02], - [-2.31100e-01, 2.98200e-01, 7.62600e-02, -1.42800e-02], - [-1.40800e-01, 4.46000e-02, 5.38300e-02, 2.84000e-03], - [-4.46700e-02, -2.54100e-02, 5.93800e-03, 2.96100e-03]]) -# Reaction index: Chemkin #149; RMG #8112 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1422); - -# Reaction 149 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.13600e+01, 2.78600e-02, -5.94700e-02, -3.00300e-02], - [ 1.57200e+01, 9.08100e-01, -1.45600e-01, 3.07400e-02], - [ 4.73600e-01, 3.92800e-01, -8.78500e-02, 8.44700e-04], - [-6.07200e-02, 2.10900e-01, 1.07600e-02, -3.18400e-02], - [-1.36600e-01, 8.62800e-02, 5.57900e-02, -2.29600e-02], - [-8.20200e-02, 4.89900e-03, 3.38100e-02, -6.10700e-04]]) -# Reaction index: Chemkin #150; RMG #8536 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1422); - -# Reaction 150 -chebyshev_reaction('C8H11O(10) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42900e+00, 3.04100e-01, 4.45500e-02, -5.01200e-02], - [ 8.07500e+00, 5.87700e-01, -2.24100e-01, 9.28400e-02], - [ 2.04500e-01, 4.25700e-01, -9.41600e-02, -1.74300e-02], - [-1.08900e-01, 2.05200e-01, 1.66300e-03, -3.52000e-02], - [-6.11100e-02, 4.41700e-02, 3.91300e-02, -2.80800e-02], - [-3.88300e-02, 1.28000e-04, 2.81900e-02, -5.87000e-03]]) -# Reaction index: Chemkin #151; RMG #8677 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1422); - -# Reaction 151 -chebyshev_reaction('C8H11O(12) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.04500e+00, -2.27900e-01, -1.86800e-01, -5.80400e-02], - [ 8.48900e+00, 1.15500e+00, -1.03800e-01, 3.28300e-02], - [ 4.77100e-01, 3.15800e-01, -3.22200e-02, 7.72400e-03], - [-9.11400e-02, 1.80100e-01, 2.01200e-02, -1.57500e-02], - [-1.66600e-01, 6.30000e-02, 4.41400e-02, -1.59800e-02], - [-9.02600e-02, 7.79900e-03, 1.70400e-02, -4.05700e-03]]) -# Reaction index: Chemkin #152; RMG #8815 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1422); - -# Reaction 152 -chebyshev_reaction('C8H11O(14) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.91800e+00, -8.62100e-01, -8.04200e-02, 1.19500e-02], - [ 8.21900e+00, 1.40600e+00, -2.97400e-01, -2.92800e-02], - [-4.19400e-02, 7.32000e-01, 3.09200e-02, -4.43100e-02], - [-3.65300e-01, 2.12700e-01, 8.34800e-02, -2.57200e-03], - [-1.97400e-01, 7.12200e-03, 2.58400e-02, 1.13100e-02], - [-4.49800e-02, -1.59900e-02, -5.07900e-03, 4.19100e-03]]) -# Reaction index: Chemkin #153; RMG #8972 -# PDep reaction: PDepNetwork #43 -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); - -# Reaction 153 -chebyshev_reaction('O2(16) + 2BF_radical_2(6) (+ M) <=> hydroperoxyl(17) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.46100e+00, -1.37200e+00, -9.19200e-02, -4.50500e-03], - [ 2.51200e+00, 9.51200e-01, -9.51600e-02, -1.96700e-02], - [-1.93400e-03, 3.74800e-01, 3.84900e-02, -2.15800e-02], - [-1.91000e-01, 1.28900e-02, 7.03400e-02, -1.88500e-03], - [-1.35100e-02, -5.38600e-02, 2.93600e-02, 1.19500e-02], - [ 4.31700e-02, -9.78100e-03, -1.91900e-03, 8.53900e-03]]) -# Reaction index: Chemkin #154; RMG #8981 -# PDep reaction: PDepNetwork #44 -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); - -# Reaction 154 -chebyshev_reaction('O2(16) + 2BF_radical_3(8) (+ M) <=> hydroperoxyl(17) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.89500e+00, -2.98900e-01, -1.44700e-01, -3.66300e-02], - [ 4.10600e+00, 3.53600e-01, 1.54100e-01, 2.43000e-02], - [ 1.26100e-01, -6.21200e-02, -1.12800e-02, 1.18400e-02], - [ 3.74200e-02, -1.43800e-02, -1.04500e-02, -3.96700e-03], - [ 2.50600e-02, 1.69100e-02, 7.34700e-03, 8.32400e-04], - [ 6.60400e-03, 3.32500e-03, 3.10100e-03, 1.90600e-03]]) -# Reaction index: Chemkin #155; RMG #27132 -# PDep reaction: PDepNetwork #288 -# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1422), 2BF_peroxyl_2(7); - -# Reaction 155 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1422) (+ M) <=> 2BF_peroxyl_2(7) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.09500e+00, 4.29000e-01, -6.59200e-02, -4.43400e-03], - [ 4.59100e+00, 7.36900e-01, -9.77000e-02, -1.19200e-02], - [-2.79900e-01, 4.58700e-01, -2.64400e-02, -1.53300e-02], - [-2.07600e-01, 1.91200e-01, 2.57900e-02, -1.15700e-02], - [-9.43400e-02, 3.81800e-02, 3.59200e-02, -2.80300e-03], - [-3.70200e-02, -8.98200e-03, 2.15700e-02, 3.32700e-03]]) -# Reaction index: Chemkin #156; RMG #27142 -# PDep reaction: PDepNetwork #289 -# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(1422), 2BF_peroxyl_3(9); - -# Reaction 156 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1422) (+ M) <=> 2BF_peroxyl_3(9) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.10000e+00, 1.62700e+00, -1.71200e-01, -3.67200e-02], - [ 3.89600e+00, 4.01300e-01, 1.61700e-01, 1.58000e-02], - [-1.66300e-02, -2.83700e-02, 8.86300e-03, 1.81100e-02], - [-1.53000e-02, -1.63400e-02, -8.06000e-03, -3.77200e-04], - [-6.34000e-02, 1.33200e-02, 4.71600e-03, -1.22600e-04], - [-4.44100e-02, 2.48700e-03, 2.35100e-03, 1.33500e-03]]) -# Reaction index: Chemkin #157; RMG #10576 -# PDep reaction: PDepNetwork #97 -# Flux pairs: C8H12O(1331), H_rad(19); C8H12O(1331), C8H11O(14); - -# Reaction 157 -chebyshev_reaction('C8H12O(1331) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.32200e+00, 2.24600e-02, -1.12500e-02, 3.95400e-03], - [ 4.93800e+00, 4.24400e-02, -2.09300e-02, 7.12600e-03], - [-2.41400e-02, 3.64000e-02, -1.71900e-02, 5.31600e-03], - [-3.10400e-02, 2.94200e-02, -1.30400e-02, 3.42600e-03], - [-2.52000e-02, 2.30200e-02, -9.48900e-03, 1.96800e-03], - [-1.79600e-02, 1.74700e-02, -6.64800e-03, 9.61400e-04]]) -# Reaction index: Chemkin #158; RMG #10730 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1331); - -# Reaction 158 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.61100e+00, 2.67700e+00, -3.47900e-01, -3.14300e-02], - [ 4.23600e+00, 1.50100e+00, 2.86400e-01, -1.84500e-02], - [ 4.80900e-02, -1.08100e-01, 6.69000e-02, 2.37300e-02], - [-1.80200e-01, -1.36600e-01, -2.47000e-02, 1.35400e-02], - [-7.29500e-03, -1.07800e-02, -2.15700e-02, -1.77300e-03], - [ 3.04900e-02, 2.06000e-02, -1.58700e-03, -6.17300e-03]]) -# Reaction index: Chemkin #159; RMG #10731 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C2H5(127); C8H12O(1732), C6H7O(1325); - -# Reaction 159 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.27300e+00, 4.99000e-01, -2.92600e-01, 3.14900e-03], - [ 1.36100e+00, 1.63000e+00, 1.89800e-01, -5.17700e-02], - [-3.12300e-01, -2.61600e-02, 9.87900e-02, 1.74800e-02], - [-2.86100e-01, -1.65400e-01, -1.40200e-02, 1.33100e-02], - [-6.92300e-02, -1.80800e-02, -1.80800e-02, 3.71800e-03], - [-3.49100e-04, 2.77800e-02, -1.77900e-03, -2.15300e-03]]) -# Reaction index: Chemkin #160; RMG #10733 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_2(6); - -# Reaction 160 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.45100e+00, 7.09500e-01, -2.85900e-01, -4.09500e-03], - [ 3.41200e+00, 1.47900e+00, 2.20800e-01, -4.14100e-02], - [ 1.11800e-01, -1.02100e-01, 7.70800e-02, 2.13900e-02], - [-1.38200e-01, -1.51300e-01, -2.84600e-02, 1.24100e-02], - [-2.37100e-02, -7.42100e-03, -1.96800e-02, -5.27700e-05], - [ 7.52700e-03, 2.54600e-02, 2.85700e-04, -4.75400e-03]]) -# Reaction index: Chemkin #161; RMG #10734 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_1(4); - -# Reaction 161 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.44600e+00, 6.80000e-01, -2.86300e-01, -3.07400e-03], - [ 3.11000e+00, 1.50600e+00, 2.17200e-01, -4.27600e-02], - [ 5.04300e-02, -9.62300e-02, 8.01900e-02, 2.10400e-02], - [-1.58000e-01, -1.54500e-01, -2.70500e-02, 1.25700e-02], - [-2.83400e-02, -8.66500e-03, -1.98400e-02, 4.96400e-04], - [ 6.92000e-03, 2.57600e-02, -1.48300e-04, -4.55300e-03]]) -# Reaction index: Chemkin #162; RMG #10735 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_3(8); - -# Reaction 162 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.58000e-01, 4.55300e-01, -2.90600e-01, 5.58400e-03], - [ 1.47100e+00, 1.66700e+00, 1.84100e-01, -5.35100e-02], - [-2.09500e-01, -5.30200e-03, 1.03000e-01, 1.66800e-02], - [-2.34600e-01, -1.72600e-01, -1.17100e-02, 1.34100e-02], - [-4.53100e-02, -2.36000e-02, -1.87000e-02, 4.04100e-03], - [ 1.09800e-02, 2.75400e-02, -2.79100e-03, -1.74300e-03]]) -# Reaction index: Chemkin #163; RMG #10736 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_0(2); - -# Reaction 163 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.83000e+00, 7.51600e-01, -2.84600e-01, -5.46300e-03], - [ 3.62900e+00, 1.44000e+00, 2.25300e-01, -3.95000e-02], - [ 1.34300e-01, -1.10300e-01, 7.26000e-02, 2.19000e-02], - [-1.28200e-01, -1.47400e-01, -3.05300e-02, 1.21200e-02], - [-2.25200e-02, -5.61000e-03, -1.94700e-02, -9.20100e-04], - [ 6.52600e-03, 2.51100e-02, 9.43800e-04, -5.00400e-03]]) -# Reaction index: Chemkin #164; RMG #10737 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(10); - -# Reaction 164 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.22000e+01, 1.31500e+00, -2.27600e-01, -1.68200e-02], - [ 7.70100e+00, 7.77000e-01, 1.98200e-01, -2.49900e-02], - [-3.28300e-02, -4.23500e-02, 4.73800e-02, 3.23400e-02], - [ 2.07200e-02, -1.24900e-01, -4.90400e-02, 9.93800e-04], - [-1.69800e-02, 9.99100e-03, -1.12100e-02, -9.37800e-03], - [-1.30800e-02, 2.44400e-02, 1.00900e-02, -1.44900e-03]]) -# Reaction index: Chemkin #165; RMG #10738 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(12); - -# Reaction 165 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.59500e+00, 1.70400e+00, -1.45700e-01, -4.51900e-02], - [ 7.08900e+00, 2.78000e-01, 1.20000e-01, 2.44900e-02], - [ 2.63800e-01, -6.57900e-03, 4.52700e-04, 3.18100e-03], - [-4.36600e-03, -2.43500e-02, -5.20000e-03, 8.90900e-04], - [-2.44000e-02, -9.47500e-04, -4.52500e-04, 1.55800e-03], - [-1.64600e-02, 5.68500e-03, -1.17900e-04, -1.28200e-03]]) -# Reaction index: Chemkin #166; RMG #10739 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(14); - -# Reaction 166 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.05100e+01, 1.25900e+00, -2.61900e-01, -3.37900e-02], - [ 7.83800e+00, 8.20200e-01, 2.22500e-01, -1.34600e-02], - [ 1.68000e-02, -3.52300e-02, 5.28900e-02, 3.48600e-02], - [ 3.15300e-02, -1.22400e-01, -4.69800e-02, 2.34600e-03], - [-1.55600e-02, 7.85600e-03, -1.26600e-02, -9.99500e-03], - [-1.30000e-02, 2.14900e-02, 8.16900e-03, -2.39000e-03]]) -# Reaction index: Chemkin #167; RMG #9911 -# PDep reaction: PDepNetwork #90 -# Flux pairs: C6H7O(1325), C6H7O(1786); - -# Reaction 167 -chebyshev_reaction('C6H7O(1325) (+ M) <=> C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.60400e+00, 3.78400e-01, -8.79300e-02, 3.05300e-03], - [ 6.96600e+00, 6.57400e-01, -1.36900e-01, -2.87100e-03], - [-2.47600e-01, 4.43700e-01, -6.35900e-02, -1.41700e-02], - [-2.00300e-01, 2.41200e-01, -1.03900e-02, -1.43500e-02], - [-1.14300e-01, 1.05500e-01, 1.07800e-02, -7.45900e-03], - [-5.32000e-02, 3.35500e-02, 1.27100e-02, -1.30300e-03]]) -# Reaction index: Chemkin #168; RMG #10070 -# PDep reaction: PDepNetwork #92 -# Flux pairs: C6H7O(1785), C6H7O(1786); - -# Reaction 168 -chebyshev_reaction('C6H7O(1785) (+ M) <=> C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.54100e+00, 3.62800e-01, -8.65200e-02, 3.69100e-03], - [ 7.96700e+00, 6.34100e-01, -1.36600e-01, -9.94400e-04], - [-1.36600e-01, 4.34800e-01, -6.69900e-02, -1.21900e-02], - [-1.48400e-01, 2.41800e-01, -1.42400e-02, -1.34200e-02], - [-1.44600e-01, 1.09100e-01, 8.68000e-03, -7.61200e-03], - [-9.85900e-02, 3.66500e-02, 1.22200e-02, -1.82300e-03]]) -# Reaction index: Chemkin #169; RMG #11382 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), 2BF(1); - -# Reaction 169 -chebyshev_reaction('C8H12O(1825) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.40700e+00, 9.53100e-01, -4.07400e-01, -1.29200e-02], - [ 1.26900e+01, 2.19600e+00, -1.50100e-01, -3.60900e-02], - [-1.25300e+00, 1.51100e-01, 2.92600e-01, -2.86400e-02], - [-6.92900e-01, 7.25700e-03, -1.05600e-02, 1.58500e-02], - [-1.63800e-01, -9.13700e-05, -7.15600e-03, 4.95600e-03], - [-2.51700e-02, 6.44000e-02, 2.30000e-02, -1.04900e-02]]) -# Reaction index: Chemkin #170; RMG #10128 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), C8H12O(1825); C5H5O(1326), C8H12O(1825); - -# Reaction 170 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1825) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.81500e+00, -3.29500e-01, -4.90400e-01, -2.76900e-02], - [ 8.48200e+00, 2.09300e+00, 2.44900e-01, -5.26400e-02], - [-6.38700e-01, 1.49700e-01, 1.00200e-01, 1.98700e-02], - [-4.79100e-01, -1.31500e-01, 1.71300e-02, 2.90000e-03], - [-2.32400e-01, -1.69800e-02, 1.40000e-02, 7.22100e-03], - [-9.13900e-02, 3.18200e-02, 6.00800e-03, 8.35700e-03]]) -# Reaction index: Chemkin #171; RMG #11381 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), C8H12O(1334); - -# Reaction 171 -chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1334) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.88400e+00, 1.83700e+00, -4.00600e-01, 1.55400e-02], - [ 1.32900e+01, 1.42500e+00, 2.21800e-02, -8.44900e-02], - [-8.72400e-01, 3.31400e-01, 1.24900e-01, -1.06800e-02], - [-3.38600e-01, 2.05900e-02, 6.76800e-02, 1.30600e-02], - [-1.98600e-01, 2.09900e-02, 1.81300e-02, 8.58900e-03], - [-1.34900e-01, 3.54500e-02, 3.36900e-03, 2.13400e-03]]) -# Reaction index: Chemkin #172; RMG #10158 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1825); - -# Reaction 172 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1825) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.82900e+00, 2.23300e+00, -3.41200e-01, -2.91400e-02], - [ 6.05700e+00, 1.41200e+00, 9.07700e-02, -3.62500e-02], - [-5.70100e-01, 2.73100e-01, 9.67900e-02, 1.58700e-04], - [-4.07100e-01, -5.61300e-02, 5.63900e-02, 9.51900e-03], - [-2.26200e-01, -3.80100e-02, 1.48700e-02, 1.41200e-02], - [-9.24800e-02, 1.10000e-02, -5.19800e-03, 6.56600e-03]]) -# Reaction index: Chemkin #173; RMG #10571 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1825); - -# Reaction 173 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1825) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.28000e+00, 3.45000e+00, -2.36300e-01, -3.98100e-02], - [-1.09000e+00, 4.50400e-01, 1.42800e-01, -1.64400e-02], - [-2.60600e-01, 1.10300e-02, 3.53400e-02, 2.45600e-02], - [-1.17000e-01, -4.19800e-03, 3.04000e-03, 7.18400e-03], - [-1.13600e-01, 2.77200e-02, 9.65200e-03, 1.60500e-04], - [-8.19500e-02, 1.52200e-02, 8.39900e-03, 2.21100e-03]]) -# Reaction index: Chemkin #174; RMG #11099 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 174 -reaction('2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [4.210600e+14, -0.55, 0.0]) -# Reaction index: Chemkin #175; RMG #11100 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 175 -reaction('2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #176; RMG #11105 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 176 -reaction('2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #177; RMG #11106 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 177 -reaction('2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #178; RMG #11115 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 178 -reaction('2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #179; RMG #11116 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 179 -reaction('2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1)', [3.941700e+12, -0.039, 0.0]) -# Reaction index: Chemkin #180; RMG #11121 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 180 -reaction('2BF_radical_3(8) + C8H11O(10) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #181; RMG #11122 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 181 -reaction('2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #182; RMG #11127 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 182 -reaction('2BF_radical_3(8) + C8H11O(12) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #183; RMG #11128 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 183 -reaction('2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #184; RMG #11133 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 184 -reaction('2BF_radical_3(8) + C8H11O(14) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #185; RMG #11134 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 185 -reaction('2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1422) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #186; RMG #661 -# Library reaction: CurranPentane -# Flux pairs: NC3H7(175), C3H6(177); O2(16), hydroperoxyl(17); - -# Reaction 186 -reaction('O2(16) + NC3H7(175) <=> hydroperoxyl(17) + C3H6(177)', [3.000000e-19, 0.0, 3.0]) -# Reaction index: Chemkin #187; RMG #742 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), hydroperoxyl(17); NC3H7O2(178), C3H6(177); - -# Reaction 187 -reaction('NC3H7O2(178) <=> hydroperoxyl(17) + C3H6(177)', [6.240000e+08, 1.25, 29.6]) -# Reaction index: Chemkin #188; RMG #758 -# Library reaction: CurranPentane -# Flux pairs: C3H6(177), IC3H7(176); hydroperoxyl(17), O2(16); - -# Reaction 188 -pdep_arrhenius('hydroperoxyl(17) + C3H6(177) <=> O2(16) + IC3H7(176)', - [(0.013, 'atm'), 1.020000e+07, 1.16, 10.273], - [(0.9869, 'atm'), 1.310000e+20, -2.58, 19.078], - [(9.87, 'atm'), 4.140000e+28, -4.92, 26.212], - [(98.69, 'atm'), 8.870000e+22, -3.09, 26.586]) -# Reaction index: Chemkin #189; RMG #761 -# Library reaction: CurranPentane - -# Reaction 189 -pdep_arrhenius('H_rad(19) + C3H6(177) <=> NC3H7(175)', - [(0.0013, 'atm'), 7.990000e+81, -23.161, 22.239], - [(0.04, 'atm'), 4.240000e+68, -18.427, 19.665], - [(1.0, 'atm'), 1.040000e+49, -11.5, 15.359], - [(10.0, 'atm'), 6.200000e+41, -8.892, 14.637], - options='duplicate') -# Reaction index: Chemkin #190; RMG #761 -# Library reaction: CurranPentane - -# Reaction 190 -pdep_arrhenius('H_rad(19) + C3H6(177) <=> NC3H7(175)', - [(0.0013, 'atm'), 1.850000e+26, -5.83, 3.866], - [(0.04, 'atm'), 2.820000e+30, -6.49, 5.471], - [(1.0, 'atm'), 3.780000e+28, -5.57, 5.625], - [(10.0, 'atm'), 1.460000e+25, -4.28, 5.248], - [(100.0, 'atm'), 7.240000e+26, -4.21, 6.825], - [(100.0, 'atm'), 4.220000e+27, -4.39, 9.346], - options='duplicate') -# Reaction index: Chemkin #191; RMG #763 -# Library reaction: CurranPentane - -# Reaction 191 -pdep_arrhenius('H_rad(19) + C3H6(177) <=> IC3H7(176)', - [(0.0013, 'atm'), 1.350000e+44, -10.68, 8.196], - [(0.04, 'atm'), 2.110000e+57, -14.23, 15.147], - [(1.0, 'atm'), 3.260000e+61, -14.94, 20.161], - [(10.0, 'atm'), 5.300000e+56, -13.12, 20.667], - [(100.0, 'atm'), 1.110000e+50, -10.8, 20.202], - options='duplicate') -# Reaction index: Chemkin #192; RMG #763 -# Library reaction: CurranPentane - -# Reaction 192 -pdep_arrhenius('H_rad(19) + C3H6(177) <=> IC3H7(176)', - [(0.0013, 'atm'), 2.170000e+130, -32.58, 136.14], - [(0.04, 'atm'), 2.250000e+29, -5.84, 4.242], - [(1.0, 'atm'), 1.060000e+30, -5.63, 5.613], - [(10.0, 'atm'), 6.110000e+26, -4.44, 5.182], - [(100.0, 'atm'), 2.730000e+23, -3.26, 4.597], - options='duplicate') -# Reaction index: Chemkin #193; RMG #7207 -# Template reaction: Disproportionation -# Flux pairs: NC3H7(175), C3H6(177); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 193 -reaction('NC3H7(175) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.1]) -# Reaction index: Chemkin #194; RMG #7483 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), C3H6(177); 2BF_radical_1(4), C5H5O(1326); - -# Reaction 194 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.12800e+00, 6.40900e-01, -1.49500e-01, 1.31500e-02], - [ 5.79400e+00, 8.10000e-01, -8.94600e-02, -3.30300e-02], - [-3.02400e-01, 2.89800e-01, 5.87700e-02, -3.41700e-02], - [-1.80100e-01, 8.94200e-02, 5.23000e-02, -3.86300e-03], - [-1.03000e-01, 3.77800e-02, 2.12800e-02, 6.48800e-03], - [-4.54300e-02, 5.35800e-03, 1.06800e-02, 4.79400e-03]]) -# Reaction index: Chemkin #195; RMG #7619 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C3H6(177); C8H11O(10), C5H5O(1326); - -# Reaction 195 -chebyshev_reaction('C8H11O(10) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.95200e-01, 2.56300e-01, -6.02200e-01, -4.19500e-02], - [ 6.78700e+00, 1.21200e+00, 3.47600e-01, -1.84800e-02], - [ 6.77700e-02, 2.50700e-01, 9.68000e-02, 6.61400e-03], - [-9.17300e-02, 9.27800e-02, 1.24600e-02, -1.41000e-02], - [-5.17700e-02, 1.34100e-02, 1.47400e-02, 2.43400e-03], - [-4.05900e-02, -1.46100e-02, 1.43700e-02, 1.30700e-02]]) -# Reaction index: Chemkin #196; RMG #7947 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C3H6(177); 2BF_radical_0(2), C5H5O(1326); - -# Reaction 196 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.28700e+00, 1.39400e-01, -4.35300e-01, 1.07100e-02], - [ 1.13700e+01, 1.04200e+00, 1.40600e-01, -6.33900e-02], - [-2.44000e-01, 3.10000e-01, 5.24300e-02, 3.76200e-04], - [-1.91200e-01, 1.69500e-01, 2.50300e-02, -9.81000e-03], - [-8.39100e-02, 6.57100e-02, 3.47500e-02, -3.35200e-03], - [-3.50400e-02, -6.56000e-03, 2.16000e-02, 5.24100e-03]]) -# Reaction index: Chemkin #197; RMG #8251 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), C3H6(177); 2BF_radical_2(6), C5H5O(1326); - -# Reaction 197 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.89000e+00, 2.26300e-01, -1.07600e-01, -1.99100e-02], - [ 1.21800e+01, 7.73600e-01, -2.18100e-02, 1.64500e-02], - [-2.02800e-01, 2.62400e-01, -6.13500e-02, 2.55500e-02], - [-1.98900e-01, 1.69300e-01, -2.85700e-02, -4.70100e-03], - [-1.01000e-01, 1.13300e-01, 9.46600e-03, -2.04900e-02], - [-3.93700e-02, 3.43000e-02, 1.74800e-02, -1.47700e-02]]) -# Reaction index: Chemkin #198; RMG #15446 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C3H6(177), 2BF_radical_3(8); C5H5O(1326), 2BF_radical_3(8); - -# Reaction 198 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.84800e+00, -1.24600e+00, -1.86700e-01, -1.46700e-02], - [ 1.17200e+01, 1.47000e+00, -1.49700e-01, 8.27400e-03], - [ 2.43100e-01, 5.43300e-01, -9.28800e-02, -6.51900e-03], - [ 2.10400e-02, 2.09500e-01, 4.46000e-03, -2.50400e-02], - [-3.10800e-02, 8.55000e-02, 3.78100e-02, -1.56100e-02], - [-5.95600e-02, 3.00800e-02, 2.00800e-02, -4.13400e-03]]) -# Reaction index: Chemkin #199; RMG #8654 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C3H6(177); C8H11O(12), C5H5O(1326); - -# Reaction 199 -chebyshev_reaction('C8H11O(12) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.45200e-01, -2.34600e-01, -5.60200e-01, -2.67000e-02], - [ 5.88800e+00, 1.92600e+00, 2.78900e-01, -5.69600e-02], - [ 3.45800e-01, 9.59400e-02, 1.53200e-01, 4.36100e-02], - [ 1.86300e-01, 3.67200e-02, 3.11100e-02, 3.99200e-03], - [-3.03000e-02, 6.59900e-02, 1.38400e-02, -8.58500e-03], - [-1.07500e-01, 1.12600e-03, 1.76600e-03, -3.31400e-04]]) -# Reaction index: Chemkin #200; RMG #8792 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), C5H5O(1326); - -# Reaction 200 -chebyshev_reaction('C8H11O(14) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.48300e+00, -2.19400e-01, -2.92000e-01, -1.59800e-02], - [ 4.84400e+00, 1.21800e+00, 6.42400e-02, -3.13900e-02], - [-4.06600e-01, 4.17500e-01, 2.96100e-02, 1.32300e-02], - [-2.87000e-01, 2.21500e-01, 1.58600e-02, -6.87800e-03], - [-1.52500e-01, 1.09700e-01, 2.37600e-02, -4.87800e-03], - [-7.27600e-02, 1.81100e-02, 1.66400e-02, 2.42700e-03]]) -# Reaction index: Chemkin #201; RMG #11384 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), C8H12O(1331); - -# Reaction 201 -chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.88000e+01, 2.05300e+00, -5.59100e-01, -5.27900e-02], - [ 1.86300e+01, 2.01900e+00, 4.11000e-01, -4.03200e-02], - [-3.15100e-01, -7.93300e-02, 1.01400e-01, 4.29300e-02], - [-3.41500e-01, -1.35300e-01, -1.29700e-02, 1.86300e-02], - [-1.51000e-01, 1.48200e-02, -8.26300e-03, 2.21000e-03], - [-6.42000e-02, 3.40900e-02, 4.28200e-03, -2.20700e-03]]) -# Reaction index: Chemkin #202; RMG #11385 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), C2H5(127); C8H12O(1825), C6H7O(1325); - -# Reaction 202 -chebyshev_reaction('C8H12O(1825) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.27000e+01, -2.42400e-01, -5.02400e-01, -5.24400e-03], - [ 1.58300e+01, 2.16900e+00, 2.68800e-01, -9.29500e-02], - [-6.36700e-01, 4.06500e-02, 1.48600e-01, 3.65400e-02], - [-4.39200e-01, -1.62500e-01, -2.81600e-03, 1.66400e-02], - [-2.02100e-01, 1.30700e-02, -1.31500e-03, 5.53500e-03], - [-9.27500e-02, 4.58700e-02, 7.15200e-03, 2.15800e-03]]) -# Reaction index: Chemkin #203; RMG #11387 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_2(6); - -# Reaction 203 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.76000e+01, 5.48200e-02, -4.92100e-01, -2.16500e-02], - [ 1.77900e+01, 2.02700e+00, 3.34500e-01, -6.81400e-02], - [-2.49200e-01, -7.29900e-02, 1.17800e-01, 4.19400e-02], - [-3.01700e-01, -1.51500e-01, -1.76400e-02, 1.71100e-02], - [-1.65900e-01, 1.84400e-02, -6.08900e-03, 3.71300e-03], - [-8.68400e-02, 3.96400e-02, 6.51900e-03, -5.89800e-04]]) -# Reaction index: Chemkin #204; RMG #11388 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_1(4); - -# Reaction 204 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.75700e+01, 1.26400e-02, -4.92600e-01, -1.93300e-02], - [ 1.74900e+01, 2.05900e+00, 3.27000e-01, -7.14200e-02], - [-3.10300e-01, -6.26000e-02, 1.22500e-01, 4.15300e-02], - [-3.21700e-01, -1.54700e-01, -1.58600e-02, 1.72500e-02], - [-1.70300e-01, 1.75800e-02, -5.90700e-03, 4.13500e-03], - [-8.76800e-02, 4.03400e-02, 6.32000e-03, -2.95300e-04]]) -# Reaction index: Chemkin #205; RMG #11389 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_3(8); - -# Reaction 205 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.45100e+01, -2.98500e-01, -4.96500e-01, 1.06300e-04], - [ 1.59200e+01, 2.20500e+00, 2.55000e-01, -9.68600e-02], - [-5.51700e-01, 7.85300e-02, 1.58900e-01, 3.55600e-02], - [-4.02900e-01, -1.67900e-01, -1.29600e-03, 1.70900e-02], - [-1.82800e-01, 7.63400e-03, -7.99900e-04, 5.36300e-03], - [-8.36600e-02, 4.51600e-02, 6.43200e-03, 2.84600e-03]]) -# Reaction index: Chemkin #206; RMG #11390 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_0(2); - -# Reaction 206 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.80000e+01, 1.15700e-01, -4.90200e-01, -2.47100e-02], - [ 1.79900e+01, 1.98100e+00, 3.44300e-01, -6.35000e-02], - [-2.28000e-01, -8.68200e-02, 1.11200e-01, 4.25800e-02], - [-2.91600e-01, -1.47900e-01, -2.03600e-02, 1.68200e-02], - [-1.65000e-01, 1.95400e-02, -6.37800e-03, 3.02000e-03], - [-8.73700e-02, 3.85800e-02, 6.78200e-03, -9.91300e-04]]) -# Reaction index: Chemkin #207; RMG #11391 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(10); - -# Reaction 207 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.67500e+01, 9.38000e-01, -4.03300e-01, -5.97000e-02], - [ 2.21100e+01, 1.11100e+00, 3.37000e-01, -6.81200e-03], - [-3.90900e-01, -3.46500e-02, 6.10800e-02, 4.40800e-02], - [-1.30000e-01, -1.26000e-01, -4.56700e-02, 4.64200e-03], - [-1.58700e-01, 3.03200e-02, -6.27400e-04, -5.19200e-03], - [-1.00700e-01, 3.04900e-02, 1.31300e-02, 4.99600e-04]]) -# Reaction index: Chemkin #208; RMG #11392 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(12); - -# Reaction 208 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.81700e+01, 1.53900e+00, -2.34200e-01, -7.10700e-02], - [ 2.02700e+01, 3.52300e-01, 1.61600e-01, 2.44800e-02], - [-4.69700e-01, 1.74400e-02, 2.76500e-02, 2.11000e-02], - [-1.84400e-01, -1.16700e-03, 9.87600e-04, 5.11300e-03], - [-1.39900e-01, 2.14900e-02, 6.29700e-03, 9.51900e-04], - [-8.94700e-02, 1.09000e-02, 4.17400e-03, 1.47100e-03]]) -# Reaction index: Chemkin #209; RMG #11393 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(14); - -# Reaction 209 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.50600e+01, 8.77200e-01, -4.39200e-01, -7.67400e-02], - [ 2.22500e+01, 1.15500e+00, 3.60900e-01, 3.86500e-03], - [-3.40700e-01, -2.67800e-02, 6.70900e-02, 4.67600e-02], - [-1.19000e-01, -1.22700e-01, -4.30900e-02, 6.16400e-03], - [-1.57400e-01, 2.82200e-02, -2.03000e-03, -5.76000e-03], - [-1.00700e-01, 2.73300e-02, 1.10900e-02, -4.51400e-04]]) -# Reaction index: Chemkin #210; RMG #11526 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C3H6(177); NC3H7(175), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 210 -reaction('NC3H7(175) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #211; RMG #11527 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 211 -reaction('IC3H7(176) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #212; RMG #11528 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 212 -reaction('NC3H7(175) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #213; RMG #11529 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 213 -reaction('IC3H7(176) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #214; RMG #11530 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 214 -reaction('IC3H7(176) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #215; RMG #11531 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 215 -reaction('NC3H7(175) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #216; RMG #11532 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 216 -reaction('IC3H7(176) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #217; RMG #11533 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 217 -reaction('NC3H7(175) + C8H11O(10) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #218; RMG #11534 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 218 -reaction('IC3H7(176) + C8H11O(10) <=> C3H6(177) + 2BF(1)', [2.451708e+27, -4.376, 1.453]) -# Reaction index: Chemkin #219; RMG #11535 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 219 -reaction('NC3H7(175) + C8H11O(12) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #220; RMG #11536 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 220 -reaction('IC3H7(176) + C8H11O(12) <=> C3H6(177) + 2BF(1)', [2.451708e+27, -4.376, 1.441]) -# Reaction index: Chemkin #221; RMG #11537 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 221 -reaction('NC3H7(175) + C8H11O(14) <=> C3H6(177) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #222; RMG #11538 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 222 -reaction('IC3H7(176) + C8H11O(14) <=> C3H6(177) + 2BF(1)', [2.451708e+27, -4.376, 1.483]) -# Reaction index: Chemkin #223; RMG #315 -# Library reaction: CurranPentane -# Flux pairs: H_rad(19), C2H5(127); C2H4(103), C2H5(127); - -# Reaction 223 -falloff_reaction('H_rad(19) + C2H4(103) (+ M) <=> C2H5(127) (+ M)', - kf=[9.569000e+08, 1.463, 1.355], - kf0=[1.419000e+39, -6.642, 5.769], - efficiencies='CO(108):1.5 H2(23):2.0 H2O(27):6.0 P1_44(41):2.0', - falloff=Troe(A=-0.569, T3=299.0, T1=-9150.0, T2=152.0)) -# Reaction index: Chemkin #224; RMG #336 -# Library reaction: CurranPentane -# Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); - -# Reaction 224 -pdep_arrhenius('O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103)', - [(0.04, 'atm'), 2.094000e+09, 0.49, -0.391], - [(1.0, 'atm'), 1.843000e+07, 1.13, -0.721], - [(10.0, 'atm'), 7.561000e+14, -1.01, 4.749]) -# Reaction index: Chemkin #225; RMG #337 -# Library reaction: CurranPentane -# Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); - -# Reaction 225 -reaction('O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103)', [6.609000e+00, 3.51, 14.16]) -# Reaction index: Chemkin #226; RMG #762 -# Library reaction: CurranPentane - -# Reaction 226 -pdep_arrhenius('H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103)', - [(0.0013, 'atm'), 1.540000e+09, 1.35, 2.542], - [(0.04, 'atm'), 7.880000e+10, 0.87, 3.6], - [(1.0, 'atm'), 2.670000e+12, 0.47, 5.431], - [(10.0, 'atm'), 9.250000e+22, -2.6, 12.898], - [(100.0, 'atm'), 1.320000e+23, -2.42, 16.5], - options='duplicate') -# Reaction index: Chemkin #227; RMG #762 -# Library reaction: CurranPentane - -# Reaction 227 -pdep_arrhenius('H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103)', - [(10.0, 'atm'), 1.240000e+05, 2.52, 3.679], - [(100.0, 'atm'), 2.510000e+03, 2.91, 3.981], - options='duplicate') -# Reaction index: Chemkin #228; RMG #764 -# Library reaction: CurranPentane - -# Reaction 228 -pdep_arrhenius('R1_44(40) + C2H4(103) <=> NC3H7(175)', - [(0.0013, 'atm'), 8.670000e+48, -12.54, 18.206], - [(0.04, 'atm'), 1.060000e+49, -12.04, 20.001], - [(1.0, 'atm'), 7.670000e+47, -11.17, 22.366], - [(10.0, 'atm'), 1.810000e+45, -10.03, 23.769], - [(100.0, 'atm'), 2.040000e+40, -8.25, 24.214], - options='duplicate') -# Reaction index: Chemkin #229; RMG #764 -# Library reaction: CurranPentane - -# Reaction 229 -pdep_arrhenius('R1_44(40) + C2H4(103) <=> NC3H7(175)', - [(0.0013, 'atm'), 1.120000e+43, -11.3, 13.08], - [(0.04, 'atm'), 7.280000e+39, -9.88, 13.164], - [(1.0, 'atm'), 2.600000e+33, -7.46, 12.416], - [(10.0, 'atm'), 3.850000e+27, -5.38, 11.455], - [(100.0, 'atm'), 1.660000e+21, -3.17, 10.241], - options='duplicate') -# Reaction index: Chemkin #230; RMG #7451 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1325); - -# Reaction 230 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.52000e-01, 5.70100e-01, -1.80100e-01, 3.14000e-02], - [ 9.77400e+00, 5.54500e-01, -6.58100e-02, -3.45400e-02], - [-2.54000e-01, 3.27300e-01, 1.83900e-04, -3.14100e-02], - [-2.03200e-01, 1.72400e-01, 2.14300e-02, -1.76400e-02], - [-9.97900e-02, 5.46800e-02, 2.90000e-02, -5.72000e-03], - [-3.73300e-02, 5.52600e-04, 2.16800e-02, 1.90400e-03]]) -# Reaction index: Chemkin #231; RMG #8086 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), C2H4(103); 2BF_radical_1(4), C6H7O(1325); - -# Reaction 231 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.56500e+00, 3.55000e-01, -5.30900e-01, -1.15000e-02], - [ 1.43700e+01, 9.96700e-01, 1.86100e-01, -8.82900e-02], - [ 4.62200e-01, 2.43800e-01, 1.09800e-01, 9.36200e-03], - [-4.22100e-02, 1.44800e-01, 4.67100e-02, 3.78900e-03], - [-1.40000e-01, 5.43500e-02, 3.36300e-02, 7.33100e-03], - [-8.93800e-02, -1.18600e-02, 1.46400e-02, 1.11600e-02]]) -# Reaction index: Chemkin #232; RMG #8226 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), C2H4(103); 2BF_radical_2(6), C6H7O(1325); - -# Reaction 232 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.87900e+00, -3.32600e-01, -2.55600e-01, 1.31700e-02], - [ 1.36700e+01, 9.74000e-01, -4.57000e-02, -9.02000e-03], - [ 3.65800e-01, 4.79300e-01, -4.57800e-02, -3.29200e-02], - [-1.54000e-01, 2.57200e-01, 1.74400e-02, -1.74900e-02], - [-1.50500e-01, 8.55700e-02, 3.44400e-02, -1.14800e-02], - [-7.04500e-02, 9.23000e-04, 2.73300e-02, -4.27400e-03]]) -# Reaction index: Chemkin #233; RMG #8389 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), C2H4(103); 2BF_radical_3(8), C6H7O(1325); - -# Reaction 233 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.58000e+01, -1.70200e+00, -3.49400e-01, 1.25000e-02], - [ 1.98000e+01, 1.69900e+00, -1.83500e-01, -2.72700e-02], - [ 5.18000e-01, 7.52100e-01, -2.85000e-02, -5.48300e-02], - [-2.57500e-03, 2.49100e-01, 6.64700e-02, -2.30400e-02], - [-8.43400e-02, 3.49100e-02, 4.83100e-02, -1.74700e-03], - [-9.32800e-02, -2.50600e-03, 1.67200e-02, 2.84800e-03]]) -# Reaction index: Chemkin #234; RMG #8487 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C2H4(103); C8H11O(10), C6H7O(1325); - -# Reaction 234 -chebyshev_reaction('C8H11O(10) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.26200e+00, 5.40700e-01, -4.65000e-01, -2.28800e-02], - [ 5.32200e+00, 7.34200e-01, 1.50300e-01, -3.50500e-02], - [ 4.75400e-02, 3.01400e-01, 7.71700e-02, -1.43900e-02], - [-1.21500e-01, 1.30500e-01, 3.68600e-02, -6.66000e-03], - [-7.98100e-02, 1.34100e-02, 1.87100e-02, 3.29500e-03], - [-5.30000e-02, -1.30100e-02, 1.05400e-02, 6.52200e-03]]) -# Reaction index: Chemkin #235; RMG #8627 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C2H4(103); C8H11O(12), C6H7O(1325); - -# Reaction 235 -chebyshev_reaction('C8H11O(12) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.24200e+00, -9.60200e-02, -6.24800e-01, -4.20200e-02], - [ 6.10000e+00, 1.33700e+00, 2.08400e-01, -6.18900e-02], - [ 2.60700e-01, 2.25200e-01, 1.17400e-01, -3.82300e-04], - [-7.33900e-02, 1.07100e-01, 3.11100e-02, 1.65100e-05], - [-1.76900e-01, 4.73000e-02, 2.30200e-02, 2.40000e-03], - [-1.19000e-01, 1.80400e-04, 1.83300e-02, 7.71400e-03]]) -# Reaction index: Chemkin #236; RMG #8765 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C2H4(103); C8H11O(14), C6H7O(1325); - -# Reaction 236 -chebyshev_reaction('C8H11O(14) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.00000e+00, -3.15200e-01, -4.43600e-01, -1.67900e-02], - [ 9.64100e+00, 1.27400e+00, -3.01800e-03, -4.17600e-02], - [ 5.39400e-02, 5.40600e-01, 1.47200e-01, -4.07800e-02], - [-2.06600e-01, 2.15600e-01, 7.03100e-02, 1.95900e-03], - [-1.68200e-01, 1.52700e-02, 3.06900e-02, 1.13000e-02], - [-8.91500e-02, -3.51500e-02, 8.86300e-03, 9.00100e-03]]) -# Reaction index: Chemkin #237; RMG #11666 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C2H4(103); C2H5(127), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 237 -reaction('C2H5(127) + 2BF_radical_2(6) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) -# Reaction index: Chemkin #238; RMG #11667 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 238 -reaction('C2H5(127) + 2BF_radical_1(4) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) -# Reaction index: Chemkin #239; RMG #11668 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 239 -reaction('C2H5(127) + 2BF_radical_3(8) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.216]) -# Reaction index: Chemkin #240; RMG #11669 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 240 -reaction('C2H5(127) + 2BF_radical_0(2) <=> C2H4(103) + 2BF(1)', [6.870000e+13, -0.35, 0.0]) -# Reaction index: Chemkin #241; RMG #11670 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 241 -reaction('C2H5(127) + C8H11O(10) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) -# Reaction index: Chemkin #242; RMG #11671 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 242 -reaction('C2H5(127) + C8H11O(12) <=> C2H4(103) + 2BF(1)', [2.330481e+15, -0.9, 0.0]) -# Reaction index: Chemkin #243; RMG #11672 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 243 -reaction('C2H5(127) + C8H11O(14) <=> C2H4(103) + 2BF(1)', [1.003380e+09, 1.277, 0.0]) -# Reaction index: Chemkin #244; RMG #12139 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), 2BF(1); - -# Reaction 244 -chebyshev_reaction('C8H12O(1354) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.08500e+00, 1.94700e+00, -2.22900e-01, 5.08900e-02], - [ 6.69600e+00, 1.38400e+00, -2.46400e-01, -1.31500e-01], - [-1.28200e+00, 3.36800e-01, 2.57100e-01, -2.47400e-02], - [-6.20700e-01, -8.75400e-03, 4.71100e-02, 6.30000e-02], - [-7.79600e-02, -6.63900e-02, -1.80400e-02, -8.43200e-03], - [ 3.36000e-02, 5.68900e-02, 6.26500e-04, -1.32700e-02]]) -# Reaction index: Chemkin #245; RMG #12144 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1326); - -# Reaction 245 -chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.87700e+00, 2.22200e-01, -2.87400e-01, 5.43900e-02], - [ 9.14800e+00, 1.59000e+00, -5.23300e-03, -1.71900e-01], - [-7.62600e-01, 2.46300e-01, 2.39400e-01, 5.81600e-02], - [-4.88900e-01, -1.88200e-01, -2.09500e-04, 3.60600e-02], - [-1.31900e-01, -2.88100e-02, -2.81600e-02, -1.36000e-02], - [-1.13000e-02, 5.57800e-02, 1.33100e-02, 4.07700e-03]]) -# Reaction index: Chemkin #246; RMG #12140 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C8H12O(1334); - -# Reaction 246 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1334) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.67900e+00, 2.22900e+00, -3.73000e-01, -2.37400e-02], - [ 7.68200e+00, 1.36200e+00, 9.58400e-02, -4.79900e-02], - [-8.80400e-01, 2.49100e-01, 1.08700e-01, 1.38300e-03], - [-2.98400e-01, -3.38400e-02, 5.34200e-02, 1.40300e-02], - [-9.80800e-02, -4.30800e-03, 1.38300e-02, 1.19700e-02], - [-6.38100e-02, 2.59600e-02, 9.57200e-04, 3.94100e-03]]) -# Reaction index: Chemkin #247; RMG #9544 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1354); - -# Reaction 247 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1354) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.67900e+00, 2.83400e+00, -4.60100e-02, 5.48800e-02], - [ 6.16600e+00, 6.98100e-01, -2.82600e-01, -1.30200e-01], - [-3.50400e-01, 4.81500e-01, 1.96900e-01, -1.74600e-02], - [-3.79300e-01, -4.21800e-02, 1.10900e-01, 6.53000e-02], - [-1.34900e-01, -1.10200e-01, -3.34600e-02, 5.79800e-03], - [-1.96000e-02, 8.56100e-03, -2.21200e-02, -1.24700e-02]]) -# Reaction index: Chemkin #248; RMG #10830 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1354); - -# Reaction 248 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1354) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.06700e+00, 3.48100e+00, -2.25300e-01, -3.96700e-02], - [-3.92200e-01, 4.59300e-01, 1.52000e-01, -1.17500e-02], - [-1.57400e-01, -2.70500e-03, 3.03200e-02, 2.54800e-02], - [-6.66000e-02, -1.41100e-02, -2.66900e-03, 5.53900e-03], - [-1.81200e-02, 2.31700e-02, 7.38700e-03, -6.45500e-04], - [-1.36900e-02, 1.28100e-02, 7.43500e-03, 2.08600e-03]]) -# Reaction index: Chemkin #249; RMG #12072 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C8H12O(1825); - -# Reaction 249 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1825) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.11100e+00, 2.54000e+00, -1.12700e-01, -1.82800e-02], - [-2.08400e+00, 9.57100e-01, -6.55700e-02, 5.96100e-04], - [-3.06800e-01, 3.78700e-01, 9.37000e-03, -2.56600e-02], - [-2.28600e-01, 5.73100e-02, 6.34400e-02, -7.29500e-03], - [-1.48500e-01, -1.33000e-02, 4.05800e-02, 9.65100e-03], - [-4.29800e-02, -5.18000e-03, 6.35600e-03, 8.37100e-03]]) -# Reaction index: Chemkin #250; RMG #698 -# Library reaction: CurranPentane -# Flux pairs: O2(16), IC3H7O2(180); IC3H7(176), IC3H7O2(180); - -# Reaction 250 -pdep_arrhenius('O2(16) + IC3H7(176) <=> IC3H7O2(180)', - [(0.01, 'atm'), 7.330000e+05, 1.33, -6.346], - [(0.1, 'atm'), 2.240000e+11, -0.105, -3.698], - [(1.0, 'atm'), 1.540000e+18, -2.02, -0.499], - [(10.0, 'atm'), 6.740000e+27, -4.85, 3.78], - [(100.0, 'atm'), 1.670000e+29, -5.15, 5.036]) -# Reaction index: Chemkin #251; RMG #755 -# Library reaction: CurranPentane -# Flux pairs: IC3H7O2(180), hydroperoxyl(17); IC3H7O2(180), C3H6(177); - -# Reaction 251 -reaction('IC3H7O2(180) <=> hydroperoxyl(17) + C3H6(177)', [1.224000e+09, 1.28, 30.0]) -# Reaction index: Chemkin #252; RMG #12142 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C8H12O(1331); - -# Reaction 252 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.70600e+01, 2.41900e+00, -4.49600e-01, -3.54900e-02], - [ 1.30300e+01, 1.71500e+00, 3.35600e-01, -5.62500e-02], - [-3.34700e-01, -8.84800e-02, 1.10000e-01, 6.45900e-02], - [-3.31100e-01, -1.50600e-01, -3.64600e-02, 7.56900e-03], - [-5.32400e-02, 1.33500e-02, -1.13400e-02, -1.93500e-03], - [ 1.20100e-02, 3.37000e-02, 8.17700e-03, -4.90800e-04]]) -# Reaction index: Chemkin #253; RMG #12143 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C2H5(127); C8H12O(1354), C6H7O(1325); - -# Reaction 253 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.10900e+01, 3.20300e-01, -3.24300e-01, 3.75200e-02], - [ 1.01300e+01, 1.65600e+00, 9.97800e-02, -1.53900e-01], - [-5.89500e-01, 1.01800e-01, 2.08400e-01, 7.73000e-02], - [-4.33400e-01, -2.00400e-01, -2.99900e-02, 1.76600e-02], - [-1.14700e-01, -1.46500e-03, -1.97500e-02, -8.60000e-03], - [-1.65600e-02, 5.19200e-02, 1.49300e-02, 5.92400e-03]]) -# Reaction index: Chemkin #254; RMG #12145 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_2(6); - -# Reaction 254 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.58800e+01, 4.79900e-01, -3.61500e-01, 8.61700e-03], - [ 1.21800e+01, 1.63700e+00, 2.22400e-01, -1.07600e-01], - [-2.47600e-01, -4.32000e-02, 1.49600e-01, 7.68700e-02], - [-2.96800e-01, -1.78900e-01, -4.82700e-02, 4.83300e-03], - [-6.98800e-02, 1.65900e-02, -1.11900e-02, -3.14600e-03], - [-1.02100e-02, 4.12500e-02, 1.23600e-02, 2.61700e-03]]) -# Reaction index: Chemkin #255; RMG #12146 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_1(4); - -# Reaction 255 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.58700e+01, 4.56200e-01, -3.56100e-01, 1.30700e-02], - [ 1.18800e+01, 1.65000e+00, 2.07100e-01, -1.14700e-01], - [-3.00900e-01, -2.79600e-02, 1.58700e-01, 7.84000e-02], - [-3.17200e-01, -1.84000e-01, -4.74100e-02, 5.76900e-03], - [-7.49900e-02, 1.49500e-02, -1.22500e-02, -3.65800e-03], - [-1.09500e-02, 4.25900e-02, 1.26500e-02, 3.15500e-03]]) -# Reaction index: Chemkin #256; RMG #12147 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_3(8); - -# Reaction 256 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.29100e+01, 2.99400e-01, -3.07300e-01, 4.44800e-02], - [ 1.02100e+01, 1.65300e+00, 7.07000e-02, -1.60500e-01], - [-4.79600e-01, 1.44600e-01, 2.21800e-01, 7.45600e-02], - [-3.89200e-01, -2.07800e-01, -2.43400e-02, 2.29500e-02], - [-9.66400e-02, -1.10200e-02, -2.42300e-02, -1.09100e-02], - [-6.67000e-03, 5.32400e-02, 1.45300e-02, 5.87400e-03]]) -# Reaction index: Chemkin #257; RMG #12148 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_0(2); - -# Reaction 257 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.62700e+01, 5.15700e-01, -3.67400e-01, 2.57900e-03], - [ 1.24000e+01, 1.61700e+00, 2.42100e-01, -9.75300e-02], - [-2.36200e-01, -6.31400e-02, 1.37300e-01, 7.45200e-02], - [-2.86200e-01, -1.72500e-01, -4.95600e-02, 3.74400e-03], - [-6.79800e-02, 1.87600e-02, -9.92700e-03, -2.70500e-03], - [-1.08600e-02, 3.94500e-02, 1.20400e-02, 1.89900e-03]]) -# Reaction index: Chemkin #258; RMG #12149 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(10); - -# Reaction 258 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.47100e+01, 1.08800e+00, -3.45200e-01, -5.03500e-02], - [ 1.64100e+01, 1.01500e+00, 3.10500e-01, -4.76700e-03], - [-4.59800e-01, -6.60100e-02, 4.75000e-02, 4.53200e-02], - [-1.19100e-01, -1.28700e-01, -5.31700e-02, -2.20800e-03], - [-5.31200e-02, 2.97500e-02, -3.48800e-04, -6.05600e-03], - [-2.42900e-02, 2.93500e-02, 1.42700e-02, 1.56900e-03]]) -# Reaction index: Chemkin #259; RMG #12150 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(12); - -# Reaction 259 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.55500e+01, 2.00000e+00, -1.37200e-05, -4.71100e-06], - [ 1.46200e+01, 1.80100e-05, 8.64400e-06, 1.55700e-06], - [-2.86000e-01, 5.34000e-07, 1.59200e-06, 1.40100e-06], - [-6.72700e-02, 1.87600e-07, -1.52000e-07, 3.58800e-07], - [-1.56300e-02, 1.27600e-06, -8.77100e-08, -1.82400e-07], - [-5.07800e-03, 9.33600e-07, 1.33700e-07, -5.42900e-08]]) -# Reaction index: Chemkin #260; RMG #12151 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(14); - -# Reaction 260 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.30200e+01, 1.03200e+00, -3.79500e-01, -6.70300e-02], - [ 1.65500e+01, 1.05800e+00, 3.34000e-01, 6.12600e-03], - [-4.10200e-01, -5.92100e-02, 5.28800e-02, 4.77800e-02], - [-1.08200e-01, -1.25800e-01, -5.09100e-02, -8.12500e-04], - [-5.17100e-02, 2.79400e-02, -1.58400e-03, -6.55500e-03], - [-2.43300e-02, 2.64000e-02, 1.23600e-02, 6.43800e-04]]) -# Reaction index: Chemkin #261; RMG #6272 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(1347); - -# Reaction 261 -chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.86700e+01, 7.05700e-01, -1.30100e-01, 8.70100e-03], - [ 3.30600e+01, 8.07700e-01, -3.97000e-02, -2.51200e-02], - [-4.17600e-01, 3.95200e-01, 3.01300e-02, -2.02200e-02], - [-2.12100e-01, 5.84100e-02, 5.44300e-02, -4.73100e-03], - [-3.99300e-02, -5.57800e-02, 2.66500e-02, 7.84100e-03], - [ 2.07200e-02, -5.25500e-02, -8.90800e-04, 8.99600e-03]]) -# Reaction index: Chemkin #262; RMG #12520 -# PDep reaction: PDepNetwork #119 -# Flux pairs: C5H5O(1347), C5H5O(1326); - -# Reaction 262 -chebyshev_reaction('C5H5O(1347) (+ M) <=> C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.29000e-01, 6.41300e-01, -1.10700e-01, 2.31700e-02], - [ 6.33900e+00, 5.58600e-01, -2.00800e-01, 3.33500e-02], - [-4.44500e-01, 3.34100e-01, -5.36500e-02, -1.81100e-02], - [-2.52800e-01, 1.56600e-01, 5.71700e-03, -1.07600e-02], - [-1.09500e-01, 5.35700e-02, 6.36400e-03, -5.45000e-03], - [-2.72200e-02, 9.31700e-03, 4.22600e-03, -4.33200e-03]]) -# Reaction index: Chemkin #263; RMG #9066 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C5H5O(1347); NC3H7(175), NC3H7(175); - -# Reaction 263 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.73900e+00, -3.73200e-01, -1.47400e-01, -1.86000e-02], - [ 1.08300e+01, 5.07100e-01, 1.84800e-01, 1.19400e-02], - [-1.25600e-01, -1.02200e-01, -1.09900e-02, 1.88300e-02], - [-7.04800e-02, -5.51100e-02, -3.48500e-02, -1.10700e-02], - [-1.02400e-02, 1.39700e-02, 1.00600e-03, -4.93700e-03], - [-9.63000e-04, 1.20500e-02, 7.85200e-03, 2.86500e-03]]) -# Reaction index: Chemkin #264; RMG #9364 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(1347); - -# Reaction 264 -chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.56900e+01, 8.62000e-01, -1.54800e-01, 1.62600e-02], - [ 1.87200e+01, 9.59600e-01, -1.18200e-02, -4.80400e-02], - [-4.65300e-01, 2.17900e-01, 9.90100e-02, -1.63000e-02], - [-1.55800e-01, -6.70400e-02, 4.60800e-02, 1.91400e-02], - [-3.25600e-02, -5.76100e-02, -9.83600e-03, 1.44200e-02], - [-2.02000e-02, 1.14600e-03, -1.51800e-02, -1.73100e-03]]) -# Reaction index: Chemkin #265; RMG #9532 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1347); - -# Reaction 265 -chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.78800e+00, 2.00000e+00, -3.99800e-05, 8.08600e-06], - [ 8.69300e+00, 1.70000e-04, 7.97400e-06, -2.60200e-05], - [-2.93000e-02, 6.33900e-05, 5.11400e-05, 1.68700e-05], - [ 4.75600e-03, -3.61600e-05, -4.87100e-06, 1.00200e-05], - [ 9.85100e-03, -3.09700e-05, -2.19100e-05, -9.34300e-06], - [ 4.91600e-03, 2.45900e-06, -3.39300e-06, -5.57600e-06]]) -# Reaction index: Chemkin #266; RMG #10823 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1347); - -# Reaction 266 -chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.00200e+00, 1.18500e+00, -1.81600e-01, 8.23000e-03], - [ 4.59200e+00, 8.93900e-01, 1.08900e-01, -5.41400e-02], - [ 2.96200e-01, -8.65100e-03, 8.56200e-02, 2.25000e-02], - [-4.06800e-02, -1.22800e-01, -2.46000e-02, 1.89100e-02], - [ 5.88400e-03, -2.00800e-02, -2.81000e-02, -7.88100e-03], - [ 2.04100e-02, 2.42300e-02, 2.06900e-03, -7.44600e-03]]) -# Reaction index: Chemkin #267; RMG #11482 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(1347); - -# Reaction 267 -chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.63500e+01, 6.59700e-01, -3.77500e-01, -2.11200e-02], - [ 1.89100e+01, 1.36800e+00, 2.47800e-01, -5.93100e-02], - [-9.59900e-02, 1.51000e-03, 1.13500e-01, 4.14300e-02], - [-2.12100e-01, -1.24000e-01, -1.75300e-02, 2.30800e-02], - [-1.38400e-01, 1.29800e-03, -1.71800e-02, -3.30500e-03], - [-7.13300e-02, 3.30300e-02, 5.86600e-03, -4.45400e-03]]) -# Reaction index: Chemkin #268; RMG #12162 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1347); - -# Reaction 268 -chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44900e+01, 9.49000e-01, -2.78200e-01, 4.14000e-03], - [ 1.33200e+01, 1.10800e+00, 1.66800e-01, -8.78200e-02], - [-1.19000e-01, 1.06100e-02, 1.28700e-01, 6.61600e-02], - [-2.02700e-01, -1.41600e-01, -4.01600e-02, 1.03300e-02], - [-3.88600e-02, -6.99000e-05, -1.96500e-02, -8.69900e-03], - [ 7.90200e-03, 3.55400e-02, 1.13100e-02, -1.20400e-03]]) -# Reaction index: Chemkin #269; RMG #265 -# Library reaction: CurranPentane -# Flux pairs: O2(16), CH3O2(122); R1_44(40), CH3O2(122); - -# Reaction 269 -falloff_reaction('O2(16) + R1_44(40) (+ M) <=> CH3O2(122) (+ M)', - kf=[7.812000e+09, 0.9, 0.0], - kf0=[6.850000e+24, -3.0, 0.0], - falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) -# Reaction index: Chemkin #270; RMG #7327 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), C8H12O(1531); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 -# Ea raised from 278.9 to 281.5 kJ/mol to match endothermicity of reaction. - -# Reaction 270 -reaction('O2(16) + PB8(20) <=> hydroperoxyl(17) + C8H12O(1531)', [1.204400e+12, 0.0, 67.283]) -# Reaction index: Chemkin #271; RMG #7686 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1531); - -# Reaction 271 -chebyshev_reaction('PB8(20) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.03300e+01, 1.99600e+00, -2.71800e-03, -1.49900e-03], - [ 3.84100e+01, -4.81700e-03, -3.30800e-03, -1.81100e-03], - [ 2.30500e-01, -1.11000e-03, -7.52900e-04, -4.02100e-04], - [-1.08800e-01, 1.58200e-03, 1.09200e-03, 6.03700e-04], - [-1.81000e-01, 2.65400e-03, 1.82000e-03, 9.92600e-04], - [-1.09300e-01, 2.18100e-03, 1.48800e-03, 8.02900e-04]]) -# Reaction index: Chemkin #272; RMG #8927 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1531); - -# Reaction 272 -chebyshev_reaction('PB9(21) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.99100e+01, 1.97900e+00, -1.30600e-02, -6.11000e-03], - [ 3.55700e+01, 1.20100e-02, 7.00800e-03, 2.64900e-03], - [ 5.41000e-01, 8.41600e-04, 4.94200e-04, 1.66800e-04], - [-6.10000e-02, 1.44100e-03, 1.17900e-03, 8.30800e-04], - [-1.69800e-01, 1.85100e-03, 1.34700e-03, 8.17400e-04], - [-8.55700e-02, 1.58700e-03, 1.07100e-03, 5.69800e-04]]) -# Reaction index: Chemkin #273; RMG #10947 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), C8H12O(1531); - -# Reaction 273 -chebyshev_reaction('2BF(1) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.25900e+01, 9.26600e-01, -2.48900e-01, 6.62100e-02], - [ 3.18200e+01, 1.72700e+00, -3.44300e-01, -1.74000e-01], - [-4.46200e-01, 8.18700e-01, 2.37300e-01, -1.55200e-03], - [-5.19700e-01, -1.87900e-02, 1.04800e-01, 4.86000e-02], - [-1.75500e-01, -1.19800e-01, -1.48700e-02, -1.01800e-02], - [ 2.49500e-03, -1.40200e-02, -2.41600e-03, -4.82200e-03]]) -# Reaction index: Chemkin #274; RMG #10976 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), C8H12O(1531); C5H5O(1326), C8H12O(1531); - -# Reaction 274 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.39400e+01, 2.09500e-01, -2.88900e-01, 4.16700e-02], - [ 9.78100e+00, 1.66400e+00, 3.37600e-02, -1.52100e-01], - [-2.61200e-01, 2.15300e-01, 2.08400e-01, 6.34000e-02], - [-3.80000e-01, -1.96800e-01, -5.72600e-03, 1.62800e-02], - [-1.10200e-01, -3.68000e-02, -1.70000e-02, -5.57200e-03], - [-6.56100e-03, 4.00600e-02, 7.16400e-03, 9.41300e-03]]) -# Reaction index: Chemkin #275; RMG #11005 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), C8H12O(1531); - -# Reaction 275 -chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.84700e+01, 2.24500e+00, -3.41200e-01, -2.94800e-02], - [ 1.69600e+01, 1.41300e+00, 9.26700e-02, -3.61900e-02], - [-4.69200e-01, 2.64700e-01, 9.74700e-02, 2.66400e-04], - [-2.25700e-01, -5.97200e-02, 5.55700e-02, 1.00600e-02], - [-7.25400e-02, -3.74000e-02, 1.38100e-02, 1.43500e-02], - [-4.41400e-02, 1.21700e-02, -5.38800e-03, 6.29900e-03]]) -# Reaction index: Chemkin #276; RMG #11034 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1531); - -# Reaction 276 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.28800e+01, 2.82500e+00, -7.47200e-02, 5.92500e-02], - [ 7.35600e+00, 8.38700e-01, -2.25400e-01, -1.48100e-01], - [-1.08500e-01, 4.28500e-01, 2.27200e-01, 1.48300e-02], - [-3.10500e-01, -1.19500e-01, 6.69900e-02, 5.73000e-02], - [-1.20200e-01, -9.71600e-02, -4.40700e-02, -4.53200e-03], - [-1.94600e-03, 2.08800e-02, -1.40000e-02, -7.73100e-03]]) -# Reaction index: Chemkin #277; RMG #11063 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1531); - -# Reaction 277 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.09200e+00, 3.51400e+00, -2.14300e-01, -4.01700e-02], - [ 7.80200e-01, 4.57000e-01, 1.58000e-01, -6.38100e-03], - [ 1.96800e-01, -1.99600e-02, 2.26700e-02, 2.53900e-02], - [-8.82400e-04, -2.00000e-02, -7.55500e-03, 3.05200e-03], - [-2.07500e-02, 2.14900e-02, 6.62000e-03, -1.22100e-03], - [-2.12600e-02, 1.08700e-02, 6.86100e-03, 2.23800e-03]]) -# Reaction index: Chemkin #278; RMG #11334 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), C8H12O(1531); - -# Reaction 278 -chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.83300e+00, 2.53500e+00, -2.16000e-01, -3.01800e-02], - [ 9.22200e+00, 9.74100e-01, -1.52500e-02, -4.54600e-03], - [-5.06000e-01, 3.10500e-01, 7.76000e-02, -2.14200e-02], - [-2.18100e-01, 4.42800e-02, 6.48900e-02, 2.39100e-03], - [-1.24800e-01, -2.89200e-03, 1.73500e-02, 9.23800e-03], - [-7.41000e-02, 1.26500e-03, 2.64100e-03, 4.77400e-03]]) -# Reaction index: Chemkin #279; RMG #12071 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C8H12O(1531); - -# Reaction 279 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.29500e+00, 4.00000e+00, -6.35800e-06, -3.66800e-06], - [ 3.70200e+00, 1.89100e-05, -2.74500e-06, 3.51200e-06], - [-1.24800e-01, 7.75000e-06, 2.08300e-06, -3.29400e-06], - [-2.12600e-02, 1.62600e-06, 3.46800e-06, 2.69800e-07], - [-1.07300e-02, -4.76700e-08, 6.86200e-07, 1.22200e-06], - [-6.26000e-03, 2.20900e-07, -2.83600e-07, 3.64700e-07]]) -# Reaction index: Chemkin #280; RMG #12319 -# PDep reaction: PDepNetwork #114 -# Flux pairs: 2BF(1), C8H12O(1531); H_rad(19), H_rad(19); - -# Reaction 280 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.71700e+01, -2.67600e-03, -1.84200e-03, -1.01400e-03], - [ 2.89700e+01, -2.83500e-03, -1.94600e-03, -1.06400e-03], - [ 3.06600e-01, -4.15300e-04, -2.73600e-04, -1.37700e-04], - [ 3.36300e-03, 1.11100e-03, 7.75300e-04, 4.37300e-04], - [-3.24300e-02, 1.60300e-03, 1.10700e-03, 6.13400e-04], - [-1.26800e-02, 1.16800e-03, 8.02700e-04, 4.40000e-04]]) -# Reaction index: Chemkin #281; RMG #13069 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), PB9(21); - -# Reaction 281 -chebyshev_reaction('C8H13O(1572) (+ M) <=> PB9(21) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.09700e+00, 1.74600e+00, -2.52600e-01, -3.30700e-02], - [-9.45400e-01, 9.55100e-01, 8.86500e-02, -3.73400e-03], - [-7.48100e-01, 3.76700e-01, 7.99500e-03, 2.41100e-02], - [-4.39800e-01, 2.23300e-01, -1.16500e-02, -1.34000e-03], - [-2.57000e-01, 1.20900e-01, 4.77100e-03, -7.81500e-03], - [-1.40600e-01, 5.09200e-02, 1.27200e-02, -3.94500e-03]]) -# Reaction index: Chemkin #282; RMG #13117 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), PB8(20); - -# Reaction 282 -chebyshev_reaction('C8H13O(1572) (+ M) <=> PB8(20) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.71300e+00, 6.82300e-01, -3.22000e-01, -2.83900e-02], - [ 4.20800e+00, 1.56900e+00, 1.55900e-02, 1.34800e-02], - [-6.92200e-01, 5.78300e-01, 7.74300e-03, -1.08900e-02], - [-3.88300e-01, 2.40300e-01, 2.30500e-02, -9.95000e-03], - [-2.16100e-01, 1.20100e-01, 2.61900e-02, 6.77000e-05], - [-1.37800e-01, 4.33900e-02, 1.51900e-02, 2.34300e-03]]) -# Reaction index: Chemkin #283; RMG #12356 -# PDep reaction: PDepNetwork #114 -# Flux pairs: H_rad(19), C8H13O(1572); 2BF(1), C8H13O(1572); - -# Reaction 283 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(1572) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.28800e+00, 1.59900e-01, -2.19000e-01, -4.10300e-02], - [ 1.99700e+00, 1.09600e+00, 7.41300e-02, 2.62300e-02], - [-6.55300e-01, 4.59400e-01, -7.21100e-04, -4.39900e-03], - [-3.77300e-01, 1.93500e-01, 2.45200e-02, -1.59900e-02], - [-1.52600e-01, 5.63200e-02, 3.95300e-02, -1.94400e-03], - [-6.74900e-02, -1.69900e-02, 2.33600e-02, 6.71100e-03]]) -# Reaction index: Chemkin #284; RMG #13119 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1531); - -# Reaction 284 -chebyshev_reaction('C8H13O(1572) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.51800e+01, 1.88700e+00, -7.29600e-02, -3.52000e-02], - [ 3.00200e+01, 9.36200e-02, 5.87200e-02, 2.65700e-02], - [ 5.15200e-02, 1.22900e-02, 8.64800e-03, 4.88900e-03], - [-1.10500e-01, -7.20100e-04, 2.55400e-05, 5.36800e-04], - [-8.40700e-02, -7.61100e-04, -3.40600e-04, 5.46000e-06], - [-3.77300e-02, 7.66700e-04, 4.88300e-04, 2.33200e-04]]) -# Reaction index: Chemkin #285; RMG #13842 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), 2BF_radical_2(6); - -# Reaction 285 -chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.57500e+00, 2.16500e+00, -5.59300e-02, -3.52400e-03], - [ 4.52300e-01, 3.55200e-01, 3.07000e-02, 1.50300e-02], - [-3.92000e-01, 1.07400e-01, -2.09400e-02, 1.50500e-02], - [-1.63800e-01, 7.12200e-02, -4.15200e-02, 1.46000e-02], - [-9.76800e-02, 7.21600e-02, -4.29700e-02, 3.27900e-03], - [-4.98500e-02, 6.61500e-02, -2.68200e-02, -6.93000e-03]]) -# Reaction index: Chemkin #286; RMG #13913 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), 2BF_radical_0(2); - -# Reaction 286 -chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.31700e+00, 9.40000e-01, -3.59900e-01, 4.11700e-02], - [ 1.09000e+01, 1.11900e+00, 3.45000e-02, -2.62700e-02], - [-1.30800e-01, 4.73100e-01, -6.94300e-02, -3.36500e-02], - [-3.17100e-01, 2.54900e-01, -2.64400e-02, -1.22900e-02], - [-2.21200e-01, 1.21100e-01, 1.69400e-02, -5.15400e-03], - [-9.44800e-02, 3.97500e-02, 2.03100e-02, -5.92600e-03]]) -# Reaction index: Chemkin #287; RMG #13914 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), 2BF_radical_1(4); - -# Reaction 287 -chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.79400e+00, 1.82000e+00, -1.89800e-01, 1.75400e-03], - [ 1.17900e+01, 8.00700e-01, 4.69300e-03, -1.63800e-02], - [-3.10400e-01, 2.66000e-01, -4.01900e-02, 2.76600e-02], - [-3.37100e-01, 1.95200e-01, -2.74800e-02, 3.90000e-03], - [-2.62900e-01, 1.35800e-01, 6.00000e-04, -1.11300e-02], - [-1.23900e-01, 5.19500e-02, 6.99600e-03, -1.04600e-02]]) -# Reaction index: Chemkin #288; RMG #13915 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), 2BF_radical_3(8); - -# Reaction 288 -chebyshev_reaction('C8H11O(1442) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.72900e-02, 6.21100e-01, 1.36500e-02, -1.45000e-03], - [ 7.98800e+00, 5.18500e-01, -1.74900e-01, 2.27900e-02], - [-1.62700e-01, 4.00300e-01, -1.23300e-01, -7.26700e-04], - [-2.28000e-01, 2.72700e-01, -5.05100e-02, -1.04200e-02], - [-1.76200e-01, 1.56700e-01, -1.01900e-02, -1.65400e-02], - [-9.15200e-02, 7.18800e-02, 5.16300e-03, -1.18700e-02]]) -# Reaction index: Chemkin #289; RMG #8534 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(1442); - -# Reaction 289 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.06000e-01, 1.92700e+00, -1.73500e-01, -1.82900e-02], - [ 4.05300e+00, 6.23300e-01, -1.59800e-03, 2.35100e-02], - [-1.39000e-01, 3.17800e-01, -5.08700e-02, 1.67600e-02], - [-2.35600e-01, 1.62000e-01, -4.37600e-02, 1.17200e-03], - [-1.51000e-01, 8.35000e-02, -2.33300e-02, -1.43800e-02], - [-7.25300e-02, 4.86700e-02, -7.97600e-04, -1.68300e-02]]) -# Reaction index: Chemkin #290; RMG #8675 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C8H11O(1442); - -# Reaction 290 -chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.40100e+00, 8.65400e-01, -2.34400e-01, -3.71500e-02], - [ 5.17600e+00, 1.52900e+00, -1.05700e-01, 8.04400e-03], - [ 5.22500e-02, 3.70600e-01, 7.23600e-03, 9.57100e-03], - [-1.77600e-01, 1.10700e-01, -1.17000e-02, 6.41400e-03], - [-2.29500e-01, 1.01600e-01, -1.16800e-02, -1.11900e-02], - [-1.36500e-01, 7.00500e-02, 4.56200e-03, -1.20500e-02]]) -# Reaction index: Chemkin #291; RMG #8813 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(1442); - -# Reaction 291 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.49500e-01, 6.90900e-01, 2.36900e-02, 1.99200e-02], - [ 4.31700e+00, 6.82400e-01, -1.71900e-01, 1.24400e-02], - [-6.80000e-02, 4.95900e-01, -9.72700e-02, -7.26700e-03], - [-3.07400e-01, 3.20600e-01, -2.78200e-02, -1.21300e-02], - [-2.59600e-01, 1.83500e-01, 3.49400e-03, -1.30200e-02], - [-1.38300e-01, 8.01300e-02, 1.06500e-02, -7.93700e-03]]) -# Reaction index: Chemkin #292; RMG #13470 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1300); - -# Reaction 292 -chebyshev_reaction('PB10(22) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.21100e+01, 1.50200e+00, -2.37400e-01, -5.56200e-02], - [ 2.60900e+01, 3.92600e-01, 1.52400e-01, 6.02900e-03], - [-1.57800e+00, 8.40900e-02, 6.16200e-02, 2.95300e-02], - [-7.16800e-01, 1.62000e-02, 1.67300e-02, 1.30900e-02], - [-2.50000e-01, -7.61400e-03, -2.61800e-03, 1.08800e-03], - [-5.70800e-02, -1.18700e-02, -7.13200e-03, -2.78700e-03]]) -# Reaction index: Chemkin #293; RMG #7529 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), C8H11O(1433); - -# Reaction 293 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.32800e+00, 1.27700e+00, -2.40400e-01, -9.59700e-03], - [ 1.30900e+00, 9.20300e-01, 3.19400e-03, -3.36500e-02], - [-4.00600e-01, 2.82000e-01, 1.95200e-02, 1.38500e-02], - [-2.24100e-01, 1.54200e-01, -1.55800e-02, 1.21800e-02], - [-1.14900e-01, 8.75700e-02, -2.27900e-02, 3.72800e-03], - [-4.62800e-02, 4.46500e-02, -1.84100e-02, -2.13600e-03]]) -# Reaction index: Chemkin #294; RMG #13875 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), 2BF_radical_3(8); - -# Reaction 294 -chebyshev_reaction('C8H11O(1433) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.32600e-01, 1.32300e-01, -2.37000e-01, -5.21100e-02], - [ 7.06900e+00, 8.27000e-01, -8.39100e-02, 2.67400e-02], - [-2.15300e-01, 5.62000e-01, -6.91600e-02, 5.71200e-03], - [-1.73200e-01, 3.48500e-01, -1.78600e-02, -5.67100e-03], - [-1.17700e-01, 1.52800e-01, -7.50300e-04, -1.02500e-02], - [-7.20400e-02, 4.80600e-02, 3.26800e-03, -7.93700e-03]]) -# Reaction index: Chemkin #295; RMG #7959 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C8H11O(1433); - -# Reaction 295 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.34300e+00, 2.45400e-01, -4.60200e-01, -2.54700e-02], - [ 9.61700e+00, 1.35800e+00, 1.39800e-02, 9.19300e-03], - [-3.15400e-01, 5.98700e-01, -5.89900e-02, -2.67900e-02], - [-3.07200e-01, 3.28300e-01, -1.28000e-03, -1.18400e-02], - [-1.86600e-01, 1.38000e-01, 2.26100e-02, -7.87500e-03], - [-8.86100e-02, 3.26200e-02, 1.79800e-02, -7.50000e-03]]) -# Reaction index: Chemkin #296; RMG #14108 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), 2BF_radical_1(4); - -# Reaction 296 -chebyshev_reaction('C8H11O(1433) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.80000e+00, 1.45100e+00, -3.98900e-01, -6.39000e-02], - [ 1.06500e+01, 9.44300e-01, 6.29400e-02, -3.43900e-03], - [-4.01400e-01, 3.66200e-01, -8.74400e-04, 3.26700e-02], - [-2.76400e-01, 2.53700e-01, -2.19100e-03, 5.24000e-03], - [-1.95200e-01, 1.33300e-01, 5.28700e-03, -9.35800e-03], - [-1.00100e-01, 3.24700e-02, 4.81000e-03, -8.87500e-03]]) -# Reaction index: Chemkin #297; RMG #8524 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(1433); - -# Reaction 297 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.84000e+00, 1.50700e+00, -3.99600e-01, -8.12000e-02], - [ 2.92000e+00, 7.98100e-01, 6.36800e-02, 3.22600e-02], - [-4.93300e-01, 4.26300e-01, -1.05000e-02, 1.94000e-02], - [-2.52200e-01, 2.26200e-01, -1.64700e-02, 1.67100e-03], - [-1.04800e-01, 8.42700e-02, -1.52800e-02, -1.15000e-02], - [-5.60900e-02, 2.96200e-02, -6.85900e-04, -1.37200e-02]]) -# Reaction index: Chemkin #298; RMG #8665 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C8H11O(1433); - -# Reaction 298 -chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.61400e+00, 5.20800e-01, -4.46200e-01, -1.00000e-01], - [ 3.99200e+00, 1.67700e+00, -4.01900e-02, 1.88900e-02], - [-3.18000e-01, 4.45200e-01, 4.56500e-02, 1.42900e-02], - [-1.96300e-01, 1.64900e-01, 1.20100e-02, 8.10300e-03], - [-1.83800e-01, 1.04000e-01, -6.94900e-03, -8.84400e-03], - [-1.20200e-01, 5.26500e-02, 2.88000e-03, -1.00700e-02]]) -# Reaction index: Chemkin #299; RMG #8803 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(1433); - -# Reaction 299 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.79200e+00, 2.75800e-01, -2.10500e-01, -4.33300e-02], - [ 3.17500e+00, 8.95700e-01, -1.06200e-01, 2.04600e-02], - [-4.45500e-01, 6.27900e-01, -5.11500e-02, -2.94100e-03], - [-3.41200e-01, 3.85500e-01, 1.66300e-04, -9.07400e-03], - [-2.20600e-01, 1.79300e-01, 7.94100e-03, -8.82400e-03], - [-1.21800e-01, 5.70500e-02, 5.83400e-03, -5.22100e-03]]) -# Reaction index: Chemkin #300; RMG #13843 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), C8H11O(1433); - -# Reaction 300 -chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.59600e+00, 1.97700e+00, -2.17400e-02, 1.56400e-03], - [ 1.09000e+00, 2.59800e-01, -1.10200e-01, 5.54500e-03], - [-3.65500e-01, 2.15500e-01, -5.50600e-02, -1.10100e-02], - [-2.16000e-01, 1.45200e-01, -2.77100e-02, -1.98000e-03], - [-1.26400e-01, 9.90800e-02, -1.85900e-02, 7.68900e-04], - [-5.63100e-02, 6.34700e-02, -1.00200e-02, -7.10000e-04]]) -# Reaction index: Chemkin #301; RMG #13919 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1422); - -# Reaction 301 -chebyshev_reaction('C8H11O(1442) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.49600e+00, 1.37000e-01, 1.89900e-01, -4.00600e-03], - [ 1.30200e+01, 6.38100e-01, -3.15800e-01, 4.81200e-02], - [-1.84500e-03, 2.97300e-01, -1.21300e-01, -3.18100e-03], - [-2.38400e-01, 2.73100e-01, -4.49300e-02, -3.55700e-02], - [-1.54000e-01, 1.00400e-01, 2.36500e-02, -2.65000e-02], - [-5.94600e-02, 1.55900e-02, 3.31900e-02, -1.17400e-02]]) -# Reaction index: Chemkin #302; RMG #13920 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), C2H4(103); C8H11O(1442), C6H7O(1325); - -# Reaction 302 -chebyshev_reaction('C8H11O(1442) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.75100e+00, -6.09000e-01, -3.35200e-01, 3.07100e-02], - [ 1.43700e+01, 1.12100e+00, -2.12800e-02, -3.76600e-02], - [ 5.15300e-01, 5.06800e-01, -3.72800e-02, -3.62000e-02], - [-1.33400e-01, 2.76600e-01, 1.83700e-02, -2.06600e-02], - [-1.91500e-01, 9.13300e-02, 3.86600e-02, -8.73600e-03], - [-1.05200e-01, 8.22800e-04, 3.01600e-02, -1.18100e-03]]) -# Reaction index: Chemkin #303; RMG #13921 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), C3H6(177); C8H11O(1442), C5H5O(1326); - -# Reaction 303 -chebyshev_reaction('C8H11O(1442) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.75000e+00, -4.82000e-02, -1.84300e-01, 6.80600e-05], - [ 1.29000e+01, 9.15800e-01, 1.96700e-03, -1.26400e-02], - [-6.29800e-02, 2.89400e-01, -5.46700e-02, 2.01200e-02], - [-1.82200e-01, 1.88700e-01, -2.73700e-02, -8.09500e-03], - [-1.42200e-01, 1.19300e-01, 1.36700e-02, -1.74800e-02], - [-7.37000e-02, 3.49000e-02, 2.01500e-02, -1.14600e-02]]) -# Reaction index: Chemkin #304; RMG #14112 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1422); - -# Reaction 304 -chebyshev_reaction('C8H11O(1433) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.45000e+00, -2.01100e-01, -2.13000e-02, -7.09400e-02], - [ 1.19200e+01, 7.61300e-01, -2.52600e-01, 6.16000e-02], - [-1.06200e-01, 4.06500e-01, -7.39900e-02, 1.34400e-03], - [-1.84400e-01, 3.26800e-01, -1.21400e-02, -3.03900e-02], - [-8.87000e-02, 9.30200e-02, 3.19200e-02, -2.28100e-02], - [-3.59900e-02, -5.17500e-03, 2.90300e-02, -8.84200e-03]]) -# Reaction index: Chemkin #305; RMG #14113 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), C2H4(103); C8H11O(1433), C6H7O(1325); - -# Reaction 305 -chebyshev_reaction('C8H11O(1433) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.66500e+00, -9.27200e-01, -5.23900e-01, -3.39700e-02], - [ 1.32800e+01, 1.26500e+00, 4.19600e-02, -2.58600e-02], - [ 3.78300e-01, 5.77900e-01, 3.23800e-03, -2.61100e-02], - [-9.86800e-02, 3.19600e-01, 4.53800e-02, -1.49800e-02], - [-1.29000e-01, 8.44500e-02, 4.14900e-02, -5.87500e-03], - [-7.99100e-02, -1.77700e-02, 2.44200e-02, -2.23600e-04]]) -# Reaction index: Chemkin #306; RMG #14114 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), C3H6(177); C8H11O(1433), C5H5O(1326); - -# Reaction 306 -chebyshev_reaction('C8H11O(1433) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.70400e+00, -3.94700e-01, -3.82700e-01, -6.49100e-02], - [ 1.17900e+01, 1.06000e+00, 6.47700e-02, 1.53800e-03], - [-1.68200e-01, 3.74600e-01, -1.65900e-02, 2.58000e-02], - [-1.34200e-01, 2.38200e-01, -1.67700e-03, -5.77100e-03], - [-7.82600e-02, 1.14200e-01, 1.87800e-02, -1.49400e-02], - [-4.96500e-02, 1.56300e-02, 1.72200e-02, -9.54900e-03]]) -# Reaction index: Chemkin #307; RMG #14819 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), 2BF(1); - -# Reaction 307 -chebyshev_reaction('C8H12O(1339) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.59800e+01, 6.15600e-01, -5.53800e-02, 5.21800e-03], - [ 1.65900e+01, 9.89600e-01, -6.24800e-02, 2.61600e-03], - [-1.15700e+00, 4.90400e-01, 1.26100e-02, -3.93300e-03], - [-6.16400e-01, 9.92600e-02, 3.30700e-02, 1.04000e-03], - [-2.18100e-01, -4.89500e-02, 9.09500e-03, 6.06300e-03], - [-3.34400e-02, -4.33200e-02, -1.14300e-02, 3.93700e-03]]) -# Reaction index: Chemkin #308; RMG #9058 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), C8H12O(1339); C5H5O(1326), C8H12O(1339); - -# Reaction 308 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.56200e-01, -9.98100e-01, -1.02000e-01, 1.27700e-02], - [ 4.33100e+00, 1.39400e+00, -8.10700e-02, 4.42000e-03], - [-3.86600e-01, 4.04100e-01, 3.46300e-02, -8.75400e-04], - [-4.39400e-01, -4.88100e-02, 6.43500e-03, 6.90400e-03], - [-1.55400e-01, -3.90800e-02, -3.23500e-02, -7.77700e-04], - [-3.52800e-02, 4.38200e-02, -1.91100e-02, -8.43600e-03]]) -# Reaction index: Chemkin #309; RMG #9356 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), C8H12O(1339); - -# Reaction 309 -chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.22900e+00, 6.15700e-01, -1.37300e-01, -1.21800e-02], - [ 1.19500e+01, 1.04500e+00, -2.06100e-01, -1.90700e-02], - [ 2.17900e-01, 6.15900e-01, -6.13200e-02, -4.76300e-03], - [-3.36000e-02, 2.04300e-01, 4.73300e-02, 9.78200e-03], - [-1.27800e-01, -1.43200e-02, 6.57300e-02, 1.30500e-02], - [-1.31600e-01, -4.39700e-02, 2.62400e-02, 4.01000e-03]]) -# Reaction index: Chemkin #310; RMG #9525 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1339); - -# Reaction 310 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.48300e+00, 2.15600e+00, -4.56100e-02, 8.39500e-03], - [ 1.71700e-01, 2.84000e-01, -7.77800e-02, 1.20900e-02], - [-2.22000e-01, 2.17400e-01, -4.74100e-02, 2.38800e-03], - [-1.49000e-01, 1.43700e-01, -1.79900e-02, -5.05100e-03], - [-1.00500e-01, 8.60300e-02, -5.69300e-04, -6.82600e-03], - [-6.62800e-02, 4.93400e-02, 5.07300e-03, -4.59500e-03]]) -# Reaction index: Chemkin #311; RMG #10815 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1339); - -# Reaction 311 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.52400e+00, 1.77700e+00, -3.01400e-01, -2.50900e-02], - [-3.51800e-02, 9.28700e-01, 4.20600e-02, 1.78300e-03], - [-2.32800e-01, 2.78600e-01, -7.35600e-03, 1.43900e-02], - [-1.95800e-01, 1.25400e-01, 7.32600e-03, -1.24400e-02], - [-1.25500e-01, 9.12700e-02, 2.57400e-02, -1.02600e-02], - [-8.69800e-02, 5.30000e-02, 1.61800e-02, 1.07100e-03]]) -# Reaction index: Chemkin #312; RMG #11475 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), C8H12O(1339); - -# Reaction 312 -chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.75600e+00, 3.73600e-01, -2.19200e-01, -4.35100e-02], - [ 7.05900e+00, 1.09300e+00, -4.28100e-02, 2.62200e-02], - [-5.39900e-01, 5.08900e-01, -9.71900e-03, -6.54600e-03], - [-3.06900e-01, 1.83000e-01, 3.26300e-02, -6.10900e-03], - [-1.62700e-01, 4.39700e-02, 1.84700e-02, 2.47300e-03], - [-8.83400e-02, 1.98600e-02, 4.06300e-03, 4.65200e-03]]) -# Reaction index: Chemkin #313; RMG #12073 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C8H12O(1339); - -# Reaction 313 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.14900e+00, 2.13000e+00, -3.86700e-02, 7.32300e-03], - [ 1.23400e+00, 2.40800e-01, -6.79600e-02, 1.14300e-02], - [-2.00500e-01, 1.91300e-01, -4.55700e-02, 4.20400e-03], - [-1.29500e-01, 1.33000e-01, -2.18000e-02, -2.24100e-03], - [-8.91600e-02, 8.35100e-02, -5.31200e-03, -4.97300e-03], - [-6.00100e-02, 4.92500e-02, 2.20900e-03, -4.32200e-03]]) -# Reaction index: Chemkin #314; RMG #1113 -# Library reaction: CurranPentane -# Flux pairs: PC4H9(264), C2H4(103); PC4H9(264), C2H5(127); - -# Reaction 314 -pdep_arrhenius('PC4H9(264) <=> C2H4(103) + C2H5(127)', - [(0.1, 'atm'), 3.540000e+41, -9.46, 34.528], - [(1.0, 'atm'), 1.340000e+43, -9.52, 37.667], - [(10.0, 'atm'), 5.120000e+39, -8.15, 38.474], - [(100.0, 'atm'), 2.320000e+30, -5.12, 35.92]) -# Reaction index: Chemkin #315; RMG #4345 -# Library reaction: JetSurF2.0 -# Flux pairs: PC4H9(264), C2H5(127); H_rad(19), C2H5(127); - -# Reaction 315 -reaction('H_rad(19) + PC4H9(264) <=> C2H5(127) + C2H5(127)', [3.700000e+24, -2.92, 12.505]) -# Reaction index: Chemkin #316; RMG #14822 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), C8H12O(1331); - -# Reaction 316 -chebyshev_reaction('C8H12O(1339) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.16800e+01, 1.60200e+00, -3.44000e-01, -2.32900e-02], - [ 2.61500e+01, 1.33400e+00, 1.71500e-01, 2.72600e-02], - [-3.94700e-01, 1.91400e-01, -1.65700e-02, 1.73900e-02], - [-2.71600e-01, 6.13700e-02, -2.16500e-02, -2.18200e-02], - [-1.16400e-01, 7.11300e-02, 8.89200e-03, -1.70400e-02], - [-5.95400e-02, 5.80700e-02, 1.30800e-02, -1.43600e-03]]) -# Reaction index: Chemkin #317; RMG #14824 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), C8H12O(1531); - -# Reaction 317 -chebyshev_reaction('C8H12O(1339) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42800e+01, 2.18700e+00, -5.21300e-02, 9.46000e-03], - [ 1.95800e+01, 3.36000e-01, -8.59500e-02, 1.25100e-02], - [ 8.04400e-02, 2.46900e-01, -4.65500e-02, 1.33600e-04], - [-9.47000e-02, 1.54200e-01, -1.16800e-02, -8.02500e-03], - [-1.07800e-01, 8.74000e-02, 5.41900e-03, -8.40300e-03], - [-7.48000e-02, 4.88900e-02, 7.94300e-03, -4.42600e-03]]) -# Reaction index: Chemkin #318; RMG #14825 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(1347); - -# Reaction 318 -chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.94400e+01, 3.79500e-01, -9.66900e-02, 1.64800e-02], - [ 2.64700e+01, 5.99300e-01, -1.15100e-01, 4.69200e-03], - [-1.53200e-01, 3.33500e-01, -9.72500e-03, -2.08100e-02], - [-1.66200e-01, 1.44500e-01, 3.62700e-02, -1.94800e-02], - [-1.28400e-01, 6.46100e-02, 2.85300e-02, -5.49300e-03], - [-8.84900e-02, 3.87400e-02, 9.32100e-03, 2.94300e-03]]) -# Reaction index: Chemkin #319; RMG #14826 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), C2H5(127); C8H12O(1339), C6H7O(1325); - -# Reaction 319 -chebyshev_reaction('C8H12O(1339) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.43100e+01, -7.32600e-01, -1.61000e-01, 2.27900e-02], - [ 2.19500e+01, 1.42200e+00, -3.87000e-02, -9.83200e-03], - [-4.25900e-01, 2.46300e-01, 4.74000e-02, 5.99200e-03], - [-3.65500e-01, -4.14800e-02, -2.53400e-02, 4.46600e-03], - [-1.49700e-01, 3.45100e-02, -2.95000e-02, -1.33100e-02], - [-6.14100e-02, 7.29900e-02, 2.51100e-03, -1.05200e-02]]) -# Reaction index: Chemkin #320; RMG #14828 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_2(6); - -# Reaction 320 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.01200e+01, -3.49500e-01, -2.32300e-01, 2.11200e-02], - [ 2.48400e+01, 1.28200e+00, 5.23800e-02, -1.52700e-02], - [-1.93900e-01, 1.90200e-01, 5.74400e-03, 1.71200e-02], - [-2.40900e-01, 3.74200e-02, -3.26500e-02, -1.64000e-02], - [-1.31100e-01, 7.87500e-02, 4.44000e-03, -1.99200e-02], - [-7.67200e-02, 6.83000e-02, 1.88900e-02, -1.87500e-03]]) -# Reaction index: Chemkin #321; RMG #14829 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_1(4); - -# Reaction 321 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.99900e+01, -4.01600e-01, -2.24700e-01, 2.32800e-02], - [ 2.44200e+01, 1.31700e+00, 4.11000e-02, -1.77700e-02], - [-2.33600e-01, 1.92600e-01, 1.34900e-02, 1.68000e-02], - [-2.58400e-01, 2.80700e-02, -3.44900e-02, -1.31400e-02], - [-1.33600e-01, 7.66600e-02, 7.51900e-05, -2.02600e-02], - [-7.55000e-02, 7.02700e-02, 1.83700e-02, -3.25400e-03]]) -# Reaction index: Chemkin #322; RMG #14830 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_3(8); - -# Reaction 322 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.57700e+01, -8.19100e-01, -1.34400e-01, 1.76900e-02], - [ 2.15900e+01, 1.47400e+00, -6.64700e-02, -2.64900e-03], - [-2.58500e-01, 3.15100e-01, 4.64600e-02, 6.73900e-04], - [-3.37300e-01, -4.96500e-02, -1.26300e-02, 5.26900e-03], - [-1.29000e-01, 1.78300e-02, -3.23100e-02, -9.53100e-03], - [-4.93200e-02, 7.38700e-02, -2.70000e-03, -1.11000e-02]]) -# Reaction index: Chemkin #323; RMG #14831 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_0(2); - -# Reaction 323 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.06600e+01, -2.81200e-01, -2.39400e-01, 1.74300e-02], - [ 2.51800e+01, 1.24300e+00, 6.29000e-02, -1.04600e-02], - [-1.93800e-01, 1.89300e-01, -3.61100e-03, 1.60300e-02], - [-2.35500e-01, 4.91100e-02, -2.87500e-02, -2.05400e-02], - [-1.33400e-01, 8.11300e-02, 1.02900e-02, -1.89700e-02], - [-8.04000e-02, 6.54900e-02, 1.93800e-02, -4.79300e-05]]) -# Reaction index: Chemkin #324; RMG #14832 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(10); - -# Reaction 324 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.04100e+01, 3.94500e-01, -1.66000e-01, 3.51400e-03], - [ 3.02900e+01, 7.38000e-01, -6.32200e-02, 1.65600e-02], - [-5.07900e-01, 3.19200e-01, 2.32400e-02, -2.60400e-02], - [-1.39400e-01, 7.38200e-02, 2.74600e-02, -2.54100e-02], - [-1.61400e-01, 6.43700e-02, 3.22000e-02, 1.92900e-03], - [-1.09500e-01, 4.27300e-02, 8.34400e-03, 6.09600e-03]]) -# Reaction index: Chemkin #325; RMG #14833 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(12); - -# Reaction 325 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.41700e+01, 4.74500e-01, -1.22800e-01, 2.21500e-02], - [ 2.96300e+01, 6.73900e-01, -1.07900e-01, -6.46400e-03], - [-3.51200e-01, 3.22000e-01, 1.90400e-02, -2.89000e-02], - [-2.08600e-01, 1.16800e-01, 5.09800e-02, -1.61500e-02], - [-1.43500e-01, 5.11800e-02, 2.77300e-02, 4.70800e-04], - [-9.51600e-02, 3.51000e-02, 5.52900e-03, 4.76900e-03]]) -# Reaction index: Chemkin #326; RMG #14834 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(14); - -# Reaction 326 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.87200e+01, 3.30000e-01, -2.06200e-01, -1.68800e-02], - [ 3.04200e+01, 7.80300e-01, -3.53400e-02, 3.00900e-02], - [-4.53900e-01, 3.31400e-01, 3.07300e-02, -2.16200e-02], - [-1.28100e-01, 7.72600e-02, 2.93700e-02, -2.40800e-02], - [-1.60800e-01, 6.08700e-02, 2.97200e-02, 5.58300e-04], - [-1.09900e-01, 3.89400e-02, 5.88500e-03, 4.82900e-03]]) -# Reaction index: Chemkin #327; RMG #15166 -# PDep reaction: PDepNetwork #127 -# Flux pairs: C5H5O(2020), C5H5O(1326); - -# Reaction 327 -chebyshev_reaction('C5H5O(2020) (+ M) <=> C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.49300e+00, 2.93100e-01, -2.66500e-01, -2.66800e-02], - [ 5.14700e+00, 1.06100e+00, -8.33000e-02, 2.57400e-02], - [-3.34600e-01, 4.33000e-01, -7.13700e-02, -1.43800e-02], - [-1.01000e-01, 1.67700e-01, -9.18300e-04, -1.62200e-02], - [-4.36100e-02, 4.59900e-02, 1.77600e-02, -4.15200e-03], - [-3.89400e-02, 4.84800e-03, 1.07600e-02, 1.49900e-03]]) -# Reaction index: Chemkin #328; RMG #15151 -# PDep reaction: PDepNetwork #127 -# Flux pairs: C5H5O(2020), C5H5O(1347); - -# Reaction 328 -chebyshev_reaction('C5H5O(2020) (+ M) <=> C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.32500e+00, 1.32300e+00, -1.96800e-01, -5.89400e-03], - [ 2.87600e+00, 8.81700e-01, 4.38000e-02, -2.81000e-02], - [-5.63400e-01, 2.53500e-01, 1.29800e-02, 4.92300e-03], - [-2.25700e-01, 1.09300e-01, -1.08500e-02, 1.73500e-03], - [-1.14200e-01, 6.33400e-02, -6.68500e-03, -8.70700e-04], - [-6.09700e-02, 3.28400e-02, -8.74600e-04, -1.09800e-03]]) -# Reaction index: Chemkin #329; RMG #13565 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2020); - -# Reaction 329 -chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.07800e+01, -1.39500e+00, -2.46300e-01, 2.01700e-02], - [ 3.54100e+01, 1.23300e+00, -2.99600e-01, -3.97700e-02], - [-6.69400e-02, 7.73700e-01, 8.04700e-02, -5.67400e-02], - [-4.91600e-01, 9.34900e-02, 1.40600e-01, 3.55400e-02], - [-1.80000e-01, -1.17600e-01, -6.19700e-03, 3.16100e-02], - [ 3.23100e-02, -2.99600e-02, -4.74200e-02, -1.86300e-02]]) -# Reaction index: Chemkin #330; RMG #14431 -# PDep reaction: PDepNetwork #103 -# Flux pairs: O2(16), C6H7O3(1959); C6H7O(1786), C6H7O3(1959); - -# Reaction 330 -chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> C6H7O3(1959) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.19800e+01, 6.37500e-01, -1.37100e-01, 2.47000e-03], - [-8.33700e-01, 8.45900e-01, -9.87100e-02, -3.48800e-02], - [-3.91500e-01, 3.15000e-01, 4.59700e-02, -3.17900e-02], - [-1.57800e-01, 7.33500e-02, 5.32400e-02, -3.99500e-03], - [-5.50800e-02, -2.23100e-03, 2.70200e-02, 7.51300e-03], - [-8.86900e-03, -2.34400e-02, 9.42400e-03, 7.72100e-03]]) -# Reaction index: Chemkin #331; RMG #15453 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C6H7O(1325); C3H6(177), C2H4(103); - -# Reaction 331 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.79300e+00, -1.31900e+00, -4.63600e-01, -3.12800e-02], - [ 1.31800e+01, 9.19800e-01, 2.44900e-01, -4.03500e-02], - [ 7.00800e-01, 1.56100e-01, 7.21600e-02, 1.34600e-02], - [ 1.15800e-01, 1.11000e-01, 3.18800e-02, -3.11100e-03], - [-1.38200e-02, 3.23800e-02, 2.82800e-02, 9.15500e-03], - [-3.79100e-02, -2.24400e-02, 7.21900e-03, 1.10400e-02]]) -# Reaction index: Chemkin #332; RMG #15454 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C8H10O(1422); C3H6(177), H_rad(19); - -# Reaction 332 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.04300e+01, -1.66400e+00, -9.14000e-03, -2.97200e-02], - [ 1.44200e+01, 8.76500e-01, -1.22700e-01, 6.11400e-02], - [ 6.93300e-01, 3.44300e-01, -1.10800e-01, -2.17700e-02], - [ 1.03900e-01, 1.61500e-01, 2.14100e-02, -4.47100e-02], - [-2.49400e-03, 4.61900e-02, 5.98500e-02, -1.47700e-02], - [-2.60600e-02, -9.18900e-03, 2.77900e-02, 4.97300e-03]]) -# Reaction index: Chemkin #333; RMG #15921 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), PB10(22); - -# Reaction 333 -chebyshev_reaction('C8H13O(1583) (+ M) <=> PB10(22) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.73300e+00, 1.41900e+00, -3.41400e-01, 1.74200e-02], - [-7.17400e-01, 1.25600e+00, -5.06600e-02, -6.49300e-02], - [-6.79600e-01, 5.38600e-01, 5.01200e-02, -1.48800e-02], - [-4.04200e-01, 2.39500e-01, 4.23200e-02, -1.33000e-03], - [-2.04600e-01, 7.50300e-02, 3.47800e-02, -1.69100e-03], - [-8.32600e-02, -1.71900e-03, 2.29600e-02, -3.60000e-05]]) -# Reaction index: Chemkin #334; RMG #15986 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), 2BF(1); - -# Reaction 334 -chebyshev_reaction('C8H13O(1583) (+ M) <=> H_rad(19) + 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.13500e+00, -1.60600e-01, -3.78700e-01, 6.11400e-03], - [ 2.67200e+00, 1.35400e+00, 4.65300e-02, -6.27400e-02], - [-1.95900e-01, 5.01900e-01, 1.03600e-01, -1.21400e-02], - [-2.02800e-01, 1.54000e-01, 7.09000e-02, 2.89300e-03], - [-1.47300e-01, 1.83700e-03, 3.72900e-02, 7.82500e-03], - [-8.34900e-02, -3.96700e-02, 1.12600e-02, 7.81100e-03]]) -# Reaction index: Chemkin #335; RMG #15868 -# PDep reaction: PDepNetwork #116 -# Flux pairs: 2BF(1), C8H12O(1300); H_rad(19), H_rad(19); - -# Reaction 335 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.23700e+01, -4.74200e-01, -2.26400e-01, -5.32400e-02], - [ 1.96900e+01, 4.05100e-01, 1.61900e-01, 1.09500e-02], - [-1.22600e+00, 7.24800e-02, 5.74800e-02, 3.01500e-02], - [-4.48000e-01, 3.44500e-03, 9.65500e-03, 1.09100e-02], - [-1.76600e-01, -1.30600e-02, -6.49700e-03, -9.15700e-04], - [-7.01700e-02, -1.19500e-02, -7.77700e-03, -3.58900e-03]]) -# Reaction index: Chemkin #336; RMG #15900 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1300); - -# Reaction 336 -chebyshev_reaction('C8H13O(1583) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.51600e+01, 1.54500e+00, -2.11300e-01, -4.38000e-02], - [ 1.93900e+01, 4.05400e-01, 1.61200e-01, 1.03100e-02], - [-1.38900e+00, 6.22800e-02, 4.91700e-02, 2.46700e-02], - [-4.99500e-01, -4.21600e-03, 4.18400e-03, 7.67700e-03], - [-1.87100e-01, -1.19400e-02, -5.53200e-03, -2.98200e-04], - [-6.62400e-02, -7.23900e-03, -4.47300e-03, -1.75700e-03]]) -# Reaction index: Chemkin #337; RMG #17094 -# PDep reaction: PDepNetwork #189 -# Flux pairs: C6H7O(1912), C6H7O(1325); - -# Reaction 337 -chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.30400e+00, 6.06200e-01, -1.35500e-01, 5.41800e-03], - [ 4.17600e+00, 9.94600e-01, -1.84900e-01, -7.30200e-03], - [ 3.81100e-02, 5.76800e-01, -5.17600e-02, -2.35500e-02], - [-3.73800e-01, 2.52600e-01, 1.44000e-02, -1.56000e-02], - [-2.10000e-01, 8.19000e-02, 2.26000e-02, -2.59000e-03], - [-5.10700e-02, 1.12000e-02, 1.38700e-02, 2.85000e-03]]) -# Reaction index: Chemkin #338; RMG #17095 -# PDep reaction: PDepNetwork #189 -# Flux pairs: C6H7O(1912), C6H7O(1785); - -# Reaction 338 -chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1785) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.00000e-01, 5.82800e-01, -1.30700e-01, 5.07700e-03], - [ 5.01500e+00, 9.63500e-01, -1.81000e-01, -6.63800e-03], - [ 3.61900e-01, 5.69400e-01, -5.43500e-02, -2.25400e-02], - [-2.61200e-01, 2.56100e-01, 1.16300e-02, -1.57100e-02], - [-2.31200e-01, 8.63200e-02, 2.18700e-02, -3.19200e-03], - [-9.60900e-02, 1.40000e-02, 1.41200e-02, 2.55600e-03]]) -# Reaction index: Chemkin #339; RMG #17086 -# PDep reaction: PDepNetwork #189 -# Flux pairs: C6H7O(1912), C6H7O(1786); - -# Reaction 339 -chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.46600e+00, 2.08500e+00, -2.97500e-02, 1.94800e-03], - [ 1.15600e-01, 1.65400e-01, -4.95400e-02, 5.90600e-03], - [-2.70500e-01, 1.32800e-01, -3.79300e-02, 3.45000e-03], - [-1.45900e-01, 9.20300e-02, -2.37000e-02, 9.27000e-04], - [-4.79000e-02, 5.44700e-02, -1.17000e-02, -8.69600e-04], - [-7.78300e-03, 2.75600e-02, -3.93900e-03, -1.48500e-03]]) -# Reaction index: Chemkin #340; RMG #7687 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), P3-2(60); PB8(20), PC4H9(264); - -# Reaction 340 -chebyshev_reaction('PB8(20) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.66400e-01, 4.14500e-01, -7.47200e-02, -2.19600e-04], - [ 9.22000e+00, 6.77300e-01, -1.01900e-01, -7.27800e-03], - [-4.08600e-01, 3.75800e-01, -2.12900e-02, -1.28600e-02], - [-2.33000e-01, 1.46600e-01, 1.95100e-02, -8.06600e-03], - [-1.26800e-01, 4.66600e-02, 2.03400e-02, -1.34800e-03], - [-7.18000e-02, 1.66100e-02, 1.17700e-02, 9.19500e-04]]) -# Reaction index: Chemkin #341; RMG #8928 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), P3-2(60); PB9(21), PC4H9(264); - -# Reaction 341 -chebyshev_reaction('PB9(21) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.18400e+00, -6.06900e-01, -1.26200e-01, 3.01400e-02], - [ 9.93800e+00, 1.56000e+00, -5.96900e-02, -1.31500e-02], - [-3.05600e-01, 5.66400e-01, 1.04400e-02, -3.17500e-02], - [-3.19900e-01, 2.18700e-01, 3.40000e-02, -1.53900e-02], - [-1.83200e-01, 9.70000e-02, 3.37100e-02, -2.02900e-04], - [-8.23300e-02, 1.64100e-02, 1.71300e-02, 3.46300e-03]]) -# Reaction index: Chemkin #342; RMG #12320 -# PDep reaction: PDepNetwork #114 -# Flux pairs: 2BF(1), P3-2(60); H_rad(19), PC4H9(264); - -# Reaction 342 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.31700e+00, -1.22400e+00, -1.17200e-01, -1.25900e-03], - [ 3.06900e+00, 9.34800e-01, -5.59200e-02, -2.51700e-02], - [ 8.11600e-02, 2.04500e-01, 6.34700e-02, -9.71700e-03], - [-5.88200e-02, -2.04400e-02, 4.17700e-02, 7.15400e-03], - [-7.16500e-04, 8.96300e-04, 1.11600e-02, 5.71200e-03], - [-1.30900e-02, 1.86400e-02, 5.10700e-03, 2.11600e-03]]) -# Reaction index: Chemkin #343; RMG #13152 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), P3-2(60); C8H13O(1572), PC4H9(264); - -# Reaction 343 -chebyshev_reaction('C8H13O(1572) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.69700e-01, -7.74400e-01, -3.44100e-01, -2.91300e-02], - [ 5.58500e+00, 1.84400e+00, 6.43500e-02, -1.82900e-03], - [-4.91900e-01, 4.88900e-01, 4.11200e-02, -1.53200e-02], - [-3.17600e-01, 1.45600e-01, 4.41400e-02, -6.57800e-03], - [-1.15100e-01, 5.33100e-02, 3.91400e-02, 4.39800e-03], - [-5.30900e-02, -4.39200e-03, 1.82300e-02, 5.32500e-03]]) -# Reaction index: Chemkin #344; RMG #1023 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), NC3H7O2H(179); hydroperoxyl(17), O2(16); - -# Reaction 344 -reaction('hydroperoxyl(17) + NC3H7O2(178) <=> O2(16) + NC3H7O2H(179)', [1.750000e+10, 0.0, -3.275]) -# Reaction index: Chemkin #345; RMG #9410 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_2(6), 2BF(1); -# Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -36.0 to -36.0 kJ/mol. - -# Reaction 345 -reaction('NC3H7O2H(179) + 2BF_radical_2(6) <=> NC3H7O2(178) + 2BF(1)', [2.510000e-11, 6.77, -8.6]) -# Reaction index: Chemkin #346; RMG #9411 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_1(4), 2BF(1); -# Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -36.0 to -36.0 kJ/mol. - -# Reaction 346 -reaction('NC3H7O2H(179) + 2BF_radical_1(4) <=> NC3H7O2(178) + 2BF(1)', [2.510000e-11, 6.77, -8.6]) -# Reaction index: Chemkin #347; RMG #9412 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_3(8), 2BF(1); -# Estimated using template [ROOH_pri;C_rad/H/OneDeC] for rate rule [ROOH_pri;C_rad/H/CdCs] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 347 -reaction('NC3H7O2H(179) + 2BF_radical_3(8) <=> NC3H7O2(178) + 2BF(1)', [1.730000e-10, 6.3, -2.14]) -# Reaction index: Chemkin #348; RMG #9413 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_0(2), 2BF(1); -# Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -36.0 to -36.0 kJ/mol. - -# Reaction 348 -reaction('NC3H7O2H(179) + 2BF_radical_0(2) <=> NC3H7O2(178) + 2BF(1)', [2.510000e-11, 6.77, -8.6]) -# Reaction index: Chemkin #349; RMG #9414 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(10), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 349 -reaction('NC3H7O2H(179) + C8H11O(10) <=> NC3H7O2(178) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #350; RMG #9415 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(12), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 350 -reaction('NC3H7O2H(179) + C8H11O(12) <=> NC3H7O2(178) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #351; RMG #9416 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(14), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/NonDeO] -# Euclidian distance = 1.4142135623730951 -# family: H_Abstraction - -# Reaction 351 -reaction('NC3H7O2H(179) + C8H11O(14) <=> NC3H7O2(178) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #352; RMG #10332 -# Template reaction: H_Abstraction -# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_2(6); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 352 -reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_2(6)', [2.163867e-03, 4.29, 7.536]) -# Reaction index: Chemkin #353; RMG #10333 -# Template reaction: H_Abstraction -# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_1(4); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 353 -reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_1(4)', [2.163867e-03, 4.29, 7.536]) -# Reaction index: Chemkin #354; RMG #10334 -# Template reaction: H_Abstraction -# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 354 -reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_3(8)', [1.806000e-03, 4.34, 3.5]) -# Reaction index: Chemkin #355; RMG #10335 -# Template reaction: H_Abstraction -# Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_0(2); -# Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 355 -reaction('C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_0(2)', [1.630301e-04, 4.81, 8.49]) -# Reaction index: Chemkin #356; RMG #10336 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(10), 2BF(1); -# Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 356 -reaction('NC3H7O2H(179) + C8H11O(10) <=> C3H6OOH1-3(195) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) -# Reaction index: Chemkin #357; RMG #10337 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(12), 2BF(1); -# Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 357 -reaction('NC3H7O2H(179) + C8H11O(12) <=> C3H6OOH1-3(195) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) -# Reaction index: Chemkin #358; RMG #10338 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(14), 2BF(1); -# Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 358 -reaction('NC3H7O2H(179) + C8H11O(14) <=> C3H6OOH1-3(195) + 2BF(1)', [9.330000e-05, 4.87, 3.5]) -# Reaction index: Chemkin #359; RMG #16279 -# PDep reaction: PDepNetwork #50 -# Flux pairs: hydroperoxyl(17), NC3H7O2H(179); NC3H7(175), NC3H7O2H(179); - -# Reaction 359 -chebyshev_reaction('hydroperoxyl(17) + NC3H7(175) (+ M) <=> NC3H7O2H(179) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.10900e+01, 1.33000e-01, -3.57900e-02, 2.56500e-03], - [ 1.71200e-01, 2.48900e-01, -6.51800e-02, 3.86000e-03], - [-8.57300e-02, 2.03500e-01, -4.86200e-02, 8.18600e-04], - [-1.00100e-01, 1.43900e-01, -2.82000e-02, -2.26700e-03], - [-7.24200e-02, 8.58500e-02, -1.04300e-02, -3.90200e-03], - [-4.16200e-02, 4.05700e-02, 9.05200e-04, -3.67100e-03]]) -# Reaction index: Chemkin #360; RMG #16280 -# PDep reaction: PDepNetwork #50 -# Flux pairs: NC3H7(175), NC3H7O2(178); hydroperoxyl(17), H_rad(19); - -# Reaction 360 -chebyshev_reaction('hydroperoxyl(17) + NC3H7(175) (+ M) <=> H_rad(19) + NC3H7O2(178) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.00500e+00, -1.56900e+00, -7.46300e-02, 1.33000e-03], - [ 7.31700e+00, 7.37400e-01, -1.07000e-01, -6.02100e-03], - [ 6.06600e-01, 4.56200e-01, -2.39600e-02, -1.77800e-02], - [-9.06800e-04, 1.87000e-01, 3.28600e-02, -1.66600e-02], - [-7.66300e-02, 2.55000e-02, 4.15800e-02, -5.37100e-03], - [-4.70200e-02, -3.20100e-02, 2.30600e-02, 4.23600e-03]]) -# Reaction index: Chemkin #361; RMG #16281 -# PDep reaction: PDepNetwork #50 -# Flux pairs: NC3H7(175), C3H6OOH1-3(195); hydroperoxyl(17), H_rad(19); - -# Reaction 361 -chebyshev_reaction('hydroperoxyl(17) + NC3H7(175) (+ M) <=> H_rad(19) + C3H6OOH1-3(195) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.47800e+00, -1.38600e+00, -1.16200e-01, 1.18600e-02], - [ 1.16200e+01, 8.76900e-01, -8.42500e-02, -2.22700e-02], - [ 3.26400e-01, 3.87300e-01, 4.71300e-02, -3.10700e-02], - [-1.81700e-02, 8.44100e-02, 6.61200e-02, -6.74600e-03], - [-5.39800e-02, -2.52600e-02, 3.16800e-02, 1.03700e-02], - [-3.32300e-02, -3.80600e-02, 2.07300e-03, 1.05300e-02]]) -# Reaction index: Chemkin #362; RMG #16678 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), 2BF(1); - -# Reaction 362 -chebyshev_reaction('C8H12O(1363) (+ M) <=> 2BF(1) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.36900e+01, 6.90300e-01, -6.76300e-02, 7.50500e-03], - [ 1.52800e+01, 1.04300e+00, -5.61500e-02, -8.77400e-04], - [-1.21400e+00, 4.27600e-01, 3.64500e-02, -6.51300e-03], - [-5.66500e-01, 2.72500e-02, 3.87100e-02, 4.79300e-03], - [-1.64200e-01, -7.57000e-02, 5.02200e-04, 9.06200e-03], - [-7.48700e-03, -3.99600e-02, -1.71200e-02, 3.57700e-03]]) -# Reaction index: Chemkin #363; RMG #9082 -# PDep reaction: PDepNetwork #74 -# Flux pairs: NC3H7(175), C8H12O(1363); C5H5O(1326), C8H12O(1363); - -# Reaction 363 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.90700e-01, -9.75100e-01, -1.10600e-01, 1.55700e-02], - [ 5.18100e+00, 1.32000e+00, -6.15400e-02, 1.85100e-03], - [-3.12100e-01, 2.88300e-01, 3.94600e-02, 6.08200e-03], - [-3.42000e-01, -8.88200e-02, -1.56700e-02, 1.48400e-02], - [-1.07200e-01, -3.41400e-02, -4.63000e-02, 9.43200e-05], - [-1.40300e-02, 4.40500e-02, -1.95100e-02, -9.20800e-03]]) -# Reaction index: Chemkin #364; RMG #9380 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), C8H12O(1363); - -# Reaction 364 -chebyshev_reaction('C8H12O(1334) (+ M) <=> C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.12000e+00, 5.95000e-01, -1.43500e-01, -1.14400e-02], - [ 1.31800e+01, 9.87500e-01, -2.01100e-01, -1.84700e-02], - [ 1.52700e-01, 5.38300e-01, -3.30500e-02, -3.77500e-03], - [-8.85900e-02, 1.41800e-01, 6.83200e-02, 1.30600e-02], - [-1.44900e-01, -3.30900e-02, 5.79900e-02, 1.69000e-02], - [-1.10400e-01, -2.81000e-02, 3.10900e-03, 5.86100e-03]]) -# Reaction index: Chemkin #365; RMG #9527 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), C8H12O(1363); - -# Reaction 365 -chebyshev_reaction('C8H12O(1300) (+ M) <=> C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.65600e+00, 2.11400e+00, -4.29500e-02, 8.90100e-03], - [ 1.53200e+00, 2.10300e-01, -7.69000e-02, 1.47300e-02], - [-1.54700e-01, 1.66100e-01, -5.46800e-02, 7.47800e-03], - [-9.64000e-02, 1.12900e-01, -2.96200e-02, 2.54800e-04], - [-6.09900e-02, 6.71600e-02, -1.06000e-02, -3.83400e-03], - [-3.69500e-02, 3.65100e-02, -6.55400e-04, -4.39700e-03]]) -# Reaction index: Chemkin #366; RMG #10839 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), C8H12O(1363); - -# Reaction 366 -chebyshev_reaction('C8H12O(1732) (+ M) <=> C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.63200e+00, 1.67900e+00, -2.86600e-01, -2.69400e-02], - [ 1.45600e-01, 7.84000e-01, 4.57800e-02, 8.18600e-03], - [-1.12200e-01, 2.12900e-01, -3.31100e-02, 2.79900e-02], - [-1.19300e-01, 1.03700e-01, -2.15900e-02, -3.70300e-03], - [-7.14600e-02, 7.69100e-02, 1.19700e-02, -1.06100e-02], - [-4.72800e-02, 3.75800e-02, 1.51300e-02, -3.37200e-03]]) -# Reaction index: Chemkin #367; RMG #11497 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), C8H12O(1363); - -# Reaction 367 -chebyshev_reaction('C8H12O(1825) (+ M) <=> C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.77400e+00, 3.53700e-01, -2.14300e-01, -4.40100e-02], - [ 7.09300e+00, 1.05700e+00, -3.44300e-02, 2.57400e-02], - [-5.11200e-01, 4.79200e-01, -4.55600e-03, -5.96000e-03], - [-2.84100e-01, 1.61200e-01, 3.45900e-02, -4.63400e-03], - [-1.45300e-01, 2.88700e-02, 1.83200e-02, 4.29200e-03], - [-7.53800e-02, 9.59800e-03, 2.95500e-03, 6.32700e-03]]) -# Reaction index: Chemkin #368; RMG #12077 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), C8H12O(1363); - -# Reaction 368 -chebyshev_reaction('C8H12O(1354) (+ M) <=> C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.19500e+00, 2.08700e+00, -3.36900e-02, 7.30700e-03], - [ 1.32000e+00, 1.63100e-01, -6.20000e-02, 1.28100e-02], - [-1.30600e-01, 1.35200e-01, -4.81000e-02, 8.23000e-03], - [-7.75500e-02, 9.91200e-02, -3.08800e-02, 3.01800e-03], - [-5.19900e-02, 6.46900e-02, -1.56600e-02, -8.85300e-04], - [-3.33400e-02, 3.80700e-02, -5.38200e-03, -2.66400e-03]]) -# Reaction index: Chemkin #369; RMG #16684 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), C8H12O(1339); - -# Reaction 369 -chebyshev_reaction('C8H12O(1363) (+ M) <=> C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.18600e+01, 1.95000e-01, -6.18600e-02, 1.32100e-02], - [ 1.53400e+01, 3.56200e-01, -1.07600e-01, 2.09000e-02], - [ 7.41600e-02, 2.73300e-01, -6.96400e-02, 8.74700e-03], - [-1.09800e-01, 1.79100e-01, -3.07500e-02, -1.73500e-03], - [-1.01000e-01, 1.03400e-01, -5.48100e-03, -5.88500e-03], - [-6.55700e-02, 5.55200e-02, 4.50100e-03, -4.74000e-03]]) -# Reaction index: Chemkin #370; RMG #16299 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C5H5O(2020); NC3H7(175), NC3H7(175); - -# Reaction 370 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.67700e+00, -2.04800e+00, -2.22500e-01, -3.29700e-03], - [ 1.23200e+01, 1.01400e+00, 4.48400e-02, 2.11600e-02], - [ 8.94600e-02, 1.62500e-01, -7.26300e-02, 5.68900e-03], - [-2.64100e-01, 9.15100e-02, -1.79800e-02, -3.14900e-02], - [-1.34100e-01, 6.63300e-02, 3.59500e-02, -1.35200e-02], - [-2.55900e-02, 2.61500e-02, 2.21100e-02, 2.68400e-03]]) -# Reaction index: Chemkin #371; RMG #16330 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2020); - -# Reaction 371 -chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.71500e+01, -9.49200e-01, -3.47400e-01, 6.25700e-03], - [ 2.13400e+01, 1.63800e+00, -1.20700e-02, -4.32200e-02], - [-8.95300e-02, 3.42200e-01, 9.07800e-02, 2.72100e-02], - [-3.04600e-01, -6.79200e-02, -1.81800e-02, 1.13300e-03], - [-9.06900e-02, 1.43600e-02, -9.13200e-03, -1.18800e-02], - [-1.79400e-02, 5.77100e-02, 1.04400e-02, -7.01600e-03]]) -# Reaction index: Chemkin #372; RMG #16361 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2020); - -# Reaction 372 -chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.72500e+00, 3.30600e-01, -8.96800e-02, 1.07600e-02], - [ 1.01800e+01, 5.56100e-01, -1.31900e-01, 7.75100e-03], - [ 1.83700e-01, 3.32700e-01, -4.13000e-02, -1.31000e-02], - [-2.28000e-01, 1.38200e-01, 2.06000e-02, -1.92200e-02], - [-1.39200e-01, 4.06300e-02, 3.19200e-02, -1.06700e-02], - [-2.55600e-02, 1.67300e-02, 1.64300e-02, -4.26500e-04]]) -# Reaction index: Chemkin #373; RMG #16392 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2020); - -# Reaction 373 -chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.43800e+00, 6.24700e-02, -2.66600e-01, -3.50900e-02], - [ 5.60700e+00, 9.85400e-01, 1.36800e-02, 2.38600e-02], - [ 3.97400e-01, 2.81400e-01, -3.41600e-02, -7.80400e-03], - [-2.52300e-01, 9.16400e-02, 2.47300e-02, -2.53400e-02], - [-1.48800e-01, 3.39800e-02, 4.11300e-02, -6.55500e-03], - [-3.32800e-02, 1.65500e-02, 1.52100e-02, 4.33100e-03]]) -# Reaction index: Chemkin #374; RMG #16423 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2020); - -# Reaction 374 -chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.76400e+00, -4.75300e-01, -3.45600e-01, -3.15800e-02], - [ 1.77600e+01, 9.94100e-01, 7.57700e-02, 4.80500e-03], - [-1.15100e-01, 2.39900e-01, -4.69400e-03, 3.17600e-02], - [-2.95800e-01, 8.94600e-02, -1.37300e-02, -1.71600e-03], - [-2.15900e-01, 6.27400e-02, 8.87600e-03, -1.39700e-02], - [-8.64900e-02, 3.48300e-02, 1.26800e-02, -5.09500e-03]]) -# Reaction index: Chemkin #375; RMG #16454 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2020); - -# Reaction 375 -chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.49300e+00, 3.01600e-01, -8.50300e-02, 1.13000e-02], - [ 1.23200e+01, 5.12600e-01, -1.28600e-01, 1.01000e-02], - [ 2.34400e-02, 3.18300e-01, -4.75600e-02, -1.00300e-02], - [-2.40500e-01, 1.43000e-01, 1.17900e-02, -1.79000e-02], - [-1.36900e-01, 4.85600e-02, 2.72400e-02, -1.16800e-02], - [-2.50200e-02, 2.00400e-02, 1.63100e-02, -2.08500e-03]]) -# Reaction index: Chemkin #376; RMG #16485 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2020); - -# Reaction 376 -chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.61100e+01, -1.36900e+00, -1.65600e-01, 2.98800e-02], - [ 2.76000e+01, 1.00500e+00, -2.14200e-01, 2.11700e-02], - [ 5.12300e-02, 5.38400e-01, -3.63800e-02, -2.09500e-02], - [-3.30300e-01, 1.94500e-01, 5.14900e-02, -2.46800e-02], - [-2.21300e-01, 5.70400e-02, 4.44700e-02, -6.82200e-03], - [-8.36900e-02, 3.36600e-02, 1.10400e-02, 4.86300e-03]]) -# Reaction index: Chemkin #377; RMG #16583 -# Template reaction: Disproportionation -# Flux pairs: NC3H7O2(178), NC3H7O2H(179); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - -# Reaction 377 -reaction('NC3H7O2(178) + PB8(20) <=> NC3H7O2H(179) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #378; RMG #16586 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 378 -reaction('C3H6OOH1-3(195) + PB8(20) <=> NC3H7O2H(179) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #379; RMG #16587 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); NC3H7O2(178), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 379 -reaction('NC3H7O2(178) + PB9(21) <=> NC3H7O2H(179) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #380; RMG #16590 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 380 -reaction('C3H6OOH1-3(195) + PB9(21) <=> NC3H7O2H(179) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #381; RMG #16591 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); NC3H7O2(178), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 381 -reaction('NC3H7O2(178) + PB10(22) <=> NC3H7O2H(179) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #382; RMG #16594 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 382 -reaction('C3H6OOH1-3(195) + PB10(22) <=> NC3H7O2H(179) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #383; RMG #16601 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 383 -reaction('hydroperoxyl(17) + C3H6OOH1-3(195) <=> O2(16) + NC3H7O2H(179)', [3.062323e+00, 3.295, 9.354]) -# Reaction index: Chemkin #384; RMG #16610 -# PDep reaction: PDepNetwork #177 -# Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), NC3H7O2(178); - -# Reaction 384 -chebyshev_reaction('NC3H7O2H(179) (+ M) <=> H_rad(19) + NC3H7O2(178) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.06100e+01, 2.74300e-01, -6.39400e-02, 3.86800e-03], - [ 2.58400e+01, 4.90700e-01, -1.05700e-01, 2.52300e-03], - [-2.56000e-01, 3.51500e-01, -5.67600e-02, -6.84800e-03], - [-1.92000e-01, 1.97700e-01, -1.10000e-02, -1.16300e-02], - [-1.04200e-01, 8.00000e-02, 1.37000e-02, -9.40700e-03], - [-4.27800e-02, 1.35500e-02, 1.79200e-02, -3.80300e-03]]) -# Reaction index: Chemkin #385; RMG #16611 -# PDep reaction: PDepNetwork #177 -# Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), C3H6OOH1-3(195); - -# Reaction 385 -chebyshev_reaction('NC3H7O2H(179) (+ M) <=> H_rad(19) + C3H6OOH1-3(195) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.65000e+01, 4.98500e-01, -1.16800e-01, 1.32000e-02], - [ 3.09500e+01, 7.38800e-01, -1.13000e-01, -1.50200e-02], - [-4.04500e-01, 3.76700e-01, 5.47500e-03, -3.09700e-02], - [-2.27500e-01, 1.28100e-01, 4.46600e-02, -1.65900e-02], - [-9.51000e-02, 1.28900e-02, 3.37200e-02, 2.90300e-04], - [-2.66400e-02, -2.13700e-02, 1.30400e-02, 6.76400e-03]]) -# Reaction index: Chemkin #386; RMG #16615 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2020); - -# Reaction 386 -chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44400e+01, 2.01400e-01, -7.00600e-02, 1.34100e-02], - [ 2.27200e+01, 3.49500e-01, -1.12800e-01, 1.71100e-02], - [-3.27100e-01, 2.33900e-01, -5.73400e-02, -1.04400e-04], - [-1.56800e-01, 1.23500e-01, -1.12000e-02, -1.05400e-02], - [-7.62600e-02, 5.61400e-02, 8.56000e-03, -1.03100e-02], - [-4.15100e-02, 2.83700e-02, 8.63200e-03, -4.85800e-03]]) -# Reaction index: Chemkin #387; RMG #1015 -# Library reaction: CurranPentane -# Flux pairs: NC3H7(175), NC3H7O(261); hydroperoxyl(17), OH_rad(18); - -# Reaction 387 -reaction('hydroperoxyl(17) + NC3H7(175) <=> OH_rad(18) + NC3H7O(261)', [7.000000e+12, 0.0, -1.0]) -# Reaction index: Chemkin #388; RMG #1046 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7O2(178), O2(16); NC3H7O2(178), NC3H7O(261); - -# Reaction 388 -reaction('NC3H7O2(178) + NC3H7O2(178) => O2(16) + NC3H7O(261) + NC3H7O(261)', [1.400000e+16, -1.61, 1.86]) -# Reaction index: Chemkin #389; RMG #1056 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7(175), NC3H7O(261); - -# Reaction 389 -reaction('NC3H7(175) + NC3H7O2(178) <=> NC3H7O(261) + NC3H7O(261)', [7.000000e+12, 0.0, -1.0]) -# Reaction index: Chemkin #390; RMG #1058 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2H(179), OH_rad(18); NC3H7O2H(179), NC3H7O(261); -# Ea raised from 177.8 to 178.9 kJ/mol to match endothermicity of reaction. - -# Reaction 390 -reaction('NC3H7O2H(179) <=> OH_rad(18) + NC3H7O(261)', [1.500000e+16, 0.0, 42.755]) -# Reaction index: Chemkin #391; RMG #16681 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), C8H12O(1331); - -# Reaction 391 -chebyshev_reaction('C8H12O(1363) (+ M) <=> C8H12O(1331) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.83000e+01, 1.53800e+00, -3.23000e-01, -2.66400e-02], - [ 2.41800e+01, 1.18200e+00, 1.65700e-01, 3.58800e-02], - [-2.30400e-01, 1.23000e-01, -5.16800e-02, 2.91300e-02], - [-1.86300e-01, 4.70900e-02, -4.90700e-02, -1.61600e-02], - [-5.67700e-02, 5.94000e-02, 3.95700e-04, -1.85200e-02], - [-1.52100e-02, 4.09100e-02, 1.42500e-02, -5.47500e-03]]) -# Reaction index: Chemkin #392; RMG #16683 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), C8H12O(1531); - -# Reaction 392 -chebyshev_reaction('C8H12O(1363) (+ M) <=> C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.09200e+01, 2.12500e+00, -4.53900e-02, 9.00200e-03], - [ 1.72600e+01, 2.31400e-01, -8.09200e-02, 1.47100e-02], - [ 1.28000e-01, 1.81400e-01, -5.66700e-02, 6.97900e-03], - [-3.83200e-02, 1.21700e-01, -2.95600e-02, -5.88500e-04], - [-6.03200e-02, 7.09600e-02, -9.32900e-03, -4.66900e-03], - [-3.81900e-02, 3.74300e-02, 8.67500e-04, -4.93200e-03]]) -# Reaction index: Chemkin #393; RMG #16685 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(1347); - -# Reaction 393 -chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.59900e+01, 2.64900e-01, -8.23400e-02, 1.31600e-02], - [ 2.45500e+01, 4.50800e-01, -1.25700e-01, 1.34200e-02], - [ 2.36900e-02, 2.83600e-01, -5.10300e-02, -6.97400e-03], - [-7.25500e-02, 1.33800e-01, 4.11300e-03, -1.59700e-02], - [-6.09400e-02, 5.21400e-02, 2.05100e-02, -1.15500e-02], - [-3.91500e-02, 2.54400e-02, 1.32100e-02, -3.18600e-03]]) -# Reaction index: Chemkin #394; RMG #16686 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), C2H5(127); C8H12O(1363), C6H7O(1325); - -# Reaction 394 -chebyshev_reaction('C8H12O(1363) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.11800e+01, -7.42900e-01, -1.60900e-01, 2.22800e-02], - [ 2.01200e+01, 1.29900e+00, -1.87300e-02, -8.63100e-03], - [-3.14800e-01, 1.51300e-01, 3.06500e-02, 1.80900e-02], - [-2.92300e-01, -6.08300e-02, -5.21400e-02, 1.06400e-02], - [-1.00000e-01, 3.16700e-02, -3.84500e-02, -1.29900e-02], - [-2.85500e-02, 5.98100e-02, 3.30800e-03, -1.12900e-02]]) -# Reaction index: Chemkin #395; RMG #16688 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_2(6); - -# Reaction 395 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.68000e+01, -4.06700e-01, -2.20300e-01, 1.72600e-02], - [ 2.29300e+01, 1.13200e+00, 5.58000e-02, -6.96600e-03], - [-4.22500e-02, 1.16300e-01, -2.77400e-02, 2.92700e-02], - [-1.57100e-01, 2.37000e-02, -6.05400e-02, -1.14300e-02], - [-7.17400e-02, 6.83000e-02, -3.91600e-03, -2.06500e-02], - [-3.37800e-02, 5.09900e-02, 1.95900e-02, -5.21600e-03]]) -# Reaction index: Chemkin #396; RMG #16689 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_1(4); - -# Reaction 396 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.66900e+01, -4.52600e-01, -2.14400e-01, 1.96500e-02], - [ 2.25200e+01, 1.16800e+00, 4.67800e-02, -1.01300e-02], - [-8.45100e-02, 1.15800e-01, -1.87000e-02, 2.90600e-02], - [-1.75400e-01, 1.39300e-02, -6.23400e-02, -8.22400e-03], - [-7.50400e-02, 6.69900e-02, -8.31500e-03, -2.07600e-02], - [-3.33700e-02, 5.31900e-02, 1.89400e-02, -6.22100e-03]]) -# Reaction index: Chemkin #397; RMG #16690 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_3(8); - -# Reaction 397 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.27200e+01, -8.18400e-01, -1.40000e-01, 1.91200e-02], - [ 1.98600e+01, 1.35900e+00, -4.64900e-02, -3.54600e-03], - [-1.65400e-01, 2.06300e-01, 3.50700e-02, 1.16000e-02], - [-2.52900e-01, -7.36000e-02, -4.10900e-02, 1.21200e-02], - [-7.73000e-02, 1.95200e-02, -4.34800e-02, -9.59400e-03], - [-1.71900e-02, 6.43200e-02, -1.93000e-03, -1.21200e-02]]) -# Reaction index: Chemkin #398; RMG #16691 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_0(2); - -# Reaction 398 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.73100e+01, -3.46600e-01, -2.25600e-01, 1.34400e-02], - [ 2.32600e+01, 1.09000e+00, 6.34200e-02, -1.48000e-03], - [-3.90900e-02, 1.18700e-01, -3.89600e-02, 2.81500e-02], - [-1.50400e-01, 3.62800e-02, -5.69700e-02, -1.55700e-02], - [-7.28300e-02, 6.99000e-02, 2.02800e-03, -2.02000e-02], - [-3.63500e-02, 4.80200e-02, 2.03700e-02, -3.92700e-03]]) -# Reaction index: Chemkin #399; RMG #16692 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(10); - -# Reaction 399 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.68300e+01, 2.51900e-01, -1.42300e-01, -3.77200e-04], - [ 2.83200e+01, 5.73500e-01, -8.43600e-02, 3.07200e-02], - [-3.44000e-01, 2.84200e-01, -3.12400e-02, -1.12300e-02], - [-4.58600e-02, 7.33200e-02, -2.77500e-03, -2.72500e-02], - [-9.19000e-02, 5.23800e-02, 3.00000e-02, -7.48500e-03], - [-6.18500e-02, 3.01000e-02, 1.37000e-02, 1.04900e-03]]) -# Reaction index: Chemkin #400; RMG #16693 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(12); - -# Reaction 400 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.06900e+01, 3.20500e-01, -1.00900e-01, 1.76800e-02], - [ 2.74700e+01, 4.97100e-01, -1.27300e-01, 8.14600e-03], - [-2.40000e-01, 2.87400e-01, -3.83400e-02, -1.32600e-02], - [-1.22400e-01, 1.19200e-01, 1.74900e-02, -1.86900e-02], - [-7.51600e-02, 4.44600e-02, 2.44800e-02, -9.82400e-03], - [-4.80700e-02, 2.60600e-02, 1.14500e-02, -8.37300e-04]]) -# Reaction index: Chemkin #401; RMG #16694 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(14); - -# Reaction 401 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.51400e+01, 1.89000e-01, -1.81700e-01, -2.05000e-02], - [ 2.84500e+01, 6.16400e-01, -5.63600e-02, 4.42600e-02], - [-2.90300e-01, 2.95500e-01, -2.37500e-02, -6.93000e-03], - [-3.47100e-02, 7.64200e-02, -1.00500e-03, -2.58000e-02], - [-9.12100e-02, 4.89200e-02, 2.75500e-02, -8.73400e-03], - [-6.21000e-02, 2.63800e-02, 1.13000e-02, -1.89800e-04]]) -# Reaction index: Chemkin #402; RMG #264 -# Library reaction: CurranPentane -# Flux pairs: R1_44(40), CH2O(86); O2(16), OH_rad(18); - -# Reaction 402 -reaction('O2(16) + R1_44(40) <=> OH_rad(18) + CH2O(86)', [2.641000e+00, 3.283, 8.105]) -# Reaction index: Chemkin #403; RMG #415 -# Library reaction: CurranPentane -# Flux pairs: C2H4(103), CH2O(86); OH_rad(18), R1_44(40); - -# Reaction 403 -pdep_arrhenius('OH_rad(18) + C2H4(103) <=> CH2O(86) + R1_44(40)', - [(0.01, 'atm'), 5.350000e+00, 2.92, -1.733], - [(0.025, 'atm'), 3.190000e+01, 2.71, -1.172], - [(0.1, 'atm'), 5.550000e+02, 2.36, -0.181], - [(1.0, 'atm'), 1.780000e+05, 1.68, 2.06], - [(10.0, 'atm'), 2.370000e+09, 0.56, 6.007], - [(100.0, 'atm'), 2.760000e+13, -0.5, 11.455]) -# Reaction index: Chemkin #404; RMG #705 -# Library reaction: CurranPentane -# Flux pairs: C3H6OOH1-3(195), OH_rad(18); C3H6OOH1-3(195), CH2O(86); C3H6OOH1-3(195), C2H4(103); - -# Reaction 404 -reaction('C3H6OOH1-3(195) => OH_rad(18) + CH2O(86) + C2H4(103)', [2.890000e+09, 1.3, 26.7]) -# Reaction index: Chemkin #405; RMG #1060 -# Library reaction: CurranPentane -# Flux pairs: CH2O(86), NC3H7O(261); C2H5(127), NC3H7O(261); - -# Reaction 405 -reaction('CH2O(86) + C2H5(127) <=> NC3H7O(261)', [1.000000e+11, 0.0, 3.496]) -# Reaction index: Chemkin #406; RMG #4292 -# Library reaction: JetSurF2.0 -# Flux pairs: C2H5(127), CH2O(86); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), R1_44(40); - -# Reaction 406 -reaction('hydroperoxyl(17) + C2H5(127) <=> OH_rad(18) + CH2O(86) + R1_44(40)', [2.400000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #407; RMG #4318 -# Library reaction: JetSurF2.0 -# Flux pairs: NC3H7(175), C2H5(127); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); - -# Reaction 407 -reaction('hydroperoxyl(17) + NC3H7(175) <=> OH_rad(18) + CH2O(86) + C2H5(127)', [2.400000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #408; RMG #4349 -# Library reaction: JetSurF2.0 -# Flux pairs: PC4H9(264), NC3H7(175); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); - -# Reaction 408 -reaction('hydroperoxyl(17) + PC4H9(264) <=> OH_rad(18) + CH2O(86) + NC3H7(175)', [2.400000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #409; RMG #17038 -# PDep reaction: PDepNetwork #185 -# Flux pairs: 2BF(1), C8H12O(1334); OH_rad(18), OH_rad(18); - -# Reaction 409 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1334) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.17800e+01, -6.10900e-04, -4.26100e-04, -2.40300e-04], - [ 2.55700e+01, -4.62500e-04, -3.22500e-04, -1.81800e-04], - [ 1.57300e-01, -1.43200e-04, -9.97900e-05, -5.62200e-05], - [-1.85500e-02, -1.39100e-05, -9.67800e-06, -5.43500e-06], - [-3.22500e-02, 2.68400e-05, 1.87200e-05, 1.05600e-05], - [-1.89900e-02, 2.96400e-05, 2.06600e-05, 1.16400e-05]]) -# Reaction index: Chemkin #410; RMG #17039 -# PDep reaction: PDepNetwork #185 -# Flux pairs: 2BF(1), C8H12O(1300); OH_rad(18), OH_rad(18); - -# Reaction 410 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.12800e+01, -8.56500e-03, -5.62300e-03, -3.01100e-03], - [ 2.56800e+01, -7.42200e-03, -5.42700e-03, -3.07800e-03], - [ 2.96700e-01, -2.78300e-03, -1.93500e-03, -1.12200e-03], - [ 5.48500e-02, 2.12000e-03, 1.46600e-03, 8.14600e-04], - [-1.27800e-02, 3.37200e-03, 2.31400e-03, 1.27900e-03], - [-8.03800e-03, 2.13200e-03, 1.47100e-03, 8.06200e-04]]) -# Reaction index: Chemkin #411; RMG #17040 -# PDep reaction: PDepNetwork #185 -# Flux pairs: 2BF(1), C8H12O(1363); OH_rad(18), OH_rad(18); - -# Reaction 411 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1363) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.97700e+01, -5.30600e-04, -3.70100e-04, -2.08800e-04], - [ 3.78500e+01, -4.16500e-04, -2.90400e-04, -1.63800e-04], - [ 6.41900e-01, -1.22300e-04, -8.52300e-05, -4.80300e-05], - [ 1.14000e-01, -6.51500e-06, -4.52900e-06, -2.53800e-06], - [ 2.05900e-03, 2.49700e-05, 1.74100e-05, 9.81800e-06], - [-8.86300e-03, 2.39200e-05, 1.66700e-05, 9.39500e-06]]) -# Reaction index: Chemkin #412; RMG #17041 -# PDep reaction: PDepNetwork #185 -# Flux pairs: 2BF(1), C8H12O(1339); OH_rad(18), OH_rad(18); - -# Reaction 412 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> OH_rad(18) + C8H12O(1339) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.76900e+01, -4.84200e-04, -3.37700e-04, -1.90500e-04], - [ 5.29500e+01, -3.76400e-04, -2.62500e-04, -1.48000e-04], - [ 5.63000e-01, -1.06500e-04, -7.42800e-05, -4.18600e-05], - [ 1.07600e-01, -3.40000e-06, -2.36000e-06, -1.31900e-06], - [ 8.70100e-03, 2.27400e-05, 1.58600e-05, 8.94400e-06], - [-5.06100e-03, 2.07000e-05, 1.44300e-05, 8.13600e-06]]) -# Reaction index: Chemkin #413; RMG #113859 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), 2BF_radical_3(8); C6H6O(1445), 2BF_radical_3(8); - -# Reaction 413 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.10800e+00, 2.43400e-01, -6.42600e-02, 2.37700e-03], - [ 1.18400e+00, 4.36400e-01, -1.09400e-01, 1.32000e-03], - [-5.43100e-02, 3.12200e-01, -6.44400e-02, -5.68500e-03], - [-9.79900e-02, 1.74200e-01, -1.96200e-02, -1.00200e-02], - [-5.90700e-02, 7.19200e-02, 6.25500e-03, -8.78700e-03], - [-2.62000e-02, 1.96500e-02, 1.19200e-02, -4.26200e-03]]) -# Reaction index: Chemkin #414; RMG #113857 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), 2BF_radical_0(2); C6H6O(1445), 2BF_radical_0(2); - -# Reaction 414 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.72800e+00, -1.11600e+00, -5.33500e-01, -2.87500e-02], - [ 7.07500e+00, 1.28000e+00, 6.10700e-02, -2.26900e-02], - [ 4.94900e-01, 5.65000e-01, -2.28300e-02, -2.23000e-02], - [-4.58000e-02, 3.41200e-01, 2.67700e-02, -1.33500e-02], - [-1.19700e-01, 1.03600e-01, 3.76000e-02, -9.41900e-03], - [-7.71400e-02, -1.29400e-02, 2.65100e-02, -3.37700e-03]]) -# Reaction index: Chemkin #415; RMG #113858 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), 2BF_radical_1(4); C6H6O(1445), 2BF_radical_1(4); - -# Reaction 415 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.87100e+00, -3.78400e-01, -3.70400e-01, -6.49400e-02], - [ 7.45400e+00, 1.02500e+00, 6.23600e-02, 8.78900e-03], - [ 4.35500e-01, 3.66500e-01, -3.54900e-02, 2.60200e-02], - [ 1.30400e-02, 2.49900e-01, -8.54700e-03, -1.08800e-02], - [-1.45100e-01, 1.16200e-01, 2.39900e-02, -1.91900e-02], - [-1.07700e-01, 8.98800e-03, 2.31800e-02, -1.02500e-02]]) -# Reaction index: Chemkin #416; RMG #113856 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), 2BF_radical_2(6); C6H6O(1445), 2BF_radical_2(6); - -# Reaction 416 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.72900e+00, -3.92900e-02, -1.91200e-01, -5.03700e-02], - [ 3.01900e+00, 4.54300e-01, -4.73800e-02, 2.68300e-02], - [ 9.61700e-02, 3.38300e-01, -5.61700e-02, 1.03800e-02], - [-7.36100e-02, 2.50500e-01, -2.63400e-02, -7.69400e-04], - [-9.60800e-02, 1.25000e-01, -1.13500e-02, -1.12500e-02], - [-5.54300e-02, 3.88600e-02, 3.15400e-03, -1.34300e-02]]) -# Reaction index: Chemkin #417; RMG #8557 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C2H5(127); C8H11O(10), C6H6O(1445); - -# Reaction 417 -chebyshev_reaction('C8H11O(10) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.30700e-01, -2.96100e-01, -3.59400e-01, -8.08300e-02], - [ 5.58300e+00, 8.11400e-01, 2.98600e-02, 4.37400e-02], - [ 2.00200e-01, 4.31000e-01, -3.92100e-02, 1.00400e-02], - [-6.41000e-02, 2.49100e-01, -6.40200e-03, -1.21100e-02], - [-8.83200e-02, 8.41200e-02, 1.09400e-02, -2.01500e-02], - [-7.26100e-02, 8.15000e-03, 2.03600e-02, -1.39400e-02]]) -# Reaction index: Chemkin #418; RMG #8698 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C2H5(127); C8H11O(12), C6H6O(1445); - -# Reaction 418 -chebyshev_reaction('C8H11O(12) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.88700e-02, -1.01900e+00, -4.57600e-01, -9.39000e-02], - [ 6.35400e+00, 1.63200e+00, 1.99400e-02, 1.52100e-02], - [ 4.02100e-01, 3.06200e-01, 3.28900e-02, 1.63500e-02], - [-3.01500e-02, 1.67200e-01, -8.20200e-03, 3.21900e-04], - [-2.03400e-01, 1.06800e-01, 9.57100e-03, -1.50900e-02], - [-1.31900e-01, 2.78400e-02, 2.62700e-02, -9.74500e-03]]) -# Reaction index: Chemkin #419; RMG #8836 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C2H5(127); C8H11O(14), C6H6O(1445); - -# Reaction 419 -chebyshev_reaction('C8H11O(14) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.18800e+00, -1.26200e+00, -2.00400e-01, -2.70100e-02], - [ 6.09700e+00, 1.47900e+00, -1.08400e-01, 1.55400e-02], - [ 1.06400e-01, 7.32300e-01, -3.38500e-02, -3.03500e-02], - [-3.63900e-01, 2.40400e-01, 2.62300e-02, -1.79000e-02], - [-2.83500e-01, 4.59900e-02, 2.56300e-02, 4.54600e-03], - [-8.47400e-02, 1.56100e-02, 8.01000e-03, 8.12500e-03]]) -# Reaction index: Chemkin #420; RMG #9858 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H6O(1445); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 420 -reaction('O2(16) + C6H7O(1325) <=> hydroperoxyl(17) + C6H6O(1445)', [4.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #421; RMG #9893 -# PDep reaction: PDepNetwork #90 -# Flux pairs: C6H7O(1325), H_rad(19); C6H7O(1325), C6H6O(1445); - -# Reaction 421 -chebyshev_reaction('C6H7O(1325) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.08800e+00, 2.74300e-01, -9.27700e-02, 1.47900e-02], - [ 1.00300e+01, 3.67700e-01, -8.51900e-02, -6.85500e-03], - [-1.12900e-01, 2.44100e-01, -3.51100e-02, -1.18000e-02], - [-1.49900e-01, 1.90600e-01, -2.56200e-02, -5.41300e-03], - [-1.08500e-01, 1.11800e-01, -3.00300e-03, -7.04300e-03], - [-4.84100e-02, 3.03000e-02, 1.59800e-02, -6.07000e-03]]) -# Reaction index: Chemkin #422; RMG #10060 -# PDep reaction: PDepNetwork #92 -# Flux pairs: C6H7O(1785), H_rad(19); C6H7O(1785), C6H6O(1445); - -# Reaction 422 -chebyshev_reaction('C6H7O(1785) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.25900e+00, 2.73200e-01, -9.44800e-02, 1.62200e-02], - [ 1.10700e+01, 3.69700e-01, -8.99300e-02, -4.17800e-03], - [ 4.81600e-03, 2.43600e-01, -3.67300e-02, -1.15100e-02], - [-9.56100e-02, 1.86100e-01, -2.42600e-02, -6.45600e-03], - [-1.35700e-01, 1.08000e-01, -1.68300e-03, -7.92100e-03], - [-9.20100e-02, 2.99900e-02, 1.61400e-02, -6.52200e-03]]) -# Reaction index: Chemkin #423; RMG #11250 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 423 -reaction('O2(16) + C6H7O(1786) <=> hydroperoxyl(17) + C6H6O(1445)', [4.338000e+13, 0.0, 22.973]) -# Reaction index: Chemkin #424; RMG #11260 -# PDep reaction: PDepNetwork #99 -# Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(1445); - -# Reaction 424 -chebyshev_reaction('C6H7O(1786) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.17400e+00, 1.64500e-01, -4.90500e-02, 3.73700e-03], - [ 1.52500e+01, 3.00100e-01, -8.70600e-02, 5.02900e-03], - [-5.76000e-02, 2.23600e-01, -5.87000e-02, -3.66000e-04], - [-8.24400e-02, 1.30700e-01, -2.64200e-02, -4.86400e-03], - [-4.69000e-02, 5.76900e-02, -4.53900e-03, -5.72200e-03], - [-1.99500e-02, 1.88900e-02, 3.67400e-03, -3.90500e-03]]) -# Reaction index: Chemkin #425; RMG #113855 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), C8H11O(1433); C6H6O(1445), C8H11O(1433); - -# Reaction 425 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.98800e+00, 1.95000e-01, -5.60100e-02, 5.33200e-03], - [ 2.66600e+00, 3.54600e-01, -1.11100e-01, 6.14600e-03], - [-2.17100e-02, 2.97800e-01, -8.59100e-02, -1.65500e-03], - [-1.07500e-01, 2.14300e-01, -4.88100e-02, -9.92400e-03], - [-8.48500e-02, 1.24400e-01, -1.23300e-02, -1.46300e-02], - [-4.56400e-02, 5.17200e-02, 1.11300e-02, -1.31300e-02]]) -# Reaction index: Chemkin #426; RMG #113863 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), C8H11O(1442); C6H6O(1445), C8H11O(1442); - -# Reaction 426 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.77400e+00, 1.35800e-01, -7.82800e-02, -2.10400e-03], - [ 3.84200e+00, 3.32800e-01, -1.09100e-01, 2.84900e-03], - [ 4.01600e-01, 2.97300e-01, -7.73900e-02, 2.99700e-04], - [-4.27700e-02, 2.18500e-01, -4.51500e-02, -7.23700e-03], - [-1.31400e-01, 1.27800e-01, -1.37100e-02, -1.17700e-02], - [-7.81100e-02, 5.41300e-02, 7.77800e-03, -1.14000e-02]]) -# Reaction index: Chemkin #427; RMG #14438 -# PDep reaction: PDepNetwork #103 -# Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); - -# Reaction 427 -chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> hydroperoxyl(17) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.46600e+00, -9.07500e-01, -2.57100e-01, 6.46500e-04], - [ 3.87900e+00, 6.55500e-01, 6.21900e-02, -6.84600e-02], - [ 2.44900e-01, 9.09200e-02, 8.39800e-02, 7.89500e-03], - [ 9.20200e-02, 4.42700e-02, 2.48500e-02, 1.21400e-02], - [ 1.70100e-02, 1.39700e-02, 9.90200e-03, 5.15600e-03], - [-1.20600e-02, -1.14300e-02, 1.18100e-03, 4.30200e-03]]) -# Reaction index: Chemkin #428; RMG #30975 -# PDep reaction: PDepNetwork #317 -# Flux pairs: hydroperoxyl(17), C6H7O3(1959); C6H6O(1445), C6H7O3(1959); - -# Reaction 428 -chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> C6H7O3(1959) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.89600e+00, 1.03800e+00, -2.55500e-01, 7.11800e-03], - [ 2.93700e+00, 6.64800e-01, 4.89000e-02, -7.00700e-02], - [ 2.46100e-02, 1.25700e-01, 8.50700e-02, -8.31400e-05], - [-4.96100e-02, 5.48600e-02, 2.92700e-02, 1.07500e-02], - [-3.56800e-02, 1.18800e-02, 1.18400e-02, 6.50400e-03], - [-4.42700e-03, -1.46700e-02, 1.93700e-03, 5.42900e-03]]) -# Reaction index: Chemkin #429; RMG #113876 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C5H5O(1326); C2H5(127), C3H6(177); - -# Reaction 429 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.49100e+00, -2.24100e+00, -3.54900e-01, -6.47700e-02], - [ 8.65600e+00, 1.09500e+00, 5.98400e-02, 1.35900e-02], - [ 5.96500e-01, 3.67200e-01, -4.18600e-02, 1.34300e-02], - [ 1.23000e-01, 2.32500e-01, 6.68100e-03, -2.18700e-02], - [-3.02000e-02, 8.93300e-02, 4.13000e-02, -1.85900e-02], - [-5.55500e-02, -1.02000e-02, 2.90400e-02, -4.55100e-03]]) -# Reaction index: Chemkin #430; RMG #17096 -# PDep reaction: PDepNetwork #189 -# Flux pairs: C6H7O(1912), H_rad(19); C6H7O(1912), C6H6O(1445); - -# Reaction 430 -chebyshev_reaction('C6H7O(1912) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.56000e+00, 2.80600e-01, -7.47500e-02, 3.44700e-03], - [ 6.26200e+00, 4.96000e-01, -1.23700e-01, 1.89900e-03], - [ 2.22300e-01, 3.27600e-01, -6.41000e-02, -8.80600e-03], - [-2.26800e-01, 1.47000e-01, -9.13000e-03, -1.34700e-02], - [-1.26500e-01, 3.24600e-02, 1.46400e-02, -9.36800e-03], - [-1.22000e-02, -6.15300e-03, 1.31000e-02, -2.90700e-03]]) -# Reaction index: Chemkin #431; RMG #6273 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), CHCHO(145); 2BF(1), C#CCCCC(1348); - -# Reaction 431 -chebyshev_reaction('2BF(1) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.71700e+01, 7.43900e-01, -1.42900e-01, 1.00000e-02], - [ 3.35200e+01, 7.62900e-01, -2.71500e-02, -2.78000e-02], - [-4.24600e-01, 3.93700e-01, 2.68200e-02, -2.02500e-02], - [-2.30600e-01, 5.25200e-02, 5.43000e-02, -4.49100e-03], - [-5.45700e-02, -5.49900e-02, 2.56800e-02, 8.15900e-03], - [ 1.24500e-02, -5.09000e-02, -1.49700e-03, 9.07000e-03]]) -# Reaction index: Chemkin #432; RMG #9067 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C#CCCCC(1348); NC3H7(175), CHCHO(145); - -# Reaction 432 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.19300e+00, -3.51000e-01, -1.48400e-01, -2.35300e-02], - [ 1.12500e+01, 4.64300e-01, 1.82900e-01, 1.85900e-02], - [-1.33700e-01, -7.44100e-02, -7.30400e-03, 1.65400e-02], - [-9.01200e-02, -5.86400e-02, -3.36500e-02, -9.98800e-03], - [-3.11300e-02, 9.06100e-03, -1.14000e-03, -5.15200e-03], - [-7.76500e-03, 1.16600e-02, 7.05700e-03, 2.31300e-03]]) -# Reaction index: Chemkin #433; RMG #9365 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), CHCHO(145); C8H12O(1334), C#CCCCC(1348); - -# Reaction 433 -chebyshev_reaction('C8H12O(1334) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41300e+01, 8.54000e-01, -1.66500e-01, 1.90700e-02], - [ 1.92300e+01, 9.19800e-01, -1.06400e-02, -5.17700e-02], - [-4.65800e-01, 2.25900e-01, 9.37900e-02, -1.70600e-02], - [-1.81900e-01, -4.92900e-02, 4.79000e-02, 1.76600e-02], - [-6.04700e-02, -4.97000e-02, -4.66300e-03, 1.43600e-02], - [-3.54000e-02, 1.84500e-03, -1.26800e-02, -6.60200e-04]]) -# Reaction index: Chemkin #434; RMG #9533 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), CHCHO(145); C8H12O(1300), C#CCCCC(1348); - -# Reaction 434 -chebyshev_reaction('C8H12O(1300) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.26500e+00, 2.00000e+00, -4.71100e-05, 6.39000e-06], - [ 9.11200e+00, 1.64300e-04, 1.48200e-05, -2.47200e-05], - [-5.77200e-02, 7.16900e-05, 5.01700e-05, 1.69100e-05], - [-1.54100e-02, -3.26700e-05, -2.21300e-06, 1.05100e-05], - [-5.56100e-03, -3.14700e-05, -2.12800e-05, -8.63900e-06], - [-1.99200e-03, -1.98000e-06, -5.54900e-06, -6.01900e-06]]) -# Reaction index: Chemkin #435; RMG #10824 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), CHCHO(145); C8H12O(1732), C#CCCCC(1348); - -# Reaction 435 -chebyshev_reaction('C8H12O(1732) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.73500e-01, 1.17400e+00, -1.86600e-01, 9.04700e-03], - [ 4.88400e+00, 8.83800e-01, 1.08200e-01, -5.59700e-02], - [ 3.44900e-01, 1.21700e-02, 8.68200e-02, 2.13800e-02], - [-5.28500e-02, -1.18200e-01, -1.88400e-02, 2.00700e-02], - [-1.43300e-02, -2.37300e-02, -2.74100e-02, -6.12900e-03], - [ 1.31400e-02, 2.24200e-02, 3.15500e-04, -7.55800e-03]]) -# Reaction index: Chemkin #436; RMG #11483 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), CHCHO(145); C8H12O(1825), C#CCCCC(1348); - -# Reaction 436 -chebyshev_reaction('C8H12O(1825) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47900e+01, 6.44500e-01, -3.89100e-01, -2.18100e-02], - [ 1.92600e+01, 1.33800e+00, 2.45100e-01, -6.15700e-02], - [-3.59600e-02, 3.11800e-02, 1.14600e-01, 3.92500e-02], - [-2.22000e-01, -1.15600e-01, -1.02100e-02, 2.44600e-02], - [-1.59900e-01, 4.06100e-04, -1.49900e-02, -1.65000e-03], - [-8.10500e-02, 3.31600e-02, 5.36900e-03, -4.11500e-03]]) -# Reaction index: Chemkin #437; RMG #12163 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), CHCHO(145); C8H12O(1354), C#CCCCC(1348); - -# Reaction 437 -chebyshev_reaction('C8H12O(1354) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.29500e+01, 9.30300e-01, -2.88800e-01, 2.59400e-03], - [ 1.36400e+01, 1.09900e+00, 1.68700e-01, -8.77800e-02], - [-5.72200e-02, 2.91400e-02, 1.26500e-01, 6.22600e-02], - [-2.09800e-01, -1.32500e-01, -3.06800e-02, 1.38700e-02], - [-6.16400e-02, -4.07700e-03, -1.96900e-02, -7.56600e-03], - [-2.26300e-03, 3.49900e-02, 1.00000e-02, -1.54900e-03]]) -# Reaction index: Chemkin #438; RMG #14844 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), CHCHO(145); C8H12O(1339), C#CCCCC(1348); - -# Reaction 438 -chebyshev_reaction('C8H12O(1339) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.78800e+01, 3.50700e-01, -9.54600e-02, 1.78800e-02], - [ 2.69400e+01, 5.51000e-01, -1.14000e-01, 6.57900e-03], - [-1.37400e-01, 3.11700e-01, -1.50400e-02, -1.89200e-02], - [-1.63500e-01, 1.42600e-01, 2.93500e-02, -1.90100e-02], - [-1.34200e-01, 6.96200e-02, 2.45700e-02, -6.48100e-03], - [-9.15300e-02, 4.33500e-02, 8.52300e-03, 1.78700e-03]]) -# Reaction index: Chemkin #439; RMG #16704 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), CHCHO(145); C8H12O(1363), C#CCCCC(1348); - -# Reaction 439 -chebyshev_reaction('C8H12O(1363) (+ M) <=> CHCHO(145) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.44400e+01, 2.40600e-01, -7.89900e-02, 1.39100e-02], - [ 2.49800e+01, 4.10300e-01, -1.21700e-01, 1.51800e-02], - [ 3.33100e-02, 2.62300e-01, -5.32200e-02, -4.62800e-03], - [-7.29600e-02, 1.28600e-01, -1.40800e-03, -1.42400e-02], - [-6.93300e-02, 5.38800e-02, 1.59100e-02, -1.12200e-02], - [-4.31700e-02, 2.75200e-02, 1.12400e-02, -3.83500e-03]]) -# Reaction index: Chemkin #440; RMG #3434 -# Library reaction: NOx2018 -# Flux pairs: CHCHO(145), CH2CO(107); H_rad(19), H_rad(19); - -# Reaction 440 -reaction('H_rad(19) + CHCHO(145) <=> H_rad(19) + CH2CO(107)', [1.000000e+14, 0.0, 0.0]) -# Reaction index: Chemkin #441; RMG #17258 -# PDep reaction: PDepNetwork #190 -# Flux pairs: CHCHO(145), CH2CO(107); - -# Reaction 441 -chebyshev_reaction('CHCHO(145) (+ M) <=> CH2CO(107) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.14500e+00, 1.85800e+00, -8.54100e-02, -3.49200e-02], - [ 1.30900e+00, 1.07400e-01, 5.97200e-02, 2.17600e-02], - [-5.68800e-02, 6.12200e-04, 6.71500e-04, 1.80600e-03], - [-2.00900e-02, 3.06700e-03, 5.43700e-04, 1.99300e-04], - [-3.11700e-02, 4.75000e-03, 1.76100e-03, 6.83400e-04], - [-3.18700e-02, 3.20500e-03, 1.19900e-03, 5.84000e-04]]) -# Reaction index: Chemkin #442; RMG #469 -# Library reaction: CurranPentane -# Flux pairs: hcch(101), CH2CO(107); hydroperoxyl(17), OH_rad(18); - -# Reaction 442 -reaction('hydroperoxyl(17) + hcch(101) <=> OH_rad(18) + CH2CO(107)', [6.030000e+09, 0.0, 7.949]) -# Reaction index: Chemkin #443; RMG #472 -# Library reaction: CurranPentane -# Flux pairs: hcch(101), CH2CO(107); OH_rad(18), H_rad(19); - -# Reaction 443 -pdep_arrhenius('OH_rad(18) + hcch(101) <=> H_rad(19) + CH2CO(107)', - [(0.01, 'atm'), 1.578000e+03, 2.56, -0.845], - [(0.025, 'atm'), 1.518000e+04, 2.28, -0.292], - [(0.1, 'atm'), 3.017000e+05, 1.92, 0.598], - [(1.0, 'atm'), 7.528000e+06, 1.55, 2.106], - [(10.0, 'atm'), 5.101000e+06, 1.65, 3.4], - [(100.0, 'atm'), 1.457000e+04, 2.45, 4.477]) -# Reaction index: Chemkin #444; RMG #1272 -# Library reaction: CurranPentane -# Flux pairs: P3-2(60), hcch(101); P3-2(60), CH2CO(107); - -# Reaction 444 -reaction('P3-2(60) <=> hcch(101) + CH2CO(107)', [5.010000e+14, 0.0, 77.5]) -# Reaction index: Chemkin #445; RMG #3344 -# Library reaction: NOx2018 - -# Reaction 445 -pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> OH_rad(18) + CHCHO(145)', - [(0.01, 'atm'), 5.500000e+09, 0.91, 18.5], - [(0.1, 'atm'), 5.900000e+09, 0.9, 18.55], - [(0.316, 'atm'), 6.800000e+09, 0.88, 18.64], - [(1.0, 'atm'), 1.600000e+10, 0.77, 19.04], - [(3.16, 'atm'), 3.500000e+09, 0.99, 18.81], - [(10.0, 'atm'), 5.400000e+10, 0.61, 20.74], - [(31.6, 'atm'), 3.700000e+08, 1.23, 15.96], - [(100.0, 'atm'), 1.500000e+11, 0.48, 17.73], - options='duplicate') -# Reaction index: Chemkin #446; RMG #3344 -# Library reaction: NOx2018 - -# Reaction 446 -pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> OH_rad(18) + CHCHO(145)', - [(0.01, 'atm'), 2.400000e+07, 1.54, 14.69], - [(0.1, 'atm'), 2.500000e+07, 1.54, 14.7], - [(0.316, 'atm'), 2.600000e+07, 1.54, 14.73], - [(1.0, 'atm'), 2.500000e+07, 1.56, 14.79], - [(3.16, 'atm'), 1.500000e+08, 1.32, 15.09], - [(10.0, 'atm'), 1.600000e+08, 1.36, 15.42], - [(31.6, 'atm'), 1.700000e+07, 1.59, 15.91], - [(100.0, 'atm'), 7.200000e+06, 1.73, 16.02], - options='duplicate') -# Reaction index: Chemkin #447; RMG #12975 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), hcch(101); PB8(20), C6H11O(2185); - -# Reaction 447 -chebyshev_reaction('PB8(20) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.07300e+01, -1.78500e-01, -4.10100e-01, -3.76000e-02], - [ 1.73600e+01, 1.38500e+00, 1.39800e-01, 2.49500e-03], - [-2.06400e-01, 3.96800e-01, 3.45100e-02, -1.88800e-02], - [-2.91100e-01, 1.29600e-01, 5.40500e-02, -4.33900e-03], - [-2.19500e-01, 4.10200e-02, 4.25100e-02, 7.73800e-03], - [-1.25400e-01, -7.25400e-03, 1.42000e-02, 7.21000e-03]]) -# Reaction index: Chemkin #448; RMG #13002 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), hcch(101); PB9(21), C6H11O(2185); - -# Reaction 448 -chebyshev_reaction('PB9(21) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.19200e+00, 3.96000e-01, -2.07200e-01, -2.43700e-02], - [ 1.19800e+01, 1.01000e+00, 3.98600e-02, 1.62600e-02], - [-5.84000e-01, 3.91800e-01, 1.52700e-02, -2.59900e-02], - [-4.38000e-01, 1.50300e-01, 5.11700e-02, -1.03700e-02], - [-2.72900e-01, 2.34400e-02, 4.12300e-02, 8.16300e-03], - [-1.16100e-01, -2.76400e-02, 1.28200e-02, 9.13400e-03]]) -# Reaction index: Chemkin #449; RMG #13029 -# PDep reaction: PDepNetwork #114 -# Flux pairs: 2BF(1), C6H11O(2185); H_rad(19), hcch(101); - -# Reaction 449 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.93900e+00, -1.42500e+00, -1.99300e-01, -1.75600e-02], - [ 7.25400e+00, 1.11800e+00, 6.28300e-02, 7.77300e-03], - [-2.79000e-01, 3.32500e-01, 4.86700e-02, -2.71500e-02], - [-2.32900e-01, 5.05700e-02, 6.36400e-02, 3.09200e-03], - [-9.11300e-02, -4.47700e-02, 2.73400e-02, 1.79900e-02], - [-2.69100e-02, -4.80700e-02, -5.92100e-03, 9.26900e-03]]) -# Reaction index: Chemkin #450; RMG #13053 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), hcch(101); C8H13O(1572), C6H11O(2185); - -# Reaction 450 -chebyshev_reaction('C8H13O(1572) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.33400e+00, 6.79300e-01, -9.24200e-02, 1.77100e-02], - [ 7.24600e+00, 8.39100e-01, -7.32600e-02, -2.38700e-02], - [-5.92600e-01, 4.40700e-01, 5.92600e-02, -2.74100e-02], - [-3.15800e-01, 1.00900e-01, 6.25900e-02, -4.67700e-04], - [-1.20800e-01, -2.73300e-02, 2.92800e-02, 1.05700e-02], - [-3.19500e-02, -4.37300e-02, 3.66500e-03, 9.62300e-03]]) -# Reaction index: Chemkin #451; RMG #18037 -# PDep reaction: PDepNetwork #207 -# Flux pairs: C6H11O(2185), CH2CO(107); C6H11O(2185), PC4H9(264); - -# Reaction 451 -chebyshev_reaction('C6H11O(2185) (+ M) <=> CH2CO(107) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.69200e+00, 4.18100e-01, -1.70100e-01, 3.84900e-02], - [ 1.47600e+01, 4.45400e-01, -1.16900e-01, -1.08100e-02], - [-2.03900e-01, 1.88500e-01, -4.51400e-03, -3.05100e-02], - [-1.38100e-01, 1.22300e-01, 2.00000e-03, -1.71800e-02], - [-9.47000e-02, 9.23000e-02, -2.33200e-03, -8.86600e-03], - [-5.27200e-02, 4.71600e-02, 4.81100e-03, -5.82700e-03]]) -# Reaction index: Chemkin #452; RMG #18220 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 452 -reaction('C6H7O(1325) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #453; RMG #18222 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 453 -reaction('C6H7O(1786) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #454; RMG #18226 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 454 -reaction('C6H7O(1325) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #455; RMG #18228 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 455 -reaction('C6H7O(1786) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #456; RMG #18232 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 456 -reaction('C6H7O(1325) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #457; RMG #18234 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 457 -reaction('C6H7O(1786) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #458; RMG #18238 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 458 -reaction('C6H7O(1325) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1)', [3.941700e+12, -0.039, 0.0]) -# Reaction index: Chemkin #459; RMG #18240 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 459 -reaction('C6H7O(1786) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #460; RMG #18244 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 460 -reaction('C6H7O(1325) + C8H11O(10) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #461; RMG #18246 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 461 -reaction('C6H7O(1786) + C8H11O(10) <=> C6H6O(1445) + 2BF(1)', [1.225854e+27, -4.376, 2.851]) -# Reaction index: Chemkin #462; RMG #18250 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 462 -reaction('C6H7O(1325) + C8H11O(12) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #463; RMG #18252 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 463 -reaction('C6H7O(1786) + C8H11O(12) <=> C6H6O(1445) + 2BF(1)', [1.225854e+27, -4.376, 2.833]) -# Reaction index: Chemkin #464; RMG #18256 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 464 -reaction('C6H7O(1325) + C8H11O(14) <=> C6H6O(1445) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #465; RMG #18258 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 465 -reaction('C6H7O(1786) + C8H11O(14) <=> C6H6O(1445) + 2BF(1)', [1.225854e+27, -4.376, 2.896]) -# Reaction index: Chemkin #466; RMG #18671 -# PDep reaction: PDepNetwork #211 -# Flux pairs: CdCCdCCJdO(406), C5H5O(1326); - -# Reaction 466 -chebyshev_reaction('CdCCdCCJdO(406) (+ M) <=> C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.74600e+00, -1.05300e+00, -3.04800e-01, 4.36200e-02], - [ 1.32000e+01, 1.31400e+00, -3.25600e-01, -8.06600e-03], - [-1.24700e-01, 5.70400e-01, -5.39500e-02, -4.58900e-02], - [-1.25500e-02, 1.49700e-01, 3.15900e-02, -2.13000e-02], - [ 3.03100e-02, 1.11300e-02, 2.12100e-02, 2.26700e-03], - [ 4.93900e-04, -8.18300e-03, 2.19900e-03, 6.41800e-03]]) -# Reaction index: Chemkin #467; RMG #12524 -# PDep reaction: PDepNetwork #119 -# Flux pairs: C5H5O(1347), CdCCdCCJdO(406); - -# Reaction 467 -chebyshev_reaction('C5H5O(1347) (+ M) <=> CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.46900e-01, 6.21700e-01, -1.17900e-01, 4.78800e-02], - [ 7.61300e+00, 4.14000e-01, -1.78800e-01, 2.21400e-02], - [-2.30000e-01, 2.26900e-01, -2.81000e-02, -8.04000e-03], - [-2.02200e-01, 1.32100e-01, 3.55500e-03, -5.34400e-03], - [-1.11800e-01, 6.89000e-02, 2.24400e-03, -9.89500e-03], - [-3.89900e-02, 2.73500e-02, 4.57500e-03, -7.18300e-03]]) -# Reaction index: Chemkin #468; RMG #14535 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), CdCCdCCJdO(406); - -# Reaction 468 -chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.65900e+01, -1.41200e+00, -2.31700e-01, 4.70900e-03], - [ 3.13500e+01, 1.08100e+00, -3.06700e-01, -2.18600e-02], - [ 3.95200e-01, 7.62400e-01, -5.93400e-03, -5.13300e-02], - [-4.74700e-01, 2.92000e-01, 1.50700e-01, -1.53900e-02], - [-2.44900e-01, -4.43200e-02, 8.48000e-02, 3.27600e-02], - [ 9.07200e-03, -8.42200e-02, -3.35000e-02, 2.25200e-02]]) -# Reaction index: Chemkin #469; RMG #14566 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), CdCCdCCJdO(406); NC3H7(175), NC3H7(175); - -# Reaction 469 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.11400e+00, -2.47500e+00, -1.80600e-01, 1.88200e-02], - [ 8.58800e+00, 1.58300e+00, -2.69700e-02, -1.39200e-02], - [ 2.61200e-02, 2.17700e-01, 3.96000e-02, 3.80600e-03], - [-3.48500e-01, 7.26400e-03, -2.48100e-02, -1.01800e-02], - [-1.25100e-01, 8.88300e-02, 3.56800e-03, -2.00200e-02], - [-2.29200e-02, 7.31300e-02, 2.66400e-02, -3.11000e-03]]) -# Reaction index: Chemkin #470; RMG #14600 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), CdCCdCCJdO(406); - -# Reaction 470 -chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.33300e+01, -9.79700e-01, -2.10300e-01, -6.39400e-03], - [ 1.74300e+01, 1.54100e+00, -2.06500e-01, -2.08000e-02], - [ 4.65800e-01, 5.92800e-01, 9.01800e-02, -1.05000e-02], - [-4.05800e-01, 5.16100e-03, 1.09800e-01, 8.64700e-03], - [-2.06300e-01, -5.06900e-02, -7.54400e-03, 3.40700e-03], - [-8.70900e-03, 6.58200e-02, -3.16600e-02, -8.32300e-03]]) -# Reaction index: Chemkin #471; RMG #14634 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), CdCCdCCJdO(406); - -# Reaction 471 -chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.71000e+00, 3.51100e-01, -7.67800e-02, 9.81700e-03], - [ 5.64900e+00, 5.98400e-01, -1.09500e-01, 6.44900e-03], - [ 3.09200e-01, 3.75900e-01, -2.58900e-02, -1.37600e-02], - [-2.57800e-01, 1.78200e-01, 2.78500e-02, -1.86000e-02], - [-1.51900e-01, 7.05300e-02, 3.32500e-02, -8.93400e-03], - [-4.05200e-02, 3.10200e-02, 1.60500e-02, 1.25700e-03]]) -# Reaction index: Chemkin #472; RMG #14668 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), CdCCdCCJdO(406); - -# Reaction 472 -chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.02200e+00, 4.77000e-02, -2.87500e-01, -2.89700e-02], - [ 3.10800e+00, 1.16900e+00, 5.11600e-02, 4.90200e-03], - [ 2.55600e-01, 3.27200e-01, 1.01100e-02, -2.84800e-03], - [-2.82400e-01, 1.02100e-01, 4.02000e-02, -2.21300e-02], - [-1.56700e-01, 4.98200e-02, 4.31900e-02, -2.68700e-03], - [-4.33600e-02, 2.36900e-02, 1.31500e-02, 9.22500e-03]]) -# Reaction index: Chemkin #473; RMG #14702 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), CdCCdCCJdO(406); - -# Reaction 473 -chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.90000e+00, -9.21800e-01, -2.93800e-01, -1.45300e-02], - [ 1.31500e+01, 1.40500e+00, -2.77400e-02, -1.51300e-02], - [ 3.32400e-02, 3.58000e-01, 7.14500e-02, 4.37200e-04], - [-2.86100e-01, 8.45000e-02, 2.33700e-02, 1.48200e-02], - [-1.95600e-01, 7.29100e-02, -2.40100e-03, -3.42400e-03], - [-8.53300e-02, 5.74400e-02, 6.03400e-03, -7.89200e-03]]) -# Reaction index: Chemkin #474; RMG #14735 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), CdCCdCCJdO(406); - -# Reaction 474 -chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.10800e+00, 3.25600e-01, -7.26900e-02, 9.84800e-03], - [ 7.76900e+00, 5.60600e-01, -1.06800e-01, 7.92300e-03], - [ 2.40100e-01, 3.62800e-01, -3.14300e-02, -1.11500e-02], - [-2.51200e-01, 1.81200e-01, 2.04400e-02, -1.74000e-02], - [-1.48600e-01, 7.67100e-02, 2.96300e-02, -9.85400e-03], - [-3.83200e-02, 3.48300e-02, 1.61700e-02, -2.33500e-04]]) -# Reaction index: Chemkin #475; RMG #14786 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), CdCCdCCJdO(406); - -# Reaction 475 -chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.07400e+01, 1.75900e-01, -5.10600e-02, 9.76300e-03], - [ 1.93800e+01, 3.15100e-01, -8.41200e-02, 1.29900e-02], - [-2.52500e-01, 2.31400e-01, -4.61000e-02, 6.79000e-04], - [-1.63300e-01, 1.45400e-01, -1.27700e-02, -7.40400e-03], - [-1.06100e-01, 8.39200e-02, 3.60200e-03, -7.93200e-03], - [-6.94000e-02, 4.83700e-02, 6.39200e-03, -4.29800e-03]]) -# Reaction index: Chemkin #476; RMG #15158 -# PDep reaction: PDepNetwork #127 -# Flux pairs: C5H5O(2020), CdCCdCCJdO(406); - -# Reaction 476 -chebyshev_reaction('C5H5O(2020) (+ M) <=> CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.04600e+00, 6.44400e-01, -1.71500e-01, 2.60600e-02], - [ 6.18500e+00, 8.45500e-01, -1.96900e-01, -5.72500e-03], - [-4.00700e-01, 3.49000e-01, -3.67200e-02, -2.99100e-02], - [-1.10300e-01, 9.73300e-02, 1.01200e-02, -1.56000e-02], - [-5.59200e-02, 3.49700e-02, 8.99700e-03, -1.58600e-03], - [-5.45100e-02, 2.46100e-02, 4.05900e-03, 2.21900e-03]]) -# Reaction index: Chemkin #477; RMG #16930 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), CdCCdCCJdO(406); - -# Reaction 477 -chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.84800e+01, -1.53200e+00, -1.21800e-01, 2.17100e-02], - [ 2.12200e+01, 8.00900e-01, -1.85000e-01, 2.54300e-02], - [ 4.22200e-01, 5.07100e-01, -6.87000e-02, -5.24600e-03], - [-2.53000e-01, 2.39100e-01, 1.50700e-02, -1.86600e-02], - [-1.63900e-01, 8.97800e-02, 3.51000e-02, -1.18500e-02], - [-4.57500e-02, 3.76100e-02, 1.89700e-02, -4.86100e-04]]) -# Reaction index: Chemkin #478; RMG #17601 -# PDep reaction: PDepNetwork #183 -# Flux pairs: OH_rad(18), C8H13O2(2658); 2BF(1), C8H13O2(2658); - -# Reaction 478 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2658) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.27100e+01, 3.63700e-01, -6.52700e-02, -1.04700e-03], - [-3.93600e-01, 6.17500e-01, -9.58800e-02, -7.23800e-03], - [-3.58400e-01, 3.86600e-01, -3.29100e-02, -1.22900e-02], - [-2.15200e-01, 1.86500e-01, 6.07900e-03, -9.47800e-03], - [-1.10600e-01, 7.29500e-02, 1.47300e-02, -3.69600e-03], - [-5.13800e-02, 2.17800e-02, 1.13500e-02, -4.47500e-04]]) -# Reaction index: Chemkin #479; RMG #383 -# Library reaction: CurranPentane -# Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CH2CO(107); - -# Reaction 479 -falloff_reaction('CH2CHO(73) (+ M) <=> H_rad(19) + CH2CO(107) (+ M)', - kf=[1.430000e+15, -0.15, 45.6], - kf0=[6.000000e+29, -3.8, 43.424], - falloff=Troe(A=0.985, T3=393.0, T1=9800000000.0, T2=5000000000.0)) -# Reaction index: Chemkin #480; RMG #386 -# Library reaction: CurranPentane -# Flux pairs: CH2CHO(73), CH2CO(107); O2(16), hydroperoxyl(17); - -# Reaction 480 -pdep_arrhenius('O2(16) + CH2CHO(73) <=> hydroperoxyl(17) + CH2CO(107)', - [(0.01, 'atm'), 1.880000e+05, 2.37, 23.73], - [(0.1, 'atm'), 1.880000e+05, 2.37, 27.37], - [(1.0, 'atm'), 2.510000e+05, 2.33, 23.8], - [(10.0, 'atm'), 7.050000e+07, 1.63, 25.29]) -# Reaction index: Chemkin #481; RMG #13481 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), CH2CHO(73); PB10(22), C#CCCCC(1348); - -# Reaction 481 -chebyshev_reaction('PB10(22) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.51600e+00, 4.25900e-01, -4.03400e-01, -2.40800e-02], - [ 1.49300e+01, 9.57300e-01, 9.57100e-02, -3.66500e-02], - [-6.24800e-01, 3.82500e-01, 1.28600e-01, -1.24700e-02], - [-4.26900e-01, 1.24300e-01, 7.02000e-02, 1.10600e-02], - [-1.76300e-01, -2.42400e-03, 2.11000e-02, 1.30200e-02], - [-4.81000e-02, -3.27000e-02, -4.65400e-04, 7.24400e-03]]) -# Reaction index: Chemkin #482; RMG #15879 -# PDep reaction: PDepNetwork #116 -# Flux pairs: 2BF(1), C#CCCCC(1348); H_rad(19), CH2CHO(73); - -# Reaction 482 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.22300e+00, -1.41400e+00, -3.72000e-01, -2.52800e-02], - [ 9.57200e+00, 1.02200e+00, 1.31600e-01, -3.36300e-02], - [-6.29600e-02, 3.24100e-01, 1.39400e-01, -9.42700e-04], - [-1.53300e-01, 6.80000e-02, 6.42400e-02, 2.04000e-02], - [-1.10300e-01, -2.73900e-02, 8.70600e-03, 1.47300e-02], - [-5.69600e-02, -3.78100e-02, -1.03600e-02, 4.50800e-03]]) -# Reaction index: Chemkin #483; RMG #15905 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), CH2CHO(73); C8H13O(1583), C#CCCCC(1348); - -# Reaction 483 -chebyshev_reaction('C8H13O(1583) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.39900e+00, 8.78600e-01, -2.01900e-01, 2.71000e-02], - [ 8.70100e+00, 7.68700e-01, 5.00500e-03, -5.98700e-02], - [-3.66400e-01, 2.47600e-01, 8.48300e-02, -2.01100e-02], - [-2.25000e-01, 6.01000e-02, 5.15400e-02, 1.07900e-02], - [-1.13400e-01, 9.55100e-04, 2.07900e-02, 1.35100e-02], - [-4.97700e-02, -1.26900e-02, 4.00900e-03, 7.74400e-03]]) -# Reaction index: Chemkin #484; RMG #18991 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); CHCHO(145), CH2CHO(73); -# Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 484 -reaction('hydroperoxyl(17) + CHCHO(145) <=> O2(16) + CH2CHO(73)', [4.949747e+10, 0.0, -1.637]) -# Reaction index: Chemkin #485; RMG #18993 -# PDep reaction: PDepNetwork #216 -# Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CHCHO(145); - -# Reaction 485 -chebyshev_reaction('CH2CHO(73) (+ M) <=> H_rad(19) + CHCHO(145) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.27700e+01, 1.17100e+00, -2.51400e-01, 1.06900e-02], - [ 2.61600e+01, 4.72700e-01, 5.75900e-02, -6.16400e-02], - [-2.42800e-01, 1.38800e-01, 5.71300e-02, -3.34700e-03], - [-1.18600e-01, 3.05000e-02, 2.42300e-02, 8.52200e-03], - [-4.28600e-02, -1.24700e-03, 5.84000e-03, 5.78000e-03], - [-9.97200e-03, -6.76200e-03, -8.20400e-04, 2.09600e-03]]) -# Reaction index: Chemkin #486; RMG #1 -# Library reaction: primaryH2O2 -# Flux pairs: H_rad(19), H2(23); H_rad(19), H2(23); - -# Reaction 486 -three_body_reaction('H_rad(19) + H_rad(19) + M <=> H2(23) + M', [7.000000e+17, -1.0, 0.0], - efficiencies='H2(23):0.0 H2O(27):14.3 H_rad(19):0.0 N2:0.0 O2(16):0.0') -# Reaction index: Chemkin #487; RMG #2 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), O2(16); H_rad(19), H2(23); H_rad(19), H2(23); - -# Reaction 487 -reaction('O2(16) + H_rad(19) + H_rad(19) <=> O2(16) + H2(23)', [8.800000e+22, -1.835, 0.8]) -# Reaction index: Chemkin #488; RMG #5 -# Library reaction: primaryH2O2 -# Flux pairs: H2(23), H2(23); H_rad(19), H2(23); H_rad(19), H2(23); - -# Reaction 488 -reaction('H_rad(19) + H_rad(19) + H2(23) <=> H2(23) + H2(23)', [1.000000e+17, -0.6, 0.0]) -# Reaction index: Chemkin #489; RMG #6 -# Library reaction: primaryH2O2 -# Flux pairs: N2, N2; H_rad(19), H2(23); H_rad(19), H2(23); - -# Reaction 489 -reaction('N2 + H_rad(19) + H_rad(19) <=> N2 + H2(23)', [5.400000e+18, -1.3, 0.0]) -# Reaction index: Chemkin #490; RMG #7 -# Library reaction: primaryH2O2 -# Flux pairs: H_rad(19), H2(23); H_rad(19), H_rad(19); H_rad(19), H_rad(19); - -# Reaction 490 -reaction('H_rad(19) + H_rad(19) + H_rad(19) <=> H_rad(19) + H2(23)', [3.200000e+15, 0.0, 0.0]) -# Reaction index: Chemkin #491; RMG #32 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), hydroperoxyl(17); H2(23), H_rad(19); - -# Reaction 491 -reaction('O2(16) + H2(23) <=> H_rad(19) + hydroperoxyl(17)', [7.400000e+05, 2.43, 53.5]) -# Reaction index: Chemkin #492; RMG #45 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), OH_rad(18); H2(23), OH_rad(18); - -# Reaction 492 -reaction('O2(16) + H2(23) <=> OH_rad(18) + OH_rad(18)', [2.040000e+12, 0.44, 69.155]) -# Reaction index: Chemkin #493; RMG #47 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), hydroperoxyl(17); H2(23), hydroperoxyl(17); O2(16), hydroperoxyl(17); - -# Reaction 493 -reaction('O2(16) + O2(16) + H2(23) <=> hydroperoxyl(17) + hydroperoxyl(17)', [2.000000e+17, 0.0, 25.83]) -# Reaction index: Chemkin #494; RMG #51 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(23); - -# Reaction 494 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_0(2)', [5.161410e+06, 2.427, 10.038]) -# Reaction index: Chemkin #495; RMG #53 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(23); - -# Reaction 495 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_1(4)', [3.148550e+06, 2.326, 7.471]) -# Reaction index: Chemkin #496; RMG #54 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(23); - -# Reaction 496 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_2(6)', [1.896380e+06, 2.379, 8.019]) -# Reaction index: Chemkin #497; RMG #56 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_3(8); H_rad(19), H2(23); - -# Reaction 497 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_3(8)', [5.778960e+05, 2.329, 4.736]) -# Reaction index: Chemkin #498; RMG #57 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), C8H11O(10); H_rad(19), H2(23); - -# Reaction 498 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(10)', [1.660970e+09, 1.752, 21.928]) -# Reaction index: Chemkin #499; RMG #59 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), C8H11O(12); H_rad(19), H2(23); - -# Reaction 499 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(12)', [1.353390e+09, 1.754, 21.961]) -# Reaction index: Chemkin #500; RMG #61 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), C8H11O(14); H_rad(19), H2(23); - -# Reaction 500 -reaction('H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(14)', [9.872380e+08, 1.833, 22.2]) -# Reaction index: Chemkin #501; RMG #249 -# Library reaction: CurranPentane -# Flux pairs: R1_44(40), CH2O(86); OH_rad(18), H2(23); - -# Reaction 501 -pdep_arrhenius('OH_rad(18) + R1_44(40) <=> H2(23) + CH2O(86)', - [(0.01, 'atm'), 3.502000e+05, 1.441, -3.244], - [(0.1, 'atm'), 8.854000e+05, 1.327, -2.975], - [(1.0, 'atm'), 1.650000e+07, 0.973, -2.01], - [(10.0, 'atm'), 5.374000e+09, 0.287, 0.28], - [(100.0, 'atm'), 9.494000e+18, -2.199, 9.769]) -# Reaction index: Chemkin #502; RMG #321 -# Library reaction: CurranPentane -# Flux pairs: C2H5(127), C2H4(103); H_rad(19), H2(23); - -# Reaction 502 -reaction('H_rad(19) + C2H5(127) <=> H2(23) + C2H4(103)', [2.000000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #503; RMG #1035 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2(23), H_rad(19); - -# Reaction 503 -reaction('H2(23) + NC3H7O2(178) <=> H_rad(19) + NC3H7O2H(179)', [3.010000e+13, 0.0, 26.03]) -# Reaction index: Chemkin #504; RMG #3270 -# Library reaction: FFCM1(-) -# Flux pairs: CH2CHO(73), CH2CO(107); H_rad(19), H2(23); - -# Reaction 504 -reaction('H_rad(19) + CH2CHO(73) <=> H2(23) + CH2CO(107)', [1.100000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #505; RMG #4310 -# Library reaction: JetSurF2.0 -# Flux pairs: IC3H7(176), C3H6(177); H_rad(19), H2(23); - -# Reaction 505 -reaction('H_rad(19) + IC3H7(176) <=> H2(23) + C3H6(177)', [3.200000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #506; RMG #4315 -# Library reaction: JetSurF2.0 -# Flux pairs: NC3H7(175), C3H6(177); H_rad(19), H2(23); - -# Reaction 506 -reaction('H_rad(19) + NC3H7(175) <=> H2(23) + C3H6(177)', [1.800000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #507; RMG #187 -# Library reaction: CurranPentane -# Flux pairs: H2(23), CH2O(86); CO(108), CH2O(86); - -# Reaction 507 -falloff_reaction('H2(23) + CO(108) (+ M) <=> CH2O(86) (+ M)', - kf=[4.300000e+07, 1.5, 79.6], - kf0=[5.070000e+27, -3.42, 84.348], - efficiencies='CO(108):1.5 H2(23):2.0 H2O(27):6.0 P1_44(41):2.0', - falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) -# Reaction index: Chemkin #508; RMG #384 -# Library reaction: CurranPentane -# Flux pairs: CH2CHO(73), CO(108); CH2CHO(73), R1_44(40); - -# Reaction 508 -falloff_reaction('CH2CHO(73) (+ M) <=> CO(108) + R1_44(40) (+ M)', - kf=[2.930000e+12, 0.29, 40.3], - kf0=[9.520000e+33, -5.07, 41.3], - falloff=Troe(A=7.13e-17, T3=1150.0, T1=4990000000.0, T2=1790000000.0)) -# Reaction index: Chemkin #509; RMG #387 -# Library reaction: CurranPentane -# Flux pairs: CH2CHO(73), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); - -# Reaction 509 -pdep_arrhenius('O2(16) + CH2CHO(73) => OH_rad(18) + CO(108) + CH2O(86)', - [(0.01, 'atm'), 2.680000e+17, -1.84, 6.53], - [(0.1, 'atm'), 1.520000e+20, -2.58, 8.98], - [(1.0, 'atm'), 1.650000e+19, -2.22, 10.34], - [(10.0, 'atm'), 8.953000e+13, -0.6, 10.12]) -# Reaction index: Chemkin #510; RMG #396 -# Library reaction: CurranPentane -# Flux pairs: CH2CO(107), CO(108); H_rad(19), R1_44(40); - -# Reaction 510 -reaction('H_rad(19) + CH2CO(107) <=> CO(108) + R1_44(40)', [7.704000e+13, -0.171, 4.183]) -# Reaction index: Chemkin #511; RMG #401 -# Library reaction: CurranPentane -# Flux pairs: CH2CO(107), C2H5(127); R1_44(40), CO(108); - -# Reaction 511 -reaction('R1_44(40) + CH2CO(107) <=> CO(108) + C2H5(127)', [4.769000e+04, 2.312, 9.468]) -# Reaction index: Chemkin #512; RMG #473 -# Library reaction: CurranPentane -# Flux pairs: hcch(101), CO(108); OH_rad(18), R1_44(40); - -# Reaction 512 -pdep_arrhenius('OH_rad(18) + hcch(101) <=> CO(108) + R1_44(40)', - [(0.01, 'atm'), 4.757000e+05, 1.68, -0.33], - [(0.025, 'atm'), 4.372000e+06, 1.4, 0.227], - [(0.1, 'atm'), 7.648000e+07, 1.05, 1.115], - [(1.0, 'atm'), 1.277000e+09, 0.73, 2.579], - [(10.0, 'atm'), 4.312000e+08, 0.92, 3.736], - [(100.0, 'atm'), 8.250000e+05, 1.77, 4.697]) -# Reaction index: Chemkin #513; RMG #3295 -# Library reaction: NOx2018 -# Flux pairs: CH2O(86), CO(108); H_rad(19), H_rad(19); H_rad(19), H2(23); - -# Reaction 513 -pdep_arrhenius('H_rad(19) + CH2O(86) <=> H_rad(19) + H2(23) + CO(108)', - [(0.04, 'atm'), 7.200000e+08, 1.903, 11.733], - [(1.0, 'atm'), 5.100000e+07, 2.182, 11.524], - [(10.0, 'atm'), 1.100000e+09, 1.812, 13.163]) -# Reaction index: Chemkin #514; RMG #3299 -# Library reaction: NOx2018 -# Flux pairs: CH2O(86), CO(108); O2(16), H_rad(19); O2(16), hydroperoxyl(17); - -# Reaction 514 -reaction('O2(16) + CH2O(86) <=> H_rad(19) + hydroperoxyl(17) + CO(108)', [1.400000e+15, 0.027, 56.388]) -# Reaction index: Chemkin #515; RMG #3348 -# Library reaction: NOx2018 - -# Reaction 515 -pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86)', - [(0.01, 'atm'), 9.100000e+13, -1.17, 13.75], - [(0.1, 'atm'), 9.900000e+00, 2.64, 7.253], - [(0.316, 'atm'), 6.100000e-06, 4.34, 4.525], - [(1.0, 'atm'), 7.800000e+102, -24.18, 138.6], - [(3.16, 'atm'), 1.200000e+16, -1.75, 15.18], - [(10.0, 'atm'), 1.700000e+36, -7.77, 26.97], - [(31.6, 'atm'), 4.100000e+28, -5.3, 25.13], - [(100.0, 'atm'), 5.800000e+16, -1.7, 20.03], - options='duplicate') -# Reaction index: Chemkin #516; RMG #3348 -# Library reaction: NOx2018 - -# Reaction 516 -pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86)', - [(0.01, 'atm'), 2.000000e+01, 2.56, 7.382], - [(0.1, 'atm'), 3.600000e+13, -1.05, 13.52], - [(0.316, 'atm'), 1.600000e+10, 0.0, 11.72], - [(1.0, 'atm'), 1.900000e+08, 0.6, 10.85], - [(3.16, 'atm'), 8.300000e+00, 2.69, 8.025], - [(10.0, 'atm'), 2.300000e+07, 0.91, 11.71], - [(31.6, 'atm'), 4.200000e+04, 1.7, 11.25], - [(100.0, 'atm'), 1.000000e-05, 4.31, 6.829], - options='duplicate') -# Reaction index: Chemkin #517; RMG #3425 -# Library reaction: NOx2018 -# Flux pairs: CH2CHO(73), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); - -# Reaction 517 -pdep_arrhenius('H_rad(19) + CH2CHO(73) <=> H_rad(19) + CO(108) + R1_44(40)', - [(0.01, 'atm'), 1.100000e+27, -3.408, 23.047], - [(0.1, 'atm'), 1.500000e+28, -3.716, 23.989], - [(1.0, 'atm'), 1.100000e+32, -4.773, 27.62], - [(10.0, 'atm'), 1.700000e+35, -5.573, 32.381], - [(100.0, 'atm'), 4.500000e+30, -4.166, 33.356]) -# Reaction index: Chemkin #518; RMG #19001 -# Template reaction: Disproportionation -# Flux pairs: H_rad(19), H2(23); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H - -# Reaction 518 -reaction('H_rad(19) + PB8(20) <=> H2(23) + 2BF(1)', [9.040000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #519; RMG #19002 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 519 -reaction('H_rad(19) + PB9(21) <=> H2(23) + 2BF(1)', [1.191692e+10, 0.568, 0.0]) -# Reaction index: Chemkin #520; RMG #19003 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 520 -reaction('H_rad(19) + PB10(22) <=> H2(23) + 2BF(1)', [1.191692e+10, 0.568, 0.0]) -# Reaction index: Chemkin #521; RMG #17552 -# PDep reaction: PDepNetwork #184 -# Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); - -# Reaction 521 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2841) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.05200e+01, -7.61400e-03, -5.26100e-03, -2.91300e-03], - [ 2.78200e+01, 1.02900e-02, 7.09900e-03, 3.91700e-03], - [ 3.32000e-01, -2.80800e-03, -1.91900e-03, -1.03900e-03], - [ 1.82300e-02, -1.71200e-04, -1.28200e-04, -8.17500e-05], - [-1.09900e-02, 3.04700e-04, 2.10000e-04, 1.15700e-04], - [-5.25400e-03, -1.58600e-04, -1.07200e-04, -5.68200e-05]], - options='duplicate') -# Reaction index: Chemkin #522; RMG #17607 -# PDep reaction: PDepNetwork #183 -# Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); - -# Reaction 522 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2841) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.06600e+01, -1.01000e+00, -1.95500e-01, 7.64700e-03], - [ 2.05500e+00, 1.30100e+00, -1.66800e-01, -2.21900e-02], - [-3.44500e-01, 5.42200e-01, -7.86200e-03, -1.96900e-02], - [-2.55100e-01, 2.17900e-01, 1.61300e-02, -9.21400e-03], - [-1.02600e-01, 1.16500e-01, 1.19300e-02, -6.30500e-03], - [-6.78400e-02, 5.36300e-02, 1.33300e-02, -4.18700e-03]], - options='duplicate') -# Reaction index: Chemkin #523; RMG #18849 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), C8H13O2(2841); - -# Reaction 523 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> C8H13O2(2841) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.01800e-01, 6.17400e-01, -1.35900e-01, 9.75200e-03], - [ 1.04100e+01, 9.70100e-01, -1.71000e-01, -4.89200e-03], - [-8.19000e-01, 5.56500e-01, -5.20000e-02, -1.72500e-02], - [-4.38000e-01, 2.81800e-01, -5.47000e-03, -1.05400e-02], - [-2.39700e-01, 1.45200e-01, 1.44000e-03, -3.68700e-03], - [-1.21700e-01, 6.96200e-02, 4.21500e-03, -2.04900e-03]]) -# Reaction index: Chemkin #524; RMG #18963 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3210); - -# Reaction 524 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.57800e+00, -3.39100e-01, -3.03400e-01, 1.39600e-03], - [ 1.61100e+01, 1.22600e+00, -3.22000e-02, -3.31600e-02], - [-2.83900e-01, 4.10900e-01, 2.34900e-02, -1.55000e-02], - [-2.30300e-01, 1.67500e-01, 3.37200e-02, -1.50800e-02], - [-1.09300e-01, 1.00500e-01, 2.81400e-02, -6.70000e-03], - [-7.15600e-02, 3.54300e-02, 2.00900e-02, 4.46200e-04]]) -# Reaction index: Chemkin #525; RMG #19046 -# PDep reaction: PDepNetwork #183 -# Flux pairs: 2BF(1), C8H12O2(3210); OH_rad(18), H_rad(19); - -# Reaction 525 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.75600e+00, -1.98000e+00, -2.70900e-01, 1.59400e-03], - [ 7.17100e+00, 1.21000e+00, -2.11000e-02, -3.22700e-02], - [ 9.17600e-02, 3.41400e-01, 4.50600e-02, -1.58900e-02], - [-5.61900e-02, 1.14100e-01, 4.88000e-02, -1.66400e-02], - [ 2.61300e-02, 6.94400e-02, 3.17400e-02, -2.06800e-03], - [-1.78500e-02, 2.26100e-02, 1.72000e-02, 5.69600e-03]]) -# Reaction index: Chemkin #526; RMG #19078 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3210); - -# Reaction 526 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.84300e+00, 3.69200e-01, -9.99100e-02, 1.19200e-02], - [ 1.56200e+01, 5.82800e-01, -1.24300e-01, -1.89500e-03], - [-3.16700e-01, 3.38200e-01, -2.65000e-02, -2.35100e-02], - [-1.90800e-01, 1.75200e-01, 1.36700e-02, -1.94100e-02], - [-1.10500e-01, 9.00400e-02, 1.70000e-02, -8.02100e-03], - [-6.50100e-02, 3.67800e-02, 1.52300e-02, -2.01700e-03]]) -# Reaction index: Chemkin #527; RMG #19322 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); O2(16), hydroperoxyl(17); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 527 -reaction('O2(16) + C8H13O2(2841) <=> hydroperoxyl(17) + C8H12O2(3210)', [1.144180e+13, 0.0, 3.316]) -# Reaction index: Chemkin #528; RMG #19456 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_2(6), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 528 -reaction('2BF_radical_2(6) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.605]) -# Reaction index: Chemkin #529; RMG #19462 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 529 -reaction('2BF_radical_1(4) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.724]) -# Reaction index: Chemkin #530; RMG #19468 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 530 -reaction('2BF_radical_3(8) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.699]) -# Reaction index: Chemkin #531; RMG #19474 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 531 -reaction('2BF_radical_0(2) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #532; RMG #19480 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(10), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 532 -reaction('C8H11O(10) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #533; RMG #19486 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(12), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 533 -reaction('C8H11O(12) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #534; RMG #19492 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(14), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 534 -reaction('C8H11O(14) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #535; RMG #19806 -# PDep reaction: PDepNetwork #220 -# Flux pairs: C5H5O(2021), C5H5O(1326); - -# Reaction 535 -chebyshev_reaction('C5H5O(2021) (+ M) <=> C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.09300e-01, -8.23800e-01, -3.67200e-01, 4.07400e-02], - [ 5.49300e+00, 1.59000e+00, -3.45400e-01, -2.34000e-02], - [-1.52200e-01, 6.21000e-01, -2.40700e-02, -5.53000e-02], - [-1.55300e-01, 1.29000e-01, 4.73100e-02, -1.77400e-02], - [-3.12400e-02, -3.94300e-03, 1.99100e-02, 6.49400e-03], - [-1.52700e-03, -1.21400e-02, -1.42000e-03, 6.37400e-03]]) -# Reaction index: Chemkin #536; RMG #11819 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2021); - -# Reaction 536 -chebyshev_reaction('2BF(1) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.53200e+01, 1.50300e-01, -5.43000e-01, -4.20100e-02], - [ 3.80800e+01, 1.35100e+00, 2.52400e-01, -5.59600e-02], - [-5.91100e-01, 3.93100e-01, 1.57300e-01, 1.66500e-02], - [-3.26600e-01, -1.07500e-01, 4.37500e-03, 2.06600e-02], - [-3.47000e-02, -8.01400e-02, -1.11500e-02, 8.59900e-03], - [ 4.05500e-02, -4.53000e-03, -7.18000e-03, -3.29900e-04]]) -# Reaction index: Chemkin #537; RMG #11850 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C5H5O(2021); NC3H7(175), NC3H7(175); - -# Reaction 537 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54600e+01, -1.11000e+00, -3.45900e-01, -3.66900e-02], - [ 1.53900e+01, 1.19300e+00, 2.72200e-01, -2.44600e-02], - [-1.91300e-01, -2.29000e-02, 7.65900e-02, 3.57700e-02], - [-1.05300e-01, -1.58800e-01, -4.31200e-02, 7.81800e-03], - [-4.99100e-02, 9.45800e-03, -1.11600e-02, -2.16100e-03], - [-1.08600e-02, 2.77800e-02, 6.89500e-03, -2.93600e-03]]) -# Reaction index: Chemkin #538; RMG #11881 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2021); - -# Reaction 538 -chebyshev_reaction('C8H12O(1334) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.06600e+01, 8.93400e-01, -3.45100e-01, -3.71100e-02], - [ 2.27500e+01, 1.10300e+00, 2.40900e-01, -2.71800e-02], - [-1.29800e-01, 3.00700e-02, 7.54200e-02, 2.38500e-02], - [-5.06700e-02, -1.12300e-01, -1.20600e-02, 1.76500e-02], - [-4.45200e-03, -1.69000e-02, -1.46200e-02, 9.78200e-04], - [-2.68700e-02, 2.42700e-02, 1.48100e-03, -4.16000e-03]]) -# Reaction index: Chemkin #539; RMG #11912 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2021); - -# Reaction 539 -chebyshev_reaction('C8H12O(1300) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44000e+01, 9.97300e-01, -3.11400e-01, -2.62600e-02], - [ 1.31200e+01, 1.06800e+00, 2.39300e-01, -3.46400e-02], - [ 2.42800e-02, -1.11000e-02, 7.28200e-02, 3.63100e-02], - [-1.26600e-01, -1.30800e-01, -3.09500e-02, 1.10200e-02], - [-2.84300e-02, -1.24500e-02, -1.88500e-02, -4.68600e-03], - [ 9.25400e-03, 2.74200e-02, 4.71900e-03, -3.97700e-03]]) -# Reaction index: Chemkin #540; RMG #11943 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2021); - -# Reaction 540 -chebyshev_reaction('C8H12O(1732) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.70400e+00, 1.71400e+00, -1.49100e-01, -4.86000e-02], - [ 6.90300e+00, 2.76300e-01, 1.25600e-01, 2.59500e-02], - [ 4.74500e-01, -3.06300e-02, -5.10600e-03, 6.32400e-03], - [ 4.95200e-02, -1.43300e-02, -6.94000e-03, -1.77200e-03], - [-1.52600e-02, 1.03800e-02, 5.14200e-03, 1.60800e-03], - [-1.45900e-02, 3.79400e-03, 2.09600e-03, 1.00900e-03]]) -# Reaction index: Chemkin #541; RMG #11974 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2021); - -# Reaction 541 -chebyshev_reaction('C8H12O(1825) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.39900e+01, 1.50300e+00, -2.46100e-01, -7.02800e-02], - [ 2.00600e+01, 3.77400e-01, 1.66000e-01, 2.00600e-02], - [-2.92700e-01, 2.15100e-02, 3.20500e-02, 2.26300e-02], - [-1.49900e-01, -3.65600e-04, 2.61300e-03, 6.27700e-03], - [-1.34700e-01, 2.25900e-02, 6.56100e-03, 9.33800e-04], - [-8.75100e-02, 1.16600e-02, 4.42200e-03, 1.53900e-03]]) -# Reaction index: Chemkin #542; RMG #12083 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2021); - -# Reaction 542 -chebyshev_reaction('C8H12O(1354) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.14400e+01, 2.00000e+00, -1.36500e-05, -4.49400e-06], - [ 1.44200e+01, 1.86700e-05, 8.70700e-06, 1.37900e-06], - [-1.09100e-01, 7.72600e-07, 1.89900e-06, 1.50100e-06], - [-3.05300e-02, 5.51600e-08, -1.19000e-07, 4.47200e-07], - [-1.00700e-02, 1.10100e-06, -2.13300e-07, -2.08700e-07], - [-3.33800e-03, 8.52800e-07, 3.90100e-08, -8.87600e-08]]) -# Reaction index: Chemkin #543; RMG #19804 -# PDep reaction: PDepNetwork #220 -# Flux pairs: C5H5O(2021), C5H5O(1347); - -# Reaction 543 -chebyshev_reaction('C5H5O(2021) (+ M) <=> C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.41000e+00, 5.71300e-01, -1.97100e-01, 2.25300e-02], - [ 4.52000e+00, 8.70400e-01, -2.27900e-01, 6.94000e-03], - [-1.37600e-01, 4.30500e-01, -6.00700e-02, -2.37100e-02], - [-2.34300e-01, 1.51400e-01, 8.43000e-03, -1.68300e-02], - [-1.24900e-01, 4.49100e-02, 1.19000e-02, -2.96900e-03], - [-4.29900e-02, 1.72600e-02, 3.29200e-03, 1.54400e-03]]) -# Reaction index: Chemkin #544; RMG #15016 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2021); - -# Reaction 544 -chebyshev_reaction('C8H12O(1339) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.00500e+01, 4.45600e-01, -1.17600e-01, 2.17200e-02], - [ 2.94800e+01, 6.44800e-01, -1.10800e-01, -3.11600e-03], - [-1.50800e-01, 3.18900e-01, 1.11400e-02, -2.72000e-02], - [-1.63200e-01, 1.22700e-01, 4.65200e-02, -1.74200e-02], - [-1.34800e-01, 5.60700e-02, 2.72300e-02, -1.25800e-03], - [-9.23500e-02, 3.78400e-02, 6.15000e-03, 4.19500e-03]]) -# Reaction index: Chemkin #545; RMG #19788 -# PDep reaction: PDepNetwork #220 -# Flux pairs: C5H5O(2021), C5H5O(2020); - -# Reaction 545 -chebyshev_reaction('C5H5O(2021) (+ M) <=> C5H5O(2020) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.82600e+00, 1.75700e+00, 3.09300e-02, 1.65800e-02], - [ 3.66800e+00, 6.30700e-01, -2.90600e-01, 4.20300e-02], - [-4.37300e-01, 3.61200e-01, -5.00000e-02, -3.88000e-02], - [-1.68000e-01, 1.03300e-01, 3.76400e-02, -1.93200e-02], - [-5.98800e-02, 1.26000e-02, 2.38600e-02, 3.53700e-03], - [-2.53500e-02, 2.75600e-03, 2.82200e-03, 5.04400e-03]]) -# Reaction index: Chemkin #546; RMG #16874 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2021); - -# Reaction 546 -chebyshev_reaction('C8H12O(1363) (+ M) <=> NC3H7(175) + C5H5O(2021) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.65900e+01, 2.96000e-01, -9.44700e-02, 1.66700e-02], - [ 2.73000e+01, 4.74000e-01, -1.28100e-01, 1.11500e-02], - [-4.55400e-02, 2.78800e-01, -4.23200e-02, -1.12500e-02], - [-7.95300e-02, 1.21200e-01, 1.24300e-02, -1.78600e-02], - [-6.68300e-02, 4.68900e-02, 2.22400e-02, -1.04300e-02], - [-4.44400e-02, 2.68500e-02, 1.12300e-02, -1.63400e-03]]) -# Reaction index: Chemkin #547; RMG #19790 -# PDep reaction: PDepNetwork #220 -# Flux pairs: C5H5O(2021), CdCCdCCJdO(406); - -# Reaction 547 -chebyshev_reaction('C5H5O(2021) (+ M) <=> CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.82000e+00, 2.13000e+00, -6.53700e-02, 2.73200e-03], - [-5.22600e-01, 2.61600e-01, -8.69000e-02, 1.45700e-02], - [-2.03300e-01, 1.74600e-01, -5.20100e-02, 2.82600e-03], - [-1.00200e-01, 9.02700e-02, -1.87800e-02, -4.37100e-03], - [-4.76300e-02, 3.55600e-02, -9.07400e-04, -5.09000e-03], - [-2.10000e-02, 1.09900e-02, 3.19500e-03, -2.59600e-03]]) -# Reaction index: Chemkin #548; RMG #1912 -# Library reaction: CurranPentane -# Flux pairs: CO(108), CdCCdCCJdO(406); C4H5-N(188), CdCCdCCJdO(406); - -# Reaction 548 -reaction('CO(108) + C4H5-N(188) <=> CdCCdCCJdO(406)', [1.510000e+11, 0.0, 4.81]) -# Reaction index: Chemkin #549; RMG #15265 -# PDep reaction: PDepNetwork #119 -# Flux pairs: C5H5O(1347), CO(108); C5H5O(1347), C4H5-N(188); - -# Reaction 549 -chebyshev_reaction('C5H5O(1347) (+ M) <=> CO(108) + C4H5-N(188) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.54400e+01, 1.78300e+00, -1.34400e-01, -5.93600e-02], - [ 2.82200e+01, 9.65100e-02, 5.60000e-02, 2.10400e-02], - [-7.38800e-02, 1.17000e-02, 9.09400e-03, 5.74500e-03], - [-1.93600e-01, 1.58900e-02, 9.48500e-03, 3.88200e-03], - [-1.35600e-01, 1.47000e-02, 8.50600e-03, 3.18100e-03], - [-2.11300e-02, 3.91900e-03, 2.36900e-03, 9.94300e-04]]) -# Reaction index: Chemkin #550; RMG #20107 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 550 -reaction('CH2CHO(73) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #551; RMG #20110 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 551 -reaction('CH2CHO(73) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #552; RMG #20113 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 552 -reaction('CH2CHO(73) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #553; RMG #20116 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 553 -reaction('CH2CHO(73) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #554; RMG #20119 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 554 -reaction('CH2CHO(73) + C8H11O(10) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #555; RMG #20122 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 555 -reaction('CH2CHO(73) + C8H11O(12) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #556; RMG #20125 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); CH2CHO(73), CH2CO(107); -# Estimated from node Root_Ext-1R!H-R_N-4R->O - -# Reaction 556 -reaction('CH2CHO(73) + C8H11O(14) <=> CH2CO(107) + 2BF(1)', [1.356420e+10, 0.47, 0.0]) -# Reaction index: Chemkin #557; RMG #20144 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); CHCHO(145), CH2CHO(73); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 557 -reaction('CHCHO(145) + PB8(20) <=> CH2CHO(73) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #558; RMG #20146 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); CHCHO(145), CH2CHO(73); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 558 -reaction('CHCHO(145) + PB9(21) <=> CH2CHO(73) + 2BF(1)', [1.547936e+12, 0.025, 0.0]) -# Reaction index: Chemkin #559; RMG #20148 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); CHCHO(145), CH2CHO(73); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 559 -reaction('CHCHO(145) + PB10(22) <=> CH2CHO(73) + 2BF(1)', [1.547936e+12, 0.025, 0.0]) -# Reaction index: Chemkin #560; RMG #17608 -# PDep reaction: PDepNetwork #183 -# Flux pairs: 2BF(1), C8H12O2(2847); OH_rad(18), H_rad(19); - -# Reaction 560 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.77500e+00, -1.22200e+00, -1.26600e-01, 3.49000e-04], - [ 4.08600e+00, 8.76500e-01, -4.27200e-02, -2.84900e-02], - [ 2.76700e-01, 2.22100e-01, 5.59900e-02, -9.93400e-03], - [ 7.87600e-02, 2.41100e-02, 3.43200e-02, 4.03200e-03], - [ 7.75000e-02, 1.14900e-02, 1.12100e-02, 3.27700e-03], - [ 2.19300e-02, 2.84800e-03, 5.81000e-03, 1.70100e-03]]) -# Reaction index: Chemkin #561; RMG #18816 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 561 -reaction('O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2847)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #562; RMG #18826 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2847); - -# Reaction 562 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.29100e+00, 5.15100e-01, -9.57100e-02, 3.34700e-03], - [ 1.22900e+01, 7.54200e-01, -9.11100e-02, -1.53900e-02], - [-3.01200e-01, 3.58200e-01, 8.30700e-03, -1.93300e-02], - [-1.62000e-01, 1.30300e-01, 2.99800e-02, -7.49300e-03], - [-8.42500e-02, 4.39000e-02, 1.90600e-02, 2.71900e-05], - [-3.95000e-02, 8.50000e-03, 1.09600e-02, 1.20000e-03]]) -# Reaction index: Chemkin #563; RMG #19198 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2847); - -# Reaction 563 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.67300e+00, -8.10800e-01, -2.25000e-01, 8.41300e-03], - [ 1.41000e+01, 1.33800e+00, -1.23100e-01, -2.93800e-02], - [-3.67200e-01, 4.72700e-01, 1.50600e-02, -1.48400e-02], - [-2.15800e-01, 1.86600e-01, 1.78900e-02, -6.86600e-03], - [-8.33200e-02, 1.10500e-01, 1.24700e-02, -5.90100e-03], - [-6.07100e-02, 4.88200e-02, 1.41800e-02, -3.26900e-03]]) -# Reaction index: Chemkin #564; RMG #20331 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(14); - -# Reaction 564 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.48600e+01, 1.90600e+00, -5.70200e-02, -2.45200e-02], - [ 3.48800e+01, 5.83400e-02, 3.98100e-02, 2.07900e-02], - [-8.84900e-01, 3.93000e-02, 1.97200e-02, 4.82500e-03], - [-4.72800e-01, 1.76800e-02, 8.14400e-03, 1.53300e-03], - [-2.07800e-01, -1.52700e-02, -7.98100e-03, -1.92000e-03], - [-8.45800e-02, -7.28600e-03, -3.63600e-03, -9.53100e-04]]) -# Reaction index: Chemkin #565; RMG #17634 -# PDep reaction: PDepNetwork #183 -# Flux pairs: 2BF(1), C8H12O2(2871); OH_rad(18), H_rad(19); - -# Reaction 565 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.50900e+00, -1.21100e+00, -1.28600e-01, 5.90700e-04], - [ 4.24300e+00, 8.74200e-01, -3.89800e-02, -2.91500e-02], - [ 3.29200e-01, 2.17800e-01, 5.67600e-02, -9.33300e-03], - [ 6.73300e-02, 2.29400e-02, 3.38000e-02, 4.30900e-03], - [ 5.93100e-02, 1.14900e-02, 1.09600e-02, 3.28100e-03], - [ 1.36100e-02, 2.72200e-03, 5.75200e-03, 1.70000e-03]]) -# Reaction index: Chemkin #566; RMG #18818 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 566 -reaction('O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2871)', [4.000000e+10, -0.0, 1.371]) -# Reaction index: Chemkin #567; RMG #18828 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2871); - -# Reaction 567 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.60000e+00, 5.25100e-01, -9.80600e-02, 3.84000e-03], - [ 1.24800e+01, 7.57900e-01, -8.88400e-02, -1.63600e-02], - [-2.55900e-01, 3.55000e-01, 1.06000e-02, -1.93500e-02], - [-1.73200e-01, 1.27900e-01, 3.05400e-02, -7.10600e-03], - [-1.01900e-01, 4.29900e-02, 1.90000e-02, 2.17700e-04], - [-4.76500e-02, 7.96300e-03, 1.09200e-02, 1.25700e-03]]) -# Reaction index: Chemkin #568; RMG #19223 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2871); - -# Reaction 568 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.93100e+00, -7.96500e-01, -2.27200e-01, 8.46600e-03], - [ 1.42500e+01, 1.34000e+00, -1.19900e-01, -2.99500e-02], - [-3.14900e-01, 4.71000e-01, 1.59500e-02, -1.46600e-02], - [-2.29500e-01, 1.86100e-01, 1.82400e-02, -6.97100e-03], - [-1.02400e-01, 1.10300e-01, 1.29100e-02, -5.96900e-03], - [-6.94400e-02, 4.83500e-02, 1.44700e-02, -3.21500e-03]]) -# Reaction index: Chemkin #569; RMG #20515 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(2847); - -# Reaction 569 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.73000e+00, 8.13100e-01, -1.53500e-01, 2.31000e-03], - [ 2.64300e+00, 1.07300e+00, -1.05000e-01, -3.29700e-02], - [-5.10700e-01, 4.02900e-01, 4.49800e-02, -2.00600e-02], - [-2.80700e-01, 1.33700e-01, 3.57500e-02, 7.12800e-03], - [-1.76200e-01, 6.98400e-02, 4.71800e-03, 1.00200e-02], - [-1.09800e-01, 3.87800e-02, -3.82400e-03, 4.36100e-03]]) -# Reaction index: Chemkin #570; RMG #20433 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), 2BF_radical_3(8); - -# Reaction 570 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.84900e+01, 5.64700e-01, -2.52400e-01, -1.60700e-02], - [ 2.37800e+01, 8.37000e-01, 2.62100e-02, -1.71300e-02], - [-1.00100e+00, 2.73700e-01, 6.15800e-02, -2.43300e-02], - [-5.46700e-01, 1.32600e-01, 4.58500e-02, 6.28300e-03], - [-3.05300e-01, 5.12500e-02, 1.85300e-02, 1.01800e-02], - [-1.46800e-01, -8.88000e-03, 6.63400e-03, 3.60900e-03]]) -# Reaction index: Chemkin #571; RMG #20481 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), 2BF_radical_3(8); - -# Reaction 571 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.72400e+01, 8.03900e-01, -1.25400e-01, 3.17600e-02], - [ 2.33600e+01, 7.66000e-01, -3.54700e-02, -4.59700e-02], - [-6.76700e-01, 3.20700e-01, 7.58400e-02, -2.73500e-02], - [-3.43700e-01, 1.16200e-01, 4.04500e-02, 5.73200e-03], - [-1.38500e-01, 1.37300e-02, 6.50800e-03, 9.30900e-03], - [-3.47400e-02, -3.55800e-02, 1.35000e-03, 5.19800e-03]]) -# Reaction index: Chemkin #572; RMG #20587 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(14); - -# Reaction 572 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.46000e+01, 1.80900e+00, -1.16600e-01, -5.12900e-02], - [ 3.47300e+01, 1.96700e-03, 6.71300e-03, 6.94500e-03], - [-1.48300e+00, 8.27500e-02, 4.74200e-02, 1.77100e-02], - [-5.27200e-01, 4.53500e-02, 2.46200e-02, 8.47900e-03], - [-2.28100e-01, 4.65000e-03, 3.13400e-03, 2.24300e-03], - [-1.34400e-01, 9.66100e-03, 5.52200e-03, 2.10300e-03]]) -# Reaction index: Chemkin #573; RMG #18940 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3189); - -# Reaction 573 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.15000e+01, 7.54400e-01, -2.63900e-01, 1.34500e-02], - [ 2.56000e+01, 6.40600e-01, -4.12300e-02, -6.44800e-02], - [-1.80400e-01, 1.84200e-01, 8.46600e-02, -1.93600e-02], - [-1.93400e-01, 1.13400e-01, 4.74000e-02, 4.79700e-03], - [-1.45100e-01, 8.74900e-02, 2.34700e-02, 3.19700e-03], - [-7.99000e-02, 2.69400e-02, 1.56600e-02, 2.78800e-03]]) -# Reaction index: Chemkin #574; RMG #19024 -# PDep reaction: PDepNetwork #183 -# Flux pairs: 2BF(1), C8H12O2(3189); OH_rad(18), H_rad(19); - -# Reaction 574 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.83200e+00, -1.16500e+00, -2.52200e-01, 1.19100e-02], - [ 1.56500e+01, 7.08800e-01, -1.45200e-02, -6.60300e-02], - [ 8.93900e-02, 1.70600e-01, 9.62000e-02, -1.32500e-02], - [-1.26300e-02, 8.24000e-02, 4.66900e-02, 1.08600e-02], - [ 2.06400e-03, 6.63000e-02, 1.98600e-02, 5.69400e-03], - [-2.56200e-02, 1.71500e-02, 1.24100e-02, 3.50100e-03]]) -# Reaction index: Chemkin #575; RMG #19087 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3189); - -# Reaction 575 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.13900e+01, 9.17100e-01, -2.65300e-01, 2.25900e-02], - [ 2.56700e+01, 5.32100e-01, 2.24700e-02, -5.74700e-02], - [-1.83600e-01, 1.47200e-01, 6.18700e-02, -9.28000e-03], - [-1.82500e-01, 1.12800e-01, 2.90600e-02, -2.18200e-03], - [-1.43000e-01, 8.23500e-02, 1.84100e-02, -3.06900e-03], - [-7.38100e-02, 2.41400e-02, 1.36200e-02, 1.90300e-03]]) -# Reaction index: Chemkin #576; RMG #19264 -# Template reaction: Disproportionation -# Flux pairs: C8H12O2(3189), C8H13O2(2841); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 576 -reaction('C8H12O2(3189) + PB8(20) <=> 2BF(1) + C8H13O2(2841)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #577; RMG #19272 -# Template reaction: Disproportionation -# Flux pairs: C8H12O2(3189), C8H13O2(2841); PB9(21), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 577 -reaction('C8H12O2(3189) + PB9(21) <=> 2BF(1) + C8H13O2(2841)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #578; RMG #19280 -# Template reaction: Disproportionation -# Flux pairs: C8H12O2(3189), C8H13O2(2841); PB10(22), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 578 -reaction('C8H12O2(3189) + PB10(22) <=> 2BF(1) + C8H13O2(2841)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #579; RMG #19325 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C8H12O2(3189), C8H13O2(2841); -# Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 579 -reaction('hydroperoxyl(17) + C8H12O2(3189) <=> O2(16) + C8H13O2(2841)', [5.689542e-02, 4.126, 21.217]) -# Reaction index: Chemkin #580; RMG #22503 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(3210); - -# Reaction 580 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.59000e+00, 2.00400e+00, -7.44300e-03, -5.45300e-04], - [ 4.22100e-01, 8.89200e-02, -3.06900e-02, 3.00800e-03], - [-9.00400e-02, 1.47100e-01, -2.54900e-02, -2.23500e-03], - [-9.55000e-02, 1.00200e-01, -3.71900e-04, -2.96000e-03], - [-7.16100e-02, 4.36500e-02, -5.10700e-04, 2.78100e-03], - [-4.85000e-02, 2.88200e-02, -1.09600e-02, 2.60000e-03]]) -# Reaction index: Chemkin #581; RMG #22649 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(2847); - -# Reaction 581 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.09500e+00, 2.18800e+00, -2.64000e-01, -5.64000e-02], - [-2.15800e+00, 1.21800e+00, 6.50500e-02, 2.38200e-03], - [-1.31700e+00, 4.14400e-01, 3.70600e-02, 4.95000e-03], - [-6.17000e-01, 1.12100e-01, 5.10200e-02, 1.03100e-03], - [-2.72800e-01, -4.39000e-03, 2.72300e-02, 6.33300e-03], - [-1.15700e-01, -3.43300e-02, 3.02100e-03, 3.78000e-03]]) -# Reaction index: Chemkin #582; RMG #22495 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(2871); - -# Reaction 582 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.55500e+00, 2.74600e+00, -2.13900e-02, -1.09600e-02], - [-2.09900e+00, 8.74400e-01, -4.92600e-02, 1.58700e-02], - [-1.22400e+00, 4.24100e-01, 2.06400e-02, -1.43600e-02], - [-6.33300e-01, 8.58500e-02, 4.75800e-02, 3.92600e-04], - [-2.58200e-01, -4.66200e-02, 1.46600e-02, 7.99700e-03], - [-7.30300e-02, -4.96700e-02, -4.91500e-03, 1.98100e-03]]) -# Reaction index: Chemkin #583; RMG #20961 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(3210); - -# Reaction 583 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.51500e+00, 4.52300e-01, -9.02700e-03, -8.79400e-03], - [ 1.36400e+01, 5.14200e-01, -7.32900e-02, 1.69700e-02], - [-3.25800e-01, 4.46700e-01, -4.14400e-02, -1.74600e-02], - [-3.53800e-01, 2.99200e-01, 6.44600e-03, -1.27300e-02], - [-2.22700e-01, 1.47500e-01, 1.57800e-02, -6.28800e-03], - [-1.12400e-01, 5.71600e-02, 1.31300e-02, -3.80800e-03]]) -# Reaction index: Chemkin #584; RMG #20706 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), C8H12O2(2847); - -# Reaction 584 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.88900e+00, 2.57200e-01, -2.64300e-01, -5.57200e-02], - [ 1.13000e+01, 1.22300e+00, 6.11600e-02, 3.77800e-03], - [-9.95300e-01, 3.83900e-01, 4.74500e-02, 2.83800e-03], - [-5.26600e-01, 8.43500e-02, 5.28600e-02, 3.00500e-03], - [-2.52500e-01, -9.97300e-03, 2.35700e-02, 7.74800e-03], - [-1.09700e-01, -3.12400e-02, 1.10300e-03, 3.69100e-03]]) -# Reaction index: Chemkin #585; RMG #20707 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), 2BF_radical_3(8); - -# Reaction 585 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.52000e+01, 6.64900e-02, -6.69300e-02, -1.65100e-02], - [ 2.32500e+01, 3.46800e-01, 6.04800e-03, 2.21100e-02], - [-2.20800e-01, 1.93200e-01, -4.74000e-02, -4.07100e-03], - [-1.48800e-01, 1.62200e-01, -2.13400e-02, -2.80600e-03], - [-1.12900e-01, 1.07100e-01, -7.77300e-03, -3.04800e-03], - [-7.63000e-02, 5.96600e-02, 9.35700e-05, -2.95700e-03]]) -# Reaction index: Chemkin #586; RMG #20708 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(14); - -# Reaction 586 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.09800e+01, 1.65600e-01, -9.49800e-02, -1.38100e-02], - [ 3.30100e+01, 4.66200e-01, -4.30000e-02, 2.81600e-02], - [-1.06000e+00, 2.62100e-01, -4.90300e-02, -6.91100e-03], - [-4.45600e-01, 1.54700e-01, -1.57900e-03, -8.61700e-03], - [-2.31400e-01, 7.39600e-02, 1.32200e-02, -5.83900e-03], - [-9.50200e-02, 3.21400e-02, 7.73300e-03, -2.48100e-03]]) -# Reaction index: Chemkin #587; RMG #21384 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_2(6), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 587 -reaction('2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #588; RMG #21388 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 588 -reaction('2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #589; RMG #21392 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 589 -reaction('2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.358]) -# Reaction index: Chemkin #590; RMG #21396 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 590 -reaction('2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #591; RMG #21400 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(10), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 591 -reaction('C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #592; RMG #21404 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(12), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 592 -reaction('C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #593; RMG #21408 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(14), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 593 -reaction('C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #594; RMG #21439 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_2(6), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 594 -reaction('2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #595; RMG #21443 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 595 -reaction('2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #596; RMG #21447 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 596 -reaction('2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.563]) -# Reaction index: Chemkin #597; RMG #21451 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 597 -reaction('2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [3.941700e+12, -0.039, 0.0]) -# Reaction index: Chemkin #598; RMG #21455 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(10), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 598 -reaction('C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #599; RMG #21459 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(12), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 599 -reaction('C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #600; RMG #21463 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(14), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 600 -reaction('C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #601; RMG #334 -# Library reaction: CurranPentane -# Flux pairs: O2(16), C2H5O2(128); C2H5(127), C2H5O2(128); - -# Reaction 601 -pdep_arrhenius('O2(16) + C2H5(127) <=> C2H5O2(128)', - [(0.04, 'atm'), 3.398000e+53, -13.9, 9.279], - [(1.0, 'atm'), 9.362000e+59, -15.28, 14.24], - [(10.0, 'atm'), 1.262000e+60, -14.91, 16.24]) -# Reaction index: Chemkin #602; RMG #342 -# Library reaction: CurranPentane -# Flux pairs: C2H5O2(128), hydroperoxyl(17); C2H5O2(128), C2H4(103); - -# Reaction 602 -pdep_arrhenius('C2H5O2(128) <=> hydroperoxyl(17) + C2H4(103)', - [(0.04, 'atm'), 1.782000e+32, -7.1, 32.84], - [(1.0, 'atm'), 2.701000e+37, -8.47, 35.84], - [(10.0, 'atm'), 1.980000e+38, -8.46, 37.9]) -# Reaction index: Chemkin #603; RMG #22863 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(3210); - -# Reaction 603 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.81600e-01, 1.98500e+00, -1.34700e-02, -4.41000e-03], - [ 3.23500e+00, 4.80500e-02, -2.83600e-03, 7.42600e-03], - [-2.93300e-01, 6.72500e-02, -2.48200e-02, -1.54400e-03], - [-1.33600e-01, 8.28900e-02, -8.93900e-03, -1.01700e-03], - [-1.23200e-01, 5.11900e-02, 1.14200e-03, -1.11600e-03], - [-6.26800e-02, 2.08100e-02, 1.63400e-03, 1.04000e-03]]) -# Reaction index: Chemkin #604; RMG #22865 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(2847); - -# Reaction 604 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.63200e+00, 1.66900e+00, -3.04900e-01, -5.54500e-02], - [ 6.52500e-01, 1.17000e+00, 1.24700e-01, -4.79700e-03], - [-1.38400e+00, 4.28900e-01, 1.02000e-02, 8.84900e-03], - [-6.52300e-01, 2.67600e-01, 2.25400e-02, -1.04600e-03], - [-3.98100e-01, 1.03400e-01, 2.13100e-02, 6.80300e-04], - [-2.03200e-01, 4.09700e-03, 6.71300e-03, 2.48100e-03]]) -# Reaction index: Chemkin #605; RMG #22864 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(2871); - -# Reaction 605 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.10600e+00, 2.35700e+00, -3.94500e-02, -2.52100e-02], - [ 6.29600e-01, 8.45000e-01, 3.24900e-02, 2.27100e-02], - [-1.37900e+00, 3.99300e-01, -2.65800e-02, -3.28100e-03], - [-7.26800e-01, 2.40100e-01, 1.09900e-02, -3.78800e-03], - [-4.20700e-01, 7.78900e-02, 1.58700e-02, 2.07300e-03], - [-1.87500e-01, -6.46900e-04, 5.23200e-03, 2.27900e-03]]) -# Reaction index: Chemkin #606; RMG #22317 -# PDep reaction: PDepNetwork #236 -# Flux pairs: C4H5(3408), C4H5-N(188); - -# Reaction 606 -chebyshev_reaction('C4H5(3408) (+ M) <=> C4H5-N(188) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.84400e+00, 2.34300e-01, -1.70600e-01, 4.88300e-02], - [ 5.66500e+00, 1.82900e+00, 1.78200e-01, -8.08900e-02], - [-3.98200e-02, 1.03700e-01, -3.86500e-02, -1.59400e-02], - [-1.43900e-01, -2.00800e-01, -3.26200e-02, 2.76900e-02], - [-1.68100e-02, 1.56400e-03, 2.40600e-02, 1.42200e-02], - [-1.39400e-02, 3.40600e-02, 4.50900e-04, -9.18400e-03]]) -# Reaction index: Chemkin #607; RMG #20333 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), C8H12O2(3461); - -# Reaction 607 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.14500e+01, 2.50100e+00, 2.09600e-03, 1.29700e-02], - [ 1.66100e+01, 6.05000e-01, -6.22100e-02, 1.48200e-02], - [-6.33600e-01, 3.84800e-01, -2.99700e-02, -1.47200e-02], - [-4.57000e-01, 1.84000e-01, 7.38600e-04, -1.07200e-02], - [-2.99400e-01, 7.18900e-02, 1.45900e-02, -4.81000e-03], - [-1.68200e-01, 1.43200e-02, 1.43100e-02, -9.17900e-04]]) -# Reaction index: Chemkin #608; RMG #20592 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(3461); - -# Reaction 608 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.09000e+01, 2.08600e+00, -2.17700e-01, -5.11100e-02], - [ 1.59600e+01, 7.93900e-01, 1.51500e-02, 2.13600e-02], - [-7.02100e-01, 3.81100e-01, -1.94800e-02, -4.25600e-03], - [-4.95900e-01, 2.28900e-01, 2.36300e-02, -7.88300e-03], - [-2.87200e-01, 9.80300e-02, 3.03400e-02, -1.37000e-03], - [-1.57100e-01, 1.26400e-02, 1.58500e-02, 8.14300e-04]]) -# Reaction index: Chemkin #609; RMG #20822 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), C8H12O2(3461); - -# Reaction 609 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.97800e+01, 1.07300e+00, -2.95300e-01, -4.39400e-02], - [ 1.63800e+01, 1.05100e+00, 2.08900e-01, -1.23600e-03], - [-3.38300e-01, -5.80700e-02, 4.89700e-02, 3.20000e-02], - [-2.65600e-01, -2.19900e-02, -1.70300e-02, 1.31900e-02], - [-1.78600e-01, 4.38900e-02, -3.59100e-03, 3.13900e-04], - [-1.29700e-01, 2.02100e-02, 3.57500e-04, 1.05900e-04]]) -# Reaction index: Chemkin #610; RMG #22207 -# PDep reaction: PDepNetwork #60 -# Flux pairs: C5H5O(1326), C5H5O(1347); hydroperoxyl(17), hydroperoxyl(17); - -# Reaction 610 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> hydroperoxyl(17) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.39600e+01, -6.06300e-02, -4.06900e-02, -2.12600e-02], - [ 2.57200e+01, 3.93600e-02, 2.57500e-02, 1.27400e-02], - [ 3.02500e-01, 6.89500e-04, 7.36200e-04, 6.69500e-04], - [ 8.93800e-02, 3.51100e-04, 2.43900e-04, 1.39200e-04], - [ 2.49800e-02, 2.98400e-04, 2.02100e-04, 1.07600e-04], - [ 6.39300e-03, 1.19700e-04, 8.32400e-05, 4.66000e-05]]) -# Reaction index: Chemkin #611; RMG #4456 -# Library reaction: JetSurF2.0 -# Flux pairs: c-C4H5(852), C2H4(103); H_rad(19), hcch(101); - -# Reaction 611 -reaction('H_rad(19) + c-C4H5(852) <=> hcch(101) + C2H4(103)', [1.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #612; RMG #4458 -# Library reaction: JetSurF2.0 -# Flux pairs: c-C4H5(852), CH2CHO(73); O2(16), CH2CO(107); - -# Reaction 612 -reaction('O2(16) + c-C4H5(852) <=> CH2CO(107) + CH2CHO(73)', [4.800000e+11, 0.0, 19.0]) -# Reaction index: Chemkin #613; RMG #19911 -# PDep reaction: PDepNetwork #221 -# Flux pairs: C4H5-N(188), c-C4H5(852); - -# Reaction 613 -chebyshev_reaction('C4H5-N(188) (+ M) <=> c-C4H5(852) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.66700e+00, 4.32300e-01, -1.07200e-01, 9.63100e-03], - [ 7.03600e+00, 6.03600e-01, -9.96600e-02, -1.43200e-02], - [-4.00500e-01, 2.82100e-01, -5.68900e-03, -1.91400e-02], - [-1.60100e-01, 8.86300e-02, 2.11100e-02, -7.63800e-03], - [-5.79200e-02, 1.64700e-02, 1.33700e-02, 7.52900e-04], - [-2.00200e-02, 7.41700e-04, 2.88800e-03, 2.27900e-03]]) -# Reaction index: Chemkin #614; RMG #22053 -# PDep reaction: PDepNetwork #236 -# Flux pairs: C4H5(3408), c-C4H5(852); - -# Reaction 614 -chebyshev_reaction('C4H5(3408) (+ M) <=> c-C4H5(852) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.17900e+00, 7.85000e-01, -2.01200e-01, 1.38500e-02], - [ 3.80200e+00, 6.78500e-01, -4.16300e-02, -5.03200e-02], - [-4.16200e-01, 1.90000e-01, 2.30900e-02, -1.05400e-02], - [-1.60500e-01, 9.18200e-03, 2.21600e-02, 6.38800e-03], - [-5.12900e-02, 2.35900e-04, 9.63600e-03, 5.78500e-03], - [-1.83000e-02, 1.43700e-02, 4.61700e-03, 2.21600e-03]]) -# Reaction index: Chemkin #615; RMG #22494 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(3601); - -# Reaction 615 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3601) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.23000e+00, 3.79800e+00, -4.48500e-02, -3.94800e-03], - [-2.91000e+00, 2.24300e-01, 5.70600e-02, 4.26900e-03], - [-3.50800e-01, -4.68000e-02, -1.55300e-02, 5.61200e-05], - [-4.74300e-02, 1.92200e-02, -5.43200e-03, -1.06300e-03], - [-7.92500e-02, 2.34400e-02, 5.07800e-03, -8.17200e-04], - [-5.05800e-02, 2.82600e-03, 7.53100e-03, 2.63100e-04]]) -# Reaction index: Chemkin #616; RMG #22650 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(3461); - -# Reaction 616 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.15400e+00, 3.03100e+00, -2.90900e-01, -4.44800e-02], - [ 3.25400e+00, 1.03800e+00, 2.15100e-01, -5.17400e-03], - [-6.82400e-01, -7.23300e-02, 6.31700e-02, 2.89600e-02], - [-3.25800e-01, -4.74500e-02, -7.07800e-03, 1.29600e-02], - [-1.73900e-01, 2.34500e-02, 1.32200e-03, 8.14900e-05], - [-1.22000e-01, 6.81300e-03, 3.48300e-03, -3.36100e-04]]) -# Reaction index: Chemkin #617; RMG #22651 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), 2BF_radical_3(8); - -# Reaction 617 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.59900e+00, 1.93000e+00, -4.17200e-02, -1.74600e-02], - [ 1.04400e+01, 9.21000e-02, 5.38500e-02, 2.14900e-02], - [-3.77500e-01, -2.20600e-02, -1.13500e-02, -3.15400e-03], - [-6.88300e-02, 4.67200e-04, -2.90100e-04, -5.47700e-04], - [-7.46800e-03, 2.62700e-04, 3.59400e-05, -1.15400e-04], - [-1.73800e-03, -1.36400e-03, -7.96100e-04, -3.32500e-04]]) -# Reaction index: Chemkin #618; RMG #22652 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(14); - -# Reaction 618 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.34000e+01, 1.94000e+00, -3.97400e-02, -2.00700e-02], - [ 2.03800e+01, 6.93300e-02, 4.50800e-02, 2.20700e-02], - [-1.14000e+00, -1.20500e-02, -7.02000e-03, -2.56900e-03], - [-3.57100e-01, 3.70000e-03, 2.14800e-03, 7.89000e-04], - [-1.44000e-01, 3.05600e-03, 2.04300e-03, 1.05200e-03], - [-3.94300e-02, -2.23300e-03, -1.44100e-03, -6.91900e-04]]) -# Reaction index: Chemkin #619; RMG #22866 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(3461); - -# Reaction 619 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.86800e+00, 2.87000e+00, -3.04500e-01, -4.17800e-02], - [ 7.37700e+00, 1.09200e+00, 1.80600e-01, -1.32300e-02], - [-6.52500e-01, 2.88400e-02, 8.48800e-02, 2.01000e-02], - [-3.96600e-01, -4.03900e-02, 1.04900e-02, 1.69900e-02], - [-2.51100e-01, 4.01600e-03, -5.00200e-04, 3.76200e-03], - [-1.40000e-01, -1.89100e-03, -3.58900e-04, -1.59400e-04]]) -# Reaction index: Chemkin #620; RMG #22867 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), 2BF_radical_3(8); - -# Reaction 620 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.23100e+01, 1.92200e+00, -4.62600e-02, -1.92100e-02], - [ 1.50800e+01, 9.74000e-02, 5.65700e-02, 2.22200e-02], - [-3.39100e-01, -1.86400e-02, -9.02900e-03, -1.95200e-03], - [-1.98300e-01, 9.59900e-04, 9.31900e-05, -2.93500e-04], - [-1.31900e-01, -2.33300e-04, -2.93700e-04, -2.75400e-04], - [-4.35800e-02, -2.15900e-03, -1.29500e-03, -5.62700e-04]]) -# Reaction index: Chemkin #621; RMG #22868 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(14); - -# Reaction 621 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.87800e+01, 1.93800e+00, -4.11600e-02, -2.07800e-02], - [ 2.54800e+01, 6.87400e-02, 4.46500e-02, 2.18000e-02], - [-9.38200e-01, -1.08900e-02, -6.23400e-03, -2.15400e-03], - [-4.57900e-01, 4.91100e-03, 2.96100e-03, 1.21500e-03], - [-2.75800e-01, 3.76000e-03, 2.51000e-03, 1.29000e-03], - [-8.97000e-02, -2.04200e-03, -1.31400e-03, -6.25100e-04]]) -# Reaction index: Chemkin #622; RMG #23723 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(1422); C6H6O(1445), C8H10O(1422); - -# Reaction 622 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.70800e+01, 3.60000e-01, -3.57300e-01, -4.23800e-02], - [ 1.74200e+01, 1.31900e+00, 1.02000e-01, -3.21300e-02], - [-6.47500e-01, 2.83900e-01, 1.28000e-01, 4.51800e-04], - [-2.96300e-01, -7.51200e-02, 4.51500e-02, 1.97400e-02], - [-7.19900e-02, -7.18000e-02, -1.16900e-02, 1.09400e-02], - [-2.08200e-02, -3.43700e-03, -1.34700e-02, -1.23900e-03]]) -# Reaction index: Chemkin #623; RMG #24251 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), C8H12O2(2847); - -# Reaction 623 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.51200e-01, -2.55500e-01, -3.31200e-01, -2.65700e-02], - [ 8.98900e+00, 1.19400e+00, -8.06300e-03, -3.55000e-02], - [-4.74800e-01, 4.98900e-01, -2.36800e-02, 1.57200e-02], - [-3.03100e-01, 2.72100e-01, -6.34300e-03, -3.94000e-03], - [-2.00200e-01, 1.22300e-01, 1.55200e-02, -5.37800e-03], - [-1.42100e-01, 3.22500e-02, 1.02200e-02, 1.40600e-03]]) -# Reaction index: Chemkin #624; RMG #20514 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(3525); - -# Reaction 624 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3525) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.71700e-01, 5.89900e-01, -7.29800e-02, -1.97700e-02], - [ 8.26700e+00, 6.49900e-01, -8.80900e-02, 2.39100e-02], - [-4.65100e-01, 5.15500e-01, -7.43200e-02, -2.54800e-03], - [-3.61900e-01, 3.14500e-01, -1.39000e-03, -1.72500e-02], - [-2.14500e-01, 1.35700e-01, 2.66400e-02, -5.49100e-03], - [-1.19000e-01, 5.42100e-02, 1.81600e-02, 1.94100e-03]]) -# Reaction index: Chemkin #625; RMG #24253 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), C8H12O2(3210); - -# Reaction 625 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.21000e+00, -9.79400e-01, -1.17400e-01, -4.09500e-03], - [ 1.54000e+01, 1.33000e+00, -1.78900e-01, -7.59300e-03], - [-2.11300e-01, 7.26600e-01, -2.77100e-03, -4.12300e-02], - [-2.40300e-01, 2.78500e-01, 5.94300e-02, -7.69000e-03], - [-1.42000e-01, 8.91100e-02, 2.56900e-02, 9.35700e-03], - [-1.19700e-01, 4.15300e-02, 2.99600e-03, 1.49700e-03]]) -# Reaction index: Chemkin #626; RMG #22731 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(3525); - -# Reaction 626 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3525) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.56500e+00, 1.28100e+00, -1.19800e-01, -5.09400e-03], - [-8.89300e-01, 1.59700e+00, -1.53300e-01, -2.45400e-03], - [-1.11000e+00, 6.35000e-01, 2.48000e-02, -3.26900e-02], - [-4.74900e-01, 9.13000e-02, 5.34000e-02, -3.34700e-03], - [-1.42600e-01, -2.56100e-02, 6.21600e-03, 5.75100e-03], - [-6.07100e-02, -2.63800e-03, -6.71900e-03, -1.06600e-03]]) -# Reaction index: Chemkin #627; RMG #23011 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(3525); - -# Reaction 627 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3525) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.53000e+00, 8.47400e-01, -8.69800e-02, -1.98300e-02], - [ 2.03900e+00, 1.38700e+00, -7.87500e-02, 1.78700e-02], - [-1.03000e+00, 6.65300e-01, -4.67600e-02, -2.06900e-02], - [-5.80000e-01, 2.74300e-01, 2.94300e-02, -1.27800e-02], - [-3.37400e-01, 4.48900e-02, 1.68600e-02, 2.12700e-03], - [-1.51300e-01, 7.74300e-05, -9.43100e-03, 2.18500e-03]]) -# Reaction index: Chemkin #628; RMG #24255 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), C8H12O2(3461); - -# Reaction 628 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31100e+01, 7.84600e-01, -3.60500e-01, -4.10000e-02], - [ 1.72100e+01, 1.58800e+00, -7.09200e-02, -1.68900e-02], - [-6.19700e-01, 5.44900e-01, 1.74600e-02, -2.61100e-02], - [-3.43800e-01, 1.57000e-01, 4.81100e-02, 4.23700e-03], - [-1.88600e-01, 4.23600e-02, 2.28900e-02, 1.08600e-02], - [-1.57700e-01, 1.36000e-02, 7.24100e-03, -4.35800e-04]]) -# Reaction index: Chemkin #629; RMG #24256 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), 2BF_radical_3(8); - -# Reaction 629 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.89500e+01, -8.50000e-02, -3.59000e-01, 3.30000e-02], - [ 2.39200e+01, 1.45500e+00, 4.09400e-02, -1.05000e-01], - [-6.83900e-01, 3.81900e-01, 1.40100e-01, -1.43500e-02], - [-1.97100e-01, 5.29200e-02, 4.22700e-02, 2.23600e-02], - [-8.12800e-02, 5.18700e-03, -5.02100e-03, 8.48000e-03], - [-8.90800e-02, -7.53400e-03, 2.46200e-03, -3.14500e-04]]) -# Reaction index: Chemkin #630; RMG #24257 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(14); - -# Reaction 630 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.61100e+01, 1.39700e+00, -3.18700e-01, -1.01400e-01], - [ 3.49300e+01, 3.30800e-01, 1.41300e-01, 1.64800e-02], - [-1.53400e+00, 5.78800e-02, 5.09100e-02, 3.03400e-02], - [-3.64800e-01, 9.44900e-04, 4.91600e-03, 6.93300e-03], - [-1.60200e-01, 1.13200e-02, 3.44200e-03, -6.13100e-05], - [-1.84700e-01, 3.15100e-02, 1.60300e-02, 3.96000e-03]]) -# Reaction index: Chemkin #631; RMG #38533 -# PDep reaction: PDepNetwork #396 -# Flux pairs: C2H2O(2693), CHCHO(145); - -# Reaction 631 -chebyshev_reaction('C2H2O(2693) (+ M) <=> CHCHO(145) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.56900e+00, 2.22700e+00, 9.34300e-02, 4.11400e-02], - [ 2.30200e-01, -6.54200e-02, -1.13200e-01, -3.70200e-02], - [ 1.99000e-01, 6.18500e-02, -2.75400e-02, -1.23700e-02], - [ 2.73400e-02, 5.93800e-02, -3.80200e-03, -1.63400e-03], - [-4.13200e-02, 3.51700e-02, 1.65500e-03, 5.94900e-04], - [-4.42000e-02, 1.58600e-02, 2.19400e-03, 4.48100e-04]]) -# Reaction index: Chemkin #632; RMG #38624 -# PDep reaction: PDepNetwork #396 -# Flux pairs: C2H2O(2693), CH2CO(107); - -# Reaction 632 -chebyshev_reaction('C2H2O(2693) (+ M) <=> CH2CO(107) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.77900e+00, 2.01900e+00, -1.18700e-02, -3.62100e-03], - [-4.60000e-01, 5.32200e-02, -1.01200e-02, -2.18100e-04], - [-1.66000e-01, 4.08800e-02, -9.32100e-03, -1.27300e-03], - [-9.08200e-02, 2.96900e-02, -5.28000e-03, -8.02700e-04], - [-4.89000e-02, 1.86400e-02, -2.13900e-03, -4.93900e-04], - [-2.24600e-02, 1.00800e-02, -3.24400e-04, -3.02500e-04]]) -# Reaction index: Chemkin #633; RMG #1115 -# Library reaction: CurranPentane -# Flux pairs: H_rad(19), PC4H9(264); C4H8-1(270), PC4H9(264); - -# Reaction 633 -reaction('H_rad(19) + C4H8-1(270) <=> PC4H9(264)', [2.500000e+11, 0.51, 2.62]) -# Reaction index: Chemkin #634; RMG #1118 -# Library reaction: CurranPentane -# Flux pairs: PC4H9(264), C4H8-1(270); O2(16), hydroperoxyl(17); - -# Reaction 634 -reaction('O2(16) + PC4H9(264) <=> hydroperoxyl(17) + C4H8-1(270)', [8.370000e-01, 3.59, 11.96]) -# Reaction index: Chemkin #635; RMG #4334 -# Library reaction: JetSurF2.0 -# Flux pairs: C4H8-1(270), C2H5(127); H_rad(19), C2H4(103); - -# Reaction 635 -reaction('H_rad(19) + C4H8-1(270) <=> C2H4(103) + C2H5(127)', [1.600000e+22, -2.39, 11.18]) -# Reaction index: Chemkin #636; RMG #4335 -# Library reaction: JetSurF2.0 -# Flux pairs: C4H8-1(270), C3H6(177); H_rad(19), R1_44(40); - -# Reaction 636 -reaction('H_rad(19) + C4H8-1(270) <=> R1_44(40) + C3H6(177)', [3.200000e+22, -2.39, 11.18]) -# Reaction index: Chemkin #637; RMG #4346 -# Library reaction: JetSurF2.0 -# Flux pairs: PC4H9(264), C4H8-1(270); H_rad(19), H2(23); - -# Reaction 637 -reaction('H_rad(19) + PC4H9(264) <=> H2(23) + C4H8-1(270)', [1.800000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #638; RMG #12723 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), P3-2(60); 2BF(1), C4H8-1(270); - -# Reaction 638 -chebyshev_reaction('2BF(1) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.46000e+01, -9.52800e-01, -3.51600e-01, 4.97100e-02], - [ 3.30300e+01, 2.03100e+00, -1.63200e-01, -1.76900e-01], - [-4.23700e-01, 6.27300e-01, 2.45600e-01, 3.37700e-02], - [-4.97800e-01, -9.88800e-02, 6.33200e-02, 2.22800e-02], - [-1.35700e-01, -1.07000e-01, -1.00900e-02, -4.12100e-03], - [ 1.59000e-02, -6.24800e-03, 1.30100e-03, 6.88100e-03]]) -# Reaction index: Chemkin #639; RMG #12751 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), P3-2(60); NC3H7(175), C4H8-1(270); - -# Reaction 639 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.56700e+01, -1.64900e+00, -3.35800e-01, 1.27400e-02], - [ 1.09300e+01, 1.68500e+00, 1.61300e-01, -1.09100e-01], - [-1.84900e-01, 5.21800e-02, 1.57000e-01, 6.35000e-02], - [-3.29800e-01, -1.87000e-01, -2.52500e-02, 3.43000e-03], - [-9.14900e-02, -1.55200e-02, -1.17500e-02, 3.84900e-03], - [-1.09400e-02, 3.36800e-02, 2.93400e-03, 4.81300e-03]]) -# Reaction index: Chemkin #640; RMG #12779 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), P3-2(60); C8H12O(1334), C4H8-1(270); - -# Reaction 640 -chebyshev_reaction('C8H12O(1334) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.04500e+01, 4.16900e-01, -3.32900e-01, -3.13300e-02], - [ 1.81500e+01, 1.41900e+00, 1.31000e-01, -3.37300e-02], - [-3.05500e-01, 1.71400e-01, 1.07200e-01, 4.52500e-03], - [-1.96800e-01, -1.03800e-01, 3.73300e-02, 1.71100e-02], - [-5.90400e-02, -3.81300e-02, -3.16300e-03, 1.44000e-02], - [-4.07500e-02, 1.87500e-02, -8.03200e-03, 1.42200e-03]]) -# Reaction index: Chemkin #641; RMG #12807 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), P3-2(60); C8H12O(1300), C4H8-1(270); - -# Reaction 641 -chebyshev_reaction('C8H12O(1300) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47100e+01, 7.82700e-01, -1.63600e-01, 4.78700e-02], - [ 8.70100e+00, 1.08500e+00, -6.62700e-02, -1.46000e-01], - [-5.45100e-02, 2.49500e-01, 2.12500e-01, 5.40000e-02], - [-2.89900e-01, -1.68600e-01, 6.61500e-03, 2.95000e-02], - [-9.00100e-02, -6.11300e-02, -3.98200e-02, -6.44500e-03], - [ 4.43100e-03, 3.41700e-02, -1.25400e-03, -9.94300e-04]]) -# Reaction index: Chemkin #642; RMG #12835 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), P3-2(60); C8H12O(1732), C4H8-1(270); - -# Reaction 642 -chebyshev_reaction('C8H12O(1732) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.90300e+00, 1.57500e+00, -1.96700e-01, -4.33800e-02], - [ 2.15700e+00, 4.20300e-01, 1.59200e-01, 4.72400e-03], - [ 3.74700e-01, -4.03400e-02, 8.76100e-03, 2.20000e-02], - [-1.32100e-02, -1.82700e-02, -1.03400e-02, -1.00800e-03], - [-3.59400e-02, 1.97600e-02, 7.39300e-03, -5.64100e-04], - [-2.62900e-02, 7.21300e-03, 5.47600e-03, 2.62700e-03]]) -# Reaction index: Chemkin #643; RMG #12863 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), P3-2(60); C8H12O(1825), C4H8-1(270); - -# Reaction 643 -chebyshev_reaction('C8H12O(1825) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.15900e+01, 1.02200e+00, -3.02200e-01, -2.38400e-02], - [ 1.32900e+01, 7.39000e-01, 1.29400e-01, -4.38200e-02], - [-5.05700e-01, 1.06700e-01, 9.24600e-02, 1.64800e-02], - [-2.11800e-01, 5.80200e-03, 2.69200e-02, 1.88300e-02], - [-1.44100e-01, 1.85100e-02, 3.62300e-03, 3.13400e-03], - [-8.87300e-02, 1.20600e-02, 3.21500e-03, 3.12900e-04]]) -# Reaction index: Chemkin #644; RMG #12891 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), P3-2(60); C8H12O(1354), C4H8-1(270); - -# Reaction 644 -chebyshev_reaction('C8H12O(1354) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.66000e+00, 2.00000e+00, -1.17900e-05, -2.08000e-06], - [ 7.81400e+00, 2.14900e-05, 3.67000e-06, -1.08900e-06], - [-2.39700e-01, 3.93100e-06, 3.85600e-06, 2.47900e-07], - [-5.89000e-02, 4.74900e-07, 1.51300e-06, 1.32200e-06], - [-2.34100e-02, 4.80100e-07, -2.44500e-07, 2.58100e-07], - [-1.07200e-02, 6.20400e-07, -2.56700e-07, -1.09800e-07]]) -# Reaction index: Chemkin #645; RMG #15050 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), P3-2(60); C8H12O(1339), C4H8-1(270); - -# Reaction 645 -chebyshev_reaction('C8H12O(1339) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.83600e+01, 2.71900e-01, -7.31200e-02, 1.33400e-02], - [ 2.32600e+01, 4.59900e-01, -1.04900e-01, 1.14800e-02], - [-1.42700e-01, 2.97000e-01, -3.50500e-02, -9.07000e-03], - [-1.57500e-01, 1.57800e-01, 9.88900e-03, -1.56900e-02], - [-1.35200e-01, 8.03500e-02, 1.86200e-02, -9.47200e-03], - [-9.09200e-02, 4.58200e-02, 1.04400e-02, -1.51400e-03]]) -# Reaction index: Chemkin #646; RMG #16909 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), P3-2(60); C8H12O(1363), C4H8-1(270); - -# Reaction 646 -chebyshev_reaction('C8H12O(1363) (+ M) <=> P3-2(60) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.49700e+01, 1.81000e-01, -6.14100e-02, 1.13200e-02], - [ 2.10000e+01, 3.22800e-01, -1.03200e-01, 1.59400e-02], - [-6.73500e-02, 2.31000e-01, -5.97000e-02, 2.53400e-03], - [-8.70500e-02, 1.34700e-01, -1.89100e-02, -7.37000e-03], - [-7.72400e-02, 6.69800e-02, 3.32300e-03, -9.25500e-03], - [-4.63300e-02, 3.24300e-02, 8.11500e-03, -5.74500e-03]]) -# Reaction index: Chemkin #647; RMG #20271 -# PDep reaction: PDepNetwork #231 -# Flux pairs: C2H4(103), C4H8-1(270); C2H4(103), C4H8-1(270); - -# Reaction 647 -chebyshev_reaction('C2H4(103) + C2H4(103) (+ M) <=> C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47100e+01, 1.90000e-01, -2.49800e-01, -6.18900e-02], - [ 1.90000e+01, 8.81100e-01, -3.10700e-02, 7.23600e-03], - [-3.43900e-01, 4.85300e-01, 5.57900e-02, -3.78900e-03], - [-3.52400e-01, 1.12300e-01, 4.14100e-02, -1.38200e-03], - [-1.79100e-01, -1.93400e-02, 1.50800e-02, 3.94400e-03], - [-5.42300e-02, -1.68600e-02, 5.19900e-03, 3.21900e-03]]) -# Reaction index: Chemkin #648; RMG #23652 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(4192); - -# Reaction 648 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(4192) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.22600e+00, -1.14600e+00, -1.02600e-01, -1.97600e-03], - [ 1.12300e+01, 1.07400e+00, -1.53000e-01, 4.27100e-02], - [-5.28600e-01, 6.69500e-01, -4.71700e-02, -1.12800e-02], - [-7.19000e-01, 2.64300e-01, 5.57600e-02, -1.54500e-02], - [-3.59900e-01, 5.26200e-02, 4.74600e-02, 4.10100e-03], - [-1.33600e-01, 1.92400e-02, 7.12100e-03, 7.10700e-03]]) -# Reaction index: Chemkin #649; RMG #25469 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), C8H12O2(3210); - -# Reaction 649 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.24300e+01, -2.19500e+00, -2.31400e-01, 1.38100e-02], - [ 1.54100e+01, 2.13900e+00, -2.36300e-01, -6.87800e-03], - [-7.28400e-01, 6.42800e-01, 2.88400e-02, -2.88200e-02], - [-4.59800e-01, 3.17900e-02, 3.99300e-02, 1.43800e-03], - [-1.13700e-01, -1.27700e-02, -2.06700e-03, 2.60600e-03], - [-2.51700e-02, 3.06500e-02, -5.42800e-03, -1.55900e-03]]) -# Reaction index: Chemkin #650; RMG #25467 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), C8H12O2(2847); - -# Reaction 650 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.40400e+00, -1.67100e+00, -3.33900e-01, -4.04100e-02], - [ 1.06200e+01, 1.79800e+00, -2.07900e-02, -1.75900e-02], - [-1.09100e+00, 7.12500e-01, -2.41700e-02, 9.51800e-03], - [-8.62700e-01, 2.58400e-01, 1.54500e-02, -9.98000e-03], - [-3.57700e-01, 5.98400e-02, 1.39900e-02, -2.77500e-04], - [-1.00300e-01, 1.10700e-02, -1.17900e-02, 4.79900e-03]]) -# Reaction index: Chemkin #651; RMG #23943 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(4192); - -# Reaction 651 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(4192) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.45500e+00, -2.58600e-01, -1.74700e-01, 1.14800e-02], - [ 5.17300e-01, 2.12700e+00, -1.68800e-01, 1.43000e-03], - [-1.36600e+00, 6.97600e-01, 7.04300e-02, -2.74600e-02], - [-8.02900e-01, 6.19900e-02, 7.03800e-02, 1.05500e-03], - [-2.98100e-01, -9.92400e-04, 8.26200e-03, 2.51300e-03], - [-1.08100e-01, 3.97400e-02, -7.39200e-03, -2.72900e-03]]) -# Reaction index: Chemkin #652; RMG #23984 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(4192); - -# Reaction 652 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(4192) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.87400e-01, -7.20600e-01, -1.17200e-01, -5.42100e-03], - [ 3.90000e+00, 1.81200e+00, -1.32900e-01, 2.52900e-02], - [-1.04300e+00, 7.63900e-01, -4.21100e-03, -2.10200e-02], - [-8.61100e-01, 1.76600e-01, 6.78800e-02, -3.88900e-03], - [-4.21200e-01, -1.77300e-02, 1.95900e-02, 7.42000e-03], - [-1.37300e-01, 8.23100e-03, -9.15200e-03, -3.31700e-05]]) -# Reaction index: Chemkin #653; RMG #25433 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), C8H12O2(3525); - -# Reaction 653 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3525) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.97800e-01, 4.14200e-01, -1.03200e-01, 4.87700e-03], - [ 8.34400e+00, 7.32700e-01, -1.72000e-01, 4.04400e-03], - [-3.73300e-01, 5.04200e-01, -9.44000e-02, -6.61400e-03], - [-2.55000e-01, 2.65900e-01, -2.42300e-02, -1.13300e-02], - [-1.39000e-01, 1.06300e-01, 8.97200e-03, -7.43200e-03], - [-7.27300e-02, 3.57000e-02, 1.11300e-02, -9.28900e-04]]) -# Reaction index: Chemkin #654; RMG #25471 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), C8H12O2(3461); - -# Reaction 654 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.58900e+01, -1.13100e-01, -5.45600e-01, -1.08300e-02], - [ 1.68700e+01, 2.16100e+00, -3.30500e-02, -1.91800e-02], - [-9.38200e-01, 2.74200e-01, 4.58600e-02, -4.04600e-03], - [-4.85900e-01, -6.52200e-02, 2.77700e-02, 5.45600e-03], - [-1.78100e-01, -2.06000e-02, 1.02600e-02, 7.13700e-03], - [-9.30400e-02, 1.79800e-02, -2.96800e-03, 3.36500e-03]]) -# Reaction index: Chemkin #655; RMG #25472 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), 2BF_radical_3(8); - -# Reaction 655 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.19800e+01, -3.99200e-01, -4.89600e-01, 2.42100e-02], - [ 2.36900e+01, 1.29700e+00, 2.58900e-02, -6.84500e-02], - [-7.92400e-01, 1.81400e-01, 8.27400e-02, -1.53800e-02], - [-3.57700e-01, -4.33100e-02, 3.92800e-02, 1.59300e-02], - [-1.54800e-01, 1.10800e-02, -1.60000e-04, 5.30300e-03], - [-9.05800e-02, 5.67100e-02, -1.38400e-03, -4.90500e-03]]) -# Reaction index: Chemkin #656; RMG #25473 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(14); - -# Reaction 656 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.98600e+01, 1.19400e+00, -3.89700e-01, -9.85000e-02], - [ 3.55100e+01, 1.76300e-02, 2.53400e-02, 1.37100e-02], - [-1.72100e+00, -2.84500e-02, 1.69500e-02, 2.57900e-02], - [-7.06900e-01, 6.28100e-02, 2.74500e-02, 4.91500e-03], - [-2.73000e-01, 3.87300e-02, 8.83100e-03, -5.08400e-03], - [-1.21100e-01, 2.29000e-02, 8.41800e-03, 8.00500e-04]]) -# Reaction index: Chemkin #657; RMG #74 -# Library reaction: 2BF_kinetics_wo_rotors -# Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(40), P1_44(41); - -# Reaction 657 -reaction('R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_0(2)', [5.953140e-05, 4.904, 7.786]) -# Reaction index: Chemkin #658; RMG #242 -# Library reaction: CurranPentane -# Flux pairs: H_rad(19), P1_44(41); R1_44(40), P1_44(41); - -# Reaction 658 -falloff_reaction('H_rad(19) + R1_44(40) (+ M) <=> P1_44(41) (+ M)', - kf=[1.270000e+16, -0.63, 0.383], - kf0=[2.477000e+33, -4.76, 2.44], - efficiencies='CO(108):1.5 H2(23):2.0 H2O(27):6.0 P1_44(41):2.0', - falloff=Troe(A=0.783, T3=74.0, T1=2940.0, T2=6960.0)) -# Reaction index: Chemkin #659; RMG #243 -# Library reaction: CurranPentane -# Flux pairs: P1_44(41), R1_44(40); H_rad(19), H2(23); - -# Reaction 659 -reaction('H_rad(19) + P1_44(41) <=> H2(23) + R1_44(40)', [6.140000e+05, 2.5, 9.587]) -# Reaction index: Chemkin #660; RMG #261 -# Library reaction: CurranPentane -# Flux pairs: R1_44(40), P1_44(41); hydroperoxyl(17), O2(16); - -# Reaction 660 -reaction('hydroperoxyl(17) + R1_44(40) <=> O2(16) + P1_44(41)', [1.160000e+05, 2.23, -3.022]) -# Reaction index: Chemkin #661; RMG #319 -# Library reaction: CurranPentane -# Flux pairs: C2H5(127), C2H4(103); R1_44(40), P1_44(41); - -# Reaction 661 -reaction('R1_44(40) + C2H5(127) <=> P1_44(41) + C2H4(103)', [1.180000e+04, 2.45, -2.921]) -# Reaction index: Chemkin #662; RMG #1031 -# Library reaction: CurranPentane -# Flux pairs: NC3H7O2(178), NC3H7O2H(179); P1_44(41), R1_44(40); - -# Reaction 662 -reaction('P1_44(41) + NC3H7O2(178) <=> R1_44(40) + NC3H7O2H(179)', [1.120000e+13, 0.0, 24.64]) -# Reaction index: Chemkin #663; RMG #3300 -# Library reaction: NOx2018 -# Flux pairs: CH2O(86), CO(108); R1_44(40), H_rad(19); R1_44(40), P1_44(41); - -# Reaction 663 -reaction('CH2O(86) + R1_44(40) <=> H_rad(19) + CO(108) + P1_44(41)', [1.900000e+11, 0.887, 24.224]) -# Reaction index: Chemkin #664; RMG #4313 -# Library reaction: JetSurF2.0 -# Flux pairs: IC3H7(176), C3H6(177); R1_44(40), P1_44(41); - -# Reaction 664 -reaction('R1_44(40) + IC3H7(176) <=> P1_44(41) + C3H6(177)', [2.200000e+14, -0.68, 0.0]) -# Reaction index: Chemkin #665; RMG #4320 -# Library reaction: JetSurF2.0 -# Flux pairs: NC3H7(175), C3H6(177); R1_44(40), P1_44(41); - -# Reaction 665 -reaction('R1_44(40) + NC3H7(175) <=> P1_44(41) + C3H6(177)', [1.100000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #666; RMG #4351 -# Library reaction: JetSurF2.0 -# Flux pairs: PC4H9(264), C4H8-1(270); R1_44(40), P1_44(41); - -# Reaction 666 -reaction('R1_44(40) + PC4H9(264) <=> P1_44(41) + C4H8-1(270)', [1.100000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #667; RMG #11656 -# Template reaction: H_Abstraction -# Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_2(6); -# Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 667 -reaction('R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_2(6)', [1.606000e-02, 4.34, 6.61]) -# Reaction index: Chemkin #668; RMG #11657 -# Template reaction: H_Abstraction -# Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_1(4); -# Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 668 -reaction('R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_1(4)', [1.606000e-02, 4.34, 6.61]) -# Reaction index: Chemkin #669; RMG #11658 -# Template reaction: H_Abstraction -# Flux pairs: P1_44(41), R1_44(40); 2BF_radical_3(8), 2BF(1); -# From training reaction 830 used for C_methane;C_rad/H/CdCs -# Exact match found for rate rule [C_methane;C_rad/H/CdCs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 4.0 -# family: H_Abstraction - -# Reaction 669 -reaction('P1_44(41) + 2BF_radical_3(8) <=> R1_44(40) + 2BF(1)', [4.240000e-02, 4.34, 24.9]) -# Reaction index: Chemkin #670; RMG #11659 -# Template reaction: H_Abstraction -# Flux pairs: P1_44(41), R1_44(40); C8H11O(10), 2BF(1); -# From training reaction 844 used for C_methane;Cd_rad/Cd -# Exact match found for rate rule [C_methane;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 4.0 -# family: H_Abstraction - -# Reaction 670 -reaction('P1_44(41) + C8H11O(10) <=> R1_44(40) + 2BF(1)', [1.032000e-02, 4.34, 13.4]) -# Reaction index: Chemkin #671; RMG #11660 -# Template reaction: H_Abstraction -# Flux pairs: P1_44(41), R1_44(40); C8H11O(12), 2BF(1); -# From training reaction 844 used for C_methane;Cd_rad/Cd -# Exact match found for rate rule [C_methane;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 4.0 -# family: H_Abstraction - -# Reaction 671 -reaction('P1_44(41) + C8H11O(12) <=> R1_44(40) + 2BF(1)', [1.032000e-02, 4.34, 13.4]) -# Reaction index: Chemkin #672; RMG #11661 -# Template reaction: H_Abstraction -# Flux pairs: P1_44(41), R1_44(40); C8H11O(14), 2BF(1); -# Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 4.0 -# family: H_Abstraction - -# Reaction 672 -reaction('P1_44(41) + C8H11O(14) <=> R1_44(40) + 2BF(1)', [2.203579e-02, 4.34, 9.811]) -# Reaction index: Chemkin #673; RMG #23 -# Library reaction: primaryH2O2 -# Flux pairs: H2O2(28), OH_rad(18); H2O2(28), OH_rad(18); - -# Reaction 673 -falloff_reaction('H2O2(28) (+ M) <=> OH_rad(18) + OH_rad(18) (+ M)', - kf=[2.000000e+12, 0.9, 48.75], - kf0=[2.490000e+24, -2.3, 48.75], - efficiencies='CO(108):2.8 H2(23):3.7 H2O(27):7.5 H2O2(28):7.7 N2:1.5 O2(16):1.2', - falloff=Troe(A=0.42, T3=1e+30, T1=1e+30)) -# Reaction index: Chemkin #674; RMG #24 -# Library reaction: primaryH2O2 -# Flux pairs: H2O2(28), hydroperoxyl(17); H_rad(19), H2(23); - -# Reaction 674 -reaction('H_rad(19) + H2O2(28) <=> hydroperoxyl(17) + H2(23)', [5.020000e+06, 2.07, 4.3]) -# Reaction index: Chemkin #675; RMG #33 -# Library reaction: primaryH2O2 - -# Reaction 675 -reaction('hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28)', [1.030000e+14, 0.0, 11.04], - options='duplicate') -# Reaction index: Chemkin #676; RMG #33 -# Library reaction: primaryH2O2 - -# Reaction 676 -reaction('hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28)', [1.940000e+11, 0.0, -1.409], - options='duplicate') -# Reaction index: Chemkin #677; RMG #34 -# Library reaction: primaryH2O2 -# Flux pairs: hydroperoxyl(17), H2O2(28); hydroperoxyl(17), O2(16); - -# Reaction 677 -three_body_reaction('hydroperoxyl(17) + hydroperoxyl(17) + M <=> O2(16) + H2O2(28) + M', [6.840000e+14, 0.0, -1.95]) -# Reaction index: Chemkin #678; RMG #49 -# Library reaction: primaryH2O2 -# Flux pairs: H_rad(19), H2O2(28); hydroperoxyl(17), H2O2(28); - -# Reaction 678 -three_body_reaction('H_rad(19) + hydroperoxyl(17) + M <=> H2O2(28) + M', [6.000000e+14, 1.25, -0.27]) -# Reaction index: Chemkin #679; RMG #246 -# Library reaction: CurranPentane -# Flux pairs: P1_44(41), R1_44(40); hydroperoxyl(17), H2O2(28); - -# Reaction 679 -reaction('hydroperoxyl(17) + P1_44(41) <=> H2O2(28) + R1_44(40)', [1.695000e+01, 3.74, 21.01]) -# Reaction index: Chemkin #680; RMG #3298 -# Library reaction: NOx2018 -# Flux pairs: CH2O(86), CO(108); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(28); - -# Reaction 680 -reaction('hydroperoxyl(17) + CH2O(86) <=> H_rad(19) + H2O2(28) + CO(108)', [2.500000e+14, 0.027, 30.12]) -# Reaction index: Chemkin #681; RMG #4291 -# Library reaction: JetSurF2.0 -# Flux pairs: C2H5(127), C2H4(103); hydroperoxyl(17), H2O2(28); - -# Reaction 681 -reaction('hydroperoxyl(17) + C2H5(127) <=> H2O2(28) + C2H4(103)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #682; RMG #6940 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_2(6), 2BF(1); -# Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 682 -reaction('H2O2(28) + 2BF_radical_2(6) <=> hydroperoxyl(17) + 2BF(1)', [2.101105e-03, 4.133, 0.542]) -# Reaction index: Chemkin #683; RMG #6941 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_1(4), 2BF(1); -# Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 683 -reaction('H2O2(28) + 2BF_radical_1(4) <=> hydroperoxyl(17) + 2BF(1)', [2.101105e-03, 4.133, 0.542]) -# Reaction index: Chemkin #684; RMG #6942 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), H2O2(28); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 684 -reaction('hydroperoxyl(17) + 2BF(1) <=> H2O2(28) + 2BF_radical_3(8)', [2.743822e-03, 4.451, 7.588]) -# Reaction index: Chemkin #685; RMG #6943 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_0(2), 2BF(1); -# Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 685 -reaction('H2O2(28) + 2BF_radical_0(2) <=> hydroperoxyl(17) + 2BF(1)', [1.773899e+00, 3.328, 1.143]) -# Reaction index: Chemkin #686; RMG #6944 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(10), 2BF(1); -# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 686 -reaction('H2O2(28) + C8H11O(10) <=> hydroperoxyl(17) + 2BF(1)', [8.750000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #687; RMG #6945 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(12), 2BF(1); -# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 687 -reaction('H2O2(28) + C8H11O(12) <=> hydroperoxyl(17) + 2BF(1)', [8.750000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #688; RMG #6946 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(14), 2BF(1); -# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 688 -reaction('H2O2(28) + C8H11O(14) <=> hydroperoxyl(17) + 2BF(1)', [8.750000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #689; RMG #7193 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 689 -reaction('hydroperoxyl(17) + 2BF_radical_3(8) <=> H2O2(28) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #690; RMG #7344 -# Template reaction: Disproportionation -# Flux pairs: NC3H7(175), C3H6(177); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 690 -reaction('hydroperoxyl(17) + NC3H7(175) <=> H2O2(28) + C3H6(177)', [2.059520e+14, -1.084, 0.0]) -# Reaction index: Chemkin #691; RMG #25805 -# Template reaction: Disproportionation -# Flux pairs: hydroperoxyl(17), H2O2(28); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - -# Reaction 691 -reaction('hydroperoxyl(17) + PB8(20) <=> H2O2(28) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #692; RMG #25806 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 692 -reaction('hydroperoxyl(17) + PB9(21) <=> H2O2(28) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #693; RMG #25807 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 693 -reaction('hydroperoxyl(17) + PB10(22) <=> H2O2(28) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #694; RMG #25931 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C4H8-1(270); PC4H9(264), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 694 -reaction('PC4H9(264) + 2BF_radical_2(6) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #695; RMG #25933 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); PC4H9(264), C4H8-1(270); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 695 -reaction('PC4H9(264) + 2BF_radical_1(4) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #696; RMG #25935 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); PC4H9(264), C4H8-1(270); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 696 -reaction('PC4H9(264) + 2BF_radical_3(8) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.097]) -# Reaction index: Chemkin #697; RMG #25937 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); PC4H9(264), C4H8-1(270); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 697 -reaction('PC4H9(264) + 2BF_radical_0(2) <=> C4H8-1(270) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #698; RMG #25939 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); PC4H9(264), C4H8-1(270); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 698 -reaction('PC4H9(264) + C8H11O(10) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #699; RMG #25941 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); PC4H9(264), C4H8-1(270); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 699 -reaction('PC4H9(264) + C8H11O(12) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #700; RMG #25943 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); PC4H9(264), C4H8-1(270); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 700 -reaction('PC4H9(264) + C8H11O(14) <=> C4H8-1(270) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #701; RMG #25961 -# Template reaction: Disproportionation -# Flux pairs: R1_44(40), P1_44(41); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C - -# Reaction 701 -reaction('R1_44(40) + PB8(20) <=> P1_44(41) + 2BF(1)', [3.543620e+12, -0.187, 0.0]) -# Reaction index: Chemkin #702; RMG #25962 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 702 -reaction('R1_44(40) + PB9(21) <=> P1_44(41) + 2BF(1)', [2.300000e+13, -0.32, 0.0]) -# Reaction index: Chemkin #703; RMG #25963 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 703 -reaction('R1_44(40) + PB10(22) <=> P1_44(41) + 2BF(1)', [2.300000e+13, -0.32, 0.0]) -# Reaction index: Chemkin #704; RMG #26074 -# PDep reaction: PDepNetwork #252 -# Flux pairs: C5H5O(1326), C5H5O(1347); CH3O2(122), CH3O2(122); - -# Reaction 704 -chebyshev_reaction('CH3O2(122) + C5H5O(1326) (+ M) <=> CH3O2(122) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42700e+01, -5.50100e-02, -3.70400e-02, -1.95000e-02], - [ 2.59300e+01, 3.59500e-02, 2.36500e-02, 1.18500e-02], - [ 3.04400e-01, 7.94200e-05, 2.88600e-04, 3.98100e-04], - [ 9.28900e-02, 2.87900e-04, 1.93800e-04, 1.04300e-04], - [ 2.60200e-02, 2.67800e-04, 1.81600e-04, 9.69400e-05], - [ 6.68700e-03, 1.13100e-04, 7.86100e-05, 4.39600e-05]]) -# Reaction index: Chemkin #705; RMG #26189 -# PDep reaction: PDepNetwork #276 -# Flux pairs: C6H11O(3037), C6H11O(2185); - -# Reaction 705 -chebyshev_reaction('C6H11O(3037) (+ M) <=> C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.33800e+00, 4.69500e-01, -1.13300e-01, 7.76700e-03], - [ 3.08400e+00, 8.16100e-01, -1.76700e-01, 2.68200e-03], - [-2.96700e-01, 5.54500e-01, -8.38500e-02, -1.41900e-02], - [-2.59500e-01, 3.10500e-01, -1.87400e-02, -1.55000e-02], - [-1.58400e-01, 1.46000e-01, 6.96200e-03, -7.33200e-03], - [-7.77700e-02, 5.29100e-02, 1.14800e-02, -6.32300e-04]]) -# Reaction index: Chemkin #706; RMG #26257 -# PDep reaction: PDepNetwork #276 -# Flux pairs: C6H11O(3037), CH2CO(107); C6H11O(3037), PC4H9(264); - -# Reaction 706 -chebyshev_reaction('C6H11O(3037) (+ M) <=> CH2CO(107) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.10700e+00, -5.71600e-01, -4.23200e-01, 5.11200e-02], - [ 1.27100e+01, 1.05000e+00, -5.52900e-02, -7.03400e-02], - [-2.49000e-01, 3.61600e-01, 7.30200e-02, -3.12600e-02], - [-1.63300e-01, 2.12300e-01, 3.47200e-02, -9.58700e-03], - [-5.44600e-02, 1.16200e-01, 1.35700e-02, -2.03100e-03], - [-2.10800e-02, 3.03400e-02, 9.45500e-03, 8.78600e-04]]) -# Reaction index: Chemkin #707; RMG #371 -# Library reaction: CurranPentane -# Flux pairs: CH3CO(104), CO(108); CH3CO(104), R1_44(40); - -# Reaction 707 -falloff_reaction('CH3CO(104) (+ M) <=> CO(108) + R1_44(40) (+ M)', - kf=[1.070000e+12, 0.63, 16.9], - kf0=[5.650000e+18, -0.97, 14.6], - falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) -# Reaction index: Chemkin #708; RMG #372 -# Library reaction: CurranPentane -# Flux pairs: CH3CO(104), CH2CO(107); H_rad(19), H2(23); - -# Reaction 708 -reaction('H_rad(19) + CH3CO(104) <=> H2(23) + CH2CO(107)', [2.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #709; RMG #374 -# Library reaction: CurranPentane -# Flux pairs: CH3CO(104), CH2CO(107); R1_44(40), P1_44(41); - -# Reaction 709 -reaction('R1_44(40) + CH3CO(104) <=> P1_44(41) + CH2CO(107)', [5.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #710; RMG #394 -# Library reaction: CurranPentane -# Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CH2CO(107); - -# Reaction 710 -falloff_reaction('CH3CO(104) (+ M) <=> H_rad(19) + CH2CO(107) (+ M)', - kf=[9.413000e+07, 1.917, 44.987], - kf0=[1.516000e+51, -10.27, 55.39], - falloff=Troe(A=0.6009, T3=8100000000.0, T1=668.0, T2=5000000000.0)) -# Reaction index: Chemkin #711; RMG #3271 -# Library reaction: FFCM1(-) -# Flux pairs: CH2CHO(73), CH3CO(104); H_rad(19), H_rad(19); - -# Reaction 711 -reaction('H_rad(19) + CH2CHO(73) <=> H_rad(19) + CH3CO(104)', [2.200000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #712; RMG #3279 -# Library reaction: FFCM1(-) -# Flux pairs: CH3CO(104), CO(108); OH_rad(18), OH_rad(18); OH_rad(18), R1_44(40); - -# Reaction 712 -reaction('OH_rad(18) + CH3CO(104) <=> OH_rad(18) + CO(108) + R1_44(40)', [3.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #713; RMG #3281 -# Library reaction: FFCM1(-) -# Flux pairs: CH3CO(104), CH2CO(107); O2(16), hydroperoxyl(17); - -# Reaction 713 -reaction('O2(16) + CH3CO(104) <=> hydroperoxyl(17) + CH2CO(107)', [2.300000e+10, 0.0, 0.0]) -# Reaction index: Chemkin #714; RMG #3421 -# Library reaction: NOx2018 -# Flux pairs: CH3CO(104), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); - -# Reaction 714 -reaction('H_rad(19) + CH3CO(104) <=> H_rad(19) + CO(108) + R1_44(40)', [1.200000e+23, -2.473, 19.927]) -# Reaction index: Chemkin #715; RMG #3422 -# Library reaction: NOx2018 -# Flux pairs: CH3CO(104), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); - -# Reaction 715 -pdep_arrhenius('O2(16) + CH3CO(104) <=> OH_rad(18) + CO(108) + CH2O(86)', - [(0.1, 'atm'), 5.100000e+22, -3.524, 3.255], - [(1.0, 'atm'), 4.900000e+23, -3.712, 5.895], - [(10.0, 'atm'), 4.800000e+22, -3.303, 8.598]) -# Reaction index: Chemkin #716; RMG #18996 -# PDep reaction: PDepNetwork #216 -# Flux pairs: CH2CHO(73), CH3CO(104); - -# Reaction 716 -chebyshev_reaction('CH2CHO(73) (+ M) <=> CH3CO(104) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.10600e+00, 3.69100e-01, -7.20000e-02, 4.55700e-03], - [ 1.08700e+01, 5.84200e-01, -8.64300e-02, -4.99100e-03], - [-1.57200e-01, 3.15300e-01, -1.04500e-02, -1.29200e-02], - [-1.27800e-01, 1.18400e-01, 1.95600e-02, -6.57800e-03], - [-6.14200e-02, 2.60800e-02, 1.60800e-02, 6.57000e-04], - [-2.24200e-02, -2.67400e-03, 5.99200e-03, 2.57900e-03]]) -# Reaction index: Chemkin #717; RMG #19623 -# PDep reaction: PDepNetwork #207 -# Flux pairs: C6H11O(2185), CH3CO(104); C6H11O(2185), C4H8-1(270); - -# Reaction 717 -chebyshev_reaction('C6H11O(2185) (+ M) <=> CH3CO(104) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.30100e-01, -1.20100e+00, -2.16700e-01, 2.93800e-02], - [ 9.64100e+00, 1.12000e+00, -2.05400e-01, -1.57700e-02], - [-2.82900e-01, 5.57400e-01, -1.72600e-02, -3.74300e-02], - [-1.12000e-01, 2.57600e-01, 2.22900e-02, -1.54500e-02], - [-7.13500e-02, 1.11600e-01, 1.80100e-02, -1.80700e-03], - [-6.64700e-02, 3.10200e-02, 1.36400e-02, 1.01700e-03]]) -# Reaction index: Chemkin #718; RMG #20106 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 718 -reaction('CH3CO(104) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) -# Reaction index: Chemkin #719; RMG #20109 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 719 -reaction('CH3CO(104) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) -# Reaction index: Chemkin #720; RMG #20112 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 720 -reaction('CH3CO(104) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.445]) -# Reaction index: Chemkin #721; RMG #20115 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 721 -reaction('CH3CO(104) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) -# Reaction index: Chemkin #722; RMG #20118 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 722 -reaction('CH3CO(104) + C8H11O(10) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) -# Reaction index: Chemkin #723; RMG #20121 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 723 -reaction('CH3CO(104) + C8H11O(12) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) -# Reaction index: Chemkin #724; RMG #20124 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); CH3CO(104), CH2CO(107); -# Estimated from node Root_Ext-2R!H-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 724 -reaction('CH3CO(104) + C8H11O(14) <=> CH2CO(107) + 2BF(1)', [6.594120e+08, 1.422, 0.0]) -# Reaction index: Chemkin #725; RMG #26168 -# PDep reaction: PDepNetwork #276 -# Flux pairs: C6H11O(3037), CH3CO(104); C6H11O(3037), C4H8-1(270); - -# Reaction 725 -chebyshev_reaction('C6H11O(3037) (+ M) <=> CH3CO(104) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.71900e+00, 4.97000e-01, -1.19700e-01, 1.23600e-02], - [ 6.32900e+00, 7.04900e-01, -9.94800e-02, -2.31400e-02], - [-3.60600e-01, 3.71900e-01, 6.58500e-03, -3.16800e-02], - [-2.14000e-01, 1.71300e-01, 2.94600e-02, -1.30700e-02], - [-1.04600e-01, 5.49700e-02, 2.82000e-02, -1.27800e-03], - [-3.64800e-02, -4.68100e-03, 2.09100e-02, 3.18200e-03]]) -# Reaction index: Chemkin #726; RMG #7515 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(1423); - -# Reaction 726 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.07200e-01, 7.53700e-01, 1.06000e-01, -9.57500e-03], - [ 1.01300e+01, 1.98200e-01, -1.57700e-01, 4.73200e-02], - [-1.31700e-01, 2.39200e-01, -1.04700e-01, 4.46000e-03], - [-1.98300e-01, 1.67900e-01, -4.00800e-02, -5.83600e-03], - [-1.14900e-01, 1.04900e-01, -7.95700e-03, -1.95800e-02], - [-4.18300e-02, 4.54100e-02, 8.83800e-03, -1.78100e-02]]) -# Reaction index: Chemkin #727; RMG #7972 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(1423); - -# Reaction 727 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.16800e+00, -6.16600e-01, -1.97000e-01, 3.09500e-02], - [ 1.30200e+01, 1.07900e+00, -1.06900e-01, -3.09100e-03], - [ 3.18700e-01, 5.17900e-01, -6.34000e-02, -4.41500e-02], - [-1.55700e-01, 2.84500e-01, 1.07100e-02, -2.12200e-02], - [-1.43500e-01, 1.06200e-01, 3.48900e-02, -1.47300e-02], - [-7.45800e-02, 9.54300e-03, 3.10000e-02, -5.79800e-03]]) -# Reaction index: Chemkin #728; RMG #8113 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(1423); - -# Reaction 728 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.46500e+00, 1.17700e-01, -1.43000e-01, -4.95000e-03], - [ 1.45300e+01, 8.73100e-01, -6.88400e-02, -1.61700e-02], - [ 4.30900e-01, 3.05700e-01, -4.02200e-02, 1.16500e-02], - [-4.71100e-02, 1.80800e-01, -6.50100e-03, -6.90200e-03], - [-1.43300e-01, 1.12600e-01, 2.62600e-02, -1.98600e-02], - [-9.33500e-02, 2.83000e-02, 2.79800e-02, -1.07400e-02]]) -# Reaction index: Chemkin #729; RMG #8366 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(1423); - -# Reaction 729 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.27800e+00, -8.51800e-01, 1.97500e-02, 2.58800e-04], - [ 1.67500e+01, 8.56800e-01, -2.95700e-01, 3.06800e-02], - [ 2.09600e-01, 5.83100e-01, -1.34700e-01, -2.64800e-02], - [-6.46400e-02, 2.51700e-01, -6.09600e-03, -2.39100e-02], - [-8.06000e-02, 8.96100e-02, 2.59200e-02, -1.82400e-02], - [-6.70900e-02, 3.31200e-02, 1.78600e-02, -7.83200e-03]]) -# Reaction index: Chemkin #730; RMG #8537 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(1423); - -# Reaction 730 -chebyshev_reaction('C8H11O(10) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.60100e-01, 4.41200e-01, -7.49800e-02, -3.78800e-02], - [ 6.53100e+00, 5.35700e-01, -7.73500e-02, 6.06100e-02], - [ 2.57800e-01, 3.30500e-01, -7.44800e-02, -3.02300e-03], - [-8.41500e-02, 1.62600e-01, -1.64100e-02, -1.54600e-02], - [-7.01800e-02, 6.74300e-02, 8.52000e-03, -2.30100e-02], - [-5.19100e-02, 2.28500e-02, 2.07300e-02, -1.56200e-02]]) -# Reaction index: Chemkin #731; RMG #8678 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(1423); - -# Reaction 731 -chebyshev_reaction('C8H11O(12) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.94300e-02, -2.60600e-01, -2.09200e-01, -4.70800e-02], - [ 7.15200e+00, 1.26400e+00, -4.62100e-02, 2.42400e-02], - [ 5.10800e-01, 2.03600e-01, -1.35700e-02, 1.30400e-02], - [-2.04300e-02, 1.38400e-01, -2.79900e-02, -5.27100e-03], - [-1.71300e-01, 1.11700e-01, 1.22100e-02, -2.38600e-02], - [-1.18100e-01, 3.47900e-02, 3.01600e-02, -1.37700e-02]]) -# Reaction index: Chemkin #732; RMG #8816 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(1423); - -# Reaction 732 -chebyshev_reaction('C8H11O(14) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.95400e-01, -7.60600e-01, 3.74600e-02, 1.47200e-02], - [ 6.57400e+00, 9.92600e-01, -2.50000e-01, 2.44600e-02], - [ 1.33700e-01, 6.48300e-01, -8.29400e-02, -3.08900e-02], - [-2.14100e-01, 3.10300e-01, 4.72900e-03, -1.73300e-02], - [-1.86600e-01, 1.28400e-01, 1.84200e-02, -9.30300e-03], - [-1.03700e-01, 3.01600e-02, 1.65400e-02, -5.93200e-03]]) -# Reaction index: Chemkin #733; RMG #13933 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(1423); - -# Reaction 733 -chebyshev_reaction('C8H11O(1442) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.52800e+00, 4.87800e-01, 4.50500e-02, 1.78900e-02], - [ 1.08200e+01, 3.34400e-01, -1.46200e-01, 1.28900e-02], - [-3.47000e-04, 2.59100e-01, -1.00800e-01, -2.59300e-03], - [-1.82900e-01, 1.83600e-01, -4.02700e-02, -9.46400e-03], - [-1.54800e-01, 1.11400e-01, -3.51400e-03, -1.69200e-02], - [-7.52100e-02, 4.71700e-02, 1.18200e-02, -1.44300e-02]]) -# Reaction index: Chemkin #734; RMG #14158 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(1423); - -# Reaction 734 -chebyshev_reaction('C8H11O(1433) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.06300e-01, 6.03200e-02, -1.84000e-01, -4.59600e-02], - [ 9.78500e+00, 5.22500e-01, -7.47000e-02, 2.06900e-02], - [-7.82000e-02, 3.73500e-01, -5.34300e-02, 2.57200e-03], - [-1.28300e-01, 2.44800e-01, -1.01200e-02, -6.31700e-03], - [-9.25700e-02, 1.06700e-01, 3.48600e-03, -1.30600e-02], - [-5.32800e-02, 2.54000e-02, 9.74600e-03, -1.17800e-02]]) -# Reaction index: Chemkin #735; RMG #15515 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C7H8O(1423); C3H6(177), R1_44(40); - -# Reaction 735 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.71400e+00, -1.57100e+00, -8.65400e-02, -1.37700e-02], - [ 1.33200e+01, 8.56600e-01, -3.07800e-02, 2.13500e-02], - [ 6.67800e-01, 2.48600e-01, -7.48000e-02, 1.44800e-03], - [ 1.10700e-01, 1.42500e-01, -1.04100e-02, -2.32000e-02], - [-1.15000e-02, 7.61100e-02, 3.35000e-02, -1.90000e-02], - [-3.48100e-02, 7.46600e-03, 2.87900e-02, -6.84900e-03]]) -# Reaction index: Chemkin #736; RMG #26291 -# PDep reaction: PDepNetwork #278 -# Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CHCHO(145); - -# Reaction 736 -chebyshev_reaction('CH3CO(104) (+ M) <=> H_rad(19) + CHCHO(145) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.59000e+01, 1.06000e+00, -3.21000e-01, -2.16600e-02], - [ 2.84700e+01, 5.64000e-01, 1.15300e-01, -3.51700e-02], - [-1.87600e-01, 1.44100e-01, 6.15100e-02, 1.78300e-04], - [-1.25600e-01, 2.84200e-02, 2.26100e-02, 7.73100e-03], - [-6.07500e-02, -2.80700e-03, 4.56300e-03, 4.92800e-03], - [-2.34900e-02, -7.43300e-03, -1.34100e-03, 1.71600e-03]]) -# Reaction index: Chemkin #737; RMG #26531 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 737 -reaction('hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #738; RMG #6148 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_2(6), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 738 -reaction('2BF_radical_2(6) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #739; RMG #6152 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 739 -reaction('2BF_radical_1(4) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #740; RMG #6156 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 740 -reaction('2BF_radical_3(8) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #741; RMG #6160 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 741 -reaction('2BF_radical_0(2) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #742; RMG #6164 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C8H11O(10), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 742 -reaction('C8H11O(10) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #743; RMG #6168 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C8H11O(12), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 743 -reaction('C8H11O(12) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #744; RMG #6172 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C8H11O(14), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 744 -reaction('C8H11O(14) + C8H13O(1335) <=> 2BF(1) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #745; RMG #6939 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 745 -reaction('O2(16) + C8H13O(1335) <=> hydroperoxyl(17) + 2BF(1)', [3.778032e+10, 0.509, 0.0]) -# Reaction index: Chemkin #746; RMG #7716 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), C8H13O(1335); - -# Reaction 746 -chebyshev_reaction('PB8(20) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.33100e+00, 5.59600e-01, -1.11200e-01, 2.34700e-03], - [ 1.06700e+01, 9.09000e-01, -1.52400e-01, -7.54400e-03], - [-4.90800e-01, 5.24000e-01, -4.93800e-02, -1.42300e-02], - [-2.97300e-01, 2.43700e-01, -1.16900e-03, -7.37200e-03], - [-1.71300e-01, 1.12100e-01, 4.73500e-03, -5.62000e-04], - [-1.00800e-01, 5.49200e-02, 3.05500e-03, 8.36600e-04]]) -# Reaction index: Chemkin #747; RMG #7773 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), C8H13O(1335); - -# Reaction 747 -chebyshev_reaction('PB10(22) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.35600e+00, 5.63700e-01, -9.41900e-02, 1.19600e-02], - [ 5.99100e+00, 9.42600e-01, -1.22900e-01, 2.29400e-03], - [-6.01200e-01, 6.19500e-01, -4.43300e-02, -1.16000e-02], - [-4.00800e-01, 3.26900e-01, 2.41500e-03, -1.24300e-02], - [-2.11200e-01, 1.34300e-01, 1.67600e-02, -7.79100e-03], - [-9.11800e-02, 3.87100e-02, 1.27500e-02, -2.92800e-03]]) -# Reaction index: Chemkin #748; RMG #8944 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), C8H13O(1335); - -# Reaction 748 -chebyshev_reaction('PB9(21) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.82000e+00, -3.35300e-01, -1.90800e-01, 2.44300e-02], - [ 1.10100e+01, 1.85200e+00, -1.06300e-01, -3.41700e-02], - [-2.35100e-01, 6.93900e-01, -4.89700e-03, -3.69900e-02], - [-3.81000e-01, 2.89100e-01, 2.53500e-02, -9.12300e-03], - [-2.62200e-01, 1.47700e-01, 2.73200e-02, 7.30100e-03], - [-1.48100e-01, 5.43200e-02, 1.24700e-02, 6.75100e-03]]) -# Reaction index: Chemkin #749; RMG #12343 -# PDep reaction: PDepNetwork #114 -# Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); - -# Reaction 749 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.08300e+01, 3.37900e-01, -7.80000e-02, 4.31400e-04], - [ 9.77000e-01, 5.66000e-01, -1.16000e-01, -6.11900e-03], - [-1.37700e-01, 3.42600e-01, -4.36300e-02, -1.41400e-02], - [-1.16100e-01, 1.62300e-01, 6.40800e-04, -1.25100e-02], - [-6.82600e-02, 6.95900e-02, 1.12600e-02, -6.44200e-03], - [-3.71900e-02, 2.84300e-02, 9.80200e-03, -2.39800e-03]], - options='duplicate') -# Reaction index: Chemkin #750; RMG #12391 -# PDep reaction: PDepNetwork #116 -# Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); - -# Reaction 750 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.27000e+00, -1.30800e+00, -9.49000e-02, 1.44000e-02], - [ 3.32200e+00, 8.84800e-01, -3.42800e-02, -1.36200e-02], - [ 1.63200e-01, 3.89600e-01, 4.34200e-02, -2.01800e-02], - [-1.48500e-02, 1.07600e-01, 4.57800e-02, -7.00800e-03], - [-3.41500e-02, -2.40700e-02, 2.61700e-02, 3.65900e-03], - [-1.77000e-02, -5.44600e-02, 5.63000e-03, 6.79700e-03]], - options='duplicate') -# Reaction index: Chemkin #751; RMG #13168 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), C8H13O(1335); - -# Reaction 751 -chebyshev_reaction('C8H13O(1572) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.01300e+00, -3.21400e-01, -4.04100e-01, -2.95800e-02], - [ 6.74300e+00, 2.34900e+00, 3.60200e-02, -1.70800e-02], - [-3.51400e-01, 6.76200e-01, 2.30100e-02, -1.99300e-02], - [-3.59000e-01, 2.01700e-01, 2.00600e-02, -3.11300e-03], - [-1.92900e-01, 8.52300e-02, 2.25300e-02, 8.02300e-03], - [-1.09400e-01, 2.82000e-02, 1.27900e-02, 5.11900e-03]]) -# Reaction index: Chemkin #752; RMG #16006 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), C8H13O(1335); - -# Reaction 752 -chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(1335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.32500e+00, -9.47600e-02, -4.26500e-01, 1.58300e-02], - [ 1.54800e+00, 1.69300e+00, -8.06200e-02, -5.90100e-02], - [-3.14900e-01, 7.13700e-01, 4.36200e-02, -1.21700e-02], - [-2.84000e-01, 2.77600e-01, 4.47100e-02, -8.14900e-04], - [-2.08000e-01, 8.43500e-02, 2.72300e-02, 1.45700e-03], - [-1.28900e-01, 1.12800e-02, 1.12300e-02, 1.81200e-03]]) -# Reaction index: Chemkin #753; RMG #16595 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); NC3H7O2(178), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 753 -reaction('NC3H7O2(178) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #754; RMG #16598 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 754 -reaction('C3H6OOH1-3(195) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #755; RMG #19004 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 755 -reaction('H_rad(19) + C8H13O(1335) <=> H2(23) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #756; RMG #19288 -# Template reaction: Disproportionation -# Flux pairs: C8H12O2(3189), C8H13O2(2841); C8H13O(1335), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 756 -reaction('C8H12O2(3189) + C8H13O(1335) <=> 2BF(1) + C8H13O2(2841)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #757; RMG #20150 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); CHCHO(145), CH2CHO(73); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 757 -reaction('CHCHO(145) + C8H13O(1335) <=> CH2CHO(73) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #758; RMG #25808 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 758 -reaction('hydroperoxyl(17) + C8H13O(1335) <=> H2O2(28) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #759; RMG #25964 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 759 -reaction('R1_44(40) + C8H13O(1335) <=> P1_44(41) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #760; RMG #26835 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), PB8(20); - -# Reaction 760 -chebyshev_reaction('PB10(22) (+ M) <=> PB8(20) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.75200e+00, -6.78500e-01, -2.11100e-01, 1.84900e-02], - [ 9.61700e+00, 1.78100e+00, -1.64100e-01, -1.77100e-02], - [-4.33600e-01, 7.81800e-01, 6.84000e-03, -1.96300e-02], - [-3.89100e-01, 2.89400e-01, 2.51400e-02, -5.47400e-03], - [-1.47500e-01, 1.15300e-01, 1.23200e-02, -2.70700e-03], - [-6.64100e-02, 4.36100e-02, 7.10600e-03, -2.10100e-03]]) -# Reaction index: Chemkin #761; RMG #27030 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), PB8(20); - -# Reaction 761 -chebyshev_reaction('C8H13O(1583) (+ M) <=> PB8(20) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.29800e-02, -1.09600e+00, -5.54900e-01, 7.91400e-03], - [ 4.38000e+00, 2.42900e+00, -6.97100e-02, -6.75300e-02], - [-2.01400e-01, 7.35500e-01, 8.14500e-02, -7.00700e-03], - [-2.38000e-01, 2.12700e-01, 4.33200e-02, 5.64100e-03], - [-1.48400e-01, 8.33700e-02, 1.85600e-02, 2.09500e-03], - [-1.18700e-01, 2.59700e-02, 1.05800e-02, 9.04500e-04]]) -# Reaction index: Chemkin #762; RMG #26691 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), CH2CHO(73); PB8(20), C#CCCCC(1348); - -# Reaction 762 -chebyshev_reaction('PB8(20) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.55900e+01, -6.75600e-01, -7.69300e-01, -7.08200e-02], - [ 2.04700e+01, 1.28100e+00, 2.10000e-01, -1.22000e-02], - [ 6.84500e-02, 4.02700e-01, 1.16900e-01, -1.53200e-02], - [-1.64300e-01, 1.36900e-01, 5.70300e-02, 6.03900e-03], - [-1.86000e-01, 6.44600e-02, 2.89600e-02, 7.84400e-03], - [-1.34300e-01, 1.24600e-02, 8.91800e-03, 4.47100e-03]]) -# Reaction index: Chemkin #763; RMG #26692 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1300); - -# Reaction 763 -chebyshev_reaction('PB8(20) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.33600e+01, 1.21600e+00, -3.79900e-01, -9.12500e-02], - [ 3.13500e+01, 5.22400e-01, 1.97000e-01, -2.23000e-03], - [-8.52800e-01, 2.05600e-02, 2.93000e-02, 2.01100e-02], - [-4.71400e-01, -4.16300e-04, 7.39100e-03, 1.03500e-02], - [-3.23500e-01, 1.59500e-02, 9.53000e-03, 4.71000e-03], - [-1.75900e-01, 1.00500e-02, 6.23500e-03, 2.67600e-03]]) -# Reaction index: Chemkin #764; RMG #26762 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), PB10(22); - -# Reaction 764 -chebyshev_reaction('PB9(21) (+ M) <=> PB10(22) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.11500e+01, -1.26100e+00, -2.75600e-01, 3.35000e-02], - [ 1.23100e+01, 2.58400e+00, -6.71700e-02, -4.10500e-02], - [-2.94500e-01, 8.56000e-01, 2.44300e-02, -4.16600e-02], - [-4.61100e-01, 3.25300e-01, 4.32400e-02, -4.81900e-03], - [-2.23700e-01, 1.31600e-01, 3.40000e-02, 9.00400e-03], - [-8.55900e-02, 3.33500e-02, 8.44100e-03, 2.59000e-03]]) -# Reaction index: Chemkin #765; RMG #27031 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), PB9(21); - -# Reaction 765 -chebyshev_reaction('C8H13O(1583) (+ M) <=> PB9(21) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.19500e+00, -1.51000e+00, -5.98200e-01, 7.89500e-03], - [ 6.97600e+00, 3.09000e+00, 2.15400e-02, -8.11600e-02], - [-1.23400e-01, 7.88100e-01, 7.81200e-02, -1.98100e-02], - [-3.60900e-01, 2.33200e-01, 7.39900e-02, 1.95100e-02], - [-2.43700e-01, 8.00100e-02, 4.28400e-02, 1.61400e-02], - [-1.21200e-01, 1.71600e-02, 5.13200e-03, -1.17300e-03]]) -# Reaction index: Chemkin #766; RMG #26764 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), CH2CHO(73); PB9(21), C#CCCCC(1348); - -# Reaction 766 -chebyshev_reaction('PB9(21) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.59000e+01, -1.40700e+00, -8.25700e-01, -3.20300e-02], - [ 1.83600e+01, 2.18500e+00, 2.02700e-01, -8.99600e-02], - [-7.40900e-02, 5.38400e-01, 2.35200e-01, -3.21400e-03], - [-3.43200e-01, 7.41300e-02, 9.18300e-02, 3.44900e-02], - [-1.95200e-01, 3.67500e-02, 1.35200e-02, 8.06800e-03], - [-8.48300e-02, 1.04600e-02, -1.51500e-03, -1.41800e-03]]) -# Reaction index: Chemkin #767; RMG #26765 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1300); - -# Reaction 767 -chebyshev_reaction('PB9(21) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.03100e+01, 9.47600e-01, -5.44900e-01, -1.63000e-01], - [ 2.64800e+01, 7.10700e-01, 3.15900e-01, 5.17800e-02], - [-1.15800e+00, 9.40200e-02, 7.51600e-02, 4.08400e-02], - [-5.53000e-01, 3.85800e-02, 2.60600e-02, 1.41800e-02], - [-2.92800e-01, 3.61300e-02, 1.71100e-02, 4.03300e-03], - [-1.20200e-01, 9.06300e-03, 4.39100e-03, 9.09100e-04]]) -# Reaction index: Chemkin #768; RMG #26957 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), PB10(22); - -# Reaction 768 -chebyshev_reaction('C8H13O(1572) (+ M) <=> PB10(22) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.18400e+00, -1.13000e+00, -4.60600e-01, -1.89800e-02], - [ 7.97600e+00, 3.05300e+00, 8.07800e-02, -1.89400e-02], - [-4.79100e-01, 7.83900e-01, 2.91400e-02, -3.25000e-02], - [-4.65400e-01, 2.13200e-01, 2.98200e-02, -1.31000e-03], - [-1.39100e-01, 8.09900e-02, 3.39300e-02, 1.11900e-02], - [-2.41400e-02, 2.53900e-02, 1.19100e-02, 1.55100e-03]]) -# Reaction index: Chemkin #769; RMG #26838 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1531); - -# Reaction 769 -chebyshev_reaction('PB10(22) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.24000e+01, 1.75000e+00, -1.34000e-01, -4.28500e-02], - [ 3.71100e+01, 1.59000e-01, 6.83500e-02, 6.27400e-03], - [ 3.39000e-01, -8.23500e-03, -1.29900e-03, 1.27500e-03], - [-8.97100e-02, -1.48900e-02, -5.95900e-03, 5.16800e-04], - [-7.70900e-02, 1.51400e-02, 7.94800e-03, 2.59900e-03], - [-5.00900e-03, 6.05100e-03, 4.50700e-03, 2.58000e-03]]) -# Reaction index: Chemkin #770; RMG #26839 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), P3-2(60); PB10(22), PC4H9(264); - -# Reaction 770 -chebyshev_reaction('PB10(22) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.11400e+00, -1.96400e+00, -2.95000e-01, 1.23000e-02], - [ 1.12500e+01, 2.20100e+00, -1.24000e-01, -3.59600e-02], - [-2.90000e-01, 6.57000e-01, 4.99300e-02, -1.91100e-02], - [-3.06300e-01, 1.82100e-01, 3.23200e-02, -5.48800e-03], - [-3.59800e-02, 7.65800e-02, 1.83400e-02, -3.35300e-03], - [ 9.15200e-03, 2.18800e-02, 1.33100e-02, -4.65200e-04]]) -# Reaction index: Chemkin #771; RMG #26840 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), hcch(101); PB10(22), C6H11O(2185); - -# Reaction 771 -chebyshev_reaction('PB10(22) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34200e+01, -1.41200e+00, -5.97500e-01, -3.21400e-02], - [ 1.73900e+01, 2.44500e+00, 1.46700e-01, -4.05700e-02], - [-1.57900e-01, 4.22800e-01, 9.81200e-02, -2.99400e-02], - [-4.22100e-01, 9.70900e-02, 1.06900e-01, 1.38100e-02], - [-8.24500e-02, 4.43600e-02, 2.36200e-02, 8.05200e-03], - [ 2.08600e-02, -6.74300e-03, -7.25500e-03, 1.20900e-03]]) -# Reaction index: Chemkin #772; RMG #27032 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), C8H13O(1572); - -# Reaction 772 -chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(1572) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.82100e+00, -1.33200e+00, -7.53000e-01, -3.96500e-02], - [ 7.66000e+00, 3.47200e+00, 1.75500e-01, -5.35300e-02], - [-3.63500e-01, 6.36200e-01, 7.43700e-02, -1.28100e-02], - [-4.24600e-01, 1.10100e-01, 7.30800e-02, 2.26000e-02], - [-1.65200e-01, 5.51000e-02, 5.12700e-02, 1.36100e-02], - [-6.23300e-02, 1.82600e-02, 4.68900e-03, -5.12400e-03]]) -# Reaction index: Chemkin #773; RMG #26959 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), CH2CHO(73); C8H13O(1572), C#CCCCC(1348); - -# Reaction 773 -chebyshev_reaction('C8H13O(1572) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.10300e+01, -1.29600e+00, -8.49700e-01, -4.91400e-02], - [ 1.35700e+01, 2.33600e+00, 2.86800e-01, -8.41500e-02], - [-3.54800e-01, 4.21800e-01, 2.17400e-01, 2.16700e-03], - [-3.05300e-01, 3.93800e-02, 8.17900e-02, 3.40500e-02], - [-9.59600e-02, 2.38200e-02, 9.86800e-03, 9.24100e-03], - [-4.49700e-02, 5.02600e-03, -3.43200e-03, -1.42800e-03]]) -# Reaction index: Chemkin #774; RMG #26960 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1300); - -# Reaction 774 -chebyshev_reaction('C8H13O(1572) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.46300e+01, 9.85300e-01, -5.25900e-01, -1.57700e-01], - [ 2.12600e+01, 7.17800e-01, 3.18900e-01, 5.13900e-02], - [-1.40600e+00, 8.41000e-02, 7.06300e-02, 4.01100e-02], - [-5.22000e-01, 2.17900e-02, 1.67900e-02, 1.09700e-02], - [-2.02400e-01, 2.55500e-02, 1.13800e-02, 2.09700e-03], - [-9.04300e-02, 4.65700e-03, 2.11800e-03, 2.39900e-04]]) -# Reaction index: Chemkin #775; RMG #27033 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1531); - -# Reaction 775 -chebyshev_reaction('C8H13O(1583) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.64500e+01, 1.43900e+00, -2.99700e-01, -9.43400e-02], - [ 2.99400e+01, 4.37900e-01, 2.03900e-01, 3.61900e-02], - [ 2.37000e-01, 1.62500e-02, 2.26500e-02, 1.79100e-02], - [-1.41000e-02, -2.06700e-02, -7.67100e-03, 1.90300e-03], - [-8.19700e-02, 8.61000e-03, 3.92900e-03, 9.67400e-04], - [-4.69100e-02, 3.03100e-03, 2.38400e-03, 1.40500e-03]]) -# Reaction index: Chemkin #776; RMG #27034 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), P3-2(60); C8H13O(1583), PC4H9(264); - -# Reaction 776 -chebyshev_reaction('C8H13O(1583) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.55300e-01, -2.31100e+00, -6.12600e-01, -6.99900e-03], - [ 5.78700e+00, 2.64800e+00, 1.58400e-02, -7.23600e-02], - [-9.14400e-02, 5.48200e-01, 1.18400e-01, -4.92300e-03], - [-1.72400e-01, 1.13200e-01, 5.45000e-02, 4.53800e-03], - [-5.79500e-02, 4.96100e-02, 2.80200e-02, 3.65400e-03], - [-5.45200e-02, 9.31600e-03, 1.42100e-02, 3.00000e-03]]) -# Reaction index: Chemkin #777; RMG #27035 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), hcch(101); C8H13O(1583), C6H11O(2185); - -# Reaction 777 -chebyshev_reaction('C8H13O(1583) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.35300e+00, -1.74200e+00, -8.33300e-01, -5.39800e-02], - [ 1.13500e+01, 2.72300e+00, 2.47800e-01, -6.63100e-02], - [-1.92500e-01, 3.77900e-01, 1.91200e-01, -6.77300e-03], - [-3.58200e-01, 7.74000e-02, 1.10300e-01, 2.67200e-02], - [-9.61100e-02, 2.88700e-02, 7.69500e-03, 1.11600e-02], - [-4.16900e-02, -1.91200e-03, -4.52700e-03, -2.18900e-04]]) -# Reaction index: Chemkin #778; RMG #27335 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1531); - -# Reaction 778 -chebyshev_reaction('C8H13O(1335) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.47300e+01, 1.80800e+00, -1.07700e-01, -3.75000e-02], - [ 4.00200e+01, 1.22700e-01, 5.97700e-02, 1.17400e-02], - [ 5.47700e-01, -2.24000e-02, -1.27700e-02, -5.11100e-03], - [-7.42400e-03, -2.18000e-02, -1.18300e-02, -3.55200e-03], - [-1.68700e-01, 1.64200e-02, 8.81500e-03, 2.91100e-03], - [-9.93500e-02, 1.15700e-02, 8.10600e-03, 4.37300e-03]]) -# Reaction index: Chemkin #779; RMG #27336 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), P3-2(60); C8H13O(1335), PC4H9(264); - -# Reaction 779 -chebyshev_reaction('C8H13O(1335) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.34500e+00, -9.38000e-01, -1.93800e-01, 1.69400e-03], - [ 1.31900e+01, 1.40800e+00, -1.69600e-01, -2.72400e-02], - [-1.56700e-01, 5.02100e-01, 8.42400e-03, -1.77800e-02], - [-2.05800e-01, 1.30500e-01, 2.57400e-02, -1.16800e-03], - [-7.33000e-02, 6.62900e-02, 1.15600e-02, -3.04700e-04], - [-4.44000e-02, 4.20800e-02, 1.05600e-02, -1.57000e-03]]) -# Reaction index: Chemkin #780; RMG #27337 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), hcch(101); C8H13O(1335), C6H11O(2185); - -# Reaction 780 -chebyshev_reaction('C8H13O(1335) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54700e+01, -7.85700e-01, -5.80700e-01, -4.15700e-02], - [ 2.00700e+01, 1.88500e+00, 1.72900e-01, -3.57200e-02], - [ 8.43500e-02, 3.33600e-01, 6.48000e-02, -1.65100e-02], - [-3.22600e-01, 7.25300e-02, 8.11100e-02, 8.66800e-03], - [-1.82200e-01, 6.10400e-02, 3.35600e-02, 7.61600e-03], - [-7.56200e-02, 1.84300e-02, 1.05500e-03, 1.33900e-03]]) -# Reaction index: Chemkin #781; RMG #27338 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), CH2CHO(73); C8H13O(1335), C#CCCCC(1348); - -# Reaction 781 -chebyshev_reaction('C8H13O(1335) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.14500e+01, -3.54400e-01, -6.34900e-01, -4.15200e-02], - [ 1.93400e+01, 1.16200e+00, 1.40000e-01, -3.33300e-02], - [-1.76800e-01, 4.28800e-01, 1.29700e-01, -1.52200e-02], - [-2.19600e-01, 1.57600e-01, 6.72000e-02, 6.12600e-03], - [-1.95200e-01, 5.01900e-02, 2.45300e-02, 6.82000e-03], - [-1.14900e-01, -1.74600e-03, 4.03200e-03, 3.71700e-03]]) -# Reaction index: Chemkin #782; RMG #27339 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1300); - -# Reaction 782 -chebyshev_reaction('C8H13O(1335) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.91500e+01, 1.23600e+00, -3.68400e-01, -8.69600e-02], - [ 3.03500e+01, 5.51100e-01, 2.13500e-01, 3.93100e-03], - [-1.01100e+00, 3.41900e-02, 3.69500e-02, 2.28000e-02], - [-4.73500e-01, 9.51100e-04, 7.91800e-03, 1.02800e-02], - [-2.97500e-01, 1.06700e-02, 6.30600e-03, 3.29500e-03], - [-1.46500e-01, 3.74000e-03, 2.58500e-03, 1.26600e-03]]) -# Reaction index: Chemkin #783; RMG #27639 -# PDep reaction: PDepNetwork #291 -# Flux pairs: C7H8O(4707), C7H8O(1423); - -# Reaction 783 -chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.00100e+00, 8.83000e-01, -1.72500e-01, 2.80700e-03], - [ 2.78600e+00, 9.28600e-01, -4.52600e-02, -4.52800e-02], - [-3.13300e-01, 2.28400e-01, 6.35400e-02, -8.46900e-03], - [-1.43500e-01, 4.46600e-02, 2.79600e-02, 1.26900e-02], - [-1.02300e-01, 3.71500e-02, 3.43200e-03, 7.52300e-03], - [-7.21100e-02, 2.78200e-02, 2.54400e-04, 2.71500e-03]]) -# Reaction index: Chemkin #784; RMG #28056 -# PDep reaction: PDepNetwork #292 -# Flux pairs: C7H8O(4800), C7H8O(1423); - -# Reaction 784 -chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.51200e+00, 1.92000e+00, -2.11200e-01, -5.04700e-02], - [-7.22900e-01, 6.05300e-01, 2.96400e-02, 2.88600e-02], - [-4.90400e-01, 2.27800e-01, -4.43600e-02, 8.42700e-03], - [-2.85700e-01, 1.44800e-01, -1.17500e-03, -2.82700e-03], - [-1.63100e-01, 7.51200e-02, 2.11900e-02, 7.67300e-04], - [-9.89900e-02, 2.54900e-02, 1.45900e-02, 1.85200e-03]]) -# Reaction index: Chemkin #785; RMG #27969 -# PDep reaction: PDepNetwork #292 -# Flux pairs: C7H8O(4800), C7H8O(4707); - -# Reaction 785 -chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(4707) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.73200e+00, 3.08700e+00, 4.20500e-02, -7.54800e-02], - [-7.65000e-01, 4.18100e-02, 5.91000e-02, 9.22000e-02], - [-3.37800e-01, 2.07600e-01, -1.07500e-01, 1.53300e-02], - [-2.79800e-01, 1.96200e-01, -2.43800e-02, -2.22200e-02], - [-1.81800e-01, 8.31300e-02, 1.91500e-02, -8.53500e-03], - [-8.39400e-02, 1.68600e-02, 1.11500e-02, 1.36400e-03]]) -# Reaction index: Chemkin #786; RMG #28378 -# PDep reaction: PDepNetwork #293 -# Flux pairs: C7H8O(4797), C7H8O(1423); - -# Reaction 786 -chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.82400e+00, 1.78700e+00, -2.18400e-01, -5.55100e-02], - [ 4.21300e-01, 4.86800e-01, 5.29000e-02, 2.24700e-02], - [-4.59600e-01, 1.83200e-01, -3.01200e-02, 1.39700e-02], - [-2.81900e-01, 1.38200e-01, -1.00500e-02, 1.69200e-03], - [-1.48500e-01, 8.97700e-02, 9.32500e-03, 1.43600e-03], - [-6.92400e-02, 3.87400e-02, 9.66700e-03, 1.19900e-03]]) -# Reaction index: Chemkin #787; RMG #28322 -# PDep reaction: PDepNetwork #293 -# Flux pairs: C7H8O(4797), C7H8O(4707); - -# Reaction 787 -chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(4707) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.09100e+00, 3.03700e+00, 2.78900e-02, -8.81900e-02], - [ 3.26800e-01, -7.51100e-02, 1.07100e-01, 8.04500e-02], - [-3.63600e-01, 1.00000e-01, -7.82300e-02, 3.63500e-02], - [-3.04600e-01, 1.57300e-01, -3.61900e-02, -4.50400e-03], - [-1.88400e-01, 8.99200e-02, 4.42100e-03, -5.47100e-03], - [-7.04300e-02, 2.76100e-02, 7.35700e-03, -6.56200e-04]]) -# Reaction index: Chemkin #788; RMG #27971 -# PDep reaction: PDepNetwork #292 -# Flux pairs: C7H8O(4800), C7H8O(4797); - -# Reaction 788 -chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(4797) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.53000e+00, 3.43400e+00, 8.73900e-02, -2.78400e-02], - [ 1.14800e+00, -1.83600e-01, -6.30600e-02, 3.70000e-02], - [ 1.10300e-01, 4.43800e-01, -9.93800e-02, 1.20100e-02], - [-3.67000e-01, 2.06900e-01, 1.76700e-02, -3.37600e-02], - [-1.45200e-01, 2.57700e-03, 2.77600e-02, -9.65500e-03], - [ 8.77500e-03, 1.08800e-03, 3.76400e-03, 7.51300e-03]]) -# Reaction index: Chemkin #789; RMG #28503 -# PDep reaction: PDepNetwork #301 -# Flux pairs: C7H8O(4707), C7H8O(4800); O2(16), O2(16); - -# Reaction 789 -chebyshev_reaction('O2(16) + C7H8O(4707) (+ M) <=> O2(16) + C7H8O(4800) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.03400e+01, -2.01300e-06, -1.40400e-06, -7.92800e-07], - [ 2.96500e+01, 1.34700e-06, 9.40200e-07, 5.30800e-07], - [ 1.43400e-01, -3.71200e-08, -2.59000e-08, -1.46200e-08], - [ 3.86600e-02, 4.20300e-09, 2.93300e-09, 1.65600e-09], - [ 1.48000e-02, 4.14700e-09, 2.89400e-09, 1.63400e-09], - [ 6.22800e-03, 8.03400e-10, 5.60600e-10, 3.16500e-10]]) -# Reaction index: Chemkin #790; RMG #28504 -# PDep reaction: PDepNetwork #301 -# Flux pairs: C7H8O(4707), C7H8O(4797); O2(16), O2(16); - -# Reaction 790 -chebyshev_reaction('O2(16) + C7H8O(4707) (+ M) <=> O2(16) + C7H8O(4797) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.64000e+01, -2.01300e-06, -1.40400e-06, -7.92800e-07], - [ 3.26300e+01, 1.34700e-06, 9.40100e-07, 5.30700e-07], - [ 5.03000e-01, -3.71500e-08, -2.59200e-08, -1.46300e-08], - [ 7.93500e-02, 4.20700e-09, 2.93600e-09, 1.65700e-09], - [ 1.54300e-02, 4.15100e-09, 2.89600e-09, 1.63500e-09], - [ 5.22000e-03, 8.04300e-10, 5.61200e-10, 3.16800e-10]]) -# Reaction index: Chemkin #791; RMG #26006 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(4572); C5H5O(1326), C6H8O(4572); - -# Reaction 791 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(4572) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.18900e+01, 8.46200e-01, -2.11200e-01, 1.41200e-02], - [-3.41400e-01, 7.37900e-01, -1.87500e-02, -6.51400e-02], - [-2.35000e-01, 1.83800e-01, 6.06300e-02, -1.65600e-02], - [-1.63700e-01, 4.38500e-03, 3.16800e-02, 1.04900e-02], - [-8.38100e-02, -1.45700e-02, 6.04500e-03, 9.31300e-03], - [-3.48000e-02, -2.76000e-03, -4.43200e-04, 2.62500e-03]]) -# Reaction index: Chemkin #792; RMG #7105 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 792 -reaction('O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(1374)', [4.000000e+10, -0.0, 0.161]) -# Reaction index: Chemkin #793; RMG #7114 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 793 -reaction('O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1374)', [4.338000e+13, 0.0, 17.376]) -# Reaction index: Chemkin #794; RMG #7450 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1374); - -# Reaction 794 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.20400e+00, 6.91700e-01, -2.23400e-01, 3.82500e-02], - [ 1.10000e+01, 5.12200e-01, -1.73600e-02, -4.94000e-02], - [-2.55500e-01, 3.23500e-01, 1.45900e-02, -3.16200e-02], - [-1.98200e-01, 1.72300e-01, 2.57000e-02, -1.51100e-02], - [-9.51300e-02, 4.77700e-02, 3.01900e-02, -2.32800e-03], - [-3.40400e-02, -6.12800e-03, 2.06900e-02, 4.47900e-03]]) -# Reaction index: Chemkin #795; RMG #7482 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1374); - -# Reaction 795 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.34900e+00, 1.12800e+00, -2.61000e-01, 5.54300e-05], - [ 1.11700e+01, 6.06700e-01, 8.05800e-02, -5.98600e-02], - [-1.21000e-01, 9.82100e-02, 7.71600e-02, 1.13100e-02], - [-1.24800e-01, 5.42100e-02, 2.75500e-02, 1.02700e-02], - [-9.88600e-02, 4.07200e-02, 1.44700e-02, 2.48500e-03], - [-4.44300e-02, 5.05400e-03, 7.33800e-03, 3.57600e-03]]) -# Reaction index: Chemkin #796; RMG #8225 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1374); - -# Reaction 796 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.28200e+00, -1.15100e-01, -1.96500e-01, 2.35700e-02], - [ 1.43900e+01, 9.34600e-01, -5.76300e-02, -8.19900e-03], - [ 3.14300e-01, 4.17400e-01, -6.79000e-02, -4.00200e-02], - [-1.49800e-01, 2.28700e-01, 1.20400e-02, -2.49900e-02], - [-1.27600e-01, 9.64800e-02, 4.74800e-02, -1.03400e-02], - [-5.63400e-02, 7.72000e-03, 3.56800e-02, -2.12800e-04]]) -# Reaction index: Chemkin #797; RMG #8388 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1374); - -# Reaction 797 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.70700e+01, -1.47700e+00, -3.04700e-01, 2.34700e-02], - [ 2.03500e+01, 1.71100e+00, -1.88600e-01, -2.97700e-02], - [ 4.72800e-01, 6.84300e-01, -3.95100e-02, -6.75900e-02], - [ 1.32100e-02, 2.10300e-01, 6.61800e-02, -2.74300e-02], - [-6.19700e-02, 4.28400e-02, 5.82700e-02, 3.38100e-03], - [-8.42400e-02, 5.45000e-03, 2.22100e-02, 6.34900e-03]]) -# Reaction index: Chemkin #798; RMG #8486 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1374); - -# Reaction 798 -chebyshev_reaction('C8H11O(10) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.48100e+00, 6.74700e-01, -4.50500e-01, -3.25400e-02], - [ 6.31800e+00, 6.41000e-01, 1.46700e-01, -2.67300e-02], - [ 2.39000e-02, 3.03900e-01, 8.50600e-02, -1.30600e-02], - [-1.16100e-01, 1.31600e-01, 4.10400e-02, -3.69700e-03], - [-7.69300e-02, 1.19500e-02, 1.77200e-02, 4.82600e-03], - [-5.22600e-02, -1.49200e-02, 9.04300e-03, 7.03700e-03]]) -# Reaction index: Chemkin #799; RMG #8626 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1374); - -# Reaction 799 -chebyshev_reaction('C8H11O(12) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.18300e-01, 1.31200e-01, -6.28200e-01, -5.32800e-02], - [ 6.87800e+00, 1.16100e+00, 2.49700e-01, -5.21400e-02], - [ 3.01400e-01, 2.17300e-01, 1.02700e-01, 6.76800e-03], - [-7.47500e-02, 1.20500e-01, 3.21800e-02, -1.49200e-03], - [-1.80500e-01, 4.43800e-02, 2.64200e-02, 3.64900e-03], - [-1.18600e-01, -4.48400e-03, 1.65300e-02, 9.31100e-03]]) -# Reaction index: Chemkin #800; RMG #8764 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1374); - -# Reaction 800 -chebyshev_reaction('C8H11O(14) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.67100e+00, -1.31800e-02, -3.46400e-01, -3.04600e-02], - [ 8.02600e+00, 1.17300e+00, -1.68600e-03, -3.01400e-02], - [ 4.31500e-01, 3.53000e-01, 3.23000e-02, -1.82800e-02], - [-6.74600e-02, 1.98000e-01, 7.69800e-02, -2.08400e-02], - [-1.38300e-01, 7.93500e-02, 6.91100e-02, 9.25900e-03], - [-1.02700e-01, -2.01600e-02, 2.33200e-02, 1.93400e-02]]) -# Reaction index: Chemkin #801; RMG #8952 -# PDep reaction: PDepNetwork #41 -# Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); - -# Reaction 801 -chebyshev_reaction('O2(16) + 2BF_radical_0(2) (+ M) <=> hydroperoxyl(17) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.17300e+00, -1.68200e+00, -9.79400e-02, 5.38100e-03], - [ 2.99900e+00, 5.39000e-01, -1.53700e-01, 1.26700e-03], - [ 2.31500e-01, 3.24000e-01, -6.49100e-02, -1.53300e-02], - [-1.57100e-01, 1.30800e-01, 3.43200e-03, -2.10000e-02], - [-2.73500e-02, 3.39600e-02, 2.36500e-02, -1.36900e-02], - [ 4.63800e-02, 1.27900e-02, 1.47100e-02, -4.08500e-03]]) -# Reaction index: Chemkin #802; RMG #8962 -# PDep reaction: PDepNetwork #42 -# Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); - -# Reaction 802 -chebyshev_reaction('O2(16) + 2BF_radical_1(4) (+ M) <=> hydroperoxyl(17) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.44800e+00, -1.54100e+00, -1.08200e-01, -1.85600e-03], - [ 2.48400e+00, 7.30400e-01, -1.46800e-01, -1.50600e-02], - [ 1.31700e-01, 3.52300e-01, -2.24000e-02, -2.66700e-02], - [-1.52800e-01, 7.86200e-02, 4.08900e-02, -1.83200e-02], - [-1.16400e-02, -5.49400e-03, 3.35600e-02, -2.78300e-03], - [ 4.77700e-02, 5.39100e-03, 9.78200e-03, 3.54800e-03]]) -# Reaction index: Chemkin #803; RMG #36180 -# PDep reaction: PDepNetwork #381 -# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1374), 2BF_peroxyl_1(5); - -# Reaction 803 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1374) (+ M) <=> 2BF_peroxyl_1(5) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.52000e+00, 2.96100e-01, -7.50200e-02, -2.88400e-04], - [ 2.57000e+00, 5.23400e-01, -1.24400e-01, -4.56200e-03], - [-4.48700e-03, 3.58900e-01, -6.61100e-02, -1.19900e-02], - [-1.03200e-01, 1.86700e-01, -1.23600e-02, -1.49700e-02], - [-6.24100e-02, 7.11300e-02, 1.39900e-02, -1.12400e-02], - [-2.91500e-02, 2.01700e-02, 1.61400e-02, -4.97500e-03]]) -# Reaction index: Chemkin #804; RMG #36190 -# PDep reaction: PDepNetwork #382 -# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(1374), 2BF_peroxyl_0(3); - -# Reaction 804 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1374) (+ M) <=> 2BF_peroxyl_0(3) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.46200e+00, 2.11800e-01, -6.97400e-02, 5.38100e-03], - [ 4.09500e+00, 3.83500e-01, -1.21600e-01, 6.61900e-03], - [ 2.41900e-02, 2.83800e-01, -7.87200e-02, -2.46000e-03], - [-6.55800e-02, 1.70800e-01, -3.35700e-02, -9.76400e-03], - [-4.97300e-02, 8.35100e-02, -3.85400e-03, -1.13100e-02], - [-2.72500e-02, 3.44300e-02, 7.36100e-03, -8.24000e-03]]) -# Reaction index: Chemkin #805; RMG #13957 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1374); - -# Reaction 805 -chebyshev_reaction('C8H11O(1442) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.01700e+01, -3.88100e-01, -2.79500e-01, 3.84200e-02], - [ 1.51000e+01, 1.08300e+00, -2.89600e-02, -3.46400e-02], - [ 4.63600e-01, 4.45500e-01, -5.94700e-02, -4.28600e-02], - [-1.29900e-01, 2.48600e-01, 1.32700e-02, -2.82100e-02], - [-1.68900e-01, 1.02200e-01, 5.17900e-02, -7.62700e-03], - [-9.10800e-02, 7.58400e-03, 3.86300e-02, 2.83200e-03]]) -# Reaction index: Chemkin #806; RMG #14180 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1374); - -# Reaction 806 -chebyshev_reaction('C8H11O(1433) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.04300e+00, -6.95500e-01, -4.63100e-01, -2.63400e-02], - [ 1.39900e+01, 1.21600e+00, 3.17700e-02, -2.12100e-02], - [ 3.26300e-01, 5.16600e-01, -1.89400e-02, -3.35200e-02], - [-9.49700e-02, 2.91800e-01, 4.07200e-02, -2.21700e-02], - [-1.07100e-01, 9.49700e-02, 5.42700e-02, -4.28400e-03], - [-6.66200e-02, -1.14400e-02, 3.21600e-02, 3.87200e-03]]) -# Reaction index: Chemkin #807; RMG #15469 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C8H10O(1374); C3H6(177), H_rad(19); - -# Reaction 807 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.93600e+00, -5.71500e-01, -2.15500e-01, -2.28000e-02], - [ 1.01100e+01, 5.70800e-01, 1.61400e-01, -2.17300e-02], - [ 2.47100e-01, -1.29000e-02, 4.53600e-02, 3.36100e-02], - [ 7.47600e-02, -4.20400e-03, -1.11200e-03, 6.55600e-03], - [ 3.13700e-02, 1.58900e-02, 4.16300e-03, -9.76900e-04], - [ 3.17100e-03, -2.16400e-03, 1.19300e-03, 1.20600e-03]]) -# Reaction index: Chemkin #808; RMG #23769 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(1374); C6H6O(1445), C8H10O(1374); - -# Reaction 808 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41500e+01, -1.20900e-01, -4.85900e-01, -7.60100e-02], - [ 1.62900e+01, 1.13800e+00, 9.68500e-02, -2.89600e-03], - [-3.58600e-01, 3.17300e-01, 7.98000e-02, -1.07100e-02], - [-2.93900e-01, 1.09600e-01, 6.37600e-02, 5.57700e-03], - [-1.84700e-01, 5.71100e-02, 2.12800e-02, 9.09300e-03], - [-1.17000e-01, 2.87800e-02, 2.10900e-04, 2.41800e-03]]) -# Reaction index: Chemkin #809; RMG #29530 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 809 -reaction('2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #810; RMG #29534 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 810 -reaction('2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #811; RMG #29536 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 811 -reaction('2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0], - options='duplicate') -# Reaction index: Chemkin #812; RMG #29540 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 812 -reaction('2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #813; RMG #29542 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 813 -reaction('2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.124]) -# Reaction index: Chemkin #814; RMG #29546 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 814 -reaction('2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #815; RMG #29548 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 815 -reaction('2BF_radical_0(2) + 2BF_radical_0(2) <=> C8H10O(1374) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #816; RMG #29552 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 816 -reaction('2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1)', [1.500000e+11, 0.0, 0.0], - options='duplicate') -# Reaction index: Chemkin #817; RMG #29554 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 817 -reaction('2BF_radical_0(2) + C8H11O(10) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #818; RMG #29558 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 818 -reaction('2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1374) + 2BF(1)', [1.225854e+27, -4.376, 1.493]) -# Reaction index: Chemkin #819; RMG #29560 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 819 -reaction('2BF_radical_0(2) + C8H11O(12) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #820; RMG #29564 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 820 -reaction('2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1374) + 2BF(1)', [1.225854e+27, -4.376, 1.481]) -# Reaction index: Chemkin #821; RMG #29566 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 821 -reaction('2BF_radical_0(2) + C8H11O(14) <=> C8H10O(1374) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #822; RMG #29570 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 822 -reaction('2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1374) + 2BF(1)', [1.225854e+27, -4.376, 1.523]) -# Reaction index: Chemkin #823; RMG #23728 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(4207); C6H6O(1445), C8H10O(4207); - -# Reaction 823 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(4207) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47300e+01, 5.35400e-01, -2.42200e-01, -5.07400e-02], - [ 1.67000e+01, 7.17600e-01, -3.57500e-02, 1.46800e-02], - [-1.11500e-01, 3.59600e-01, 5.17500e-02, -4.32500e-02], - [-3.00500e-01, 1.62400e-01, 7.79200e-02, -4.23600e-03], - [-1.88700e-01, 4.22300e-02, 2.33600e-02, 1.38700e-02], - [-6.33300e-02, -3.97900e-03, -8.19900e-03, 5.44000e-03]]) -# Reaction index: Chemkin #824; RMG #29688 -# PDep reaction: PDepNetwork #303 -# Flux pairs: C8H10O(4207), C8H10O(1374); - -# Reaction 824 -chebyshev_reaction('C8H10O(4207) (+ M) <=> C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.98800e+00, 8.58200e-01, -1.63800e-01, 1.91900e-03], - [ 2.68300e+00, 9.86800e-01, -6.38200e-02, -4.21400e-02], - [-4.26300e-01, 2.85600e-01, 6.52900e-02, -1.37200e-02], - [-2.30400e-01, 7.42600e-02, 3.56600e-02, 1.06700e-02], - [-1.59200e-01, 4.81600e-02, 6.67100e-03, 7.96500e-03], - [-1.06700e-01, 2.94900e-02, 7.46100e-04, 2.96200e-03]]) -# Reaction index: Chemkin #825; RMG #30536 -# PDep reaction: PDepNetwork #305 -# Flux pairs: C8H10O(5215), C8H10O(1374); - -# Reaction 825 -chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.34300e+00, 1.86600e+00, -2.17000e-01, -5.26900e-02], - [-9.54300e-01, 6.92400e-01, 7.77800e-02, 1.64600e-02], - [-7.10200e-01, 2.64200e-01, -1.38500e-02, 1.06700e-02], - [-4.38500e-01, 1.78000e-01, 1.13700e-02, -5.23700e-03], - [-2.61300e-01, 9.30200e-02, 2.40500e-02, -1.75500e-03], - [-1.56600e-01, 2.68200e-02, 1.13900e-02, 1.22300e-03]]) -# Reaction index: Chemkin #826; RMG #29612 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(5215); C6H6O(1445), C8H10O(5215); - -# Reaction 826 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5215) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54900e+01, 6.84700e-01, -2.55700e-01, -5.32200e-02], - [ 1.72500e+01, 8.44600e-01, -1.11900e-02, -2.20700e-03], - [-2.63500e-02, 3.10900e-01, 9.16200e-02, -3.49500e-02], - [-1.33400e-01, 7.19400e-02, 8.20100e-02, 1.49300e-02], - [-4.23900e-02, -1.75600e-02, 9.90800e-03, 2.13500e-02], - [-9.06900e-03, -2.85400e-02, -1.53100e-02, 4.36600e-03]]) -# Reaction index: Chemkin #827; RMG #30402 -# PDep reaction: PDepNetwork #305 -# Flux pairs: C8H10O(5215), C8H10O(4207); - -# Reaction 827 -chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(4207) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.92000e+00, 3.00300e+00, 3.57200e-03, -7.50400e-02], - [-7.62500e-01, 1.00300e-01, 6.60200e-02, 7.49900e-02], - [-4.31500e-01, 3.21500e-01, -1.03200e-01, 3.45800e-03], - [-3.96800e-01, 3.26100e-01, -1.66800e-02, -3.90400e-02], - [-2.36100e-01, 1.44300e-01, 2.59300e-02, -1.38600e-02], - [-7.78800e-02, 1.80400e-02, 5.10400e-03, 6.70600e-03]]) -# Reaction index: Chemkin #828; RMG #31338 -# PDep reaction: PDepNetwork #372 -# Flux pairs: C8H10O(5230), C8H10O(1374); - -# Reaction 828 -chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.80200e+00, 1.71200e+00, -2.35500e-01, -5.37100e-02], - [ 1.61900e-01, 5.75500e-01, 8.92800e-02, 8.79700e-03], - [-6.34900e-01, 2.22200e-01, 2.31100e-03, 1.62600e-02], - [-3.93000e-01, 1.60600e-01, 5.73600e-03, 4.54300e-04], - [-2.15100e-01, 9.61800e-02, 1.42600e-02, -9.92000e-04], - [-1.11600e-01, 3.49500e-02, 8.94400e-03, 1.00700e-04]]) -# Reaction index: Chemkin #829; RMG #29608 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(5230); C6H6O(1445), C8H10O(5230); - -# Reaction 829 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5230) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.79500e+01, 6.28300e-01, -2.50300e-01, -5.24200e-02], - [ 1.81000e+01, 8.04900e-01, -2.27500e-02, 4.14000e-03], - [ 6.51800e-02, 3.38900e-01, 7.62900e-02, -3.98500e-02], - [-2.56600e-01, 1.09200e-01, 8.30500e-02, 6.75400e-03], - [-8.96200e-02, 2.60000e-03, 1.66900e-02, 1.91600e-02], - [ 8.76500e-03, -2.38200e-02, -1.26900e-02, 5.60200e-03]]) -# Reaction index: Chemkin #830; RMG #31186 -# PDep reaction: PDepNetwork #372 -# Flux pairs: C8H10O(5230), C8H10O(4207); - -# Reaction 830 -chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(4207) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.38300e+00, 2.95500e+00, -1.81500e-02, -8.30300e-02], - [ 2.06100e-01, -3.39800e-02, 1.26500e-01, 6.24900e-02], - [-4.76500e-01, 1.87000e-01, -6.34200e-02, 2.81200e-02], - [-4.16700e-01, 2.81900e-01, -3.10700e-02, -2.30600e-02], - [-2.38800e-01, 1.67000e-01, 1.28800e-02, -2.10400e-02], - [-7.20400e-02, 5.03100e-02, 1.14500e-02, -4.48200e-03]]) -# Reaction index: Chemkin #831; RMG #31549 -# PDep reaction: PDepNetwork #373 -# Flux pairs: C8H10O(5316), C8H10O(1374); - -# Reaction 831 -chebyshev_reaction('C8H10O(5316) (+ M) <=> C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.42100e+00, 1.66600e+00, -2.43200e-01, -5.32100e-02], - [ 6.57700e-01, 5.54700e-01, 9.25800e-02, 6.04000e-03], - [-5.81400e-01, 2.16900e-01, 8.96800e-03, 1.71300e-02], - [-3.54900e-01, 1.58700e-01, 6.58300e-03, 1.61200e-03], - [-2.33200e-01, 9.45700e-02, 1.15600e-02, -5.46100e-04], - [-1.38200e-01, 3.46300e-02, 7.01200e-03, 1.97800e-04]]) -# Reaction index: Chemkin #832; RMG #29971 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(5316); C6H6O(1445), C8H10O(5316); - -# Reaction 832 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5316) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.83400e+01, 6.15000e-01, -2.49000e-01, -5.22600e-02], - [ 1.81400e+01, 7.94600e-01, -2.50100e-02, 5.70000e-03], - [ 2.11900e-01, 3.44400e-01, 7.26200e-02, -4.06800e-02], - [-2.48000e-01, 1.17700e-01, 8.28400e-02, 4.94600e-03], - [-1.39500e-01, 7.77300e-03, 1.80600e-02, 1.85200e-02], - [-2.61400e-02, -2.20200e-02, -1.20200e-02, 5.76600e-03]]) -# Reaction index: Chemkin #833; RMG #31548 -# PDep reaction: PDepNetwork #373 -# Flux pairs: C8H10O(5316), C8H10O(4207); - -# Reaction 833 -chebyshev_reaction('C8H10O(5316) (+ M) <=> C8H10O(4207) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.01800e+00, 2.94500e+00, -3.10900e-02, -8.44200e-02], - [ 6.68800e-01, -6.04500e-02, 1.43800e-01, 5.63900e-02], - [-4.47300e-01, 1.47900e-01, -4.87900e-02, 3.51700e-02], - [-3.90300e-01, 2.60800e-01, -3.14100e-02, -1.61300e-02], - [-2.62800e-01, 1.65500e-01, 7.82600e-03, -2.05800e-02], - [-1.03700e-01, 5.52700e-02, 1.04200e-02, -7.08800e-03]]) -# Reaction index: Chemkin #834; RMG #30404 -# PDep reaction: PDepNetwork #305 -# Flux pairs: C8H10O(5215), C8H10O(5230); - -# Reaction 834 -chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(5230) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.73200e+00, 3.48200e+00, 5.32800e-02, -1.74500e-02], - [ 9.44700e-01, -3.07500e-01, -4.69000e-02, 7.82800e-03], - [ 2.00900e-01, 5.20000e-01, -1.15500e-01, 1.15500e-03], - [-3.89500e-01, 3.91200e-01, 2.20800e-02, -3.65500e-02], - [-1.83600e-01, -1.52600e-03, 5.58400e-02, -8.42600e-03], - [ 4.43300e-02, -8.25200e-02, -1.16400e-02, 2.11700e-02]]) -# Reaction index: Chemkin #835; RMG #30406 -# PDep reaction: PDepNetwork #305 -# Flux pairs: C8H10O(5215), C8H10O(5316); - -# Reaction 835 -chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(5316) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.82200e+00, 3.52500e+00, 4.47800e-02, -1.37100e-02], - [ 4.34900e-01, -3.56700e-01, -2.60000e-02, 1.87700e-03], - [ 4.08500e-01, 4.42500e-01, -1.12800e-01, 2.31900e-03], - [-3.18000e-01, 4.44700e-01, -3.34000e-03, -3.07500e-02], - [-2.59700e-01, 4.74300e-02, 6.28100e-02, -1.55100e-02], - [-1.41600e-02, -1.02800e-01, 2.87600e-03, 1.98400e-02]]) -# Reaction index: Chemkin #836; RMG #31183 -# PDep reaction: PDepNetwork #372 -# Flux pairs: C8H10O(5230), C8H10O(5316); - -# Reaction 836 -chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(5316) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.56100e+00, 3.67600e+00, 3.08200e-02, -1.07900e-02], - [ 9.04100e-01, -4.08300e-01, 2.03400e-02, -8.41700e-03], - [ 5.01800e-02, 5.65400e-02, -5.49000e-02, 2.24900e-03], - [-1.43600e-01, 3.43000e-01, -6.53200e-02, -6.32300e-03], - [-1.44200e-01, 2.96200e-01, -9.27500e-03, -1.75400e-02], - [-6.37500e-02, 8.28600e-02, 3.66500e-02, -9.39800e-03]]) -# Reaction index: Chemkin #837; RMG #12990 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), C8H13O(2200); - -# Reaction 837 -chebyshev_reaction('PB8(20) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.79200e+00, -5.26800e-01, -3.14000e-01, 2.06500e-02], - [ 1.24200e+01, 1.70600e+00, -1.81600e-01, -4.98900e-02], - [-5.43900e-01, 6.12800e-01, 1.23200e-02, -1.97500e-02], - [-3.77900e-01, 2.34900e-01, 1.15000e-02, 1.22600e-03], - [-1.84000e-01, 1.45800e-01, 4.21200e-03, -1.39800e-03], - [-1.16600e-01, 7.58900e-02, 1.17600e-02, -1.95400e-03]]) -# Reaction index: Chemkin #838; RMG #13017 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), C8H13O(2200); - -# Reaction 838 -chebyshev_reaction('PB9(21) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.09100e+00, -1.60700e-01, -1.81200e-01, 5.41500e-02], - [ 1.28100e+01, 3.04800e+00, -1.34500e-01, -1.26500e-01], - [-3.26100e-01, 2.79500e-01, -1.44700e-01, -1.71800e-03], - [-5.62000e-01, 8.72600e-02, 1.28600e-01, 5.11500e-02], - [-3.48800e-01, 1.04400e-01, 8.12700e-02, -2.88000e-02], - [-1.82600e-01, 2.73600e-02, 3.28500e-03, -1.51800e-02]]) -# Reaction index: Chemkin #839; RMG #13044 -# PDep reaction: PDepNetwork #114 -# Flux pairs: H_rad(19), C8H13O(2200); 2BF(1), C8H13O(2200); - -# Reaction 839 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.59900e+00, -8.72700e-01, -2.62100e-01, 1.63100e-02], - [ 2.93000e+00, 1.34700e+00, -1.58400e-01, -5.06100e-02], - [-3.07600e-01, 5.19100e-01, 2.64200e-02, -2.85500e-02], - [-2.59400e-01, 2.03000e-01, 3.71200e-02, -6.08600e-03], - [-1.03000e-01, 1.11200e-01, 2.43700e-02, -4.42600e-03], - [-5.52400e-02, 4.51700e-02, 2.09700e-02, -2.19700e-03]]) -# Reaction index: Chemkin #840; RMG #13075 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), C8H13O(2200); - -# Reaction 840 -chebyshev_reaction('C8H13O(1572) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.71300e+00, 3.21700e-01, -1.11000e-01, 1.06700e-01], - [ 8.24500e+00, 2.87300e+00, -2.59000e-01, -2.10300e-01], - [-4.80700e-01, 1.99700e-01, -2.47500e-02, 6.02700e-02], - [-4.56600e-01, 1.28900e-01, 1.61700e-01, 8.70800e-03], - [-2.35600e-01, 7.72300e-02, 4.59200e-02, -3.19400e-02], - [-1.06600e-01, 2.39600e-02, -1.99100e-03, 2.83500e-03]]) -# Reaction index: Chemkin #841; RMG #26846 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), C8H13O(2200); - -# Reaction 841 -chebyshev_reaction('PB10(22) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.23300e-01, -5.91000e-01, -2.80500e-01, 3.53300e-02], - [ 8.43000e+00, 1.74400e+00, -1.64700e-01, -3.48500e-02], - [-8.08300e-01, 7.96100e-01, 1.80600e-02, -3.18500e-02], - [-5.24700e-01, 3.46500e-01, 3.08300e-02, -1.03900e-02], - [-1.97000e-01, 1.49000e-01, 1.71500e-02, -4.66700e-03], - [-6.73000e-02, 4.63100e-02, 1.11600e-02, -2.45000e-03]]) -# Reaction index: Chemkin #842; RMG #27041 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), C8H13O(2200); - -# Reaction 842 -chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.33800e+00, -1.04900e+00, -6.20500e-01, 2.27600e-02], - [ 3.12700e+00, 2.35100e+00, -6.43900e-02, -8.34100e-02], - [-6.06400e-01, 7.75500e-01, 9.88500e-02, -1.60400e-02], - [-4.07100e-01, 2.78000e-01, 5.64700e-02, 4.18600e-03], - [-2.05100e-01, 1.12600e-01, 2.40300e-02, 1.01500e-03], - [-1.16000e-01, 2.66200e-02, 1.23100e-02, -1.91600e-04]]) -# Reaction index: Chemkin #843; RMG #27248 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), C8H13O(2200); - -# Reaction 843 -chebyshev_reaction('C8H13O(1335) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.69500e-01, 6.39100e-01, -1.74600e-01, 2.00400e-02], - [ 1.01500e+01, 9.06800e-01, -1.69400e-01, -1.85700e-02], - [-8.08100e-01, 5.19000e-01, -4.68000e-02, -2.48000e-02], - [-4.13200e-01, 2.82000e-01, -5.07900e-03, -1.26700e-02], - [-2.25000e-01, 1.54200e-01, 4.20900e-03, -5.28800e-03], - [-1.17800e-01, 7.16300e-02, 9.55100e-03, -2.70300e-03]]) -# Reaction index: Chemkin #844; RMG #32959 -# PDep reaction: PDepNetwork #374 -# Flux pairs: C8H13O(2200), hcch(101); C8H13O(2200), C6H11O(2185); - -# Reaction 844 -chebyshev_reaction('C8H13O(2200) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41500e+01, -1.33400e+00, -4.63400e-01, 7.01200e-02], - [ 1.90600e+01, 2.28200e+00, 1.15100e-01, -9.17900e-02], - [-1.51200e-01, 8.68700e-01, 1.56900e-01, -3.94300e-02], - [-3.23800e-01, 1.26900e-01, 6.44200e-02, -7.10700e-03], - [-1.94800e-01, -5.38800e-02, 1.30800e-02, 9.13500e-03], - [-4.47100e-02, -4.37600e-02, -8.50800e-04, 1.10600e-02]]) -# Reaction index: Chemkin #845; RMG #32961 -# PDep reaction: PDepNetwork #374 -# Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1531); - -# Reaction 845 -chebyshev_reaction('C8H13O(2200) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.65000e+01, 1.82500e+00, -1.05400e-01, -4.46600e-02], - [ 4.01600e+01, -1.53700e-02, -1.39500e-02, -1.00900e-02], - [ 5.75100e-02, -2.40500e-03, -3.81600e-03, -3.51900e-03], - [-2.44300e-01, 2.14800e-02, 1.39300e-02, 6.59600e-03], - [-2.35400e-01, 3.23300e-02, 2.05400e-02, 9.40800e-03], - [-1.08200e-01, 1.85400e-02, 1.09700e-02, 4.49000e-03]]) -# Reaction index: Chemkin #846; RMG #32962 -# PDep reaction: PDepNetwork #374 -# Flux pairs: C8H13O(2200), P3-2(60); C8H13O(2200), PC4H9(264); - -# Reaction 846 -chebyshev_reaction('C8H13O(2200) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.00800e+01, -1.81400e+00, -4.04100e-01, 9.46900e-03], - [ 1.51100e+01, 2.03500e+00, -1.09900e-01, -6.88800e-02], - [-4.33500e-01, 4.72900e-01, 5.31100e-02, -8.75700e-03], - [-3.12700e-01, 1.41700e-01, 2.04500e-02, 1.55000e-03], - [-1.01300e-01, 1.16800e-01, 1.86100e-02, -4.36600e-03], - [-6.18900e-02, 5.75900e-02, 2.20200e-02, -1.24800e-03]]) -# Reaction index: Chemkin #847; RMG #32963 -# PDep reaction: PDepNetwork #374 -# Flux pairs: C8H13O(2200), CH2CHO(73); C8H13O(2200), C#CCCCC(1348); - -# Reaction 847 -chebyshev_reaction('C8H13O(2200) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.37700e+01, -1.14900e+00, -8.10900e-01, -4.19900e-02], - [ 1.98800e+01, 1.66700e+00, 1.95900e-01, -5.87700e-02], - [-4.78300e-01, 4.84600e-01, 1.45700e-01, -1.00200e-02], - [-3.42100e-01, 1.70000e-01, 7.62300e-02, 7.22000e-03], - [-2.09400e-01, 8.28800e-02, 3.07100e-02, 5.08100e-03], - [-1.09500e-01, 1.32300e-02, 7.47800e-03, 3.22600e-03]]) -# Reaction index: Chemkin #848; RMG #32964 -# PDep reaction: PDepNetwork #374 -# Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1300); - -# Reaction 848 -chebyshev_reaction('C8H13O(2200) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.08900e+01, 1.23000e+00, -3.90100e-01, -1.11600e-01], - [ 3.04900e+01, 3.73300e-01, 1.36900e-01, -2.93000e-03], - [-1.48200e+00, 7.51400e-02, 5.32000e-02, 2.41700e-02], - [-6.64100e-01, 4.78100e-02, 3.34900e-02, 1.79000e-02], - [-3.46800e-01, 3.72600e-02, 2.19000e-02, 8.89400e-03], - [-1.46500e-01, 1.27900e-02, 5.57900e-03, 8.12200e-04]]) -# Reaction index: Chemkin #849; RMG #33278 -# PDep reaction: PDepNetwork #375 -# Flux pairs: C5H5O3(1765), O2(16); C5H5O3(1765), C5H5O(1326); - -# Reaction 849 -chebyshev_reaction('C5H5O3(1765) (+ M) <=> O2(16) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.36100e+00, -1.38200e-01, -3.71400e-01, -9.24000e-03], - [ 3.05300e+00, 1.19400e+00, -6.15300e-03, -4.85700e-02], - [-1.11200e-01, 2.93900e-01, 5.28800e-02, -8.53000e-03], - [-8.44900e-02, 1.13400e-01, 3.80400e-02, -6.04400e-03], - [-5.41700e-02, 5.86800e-02, 2.50900e-02, -1.67600e-03], - [-3.52200e-02, 1.09000e-02, 1.31700e-02, 1.61500e-03]]) -# Reaction index: Chemkin #850; RMG #33205 -# PDep reaction: PDepNetwork #375 -# Flux pairs: C5H5O3(1765), C5H5O3(1619); - -# Reaction 850 -chebyshev_reaction('C5H5O3(1765) (+ M) <=> C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.84300e+00, 1.56100e+00, -3.44000e-01, 4.39700e-03], - [ 1.91700e+00, 1.14100e+00, -2.62600e-02, -5.20000e-02], - [-4.16600e-01, 4.15900e-01, 2.79900e-02, -9.85100e-03], - [-2.56000e-01, 1.87900e-01, 2.06400e-02, -5.27900e-03], - [-1.43000e-01, 8.03700e-02, 1.76300e-02, -2.88100e-03], - [-5.64300e-02, 1.32500e-02, 1.30200e-02, -2.03400e-04]]) -# Reaction index: Chemkin #851; RMG #33277 -# PDep reaction: PDepNetwork #375 -# Flux pairs: C5H5O3(1765), C5H5O3(1621); - -# Reaction 851 -chebyshev_reaction('C5H5O3(1765) (+ M) <=> C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.72000e+01, 3.97200e+00, -1.95600e-02, -1.07800e-02], - [ 2.53400e+01, -1.05300e-02, -7.22300e-03, -3.94300e-03], - [-1.38900e+00, 1.00200e-03, 6.72200e-04, 3.50300e-04], - [-4.20000e-01, 7.81900e-03, 5.31300e-03, 2.84500e-03], - [-4.03600e-01, 7.39300e-03, 5.01900e-03, 2.68300e-03], - [-2.32000e-01, 2.12100e-03, 1.43200e-03, 7.56700e-04]]) -# Reaction index: Chemkin #852; RMG #10471 -# PDep reaction: PDepNetwork #95 -# Flux pairs: C5H5O3(1620), C5H5O3(1765); - -# Reaction 852 -chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1765) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.29200e+01, 3.95900e+00, -2.83100e-02, -1.53700e-02], - [ 2.51900e+01, -2.55500e-02, -1.72700e-02, -9.16500e-03], - [-1.70000e+00, 7.41900e-04, 5.33900e-04, 3.16700e-04], - [-6.36300e-01, 1.62100e-02, 1.09100e-02, 5.73400e-03], - [-2.23600e-01, 1.49000e-02, 9.94000e-03, 5.13400e-03], - [-2.42000e-02, 4.80000e-03, 3.12400e-03, 1.53100e-03]]) -# Reaction index: Chemkin #853; RMG #29063 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), C8H13O(5152); - -# Reaction 853 -chebyshev_reaction('C8H13O(1335) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.09200e+00, -9.21300e-01, -2.78300e-01, 3.10400e-02], - [ 1.09400e+01, 1.48700e+00, -2.54300e-01, -2.79300e-02], - [-7.32200e-01, 7.36200e-01, -3.02500e-02, -4.02000e-02], - [-3.84600e-01, 3.45600e-01, 2.01400e-02, -1.63600e-02], - [-1.76200e-01, 1.89800e-01, 1.10100e-02, -3.22300e-03], - [-1.13600e-01, 9.35400e-02, 1.00300e-02, -1.30100e-03]]) -# Reaction index: Chemkin #854; RMG #32551 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), C8H13O(5152); - -# Reaction 854 -chebyshev_reaction('PB8(20) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.05500e+00, -1.93900e+00, -4.26200e-01, 2.96100e-02], - [ 1.30500e+01, 2.27600e+00, -2.27700e-01, -5.88600e-02], - [-5.57000e-01, 7.30300e-01, 2.63200e-02, -2.58500e-02], - [-3.53200e-01, 2.65400e-01, 1.73400e-02, -2.69700e-03], - [-1.35000e-01, 1.81700e-01, 5.17700e-03, -2.48600e-03], - [-1.14700e-01, 9.74800e-02, 1.31300e-02, -1.20800e-03]]) -# Reaction index: Chemkin #855; RMG #32589 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), C8H13O(5152); - -# Reaction 855 -chebyshev_reaction('PB9(21) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.06900e+00, -1.39100e+00, -3.02800e-01, 6.05300e-02], - [ 1.31600e+01, 3.43200e+00, -2.63600e-01, -1.39200e-01], - [-4.29300e-01, 3.67700e-01, -8.01000e-02, 2.10600e-02], - [-5.28400e-01, 1.78500e-01, 1.60300e-01, 2.58900e-02], - [-2.97000e-01, 1.48200e-01, 5.55600e-02, -3.68900e-02], - [-1.68700e-01, 6.10200e-02, -2.43000e-03, -7.66900e-03]]) -# Reaction index: Chemkin #856; RMG #32627 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), C8H13O(5152); - -# Reaction 856 -chebyshev_reaction('PB10(22) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.77800e-01, -2.03100e+00, -3.88400e-01, 4.62800e-02], - [ 9.11500e+00, 2.33400e+00, -2.19900e-01, -4.40100e-02], - [-8.35900e-01, 9.34100e-01, 4.45300e-02, -4.30000e-02], - [-5.11700e-01, 3.73900e-01, 4.66100e-02, -1.29000e-02], - [-1.40000e-01, 1.81900e-01, 1.49300e-02, -3.66100e-03], - [-5.49500e-02, 7.14800e-02, 7.52300e-03, -1.99000e-03]]) -# Reaction index: Chemkin #857; RMG #32665 -# PDep reaction: PDepNetwork #114 -# Flux pairs: H_rad(19), C8H13O(5152); 2BF(1), C8H13O(5152); - -# Reaction 857 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.40500e+00, -2.26100e+00, -3.94700e-01, 2.72000e-02], - [ 3.55000e+00, 2.01600e+00, -2.27200e-01, -6.74800e-02], - [-3.87200e-01, 6.94600e-01, 5.62900e-02, -4.19400e-02], - [-2.79000e-01, 2.49600e-01, 5.60400e-02, -8.74200e-03], - [-7.56800e-02, 1.54100e-01, 2.53300e-02, -3.50200e-03], - [-6.31000e-02, 7.10400e-02, 1.96200e-02, -1.42000e-03]]) -# Reaction index: Chemkin #858; RMG #32703 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), C8H13O(5152); - -# Reaction 858 -chebyshev_reaction('C8H13O(1572) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.62100e+00, -8.50800e-01, -2.55300e-01, 9.27100e-02], - [ 8.53100e+00, 3.26500e+00, -3.74600e-01, -1.96700e-01], - [-5.84800e-01, 3.47600e-01, 5.85500e-02, 6.17100e-02], - [-4.46000e-01, 1.99600e-01, 1.71800e-01, -1.58900e-02], - [-1.86200e-01, 1.29700e-01, 3.00900e-02, -2.86200e-02], - [-9.95500e-02, 5.75900e-02, -5.32000e-03, 3.27000e-03]]) -# Reaction index: Chemkin #859; RMG #32741 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), C8H13O(5152); - -# Reaction 859 -chebyshev_reaction('C8H13O(1583) (+ M) <=> C8H13O(5152) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.19800e+00, -2.40200e+00, -7.36700e-01, 3.30200e-02], - [ 3.70300e+00, 2.92500e+00, -1.14500e-01, -8.72400e-02], - [-6.85600e-01, 8.77500e-01, 1.19700e-01, -2.49100e-02], - [-4.04100e-01, 2.97500e-01, 6.68200e-02, 1.36900e-03], - [-1.54700e-01, 1.47800e-01, 1.93500e-02, 1.58300e-03], - [-1.06600e-01, 5.40900e-02, 7.70700e-03, -5.60700e-04]]) -# Reaction index: Chemkin #860; RMG #33801 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), C8H13O(2200); - -# Reaction 860 -chebyshev_reaction('C8H13O(5152) (+ M) <=> C8H13O(2200) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.63500e+00, 3.79100e-01, -9.76600e-02, 6.63900e-03], - [ 5.89500e+00, 6.82100e-01, -1.63700e-01, 5.51100e-03], - [-2.88700e-01, 5.03600e-01, -9.46800e-02, -8.60800e-03], - [-2.56200e-01, 3.15800e-01, -3.34600e-02, -1.53900e-02], - [-1.73500e-01, 1.75200e-01, -7.92700e-04, -1.24500e-02], - [-1.04700e-01, 8.70800e-02, 9.72600e-03, -6.10100e-03]]) -# Reaction index: Chemkin #861; RMG #33851 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), hcch(101); C8H13O(5152), C6H11O(2185); - -# Reaction 861 -chebyshev_reaction('C8H13O(5152) (+ M) <=> hcch(101) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.70600e+01, -1.44900e+00, -5.40100e-01, 3.18700e-02], - [ 2.09900e+01, 2.30800e+00, -7.13100e-02, -1.10700e-01], - [-2.90800e-01, 4.07400e-01, 2.42500e-01, -2.19300e-02], - [-3.30000e-01, 1.51100e-01, 7.74800e-02, 7.97300e-03], - [-1.44100e-01, 7.51400e-02, 1.13300e-02, 8.35900e-03], - [-8.30600e-02, 3.23900e-02, 8.66500e-03, -3.74600e-03]]) -# Reaction index: Chemkin #862; RMG #33853 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1531); - -# Reaction 862 -chebyshev_reaction('C8H13O(5152) (+ M) <=> H_rad(19) + C8H12O(1531) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.66900e+01, 1.37500e+00, -3.51900e-01, -1.26300e-01], - [ 3.90800e+01, 2.45500e-01, 1.17900e-01, 2.30500e-02], - [-1.68300e-01, -2.68100e-03, 7.58500e-03, 1.04500e-02], - [-2.75900e-01, 3.94400e-02, 2.10700e-02, 7.06600e-03], - [-2.58800e-01, 8.21100e-02, 4.17400e-02, 1.08400e-02], - [-1.47200e-01, 3.37900e-02, 1.90500e-02, 6.74900e-03]]) -# Reaction index: Chemkin #863; RMG #33854 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), P3-2(60); C8H13O(5152), PC4H9(264); - -# Reaction 863 -chebyshev_reaction('C8H13O(5152) (+ M) <=> P3-2(60) + PC4H9(264) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.11500e+01, -3.11900e+00, -5.32700e-01, 1.75800e-02], - [ 1.52100e+01, 2.60100e+00, -1.61800e-01, -7.50500e-02], - [-4.82400e-01, 5.87300e-01, 5.94500e-02, -2.04400e-02], - [-2.95800e-01, 1.88700e-01, 3.06300e-02, -5.95900e-03], - [-6.29300e-02, 1.62500e-01, 2.26900e-02, -4.28600e-03], - [-6.82800e-02, 8.32800e-02, 2.27400e-02, -1.46500e-04]]) -# Reaction index: Chemkin #864; RMG #33855 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), CH2CHO(73); C8H13O(5152), C#CCCCC(1348); - -# Reaction 864 -chebyshev_reaction('C8H13O(5152) (+ M) <=> CH2CHO(73) + C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44300e+01, -2.37600e+00, -9.77700e-01, -1.15900e-02], - [ 1.95700e+01, 2.27900e+00, 1.47600e-01, -9.26000e-02], - [-5.67400e-01, 5.80000e-01, 1.84900e-01, -2.61100e-02], - [-3.39200e-01, 1.96900e-01, 8.86100e-02, 8.82700e-03], - [-1.72200e-01, 1.31600e-01, 2.49700e-02, 3.74200e-03], - [-1.10700e-01, 4.49600e-02, 7.28700e-03, -1.21300e-03]]) -# Reaction index: Chemkin #865; RMG #33856 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1300); - -# Reaction 865 -chebyshev_reaction('C8H13O(5152) (+ M) <=> H_rad(19) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.10600e+01, 6.20800e-01, -6.86500e-01, -1.81000e-01], - [ 2.95100e+01, 7.12300e-01, 2.83500e-01, 1.47900e-02], - [-1.63900e+00, 6.96500e-02, 6.69500e-02, 4.09800e-02], - [-6.75400e-01, 7.58400e-02, 4.04500e-02, 1.48300e-02], - [-3.42800e-01, 9.14900e-02, 3.89700e-02, 4.88100e-03], - [-1.72000e-01, 3.32100e-02, 1.47100e-02, 2.05500e-03]]) -# Reaction index: Chemkin #866; RMG #35483 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 866 -reaction('NC3H7O2(178) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #867; RMG #35486 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 867 -reaction('C3H6OOH1-3(195) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #868; RMG #35487 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 868 -reaction('NC3H7O2(178) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #869; RMG #35490 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 869 -reaction('C3H6OOH1-3(195) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422)', [3.941700e+12, -0.039, 0.0]) -# Reaction index: Chemkin #870; RMG #35524 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 870 -reaction('H_rad(19) + 2BF_radical_3(8) <=> H2(23) + C8H10O(1422)', [3.620000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #871; RMG #35525 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 871 -reaction('H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1422)', [1.191692e+10, 0.568, 0.0]) -# Reaction index: Chemkin #872; RMG #35930 -# Template reaction: Disproportionation -# Flux pairs: IC3H7(176), C3H6(177); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 872 -reaction('hydroperoxyl(17) + IC3H7(176) <=> H2O2(28) + C3H6(177)', [4.338000e+13, 0.0, 5.321]) -# Reaction index: Chemkin #873; RMG #35967 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H6O(1445); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 873 -reaction('hydroperoxyl(17) + C6H7O(1325) <=> H2O2(28) + C6H6O(1445)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #874; RMG #35969 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H6O(1445); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 874 -reaction('hydroperoxyl(17) + C6H7O(1786) <=> H2O2(28) + C6H6O(1445)', [2.169000e+13, 0.0, 8.331]) -# Reaction index: Chemkin #875; RMG #35972 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R - -# Reaction 875 -reaction('hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2847)', [9.445080e+09, 0.509, 0.0]) -# Reaction index: Chemkin #876; RMG #36045 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 876 -reaction('hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2871)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #877; RMG #36133 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), C8H10O(1374); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 877 -reaction('hydroperoxyl(17) + 2BF_radical_0(2) <=> H2O2(28) + C8H10O(1374)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #878; RMG #36137 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1374); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 878 -reaction('hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1374)', [2.169000e+13, 0.0, 5.413]) -# Reaction index: Chemkin #879; RMG #34034 -# PDep reaction: PDepNetwork #377 -# Flux pairs: O2(16), C5H5O5(5963); C5H5O3(1765), C5H5O5(5963); - -# Reaction 879 -chebyshev_reaction('O2(16) + C5H5O3(1765) (+ M) <=> C5H5O5(5963) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.22600e+01, 3.38400e-01, -9.93300e-02, 9.08800e-03], - [-4.80000e-01, 5.43500e-01, -1.36100e-01, -5.20100e-04], - [-2.78300e-01, 3.04200e-01, -3.88700e-02, -1.99800e-02], - [-1.44900e-01, 1.34600e-01, 1.01000e-02, -1.84600e-02], - [-7.83800e-02, 6.15500e-02, 1.45100e-02, -7.95800e-03], - [-4.67000e-02, 3.37200e-02, 8.41200e-03, -1.94800e-03]]) -# Reaction index: Chemkin #880; RMG #33001 -# PDep reaction: PDepNetwork #374 -# Flux pairs: C8H13O(2200), C2H5(127); C8H13O(2200), C6H8O(5930); - -# Reaction 880 -chebyshev_reaction('C8H13O(2200) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.40700e+00, -1.14000e+00, -2.32000e-01, 2.92400e-02], - [ 1.33200e+01, 1.17600e+00, -2.02300e-01, -2.58800e-02], - [-4.18600e-01, 5.95300e-01, -1.18900e-02, -4.17700e-02], - [-2.91700e-01, 2.83600e-01, 3.32300e-02, -2.13300e-02], - [-1.16500e-01, 1.46900e-01, 2.34500e-02, -6.05300e-03], - [-5.82200e-02, 6.13700e-02, 1.72500e-02, -1.23900e-03]]) -# Reaction index: Chemkin #881; RMG #33382 -# PDep reaction: PDepNetwork #36 -# Flux pairs: PB8(20), C2H5(127); PB8(20), C6H8O(5930); - -# Reaction 881 -chebyshev_reaction('PB8(20) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.85200e+00, -2.97700e+00, -5.59600e-01, 1.74600e-02], - [ 1.56400e+01, 2.56700e+00, -1.37600e-01, -7.80800e-02], - [-3.04400e-01, 5.55600e-01, 6.32600e-02, -2.03900e-02], - [-2.68800e-01, 1.85900e-01, 3.25500e-02, -6.95400e-03], - [-6.67100e-02, 1.63500e-01, 2.47800e-02, -4.37800e-03], - [-8.27200e-02, 8.17200e-02, 2.35500e-02, 5.72000e-05]]) -# Reaction index: Chemkin #882; RMG #33419 -# PDep reaction: PDepNetwork #37 -# Flux pairs: PB9(21), C2H5(127); PB9(21), C6H8O(5930); - -# Reaction 882 -chebyshev_reaction('PB9(21) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.00600e+01, -2.36300e+00, -4.02400e-01, 2.51000e-02], - [ 1.52200e+01, 3.11300e+00, -2.43900e-01, -1.12200e-01], - [-2.67200e-01, 2.61900e-01, 1.46000e-01, 2.20700e-02], - [-4.45100e-01, 1.85700e-01, 1.57900e-01, -2.86500e-02], - [-1.89600e-01, 1.17600e-01, 6.17900e-03, -5.34000e-03], - [-8.62700e-02, 3.48500e-02, -3.97100e-03, 1.08300e-02]]) -# Reaction index: Chemkin #883; RMG #33456 -# PDep reaction: PDepNetwork #38 -# Flux pairs: PB10(22), C2H5(127); PB10(22), C6H8O(5930); - -# Reaction 883 -chebyshev_reaction('PB10(22) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.79500e+00, -3.15000e+00, -5.08100e-01, 3.65600e-02], - [ 1.18100e+01, 2.72400e+00, -1.61900e-01, -7.35300e-02], - [-6.57200e-01, 8.09300e-01, 9.80100e-02, -4.46500e-02], - [-4.40700e-01, 2.81400e-01, 6.50500e-02, -1.13100e-02], - [-3.38800e-02, 1.46700e-01, 2.46500e-02, -2.82800e-03], - [ 1.08800e-02, 4.82900e-02, 1.23500e-02, -3.27800e-04]]) -# Reaction index: Chemkin #884; RMG #33493 -# PDep reaction: PDepNetwork #114 -# Flux pairs: 2BF(1), C6H8O(5930); H_rad(19), C2H5(127); - -# Reaction 884 -chebyshev_reaction('H_rad(19) + 2BF(1) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.04900e+00, -3.59700e+00, -4.88800e-01, 1.52500e-02], - [ 6.33800e+00, 2.19900e+00, -1.12000e-01, -9.67200e-02], - [-1.44200e-01, 4.92800e-01, 1.23700e-01, -2.99500e-02], - [-1.86600e-01, 1.30200e-01, 7.47300e-02, -2.73000e-03], - [ 2.23500e-02, 1.09800e-01, 3.57500e-02, 2.80200e-04], - [-9.94300e-03, 4.62000e-02, 2.10900e-02, 3.57800e-03]]) -# Reaction index: Chemkin #885; RMG #33530 -# PDep reaction: PDepNetwork #123 -# Flux pairs: C8H13O(1572), C2H5(127); C8H13O(1572), C6H8O(5930); - -# Reaction 885 -chebyshev_reaction('C8H13O(1572) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.36900e+00, -1.90900e+00, -3.83600e-01, 3.50300e-02], - [ 1.06100e+01, 2.88400e+00, -2.63900e-01, -1.26400e-01], - [-4.10100e-01, 2.88600e-01, 2.53200e-01, 1.72500e-02], - [-3.63200e-01, 1.72100e-01, 1.26600e-01, -2.75500e-02], - [-5.33800e-02, 8.62200e-02, -5.61000e-03, 1.20600e-02], - [-1.40400e-02, 2.20500e-02, 4.49500e-03, 6.45700e-03]]) -# Reaction index: Chemkin #886; RMG #33567 -# PDep reaction: PDepNetwork #166 -# Flux pairs: C8H13O(1583), C2H5(127); C8H13O(1583), C6H8O(5930); - -# Reaction 886 -chebyshev_reaction('C8H13O(1583) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.89200e-01, -3.49200e+00, -8.19500e-01, 1.42700e-02], - [ 6.15600e+00, 3.14200e+00, -1.84600e-02, -1.03400e-01], - [-5.54000e-01, 7.13400e-01, 1.68500e-01, -2.40100e-02], - [-3.50300e-01, 2.05300e-01, 8.71400e-02, 2.33900e-03], - [-6.05500e-02, 1.15200e-01, 2.94800e-02, 2.40900e-03], - [-4.63600e-02, 3.89400e-02, 1.01000e-02, -1.32500e-04]]) -# Reaction index: Chemkin #887; RMG #33604 -# PDep reaction: PDepNetwork #290 -# Flux pairs: C8H13O(1335), C2H5(127); C8H13O(1335), C6H8O(5930); - -# Reaction 887 -chebyshev_reaction('C8H13O(1335) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.41200e+00, -2.25200e+00, -4.11900e-01, 3.11800e-02], - [ 1.40600e+01, 1.96700e+00, -2.25000e-01, -6.89800e-02], - [-4.44500e-01, 6.67200e-01, 5.62400e-02, -4.18600e-02], - [-3.20100e-01, 2.47900e-01, 5.38500e-02, -9.26800e-03], - [-9.05500e-02, 1.59100e-01, 2.37400e-02, -4.12100e-03], - [-6.57100e-02, 7.56700e-02, 1.88600e-02, -1.89300e-03]]) -# Reaction index: Chemkin #888; RMG #33762 -# PDep reaction: PDepNetwork #376 -# Flux pairs: C8H13O(5152), C2H5(127); C8H13O(5152), C6H8O(5930); - -# Reaction 888 -chebyshev_reaction('C8H13O(5152) (+ M) <=> C2H5(127) + C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.19900e+00, 3.25100e-01, -8.70000e-02, 5.66500e-03], - [ 1.19400e+01, 5.34400e-01, -1.21300e-01, -2.97200e-03], - [-3.61300e-01, 3.39800e-01, -4.71900e-02, -1.52200e-02], - [-2.05600e-01, 1.83400e-01, -1.54600e-03, -1.62800e-02], - [-1.16900e-01, 9.05200e-02, 1.32900e-02, -1.04400e-02], - [-6.39000e-02, 3.91700e-02, 1.39400e-02, -4.27900e-03]]) -# Reaction index: Chemkin #889; RMG #37403 -# PDep reaction: PDepNetwork #391 -# Flux pairs: C8H10O(5314), C8H10O(1374); - -# Reaction 889 -chebyshev_reaction('C8H10O(5314) (+ M) <=> C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.23700e+00, 1.32700e+00, -3.30800e-01, -6.64100e-02], - [ 8.04400e-01, 9.70300e-01, 1.71600e-01, 1.09600e-02], - [-6.47500e-01, 1.88600e-01, 1.15200e-03, 1.82600e-02], - [-4.04300e-01, 1.44800e-01, 7.84200e-03, 1.98800e-03], - [-2.45200e-01, 8.73800e-02, 1.40300e-02, 4.93200e-04], - [-1.35600e-01, 3.02100e-02, 5.65200e-03, -5.04900e-04]]) -# Reaction index: Chemkin #890; RMG #29968 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(5314); C6H6O(1445), C8H10O(5314); - -# Reaction 890 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(5314) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.74900e+01, 6.22300e-01, -2.51900e-01, -5.33400e-02], - [ 1.80900e+01, 7.99900e-01, -2.48600e-02, 3.76200e-03], - [ 9.98200e-02, 3.39200e-01, 7.50400e-02, -4.01800e-02], - [-2.67900e-01, 1.11500e-01, 8.33100e-02, 6.55000e-03], - [-1.21100e-01, 4.28700e-03, 1.72500e-02, 1.91400e-02], - [-1.26500e-02, -2.31500e-02, -1.25400e-02, 5.59300e-03]]) -# Reaction index: Chemkin #891; RMG #37402 -# PDep reaction: PDepNetwork #391 -# Flux pairs: C8H10O(5314), C8H10O(4207); - -# Reaction 891 -chebyshev_reaction('C8H10O(5314) (+ M) <=> C8H10O(4207) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.75600e+00, 2.49800e+00, -1.20300e-01, -9.30400e-02], - [ 8.92400e-01, 4.13700e-01, 2.05500e-01, 6.32500e-02], - [-4.72500e-01, 1.90300e-01, -4.91300e-02, 2.74900e-02], - [-4.33300e-01, 2.65500e-01, -1.84900e-02, -1.89400e-02], - [-2.76800e-01, 1.49700e-01, 1.42800e-02, -1.53200e-02], - [-1.00400e-01, 4.21600e-02, 6.23100e-03, -3.91500e-03]]) -# Reaction index: Chemkin #892; RMG #30405 -# PDep reaction: PDepNetwork #305 -# Flux pairs: C8H10O(5215), C8H10O(5314); - -# Reaction 892 -chebyshev_reaction('C8H10O(5215) (+ M) <=> C8H10O(5314) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.92000e+00, 3.11400e+00, -4.77700e-02, -3.54600e-02], - [ 1.37000e+00, 1.83900e-01, 7.17700e-02, 1.94700e-02], - [ 7.80800e-02, 4.07100e-01, -1.18000e-01, 1.19500e-02], - [-4.15900e-01, 3.30600e-01, -1.31300e-03, -4.21500e-02], - [-1.86800e-01, 3.53400e-02, 5.25900e-02, -1.11200e-02], - [ 2.53400e-02, -5.92600e-02, 2.09900e-04, 2.23100e-02]]) -# Reaction index: Chemkin #893; RMG #31182 -# PDep reaction: PDepNetwork #372 -# Flux pairs: C8H10O(5230), C8H10O(5314); - -# Reaction 893 -chebyshev_reaction('C8H10O(5230) (+ M) <=> C8H10O(5314) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.02900e+00, 2.94200e+00, -9.20700e-02, -1.54000e-02], - [ 2.26900e+00, 2.64700e-01, 1.23700e-01, -1.49900e-02], - [ 1.33700e-01, 2.93200e-01, -4.95000e-02, 1.42400e-02], - [-3.42500e-01, 3.36300e-01, -5.44500e-02, -1.00300e-02], - [-2.68600e-01, 1.54500e-01, 1.31800e-02, -2.18400e-02], - [-4.06500e-02, -1.05800e-02, 2.66400e-02, -3.68300e-03]]) -# Reaction index: Chemkin #894; RMG #37320 -# PDep reaction: PDepNetwork #391 -# Flux pairs: C8H10O(5314), C8H10O(5316); - -# Reaction 894 -chebyshev_reaction('C8H10O(5314) (+ M) <=> C8H10O(5316) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.33000e+00, 2.89500e+00, -1.00100e-01, -1.12900e-02], - [ 2.15900e+00, 2.79200e-01, 1.28100e-01, -2.02000e-02], - [ 2.51500e-01, 2.82200e-01, -2.88700e-02, 1.11600e-02], - [-2.72600e-01, 3.18400e-01, -5.39400e-02, -4.54500e-03], - [-3.05100e-01, 1.69800e-01, -1.85700e-03, -1.83600e-02], - [-1.08100e-01, 1.40100e-02, 2.21500e-02, -8.40300e-03]]) -# Reaction index: Chemkin #895; RMG #23225 -# PDep reaction: PDepNetwork #240 -# Flux pairs: O2(16), C4H5O2(4012); c-C4H5(852), C4H5O2(4012); - -# Reaction 895 -chebyshev_reaction('O2(16) + c-C4H5(852) (+ M) <=> C4H5O2(4012) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.18000e+01, 1.14200e+00, -1.69400e-01, 8.33800e-04], - [-1.16900e+00, 7.39100e-01, 8.56800e-02, -2.82100e-02], - [-3.48400e-01, 1.13500e-01, 5.14900e-02, 6.12200e-03], - [-2.01500e-02, -3.01300e-02, 3.03200e-03, 5.19200e-03], - [ 3.78100e-02, -2.10900e-02, -5.61800e-03, 1.78800e-04], - [ 1.61600e-02, -2.06000e-03, -1.36000e-03, -3.83500e-04]]) -# Reaction index: Chemkin #896; RMG #37886 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), CdCCdCCJdO(406); - -# Reaction 896 -chebyshev_reaction('C8H11O(14) (+ M) <=> C3H6(177) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.32400e+00, -1.12100e+00, -6.24000e-01, 5.42300e-03], - [ 1.01800e+01, 1.62000e+00, 2.15000e-02, -8.58900e-02], - [-2.24200e-01, 7.09300e-01, 1.48500e-01, -5.71800e-02], - [-2.68000e-01, 2.56500e-01, 8.71000e-02, -2.88200e-03], - [-1.90600e-01, 3.25900e-02, 3.62300e-02, 1.47800e-02], - [-9.22800e-02, -3.07400e-02, 1.58700e-02, 9.63400e-03]]) -# Reaction index: Chemkin #897; RMG #28863 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(5069); C5H5O(1326), C6H8O(5069); - -# Reaction 897 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(5069) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.04800e+01, 7.59800e-01, -2.06800e-01, 1.97700e-02], - [-3.15700e-01, 6.88500e-01, -4.02000e-02, -5.95800e-02], - [-6.10200e-02, 2.07200e-01, 4.46700e-02, -2.29200e-02], - [-1.82500e-01, 2.34300e-02, 3.05500e-02, 4.19500e-03], - [-1.73800e-01, -1.20000e-02, 8.73700e-03, 7.79500e-03], - [-8.81000e-02, -4.69200e-03, 6.77000e-05, 3.34300e-03]]) -# Reaction index: Chemkin #898; RMG #30359 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(5069); - -# Reaction 898 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(5069) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.81500e+00, 3.07500e+00, 1.83600e-02, -3.09000e-02], - [-7.10000e-02, -2.37800e-01, -2.03400e-01, 4.39500e-02], - [ 2.65600e-01, 5.48000e-01, -1.23000e-01, -5.23800e-02], - [-2.31900e-01, 2.71600e-01, 9.68500e-02, -2.32700e-02], - [-2.80300e-01, -5.42400e-02, 4.60000e-02, 2.40500e-02], - [-1.20000e-01, -7.05300e-02, -2.16700e-02, 2.04000e-03]]) -# Reaction index: Chemkin #899; RMG #26001 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(4568); C5H5O(1326), C6H8O(4568); - -# Reaction 899 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(4568) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.04200e+01, 7.62000e-01, -2.06900e-01, 1.96200e-02], - [-2.10400e-01, 6.89900e-01, -3.97400e-02, -5.97600e-02], - [-5.14200e-02, 2.06700e-01, 4.50700e-02, -2.27900e-02], - [-2.01300e-01, 2.29000e-02, 3.06000e-02, 4.35100e-03], - [-1.78400e-01, -1.21200e-02, 8.66700e-03, 7.84600e-03], - [-8.38700e-02, -4.66000e-03, 4.08000e-05, 3.33000e-03]]) -# Reaction index: Chemkin #900; RMG #30356 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(4568); - -# Reaction 900 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(4568) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.70300e+00, 3.07400e+00, 2.43700e-02, -2.90800e-02], - [ 8.42500e-02, -2.35100e-01, -2.16200e-01, 4.17700e-02], - [ 2.77600e-01, 5.62100e-01, -1.15400e-01, -5.41000e-02], - [-2.57800e-01, 2.62700e-01, 9.98400e-02, -2.06200e-02], - [-2.85600e-01, -5.98900e-02, 4.19600e-02, 2.41100e-02], - [-1.13400e-01, -6.81100e-02, -2.24100e-02, 9.41900e-05]]) -# Reaction index: Chemkin #901; RMG #38429 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(5069); - -# Reaction 901 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(5069) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.90000e+00, 3.30800e+00, -1.72900e-01, -6.09700e-02], - [ 1.25200e+00, -3.60400e-01, 6.01500e-02, 3.39400e-02], - [-8.92100e-02, -1.15700e-01, -5.29200e-02, 2.04200e-02], - [-1.57000e-02, 1.83000e-01, -4.90600e-02, 4.70600e-03], - [-1.32300e-01, 2.22900e-01, -1.73100e-02, -1.46900e-02], - [-1.29000e-01, 1.15600e-01, 1.86500e-02, -1.99900e-02]]) -# Reaction index: Chemkin #902; RMG #25999 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(3458); C5H5O(1326), C6H8O(3458); - -# Reaction 902 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.28200e+01, 6.76300e-01, -2.03300e-01, 2.59000e-02], - [-1.22800e+00, 6.13400e-01, -5.60600e-02, -5.12600e-02], - [-4.90500e-01, 2.05000e-01, 2.91800e-02, -2.51200e-02], - [-1.63800e-01, 3.58000e-02, 2.60200e-02, -8.47300e-04], - [-3.12800e-02, -6.45700e-03, 9.64800e-03, 5.22400e-03], - [ 1.90100e-03, -3.84600e-03, 8.23400e-04, 3.04400e-03]]) -# Reaction index: Chemkin #903; RMG #30358 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(3458); - -# Reaction 903 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.64000e+00, 2.28500e+00, -6.54600e-02, -1.15600e-03], - [-9.18600e-01, 5.03700e-01, -1.01000e-01, -3.22900e-03], - [-4.75500e-01, 3.21300e-01, -5.12800e-02, -1.03300e-02], - [-2.44300e-01, 1.47500e-01, -4.35500e-03, -9.92100e-03], - [-9.73700e-02, 3.58600e-02, 1.30300e-02, -5.44300e-03], - [-2.39500e-02, -4.60100e-03, 1.08600e-02, -4.91300e-04]]) -# Reaction index: Chemkin #904; RMG #38075 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(3458); - -# Reaction 904 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.98300e+00, 2.07200e+00, -6.74800e-02, -1.18000e-02], - [ 1.53300e+00, 3.39500e-01, -1.10700e-02, 1.36000e-02], - [-5.12200e-01, 1.81900e-01, -4.89100e-02, -4.96900e-03], - [-1.84400e-01, 1.29300e-01, -2.22900e-02, -4.81100e-03], - [-1.35500e-01, 6.83700e-02, -6.45000e-03, -3.84000e-03], - [-7.98700e-02, 2.68600e-02, 1.37400e-03, -2.49200e-03]]) -# Reaction index: Chemkin #905; RMG #38431 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(3458); - -# Reaction 905 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.17400e+00, 2.08700e+00, -6.28700e-02, -1.03700e-02], - [ 1.27800e+00, 3.31800e-01, -1.96500e-02, 1.19000e-02], - [-4.74100e-01, 1.88600e-01, -4.83700e-02, -4.85300e-03], - [-2.00700e-01, 1.30800e-01, -2.19500e-02, -4.78900e-03], - [-1.42200e-01, 6.78200e-02, -6.00900e-03, -3.95000e-03], - [-7.62400e-02, 2.59900e-02, 1.84300e-03, -2.51000e-03]]) -# Reaction index: Chemkin #906; RMG #28635 -# PDep reaction: PDepNetwork #279 -# Flux pairs: C7H8O(1423), C7H8O(1844); - -# Reaction 906 -chebyshev_reaction('C7H8O(1423) (+ M) <=> C7H8O(1844) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.38000e+01, 9.40800e-01, -2.90900e-01, 6.36000e-02], - [ 2.29600e+01, 8.39700e-01, -1.00700e-01, -1.38500e-02], - [-5.40300e-01, 3.05600e-01, 3.92000e-02, -1.96800e-02], - [-3.19700e-01, 9.10600e-02, 5.17700e-02, -1.08200e-02], - [-1.88200e-01, 3.33600e-02, 2.65800e-02, -3.22600e-03], - [-1.06700e-01, 1.97900e-02, 4.50300e-03, 1.30300e-03]]) -# Reaction index: Chemkin #907; RMG #39007 -# PDep reaction: PDepNetwork #404 -# Flux pairs: C6H8O(3458), C6H8O(4568); O2(16), O2(16); - -# Reaction 907 -chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> O2(16) + C6H8O(4568) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.92200e+01, -2.58600e-06, -1.80500e-06, -1.01900e-06], - [ 3.49400e+01, 1.72200e-06, 1.20100e-06, 6.78200e-07], - [ 4.51500e-01, -4.62000e-08, -3.22400e-08, -1.82000e-08], - [ 7.58400e-02, 6.56200e-09, 4.57900e-09, 2.58500e-09], - [ 1.67100e-02, 5.30600e-09, 3.70300e-09, 2.09000e-09], - [ 4.61300e-03, 9.54400e-10, 6.66000e-10, 3.76000e-10]]) -# Reaction index: Chemkin #908; RMG #39008 -# PDep reaction: PDepNetwork #404 -# Flux pairs: C6H8O(3458), C6H8O(4572); O2(16), O2(16); - -# Reaction 908 -chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> O2(16) + C6H8O(4572) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.20800e+01, -2.58700e-06, -1.80500e-06, -1.01900e-06], - [ 3.13200e+01, 1.72300e-06, 1.20200e-06, 6.78600e-07], - [-1.95500e-02, -4.62000e-08, -3.22400e-08, -1.82000e-08], - [-1.23700e-02, 6.46000e-09, 4.50700e-09, 2.54500e-09], - [ 3.59100e-04, 5.29000e-09, 3.69100e-09, 2.08400e-09], - [ 8.38800e-04, 9.59700e-10, 6.69600e-10, 3.78100e-10]]) -# Reaction index: Chemkin #909; RMG #39009 -# PDep reaction: PDepNetwork #404 -# Flux pairs: C6H8O(3458), C6H8O(5069); O2(16), O2(16); - -# Reaction 909 -chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> O2(16) + C6H8O(5069) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.94200e+01, -2.58600e-06, -1.80400e-06, -1.01900e-06], - [ 3.57800e+01, 1.72100e-06, 1.20100e-06, 6.78000e-07], - [ 3.85200e-01, -4.61300e-08, -3.21900e-08, -1.81700e-08], - [ 6.48600e-02, 6.59300e-09, 4.60000e-09, 2.59700e-09], - [ 1.17400e-02, 5.30100e-09, 3.69900e-09, 2.08800e-09], - [ 2.73300e-03, 9.52600e-10, 6.64700e-10, 3.75300e-10]]) -# Reaction index: Chemkin #910; RMG #39325 -# PDep reaction: PDepNetwork #402 -# Flux pairs: C6H8O(3458), C5H5O3(1619); O2(16), R1_44(40); - -# Reaction 910 -chebyshev_reaction('O2(16) + C6H8O(3458) (+ M) <=> R1_44(40) + C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.11400e+01, -1.11000e-06, -7.74700e-07, -4.37400e-07], - [ 1.85200e+01, -1.43700e-07, -1.00300e-07, -5.66300e-08], - [ 1.28500e-01, -1.96700e-07, -1.37300e-07, -7.75000e-08], - [ 3.25600e-02, -1.09100e-07, -7.61000e-08, -4.29600e-08], - [ 1.87000e-02, -7.38700e-08, -5.15400e-08, -2.91000e-08], - [ 7.75900e-03, -4.30600e-08, -3.00400e-08, -1.69600e-08]]) -# Reaction index: Chemkin #911; RMG #58361 -# PDep reaction: PDepNetwork #292 -# Flux pairs: C7H8O(4800), C7H8O(1844); - -# Reaction 911 -chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(1844) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.56600e+00, 1.72600e+00, -4.91500e-01, -4.55700e-03], - [ 9.08700e+00, 1.31900e+00, 1.19200e-01, -3.77300e-02], - [-1.41600e+00, 1.77100e-01, 1.18000e-01, 9.33400e-03], - [-5.50900e-01, -4.18700e-02, 3.27500e-02, 1.51900e-02], - [-1.47100e-01, 5.56600e-03, -3.86700e-03, -7.47900e-04], - [-3.03400e-02, 4.21800e-02, -2.96600e-03, -4.90300e-03]]) -# Reaction index: Chemkin #912; RMG #58266 -# PDep reaction: PDepNetwork #291 -# Flux pairs: C7H8O(4707), C7H8O(1844); - -# Reaction 912 -chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(1844) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.36300e+01, 1.23200e+00, -4.57200e-01, 2.02800e-02], - [ 2.08700e+01, 1.13300e+00, 7.23300e-02, -3.12900e-02], - [-1.10300e+00, 1.90900e-01, 1.11900e-01, -1.05400e-02], - [-5.67700e-01, -1.47000e-02, 4.68100e-02, 9.41500e-03], - [-2.41100e-01, 1.42100e-02, -4.94300e-03, 3.10200e-03], - [-8.58400e-02, 4.15100e-02, -1.28900e-02, -2.33100e-03]]) -# Reaction index: Chemkin #913; RMG #58456 -# PDep reaction: PDepNetwork #293 -# Flux pairs: C7H8O(4797), C7H8O(1844); - -# Reaction 913 -chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(1844) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.15600e+00, 1.62400e+00, -4.92700e-01, 1.17400e-03], - [ 1.18600e+01, 1.23700e+00, 9.68600e-02, -3.44800e-02], - [-1.14700e+00, 1.78900e-01, 1.06300e-01, 5.17600e-03], - [-6.10500e-01, -4.28800e-02, 3.88900e-02, 1.41400e-02], - [-1.80500e-01, 2.82900e-03, -1.25100e-04, 8.97100e-04], - [-1.88800e-02, 4.33200e-02, -4.03400e-03, -4.63700e-03]]) -# Reaction index: Chemkin #914; RMG #34057 -# PDep reaction: PDepNetwork #377 -# Flux pairs: C5H5O3(1765), C5H4O4(5985); O2(16), OH_rad(18); - -# Reaction 914 -chebyshev_reaction('O2(16) + C5H5O3(1765) (+ M) <=> OH_rad(18) + C5H4O4(5985) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.31900e+00, -1.52900e+00, -1.21200e-01, 6.98800e-03], - [ 1.26400e+00, 7.07500e-01, -1.40400e-01, -1.24200e-02], - [-3.07000e-02, 3.17100e-01, -1.04600e-03, -3.10200e-02], - [-8.00600e-02, 9.05600e-02, 4.30900e-02, -1.76800e-02], - [ 1.51900e-02, 3.17700e-02, 2.53000e-02, -1.22200e-03], - [ 2.17300e-02, 2.36100e-02, 8.59400e-03, 2.57100e-03]]) -# Reaction index: Chemkin #915; RMG #36388 -# PDep reaction: PDepNetwork #383 -# Flux pairs: C5H5O5(5963), OH_rad(18); C5H5O5(5963), C5H4O4(5985); - -# Reaction 915 -chebyshev_reaction('C5H5O5(5963) (+ M) <=> OH_rad(18) + C5H4O4(5985) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.95400e+00, 2.56200e-01, -6.62400e-02, 2.01700e-03], - [ 6.18800e+00, 4.60000e-01, -1.11600e-01, -2.03300e-04], - [-1.18200e-01, 3.33400e-01, -6.40900e-02, -8.32800e-03], - [-1.32600e-01, 1.96300e-01, -1.89500e-02, -1.26100e-02], - [-8.60100e-02, 9.52000e-02, 6.08700e-03, -1.06100e-02], - [-4.77600e-02, 3.94700e-02, 1.23000e-02, -5.68900e-03]]) -# Reaction index: Chemkin #916; RMG #28875 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(5080); C5H5O(1326), C6H8O(5080); - -# Reaction 916 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.11500e+01, 4.82300e-01, -3.60600e-01, -3.68100e-02], - [-1.66900e-01, 7.85700e-01, 1.55400e-02, -4.26500e-02], - [-1.60300e-01, 1.82300e-01, 3.65200e-02, -2.14200e-02], - [-1.80700e-01, 2.49500e-02, 3.19800e-02, 5.24300e-03], - [-1.55300e-01, 1.17300e-02, 2.06100e-02, 1.12700e-02], - [-9.17700e-02, 1.33700e-02, 8.85900e-03, 6.05000e-03]]) -# Reaction index: Chemkin #917; RMG #30357 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(5080); - -# Reaction 917 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.52200e+00, 1.76000e+00, -1.87500e-01, 9.05500e-03], - [ 1.35100e+00, 1.07300e+00, -2.30700e-01, -9.45500e-02], - [-9.91100e-02, 4.79100e-01, 8.61000e-02, 4.30600e-03], - [-3.31700e-01, 2.65300e-02, 7.03500e-03, 8.99600e-03], - [-2.03500e-01, 1.19600e-02, 1.29700e-02, -1.34500e-02], - [-8.72500e-02, 1.62900e-02, 3.08600e-02, 5.61700e-03]]) -# Reaction index: Chemkin #918; RMG #38030 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(5080); - -# Reaction 918 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.99000e+00, 1.75400e+00, -9.94300e-02, -2.54800e-02], - [ 3.95400e+00, 4.59800e-01, -2.66300e-01, -2.64200e-03], - [ 2.40900e-01, 5.72600e-01, -4.80400e-02, -5.30000e-02], - [-2.12600e-01, 2.25400e-01, 8.10500e-02, 4.54200e-03], - [-3.23900e-01, 4.90800e-03, 1.86100e-02, 1.94600e-02], - [-1.81200e-01, -1.16600e-02, -1.27100e-02, -6.53100e-03]]) -# Reaction index: Chemkin #919; RMG #38428 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(5080); - -# Reaction 919 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.20300e+00, 1.75900e+00, -9.73600e-02, -2.34100e-02], - [ 3.70800e+00, 4.67200e-01, -2.74100e-01, -6.11100e-03], - [ 2.62800e-01, 5.79600e-01, -4.11400e-02, -5.28200e-02], - [-2.38100e-01, 2.17800e-01, 8.15900e-02, 6.63600e-03], - [-3.29300e-01, 1.28100e-03, 1.56000e-02, 1.86800e-02], - [-1.73500e-01, -9.70500e-03, -1.24600e-02, -7.83500e-03]]) -# Reaction index: Chemkin #920; RMG #40289 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(3458); - -# Reaction 920 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.69200e+00, 8.27000e-01, -1.80300e-01, -1.11200e-03], - [ 3.35500e+00, 1.05700e+00, -1.46200e-01, -3.32600e-02], - [-4.67400e-01, 3.96300e-01, -9.79700e-03, -1.89100e-02], - [-2.45900e-01, 1.30300e-01, 8.67000e-03, -1.17400e-03], - [-1.37000e-01, 6.41900e-02, 4.95800e-03, -2.98400e-04], - [-7.58900e-02, 3.81400e-02, 7.36600e-03, -1.32300e-03]]) -# Reaction index: Chemkin #921; RMG #39906 -# PDep reaction: PDepNetwork #413 -# Flux pairs: C5H4O4(5985), OH_rad(18); C5H4O4(5985), C5H3O3(7177); - -# Reaction 921 -chebyshev_reaction('C5H4O4(5985) (+ M) <=> OH_rad(18) + C5H3O3(7177) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.19600e+00, 1.84200e+00, -6.93400e-02, -1.43000e-02], - [ 1.83900e+00, 1.86900e-01, 7.99500e-02, 1.42900e-02], - [-2.83900e-01, -1.84900e-02, -5.84700e-03, 8.67000e-04], - [-5.08700e-02, -8.73800e-03, -4.08900e-03, -7.36300e-04], - [-5.22800e-02, -1.64700e-03, -7.15000e-04, -1.19500e-04], - [-3.58300e-02, -1.50900e-03, -4.44700e-04, -6.51700e-05]]) -# Reaction index: Chemkin #922; RMG #31303 -# PDep reaction: PDepNetwork #279 -# Flux pairs: C7H8O(1423), C7H8O(3872); - -# Reaction 922 -chebyshev_reaction('C7H8O(1423) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.08700e+01, 1.08200e+00, -2.94800e-01, 5.66400e-02], - [ 2.45500e+01, 1.03100e+00, -9.36900e-02, -2.37100e-02], - [ 2.59700e-02, 3.80100e-01, 5.08500e-02, -2.22300e-02], - [-2.80400e-01, 1.01700e-01, 5.74500e-02, -9.98200e-03], - [-3.11200e-01, 2.67400e-02, 2.58500e-02, -2.32600e-03], - [-1.95800e-01, 1.52600e-02, 1.31600e-03, 1.28500e-03]]) -# Reaction index: Chemkin #923; RMG #38954 -# PDep reaction: PDepNetwork #398 -# Flux pairs: C7H8O(1844), C7H8O(3872); - -# Reaction 923 -chebyshev_reaction('C7H8O(1844) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34700e+01, 1.79300e+00, -1.31200e-01, 8.22600e-03], - [ 1.80800e+01, 5.16000e-01, 4.60400e-02, 1.65600e-02], - [-8.10100e-01, 1.13300e-01, -2.54800e-02, 7.57100e-03], - [-2.50700e-01, 6.40100e-02, -1.16700e-02, -1.68100e-03], - [-1.24500e-01, 4.09100e-02, 1.54600e-03, -4.04000e-03], - [-8.51600e-02, 2.08500e-02, 4.99800e-03, -2.86800e-03]]) -# Reaction index: Chemkin #924; RMG #26003 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(4569); C5H5O(1326), C6H8O(4569); - -# Reaction 924 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.21700e+01, -9.04900e-01, -2.61200e-01, 1.90500e-02], - [-1.99100e-01, 1.14800e+00, -9.61600e-02, -5.90400e-02], - [-3.93900e-01, 4.40500e-01, 1.68300e-02, -1.69100e-02], - [-2.93700e-01, 1.25100e-01, 1.82800e-02, 4.97500e-03], - [-1.45500e-01, 2.06700e-02, 1.09400e-02, 3.68500e-03], - [-5.08300e-02, -4.75800e-03, 8.71800e-03, 1.42800e-04]]) -# Reaction index: Chemkin #925; RMG #30360 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(4569); - -# Reaction 925 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.70800e+00, 8.72000e-01, -3.96800e-02, 2.31500e-02], - [ 1.98500e+00, 8.78100e-01, -2.91700e-01, -5.79800e-02], - [-3.35100e-01, 7.18700e-01, 5.58100e-02, -9.73300e-03], - [-4.93100e-01, 1.26800e-01, 2.64500e-02, -2.29400e-03], - [-2.20600e-01, 1.72500e-02, 1.44200e-02, -3.36900e-03], - [-6.84900e-02, 8.71700e-03, 1.10800e-02, 9.10400e-03]]) -# Reaction index: Chemkin #926; RMG #38097 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(4569); - -# Reaction 926 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.80600e+00, 1.05800e+00, 4.32000e-02, -1.63400e-02], - [ 4.86600e+00, 7.03300e-02, -2.90300e-01, 3.07700e-02], - [ 2.21600e-01, 7.23900e-01, -6.45600e-02, -6.23300e-02], - [-3.48000e-01, 2.73800e-01, 9.74800e-02, 3.51400e-03], - [-3.33200e-01, -2.52100e-02, 1.42900e-02, 1.72600e-02], - [-1.40400e-01, -2.33000e-02, -1.71500e-02, -9.32500e-03]]) -# Reaction index: Chemkin #927; RMG #38501 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(4569); - -# Reaction 927 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.03000e+00, 1.05400e+00, 4.52000e-02, -1.41500e-02], - [ 4.61700e+00, 8.49000e-02, -2.98300e-01, 2.73000e-02], - [ 2.34700e-01, 7.32900e-01, -5.72400e-02, -6.20600e-02], - [-3.74300e-01, 2.65900e-01, 9.67300e-02, 5.53100e-03], - [-3.37100e-01, -2.69100e-02, 1.15100e-02, 1.59200e-02], - [-1.33000e-01, -2.04200e-02, -1.60200e-02, -9.92500e-03]]) -# Reaction index: Chemkin #928; RMG #38729 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), C6H8O(4569); - -# Reaction 928 -chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.93000e+00, 3.47500e-01, -6.85700e-02, -3.59200e-04], - [ 1.36200e+01, 6.06000e-01, -1.05500e-01, -3.39700e-03], - [-4.13200e-01, 3.88900e-01, -4.63300e-02, -1.03300e-02], - [-2.91800e-01, 1.80200e-01, 2.62500e-03, -9.56300e-03], - [-1.28800e-01, 5.12600e-02, 1.77200e-02, -4.00700e-03], - [-4.34600e-02, 4.21100e-03, 1.19200e-02, 1.02700e-03]]) -# Reaction index: Chemkin #929; RMG #40282 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(4569); - -# Reaction 929 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.36500e+00, -1.40900e-01, -2.18600e-01, 9.14700e-03], - [ 6.23200e+00, 1.28800e+00, -2.09600e-01, -9.31100e-02], - [-9.26800e-02, 5.46400e-01, 6.96200e-02, 1.51900e-02], - [-4.15700e-01, 9.23700e-02, -6.72200e-03, 2.44000e-03], - [-2.68600e-01, 5.75000e-02, 1.71000e-02, -9.98600e-03], - [-1.27300e-01, 3.20900e-02, 2.66100e-02, 7.35600e-03]]) -# Reaction index: Chemkin #930; RMG #40616 -# PDep reaction: PDepNetwork #417 -# Flux pairs: O2(16), C5H3O5(7308); C5H3O3(7177), C5H3O5(7308); - -# Reaction 930 -chebyshev_reaction('O2(16) + C5H3O3(7177) (+ M) <=> C5H3O5(7308) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.08800e+01, 1.33800e+00, -1.42300e-01, -5.92100e-03], - [-1.47800e+00, 7.03500e-01, 1.12700e-01, -1.28100e-02], - [-2.59300e-01, -1.87600e-02, 3.02800e-02, 1.29900e-02], - [ 6.98700e-03, -2.94500e-02, -8.75700e-03, 9.77900e-04], - [-1.47600e-02, 2.76200e-03, 7.15700e-04, -5.54900e-04], - [-3.04400e-02, -1.39000e-03, 1.63500e-03, 1.16700e-03]]) -# Reaction index: Chemkin #931; RMG #41442 -# PDep reaction: PDepNetwork #425 -# Flux pairs: C5H3O3(7265), C5H3O3(7177); - -# Reaction 931 -chebyshev_reaction('C5H3O3(7265) (+ M) <=> C5H3O3(7177) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.87700e+00, 2.35400e+00, -9.99700e-02, 1.11300e-02], - [ 1.11900e+01, 5.65700e-01, -1.23900e-01, 2.54200e-03], - [-1.87500e-01, 3.06900e-01, -3.09900e-02, -1.57900e-02], - [-2.21800e-01, 1.06200e-01, 2.05300e-02, -1.34500e-02], - [-1.23400e-01, 7.30400e-03, 2.58400e-02, -3.38500e-03], - [-3.34800e-02, -1.72900e-02, 1.27900e-02, 2.98100e-03]]) -# Reaction index: Chemkin #932; RMG #40557 -# PDep reaction: PDepNetwork #415 -# Flux pairs: C5H3O3(7177), CO(108); C5H3O3(7177), C4H3O2(7266); - -# Reaction 932 -chebyshev_reaction('C5H3O3(7177) (+ M) <=> CO(108) + C4H3O2(7266) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.30400e+00, 3.31600e-01, -1.07800e-01, -4.25100e-03], - [ 7.88000e+00, 5.83200e-01, -1.11500e-01, 1.16800e-03], - [-2.96700e-01, 2.94500e-01, -4.31200e-02, -1.78200e-02], - [-1.08300e-01, 9.86600e-02, 8.65000e-03, -1.05800e-02], - [-2.63100e-02, 5.65400e-03, 1.56100e-02, -1.69600e-03], - [ 1.05200e-03, -1.39900e-02, 6.76700e-03, 2.12900e-03]]) -# Reaction index: Chemkin #933; RMG #41441 -# PDep reaction: PDepNetwork #425 -# Flux pairs: C5H3O3(7265), CO(108); C5H3O3(7265), C4H3O2(7266); - -# Reaction 933 -chebyshev_reaction('C5H3O3(7265) (+ M) <=> CO(108) + C4H3O2(7266) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.71200e+00, 1.64200e+00, -1.09300e-01, -2.02400e-02], - [ 1.21900e+00, 4.17600e-01, 1.08400e-01, 1.14100e-02], - [-2.14300e-01, -4.70000e-02, 4.30800e-03, 7.77900e-03], - [-9.62800e-02, -1.15900e-02, -3.08400e-03, 4.08300e-04], - [-5.66900e-02, -2.46400e-03, -5.55300e-04, 2.69800e-04], - [-1.71300e-02, -2.58600e-03, -1.48000e-03, -3.90600e-04]]) -# Reaction index: Chemkin #934; RMG #41627 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(4207); - -# Reaction 934 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(4207) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.73000e+00, 4.73100e-01, -4.84000e-01, -2.31300e-02], - [ 1.41900e+01, 7.19700e-01, 1.78900e-01, -3.14100e-02], - [-2.02900e-01, 3.87200e-01, 8.50800e-02, -1.09600e-02], - [-1.99900e-01, 2.03200e-01, 4.88800e-02, -5.08200e-03], - [-1.15300e-01, 2.43400e-02, 2.43400e-02, 5.18400e-03], - [-4.99500e-02, -3.82800e-02, 6.28100e-03, 6.17400e-03]]) -# Reaction index: Chemkin #935; RMG #9892 -# PDep reaction: PDepNetwork #90 -# Flux pairs: C6H7O(1325), C6H7O(1777); - -# Reaction 935 -chebyshev_reaction('C6H7O(1325) (+ M) <=> C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.90300e-01, 3.01000e-01, -2.27000e-02, -2.64400e-02], - [ 8.27500e+00, 8.52900e-01, -2.23200e-01, 2.97600e-02], - [-3.37200e-01, 4.22400e-01, -3.47200e-02, -2.25300e-02], - [-2.48100e-01, 2.54800e-01, -7.27400e-03, -1.58900e-02], - [-1.35500e-01, 1.11300e-01, 1.10600e-02, -6.22400e-03], - [-6.70400e-02, 4.14700e-02, 1.06600e-02, -9.38500e-04]]) -# Reaction index: Chemkin #936; RMG #10059 -# PDep reaction: PDepNetwork #92 -# Flux pairs: C6H7O(1785), C6H7O(1777); - -# Reaction 936 -chebyshev_reaction('C6H7O(1785) (+ M) <=> C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.18400e-01, 2.75500e-01, -1.66400e-02, -2.69800e-02], - [ 9.31000e+00, 8.42100e-01, -2.30100e-01, 3.34000e-02], - [-2.15900e-01, 4.12900e-01, -3.84100e-02, -2.00300e-02], - [-1.97300e-01, 2.57300e-01, -1.13200e-02, -1.55300e-02], - [-1.66100e-01, 1.14200e-01, 9.37500e-03, -6.41700e-03], - [-1.11900e-01, 4.32500e-02, 1.07400e-02, -1.45800e-03]]) -# Reaction index: Chemkin #937; RMG #41973 -# PDep reaction: PDepNetwork #427 -# Flux pairs: C6H7O(1777), C6H7O(1786); - -# Reaction 937 -chebyshev_reaction('C6H7O(1777) (+ M) <=> C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.58600e+00, 2.26800e-01, -7.23000e-02, 5.96200e-03], - [ 6.97200e+00, 4.05700e-01, -1.23700e-01, 6.83400e-03], - [-4.57900e-02, 2.91200e-01, -7.57600e-02, -3.35400e-03], - [-7.51000e-02, 1.69000e-01, -2.98500e-02, -9.88300e-03], - [-4.57700e-02, 8.18400e-02, -3.76500e-03, -9.44900e-03], - [-2.27900e-02, 3.68200e-02, 3.60300e-03, -5.21000e-03]]) -# Reaction index: Chemkin #938; RMG #17116 -# PDep reaction: PDepNetwork #189 -# Flux pairs: C6H7O(1912), C6H7O(1777); - -# Reaction 938 -chebyshev_reaction('C6H7O(1912) (+ M) <=> C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.06900e+00, 4.42000e-01, -1.25600e-01, 6.60300e-03], - [ 2.41300e+00, 7.49600e-01, -1.90200e-01, 1.53700e-03], - [ 1.66800e-01, 4.53200e-01, -7.97900e-02, -1.78800e-02], - [-2.46700e-01, 1.97500e-01, -3.28200e-03, -1.99600e-02], - [-1.48100e-01, 6.60900e-02, 1.58400e-02, -9.22700e-03], - [-3.16800e-02, 2.65800e-02, 7.59800e-03, -2.03200e-04]]) -# Reaction index: Chemkin #939; RMG #18221 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 939 -reaction('C6H7O(1777) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #940; RMG #18227 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 940 -reaction('C6H7O(1777) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #941; RMG #18233 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 941 -reaction('C6H7O(1777) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #942; RMG #18239 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 942 -reaction('C6H7O(1777) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #943; RMG #18245 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 943 -reaction('C6H7O(1777) + C8H11O(10) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #944; RMG #18251 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 944 -reaction('C6H7O(1777) + C8H11O(12) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #945; RMG #18257 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 945 -reaction('C6H7O(1777) + C8H11O(14) <=> C6H6O(1445) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #946; RMG #30738 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1777), C6H6O(1445); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 946 -reaction('O2(16) + C6H7O(1777) <=> hydroperoxyl(17) + C6H6O(1445)', [3.778032e+10, 0.509, 0.0]) -# Reaction index: Chemkin #947; RMG #35968 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1777), C6H6O(1445); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 947 -reaction('hydroperoxyl(17) + C6H7O(1777) <=> H2O2(28) + C6H6O(1445)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #948; RMG #41640 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1777); - -# Reaction 948 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C2H4(103) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.65500e-01, -4.87900e-01, -3.33200e-01, 2.21100e-02], - [ 8.60700e+00, 1.36300e+00, -4.16600e-02, -6.20100e-02], - [-3.18700e-01, 4.88100e-01, 7.74200e-02, -1.86700e-02], - [-2.13500e-01, 1.97700e-01, 4.39400e-02, -2.32600e-03], - [-1.23300e-01, 3.94100e-02, 2.72400e-02, -7.61200e-04], - [-6.28400e-02, -2.42900e-02, 1.26700e-02, 1.12700e-03]]) -# Reaction index: Chemkin #949; RMG #41949 -# PDep reaction: PDepNetwork #427 -# Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(1445); - -# Reaction 949 -chebyshev_reaction('C6H7O(1777) (+ M) <=> H_rad(19) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.87600e+00, 1.31100e-01, -1.17400e-02, -1.11000e-02], - [ 1.31900e+01, 4.36600e-01, -1.40700e-01, 3.14700e-02], - [-7.63600e-02, 2.51000e-01, -4.93000e-02, -3.69400e-03], - [-1.06100e-01, 1.37900e-01, -1.32300e-02, -8.83200e-03], - [-6.91200e-02, 6.59700e-02, 1.62800e-03, -6.85900e-03], - [-3.96700e-02, 3.01000e-02, 4.41800e-03, -4.01700e-03]]) -# Reaction index: Chemkin #950; RMG #42649 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C - -# Reaction 950 -reaction('hydroperoxyl(17) + C8H13O2(2841) <=> H2O2(28) + C8H12O2(3210)', [1.210000e+13, 0.0, 0.866]) -# Reaction index: Chemkin #951; RMG #40617 -# PDep reaction: PDepNetwork #417 -# Flux pairs: C5H3O3(7177), C4H3O4(7310); O2(16), CO(108); - -# Reaction 951 -chebyshev_reaction('O2(16) + C5H3O3(7177) (+ M) <=> CO(108) + C4H3O4(7310) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41300e+01, -1.11500e-03, -7.77300e-04, -4.38200e-04], - [ 1.96900e+01, -1.50800e-04, -1.04900e-04, -5.89400e-05], - [ 1.64800e-01, -8.44100e-04, -5.88200e-04, -3.31300e-04], - [ 5.70300e-02, -2.11700e-04, -1.47500e-04, -8.30300e-05], - [ 6.28900e-03, -2.73400e-05, -1.89500e-05, -1.05600e-05], - [-5.39100e-04, 7.08200e-05, 4.93800e-05, 2.78400e-05]]) -# Reaction index: Chemkin #952; RMG #41363 -# PDep reaction: PDepNetwork #424 -# Flux pairs: C5H3O5(7308), CO(108); C5H3O5(7308), C4H3O4(7310); - -# Reaction 952 -chebyshev_reaction('C5H3O5(7308) (+ M) <=> CO(108) + C4H3O4(7310) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.29800e+01, 1.99900e+00, -7.88400e-04, -4.44400e-04], - [ 2.54000e+01, -1.70900e-04, -1.18900e-04, -6.68100e-05], - [ 2.20200e-01, -8.56900e-04, -5.97200e-04, -3.36300e-04], - [ 5.58400e-02, -2.16000e-04, -1.50500e-04, -8.47100e-05], - [-7.13500e-02, -2.58000e-05, -1.78700e-05, -9.94800e-06], - [-6.67700e-02, 7.46400e-05, 5.20400e-05, 2.93400e-05]]) -# Reaction index: Chemkin #953; RMG #42156 -# PDep reaction: PDepNetwork #429 -# Flux pairs: O2(16), C4H3O4(7310); C4H3O2(7266), C4H3O4(7310); - -# Reaction 953 -chebyshev_reaction('O2(16) + C4H3O2(7266) (+ M) <=> C4H3O4(7310) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.08900e+01, 1.39300e+00, -1.61300e-01, -8.17500e-03], - [-1.37900e+00, 6.29300e-01, 1.31200e-01, -1.15200e-02], - [-2.85700e-01, -6.15300e-04, 3.21600e-02, 1.34500e-02], - [ 5.03800e-03, -3.28500e-02, -9.17000e-03, 1.43300e-03], - [ 8.56900e-03, -1.83900e-03, -3.06000e-03, -8.77700e-04], - [-1.76900e-02, 2.13000e-03, 1.21300e-03, 4.97700e-04]]) -# Reaction index: Chemkin #954; RMG #43287 -# PDep reaction: PDepNetwork #229 -# Flux pairs: C5H5O(1326), C5H5O(1347); R1_44(40), R1_44(40); - -# Reaction 954 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.71300e+00, -2.80100e-01, -1.27600e-01, -2.66800e-02], - [ 1.32300e+01, 1.64700e-01, 6.80600e-02, 7.18000e-03], - [ 3.72400e-01, 7.67200e-02, 2.18000e-02, -5.56500e-03], - [ 4.85700e-03, -3.07500e-02, -1.10800e-02, 5.30700e-04], - [-4.28600e-02, -5.19500e-03, 2.54600e-03, 3.54000e-03], - [-2.17500e-02, -1.21100e-03, 8.53500e-04, 6.89500e-04]]) -# Reaction index: Chemkin #955; RMG #43481 -# PDep reaction: PDepNetwork #228 -# Flux pairs: C5H5O(1326), C6H7O(1786); R1_44(40), H_rad(19); - -# Reaction 955 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.17200e+00, -1.34900e+00, -2.00700e-01, -1.13500e-02], - [ 5.43200e+00, 8.54600e-01, -2.07300e-02, -3.21000e-02], - [ 3.61200e-01, 2.86300e-01, 4.37600e-02, -7.28200e-03], - [-7.07800e-02, 3.05600e-02, 4.68800e-02, -5.67700e-04], - [-2.75200e-02, -1.94800e-02, 2.22800e-02, 8.90700e-04], - [ 2.28000e-02, -3.88600e-03, 1.40500e-04, 1.80000e-03]]) -# Reaction index: Chemkin #956; RMG #43482 -# PDep reaction: PDepNetwork #228 -# Flux pairs: C5H5O(1326), C6H7O(1325); R1_44(40), H_rad(19); - -# Reaction 956 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.48200e+00, -6.57800e-01, -2.30000e-01, -2.51400e-02], - [ 1.04400e+01, 4.04900e-01, 9.35900e-02, -2.46400e-02], - [ 2.98800e-01, 1.34000e-01, 3.16200e-02, -9.34100e-04], - [ 3.70200e-02, -6.73700e-03, 9.84500e-03, 1.44500e-03], - [ 1.46000e-02, -3.10700e-02, 2.68300e-03, 5.38700e-03], - [ 6.62100e-03, -7.79400e-04, -1.53400e-03, 2.88000e-03]]) -# Reaction index: Chemkin #957; RMG #27564 -# PDep reaction: PDepNetwork #279 -# Flux pairs: C7H8O(1423), C7H8O(4796); - -# Reaction 957 -chebyshev_reaction('C7H8O(1423) (+ M) <=> C7H8O(4796) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.29400e+00, -2.91800e-02, -2.22900e-01, -4.52900e-02], - [ 1.28400e+01, 6.60800e-01, -5.69400e-03, 3.56100e-02], - [-1.45700e-01, 2.69100e-01, -7.22800e-02, 6.44300e-03], - [-1.93800e-01, 1.73900e-01, -1.39500e-02, -8.04400e-03], - [-1.26100e-01, 9.20100e-02, 1.92200e-02, -4.39600e-03], - [-7.62400e-02, 3.34600e-02, 1.63400e-02, -1.34800e-03]]) -# Reaction index: Chemkin #958; RMG #27653 -# PDep reaction: PDepNetwork #291 -# Flux pairs: C7H8O(4707), C7H8O(4796); - -# Reaction 958 -chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(4796) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.44800e+00, 1.12200e+00, 4.41000e-02, -6.49600e-02], - [ 1.11900e+01, 1.12500e-01, 4.15600e-02, 1.06400e-01], - [-2.08900e-01, 2.64700e-01, -1.06200e-01, 1.45300e-02], - [-2.98900e-01, 2.23100e-01, -5.73400e-03, -2.53200e-02], - [-2.04800e-01, 8.82600e-02, 3.85600e-02, -1.01900e-02], - [-9.83100e-02, 1.53500e-02, 2.25600e-02, 8.67400e-04]]) -# Reaction index: Chemkin #959; RMG #27970 -# PDep reaction: PDepNetwork #292 -# Flux pairs: C7H8O(4800), C7H8O(4796); - -# Reaction 959 -chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(4796) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.26200e+00, 1.48200e+00, 4.15400e-02, -3.29000e-02], - [ 1.83100e+00, 5.42600e-01, -1.31500e-01, 7.97900e-02], - [-3.49000e-01, 5.70800e-01, -6.46300e-02, -1.63800e-02], - [-3.73200e-01, 2.00100e-01, 4.50700e-02, -4.19700e-02], - [-1.30500e-01, 5.26500e-02, 5.66300e-02, 7.49400e-05], - [-6.29100e-02, 6.30200e-03, 1.20400e-02, 5.97400e-03]]) -# Reaction index: Chemkin #960; RMG #28379 -# PDep reaction: PDepNetwork #293 -# Flux pairs: C7H8O(4797), C7H8O(4796); - -# Reaction 960 -chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(4796) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.80900e+00, 1.51400e+00, 7.09900e-02, -2.17700e-02], - [ 3.26700e+00, 1.21200e-01, -1.11100e-01, 6.00600e-02], - [ 4.25200e-02, 5.88300e-01, -9.05900e-02, 9.22200e-03], - [-4.35100e-01, 2.31700e-01, 3.47400e-02, -3.69500e-02], - [-1.86100e-01, 3.04000e-02, 4.51600e-02, -8.26500e-03], - [-3.26900e-02, 1.42300e-02, 1.94600e-02, 7.97900e-03]]) -# Reaction index: Chemkin #961; RMG #58562 -# PDep reaction: PDepNetwork #468 -# Flux pairs: C7H8O(4796), C7H8O(1844); - -# Reaction 961 -chebyshev_reaction('C7H8O(4796) (+ M) <=> C7H8O(1844) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.70700e+01, -3.41100e-01, -5.43700e-01, 3.12300e-02], - [ 2.27800e+01, 1.53800e+00, 5.35900e-02, -3.92500e-02], - [-1.09500e+00, 2.61900e-01, 1.13000e-01, -5.75400e-03], - [-4.63300e-01, -4.22000e-02, 3.67400e-02, 9.56800e-03], - [-9.96300e-02, -5.29400e-03, -7.38200e-03, -9.70100e-04], - [-1.07000e-02, 4.31900e-02, -7.02400e-03, -3.42500e-03]]) -# Reaction index: Chemkin #962; RMG #7113 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 962 -reaction('O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1397)', [4.000000e+10, -0.0, 0.25]) -# Reaction index: Chemkin #963; RMG #7121 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 963 -reaction('O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1397)', [4.119040e+14, -1.084, 4.489]) -# Reaction index: Chemkin #964; RMG #7481 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1397); - -# Reaction 964 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.99000e+00, 1.09500e+00, -2.60100e-01, 3.72800e-03], - [ 1.09100e+01, 6.17400e-01, 7.17700e-02, -6.20300e-02], - [-1.63400e-01, 1.08700e-01, 7.88900e-02, 8.11100e-03], - [-1.40400e-01, 5.79100e-02, 2.89900e-02, 9.97600e-03], - [-1.03100e-01, 4.17200e-02, 1.46700e-02, 2.63400e-03], - [-4.57000e-02, 5.36600e-03, 7.70900e-03, 3.62200e-03]]) -# Reaction index: Chemkin #965; RMG #7513 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1397); - -# Reaction 965 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.93800e+00, 7.68100e-01, 1.08600e-01, -8.04500e-04], - [ 1.08800e+01, 2.38100e-01, -1.72200e-01, 3.85000e-02], - [-1.90800e-01, 2.58200e-01, -1.03900e-01, -7.51600e-04], - [-2.02400e-01, 1.69400e-01, -3.48200e-02, -9.13100e-03], - [-1.12900e-01, 9.96800e-02, -7.99000e-04, -2.08900e-02], - [-3.94800e-02, 3.88900e-02, 1.39000e-02, -1.73300e-02]]) -# Reaction index: Chemkin #966; RMG #7946 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1397); - -# Reaction 966 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.76200e+00, -3.07300e-01, -1.98300e-01, -2.33200e-03], - [ 1.34000e+01, 1.11100e+00, -4.19500e-02, 2.22000e-03], - [ 1.88000e-01, 4.17300e-01, -4.05600e-02, -5.16300e-03], - [-1.80500e-01, 2.33800e-01, 5.68800e-04, -2.00100e-02], - [-1.22300e-01, 1.06700e-01, 3.35900e-02, -1.83100e-02], - [-5.82100e-02, 1.12300e-02, 3.13900e-02, -4.43800e-03]]) -# Reaction index: Chemkin #967; RMG #8365 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1397); - -# Reaction 967 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.12500e+01, -8.03200e-01, 1.29800e-02, 6.61200e-03], - [ 1.72500e+01, 9.34900e-01, -3.09400e-01, 2.11800e-02], - [ 1.37100e-01, 5.99400e-01, -1.23100e-01, -3.25200e-02], - [-5.84400e-02, 2.37300e-01, 5.93400e-03, -2.56000e-02], - [-7.46400e-02, 7.64200e-02, 3.15600e-02, -1.66400e-02], - [-6.62300e-02, 2.79600e-02, 1.88900e-02, -6.36300e-03]]) -# Reaction index: Chemkin #968; RMG #8513 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1397); - -# Reaction 968 -chebyshev_reaction('C8H11O(10) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.08300e+00, 4.91000e-01, -6.32500e-02, -3.41100e-02], - [ 6.94000e+00, 5.36700e-01, -9.40300e-02, 5.60000e-02], - [ 2.25200e-01, 3.47300e-01, -6.65500e-02, -8.43600e-03], - [-8.39000e-02, 1.62700e-01, -7.72200e-03, -1.62200e-02], - [-6.77900e-02, 6.32300e-02, 1.42100e-02, -2.21300e-02], - [-5.00200e-02, 1.83200e-02, 2.31400e-02, -1.36100e-02]]) -# Reaction index: Chemkin #969; RMG #8653 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1397); - -# Reaction 969 -chebyshev_reaction('C8H11O(12) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.87400e+00, -1.18800e-01, -2.16100e-01, -4.27900e-02], - [ 7.48300e+00, 1.19100e+00, -8.87000e-03, 2.26500e-02], - [ 5.14300e-01, 2.31500e-01, -2.03100e-02, 1.69500e-02], - [-2.24300e-02, 1.58100e-01, -1.86400e-02, -8.34300e-03], - [-1.65600e-01, 1.06200e-01, 2.43700e-02, -2.29800e-02], - [-1.13300e-01, 2.95500e-02, 3.27900e-02, -1.05300e-02]]) -# Reaction index: Chemkin #970; RMG #8791 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1397); - -# Reaction 970 -chebyshev_reaction('C8H11O(14) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.13400e+00, -6.92100e-01, 2.66700e-02, 1.60800e-02], - [ 6.92000e+00, 1.07100e+00, -2.47000e-01, 1.72300e-02], - [ 7.11000e-02, 6.46100e-01, -6.86000e-02, -2.98500e-02], - [-2.18600e-01, 2.88500e-01, 8.83500e-03, -1.61200e-02], - [-1.81600e-01, 1.13500e-01, 1.99800e-02, -9.37800e-03], - [-9.72200e-02, 2.15200e-02, 1.89000e-02, -6.16000e-03]]) -# Reaction index: Chemkin #971; RMG #8961 -# PDep reaction: PDepNetwork #42 -# Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); - -# Reaction 971 -chebyshev_reaction('O2(16) + 2BF_radical_1(4) (+ M) <=> hydroperoxyl(17) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.15500e+00, -1.54700e+00, -1.07300e-01, -1.74100e-03], - [ 2.38100e+00, 7.23600e-01, -1.46800e-01, -1.45500e-02], - [ 1.10500e-01, 3.53700e-01, -2.44900e-02, -2.62400e-02], - [-1.59500e-01, 8.25600e-02, 3.93300e-02, -1.85400e-02], - [-1.43600e-02, -3.67500e-03, 3.35100e-02, -3.30300e-03], - [ 4.73500e-02, 5.20300e-03, 1.02700e-02, 3.28600e-03]]) -# Reaction index: Chemkin #972; RMG #8971 -# PDep reaction: PDepNetwork #43 -# Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); - -# Reaction 972 -chebyshev_reaction('O2(16) + 2BF_radical_2(6) (+ M) <=> hydroperoxyl(17) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.98800e+00, -1.39400e+00, -8.81500e-02, -4.75400e-03], - [ 2.11500e+00, 9.34400e-01, -9.67700e-02, -1.84800e-02], - [-4.39400e-02, 3.94100e-01, 2.98900e-02, -2.09900e-02], - [-2.01800e-01, 3.26500e-02, 6.81500e-02, -3.84700e-03], - [-1.67700e-02, -5.09200e-02, 3.33400e-02, 1.03200e-02], - [ 4.60200e-02, -1.47500e-02, 1.02500e-03, 8.82100e-03]]) -# Reaction index: Chemkin #973; RMG #49686 -# PDep reaction: PDepNetwork #512 -# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1397), 2BF_peroxyl_1(5); - -# Reaction 973 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1397) (+ M) <=> 2BF_peroxyl_1(5) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.41400e+00, 2.89500e-01, -7.36800e-02, -2.23400e-04], - [ 2.93600e+00, 5.13600e-01, -1.22900e-01, -4.22600e-03], - [-1.85700e-02, 3.56000e-01, -6.70100e-02, -1.13800e-02], - [-1.06000e-01, 1.88900e-01, -1.44700e-02, -1.45000e-02], - [-6.49300e-02, 7.43100e-02, 1.24000e-02, -1.12100e-02], - [-3.06500e-02, 2.18500e-02, 1.56700e-02, -5.22800e-03]]) -# Reaction index: Chemkin #974; RMG #49676 -# PDep reaction: PDepNetwork #511 -# Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1397), 2BF_peroxyl_2(7); - -# Reaction 974 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1397) (+ M) <=> 2BF_peroxyl_2(7) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.47500e+00, 4.01400e-01, -6.04900e-02, -4.74300e-03], - [ 2.78600e+00, 7.01600e-01, -9.34800e-02, -1.14400e-02], - [-2.39900e-01, 4.61600e-01, -3.33600e-02, -1.37100e-02], - [-2.10900e-01, 2.15400e-01, 1.61300e-02, -1.10000e-02], - [-1.05100e-01, 5.75700e-02, 3.19800e-02, -3.99300e-03], - [-4.11700e-02, -3.59800e-03, 2.31800e-02, 1.94000e-03]]) -# Reaction index: Chemkin #975; RMG #13932 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1397); - -# Reaction 975 -chebyshev_reaction('C8H11O(1442) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.77900e+00, 5.00900e-01, 4.06100e-02, 2.33200e-02], - [ 1.15900e+01, 3.78000e-01, -1.53800e-01, 6.75600e-03], - [-5.68200e-02, 2.79800e-01, -9.98200e-02, -7.31600e-03], - [-1.87000e-01, 1.86300e-01, -3.49000e-02, -1.28300e-02], - [-1.53300e-01, 1.06200e-01, 3.57400e-03, -1.80300e-02], - [-7.31600e-02, 4.04200e-02, 1.69000e-02, -1.39500e-02]]) -# Reaction index: Chemkin #976; RMG #14157 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1397); - -# Reaction 976 -chebyshev_reaction('C8H11O(1433) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.79500e+00, 1.05200e-01, -1.77400e-01, -4.23100e-02], - [ 1.05100e+01, 5.43100e-01, -8.76100e-02, 1.69700e-02], - [-1.42800e-01, 3.87800e-01, -5.24700e-02, -1.09500e-03], - [-1.33900e-01, 2.44900e-01, -4.32900e-03, -9.01300e-03], - [-9.07300e-02, 1.01000e-01, 9.93800e-03, -1.43600e-02], - [-5.08600e-02, 1.89600e-02, 1.40400e-02, -1.15000e-02]]) -# Reaction index: Chemkin #977; RMG #15468 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C8H10O(1397); C3H6(177), H_rad(19); - -# Reaction 977 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.64300e+00, -6.00200e-01, -2.18500e-01, -1.96200e-02], - [ 9.86900e+00, 5.92500e-01, 1.57600e-01, -2.67400e-02], - [ 2.13800e-01, -5.84200e-03, 5.10700e-02, 3.37200e-02], - [ 6.02300e-02, -4.23300e-03, 1.15800e-04, 7.99200e-03], - [ 2.65300e-02, 1.57900e-02, 3.79800e-03, -8.98700e-04], - [ 1.39400e-03, -2.26400e-03, 1.23900e-03, 1.17500e-03]]) -# Reaction index: Chemkin #978; RMG #49677 -# PDep reaction: PDepNetwork #511 -# Flux pairs: C8H10O(1397), C8H10O(1422); hydroperoxyl(17), hydroperoxyl(17); - -# Reaction 978 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1397) (+ M) <=> hydroperoxyl(17) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.24300e-01, -1.40300e+00, -8.16400e-02, -5.51400e-03], - [ 6.98600e+00, 9.36600e-01, -9.34500e-02, -1.73600e-02], - [ 1.29600e-01, 4.15400e-01, 2.46800e-02, -1.90000e-02], - [-1.80700e-01, 4.35500e-02, 6.71100e-02, -4.10500e-03], - [-4.51200e-03, -5.67900e-02, 3.65300e-02, 9.65800e-03], - [ 5.65500e-02, -2.35300e-02, 2.46000e-03, 9.27200e-03]]) -# Reaction index: Chemkin #979; RMG #36184 -# PDep reaction: PDepNetwork #381 -# Flux pairs: C8H10O(1374), C8H10O(1397); hydroperoxyl(17), hydroperoxyl(17); - -# Reaction 979 -chebyshev_reaction('hydroperoxyl(17) + C8H10O(1374) (+ M) <=> hydroperoxyl(17) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.45800e+00, -1.55700e+00, -9.95600e-02, -3.29700e-03], - [ 6.22600e+00, 7.23200e-01, -1.41900e-01, -1.45600e-02], - [ 3.74000e-01, 3.79000e-01, -3.11600e-02, -2.41100e-02], - [-1.24500e-01, 1.02900e-01, 3.56800e-02, -1.85900e-02], - [-9.25200e-04, -2.67600e-03, 3.68700e-02, -4.67900e-03], - [ 5.77900e-02, -2.67000e-03, 1.42000e-02, 3.15000e-03]]) -# Reaction index: Chemkin #980; RMG #36863 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(1397); - -# Reaction 980 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.61300e+01, 1.78700e+00, -4.83600e-01, 3.13700e-02], - [ 2.46100e+01, 8.72000e-01, 6.51000e-02, -8.00900e-02], - [-5.76500e-01, 2.56300e-01, 6.60700e-02, -4.04600e-03], - [-3.53600e-01, 1.21400e-01, 1.77200e-02, 4.70100e-03], - [-2.55300e-01, 9.85200e-02, 4.50800e-03, -3.35900e-03], - [-1.65100e-01, 5.03500e-02, 8.55900e-03, -2.52100e-03]]) -# Reaction index: Chemkin #981; RMG #44907 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(8037); - -# Reaction 981 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8037) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.77000e+01, 1.63200e+00, -5.47900e-01, 8.54200e-03], - [ 2.48000e+01, 8.27100e-01, 7.78300e-02, -6.08700e-02], - [-6.65200e-01, 1.99700e-01, 5.03400e-02, -5.25200e-03], - [-4.93300e-01, 1.17800e-01, 2.11200e-02, 7.39300e-03], - [-3.04600e-01, 1.08600e-01, 8.64100e-03, -1.53400e-03], - [-1.54600e-01, 5.77100e-02, 8.11500e-03, -3.34900e-03]]) -# Reaction index: Chemkin #982; RMG #45169 -# PDep reaction: PDepNetwork #492 -# Flux pairs: C8H10O(8037), C8H10O(1397); - -# Reaction 982 -chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.01600e+00, 8.60000e-01, -1.68000e-01, 5.98900e-04], - [ 2.72900e+00, 1.00000e+00, -7.49900e-02, -4.40900e-02], - [-3.88800e-01, 3.00700e-01, 5.72100e-02, -1.59700e-02], - [-2.02100e-01, 8.88200e-02, 3.00600e-02, 9.10700e-03], - [-1.39000e-01, 6.18500e-02, 2.25800e-03, 7.03700e-03], - [-9.21100e-02, 4.07000e-02, -2.71000e-03, 2.29300e-03]]) -# Reaction index: Chemkin #983; RMG #45932 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 983 -reaction('2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1)', [4.210600e+14, -0.55, 0.0]) -# Reaction index: Chemkin #984; RMG #45933 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 984 -reaction('2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #985; RMG #45938 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 985 -reaction('2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #986; RMG #45943 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 986 -reaction('2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.163]) -# Reaction index: Chemkin #987; RMG #45944 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 987 -reaction('2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.107]) -# Reaction index: Chemkin #988; RMG #45949 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 988 -reaction('2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #989; RMG #45950 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 989 -reaction('2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #990; RMG #45955 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 990 -reaction('2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #991; RMG #45956 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 991 -reaction('2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #992; RMG #45961 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 992 -reaction('2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #993; RMG #45962 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 993 -reaction('2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #994; RMG #45967 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 994 -reaction('2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #995; RMG #45968 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 995 -reaction('2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1397) + 2BF(1)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #996; RMG #26002 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); - -# Reaction 996 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.32000e+01, 3.43800e-01, -6.43600e-02, 2.05200e-03], - [-9.53000e-01, 5.73200e-01, -9.18500e-02, -2.54300e-03], - [-4.64700e-01, 3.32800e-01, -2.56400e-02, -9.49300e-03], - [-2.20400e-01, 1.27000e-01, 1.36700e-02, -7.09200e-03], - [-9.04700e-02, 2.40400e-02, 1.73200e-02, -7.32000e-04], - [-3.68500e-02, -1.86500e-03, 7.12100e-03, 2.29800e-03]], - options='duplicate') -# Reaction index: Chemkin #997; RMG #38314 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(3457); - -# Reaction 997 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.60400e+00, 7.42300e-01, -1.20700e-01, 1.18800e-02], - [ 3.47400e+00, 1.07400e+00, -1.22900e-01, -1.46100e-02], - [-6.52200e-01, 4.74200e-01, 3.00400e-02, -1.70400e-02], - [-5.43000e-01, 1.03800e-01, 5.01500e-02, -2.02800e-03], - [-2.84100e-01, -4.97900e-03, 2.02800e-02, 6.12800e-03], - [-1.11300e-01, -7.37600e-03, -3.80500e-04, 2.76000e-03]]) -# Reaction index: Chemkin #998; RMG #38373 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(3457); - -# Reaction 998 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.04100e+00, 5.48800e-01, -9.20800e-02, 1.45500e-02], - [ 7.54200e+00, 8.15100e-01, -1.22000e-01, -7.03100e-03], - [-2.69400e-01, 4.14400e-01, 5.58900e-03, -1.13100e-02], - [-4.41400e-01, 1.14900e-01, 3.99000e-02, -5.05600e-03], - [-3.42100e-01, 1.38300e-03, 2.56300e-02, 3.30800e-03], - [-1.68900e-01, -1.19300e-02, 6.10700e-03, 3.76100e-03]]) -# Reaction index: Chemkin #999; RMG #38432 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(3457); - -# Reaction 999 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.84600e-01, 5.62900e-01, -8.65200e-02, 1.78400e-02], - [ 7.24700e+00, 8.07600e-01, -1.31600e-01, -1.20200e-02], - [-2.52600e-01, 4.20600e-01, 9.28400e-03, -9.95100e-03], - [-4.62600e-01, 1.14600e-01, 4.04700e-02, -4.81500e-03], - [-3.46900e-01, 5.16900e-04, 2.51900e-02, 3.19200e-03], - [-1.63300e-01, -1.19300e-02, 5.90300e-03, 3.73300e-03]]) -# Reaction index: Chemkin #1000; RMG #46221 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(3458); - -# Reaction 1000 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.86300e+00, 4.13400e-01, -9.71700e-02, 5.94900e-03], - [ 1.29700e+01, 6.64400e-01, -1.29700e-01, -4.95100e-03], - [-4.25500e-01, 3.72600e-01, -3.69500e-02, -1.68600e-02], - [-2.58700e-01, 1.46200e-01, 1.10200e-02, -1.18500e-02], - [-1.10700e-01, 3.67900e-02, 1.63900e-02, -2.50300e-03], - [-3.84800e-02, 5.91300e-03, 7.19800e-03, 1.86100e-03]]) -# Reaction index: Chemkin #1001; RMG #40362 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(3457); - -# Reaction 1001 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.89500e+00, -2.91900e-02, -3.34900e-01, -2.59900e-02], - [ 8.02400e+00, 1.14200e+00, -2.59600e-02, -1.95200e-02], - [-3.56000e-01, 3.44900e-01, -3.29100e-03, 2.25100e-03], - [-4.61300e-01, 7.82300e-02, 2.51500e-02, -4.15500e-03], - [-3.26000e-01, 2.31200e-02, 3.11300e-02, 1.91700e-03], - [-1.65500e-01, 1.36000e-02, 1.58500e-02, 4.20200e-03]]) -# Reaction index: Chemkin #1002; RMG #46342 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(4569); - -# Reaction 1002 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.68200e+00, -1.07700e+00, -1.12500e-01, 2.63000e-02], - [ 1.47100e+01, 1.33000e+00, -1.29400e-01, -7.90200e-03], - [-3.18900e-01, 5.43700e-01, -2.94000e-02, -4.62400e-02], - [-4.63400e-01, 8.07300e-02, -1.88900e-02, -3.75000e-02], - [-2.35900e-01, -6.21700e-03, 2.72300e-04, -4.28100e-03], - [-5.91700e-02, 3.74600e-02, 2.89200e-02, 1.70300e-02]]) -# Reaction index: Chemkin #1003; RMG #43485 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); - -# Reaction 1003 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.32200e+01, 3.46700e-01, -6.68100e-02, 7.58900e-04], - [-9.23200e-01, 5.78900e-01, -9.65400e-02, -4.97000e-03], - [-4.38400e-01, 3.37800e-01, -2.95900e-02, -1.15600e-02], - [-1.98800e-01, 1.30800e-01, 1.08300e-02, -8.69600e-03], - [-7.40400e-02, 2.65300e-02, 1.55700e-02, -1.83400e-03], - [-2.53400e-02, -4.12000e-04, 6.14600e-03, 1.66100e-03]], - options='duplicate') -# Reaction index: Chemkin #1004; RMG #46764 -# PDep reaction: PDepNetwork #491 -# Flux pairs: C8H10O(1397), C8H10O(1422); - -# Reaction 1004 -chebyshev_reaction('C8H10O(1397) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54600e+01, 1.38500e+00, -3.32600e-01, 4.68400e-02], - [ 2.29600e+01, 1.21900e+00, -1.34600e-02, -6.47000e-02], - [-1.04900e+00, 3.70900e-01, 9.29800e-02, -2.17500e-02], - [-5.00800e-01, 4.86800e-02, 4.43300e-02, 2.51000e-03], - [-2.18900e-01, 1.14700e-02, -2.81700e-03, 2.59600e-04], - [-1.02900e-01, 2.78700e-02, -9.90500e-03, -3.56000e-03]]) -# Reaction index: Chemkin #1005; RMG #47741 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(1422); - -# Reaction 1005 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.39000e+00, 2.77200e+00, -1.15600e-01, 1.56300e-02], - [-1.89700e-01, 9.78200e-01, -2.69900e-02, -2.58600e-02], - [-9.02300e-01, 2.89400e-01, 7.89800e-02, -1.69500e-02], - [-3.72600e-01, -3.79900e-02, 4.65300e-02, 8.83900e-03], - [-1.11500e-01, -7.08100e-02, -2.54400e-03, 1.02600e-02], - [-3.63000e-02, -1.59900e-02, -1.39400e-02, 6.60500e-04]]) -# Reaction index: Chemkin #1006; RMG #23822 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(1884); C6H6O(1445), C8H10O(1884); - -# Reaction 1006 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1884) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.32500e+01, 5.82000e-01, -4.35100e-01, -3.97500e-02], - [ 2.22000e+01, 1.38000e+00, 2.65900e-01, -5.15900e-02], - [ 9.83600e-02, 6.67100e-02, 1.63400e-01, 5.87500e-02], - [-1.32100e-01, -1.20100e-01, -3.24000e-02, 1.73600e-02], - [-9.81200e-03, 7.68600e-03, -2.10500e-02, -1.42500e-02], - [-1.30600e-03, 2.32000e-02, 1.03100e-02, 2.44800e-04]]) -# Reaction index: Chemkin #1007; RMG #44918 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(1884); - -# Reaction 1007 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1884) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.13800e+01, 2.29500e+00, -4.50700e-01, -1.13900e-02], - [ 2.72600e+01, 1.19500e+00, 1.57400e-01, -8.01200e-02], - [ 2.23100e-03, 1.62300e-01, 8.96800e-02, 2.83200e-02], - [-2.66500e-01, -3.40000e-03, 2.06800e-02, 1.56200e-02], - [-2.10900e-01, 3.50300e-02, 1.70700e-02, -3.37100e-03], - [-1.44500e-01, 3.06800e-02, 1.63500e-02, -5.15400e-04]]) -# Reaction index: Chemkin #1008; RMG #47740 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(1397); - -# Reaction 1008 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.13000e+00, 2.79900e+00, -2.13900e-01, 2.52700e-02], - [-1.21800e+00, 6.50500e-01, -3.24600e-03, -5.50500e-02], - [-5.56400e-01, 2.26500e-01, 5.34300e-02, -1.41300e-02], - [-3.13000e-01, 7.81500e-02, 3.31500e-02, 4.89400e-03], - [-2.00500e-01, 4.07600e-02, 1.47300e-02, 4.69300e-03], - [-1.21900e-01, 1.48600e-02, 9.85900e-03, 2.32300e-03]]) -# Reaction index: Chemkin #1009; RMG #47786 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(8037); - -# Reaction 1009 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8037) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.57800e+00, 2.64400e+00, -3.00200e-01, -1.05900e-02], - [-1.04800e+00, 6.80900e-01, 3.29200e-02, -3.26600e-02], - [-6.60500e-01, 1.85500e-01, 3.77600e-02, -1.55800e-02], - [-4.66000e-01, 8.75800e-02, 3.77300e-02, 7.07100e-03], - [-2.60200e-01, 5.79800e-02, 2.06200e-02, 6.54400e-03], - [-1.18200e-01, 2.30600e-02, 1.01200e-02, 1.40300e-03]]) -# Reaction index: Chemkin #1010; RMG #47639 -# PDep reaction: PDepNetwork #492 -# Flux pairs: C8H10O(8037), C8H10O(1422); - -# Reaction 1010 -chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44000e+01, 1.34600e+00, -4.38900e-01, 1.25700e-02], - [ 2.16800e+01, 1.22700e+00, 1.69000e-02, -4.19500e-02], - [-1.19100e+00, 3.31300e-01, 7.17200e-02, -2.15300e-02], - [-6.40300e-01, 5.86200e-02, 5.06900e-02, 5.45100e-03], - [-2.67200e-01, 2.70800e-02, 7.94200e-03, 5.18600e-03], - [-9.83000e-02, 3.25100e-02, -6.75500e-03, -8.60400e-04]]) -# Reaction index: Chemkin #1011; RMG #47487 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(1397); C6H6O(1445), C8H10O(1397); - -# Reaction 1011 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.89900e+01, -1.31100e-01, -6.21500e-01, -5.71500e-02], - [ 1.96900e+01, 1.63300e+00, 2.77400e-01, -5.22300e-02], - [-7.69000e-01, 1.87400e-01, 1.57800e-01, 3.41300e-02], - [-4.59900e-01, -2.37300e-02, 2.51000e-02, 1.91100e-02], - [-1.94300e-01, 4.94300e-02, 3.32600e-03, -2.66400e-03], - [-7.30500e-02, 4.92400e-02, 1.05500e-02, -2.21500e-03]]) -# Reaction index: Chemkin #1012; RMG #47488 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(8037); C6H6O(1445), C8H10O(8037); - -# Reaction 1012 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8037) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.06100e+01, -2.72000e-01, -6.80300e-01, -7.78900e-02], - [ 1.98600e+01, 1.61900e+00, 2.72700e-01, -4.46200e-02], - [-8.79100e-01, 1.69100e-01, 1.42800e-01, 2.71700e-02], - [-6.32600e-01, -1.60600e-02, 3.25900e-02, 2.28000e-02], - [-2.69800e-01, 5.86500e-02, 8.19600e-03, 2.21900e-04], - [-7.62700e-02, 5.86300e-02, 1.19200e-02, -2.79700e-03]]) -# Reaction index: Chemkin #1013; RMG #47579 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(1422); - -# Reaction 1013 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.07800e+01, 1.25500e+00, -6.16200e-01, 1.27000e-02], - [ 2.62900e+01, 1.84800e+00, 1.93600e-01, -1.02000e-01], - [-5.26600e-01, 1.46100e-01, 1.18500e-01, 2.82600e-02], - [-3.00100e-01, -5.98700e-02, -1.08700e-02, 1.32900e-02], - [-1.06000e-01, 5.55700e-02, -5.78000e-03, -1.11000e-02], - [-9.02700e-02, 6.66200e-02, 1.77400e-02, -5.44200e-03]]) -# Reaction index: Chemkin #1014; RMG #46323 -# PDep reaction: PDepNetwork #491 -# Flux pairs: C8H10O(1397), C8H10O(8367); - -# Reaction 1014 -chebyshev_reaction('C8H10O(1397) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.96300e+00, -3.24800e-01, -4.08700e-01, -1.10900e-01], - [ 1.58700e+01, 9.47800e-01, 7.46700e-02, 4.01100e-02], - [-5.44800e-01, 2.89700e-01, -7.00900e-02, 8.74300e-03], - [-3.30800e-01, 2.36100e-01, -2.00400e-05, -5.44800e-03], - [-1.84800e-01, 1.46500e-01, 2.99600e-02, 2.25900e-03], - [-1.16100e-01, 5.34500e-02, 1.28300e-02, 1.14000e-03]]) -# Reaction index: Chemkin #1015; RMG #75523 -# PDep reaction: PDepNetwork #510 -# Flux pairs: C8H10O(8231), C8H10O(1397); - -# Reaction 1015 -chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.13500e+00, 1.50100e+00, -3.32200e-01, -1.36400e-01], - [ 1.43700e+01, 6.26700e-01, 1.64000e-01, 1.52500e-02], - [-5.97300e-01, 1.60600e-01, -3.09800e-02, 1.05100e-02], - [-4.07300e-01, 1.76800e-01, 1.05300e-02, 4.86900e-03], - [-2.60700e-01, 1.10000e-01, 3.24800e-02, 7.00400e-03], - [-1.40200e-01, 3.07100e-02, 1.49300e-02, 2.80700e-03]]) -# Reaction index: Chemkin #1016; RMG #48195 -# PDep reaction: PDepNetwork #510 -# Flux pairs: C8H10O(8231), C8H10O(8367); - -# Reaction 1016 -chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.85400e+00, 7.42000e-01, -1.63800e-01, 3.77000e-03], - [ 2.90600e+00, 8.89200e-01, -9.63300e-02, -3.80300e-02], - [-3.02900e-01, 2.64600e-01, 4.99000e-02, -2.05200e-02], - [-1.48600e-01, 5.88500e-02, 3.80900e-02, 6.61300e-03], - [-1.01500e-01, 3.53600e-02, 9.17000e-03, 9.26700e-03], - [-6.90000e-02, 2.37000e-02, 2.13400e-04, 5.43700e-03]]) -# Reaction index: Chemkin #1017; RMG #48398 -# PDep reaction: PDepNetwork #228 -# Flux pairs: C5H5O(1326), C6H7O(1777); R1_44(40), H_rad(19); - -# Reaction 1017 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.91000e-01, -1.47200e+00, -3.28000e-01, -6.08700e-02], - [ 7.03800e+00, 8.63600e-01, -7.56800e-03, -8.08100e-03], - [-1.38400e-01, 1.15100e-01, 4.48800e-02, -5.53100e-03], - [-3.56600e-01, -5.98800e-02, 3.19000e-02, 7.47300e-03], - [-2.16800e-01, -3.52300e-02, 2.85500e-03, 7.83000e-03], - [-8.73700e-02, 4.52500e-03, -3.91000e-03, 1.57900e-03]]) -# Reaction index: Chemkin #1018; RMG #48467 -# PDep reaction: PDepNetwork #58 -# Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); - -# Reaction 1018 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.32400e+00, -2.77600e-02, -1.88400e-02, -1.00700e-02], - [ 1.13200e+01, 2.37700e-02, 1.60900e-02, 8.55400e-03], - [ 3.02100e-01, 5.92900e-03, 3.98000e-03, 2.08200e-03], - [ 6.41700e-02, -3.74300e-03, -2.49300e-03, -1.28200e-03], - [ 1.91300e-03, -2.47600e-03, -1.66300e-03, -8.70900e-04], - [-1.15800e-02, -3.51600e-04, -2.50600e-04, -1.46900e-04]], - options='duplicate') -# Reaction index: Chemkin #1019; RMG #49400 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1397); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1019 -reaction('hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1397)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1020; RMG #49401 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1397); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1020 -reaction('hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1397)', [2.059520e+14, -1.084, 0.0]) -# Reaction index: Chemkin #1021; RMG #42164 -# PDep reaction: PDepNetwork #429 -# Flux pairs: O2(16), C4H3O4(7617); C4H3O2(7266), C4H3O4(7617); - -# Reaction 1021 -chebyshev_reaction('O2(16) + C4H3O2(7266) (+ M) <=> C4H3O4(7617) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.81800e+00, -1.33800e-01, -1.94900e-01, -7.89700e-03], - [-9.97600e-02, 9.28300e-01, 5.19000e-02, 1.22000e-02], - [-1.08000e-01, 1.50200e-01, -3.50200e-02, 4.22900e-03], - [-3.65500e-02, 7.66500e-02, -1.10000e-02, -1.49400e-02], - [-1.98800e-02, 5.23600e-02, 1.66800e-02, -7.51200e-03], - [-2.17100e-02, 2.38400e-02, 1.20100e-02, -2.02700e-05]]) -# Reaction index: Chemkin #1022; RMG #43128 -# PDep reaction: PDepNetwork #447 -# Flux pairs: C4H3O4(7310), C4H3O4(7617); - -# Reaction 1022 -chebyshev_reaction('C4H3O4(7310) (+ M) <=> C4H3O4(7617) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.49400e+00, 9.58500e-01, -3.00500e-03, -3.27700e-02], - [ 3.19700e+00, 1.17800e+00, -5.83400e-03, -1.19800e-02], - [-5.76600e-01, 4.44900e-01, -6.62400e-02, 2.13500e-02], - [-1.18100e-01, 1.40500e-01, -5.94900e-02, 1.48500e-02], - [-6.44200e-03, 3.32700e-02, -1.43700e-02, 6.24500e-03], - [-1.13300e-02, -4.90300e-03, 1.16600e-02, 7.09200e-04]]) -# Reaction index: Chemkin #1023; RMG #20740 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), C8H12O2(3585); - -# Reaction 1023 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.23400e+01, 6.14400e-01, -3.08600e-01, -3.76000e-04], - [ 1.92900e+01, 1.43400e+00, 9.57400e-02, -4.61700e-02], - [-2.20800e-01, 1.65600e-01, 4.17900e-02, 9.11200e-03], - [-2.73300e-01, -4.06200e-03, 1.58000e-03, 1.62100e-02], - [-1.42700e-01, 2.44900e-02, -9.82700e-03, 9.77700e-03], - [-7.49000e-02, 4.57400e-02, -8.85300e-03, 2.87400e-04]]) -# Reaction index: Chemkin #1024; RMG #20887 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), C8H12O2(3585); - -# Reaction 1024 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.51000e+01, 1.03700e+00, -3.90800e-01, -3.04900e-02], - [ 1.97800e+01, 1.61300e+00, -4.42700e-02, -3.69000e-02], - [-8.84300e-01, 4.91000e-01, 4.72100e-02, -2.60800e-02], - [-6.54600e-01, 1.14500e-01, 5.30300e-02, 9.22500e-03], - [-3.40900e-01, 2.85200e-02, 2.08800e-02, 9.71200e-03], - [-1.48800e-01, 1.43600e-02, 6.64400e-03, -9.80700e-04]]) -# Reaction index: Chemkin #1025; RMG #20995 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(3585); - -# Reaction 1025 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.39500e+01, 1.40400e+00, -2.15100e-01, 2.25700e-02], - [ 1.91300e+01, 1.54200e+00, -1.14400e-01, -6.49000e-02], - [-7.07100e-01, 6.15400e-01, 8.05900e-02, -3.53600e-02], - [-5.61000e-01, 1.55300e-01, 6.58400e-02, 9.23200e-03], - [-2.43100e-01, 2.24600e-02, 1.59300e-02, 8.40900e-03], - [-6.95400e-02, 7.66800e-04, 2.55400e-03, -5.56100e-04]]) -# Reaction index: Chemkin #1026; RMG #22504 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(3585); - -# Reaction 1026 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.74600e+00, 2.53900e+00, -2.92000e-01, -2.04200e-03], - [ 6.26200e+00, 1.33600e+00, 1.27900e-01, -5.15600e-02], - [-5.13900e-01, 8.46500e-02, 7.11200e-02, 5.40800e-03], - [-2.99000e-01, -7.41000e-02, 2.33200e-02, 1.40700e-02], - [-1.13600e-01, -2.74900e-02, 4.44300e-03, 9.34500e-03], - [-4.75800e-02, 1.39800e-02, -1.75400e-03, 1.06700e-03]]) -# Reaction index: Chemkin #1027; RMG #22902 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(3585); - -# Reaction 1027 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.92800e+00, 2.40500e+00, -3.06500e-01, 2.90300e-03], - [ 1.05800e+01, 1.34500e+00, 1.08300e-01, -5.70000e-02], - [-4.82600e-01, 1.44500e-01, 7.33900e-02, 2.18600e-03], - [-3.95500e-01, -4.94600e-02, 2.46300e-02, 1.07700e-02], - [-2.07400e-01, -2.52200e-02, 7.30600e-03, 7.25100e-03], - [-6.83500e-02, 6.09800e-03, 1.71400e-03, 1.77800e-03]]) -# Reaction index: Chemkin #1028; RMG #24070 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), C8H12O2(3585); - -# Reaction 1028 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.25700e+01, 2.75300e+00, -1.64700e-01, 4.73100e-03], - [ 1.88400e+01, 8.21000e-01, -4.97200e-02, -5.28000e-02], - [-4.22600e-01, 2.44300e-01, 4.69100e-02, -1.02200e-02], - [-1.94200e-01, -9.42400e-04, 3.90500e-02, 1.34000e-02], - [-9.96100e-02, -2.79200e-02, 1.62200e-02, 7.62200e-03], - [-8.08400e-02, 3.60100e-03, 5.02600e-03, 1.56300e-04]]) -# Reaction index: Chemkin #1029; RMG #25480 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), C8H12O2(3585); - -# Reaction 1029 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.38700e+01, 1.27000e+00, -3.28500e-01, 3.80100e-02], - [ 1.96700e+01, 1.40000e+00, -1.66100e-01, -5.79000e-02], - [-3.66500e-01, 3.57900e-01, 7.63200e-02, -3.49600e-02], - [-3.13400e-01, -2.26300e-02, 6.50000e-02, 7.38500e-03], - [-1.50600e-01, -1.47500e-02, 8.25300e-03, 1.04600e-02], - [-8.04700e-02, 4.26700e-02, -6.62500e-03, -7.93800e-04]]) -# Reaction index: Chemkin #1030; RMG #9 -# Library reaction: primaryH2O2 -# Flux pairs: O(26), OH_rad(18); H_rad(19), OH_rad(18); - -# Reaction 1030 -three_body_reaction('O(26) + H_rad(19) + M <=> OH_rad(18) + M', [6.750000e+18, -1.0, 0.0], - efficiencies='CO(108):1.9 H2(23):2.5 H2O(27):5.0 O2(16):0.0') -# Reaction index: Chemkin #1031; RMG #10 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), O2(16); H_rad(19), OH_rad(18); O(26), OH_rad(18); - -# Reaction 1031 -reaction('O(26) + O2(16) + H_rad(19) <=> O2(16) + OH_rad(18)', [7.350000e+22, -1.835, 0.8]) -# Reaction index: Chemkin #1032; RMG #15 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), OH_rad(18); H_rad(19), O(26); - -# Reaction 1032 -reaction('O2(16) + H_rad(19) <=> O(26) + OH_rad(18)', [1.040000e+14, 0.0, 15.286]) -# Reaction index: Chemkin #1033; RMG #18 -# Library reaction: primaryH2O2 -# Flux pairs: O(26), O2(16); O(26), O2(16); - -# Reaction 1033 -three_body_reaction('O(26) + O(26) + M <=> O2(16) + M', [1.000000e+17, -1.0, 0.0], - efficiencies='H2O(27):5.0 N2:2.0 O(26):28.8 O2(16):8.0') -# Reaction index: Chemkin #1034; RMG #26 -# Library reaction: primaryH2O2 -# Flux pairs: H2O2(28), hydroperoxyl(17); O(26), OH_rad(18); - -# Reaction 1034 -reaction('O(26) + H2O2(28) <=> OH_rad(18) + hydroperoxyl(17)', [9.550000e+06, 2.0, 3.97]) -# Reaction index: Chemkin #1035; RMG #28 -# Library reaction: primaryH2O2 -# Flux pairs: O(26), OH_rad(18); H2(23), H_rad(19); - -# Reaction 1035 -reaction('O(26) + H2(23) <=> H_rad(19) + OH_rad(18)', [5.080000e+04, 2.67, 6.292]) -# Reaction index: Chemkin #1036; RMG #30 -# Library reaction: primaryH2O2 -# Flux pairs: hydroperoxyl(17), O2(16); O(26), OH_rad(18); - -# Reaction 1036 -reaction('O(26) + hydroperoxyl(17) <=> O2(16) + OH_rad(18)', [2.850000e+10, 1.0, -0.724]) -# Reaction index: Chemkin #1037; RMG #48 -# Library reaction: primaryH2O2 -# Flux pairs: O(26), hydroperoxyl(17); OH_rad(18), hydroperoxyl(17); - -# Reaction 1037 -three_body_reaction('O(26) + OH_rad(18) + M <=> hydroperoxyl(17) + M', [1.000000e+15, 0.0, 0.0]) -# Reaction index: Chemkin #1038; RMG #160 -# Library reaction: C2H4+O_Klipp2017 -# Flux pairs: C2H4(103), CH3CO(104); O(26), H_rad(19); - -# Reaction 1038 -reaction('O(26) + C2H4(103) <=> H_rad(19) + CH3CO(104)', [8.658438e+12, -0.484, 1.958]) -# Reaction index: Chemkin #1039; RMG #161 -# Library reaction: C2H4+O_Klipp2017 -# Flux pairs: C2H4(103), CH2CHO(73); O(26), H_rad(19); - -# Reaction 1039 -reaction('O(26) + C2H4(103) <=> H_rad(19) + CH2CHO(73)', [9.150846e+09, 0.948, 1.724]) -# Reaction index: Chemkin #1040; RMG #164 -# Library reaction: C2H4+O_Klipp2017 -# Flux pairs: C2H4(103), CH2CO(107); O(26), H2(23); - -# Reaction 1040 -reaction('O(26) + C2H4(103) <=> H2(23) + CH2CO(107)', [1.124019e+17, -1.831, 3.18]) -# Reaction index: Chemkin #1041; RMG #165 -# Library reaction: C2H4+O_Klipp2017 -# Flux pairs: C2H4(103), CO(108); O(26), P1_44(41); - -# Reaction 1041 -reaction('O(26) + C2H4(103) <=> CO(108) + P1_44(41)', [1.000000e+07, 0.0, 0.0]) -# Reaction index: Chemkin #1042; RMG #245 -# Library reaction: CurranPentane -# Flux pairs: P1_44(41), R1_44(40); O(26), OH_rad(18); - -# Reaction 1042 -reaction('O(26) + P1_44(41) <=> OH_rad(18) + R1_44(40)', [1.020000e+09, 1.5, 8.6]) -# Reaction index: Chemkin #1043; RMG #262 -# Library reaction: CurranPentane -# Flux pairs: R1_44(40), CH2O(86); O(26), H_rad(19); - -# Reaction 1043 -reaction('O(26) + R1_44(40) <=> H_rad(19) + CH2O(86)', [5.540000e+13, 0.05, -0.136]) -# Reaction index: Chemkin #1044; RMG #373 -# Library reaction: CurranPentane -# Flux pairs: CH3CO(104), CH2CO(107); O(26), OH_rad(18); - -# Reaction 1044 -reaction('O(26) + CH3CO(104) <=> OH_rad(18) + CH2CO(107)', [2.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1045; RMG #744 -# Library reaction: CurranPentane -# Flux pairs: C3H6(177), CH2CO(107); O(26), H_rad(19); O(26), R1_44(40); - -# Reaction 1045 -reaction('O(26) + C3H6(177) => H_rad(19) + R1_44(40) + CH2CO(107)', [3.050000e+06, 1.88, 0.183]) -# Reaction index: Chemkin #1046; RMG #3235 -# Library reaction: FFCM1(-) -# Flux pairs: R1_44(40), CO(108); O(26), H_rad(19); O(26), H2(23); - -# Reaction 1046 -reaction('O(26) + R1_44(40) <=> H_rad(19) + H2(23) + CO(108)', [2.384000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1047; RMG #3263 -# Library reaction: FFCM1(-) -# Flux pairs: CH2CO(107), CH2O(86); O(26), CO(108); - -# Reaction 1047 -reaction('O(26) + CH2CO(107) <=> CO(108) + CH2O(86)', [3.610000e+11, 0.0, 1.351]) -# Reaction index: Chemkin #1048; RMG #3283 -# Library reaction: FFCM1(-) -# Flux pairs: C2H5(127), CH2O(86); O(26), R1_44(40); - -# Reaction 1048 -reaction('O(26) + C2H5(127) <=> CH2O(86) + R1_44(40)', [4.420000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1049; RMG #3284 -# Library reaction: FFCM1(-) -# Flux pairs: C2H5(127), C2H4(103); O(26), OH_rad(18); - -# Reaction 1049 -reaction('O(26) + C2H5(127) <=> OH_rad(18) + C2H4(103)', [2.940000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1050; RMG #3296 -# Library reaction: NOx2018 -# Flux pairs: CH2O(86), CO(108); O(26), H_rad(19); O(26), OH_rad(18); - -# Reaction 1050 -reaction('O(26) + CH2O(86) <=> H_rad(19) + OH_rad(18) + CO(108)', [2.500000e+21, -1.903, 22.674]) -# Reaction index: Chemkin #1051; RMG #3337 -# Library reaction: NOx2018 -# Flux pairs: C2H4(103), CO(108); O(26), H_rad(19); O(26), R1_44(40); - -# Reaction 1051 -reaction('O(26) + C2H4(103) <=> H_rad(19) + CO(108) + R1_44(40)', [3.500000e+27, -4.19, 22.819]) -# Reaction index: Chemkin #1052; RMG #3345 -# Library reaction: NOx2018 - -# Reaction 1052 -pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73)', - [(0.01, 'atm'), 5.500000e+00, 1.19, 12.88], - [(0.1, 'atm'), 1.100000e+08, 0.77, 13.6], - [(0.316, 'atm'), 1.200000e+07, 1.09, 13.05], - [(1.0, 'atm'), 3.000000e+07, 0.98, 13.31], - [(3.16, 'atm'), 2.000000e+74, -16.33, 109.2], - [(10.0, 'atm'), 7.500000e+14, -1.17, 18.35], - [(31.6, 'atm'), 8.600000e+18, -2.27, 22.23], - [(100.0, 'atm'), 5.800000e+18, -2.09, 24.35], - options='duplicate') -# Reaction index: Chemkin #1053; RMG #3345 -# Library reaction: NOx2018 - -# Reaction 1053 -pdep_arrhenius('hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73)', - [(0.01, 'atm'), 2.900000e-04, 4.16, 7.736], - [(0.1, 'atm'), 6.100000e+03, 3.81, 8.394], - [(0.316, 'atm'), 5.400000e-04, 4.09, 8.044], - [(1.0, 'atm'), 2.500000e-04, 4.19, 8.203], - [(3.16, 'atm'), 6.600000e+04, 1.85, 12.36], - [(10.0, 'atm'), 2.900000e-01, 3.38, 10.59], - [(31.6, 'atm'), 2.000000e+00, 3.17, 11.74], - [(100.0, 'atm'), 1.100000e-01, 3.52, 11.98], - options='duplicate') -# Reaction index: Chemkin #1054; RMG #3427 -# Library reaction: NOx2018 -# Flux pairs: CH2CHO(73), CH2O(86); O(26), H_rad(19); O(26), CO(108); - -# Reaction 1054 -reaction('O(26) + CH2CHO(73) <=> H_rad(19) + CO(108) + CH2O(86)', [3.000000e+23, -2.473, 19.927]) -# Reaction index: Chemkin #1055; RMG #4281 -# Library reaction: JetSurF2.0 -# Flux pairs: CH2CHO(73), CH2CO(107); O(26), OH_rad(18); - -# Reaction 1055 -reaction('O(26) + CH2CHO(73) <=> OH_rad(18) + CH2CO(107)', [2.000000e+13, 0.0, 4.0]) -# Reaction index: Chemkin #1056; RMG #4316 -# Library reaction: JetSurF2.0 -# Flux pairs: NC3H7(175), C2H5(127); O(26), CH2O(86); - -# Reaction 1056 -reaction('O(26) + NC3H7(175) <=> CH2O(86) + C2H5(127)', [9.600000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1057; RMG #4347 -# Library reaction: JetSurF2.0 -# Flux pairs: PC4H9(264), NC3H7(175); O(26), CH2O(86); - -# Reaction 1057 -reaction('O(26) + PC4H9(264) <=> CH2O(86) + NC3H7(175)', [9.600000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1058; RMG #4457 -# Library reaction: JetSurF2.0 -# Flux pairs: c-C4H5(852), CH2CHO(73); O(26), hcch(101); - -# Reaction 1058 -reaction('O(26) + c-C4H5(852) <=> hcch(101) + CH2CHO(73)', [1.000000e+14, 0.0, 0.0]) -# Reaction index: Chemkin #1059; RMG #9427 -# PDep reaction: PDepNetwork #81 -# Flux pairs: NC3H7O2(178), O(26); NC3H7O2(178), NC3H7O(261); - -# Reaction 1059 -chebyshev_reaction('NC3H7O2(178) (+ M) <=> O(26) + NC3H7O(261) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.22800e+01, 4.91700e-01, -1.40200e-01, 1.66300e-02], - [ 1.92200e+01, 6.76500e-01, -1.28800e-01, -2.00200e-02], - [-2.41500e-01, 3.05800e-01, -2.69900e-03, -3.30900e-02], - [-9.54000e-02, 7.41200e-02, 3.62400e-02, -1.53000e-02], - [-1.47300e-02, -1.48900e-02, 2.54900e-02, 1.76800e-03], - [ 9.91700e-03, -2.58200e-02, 7.02500e-03, 6.75300e-03]]) -# Reaction index: Chemkin #1060; RMG #16953 -# Template reaction: Disproportionation -# Flux pairs: O(26), OH_rad(18); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O - -# Reaction 1060 -reaction('O(26) + PB8(20) <=> OH_rad(18) + 2BF(1)', [2.750170e+24, -3.93, 0.548]) -# Reaction index: Chemkin #1061; RMG #16954 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); O(26), OH_rad(18); -# Estimated from node Root_Ext-1R!H-R_4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1061 -reaction('O(26) + PB9(21) <=> OH_rad(18) + 2BF(1)', [5.500340e+24, -3.93, 0.0]) -# Reaction index: Chemkin #1062; RMG #16955 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); O(26), OH_rad(18); -# Estimated from node Root_Ext-1R!H-R_4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1062 -reaction('O(26) + PB10(22) <=> OH_rad(18) + 2BF(1)', [5.500340e+24, -3.93, 0.0]) -# Reaction index: Chemkin #1063; RMG #16956 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); O(26), OH_rad(18); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1063 -reaction('O(26) + C8H13O(1335) <=> OH_rad(18) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1064; RMG #16995 -# PDep reaction: PDepNetwork #179 -# Flux pairs: NC3H7O(261), O(26); NC3H7O(261), NC3H7(175); - -# Reaction 1064 -chebyshev_reaction('NC3H7O(261) (+ M) <=> O(26) + NC3H7(175) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.58400e+01, 1.84700e+00, -9.54500e-02, -4.29400e-02], - [ 2.83400e+01, 1.15500e-01, 6.73700e-02, 2.55000e-02], - [ 4.68700e-02, -1.86800e-02, -9.04300e-03, -1.52500e-03], - [ 6.79900e-02, -1.30500e-02, -8.34100e-03, -3.84500e-03], - [ 1.29500e-02, 9.30400e-04, 2.54300e-04, -2.24000e-04], - [-1.90800e-02, 4.09600e-03, 2.61000e-03, 1.20600e-03]]) -# Reaction index: Chemkin #1065; RMG #17260 -# PDep reaction: PDepNetwork #190 -# Flux pairs: CHCHO(145), O(26); CHCHO(145), hcch(101); - -# Reaction 1065 -chebyshev_reaction('CHCHO(145) (+ M) <=> O(26) + hcch(101) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.30700e+01, 1.94200e+00, -3.87300e-02, -2.02100e-02], - [ 2.46800e+01, 2.22500e-02, 1.46500e-02, 7.35500e-03], - [-1.11600e-02, 5.40900e-03, 3.67500e-03, 1.96700e-03], - [-3.20800e-02, 9.90500e-04, 7.04800e-04, 4.11200e-04], - [-4.50800e-02, 1.35100e-03, 8.98500e-04, 4.61500e-04], - [-3.84100e-02, 1.56900e-03, 1.03400e-03, 5.20600e-04]]) -# Reaction index: Chemkin #1066; RMG #17555 -# PDep reaction: PDepNetwork #201 -# Flux pairs: CH2CO(107), O(26); CH2CO(107), hcch(101); - -# Reaction 1066 -chebyshev_reaction('CH2CO(107) (+ M) <=> O(26) + hcch(101) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.30700e+01, 1.93700e+00, -4.25500e-02, -2.23000e-02], - [ 3.99700e+01, 2.33100e-02, 1.54500e-02, 7.86000e-03], - [-2.52100e-01, 4.84700e-03, 3.30500e-03, 1.78100e-03], - [-1.20500e-01, 7.97300e-04, 5.74500e-04, 3.42300e-04], - [-5.27000e-02, 1.35800e-03, 8.99900e-04, 4.58400e-04], - [-2.10200e-02, 1.66800e-03, 1.09500e-03, 5.47100e-04]]) -# Reaction index: Chemkin #1067; RMG #38627 -# PDep reaction: PDepNetwork #396 -# Flux pairs: C2H2O(2693), O(26); C2H2O(2693), hcch(101); - -# Reaction 1067 -chebyshev_reaction('C2H2O(2693) (+ M) <=> O(26) + hcch(101) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.26000e+01, 1.94400e+00, -3.77200e-02, -1.97000e-02], - [ 1.62600e+01, 2.40400e-02, 1.58500e-02, 7.97700e-03], - [-1.81700e-01, 6.03600e-03, 4.09700e-03, 2.18900e-03], - [-6.83100e-02, 1.08300e-03, 7.69000e-04, 4.46800e-04], - [-2.52000e-02, 1.25900e-03, 8.40100e-04, 4.34100e-04], - [-9.27100e-03, 1.42500e-03, 9.41700e-04, 4.76900e-04]]) -# Reaction index: Chemkin #1068; RMG #50049 -# Template reaction: H_Abstraction -# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_2(6); -# Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1068 -reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_2(6)', [1.109346e+03, 3.19, 14.117]) -# Reaction index: Chemkin #1069; RMG #50050 -# Template reaction: H_Abstraction -# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_1(4); -# Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1069 -reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_1(4)', [1.109346e+03, 3.19, 14.117]) -# Reaction index: Chemkin #1070; RMG #50051 -# Template reaction: H_Abstraction -# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_3(8); -# Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1070 -reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_3(8)', [2.772402e+00, 3.692, 3.42]) -# Reaction index: Chemkin #1071; RMG #50052 -# Template reaction: H_Abstraction -# Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_0(2); -# Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 1071 -reaction('O(26) + 2BF(1) <=> OH_rad(18) + 2BF_radical_0(2)', [9.700000e+02, 3.23, 4.66]) -# Reaction index: Chemkin #1072; RMG #50053 -# Template reaction: H_Abstraction -# Flux pairs: OH_rad(18), O(26); C8H11O(10), 2BF(1); -# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1072 -reaction('OH_rad(18) + C8H11O(10) <=> O(26) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) -# Reaction index: Chemkin #1073; RMG #50054 -# Template reaction: H_Abstraction -# Flux pairs: OH_rad(18), O(26); C8H11O(12), 2BF(1); -# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1073 -reaction('OH_rad(18) + C8H11O(12) <=> O(26) + 2BF(1)', [2.547266e-02, 4.126, 10.322]) -# Reaction index: Chemkin #1074; RMG #50055 -# Template reaction: H_Abstraction -# Flux pairs: OH_rad(18), O(26); C8H11O(14), 2BF(1); -# Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1074 -reaction('OH_rad(18) + C8H11O(14) <=> O(26) + 2BF(1)', [5.827083e-02, 4.049, 4.397]) -# Reaction index: Chemkin #1075; RMG #50201 -# PDep reaction: PDepNetwork #520 -# Flux pairs: 2BF(1), C8H12O(1300); O(26), O(26); - -# Reaction 1075 -chebyshev_reaction('O(26) + 2BF(1) (+ M) <=> O(26) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.53400e+01, -8.52100e-06, -5.94500e-06, -3.35600e-06], - [ 2.66200e+01, 5.70100e-06, 3.97800e-06, 2.24600e-06], - [ 5.46900e-01, -1.56300e-07, -1.09100e-07, -6.15800e-08], - [ 7.05800e-02, 1.81700e-08, 1.26800e-08, 7.15700e-09], - [-6.95300e-03, 1.75900e-08, 1.22700e-08, 6.92900e-09], - [-6.05700e-03, 3.41400e-09, 2.38200e-09, 1.34500e-09]]) -# Reaction index: Chemkin #1076; RMG #41692 -# PDep reaction: PDepNetwork #229 -# Flux pairs: R1_44(40), C6H8O(7508); C5H5O(1326), C6H8O(7508); - -# Reaction 1076 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.68800e+00, 8.94700e-01, -1.50700e-01, 1.01300e-02], - [ 4.04400e+00, 9.38800e-01, -5.58800e-03, -4.30800e-02], - [ 1.09900e-01, 1.73800e-01, 8.62000e-02, -1.09000e-02], - [-6.83600e-02, -6.23800e-02, 2.93300e-02, 1.32900e-02], - [-2.61000e-02, -4.74700e-02, -8.99200e-03, 8.17600e-03], - [-4.17700e-03, -5.09000e-03, -9.07700e-03, -1.34900e-04]]) -# Reaction index: Chemkin #1077; RMG #46008 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(7508); - -# Reaction 1077 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.86400e+00, 2.16300e+00, -3.26700e-01, 1.50400e-02], - [ 9.01000e+00, 1.55800e+00, 1.30800e-01, -5.98400e-02], - [-9.31500e-01, 2.17300e-01, 7.40900e-02, -1.36500e-02], - [-5.30300e-01, -1.46600e-01, -1.20500e-02, 2.00600e-03], - [-1.72000e-01, -7.28500e-02, -1.07700e-02, 6.55600e-03], - [-2.49700e-02, 1.29600e-02, 6.92200e-03, 5.04300e-03]]) -# Reaction index: Chemkin #1078; RMG #46039 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(7508); - -# Reaction 1078 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.26400e+01, 1.99700e+00, -3.50400e-01, 1.46200e-02], - [ 1.34900e+01, 1.46500e+00, 8.87700e-02, -6.14100e-02], - [-5.89900e-01, 3.01300e-01, 8.42100e-02, -1.16300e-02], - [-5.08200e-01, -7.08500e-02, 9.00800e-03, 2.20300e-03], - [-2.60900e-01, -5.92300e-02, -8.03900e-03, 3.99100e-03], - [-8.00700e-02, 3.82900e-03, 2.66900e-03, 3.53200e-03]]) -# Reaction index: Chemkin #1079; RMG #46070 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(7508); - -# Reaction 1079 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.23600e+01, 2.00100e+00, -3.50000e-01, 1.46200e-02], - [ 1.31900e+01, 1.46700e+00, 8.96400e-02, -6.14100e-02], - [-5.76300e-01, 2.99700e-01, 8.40800e-02, -1.16900e-02], - [-5.27500e-01, -7.24800e-02, 8.55700e-03, 2.15400e-03], - [-2.64300e-01, -5.96100e-02, -8.12600e-03, 4.02500e-03], - [-7.42300e-02, 3.98500e-03, 2.78900e-03, 3.58700e-03]]) -# Reaction index: Chemkin #1080; RMG #46101 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), C6H8O(7508); - -# Reaction 1080 -chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.23300e+01, 1.84900e+00, -3.66500e-01, 1.58000e-02], - [ 2.24800e+01, 1.35100e+00, 5.40800e-02, -6.11200e-02], - [-9.13000e-01, 3.36600e-01, 8.42200e-02, -9.03500e-03], - [-4.81400e-01, -1.93000e-02, 2.39000e-02, 5.29500e-03], - [-1.33400e-01, -4.34700e-02, -3.83500e-03, 3.89200e-03], - [-3.31000e-03, 4.06500e-04, -1.75900e-03, 1.38100e-03]]) -# Reaction index: Chemkin #1081; RMG #46132 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(7508); - -# Reaction 1081 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.32300e+01, 1.86100e+00, -4.28200e-01, -1.77100e-02], - [ 1.37600e+01, 1.46100e+00, 9.61600e-02, -5.10900e-02], - [-6.62400e-01, 2.51500e-01, 5.59500e-02, -2.18700e-02], - [-5.25800e-01, -8.28900e-02, 7.45000e-04, -2.38700e-03], - [-2.61500e-01, -4.41100e-02, -1.74600e-04, 6.24800e-03], - [-8.90800e-02, 2.11500e-02, 1.16000e-02, 6.30300e-03]]) -# Reaction index: Chemkin #1082; RMG #46163 -# PDep reaction: PDepNetwork #419 -# Flux pairs: C6H8O(4569), C6H8O(7508); - -# Reaction 1082 -chebyshev_reaction('C6H8O(4569) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.85100e+01, 1.16100e+00, -7.12500e-02, 8.86400e-02], - [ 2.68600e+01, 1.92800e+00, -4.42600e-02, -1.23700e-01], - [-1.59200e+00, -3.21000e-01, -2.46700e-01, 6.91800e-03], - [-6.70700e-01, -1.43400e-02, 4.61400e-02, 2.84600e-02], - [-9.45400e-02, 1.23100e-01, -1.66100e-02, -8.39300e-02], - [ 1.66300e-02, 6.43000e-02, 1.39900e-02, -3.97800e-04]]) -# Reaction index: Chemkin #1083; RMG #46192 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(7508); - -# Reaction 1083 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.43200e+01, 2.65400e+00, -1.31800e-01, 1.36900e-02], - [ 1.90100e+01, 8.17700e-01, -6.66900e-02, -2.70900e-02], - [-4.40700e-01, 2.84300e-01, 4.53300e-02, -1.99000e-02], - [-1.97900e-01, 2.63500e-02, 4.31600e-02, 1.73800e-03], - [-6.94900e-02, -2.43600e-02, 1.27200e-02, 7.27000e-03], - [-3.51400e-02, -6.77900e-03, -1.92100e-03, 2.97500e-03]]) -# Reaction index: Chemkin #1084; RMG #46590 -# PDep reaction: PDepNetwork #499 -# Flux pairs: C6H8O(3457), C6H8O(7508); O2(16), O2(16); - -# Reaction 1084 -chebyshev_reaction('O2(16) + C6H8O(3457) (+ M) <=> O2(16) + C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.03300e+01, -7.76600e-06, -5.41900e-06, -3.05900e-06], - [ 3.75000e+01, 5.16900e-06, 3.60700e-06, 2.03600e-06], - [ 1.10400e-01, -1.36300e-07, -9.51000e-08, -5.36800e-08], - [-4.11900e-04, 1.88000e-08, 1.31200e-08, 7.40500e-09], - [-5.23800e-03, 1.57900e-08, 1.10200e-08, 6.21900e-09], - [-1.96400e-03, 2.88800e-09, 2.01500e-09, 1.13800e-09]]) -# Reaction index: Chemkin #1085; RMG #50281 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), R1_44(40); C6H8O(4572), C5H5O(1347); - -# Reaction 1085 -chebyshev_reaction('C6H8O(4572) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.59300e+01, 1.88100e+00, -6.74600e-02, -2.50700e-02], - [ 1.78000e+01, -2.40800e-02, -1.84300e-02, -1.07200e-02], - [-1.36500e+00, 6.86000e-02, 3.53300e-02, 1.02900e-02], - [-6.74500e-01, 3.00400e-03, 3.68300e-03, 2.79700e-03], - [-2.51200e-01, -2.24000e-02, -9.62900e-03, -8.43500e-04], - [-7.92800e-02, 8.26200e-03, 5.39200e-03, 2.59700e-03]]) -# Reaction index: Chemkin #1086; RMG #50315 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), R1_44(40); C6H8O(5069), C5H5O(1347); - -# Reaction 1086 -chebyshev_reaction('C6H8O(5069) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.14000e+01, 1.86200e+00, -7.74100e-02, -2.83300e-02], - [ 2.24300e+01, -4.02200e-02, -2.78900e-02, -1.43400e-02], - [-1.00500e+00, 7.13000e-02, 3.59100e-02, 9.81500e-03], - [-5.93100e-01, 3.20900e-03, 3.49300e-03, 2.42300e-03], - [-2.71500e-01, -2.68600e-02, -1.16200e-02, -1.19200e-03], - [-1.01100e-01, 7.66600e-03, 5.25000e-03, 2.65700e-03]]) -# Reaction index: Chemkin #1087; RMG #50349 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), R1_44(40); C6H8O(4568), C5H5O(1347); - -# Reaction 1087 -chebyshev_reaction('C6H8O(4568) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.11000e+01, 1.86200e+00, -7.72000e-02, -2.82600e-02], - [ 2.21200e+01, -3.98800e-02, -2.76900e-02, -1.42600e-02], - [-9.92300e-01, 7.12300e-02, 3.58900e-02, 9.82300e-03], - [-6.13900e-01, 3.20200e-03, 3.49600e-03, 2.43100e-03], - [-2.76700e-01, -2.67600e-02, -1.15800e-02, -1.18400e-03], - [-9.61600e-02, 7.67700e-03, 5.25200e-03, 2.65500e-03]]) -# Reaction index: Chemkin #1088; RMG #50383 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), R1_44(40); C6H8O(3458), C5H5O(1347); - -# Reaction 1088 -chebyshev_reaction('C6H8O(3458) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.18000e+01, 1.84200e+00, -8.79300e-02, -3.16400e-02], - [ 3.14700e+01, -5.92500e-02, -3.87000e-02, -1.81700e-02], - [-1.32200e+00, 7.22100e-02, 3.55700e-02, 9.09100e-03], - [-5.01400e-01, 3.07900e-03, 3.07000e-03, 1.93800e-03], - [-6.56100e-02, -3.09600e-02, -1.34100e-02, -1.48600e-03], - [ 2.17600e-02, 7.56600e-03, 5.38300e-03, 2.79800e-03]]) -# Reaction index: Chemkin #1089; RMG #50417 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), R1_44(40); C6H8O(5080), C5H5O(1347); - -# Reaction 1089 -chebyshev_reaction('C6H8O(5080) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.20000e+01, 1.82300e+00, -1.02800e-01, -4.09600e-02], - [ 2.26200e+01, -5.93000e-02, -3.88800e-02, -1.83800e-02], - [-1.11000e+00, 5.45900e-02, 2.56400e-02, 5.35000e-03], - [-6.26500e-01, -4.16200e-03, -9.45600e-04, 5.90800e-04], - [-2.77300e-01, -2.76600e-02, -1.19200e-02, -1.14800e-03], - [-1.08100e-01, 9.30800e-03, 6.24500e-03, 3.07400e-03]]) -# Reaction index: Chemkin #1090; RMG #50451 -# PDep reaction: PDepNetwork #419 -# Flux pairs: C6H8O(4569), R1_44(40); C6H8O(4569), C5H5O(1347); - -# Reaction 1090 -chebyshev_reaction('C6H8O(4569) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.66100e+01, 1.84000e+00, -8.75300e-02, -3.01300e-02], - [ 3.42100e+01, -6.23200e-02, -3.83000e-02, -1.60800e-02], - [-2.11900e+00, 5.95900e-02, 2.90700e-02, 7.41600e-03], - [-8.19200e-01, -3.06000e-02, -1.64200e-02, -5.50600e-03], - [-8.36700e-02, -7.53200e-02, -3.94400e-02, -1.18500e-02], - [ 1.19800e-01, -2.17100e-02, -1.23200e-02, -4.74600e-03]]) -# Reaction index: Chemkin #1091; RMG #50485 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), R1_44(40); C6H8O(3457), C5H5O(1347); - -# Reaction 1091 -chebyshev_reaction('C6H8O(3457) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.53400e+01, 1.92700e+00, -3.97900e-02, -1.35400e-02], - [ 2.99700e+01, -2.18500e-02, -1.80100e-02, -1.11900e-02], - [-2.74500e-01, 2.27900e-02, 1.23500e-02, 4.22700e-03], - [-1.97100e-01, 3.19700e-02, 2.04400e-02, 8.95300e-03], - [-6.81600e-02, 1.32500e-02, 6.40600e-03, 1.53800e-03], - [-4.24600e-02, -7.56400e-03, -3.81000e-03, -8.10000e-04]]) -# Reaction index: Chemkin #1092; RMG #50563 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(5930); C5H5O(1326), C6H8O(5930); - -# Reaction 1092 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.79300e+00, -1.68700e+00, -2.39200e-01, -2.93700e-02], - [ 9.22800e-01, 6.89100e-01, -1.15100e-01, 4.79400e-03], - [-1.64000e-01, 2.64700e-01, -4.41300e-02, -1.46000e-02], - [-2.84200e-01, 9.30300e-02, 2.72100e-03, 7.37500e-04], - [-1.64000e-01, 2.65600e-02, 7.10400e-03, 4.73000e-03], - [-6.66000e-02, 3.48400e-03, 4.64400e-03, 1.22600e-03]]) -# Reaction index: Chemkin #1093; RMG #51145 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H6O(1445); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1093 -reaction('H_rad(19) + C6H7O(1325) <=> H2(23) + C6H6O(1445)', [1.191692e+10, 0.568, 0.0]) -# Reaction index: Chemkin #1094; RMG #51146 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1777), C6H6O(1445); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1094 -reaction('H_rad(19) + C6H7O(1777) <=> H2(23) + C6H6O(1445)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1095; RMG #51147 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H6O(1445); H_rad(19), H2(23); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1095 -reaction('H_rad(19) + C6H7O(1786) <=> H2(23) + C6H6O(1445)', [2.169000e+13, 0.0, 4.566]) -# Reaction index: Chemkin #1096; RMG #51151 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H6O(1445); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1096 -reaction('R1_44(40) + C6H7O(1325) <=> P1_44(41) + C6H6O(1445)', [2.300000e+13, -0.32, 0.0]) -# Reaction index: Chemkin #1097; RMG #51152 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1777), C6H6O(1445); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1097 -reaction('R1_44(40) + C6H7O(1777) <=> P1_44(41) + C6H6O(1445)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1098; RMG #51153 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H6O(1445); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1098 -reaction('R1_44(40) + C6H7O(1786) <=> P1_44(41) + C6H6O(1445)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1099; RMG #18476 -# PDep reaction: PDepNetwork #180 -# Flux pairs: OH_rad(18), C8H13O2(2655); 2BF(1), C8H13O2(2655); - -# Reaction 1099 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2655) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.26100e+01, 4.40500e-01, -6.99200e-02, 5.71200e-04], - [-5.57000e-01, 7.17400e-01, -8.88600e-02, -8.28000e-03], - [-4.42600e-01, 4.04800e-01, -1.09800e-02, -1.48400e-02], - [-2.47600e-01, 1.69300e-01, 2.21600e-02, -8.75100e-03], - [-1.22500e-01, 5.68300e-02, 1.95100e-02, -1.22500e-03], - [-5.51500e-02, 1.18700e-02, 1.15500e-02, 1.04400e-03]]) -# Reaction index: Chemkin #1100; RMG #54834 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), O(26); C8H13O2(2841), C8H13O(1572); - -# Reaction 1100 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> O(26) + C8H13O(1572) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.83700e+01, 1.82500e+00, -1.08500e-01, -4.83400e-02], - [ 4.23400e+01, 4.24800e-02, 2.74600e-02, 1.30900e-02], - [-1.61100e-03, 4.20600e-02, 2.54000e-02, 1.06600e-02], - [-8.96000e-02, 3.07800e-02, 1.75300e-02, 6.43300e-03], - [-1.67200e-01, 3.44000e-02, 1.93600e-02, 6.78500e-03], - [-8.44400e-02, 7.62400e-03, 4.55200e-03, 1.90000e-03]]) -# Reaction index: Chemkin #1101; RMG #54835 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), CHCHO(145); C8H13O2(2841), C6H11O(2185); - -# Reaction 1101 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> CHCHO(145) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.97900e+01, 6.38200e-01, -2.58400e-01, 1.04500e-02], - [ 2.28800e+01, 6.79700e-01, -1.89200e-02, -3.59000e-02], - [-4.98600e-02, 2.37600e-01, 7.42300e-02, -2.04700e-02], - [-1.13300e-01, 1.19900e-01, 3.45100e-02, -3.57100e-03], - [-1.25600e-01, 7.18800e-02, 1.22600e-02, -2.32500e-03], - [-7.38900e-02, 2.24600e-02, 1.20900e-02, 2.10700e-04]]) -# Reaction index: Chemkin #1102; RMG #17068 -# PDep reaction: PDepNetwork #185 -# Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); - -# Reaction 1102 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2692) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.09300e+01, -5.82700e-04, -4.06400e-04, -2.29300e-04], - [ 2.90200e+01, -4.45100e-04, -3.10400e-04, -1.75000e-04], - [ 6.49600e-01, -1.36000e-04, -9.48200e-05, -5.34200e-05], - [ 6.59400e-02, -1.10200e-05, -7.66800e-06, -4.30500e-06], - [-1.52300e-02, 2.66100e-05, 1.85500e-05, 1.04600e-05], - [-1.31800e-02, 2.76700e-05, 1.92900e-05, 1.08700e-05]], - options='duplicate') -# Reaction index: Chemkin #1103; RMG #18482 -# PDep reaction: PDepNetwork #180 -# Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); - -# Reaction 1103 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2692) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.76500e+00, 7.35500e-01, -1.65600e-01, -1.62700e-02], - [ 2.00000e+00, 8.92200e-01, -1.70500e-02, -1.79600e-02], - [-1.04500e-01, 2.14400e-01, 5.04500e-02, -1.35400e-02], - [-2.29400e-01, 4.63300e-02, 4.36300e-02, 6.90700e-03], - [-1.22600e-01, 2.40400e-02, 1.83100e-02, 6.63500e-03], - [-2.85600e-02, 3.23800e-03, 6.63700e-03, 2.67700e-03]], - options='duplicate') -# Reaction index: Chemkin #1104; RMG #18957 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), C8H13O2(2692); - -# Reaction 1104 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> C8H13O2(2692) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.93500e+00, 6.70500e-01, -1.99100e-01, -1.37200e-02], - [ 1.20000e+01, 1.15400e+00, -1.53600e-01, 1.39700e-03], - [-4.53900e-01, 5.78900e-01, -4.49100e-02, -2.23200e-02], - [-4.05600e-01, 2.88500e-01, 1.36200e-02, -6.07300e-03], - [-2.21500e-01, 1.47200e-01, 1.22100e-02, -7.42400e-04], - [-8.90200e-02, 6.50500e-02, 7.19200e-03, -2.71300e-03]]) -# Reaction index: Chemkin #1105; RMG #19041 -# PDep reaction: PDepNetwork #183 -# Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); - -# Reaction 1105 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(2692) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.66200e+00, -2.72900e+00, -2.23100e-01, 3.72200e-03], - [ 3.74800e+00, 1.47000e+00, -1.30600e-01, -3.17800e-02], - [-8.34700e-02, 4.91200e-01, 2.51700e-02, -1.88100e-02], - [-9.93100e-02, 1.71500e-01, 3.10800e-02, -1.07100e-02], - [ 3.41800e-02, 9.82800e-02, 2.37100e-02, -7.70300e-03], - [-7.57500e-03, 4.14300e-02, 2.06700e-02, -2.46400e-03]], - options='duplicate') -# Reaction index: Chemkin #1106; RMG #55623 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), C8H13O2(2841); - -# Reaction 1106 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> C8H13O2(2841) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.37100e+00, 1.70700e+00, -2.38900e-01, -3.42400e-02], - [ 6.55000e+00, 6.75100e-01, 5.73500e-02, 7.54300e-03], - [-2.12400e-01, 2.35500e-01, -4.21200e-02, 2.00400e-02], - [-2.35700e-01, 2.09000e-01, -2.85600e-02, 1.76000e-04], - [-1.79700e-01, 1.36200e-01, -9.31400e-03, -2.03100e-03], - [-8.08800e-02, 6.09700e-02, -5.58400e-03, -4.23200e-03]]) -# Reaction index: Chemkin #1107; RMG #19455 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H12O2(3210); C8H13O2(2692), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1107 -reaction('2BF_radical_2(6) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.543]) -# Reaction index: Chemkin #1108; RMG #19461 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1108 -reaction('2BF_radical_1(4) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 0.655]) -# Reaction index: Chemkin #1109; RMG #19467 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1109 -reaction('2BF_radical_3(8) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.555]) -# Reaction index: Chemkin #1110; RMG #19473 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1110 -reaction('2BF_radical_0(2) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1111; RMG #19479 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(10), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1111 -reaction('C8H11O(10) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1112; RMG #19485 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(12), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1112 -reaction('C8H11O(12) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1113; RMG #19491 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(14), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1113 -reaction('C8H11O(14) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1114; RMG #42648 -# Template reaction: Disproportionation -# Flux pairs: hydroperoxyl(17), H2O2(28); C8H13O2(2692), C8H12O2(3210); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C - -# Reaction 1114 -reaction('hydroperoxyl(17) + C8H13O2(2692) <=> H2O2(28) + C8H12O2(3210)', [1.210000e+13, 0.0, 0.78]) -# Reaction index: Chemkin #1115; RMG #48008 -# Template reaction: Disproportionation -# Flux pairs: O2(16), hydroperoxyl(17); C8H13O2(2692), C8H12O2(3210); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1115 -reaction('O2(16) + C8H13O2(2692) <=> hydroperoxyl(17) + C8H12O2(3210)', [1.144180e+13, 0.0, 3.0]) -# Reaction index: Chemkin #1116; RMG #54379 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), C8H13O2(2692); - -# Reaction 1116 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> C8H13O2(2692) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.96500e+00, 2.39200e+00, -1.49700e-01, -2.16800e-02], - [ 1.03700e+01, 7.28200e-01, -6.44600e-02, -2.48500e-03], - [-7.47800e-01, 3.51100e-01, 1.73700e-03, -1.83400e-02], - [-5.03900e-01, 1.79200e-01, 3.68200e-02, -1.64200e-03], - [-2.98900e-01, 8.30200e-02, 2.47000e-02, 3.19200e-03], - [-1.02000e-01, 2.19500e-02, 1.08000e-02, 4.81500e-04]]) -# Reaction index: Chemkin #1117; RMG #55434 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), C8H13O2(2658); - -# Reaction 1117 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> C8H13O2(2658) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.01500e+01, -1.32200e-01, -3.33300e-01, -8.24600e-03], - [ 1.31100e+01, 1.90500e+00, -1.02800e-01, -2.75300e-02], - [-5.87500e-01, 6.00400e-01, 5.24000e-03, -1.25300e-02], - [-3.95600e-01, 2.62300e-01, 1.19100e-02, -2.10400e-03], - [-2.16500e-01, 1.63700e-01, 1.04000e-02, -2.48100e-03], - [-1.19500e-01, 7.32000e-02, 1.11500e-02, -2.44600e-03]]) -# Reaction index: Chemkin #1118; RMG #55264 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), OH_rad(18); C8H13O2(2658), C8H12O(1300); - -# Reaction 1118 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.88700e+01, 1.32700e+00, -2.77600e-01, -3.90500e-02], - [ 3.60800e+01, 3.85800e-01, 9.73100e-02, -3.23200e-02], - [-3.68700e-02, 4.30500e-02, 4.40100e-02, 1.79300e-02], - [-1.78300e-01, 6.75100e-02, 2.86200e-02, 6.19900e-03], - [-1.79100e-01, 6.52800e-02, 2.55400e-02, 2.42700e-03], - [-8.12800e-02, 1.69100e-02, 1.13600e-02, 4.64700e-03]]) -# Reaction index: Chemkin #1119; RMG #55433 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), C8H13O2(2841); - -# Reaction 1119 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> C8H13O2(2841) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.35700e+00, 7.69700e-01, -2.04600e-01, -1.21400e-02], - [ 1.17300e+01, 1.20500e+00, -1.27800e-01, -2.27800e-03], - [-4.84000e-01, 5.49200e-01, -2.57200e-02, -1.79600e-02], - [-3.47500e-01, 2.63700e-01, 1.35400e-02, -1.32700e-03], - [-2.33400e-01, 1.40100e-01, 7.79500e-03, 5.62000e-04], - [-1.18200e-01, 6.30900e-02, 4.90100e-03, -2.94900e-03]]) -# Reaction index: Chemkin #1120; RMG #55350 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), OH_rad(18); C8H13O2(2841), C8H12O(1300); - -# Reaction 1120 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.89200e+01, 1.53900e+00, -2.29400e-01, -5.92700e-02], - [ 3.62300e+01, 1.94000e-01, 8.13400e-02, 6.60100e-03], - [-9.42400e-03, 2.94700e-02, 2.11900e-02, 1.00400e-02], - [-1.64700e-01, 7.71000e-02, 3.18700e-02, 3.55000e-03], - [-1.79000e-01, 6.41600e-02, 2.82500e-02, 4.36200e-03], - [-7.67900e-02, 1.72400e-02, 9.56800e-03, 3.44400e-03]]) -# Reaction index: Chemkin #1121; RMG #55435 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), OH_rad(18); C8H13O2(2655), C8H12O(1300); - -# Reaction 1121 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.58400e+01, 1.99000e+00, -6.80700e-03, -3.78200e-03], - [ 3.61100e+01, -1.07500e-02, -7.41400e-03, -4.09100e-03], - [ 1.15500e-01, -4.40600e-03, -3.03500e-03, -1.67000e-03], - [-1.29700e-01, 1.97300e-03, 1.36700e-03, 7.60500e-04], - [-1.77100e-01, 3.96200e-03, 2.72800e-03, 1.50000e-03], - [-7.24500e-02, 2.78500e-03, 1.90800e-03, 1.03800e-03]]) -# Reaction index: Chemkin #1122; RMG #55436 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3210); - -# Reaction 1122 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.93700e+00, 1.40200e+00, -2.11100e-01, -3.01000e-02], - [ 1.64400e+01, 4.71300e-01, 1.23600e-01, -9.14400e-03], - [ 1.26800e-01, 5.40800e-02, 3.00000e-02, 8.32300e-03], - [-9.82500e-02, 1.27100e-02, 1.59300e-02, 8.50200e-03], - [-1.27100e-01, 2.35100e-02, 1.14800e-02, 4.17300e-03], - [-5.69100e-02, 2.96600e-03, 3.73900e-03, 2.14000e-03]]) -# Reaction index: Chemkin #1123; RMG #55437 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3189); - -# Reaction 1123 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.70400e+01, 8.00900e-01, -2.48100e-01, 1.75300e-02], - [ 2.66900e+01, 6.76300e-01, -2.89400e-02, -6.52100e-02], - [ 1.74100e-01, 1.76600e-01, 8.46300e-02, -2.03500e-02], - [-9.68200e-02, 9.99000e-02, 4.67000e-02, 6.84800e-03], - [-1.41500e-01, 7.66700e-02, 2.19700e-02, 4.70700e-03], - [-7.52300e-02, 2.16400e-02, 1.44700e-02, 3.57600e-03]]) -# Reaction index: Chemkin #1124; RMG #55438 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2847); - -# Reaction 1124 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54000e+01, -1.11500e+00, -3.87200e-01, -2.18100e-02], - [ 1.59900e+01, 1.91800e+00, 4.49300e-03, -2.76800e-02], - [-4.22400e-02, 3.96400e-01, 2.70800e-02, -1.28000e-02], - [-1.43500e-01, 1.72200e-01, 3.12700e-02, -1.07500e-02], - [-7.66300e-02, 1.18700e-01, 3.28900e-02, -5.19000e-03], - [-6.29000e-02, 3.95300e-02, 2.30300e-02, -4.77800e-04]]) -# Reaction index: Chemkin #1125; RMG #55439 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2871); - -# Reaction 1125 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46500e+01, -1.09500e+00, -3.88000e-01, -2.19600e-02], - [ 1.61200e+01, 1.91100e+00, 7.69800e-03, -2.75900e-02], - [ 1.33000e-02, 3.94700e-01, 2.72900e-02, -1.27900e-02], - [-1.56900e-01, 1.71400e-01, 3.18000e-02, -1.08500e-02], - [-9.56700e-02, 1.18000e-01, 3.32900e-02, -5.12800e-03], - [-7.15600e-02, 3.88700e-02, 2.31300e-02, -3.42100e-04]]) -# Reaction index: Chemkin #1126; RMG #55586 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3210); - -# Reaction 1126 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.07900e+00, 1.95800e+00, -2.65600e-02, -1.48500e-02], - [ 1.59000e+01, 6.28600e-03, 4.78200e-03, 2.82400e-03], - [-1.74000e-02, -2.13500e-03, -3.02200e-03, -7.66800e-04], - [-1.58200e-01, 1.38900e-02, 8.23600e-03, 4.33300e-03], - [-1.18900e-01, 9.89400e-03, 6.56500e-03, 3.09400e-03], - [-1.97000e-02, 1.79400e-03, 1.30400e-03, 4.73600e-04]]) -# Reaction index: Chemkin #1127; RMG #55587 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), OH_rad(18); C8H13O2(2692), C8H12O(1300); - -# Reaction 1127 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.53100e+01, 1.99400e+00, -4.39100e-03, -2.45000e-03], - [ 3.58600e+01, -5.45400e-03, -3.77000e-03, -2.08900e-03], - [-1.39000e-03, -2.17900e-03, -1.50700e-03, -8.36600e-04], - [-1.91800e-01, 1.66900e-03, 1.15400e-03, 6.39800e-04], - [-1.56700e-01, 2.50200e-03, 1.72600e-03, 9.52700e-04], - [-3.29000e-02, 1.42800e-03, 9.81200e-04, 5.37500e-04]]) -# Reaction index: Chemkin #1128; RMG #55681 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3189); - -# Reaction 1128 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.65300e+01, 8.16300e-01, -2.39100e-01, 2.20900e-02], - [ 2.64600e+01, 6.86800e-01, -2.23800e-02, -6.23900e-02], - [ 5.86600e-02, 1.74400e-01, 8.39200e-02, -2.07600e-02], - [-1.63700e-01, 9.46300e-02, 4.38300e-02, 5.62500e-03], - [-1.25900e-01, 7.23800e-02, 1.94100e-02, 3.57300e-03], - [-3.86200e-02, 2.01600e-02, 1.35300e-02, 3.18300e-03]]) -# Reaction index: Chemkin #1129; RMG #55682 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2847); - -# Reaction 1129 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.45600e+01, -6.90800e-01, -2.64300e-01, -7.40400e-03], - [ 1.53600e+01, 1.45500e+00, -9.79100e-02, -2.79400e-02], - [-7.15500e-02, 4.57900e-01, 2.13000e-02, -2.07300e-02], - [-2.04500e-01, 1.79300e-01, 3.56100e-02, -8.54800e-03], - [-7.02700e-02, 1.02500e-01, 2.80700e-02, -5.77200e-03], - [-2.55800e-02, 3.82100e-02, 2.12000e-02, -1.64200e-03]]) -# Reaction index: Chemkin #1130; RMG #55684 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2871); - -# Reaction 1130 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.38100e+01, -6.76500e-01, -2.65900e-01, -7.27000e-03], - [ 1.55000e+01, 1.45500e+00, -9.47700e-02, -2.84300e-02], - [-1.82300e-02, 4.55900e-01, 2.21800e-02, -2.04900e-02], - [-2.17900e-01, 1.78300e-01, 3.60100e-02, -8.67600e-03], - [-8.91900e-02, 1.01900e-01, 2.85000e-02, -5.74800e-03], - [-3.42400e-02, 3.76300e-02, 2.13700e-02, -1.48200e-03]]) -# Reaction index: Chemkin #1131; RMG #55241 -# PDep reaction: PDepNetwork #180 -# Flux pairs: OH_rad(18), C8H13O2(10272); 2BF(1), C8H13O2(10272); - -# Reaction 1131 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> C8H13O2(10272) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.15100e+00, 8.29100e-01, -1.66800e-01, -1.70400e-02], - [ 1.83500e+00, 9.18700e-01, 3.83400e-03, -1.89200e-02], - [-2.08900e-01, 1.63000e-01, 5.88500e-02, -9.09700e-03], - [-8.77300e-02, 1.16900e-02, 3.93900e-02, 9.55400e-03], - [ 5.24200e-03, 1.39700e-02, 1.36600e-02, 7.06200e-03], - [-6.49100e-03, 1.96400e-03, 4.16300e-03, 2.73400e-03]]) -# Reaction index: Chemkin #1132; RMG #56014 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), C8H13O2(2658); - -# Reaction 1132 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2658) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.08000e+01, -3.48900e-01, -2.89300e-01, 3.82400e-03], - [ 1.13300e+01, 2.02100e+00, -2.02800e-01, -3.30800e-02], - [-5.79200e-01, 7.95600e-01, -3.65800e-03, -2.37500e-02], - [-3.41200e-01, 3.21100e-01, 2.90800e-02, -1.52500e-02], - [-7.47200e-02, 1.64100e-01, 2.89600e-02, -8.35600e-03], - [-5.98200e-02, 6.68600e-02, 2.37700e-02, -1.28500e-03]]) -# Reaction index: Chemkin #1133; RMG #56013 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), C8H13O2(2841); - -# Reaction 1133 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2841) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.05200e+00, 6.44700e-01, -1.45200e-01, 5.01900e-03], - [ 9.68000e+00, 1.11800e+00, -2.14800e-01, -2.57600e-03], - [-2.38200e-01, 7.26600e-01, -8.27000e-02, -2.62600e-02], - [-2.67900e-01, 3.73900e-01, 9.40600e-03, -2.72000e-02], - [-1.01600e-01, 1.62000e-01, 3.35200e-02, -1.28900e-02], - [-6.05900e-02, 5.98900e-02, 2.60200e-02, -1.27400e-03]]) -# Reaction index: Chemkin #1134; RMG #56015 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), C8H13O2(2655); - -# Reaction 1134 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2655) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.14800e+00, 1.27700e+00, -2.06400e-01, 5.65500e-04], - [ 9.86100e+00, 1.45900e+00, -1.00100e-01, -2.98400e-02], - [-5.67000e-01, 5.23300e-01, 1.82500e-02, -1.39400e-02], - [-3.24700e-01, 2.02800e-01, 2.17000e-02, -7.62900e-03], - [-1.19800e-01, 1.04800e-01, 2.09600e-02, -6.56400e-03], - [-6.27500e-02, 3.69100e-02, 2.06000e-02, -2.55300e-03]]) -# Reaction index: Chemkin #1135; RMG #55998 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), C8H13O2(2692); - -# Reaction 1135 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> C8H13O2(2692) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.67900e+00, 2.30600e+00, -6.89500e-02, -6.42600e-04], - [ 7.90100e+00, 5.56100e-01, -1.07300e-01, -2.81200e-03], - [-2.79800e-01, 3.97800e-01, -5.57300e-02, -1.28000e-02], - [-2.12000e-01, 2.31600e-01, -6.77200e-03, -1.56700e-02], - [-1.29900e-01, 1.07500e-01, 1.75200e-02, -1.14200e-02], - [-6.77200e-02, 3.64800e-02, 2.11300e-02, -4.62300e-03]]) -# Reaction index: Chemkin #1136; RMG #55249 -# PDep reaction: PDepNetwork #180 -# Flux pairs: 2BF(1), C7H13O(10279); OH_rad(18), CO(108); - -# Reaction 1136 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.11100e+01, -1.15800e+00, -1.66900e-01, -1.70700e-02], - [ 2.19200e+00, 9.20100e-01, 6.59100e-03, -1.90700e-02], - [-1.38700e-01, 1.55500e-01, 5.96500e-02, -8.44800e-03], - [-6.93300e-02, 7.68500e-03, 3.85700e-02, 9.85500e-03], - [ 1.04200e-02, 1.32600e-02, 1.30300e-02, 7.06200e-03], - [-5.23700e-03, 2.13100e-03, 3.89100e-03, 2.70500e-03]]) -# Reaction index: Chemkin #1137; RMG #55297 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), CO(108); C8H13O2(2658), C7H13O(10279); - -# Reaction 1137 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.69200e+00, -1.19000e+00, -2.11900e-01, -1.33200e-02], - [ 1.21700e+01, 1.29800e+00, -1.53500e-01, -4.31800e-03], - [-5.21600e-01, 5.88000e-01, -2.96700e-02, -2.50100e-02], - [-2.74400e-01, 2.61700e-01, 2.24600e-02, -6.42800e-03], - [-1.00800e-01, 1.29800e-01, 1.62600e-02, -1.82600e-03], - [-6.75400e-02, 5.55000e-02, 1.11800e-02, -3.51700e-03]]) -# Reaction index: Chemkin #1138; RMG #55382 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), CO(108); C8H13O2(2841), C7H13O(10279); - -# Reaction 1138 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.99400e-01, -1.61900e-01, -2.13700e-01, -3.77800e-02], - [ 7.80900e+00, 6.67400e-01, 4.70900e-02, 2.18600e-02], - [-7.49300e-02, 2.18900e-01, -6.72900e-02, 1.40700e-02], - [-9.11400e-02, 2.09600e-01, -2.84900e-02, -4.04200e-03], - [-8.08700e-02, 1.34300e-01, -1.73400e-03, -3.60700e-03], - [-6.47400e-02, 5.61400e-02, 5.10200e-04, -5.44900e-03]]) -# Reaction index: Chemkin #1139; RMG #55479 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), CO(108); C8H13O2(2655), C7H13O(10279); - -# Reaction 1139 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.61100e-01, 4.97500e-01, -1.51800e-01, -2.09500e-02], - [ 1.05000e+01, 8.28300e-01, -5.11300e-02, -6.00800e-03], - [-7.57200e-01, 3.37800e-01, 1.93600e-02, -1.92300e-02], - [-3.28800e-01, 1.34100e-01, 4.47000e-02, 3.24800e-04], - [-1.56700e-01, 5.05300e-02, 2.56400e-02, 4.96500e-03], - [-7.00900e-02, 5.79000e-03, 1.03000e-02, 1.75800e-03]]) -# Reaction index: Chemkin #1140; RMG #55634 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), CO(108); C8H13O2(2692), C7H13O(10279); - -# Reaction 1140 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.38600e+00, 1.00000e+00, -1.46500e-01, -7.26300e-03], - [ 2.90300e+00, 9.05900e-01, 2.01200e-02, -3.06600e-02], - [-4.39400e-01, 9.88700e-02, 7.65400e-02, 5.75700e-03], - [-1.35000e-01, -1.90900e-02, 2.60800e-02, 1.17600e-02], - [-6.87000e-02, -2.49200e-03, 7.08700e-03, 4.99200e-03], - [-2.34300e-02, -9.51800e-03, -1.90800e-04, 2.73900e-03]]) -# Reaction index: Chemkin #1141; RMG #55996 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), CO(108); C8H13O2(10272), C7H13O(10279); - -# Reaction 1141 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> CO(108) + C7H13O(10279) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.00600e+01, 1.99200e+00, -5.68400e-03, -3.13900e-03], - [-3.24300e-01, 1.06800e-02, 7.34500e-03, 4.03200e-03], - [-5.61200e-02, -3.68900e-03, -2.51100e-03, -1.35100e-03], - [-1.35600e-02, 6.72700e-04, 4.43700e-04, 2.23100e-04], - [-4.98000e-03, -3.34400e-05, -1.58100e-05, -1.08400e-06], - [-1.76300e-03, 5.81500e-07, -8.84600e-07, -1.78800e-06]]) -# Reaction index: Chemkin #1142; RMG #56016 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), OH_rad(18); C8H13O2(10272), C8H12O(1300); - -# Reaction 1142 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> OH_rad(18) + C8H12O(1300) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.34900e+01, 1.59700e+00, -2.04900e-01, -5.64400e-02], - [ 3.23600e+01, 2.92800e-01, 1.24100e-01, 1.28200e-02], - [-1.77000e-01, 7.73800e-03, 1.97600e-02, 1.73000e-02], - [-5.30300e-02, 3.14400e-02, 1.60100e-02, 5.27300e-03], - [-7.22000e-03, 3.92800e-02, 1.90000e-02, 4.15200e-03], - [-9.21800e-03, 9.21700e-03, 6.43800e-03, 3.16900e-03]]) -# Reaction index: Chemkin #1143; RMG #56017 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3210); - -# Reaction 1143 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(3210) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.96800e+00, 5.95700e-01, -1.18700e-01, 2.74900e-03], - [ 1.46200e+01, 8.76900e-01, -1.07700e-01, -1.90100e-02], - [ 2.89800e-02, 3.47700e-01, 4.79600e-02, -3.22700e-02], - [-4.42700e-02, 7.05700e-02, 7.21600e-02, -7.79100e-03], - [ 3.42100e-02, 1.46200e-02, 3.03200e-02, 1.00100e-02], - [ 4.28100e-03, 6.24200e-03, 6.76100e-03, 8.59300e-03]]) -# Reaction index: Chemkin #1144; RMG #56018 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3189); - -# Reaction 1144 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(3189) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.54600e+01, 7.01800e-03, -4.67400e-01, 2.49800e-02], - [ 2.35100e+01, 1.41600e+00, 8.51600e-02, -1.19700e-01], - [-6.91800e-02, 2.33000e-01, 1.72600e-01, 3.66500e-03], - [-3.85500e-02, 8.67100e-02, 5.88000e-02, 2.37000e-02], - [ 1.79200e-02, 9.18700e-02, 2.12800e-02, 3.70700e-03], - [-1.91600e-02, 2.25900e-02, 1.61800e-02, 3.27800e-03]]) -# Reaction index: Chemkin #1145; RMG #56019 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2847); - -# Reaction 1145 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(2847) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.55700e+01, -1.57400e+00, -3.61400e-01, -7.53600e-03], - [ 1.42900e+01, 2.18900e+00, -1.15000e-01, -3.71300e-02], - [-2.14200e-01, 6.42400e-01, 5.29100e-02, -3.35100e-02], - [-1.38100e-01, 1.97500e-01, 8.39100e-02, -2.19000e-02], - [ 6.92500e-02, 9.18700e-02, 5.50400e-02, 1.50400e-03], - [-2.25800e-03, 2.88000e-02, 2.35600e-02, 7.71400e-03]]) -# Reaction index: Chemkin #1146; RMG #56021 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2871); - -# Reaction 1146 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> H_rad(19) + C8H12O2(2871) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.48000e+01, -1.56000e+00, -3.62000e-01, -7.74900e-03], - [ 1.44200e+01, 2.18900e+00, -1.12800e-01, -3.69800e-02], - [-1.61100e-01, 6.41000e-01, 5.41200e-02, -3.37600e-02], - [-1.51500e-01, 1.95300e-01, 8.50900e-02, -2.17700e-02], - [ 5.03900e-02, 9.06000e-02, 5.51700e-02, 1.91400e-03], - [-1.10300e-02, 2.82300e-02, 2.33100e-02, 7.88500e-03]]) -# Reaction index: Chemkin #1147; RMG #19577 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), CO(108); C8H12O2(3210), C7H12O(3335); - -# Reaction 1147 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.72700e+01, 1.52600e-01, -2.77500e-02, 5.84700e-04], - [ 2.33300e+01, 2.87600e-01, -5.03900e-02, 4.72200e-04], - [-1.94600e-01, 2.40300e-01, -3.70900e-02, -1.17100e-03], - [-1.84500e-01, 1.77000e-01, -2.05900e-02, -2.73900e-03], - [-1.31500e-01, 1.13600e-01, -6.22400e-03, -3.34000e-03], - [-8.34100e-02, 6.22600e-02, 2.74000e-03, -2.74300e-03]]) -# Reaction index: Chemkin #1148; RMG #20917 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), CO(108); C8H12O2(2847), C7H12O(3335); - -# Reaction 1148 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42100e+01, -1.19900e+00, -2.62600e-01, -1.56100e-02], - [ 2.61600e+01, 1.07500e+00, 3.34000e-02, -1.84300e-02], - [-6.10200e-01, 3.04300e-01, 5.85400e-02, -1.05800e-02], - [-6.49900e-01, 1.20700e-01, 2.02300e-02, 1.85000e-02], - [-3.44700e-01, 5.82800e-02, -5.30500e-03, 1.08400e-02], - [-1.02100e-01, 1.40000e-02, -5.56000e-03, 1.46700e-04]]) -# Reaction index: Chemkin #1149; RMG #21025 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), CO(108); C8H12O2(2871), C7H12O(3335); - -# Reaction 1149 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.29800e+01, -8.84900e-01, -1.68600e-01, 2.58300e-02], - [ 2.58600e+01, 1.15600e+00, -6.35200e-02, -5.50500e-02], - [-2.23900e-01, 4.75400e-01, 4.90100e-02, -1.33400e-02], - [-4.55500e-01, 1.83900e-01, 9.84700e-04, 1.76100e-02], - [-2.45500e-01, 6.61100e-02, -1.95000e-02, 8.19000e-03], - [-5.82700e-02, 1.08300e-02, -4.32100e-03, -3.98500e-04]]) -# Reaction index: Chemkin #1150; RMG #22653 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), CO(108); C8H12O2(3189), C7H12O(3335); - -# Reaction 1150 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31000e+01, 2.17300e-01, -4.97000e-02, -5.07200e-03], - [ 1.29900e+01, 4.75600e-01, -4.60800e-02, 5.49500e-03], - [-1.97300e-02, 3.40500e-01, -4.58700e-02, -4.50900e-03], - [-3.19100e-01, 2.33300e-01, -1.47300e-02, -5.46800e-03], - [-1.87900e-01, 1.26500e-01, 5.25800e-03, -4.35000e-03], - [-4.98900e-02, 5.05200e-02, 1.22900e-02, -2.57200e-03]]) -# Reaction index: Chemkin #1151; RMG #22933 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), CO(108); C8H12O2(3601), C7H12O(3335); - -# Reaction 1151 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.79200e+01, 1.72200e-01, -4.69900e-02, -5.21600e-03], - [ 1.76300e+01, 4.03200e-01, -3.86800e-02, 6.46900e-03], - [ 1.19900e-01, 2.90300e-01, -4.43000e-02, -2.98600e-03], - [-3.70000e-01, 2.09900e-01, -1.89600e-02, -4.54600e-03], - [-2.76000e-01, 1.25000e-01, -8.29100e-04, -3.95300e-03], - [-8.36200e-02, 5.93000e-02, 7.47400e-03, -2.83900e-03]]) -# Reaction index: Chemkin #1152; RMG #24397 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), CO(108); C8H12O2(3525), C7H12O(3335); - -# Reaction 1152 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.45400e+01, -1.74100e+00, -3.82600e-01, 2.61900e-02], - [ 2.64100e+01, 1.77100e+00, 4.89400e-02, -9.96500e-02], - [-2.53300e-01, 4.09300e-01, 1.15200e-01, 1.20400e-02], - [-2.99600e-01, 4.36700e-02, -1.05000e-02, 3.50800e-02], - [-1.54000e-01, 2.21500e-02, -3.58600e-02, 6.23500e-03], - [-9.22000e-02, 1.95000e-02, -2.99200e-03, -3.30700e-03]]) -# Reaction index: Chemkin #1153; RMG #25654 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), CO(108); C8H12O2(4192), C7H12O(3335); - -# Reaction 1153 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.79000e+01, -2.10100e+00, -4.85000e-01, 1.95300e-02], - [ 2.62100e+01, 1.57000e+00, 3.45500e-02, -7.18100e-02], - [-3.43500e-01, 2.50100e-01, 7.40300e-02, -1.02000e-03], - [-4.73600e-01, -1.71200e-02, 1.36100e-02, 2.68600e-02], - [-2.42600e-01, 3.56400e-02, -1.68000e-02, 6.89000e-03], - [-9.38800e-02, 7.47500e-02, -2.88100e-03, -5.53100e-03]]) -# Reaction index: Chemkin #1154; RMG #56297 -# Template reaction: Disproportionation -# Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1154 -reaction('O2(16) + C7H13O(10279) <=> hydroperoxyl(17) + C7H12O(3335)', [1.144180e+13, 0.0, 2.303]) -# Reaction index: Chemkin #1155; RMG #56307 -# PDep reaction: PDepNetwork #740 -# Flux pairs: C7H13O(10279), H_rad(19); C7H13O(10279), C7H12O(3335); - -# Reaction 1155 -chebyshev_reaction('C7H13O(10279) (+ M) <=> H_rad(19) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.76000e+00, 3.14300e-01, -8.77600e-02, 8.39500e-03], - [ 1.52100e+01, 5.27700e-01, -1.30500e-01, 4.12100e-03], - [-2.41500e-01, 3.19500e-01, -4.63700e-02, -1.43400e-02], - [-1.46400e-01, 1.46400e-01, 8.15700e-03, -1.81400e-02], - [-7.54800e-02, 6.17000e-02, 1.84900e-02, -9.84800e-03], - [-4.79000e-02, 3.40800e-02, 1.00800e-02, -2.07600e-03]]) -# Reaction index: Chemkin #1156; RMG #56508 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C7H12O(3335); C7H13O(10279), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1156 -reaction('C7H13O(10279) + 2BF_radical_2(6) <=> C7H12O(3335) + 2BF(1)', [2.855610e+13, -0.375, 0.406]) -# Reaction index: Chemkin #1157; RMG #56512 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1157 -reaction('C7H13O(10279) + 2BF_radical_1(4) <=> C7H12O(3335) + 2BF(1)', [2.855610e+13, -0.375, 0.503]) -# Reaction index: Chemkin #1158; RMG #56516 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1158 -reaction('C7H13O(10279) + 2BF_radical_3(8) <=> C7H12O(3335) + 2BF(1)', [2.855610e+13, -0.375, 2.223]) -# Reaction index: Chemkin #1159; RMG #56520 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1159 -reaction('C7H13O(10279) + 2BF_radical_0(2) <=> C7H12O(3335) + 2BF(1)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1160; RMG #56524 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1160 -reaction('C7H13O(10279) + C8H11O(10) <=> C7H12O(3335) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1161; RMG #56528 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1161 -reaction('C7H13O(10279) + C8H11O(12) <=> C7H12O(3335) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1162; RMG #56532 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1162 -reaction('C7H13O(10279) + C8H11O(14) <=> C7H12O(3335) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1163; RMG #56841 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), C8H10O(1374); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1163 -reaction('H_rad(19) + 2BF_radical_0(2) <=> H2(23) + C8H10O(1374)', [3.620000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #1164; RMG #56845 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1374); H_rad(19), H2(23); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1164 -reaction('H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1374)', [2.169000e+13, 0.0, 2.613]) -# Reaction index: Chemkin #1165; RMG #56847 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1397); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1165 -reaction('H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1397)', [3.620000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #1166; RMG #56848 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1397); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1166 -reaction('H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1397)', [3.620000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #1167; RMG #56890 -# Template reaction: Disproportionation -# Flux pairs: hydroperoxyl(17), H2O2(28); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C - -# Reaction 1167 -reaction('hydroperoxyl(17) + C7H13O(10279) <=> H2O2(28) + C7H12O(3335)', [1.210000e+13, 0.0, 0.592]) -# Reaction index: Chemkin #1168; RMG #57183 -# PDep reaction: PDepNetwork #760 -# Flux pairs: CO(108), C8H12O2(3461); C7H12O(3335), C8H12O2(3461); - -# Reaction 1168 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.45600e+01, -5.48300e-02, -1.49000e-01, -4.85100e-02], - [ 2.52700e+01, 4.92000e-01, 7.98400e-02, 5.47700e-02], - [-6.34200e-02, 1.76100e-01, -5.46700e-02, -1.97300e-03], - [-4.77200e-01, 1.66000e-01, -1.19300e-02, -1.66800e-03], - [-2.62500e-01, 1.04100e-01, 1.40000e-03, -2.23800e-03], - [-6.10500e-02, 4.77300e-02, 6.27500e-04, -4.45300e-03]]) -# Reaction index: Chemkin #1169; RMG #57186 -# PDep reaction: PDepNetwork #760 -# Flux pairs: CO(108), C8H12O2(3585); C7H12O(3335), C8H12O2(3585); - -# Reaction 1169 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.52900e+01, -5.14700e-01, -2.74300e-01, -9.23800e-03], - [ 2.69200e+01, 1.18300e+00, 9.86500e-02, -2.48100e-02], - [ 2.32700e-01, 2.65100e-01, 6.70400e-03, 2.71700e-02], - [-4.57400e-01, 9.83100e-02, -3.26700e-02, 1.27000e-02], - [-2.71700e-01, 7.69700e-02, -9.24700e-03, -1.11700e-02], - [-7.27000e-02, 4.87500e-02, 1.85600e-02, -7.47700e-03]]) -# Reaction index: Chemkin #1170; RMG #57187 -# PDep reaction: PDepNetwork #760 -# Flux pairs: C7H12O(3335), 2BF_radical_3(8); CO(108), OH_rad(18); - -# Reaction 1170 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.59000e+01, -1.67600e+00, -6.06400e-02, -6.93700e-03], - [ 2.88300e+01, 6.53000e-01, -5.61300e-02, 6.40600e-03], - [ 6.24000e-01, 4.30200e-01, -4.41700e-02, -1.06500e-02], - [-2.30800e-01, 2.47300e-01, 6.67700e-03, -7.06100e-03], - [-1.62400e-01, 8.90500e-02, 2.41900e-02, -4.85800e-03], - [-2.71600e-02, 8.18500e-03, 2.19800e-02, -4.66200e-04]]) -# Reaction index: Chemkin #1171; RMG #57188 -# PDep reaction: PDepNetwork #760 -# Flux pairs: C7H12O(3335), C8H11O(14); CO(108), OH_rad(18); - -# Reaction 1171 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.83000e+01, -1.62600e+00, -1.03000e-01, -1.38700e-02], - [ 3.53700e+01, 7.84400e-01, -5.31900e-02, 1.89100e-02], - [-4.61300e-01, 4.11500e-01, -2.81100e-02, -1.87300e-02], - [-3.60500e-01, 1.67900e-01, 3.47100e-02, -1.34800e-02], - [-1.73300e-01, 3.22700e-02, 3.83600e-02, -2.30600e-03], - [-1.67000e-02, -4.94600e-03, 1.45600e-02, 3.76500e-03]]) -# Reaction index: Chemkin #1172; RMG #58127 -# PDep reaction: PDepNetwork #630 -# Flux pairs: C6H8O(3457), 2BF_radical_1(4); C3H6(177), R1_44(40); - -# Reaction 1172 -chebyshev_reaction('C3H6(177) + C6H8O(3457) (+ M) <=> R1_44(40) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.29200e+01, -5.07600e-01, -2.07000e-01, -2.46100e-02], - [ 1.79600e+01, 5.30000e-01, 1.91700e-01, 3.10800e-03], - [-1.24600e-01, 6.29800e-02, 5.24900e-02, 2.54100e-02], - [-1.04300e-01, -5.75000e-02, -1.74500e-02, 5.34000e-03], - [ 6.85000e-03, -3.65100e-02, -2.05500e-02, -6.08500e-03], - [ 2.28900e-02, -3.66000e-03, -5.59400e-03, -4.64500e-03]]) -# Reaction index: Chemkin #1173; RMG #58846 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(1423); - -# Reaction 1173 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.93900e+00, 2.93200e+00, -2.52900e-01, 2.71900e-02], - [-1.33100e+00, 5.24700e-01, 5.17500e-02, -4.44200e-02], - [-6.26500e-01, 1.23900e-01, 6.95700e-02, 4.61100e-03], - [-3.81400e-01, 4.97600e-02, 2.90300e-02, 9.17900e-03], - [-2.52300e-01, 4.95200e-02, 8.45400e-03, -2.50400e-04], - [-1.50700e-01, 3.35100e-02, 3.41600e-03, -3.04500e-03]]) -# Reaction index: Chemkin #1174; RMG #58913 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(4707); - -# Reaction 1174 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4707) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.17900e+00, 2.77700e+00, -3.41800e-01, -1.23300e-02], - [-8.74300e-01, 5.67700e-01, 8.31000e-02, -2.80400e-02], - [-5.73700e-01, 1.00900e-01, 5.59700e-02, 3.71500e-04], - [-4.40700e-01, 5.78100e-02, 3.19500e-02, 9.35100e-03], - [-2.82500e-01, 6.30900e-02, 1.56300e-02, 2.32400e-03], - [-1.39600e-01, 4.09300e-02, 7.36400e-03, -1.53100e-03]]) -# Reaction index: Chemkin #1175; RMG #58914 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(4800); - -# Reaction 1175 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4800) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.93300e+00, 2.91700e+00, -3.24900e-01, -2.22100e-02], - [-1.03300e+00, 7.10200e-01, 1.23500e-01, -3.12100e-02], - [-7.38600e-01, 1.20600e-01, 7.53500e-02, 9.64300e-03], - [-4.43000e-01, 3.65900e-02, 3.17100e-02, 1.45600e-02], - [-2.08500e-01, 4.13700e-02, 1.05900e-02, 1.94300e-03], - [-8.38800e-02, 2.64600e-02, 4.25200e-03, -2.61000e-03]]) -# Reaction index: Chemkin #1176; RMG #58915 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(4797); - -# Reaction 1176 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4797) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.34400e+00, 2.86300e+00, -3.32000e-01, -1.84800e-02], - [ 6.28700e-02, 6.60600e-01, 1.06800e-01, -3.07900e-02], - [-5.31500e-01, 1.18900e-01, 6.84400e-02, 5.39200e-03], - [-5.08300e-01, 4.77700e-02, 3.31500e-02, 1.26100e-02], - [-2.50000e-01, 5.08100e-02, 1.34300e-02, 2.32800e-03], - [-8.22000e-02, 3.25700e-02, 5.75500e-03, -2.20500e-03]]) -# Reaction index: Chemkin #1177; RMG #58845 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(1844); - -# Reaction 1177 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(1844) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.05600e+00, 2.84400e+00, -1.34400e-01, 2.11700e-02], - [-3.60900e-01, 9.44400e-01, 3.53800e-03, -3.26900e-02], - [-9.61500e-01, 2.32200e-01, 8.36900e-02, -1.02300e-02], - [-3.85900e-01, -4.85100e-02, 3.30200e-02, 1.14600e-02], - [-1.08500e-01, -5.73900e-02, -8.10200e-03, 6.69100e-03], - [-2.61600e-02, -8.24000e-03, -1.11600e-02, -1.31700e-03]]) -# Reaction index: Chemkin #1178; RMG #58917 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(4796); - -# Reaction 1178 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(4796) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.49000e+00, 1.28500e+00, -4.47800e-01, 7.72500e-03], - [-9.38500e-01, 1.15900e+00, 1.93500e-02, -2.41000e-02], - [-8.07900e-01, 2.66300e-01, 7.63600e-02, -2.45200e-03], - [-4.61800e-01, 2.79800e-02, 6.18500e-02, 6.93200e-03], - [-2.05100e-01, 1.26800e-02, 2.62100e-02, 2.30100e-03], - [-8.85800e-02, 2.60900e-02, 2.97600e-03, -5.70700e-04]]) -# Reaction index: Chemkin #1179; RMG #58267 -# PDep reaction: PDepNetwork #291 -# Flux pairs: C7H8O(4707), C7H8O(3872); - -# Reaction 1179 -chebyshev_reaction('C7H8O(4707) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.69200e+01, 3.66500e+00, -2.04700e-01, -8.86400e-02], - [ 2.68600e+01, 1.46900e-01, 8.64600e-02, 3.39100e-02], - [-2.28500e+00, 1.24900e-01, 7.09800e-02, 2.63200e-02], - [-6.12000e-01, -2.28400e-02, -1.15400e-02, -2.53500e-03], - [-4.12300e-01, -2.95600e-03, -5.57400e-04, 4.26200e-04], - [-2.62100e-01, 9.57200e-03, 6.99200e-03, 3.74300e-03]]) -# Reaction index: Chemkin #1180; RMG #58362 -# PDep reaction: PDepNetwork #292 -# Flux pairs: C7H8O(4800), C7H8O(3872); - -# Reaction 1180 -chebyshev_reaction('C7H8O(4800) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42600e+01, 3.74000e+00, -1.62200e-01, -7.31300e-02], - [ 1.47300e+01, 1.78700e-01, 1.06400e-01, 4.30500e-02], - [-2.48300e+00, 6.03700e-02, 3.76900e-02, 1.72400e-02], - [-5.05100e-01, -4.16800e-02, -2.22700e-02, -6.49200e-03], - [-3.50500e-01, 1.53900e-02, 7.37700e-03, 1.23600e-03], - [-1.83500e-01, 9.96200e-03, 6.61400e-03, 3.19000e-03]]) -# Reaction index: Chemkin #1181; RMG #58457 -# PDep reaction: PDepNetwork #293 -# Flux pairs: C7H8O(4797), C7H8O(3872); - -# Reaction 1181 -chebyshev_reaction('C7H8O(4797) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.74600e+01, 3.72900e+00, -1.68400e-01, -7.56300e-02], - [ 1.75900e+01, 1.79500e-01, 1.06500e-01, 4.26800e-02], - [-2.24000e+00, 6.47300e-02, 4.01900e-02, 1.81800e-02], - [-6.00500e-01, -4.45900e-02, -2.38200e-02, -6.94300e-03], - [-3.64100e-01, 1.58300e-02, 7.50000e-03, 1.14100e-03], - [-1.83900e-01, 1.16200e-02, 7.61900e-03, 3.60300e-03]]) -# Reaction index: Chemkin #1182; RMG #58563 -# PDep reaction: PDepNetwork #468 -# Flux pairs: C7H8O(4796), C7H8O(3872); - -# Reaction 1182 -chebyshev_reaction('C7H8O(4796) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.89600e+01, 3.20100e+00, -4.09300e-01, -1.24300e-01], - [ 2.85900e+01, -1.64200e-01, -4.72200e-02, 9.99700e-03], - [-2.31600e+00, 3.31600e-01, 1.56800e-01, 3.44200e-02], - [-5.18500e-01, 6.22800e-02, 1.97500e-02, -4.52000e-04], - [-2.84400e-01, -3.98600e-02, -1.31200e-02, 1.29500e-03], - [-1.70100e-01, -1.53700e-02, 3.13600e-03, 6.84000e-03]]) -# Reaction index: Chemkin #1183; RMG #58916 -# PDep reaction: PDepNetwork #766 -# Flux pairs: C7H8O(4713), C7H8O(3872); - -# Reaction 1183 -chebyshev_reaction('C7H8O(4713) (+ M) <=> C7H8O(3872) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41000e+01, 3.93600e+00, -3.95100e-02, -1.75100e-02], - [ 5.35500e+00, 7.31300e-02, 4.48700e-02, 1.96400e-02], - [-1.21500e+00, 1.78800e-03, 4.25900e-04, -4.70700e-04], - [-3.37200e-01, -1.89200e-02, -1.00400e-02, -2.92900e-03], - [-1.88800e-01, 3.89400e-03, 1.27200e-03, -4.24900e-04], - [-1.20700e-01, 3.45200e-03, 2.09200e-03, 8.37500e-04]]) -# Reaction index: Chemkin #1184; RMG #60107 -# PDep reaction: PDepNetwork #593 -# Flux pairs: C6H8O(3458), 2BF_radical_1(4); C3H6(177), R1_44(40); - -# Reaction 1184 -chebyshev_reaction('C3H6(177) + C6H8O(3458) (+ M) <=> R1_44(40) + 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.68000e+01, -4.05300e-01, -2.02400e-01, -5.17000e-02], - [ 2.12100e+01, 3.27000e-01, 1.45600e-01, 2.16100e-02], - [-1.77200e-01, 8.64500e-02, 5.47500e-02, 2.28200e-02], - [-2.37600e-01, 1.18300e-02, 1.20200e-02, 9.00800e-03], - [-1.20300e-01, -9.61000e-03, -3.70600e-03, 5.86100e-04], - [-3.91800e-02, -1.05000e-02, -6.04300e-03, -2.07100e-03]]) -# Reaction index: Chemkin #1185; RMG #61116 -# PDep reaction: PDepNetwork #67 -# Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); - -# Reaction 1185 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46800e+01, -1.00200e-01, -6.41400e-02, -3.04500e-02], - [ 1.82100e+01, 8.37700e-02, 5.23600e-02, 2.35400e-02], - [ 6.78600e-01, 1.79000e-02, 1.18800e-02, 6.06400e-03], - [ 1.43700e-01, -4.42200e-03, -2.25800e-03, -4.85000e-04], - [ 2.44900e-02, -3.00100e-03, -1.86800e-03, -8.21800e-04], - [ 4.33600e-03, -7.00800e-04, -5.33600e-04, -3.34500e-04]], - options='duplicate') -# Reaction index: Chemkin #1186; RMG #61168 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), CH2CO(107); C8H13O2(2841), C6H11O(2185); - -# Reaction 1186 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> CH2CO(107) + C6H11O(2185) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.42700e+00, 2.35800e-02, -2.36800e-01, -4.96900e-02], - [ 1.33700e+01, 7.13600e-01, -1.63400e-02, 3.52700e-02], - [ 1.80000e-01, 4.34600e-01, -1.20200e-03, 2.84900e-03], - [-1.25800e-01, 1.96700e-01, 3.55500e-03, -1.18800e-02], - [-1.24600e-01, 6.93700e-02, 1.29900e-03, -1.23500e-02], - [-6.84800e-02, 2.91200e-02, 7.79000e-03, -6.72400e-03]]) -# Reaction index: Chemkin #1187; RMG #61224 -# PDep reaction: PDepNetwork #57 -# Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); - -# Reaction 1187 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.09500e+01, -4.46100e-02, -2.83100e-02, -1.32300e-02], - [ 1.54100e+01, 4.51900e-02, 2.77600e-02, 1.20300e-02], - [-3.98800e-01, 3.31200e-03, 3.11900e-03, 2.45500e-03], - [-4.64900e-03, -9.79900e-03, -6.62000e-03, -3.46800e-03], - [ 1.30100e-01, -6.34200e-03, -4.19100e-03, -2.13500e-03], - [ 1.07100e-01, 3.95800e-03, 2.44000e-03, 1.05700e-03]], - options='duplicate') -# Reaction index: Chemkin #1188; RMG #61283 -# PDep reaction: PDepNetwork #64 -# Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); - -# Reaction 1188 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31800e+01, -8.03600e-06, -5.60700e-06, -3.16600e-06], - [ 1.35100e+01, 5.36700e-06, 3.74500e-06, 2.11400e-06], - [ 1.02800e+00, -1.45400e-07, -1.01400e-07, -5.72600e-08], - [ 2.45100e-01, 1.83100e-08, 1.27800e-08, 7.21300e-09], - [ 5.11800e-02, 1.66000e-08, 1.15800e-08, 6.53900e-09], - [ 1.19000e-02, 3.18900e-09, 2.22500e-09, 1.25600e-09]], - options='duplicate') -# Reaction index: Chemkin #1189; RMG #61527 -# PDep reaction: PDepNetwork #742 -# Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); - -# Reaction 1189 -chebyshev_reaction('O2(16) + C7H13O(10279) (+ M) <=> hydroperoxyl(17) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.76400e+00, -3.19100e-01, -1.55400e-01, -4.08400e-02], - [ 4.06400e+00, 3.17100e-01, 1.31500e-01, 1.55800e-02], - [ 1.57400e-01, -5.71800e-02, -9.66300e-03, 1.05700e-02], - [ 6.36400e-02, 1.51900e-02, 3.86900e-03, -5.04500e-04], - [ 2.49000e-02, 2.21500e-02, 1.21400e-02, 3.76600e-03], - [ 2.06100e-03, 7.66900e-04, 1.97900e-03, 1.90300e-03]]) -# Reaction index: Chemkin #1190; RMG #11 -# Library reaction: primaryH2O2 -# Flux pairs: H2O(27), H_rad(19); H2O(27), OH_rad(18); - -# Reaction 1190 -three_body_reaction('H2O(27) + M <=> H_rad(19) + OH_rad(18) + M', [6.060000e+27, -3.312, 120.77], - efficiencies='CO(108):1.9 H2(23):3.0 H2O(27):0.0 N2:2.0 O2(16):0.0') -# Reaction index: Chemkin #1191; RMG #12 -# Library reaction: primaryH2O2 -# Flux pairs: H2O(27), H2O(27); H2O(27), H_rad(19); H2O(27), OH_rad(18); - -# Reaction 1191 -reaction('H2O(27) + H2O(27) <=> H_rad(19) + OH_rad(18) + H2O(27)', [1.000000e+26, -2.44, 120.16]) -# Reaction index: Chemkin #1192; RMG #13 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), O2(16); H_rad(19), H2O(27); OH_rad(18), H2O(27); - -# Reaction 1192 -reaction('O2(16) + H_rad(19) + OH_rad(18) <=> O2(16) + H2O(27)', [2.560000e+22, -1.835, 0.8]) -# Reaction index: Chemkin #1193; RMG #16 -# Library reaction: primaryH2O2 -# Flux pairs: OH_rad(18), H2O(27); OH_rad(18), O(26); - -# Reaction 1193 -reaction('OH_rad(18) + OH_rad(18) <=> O(26) + H2O(27)', [2.668000e+06, 1.82, -1.647]) -# Reaction index: Chemkin #1194; RMG #17 -# Library reaction: primaryH2O2 -# Flux pairs: hydroperoxyl(17), O2(16); OH_rad(18), H2O(27); - -# Reaction 1194 -reaction('OH_rad(18) + hydroperoxyl(17) <=> O2(16) + H2O(27)', [2.140000e+06, 1.65, 2.18]) -# Reaction index: Chemkin #1195; RMG #21 -# Library reaction: primaryH2O2 -# Flux pairs: H2O(27), hydroperoxyl(17); O(26), H_rad(19); - -# Reaction 1195 -reaction('O(26) + H2O(27) <=> H_rad(19) + hydroperoxyl(17)', [2.200000e+08, 2.0, 61.6]) -# Reaction index: Chemkin #1196; RMG #22 -# Library reaction: primaryH2O2 -# Flux pairs: H2O(27), hydroperoxyl(17); OH_rad(18), H2(23); - -# Reaction 1196 -reaction('OH_rad(18) + H2O(27) <=> hydroperoxyl(17) + H2(23)', [7.900000e+09, 0.43, 71.7]) -# Reaction index: Chemkin #1197; RMG #25 -# Library reaction: primaryH2O2 -# Flux pairs: H2O2(28), H2O(27); H_rad(19), OH_rad(18); - -# Reaction 1197 -reaction('H_rad(19) + H2O2(28) <=> OH_rad(18) + H2O(27)', [2.030000e+07, 2.02, 2.62]) -# Reaction index: Chemkin #1198; RMG #27 -# Library reaction: primaryH2O2 - -# Reaction 1198 -reaction('OH_rad(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27)', [1.740000e+12, 0.0, 0.318], - options='duplicate') -# Reaction index: Chemkin #1199; RMG #27 -# Library reaction: primaryH2O2 - -# Reaction 1199 -reaction('OH_rad(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27)', [7.590000e+13, 0.0, 7.269], - options='duplicate') -# Reaction index: Chemkin #1200; RMG #29 -# Library reaction: primaryH2O2 -# Flux pairs: OH_rad(18), H2O(27); H2(23), H_rad(19); - -# Reaction 1200 -reaction('OH_rad(18) + H2(23) <=> H_rad(19) + H2O(27)', [2.140000e+08, 1.52, 3.45]) -# Reaction index: Chemkin #1201; RMG #46 -# Library reaction: primaryH2O2 -# Flux pairs: O2(16), H2O(27); H2(23), O(26); - -# Reaction 1201 -reaction('O2(16) + H2(23) <=> O(26) + H2O(27)', [3.000000e+13, 0.0, 69.545]) -# Reaction index: Chemkin #1202; RMG #50 -# Library reaction: primaryH2O2 -# Flux pairs: H2O2(28), O2(16); O(26), H2O(27); - -# Reaction 1202 -reaction('O(26) + H2O2(28) <=> O2(16) + H2O(27)', [8.430000e+11, 0.0, 3.97]) -# Reaction index: Chemkin #1203; RMG #52 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), 2BF_radical_0(2); OH_rad(18), H2O(27); - -# Reaction 1203 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_0(2)', [2.917730e+00, 3.45, 2.293]) -# Reaction index: Chemkin #1204; RMG #58 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), C8H11O(10); OH_rad(18), H2O(27); - -# Reaction 1204 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + C8H11O(10)', [1.264830e+01, 3.646, 4.612]) -# Reaction index: Chemkin #1205; RMG #60 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), C8H11O(12); OH_rad(18), H2O(27); - -# Reaction 1205 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + C8H11O(12)', [3.943120e+00, 3.756, 4.509]) -# Reaction index: Chemkin #1206; RMG #62 -# Library reaction: 2BF_H_Abstraction -# Flux pairs: 2BF(1), C8H11O(14); OH_rad(18), H2O(27); - -# Reaction 1206 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + C8H11O(14)', [1.440600e+01, 3.778, 5.859]) -# Reaction index: Chemkin #1207; RMG #166 -# Library reaction: C2H4+O_Klipp2017 -# Flux pairs: C2H4(103), hcch(101); O(26), H2O(27); - -# Reaction 1207 -reaction('O(26) + C2H4(103) <=> H2O(27) + hcch(101)', [1.000000e+07, 0.0, 0.0]) -# Reaction index: Chemkin #1208; RMG #244 -# Library reaction: CurranPentane -# Flux pairs: P1_44(41), R1_44(40); OH_rad(18), H2O(27); - -# Reaction 1208 -reaction('OH_rad(18) + P1_44(41) <=> H2O(27) + R1_44(40)', [5.830000e+04, 2.6, 2.19]) -# Reaction index: Chemkin #1209; RMG #658 -# Library reaction: CurranPentane -# Flux pairs: IC3H7(176), C3H6(177); OH_rad(18), H2O(27); - -# Reaction 1209 -reaction('OH_rad(18) + IC3H7(176) <=> H2O(27) + C3H6(177)', [2.410000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1210; RMG #3273 -# Library reaction: FFCM1(-) -# Flux pairs: CH2CHO(73), CH2CO(107); OH_rad(18), H2O(27); - -# Reaction 1210 -reaction('OH_rad(18) + CH2CHO(73) <=> H2O(27) + CH2CO(107)', [1.200000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1211; RMG #3278 -# Library reaction: FFCM1(-) -# Flux pairs: CH3CO(104), CH2CO(107); OH_rad(18), H2O(27); - -# Reaction 1211 -reaction('OH_rad(18) + CH3CO(104) <=> H2O(27) + CH2CO(107)', [1.200000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1212; RMG #3297 -# Library reaction: NOx2018 -# Flux pairs: CH2O(86), CO(108); OH_rad(18), H_rad(19); OH_rad(18), H2O(27); - -# Reaction 1212 -pdep_arrhenius('OH_rad(18) + CH2O(86) <=> H_rad(19) + H2O(27) + CO(108)', - [(0.04, 'atm'), 7.000000e+10, 0.911, 8.646], - [(1.0, 'atm'), 7.200000e+10, 0.892, 9.31], - [(10.0, 'atm'), 8.400000e+10, 0.879, 9.843]) -# Reaction index: Chemkin #1213; RMG #3332 -# Library reaction: NOx2018 -# Flux pairs: C2H5(127), C2H4(103); OH_rad(18), H2O(27); - -# Reaction 1213 -pdep_arrhenius('OH_rad(18) + C2H5(127) <=> H2O(27) + C2H4(103)', - [(0.001, 'atm'), 1.300000e+19, -1.96, 0.273], - [(0.01, 'atm'), 1.200000e+19, -1.953, 0.239], - [(0.1, 'atm'), 4.100000e+19, -2.101, 0.625], - [(1.0, 'atm'), 7.900000e+22, -2.989, 3.863], - [(10.0, 'atm'), 2.800000e+24, -3.329, 7.749], - [(100.0, 'atm'), 4.700000e+18, -1.581, 7.999]) -# Reaction index: Chemkin #1214; RMG #4271 -# Library reaction: JetSurF2.0 -# Flux pairs: H2O(27), H2O(27); H_rad(19), H2(23); H_rad(19), H2(23); -# H_rad(19)+H_rad(19)+H2O(27)<=>H2(23)+H2O(27) 5.624000e+19 -1.250 0.000 -# Reaction index: Chemkin #1215; RMG #4317 -# Library reaction: JetSurF2.0 -# Flux pairs: NC3H7(175), C3H6(177); OH_rad(18), H2O(27); - -# Reaction 1214 -reaction('OH_rad(18) + NC3H7(175) <=> H2O(27) + C3H6(177)', [2.400000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1216; RMG #4348 -# Library reaction: JetSurF2.0 -# Flux pairs: PC4H9(264), C4H8-1(270); OH_rad(18), H2O(27); - -# Reaction 1215 -reaction('OH_rad(18) + PC4H9(264) <=> H2O(27) + C4H8-1(270)', [2.400000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1217; RMG #16957 -# Template reaction: H_Abstraction -# Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_2(6); -# From training reaction 3104 used for C/H2/NonDeC;O_pri_rad -# Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1216 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_2(6)', [1.400115e+07, 1.6, 0.471]) -# Reaction index: Chemkin #1218; RMG #16958 -# Template reaction: H_Abstraction -# Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_1(4); -# From training reaction 3104 used for C/H2/NonDeC;O_pri_rad -# Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1217 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_1(4)', [1.400115e+07, 1.6, 0.471]) -# Reaction index: Chemkin #1219; RMG #16959 -# Template reaction: H_Abstraction -# Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1218 -reaction('OH_rad(18) + 2BF(1) <=> H2O(27) + 2BF_radical_3(8)', [6.700000e+01, 3.475, -2.8]) -# Reaction index: Chemkin #1220; RMG #18506 -# PDep reaction: PDepNetwork #180 -# Flux pairs: 2BF(1), 2BF_radical_3(8); OH_rad(18), H2O(27); - -# Reaction 1219 -chebyshev_reaction('OH_rad(18) + 2BF(1) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.56300e-01, -3.97800e-01, -1.80300e-01, -3.87600e-02], - [ 8.42700e+00, 2.45300e-01, 1.06500e-01, 1.55800e-02], - [ 2.62700e-01, 1.03100e-01, 3.58800e-02, 2.48700e-03], - [ 1.02000e-01, 1.42400e-02, 9.25800e-03, 4.67600e-03], - [ 7.30700e-02, 1.30200e-02, 8.28700e-03, 2.91500e-03], - [ 1.70200e-02, 4.62400e-04, 2.35800e-03, 1.73100e-03]]) -# Reaction index: Chemkin #1221; RMG #23627 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), H2O(27); C8H12O2(2871), C8H10O(1422); - -# Reaction 1220 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.93700e+01, -3.10400e-01, -2.91100e-01, 3.15000e-02], - [ 2.21800e+01, 1.54700e+00, -2.99500e-02, -8.92600e-02], - [-6.47500e-01, 5.01700e-01, 1.21300e-01, -2.51500e-02], - [-4.82800e-01, 8.36600e-02, 5.97100e-02, 1.63900e-02], - [-2.13200e-01, -1.03700e-03, 2.95100e-03, 1.03700e-02], - [-6.03500e-02, -1.05000e-02, -9.93600e-04, 9.58700e-04]]) -# Reaction index: Chemkin #1222; RMG #23836 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), H2O(27); C8H12O2(3210), C8H10O(1422); - -# Reaction 1221 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.74600e+01, -1.01000e+00, -2.99300e-01, -1.11500e-02], - [ 2.21700e+01, 1.15900e+00, 1.01900e-01, -2.99600e-02], - [-1.56500e-01, 1.81600e-01, 2.92300e-02, 8.39000e-03], - [-2.34500e-01, 2.34700e-02, -4.19200e-03, 2.21000e-02], - [-1.50600e-01, 4.39300e-02, -1.90500e-02, 7.32500e-03], - [-8.78200e-02, 5.71800e-02, -7.19900e-03, -4.36800e-03]]) -# Reaction index: Chemkin #1223; RMG #23877 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), H2O(27); C8H12O2(2847), C8H10O(1422); - -# Reaction 1222 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.05600e+01, -5.99600e-01, -4.42300e-01, -2.00600e-02], - [ 2.27100e+01, 1.59700e+00, 1.95200e-02, -6.07600e-02], - [-8.98000e-01, 3.84900e-01, 9.06700e-02, -2.22600e-02], - [-6.09500e-01, 5.80300e-02, 5.22600e-02, 1.57100e-02], - [-3.19000e-01, 2.30800e-02, 1.03600e-02, 1.09100e-02], - [-1.39200e-01, 1.80300e-02, 4.74600e-03, -6.16000e-04]]) -# Reaction index: Chemkin #1224; RMG #23918 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), H2O(27); C8H12O2(3189), C8H10O(1422); - -# Reaction 1223 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.90500e+00, 9.01000e-01, -2.76800e-01, -1.39800e-02], - [ 9.21900e+00, 1.01300e+00, 1.45900e-01, -3.51700e-02], - [-4.17000e-01, 6.33000e-02, 6.53900e-02, 4.49900e-03], - [-2.38900e-01, -6.85000e-02, 2.12800e-02, 2.08000e-02], - [-1.09100e-01, -1.86800e-02, -4.97700e-03, 8.38700e-03], - [-5.54600e-02, 2.30600e-02, -2.53800e-03, -2.68900e-03]]) -# Reaction index: Chemkin #1225; RMG #23959 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), H2O(27); C8H12O2(3601), C8H10O(1422); - -# Reaction 1224 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44300e+01, 8.29000e-01, -2.91800e-01, -1.45600e-02], - [ 1.37600e+01, 1.00500e+00, 1.33400e-01, -3.65600e-02], - [-3.46000e-01, 9.20200e-02, 6.34500e-02, 9.12300e-04], - [-3.24800e-01, -5.20700e-02, 2.62800e-02, 1.76000e-02], - [-2.01700e-01, -1.73600e-02, 2.01200e-04, 8.86200e-03], - [-8.13800e-02, 1.89600e-02, -1.82100e-03, -9.97900e-04]]) -# Reaction index: Chemkin #1226; RMG #24116 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), H2O(27); C8H12O2(3525), C8H10O(1422); - -# Reaction 1225 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.82600e+01, 9.30700e-01, -1.94500e-01, -4.39600e-04], - [ 2.22000e+01, 7.99300e-01, 6.73100e-03, -5.55600e-02], - [-3.20000e-01, 1.67000e-01, 6.33900e-02, 2.45400e-03], - [-1.22200e-01, -4.57300e-02, 3.49700e-02, 1.62300e-02], - [-8.47100e-02, -2.52600e-02, 5.66400e-03, 7.68500e-03], - [-9.42800e-02, 1.98800e-02, -2.03100e-04, -1.47900e-04]]) -# Reaction index: Chemkin #1227; RMG #25475 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), H2O(27); C8H12O2(4192), C8H10O(1422); - -# Reaction 1226 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> H2O(27) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.92800e+01, -4.43100e-01, -3.99500e-01, 4.07500e-02], - [ 2.27900e+01, 1.36700e+00, -7.37100e-02, -8.52300e-02], - [-3.18600e-01, 2.61600e-01, 1.02300e-01, -2.04600e-02], - [-2.58900e-01, -5.34300e-02, 5.09600e-02, 1.65100e-02], - [-1.40400e-01, -7.03500e-03, 1.39400e-04, 8.26500e-03], - [-9.06400e-02, 5.11300e-02, -3.49300e-03, -3.57600e-03]]) -# Reaction index: Chemkin #1228; RMG #54386 -# PDep reaction: PDepNetwork #737 -# Flux pairs: C8H13O2(2655), H2O(27); C8H13O2(2655), 2BF_radical_3(8); - -# Reaction 1227 -chebyshev_reaction('C8H13O2(2655) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.15300e+01, 1.43400e+00, -2.26700e-01, -3.34400e-02], - [ 1.76800e+01, 2.03400e-01, 9.28500e-02, 1.11000e-02], - [-3.21800e-01, 1.92200e-01, 4.93500e-02, -6.91100e-03], - [-1.71800e-01, 7.81900e-02, 1.94700e-02, 6.35800e-04], - [-9.25500e-02, 3.54500e-02, 1.33000e-02, 2.22700e-03], - [-4.33600e-02, 1.95700e-03, 5.89100e-03, 2.73400e-03]]) -# Reaction index: Chemkin #1229; RMG #55337 -# PDep reaction: PDepNetwork #215 -# Flux pairs: C8H13O2(2658), H2O(27); C8H13O2(2658), 2BF_radical_3(8); - -# Reaction 1228 -chebyshev_reaction('C8H13O2(2658) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.01300e+01, -2.77900e-01, -4.25000e-01, -4.83600e-02], - [ 1.95000e+01, 1.18500e+00, 7.35400e-02, 9.39100e-03], - [ 1.27300e-01, 4.13200e-01, 1.93100e-02, -2.87900e-02], - [-1.08400e-01, 1.57800e-01, 4.20100e-02, -1.30600e-02], - [-8.56600e-02, 1.07600e-01, 3.82100e-02, -1.17200e-03], - [-6.36800e-02, 3.45000e-02, 2.02600e-02, 2.75500e-03]]) -# Reaction index: Chemkin #1230; RMG #55421 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), H2O(27); C8H13O2(2841), 2BF_radical_3(8); - -# Reaction 1229 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.97100e+01, 9.80300e-02, -2.82200e-01, -2.95000e-02], - [ 1.92900e+01, 8.50700e-01, -1.15000e-02, 1.20900e-02], - [ 7.25900e-02, 3.69000e-01, 1.05900e-02, -2.63000e-02], - [-9.92000e-02, 1.64000e-01, 2.76300e-02, -1.26200e-02], - [-1.00800e-01, 1.01000e-01, 2.67400e-02, -2.19700e-03], - [-7.28400e-02, 3.58200e-02, 1.72700e-02, 1.70400e-04]]) -# Reaction index: Chemkin #1231; RMG #55795 -# PDep reaction: PDepNetwork #738 -# Flux pairs: C8H13O2(2692), H2O(27); C8H13O2(2692), 2BF_radical_3(8); - -# Reaction 1230 -chebyshev_reaction('C8H13O2(2692) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.56600e+01, 1.58000e+00, -1.97500e-01, -4.91100e-02], - [ 1.82400e+01, 2.33100e-01, 1.02400e-01, 1.59200e-02], - [ 2.37100e-02, 9.54400e-02, 3.22900e-02, 1.08100e-03], - [-1.47000e-01, 2.66200e-02, 1.57100e-02, 6.99900e-03], - [-1.00500e-01, 2.31800e-02, 1.36900e-02, 5.06200e-03], - [-2.12100e-02, 3.50300e-03, 3.97600e-03, 2.34400e-03]]) -# Reaction index: Chemkin #1232; RMG #56177 -# PDep reaction: PDepNetwork #739 -# Flux pairs: C8H13O2(10272), H2O(27); C8H13O2(10272), 2BF_radical_3(8); - -# Reaction 1231 -chebyshev_reaction('C8H13O2(10272) (+ M) <=> H2O(27) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.61000e+01, 4.01400e-01, -2.36600e-01, -2.69900e-02], - [ 1.64900e+01, 1.05200e+00, -9.10900e-03, 1.09800e-03], - [ 6.76000e-02, 3.29500e-01, 5.54400e-02, -3.09700e-02], - [-1.74500e-02, 6.30600e-02, 6.45400e-02, -5.88400e-03], - [ 5.17000e-02, 3.38200e-02, 3.19400e-02, 1.03700e-02], - [ 3.07200e-03, 1.05300e-02, 8.76900e-03, 7.85000e-03]]) -# Reaction index: Chemkin #1233; RMG #62366 -# PDep reaction: PDepNetwork #798 -# Flux pairs: C8H10O(1422), C7H12O(3335); H2O(27), CO(108); - -# Reaction 1232 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.44200e+01, -2.42100e+00, -2.71000e-01, -1.06000e-02], - [ 2.78700e+01, 1.20800e+00, 9.96600e-02, -2.19000e-02], - [ 3.52300e-01, 2.89000e-01, 1.47800e-03, 2.91100e-02], - [-4.58900e-01, 1.12300e-01, -3.18600e-02, 6.99900e-03], - [-2.65300e-01, 7.53400e-02, -8.25600e-04, -1.36800e-02], - [-6.52900e-02, 4.14500e-02, 2.37700e-02, -5.79800e-03]]) -# Reaction index: Chemkin #1234; RMG #62077 -# Template reaction: Disproportionation -# Flux pairs: OH_rad(18), H2O(27); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - -# Reaction 1233 -reaction('OH_rad(18) + PB8(20) <=> H2O(27) + 2BF(1)', [1.707650e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1235; RMG #62078 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1234 -reaction('OH_rad(18) + PB9(21) <=> H2O(27) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1236; RMG #62079 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1235 -reaction('OH_rad(18) + PB10(22) <=> H2O(27) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1237; RMG #62080 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1236 -reaction('OH_rad(18) + C8H13O(1335) <=> H2O(27) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1238; RMG #62264 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1237 -reaction('OH_rad(18) + 2BF_radical_3(8) <=> H2O(27) + C8H10O(1422)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1239; RMG #62265 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1238 -reaction('OH_rad(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1422)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1240; RMG #62361 -# PDep reaction: PDepNetwork #798 -# Flux pairs: H2O(27), C8H12O2(3461); C8H10O(1422), C8H12O2(3461); - -# Reaction 1239 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.66600e+01, 7.41400e-01, -3.95200e-01, -6.21000e-02], - [ 2.13200e+01, 1.11300e+00, 2.20400e-01, -9.30500e-03], - [-3.26100e-01, -2.07300e-02, 4.37200e-02, 8.00300e-03], - [-4.02100e-01, -7.29700e-02, 1.53200e-02, 2.17000e-02], - [-2.33500e-01, 4.88600e-03, -2.71900e-04, 8.17000e-03], - [-1.13300e-01, 3.31000e-02, 1.91100e-03, -3.97300e-03]]) -# Reaction index: Chemkin #1241; RMG #62363 -# PDep reaction: PDepNetwork #798 -# Flux pairs: H2O(27), C8H12O2(3585); C8H10O(1422), C8H12O2(3585); - -# Reaction 1240 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.28700e+01, 1.16400e+00, -2.02200e-01, 3.34300e-03], - [ 2.35500e+01, 8.29300e-01, 9.87900e-02, -5.51800e-02], - [ 4.53900e-01, 4.07800e-02, 9.06100e-02, 2.22900e-02], - [-1.50400e-01, -8.71300e-02, 5.72900e-04, 2.41300e-02], - [-1.37300e-01, -9.89000e-03, -1.66700e-02, 1.78200e-04], - [-7.32700e-02, 2.69200e-02, 2.32500e-03, -5.59500e-03]]) -# Reaction index: Chemkin #1242; RMG #62364 -# PDep reaction: PDepNetwork #798 -# Flux pairs: C8H10O(1422), 2BF_radical_3(8); H2O(27), OH_rad(18); - -# Reaction 1241 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.90400e+01, -7.66600e-01, -2.38500e-01, -1.36000e-02], - [ 2.54600e+01, 7.88400e-01, 1.69000e-01, -3.35400e-02], - [ 2.50400e-01, -2.98200e-03, 6.17400e-02, 2.42900e-02], - [-1.56800e-01, -6.82200e-02, -7.22400e-03, 1.96600e-02], - [-1.21800e-01, -3.32300e-03, -1.20500e-02, -2.92300e-03], - [-6.47500e-02, 2.35300e-02, 5.36500e-03, -4.13800e-03]]) -# Reaction index: Chemkin #1243; RMG #62365 -# PDep reaction: PDepNetwork #798 -# Flux pairs: C8H10O(1422), C8H11O(14); H2O(27), OH_rad(18); - -# Reaction 1242 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.27800e+01, -4.10500e-01, -2.13600e-01, -6.45700e-02], - [ 3.33700e+01, 4.30500e-01, 2.03800e-01, 4.42100e-02], - [-7.70600e-01, -3.30400e-02, 9.75000e-04, 1.42700e-02], - [-3.59800e-01, -2.96200e-02, -1.44200e-02, -1.72300e-03], - [-1.91300e-01, 1.10600e-02, 3.51300e-03, -7.99000e-04], - [-7.19800e-02, 1.47900e-02, 7.85700e-03, 2.00300e-03]]) -# Reaction index: Chemkin #1244; RMG #75525 -# PDep reaction: PDepNetwork #510 -# Flux pairs: C8H10O(8231), C8H10O(1422); - -# Reaction 1243 -chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.58400e+01, 1.29000e+00, -4.59700e-01, -5.10900e-02], - [ 2.23200e+01, 1.33900e+00, 1.14400e-01, -4.43900e-02], - [-1.08700e+00, 2.86300e-01, 6.28900e-02, -1.18500e-02], - [-5.60400e-01, 3.00900e-02, 4.18400e-02, 2.22800e-02], - [-2.19900e-01, 1.66500e-02, 8.30500e-03, 1.33200e-02], - [-8.29000e-02, 3.17800e-02, -3.65100e-03, 5.33100e-04]]) -# Reaction index: Chemkin #1245; RMG #62947 -# PDep reaction: PDepNetwork #98 -# Flux pairs: C8H10O(1422), C8H10O(8367); - -# Reaction 1244 -chebyshev_reaction('C8H10O(1422) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.35800e+01, -1.23700e+00, -3.61900e-01, -7.96900e-02], - [ 2.18700e+01, 1.89800e+00, -1.37000e-01, 9.02200e-03], - [ 4.15200e-01, 6.63500e-01, -8.72200e-02, -1.14000e-02], - [-4.35400e-01, 9.93900e-02, 5.64800e-02, 5.48400e-03], - [-3.67200e-01, -7.06300e-03, 6.11000e-02, 7.65500e-03], - [-1.17600e-01, 5.87300e-02, 8.33200e-03, -1.50000e-03]]) -# Reaction index: Chemkin #1246; RMG #6271 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1346); - -# Reaction 1245 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.80700e+01, 8.84400e-02, -3.13300e-01, 5.27700e-02], - [ 3.99500e+01, 1.44000e+00, 1.06600e-01, -8.52600e-02], - [-6.71900e-01, 6.71000e-01, 2.48500e-01, 3.86800e-02], - [-1.26500e-01, 4.86900e-02, 4.19000e-02, -3.60500e-03], - [ 1.61300e-01, -1.44800e-01, -7.82800e-02, -3.16400e-02], - [ 1.63700e-01, -1.28100e-01, -5.85000e-02, -6.62500e-03]]) -# Reaction index: Chemkin #1247; RMG #63537 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(14); - -# Reaction 1246 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.46200e+00, 1.23700e+00, -2.77800e-01, 4.28800e-02], - [ 4.29000e+00, 1.19300e+00, -9.55000e-02, -4.62600e-02], - [-8.21100e-01, 6.08200e-01, 2.83800e-02, -4.85200e-02], - [-4.67600e-01, 3.07300e-01, 3.18000e-02, -1.59600e-02], - [-2.28300e-01, 1.14600e-01, 2.55200e-02, -8.95900e-04], - [-8.19000e-02, 7.53700e-03, 2.11900e-02, 2.29500e-03]]) -# Reaction index: Chemkin #1248; RMG #63775 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), 2BF_radical_0(2); - -# Reaction 1247 -chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.64800e+00, 7.01700e-01, -6.78800e-01, 2.32700e-03], - [ 6.54600e+00, 1.58600e+00, 4.08500e-02, -7.42100e-02], - [-5.90700e-01, 7.02200e-01, 1.44000e-01, -4.82300e-02], - [-4.23900e-01, 3.17600e-01, 8.09900e-02, -1.21100e-02], - [-1.59100e-01, 6.80900e-02, 3.34000e-02, 7.41600e-03], - [-4.53000e-02, -3.37400e-02, 1.71100e-02, 9.05000e-03]]) -# Reaction index: Chemkin #1249; RMG #63776 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), 2BF_radical_1(4); - -# Reaction 1248 -chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.23400e+00, 9.69300e-01, -4.52800e-01, -5.59200e-03], - [ 4.75100e+00, 1.47800e+00, 3.81400e-02, -2.30400e-02], - [-7.35400e-01, 5.63800e-01, 3.79600e-02, -3.56700e-02], - [-4.15000e-01, 3.05900e-01, 3.99300e-02, -1.47600e-02], - [-2.21300e-01, 1.27000e-01, 3.53300e-02, 2.01900e-03], - [-9.44600e-02, 5.40700e-03, 2.15600e-02, 3.63600e-03]]) -# Reaction index: Chemkin #1250; RMG #63777 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), 2BF_radical_2(6); - -# Reaction 1249 -chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.92600e-01, 5.52000e-02, -1.66100e-01, 7.46100e-02], - [ 5.01600e+00, 1.41400e+00, -2.36900e-01, -3.63800e-02], - [-8.02900e-01, 7.54600e-01, -3.11200e-02, -5.09500e-02], - [-4.36400e-01, 3.76100e-01, 8.88600e-03, -1.27400e-02], - [-1.82400e-01, 1.62400e-01, 1.86700e-02, -6.92900e-03], - [-6.75600e-02, 3.36200e-02, 2.02300e-02, -5.19800e-03]]) -# Reaction index: Chemkin #1251; RMG #63778 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), 2BF_radical_3(8); - -# Reaction 1250 -chebyshev_reaction('C8H11O(1346) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.12600e-01, -2.09000e-01, -3.70800e-01, 3.35700e-02], - [ 5.34300e+00, 1.83300e+00, -1.79200e-01, -5.10100e-02], - [-6.87400e-01, 7.70000e-01, 5.15600e-02, -5.40300e-02], - [-3.16000e-01, 2.74700e-01, 6.32600e-02, -1.22900e-02], - [-1.18400e-01, 8.59800e-02, 2.21400e-02, 8.21400e-03], - [-6.52300e-02, 2.06200e-02, 3.11400e-03, 6.28500e-03]]) -# Reaction index: Chemkin #1252; RMG #63779 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(10); - -# Reaction 1251 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.78400e+00, 1.48100e+00, -4.43700e-01, -1.11800e-02], - [ 6.48700e+00, 1.37000e+00, 1.08900e-02, -3.39400e-02], - [-6.64000e-01, 5.50200e-01, 1.14100e-01, -3.57700e-02], - [-3.74800e-01, 2.11200e-01, 5.88500e-02, -7.74700e-03], - [-9.63800e-02, 3.95800e-02, 2.01000e-02, 2.29100e-03], - [-2.78100e-02, -2.39300e-02, 1.43700e-02, 4.62700e-03]]) -# Reaction index: Chemkin #1253; RMG #63780 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(12); - -# Reaction 1252 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.52300e+00, -3.84200e-01, -1.97900e-01, 2.75300e-03], - [ 8.69900e+00, 2.91300e+00, -2.14400e-01, -1.20800e-01], - [ 1.09700e-02, 7.10200e-01, -7.03200e-02, -4.01600e-03], - [-3.19600e-01, -1.95800e-02, 3.71800e-02, 6.49400e-02], - [-1.24400e-01, 2.33900e-02, 8.99400e-02, 5.25100e-03], - [-4.82900e-02, 2.02500e-02, 3.53600e-02, -2.94600e-02]]) -# Reaction index: Chemkin #1254; RMG #9065 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C8H11O(1346); NC3H7(175), H_rad(19); - -# Reaction 1253 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.45500e+01, -1.10500e+00, -7.36400e-02, 3.85300e-02], - [ 1.72500e+01, 1.10800e+00, 5.27500e-02, -1.69200e-02], - [-1.37600e-02, 2.86800e-01, 5.76400e-02, -3.05100e-02], - [ 3.24000e-01, -1.78800e-01, -1.50100e-02, -1.03000e-02], - [ 6.98400e-02, -1.79300e-01, -4.09600e-02, 1.30800e-02], - [-1.09300e-01, -1.71200e-02, -9.23100e-04, 1.38800e-02]]) -# Reaction index: Chemkin #1255; RMG #9363 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1346); - -# Reaction 1254 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.28200e+01, 1.16100e-01, -4.08900e-01, -2.38300e-02], - [ 2.32000e+01, 1.63200e+00, 2.88300e-01, 1.76200e-02], - [-6.18700e-01, 3.37300e-01, 1.04000e-01, 4.46800e-04], - [ 4.34500e-02, -6.61800e-03, 3.12100e-02, -1.01600e-02], - [ 1.86300e-01, -1.48200e-02, -7.63500e-03, -6.14200e-03], - [ 1.21500e-01, -2.62600e-02, -2.26600e-02, -4.21700e-03]]) -# Reaction index: Chemkin #1256; RMG #9531 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1346); - -# Reaction 1255 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.30200e+01, 9.18600e-01, -7.78200e-02, 4.08200e-02], - [ 1.44300e+01, 1.09400e+00, 5.92900e-02, -2.05400e-02], - [ 4.67400e-01, 2.71000e-01, 5.47400e-02, -3.09700e-02], - [ 2.93600e-01, -1.79100e-01, -1.54500e-02, -7.39000e-03], - [ 3.04100e-02, -1.74900e-01, -3.91800e-02, 1.36300e-02], - [-7.04100e-02, -1.42900e-02, -9.21600e-04, 1.22000e-02]]) -# Reaction index: Chemkin #1257; RMG #10822 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1346); - -# Reaction 1256 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.37300e+00, 6.20600e-01, -2.53500e-01, -8.64200e-03], - [ 7.26000e+00, 1.17200e+00, 1.17100e-01, -6.40500e-03], - [-1.52900e-01, 2.92700e-01, 9.57500e-02, -1.25700e-02], - [ 8.44800e-02, -1.23800e-02, 5.77000e-02, 6.89400e-03], - [ 1.95200e-01, -4.05500e-02, -2.02100e-03, 1.07400e-02], - [ 1.71900e-01, -3.07700e-02, -2.54400e-02, -1.72700e-03]]) -# Reaction index: Chemkin #1258; RMG #11481 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1346); - -# Reaction 1257 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.74700e+01, 3.55900e-01, -3.11600e-01, -3.12600e-02], - [ 2.05100e+01, 9.42700e-01, 4.54400e-02, 7.07600e-03], - [-1.39100e+00, 3.01200e-01, 5.90400e-02, -1.95300e-02], - [-6.20400e-01, 7.55700e-02, 6.06900e-02, -5.48000e-03], - [-3.15500e-01, 4.96600e-02, 2.93300e-02, 9.67000e-03], - [-1.32400e-01, 3.84400e-02, 6.78800e-03, 6.43900e-03]]) -# Reaction index: Chemkin #1259; RMG #12161 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1346); - -# Reaction 1258 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44300e+01, 7.11900e-01, -1.58500e-01, 2.55200e-02], - [ 1.45500e+01, 8.33100e-01, -4.49200e-02, -3.65300e-02], - [-1.33800e+00, 3.16500e-01, 7.21900e-02, -2.64700e-02], - [-5.81500e-01, 4.76200e-02, 6.95100e-02, 2.19600e-03], - [-2.25000e-01, 3.60700e-03, 1.90800e-02, 1.31500e-02], - [-6.05000e-02, 9.81200e-03, -2.90800e-03, 5.48700e-03]]) -# Reaction index: Chemkin #1260; RMG #63781 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(1442); - -# Reaction 1259 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.54700e+00, -2.29000e-01, -2.53500e-01, 8.47700e-02], - [ 6.10600e+00, 1.54200e+00, -1.97800e-01, -5.38400e-02], - [-4.33500e-01, 7.75800e-01, -2.62400e-02, -5.51200e-02], - [-3.73600e-01, 3.95000e-01, 9.07400e-03, -1.71800e-02], - [-2.22800e-01, 1.67700e-01, 2.21400e-02, -4.41900e-03], - [-1.03500e-01, 3.38700e-02, 2.26800e-02, -2.14300e-03]]) -# Reaction index: Chemkin #1261; RMG #63782 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(1433); - -# Reaction 1260 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.55500e-01, -4.95900e-01, -4.34600e-01, 1.88900e-02], - [ 4.79600e+00, 1.65800e+00, -1.56500e-01, -4.30500e-02], - [-8.58600e-01, 8.56000e-01, 1.35600e-02, -4.67800e-02], - [-4.10800e-01, 4.39600e-01, 3.57500e-02, -1.15200e-02], - [-1.74600e-01, 1.60900e-01, 2.42600e-02, -2.46400e-03], - [-8.10000e-02, 1.44400e-02, 1.71300e-02, -1.92500e-03]]) -# Reaction index: Chemkin #1262; RMG #14755 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C8H11O(1346), C8H12O(1339); -# Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1261 -reaction('hydroperoxyl(17) + C8H11O(1346) <=> O2(16) + C8H12O(1339)', [6.080974e-02, 4.001, 0.885]) -# Reaction index: Chemkin #1263; RMG #14793 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1346); - -# Reaction 1262 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.48700e+01, 6.04100e-01, -1.64000e-01, 3.00900e-02], - [ 2.80000e+01, 7.05800e-01, -7.55600e-02, -2.83100e-02], - [-1.53300e+00, 2.90100e-01, 4.54400e-02, -2.97200e-02], - [-5.53100e-01, 7.76400e-02, 5.87700e-02, -7.33300e-03], - [-2.49400e-01, 3.88500e-02, 2.16000e-02, 6.26600e-03], - [-1.32200e-01, 3.24500e-02, 2.35400e-03, 3.87500e-03]]) -# Reaction index: Chemkin #1264; RMG #63786 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), C5H5O(1326); - -# Reaction 1263 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.59400e+00, -8.23900e-01, -4.54800e-01, -9.46700e-03], - [ 5.42400e+00, 1.61400e+00, 6.03100e-02, -2.99100e-02], - [-6.35800e-01, 5.48600e-01, 6.26400e-02, -3.83700e-02], - [-2.84800e-01, 2.54400e-01, 5.60100e-02, -1.17400e-02], - [-9.06700e-02, 8.22900e-02, 4.02800e-02, 6.69600e-03], - [-3.41000e-02, -2.13000e-02, 2.03700e-02, 6.85400e-03]]) -# Reaction index: Chemkin #1265; RMG #16703 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1346); - -# Reaction 1264 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.95700e+01, -6.79700e-01, -3.46300e-01, 6.15900e-02], - [ 2.76300e+01, 1.11600e+00, -2.89900e-02, -4.17600e-02], - [-1.22900e+00, 6.83000e-01, 3.99000e-02, -3.26800e-02], - [-4.98200e-01, 1.49800e-01, 1.09700e-01, -7.06600e-03], - [-1.83800e-01, 7.28700e-02, 5.19200e-02, 4.94100e-03], - [-2.95100e-02, 7.71900e-02, 7.57700e-03, 4.82000e-03]]) -# Reaction index: Chemkin #1266; RMG #21956 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(1346); - -# Reaction 1265 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.82000e+01, 4.67700e-01, -1.23300e-01, 1.33100e-02], - [ 3.87200e+01, 6.73600e-01, -8.34300e-02, -1.22900e-02], - [-1.51400e+00, 3.68800e-01, -9.67400e-03, -1.42600e-02], - [-2.42500e-01, 8.54300e-02, 4.92500e-02, -1.78800e-02], - [-1.95000e-01, 2.24300e-02, 3.03700e-02, 2.00100e-03], - [-1.29300e-01, 1.72700e-02, 5.09100e-03, 5.26100e-03]]) -# Reaction index: Chemkin #1267; RMG #21991 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(1346); - -# Reaction 1266 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.17300e+01, 1.98900e+00, -7.25400e-03, -3.89600e-03], - [ 4.03000e+01, 7.05300e-03, 4.96900e-03, 2.83600e-03], - [-7.34000e-01, 5.01600e-03, 3.37000e-03, 1.77100e-03], - [-2.84700e-01, -1.65200e-03, -1.29800e-03, -8.63000e-04], - [-2.38100e-01, 2.20800e-03, 1.40700e-03, 6.70800e-04], - [-8.82600e-02, -7.70600e-04, -4.82900e-04, -2.12900e-04]]) -# Reaction index: Chemkin #1268; RMG #22026 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(1346); - -# Reaction 1267 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.28600e+01, 1.95400e+00, -2.99800e-02, -1.48200e-02], - [ 4.16700e+01, -4.27100e-02, -2.69300e-02, -1.25200e-02], - [-1.52600e+00, 1.17700e-02, 8.13000e-03, 4.40900e-03], - [-6.51000e-01, 3.19500e-02, 2.02400e-02, 9.40600e-03], - [-2.88600e-01, 2.75400e-02, 1.71100e-02, 7.68300e-03], - [-7.84000e-02, 5.74400e-03, 3.18300e-03, 1.10500e-03]]) -# Reaction index: Chemkin #1269; RMG #22838 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(1346); - -# Reaction 1268 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.04000e+01, 1.98900e+00, -7.44500e-03, -4.10000e-03], - [ 2.64200e+01, 1.02100e-02, 7.02000e-03, 3.84900e-03], - [-1.41900e+00, 3.35500e-03, 2.31800e-03, 1.28300e-03], - [-1.17200e-01, -4.27200e-03, -2.91500e-03, -1.57400e-03], - [-1.01200e-01, 2.31200e-03, 1.56700e-03, 8.33900e-04], - [-6.71300e-02, -1.52900e-04, -9.97700e-05, -4.89500e-05]]) -# Reaction index: Chemkin #1270; RMG #23071 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(1346); - -# Reaction 1269 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.60000e+01, 1.98900e+00, -7.82600e-03, -4.30900e-03], - [ 3.15400e+01, 1.03400e-02, 7.10400e-03, 3.89200e-03], - [-1.19800e+00, 3.64500e-03, 2.51700e-03, 1.39300e-03], - [-2.05900e-01, -4.14900e-03, -2.82700e-03, -1.52300e-03], - [-2.31200e-01, 2.46400e-03, 1.67000e-03, 8.89500e-04], - [-1.13400e-01, -2.00000e-04, -1.32000e-04, -6.64400e-05]]) -# Reaction index: Chemkin #1271; RMG #24498 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(1346); - -# Reaction 1270 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.41900e+01, 1.68300e+00, -1.81200e-01, -6.76100e-02], - [ 4.12600e+01, 2.03900e-01, 9.92700e-02, 2.06700e-02], - [-1.61500e+00, -6.07600e-03, 7.56900e-03, 1.24200e-02], - [-5.52800e-01, 1.54300e-03, 3.45500e-03, 4.29200e-03], - [-2.39600e-01, 3.34100e-02, 1.83400e-02, 6.20300e-03], - [-1.25500e-01, 1.67200e-02, 9.44300e-03, 3.21500e-03]]) -# Reaction index: Chemkin #1272; RMG #25755 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(1346); - -# Reaction 1271 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.84700e+01, 1.58100e+00, -2.27400e-01, -7.55000e-02], - [ 4.21200e+01, 4.97400e-02, 2.85200e-02, 7.90700e-03], - [-1.89400e+00, -9.56100e-02, -3.40800e-02, 3.88300e-03], - [-6.34200e-01, -6.96300e-03, -1.64900e-03, 1.60700e-03], - [-4.27800e-01, 7.19100e-02, 3.49100e-02, 7.80700e-03], - [-2.01300e-01, 5.45300e-02, 2.50300e-02, 4.43900e-03]]) -# Reaction index: Chemkin #1273; RMG #47130 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), C8H12O(1339); C8H11O(1346), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 1272 -reaction('C8H11O(1346) + PB8(20) <=> 2BF(1) + C8H12O(1339)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #1274; RMG #47137 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), C8H12O(1339); C8H11O(1346), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1273 -reaction('C8H11O(1346) + PB9(21) <=> 2BF(1) + C8H12O(1339)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1275; RMG #47144 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), C8H12O(1339); C8H11O(1346), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1274 -reaction('C8H11O(1346) + PB10(22) <=> 2BF(1) + C8H12O(1339)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1276; RMG #47151 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), C8H12O(1339); C8H11O(1346), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1275 -reaction('C8H11O(1346) + C8H13O(1335) <=> 2BF(1) + C8H12O(1339)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1277; RMG #57437 -# PDep reaction: PDepNetwork #760 -# Flux pairs: C7H12O(3335), C8H11O(1346); CO(108), OH_rad(18); - -# Reaction 1276 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.44900e+01, -1.36100e+00, -1.20300e-01, 1.07900e-02], - [ 4.08200e+01, 8.85300e-01, -5.03700e-02, -2.39800e-02], - [-9.77200e-01, 4.09600e-01, 3.22700e-02, -1.55000e-02], - [-1.66500e-01, 2.44100e-02, 7.52300e-02, -7.93800e-03], - [-1.04100e-01, -3.85100e-02, 2.88400e-02, 1.26600e-02], - [-3.81400e-02, -9.91300e-03, -5.53600e-03, 9.01700e-03]]) -# Reaction index: Chemkin #1278; RMG #62654 -# PDep reaction: PDepNetwork #798 -# Flux pairs: C8H10O(1422), C8H11O(1346); H2O(27), OH_rad(18); - -# Reaction 1277 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.93900e+01, -2.40000e-01, -1.34700e-01, -4.78000e-02], - [ 3.90200e+01, 2.73900e-01, 1.44800e-01, 4.29400e-02], - [-1.22400e+00, -2.03200e-02, -1.10800e-03, 8.98500e-03], - [-1.74600e-01, -3.36800e-02, -1.98500e-02, -7.31600e-03], - [-1.45300e-01, 1.25600e-02, 5.18500e-03, 2.22400e-05], - [-8.58500e-02, 8.70300e-03, 5.75200e-03, 2.64700e-03]]) -# Reaction index: Chemkin #1279; RMG #9179 -# PDep reaction: PDepNetwork #28 -# Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1730); - -# Reaction 1278 -chebyshev_reaction('2BF(1) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.44800e+01, 1.35100e+00, -2.79200e-01, -4.80700e-02], - [ 4.18800e+01, 3.75600e-01, 1.08300e-01, -2.34600e-02], - [-1.06000e+00, 1.19800e-01, 7.45200e-02, 2.66300e-02], - [-4.55000e-01, 2.95200e-02, 2.14800e-02, 1.14700e-02], - [-5.01200e-02, -1.91900e-02, -1.51000e-02, -6.57900e-03], - [ 5.34700e-02, -3.16400e-02, -1.44300e-02, -3.01500e-03]]) -# Reaction index: Chemkin #1280; RMG #9223 -# PDep reaction: PDepNetwork #74 -# Flux pairs: C5H5O(1326), C8H11O(1730); NC3H7(175), H_rad(19); - -# Reaction 1279 -chebyshev_reaction('NC3H7(175) + C5H5O(1326) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.00600e+01, -5.03100e-01, -2.07900e-01, -2.94600e-02], - [ 1.84800e+01, 5.15400e-01, 1.77600e-01, -4.59400e-03], - [-1.03600e+00, 1.71000e-02, 3.25500e-02, 2.16800e-02], - [-1.43200e-01, -8.63500e-02, -3.06200e-02, 1.87200e-03], - [ 1.85000e-02, -1.68800e-02, -1.63500e-02, -8.65200e-03], - [-3.73900e-02, 1.88300e-02, 5.53100e-03, -2.04500e-03]]) -# Reaction index: Chemkin #1281; RMG #9298 -# PDep reaction: PDepNetwork #80 -# Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1730); - -# Reaction 1280 -chebyshev_reaction('C8H12O(1334) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.51600e+01, 1.49200e+00, -2.11600e-01, -3.08700e-02], - [ 2.54700e+01, 4.94500e-01, 1.70000e-01, -5.34200e-03], - [-6.59300e-01, 2.94200e-02, 3.55600e-02, 2.02300e-02], - [-1.15600e-01, -6.78400e-02, -2.16100e-02, 4.13100e-03], - [-8.55100e-03, -1.90900e-02, -1.44200e-02, -5.97300e-03], - [-2.41700e-02, 1.24400e-02, 2.38800e-03, -2.62900e-03]]) -# Reaction index: Chemkin #1282; RMG #9652 -# PDep reaction: PDepNetwork #83 -# Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1730); - -# Reaction 1281 -chebyshev_reaction('C8H12O(1300) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.85100e+01, 1.52300e+00, -2.00900e-01, -3.08300e-02], - [ 1.55300e+01, 4.92500e-01, 1.75000e-01, -7.48400e-04], - [-5.27100e-01, 6.35000e-03, 2.61000e-02, 1.97100e-02], - [-1.69400e-01, -7.68800e-02, -2.90600e-02, 3.62400e-04], - [-2.60500e-02, -1.77000e-02, -1.53400e-02, -7.79000e-03], - [ 1.04900e-02, 1.36200e-02, 3.47500e-03, -2.21800e-03]]) -# Reaction index: Chemkin #1283; RMG #9676 -# Template reaction: H_Abstraction -# Flux pairs: O2(16), hydroperoxyl(17); C8H12O(1334), C8H11O(1730); -# From training reaction 241 used for CO/H/Cs;O2b -# Exact match found for rate rule [CO/H/Cs;O2b] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction -# Ea raised from 170.0 to 172.0 kJ/mol to match endothermicity of reaction. - -# Reaction 1282 -reaction('O2(16) + C8H12O(1334) <=> hydroperoxyl(17) + C8H11O(1730)', [1.200000e+05, 2.5, 41.101]) -# Reaction index: Chemkin #1284; RMG #9752 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), C8H12O(1334); C8H11O(1730), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 1283 -reaction('C8H11O(1730) + PB8(20) <=> 2BF(1) + C8H12O(1334)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #1285; RMG #9759 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), C8H12O(1334); C8H11O(1730), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1284 -reaction('C8H11O(1730) + PB9(21) <=> 2BF(1) + C8H12O(1334)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1286; RMG #9766 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), C8H12O(1334); C8H11O(1730), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1285 -reaction('C8H11O(1730) + PB10(22) <=> 2BF(1) + C8H12O(1334)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1287; RMG #9773 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), C8H12O(1334); C8H11O(1730), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1286 -reaction('C8H11O(1730) + C8H13O(1335) <=> 2BF(1) + C8H12O(1334)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1288; RMG #10779 -# PDep reaction: PDepNetwork #96 -# Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1730); - -# Reaction 1287 -chebyshev_reaction('C8H12O(1732) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.35700e+00, 1.62600e+00, -1.77900e-01, -4.14600e-02], - [ 9.83100e+00, 4.15300e-01, 1.73800e-01, 1.90100e-02], - [-3.34000e-02, -4.45300e-02, -9.11600e-04, 1.54400e-02], - [-2.76300e-02, -5.89300e-02, -3.07000e-02, -7.50300e-03], - [-2.76800e-03, 3.49600e-03, -3.65500e-03, -5.55500e-03], - [ 8.65500e-04, 1.49400e-02, 7.94000e-03, 1.89500e-03]]) -# Reaction index: Chemkin #1289; RMG #11439 -# PDep reaction: PDepNetwork #100 -# Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1730); - -# Reaction 1288 -chebyshev_reaction('C8H12O(1825) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42800e+01, 1.42600e+00, -2.89600e-01, -8.27100e-02], - [ 2.43500e+01, 5.85300e-01, 2.64900e-01, 4.78000e-02], - [-3.76300e-01, -3.59300e-02, 6.02600e-03, 2.00100e-02], - [-1.82900e-01, -5.45700e-02, -2.68000e-02, -4.30100e-03], - [-1.38400e-01, 1.43000e-02, 2.47300e-03, -2.48700e-03], - [-8.29100e-02, 1.91900e-02, 9.87100e-03, 2.43000e-03]]) -# Reaction index: Chemkin #1290; RMG #12250 -# PDep reaction: PDepNetwork #113 -# Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1730); - -# Reaction 1289 -chebyshev_reaction('C8H12O(1354) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.19600e+01, 1.48000e+00, -2.64700e-01, -7.71000e-02], - [ 1.84600e+01, 5.70600e-01, 2.62500e-01, 5.20800e-02], - [-4.74900e-01, -6.30900e-02, -8.95200e-03, 1.50600e-02], - [-1.70200e-01, -5.95200e-02, -3.10000e-02, -7.71600e-03], - [-4.38000e-02, 1.40700e-02, 2.90700e-03, -2.60500e-03], - [-1.20500e-02, 1.73600e-02, 9.55500e-03, 2.80300e-03]]) -# Reaction index: Chemkin #1291; RMG #14934 -# PDep reaction: PDepNetwork #126 -# Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1730); - -# Reaction 1290 -chebyshev_reaction('C8H12O(1339) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.06200e+01, 1.58500e-01, -4.43500e-01, -4.56100e-02], - [ 3.32900e+01, 1.27900e+00, 2.05300e-01, 1.33200e-02], - [-5.79400e-01, 2.15800e-01, 3.80200e-02, -1.31300e-02], - [-2.81700e-01, -9.36300e-03, 3.02400e-02, -1.15900e-02], - [-1.50500e-01, 4.23600e-02, 2.16600e-02, 6.06700e-03], - [-9.03200e-02, 4.64200e-02, 1.08200e-02, 6.36500e-03]]) -# Reaction index: Chemkin #1292; RMG #16793 -# PDep reaction: PDepNetwork #178 -# Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1730); - -# Reaction 1291 -chebyshev_reaction('C8H12O(1363) (+ M) <=> H_rad(19) + C8H11O(1730) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.72600e+01, 2.01300e-01, -5.03000e-01, -4.34400e-02], - [ 3.14300e+01, 7.45500e-01, 2.79700e-01, 3.50300e-02], - [-5.51500e-01, 3.24500e-01, -5.86100e-02, -1.13000e-02], - [-1.98400e-01, 9.00100e-03, -5.13300e-03, -1.64400e-02], - [-9.10600e-02, 3.60900e-02, 3.56000e-02, -1.10300e-02], - [-5.33100e-02, 4.41600e-02, 1.58600e-02, 4.39900e-03]]) -# Reaction index: Chemkin #1293; RMG #64094 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(14); - -# Reaction 1292 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.17500e+00, 1.27500e+00, -2.85900e-01, 4.18100e-02], - [ 3.47600e+00, 1.21600e+00, -9.50300e-02, -4.94200e-02], - [-8.72000e-01, 6.03600e-01, 3.39500e-02, -4.98200e-02], - [-4.22900e-01, 2.97100e-01, 3.58800e-02, -1.57200e-02], - [-1.69600e-01, 1.06200e-01, 2.71000e-02, -1.06600e-04], - [-7.05800e-02, 2.27500e-03, 2.13900e-02, 2.97300e-03]]) -# Reaction index: Chemkin #1294; RMG #64095 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), 2BF_radical_0(2); - -# Reaction 1293 -chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.87600e+00, 7.46900e-01, -6.84200e-01, -1.20700e-03], - [ 5.72300e+00, 1.59100e+00, 4.62800e-02, -7.57600e-02], - [-6.61000e-01, 6.88600e-01, 1.48800e-01, -4.70700e-02], - [-3.84400e-01, 3.07500e-01, 8.28800e-02, -1.10400e-02], - [-1.00800e-01, 6.29900e-02, 3.33200e-02, 7.94700e-03], - [-3.50400e-02, -3.56000e-02, 1.64000e-02, 9.38600e-03]]) -# Reaction index: Chemkin #1295; RMG #64096 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), 2BF_radical_1(4); - -# Reaction 1294 -chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.50800e+00, 1.01500e+00, -4.57500e-01, -6.48300e-03], - [ 3.93400e+00, 1.49500e+00, 3.91400e-02, -2.54600e-02], - [-7.91700e-01, 5.54800e-01, 4.17000e-02, -3.73300e-02], - [-3.71600e-01, 2.95100e-01, 4.30100e-02, -1.47100e-02], - [-1.62400e-01, 1.19100e-01, 3.65400e-02, 2.81200e-03], - [-8.30700e-02, 7.23100e-04, 2.16300e-02, 4.27100e-03]]) -# Reaction index: Chemkin #1296; RMG #64097 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), 2BF_radical_2(6); - -# Reaction 1295 -chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.33200e-01, 1.02700e-01, -1.77200e-01, 7.40200e-02], - [ 4.19800e+00, 1.44500e+00, -2.39600e-01, -3.97100e-02], - [-8.64900e-01, 7.54800e-01, -2.72000e-02, -5.27200e-02], - [-3.97900e-01, 3.69300e-01, 1.19500e-02, -1.30500e-02], - [-1.25500e-01, 1.55900e-01, 2.01800e-02, -6.66500e-03], - [-5.66500e-02, 2.90200e-02, 2.10000e-02, -4.90600e-03]]) -# Reaction index: Chemkin #1297; RMG #64098 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), 2BF_radical_3(8); - -# Reaction 1296 -chebyshev_reaction('C8H11O(1730) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.27100e-01, -1.54200e-01, -3.82200e-01, 3.18700e-02], - [ 4.51900e+00, 1.86300e+00, -1.80100e-01, -5.40500e-02], - [-7.54200e-01, 7.64100e-01, 5.66900e-02, -5.44800e-02], - [-2.75400e-01, 2.63600e-01, 6.58700e-02, -1.15100e-02], - [-5.91900e-02, 7.85900e-02, 2.23800e-02, 8.74300e-03], - [-5.41800e-02, 1.69000e-02, 3.16000e-03, 6.25700e-03]]) -# Reaction index: Chemkin #1298; RMG #64099 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(10); - -# Reaction 1297 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.00900e+00, 1.52000e+00, -4.48700e-01, -1.30700e-02], - [ 5.66600e+00, 1.36900e+00, 1.44800e-02, -3.60000e-02], - [-7.31200e-01, 5.35700e-01, 1.17900e-01, -3.51400e-02], - [-3.33500e-01, 2.01500e-01, 6.04800e-02, -6.74300e-03], - [-3.77400e-02, 3.53600e-02, 2.01300e-02, 2.90200e-03], - [-1.78300e-02, -2.50400e-02, 1.37300e-02, 5.00500e-03]]) -# Reaction index: Chemkin #1299; RMG #64100 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(12); - -# Reaction 1298 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.72400e+00, -3.21400e-01, -2.05900e-01, 1.92500e-04], - [ 7.88400e+00, 2.91800e+00, -2.15700e-01, -1.22000e-01], - [-7.73800e-02, 6.71300e-01, -6.61000e-02, -5.05900e-04], - [-2.79100e-01, -2.94300e-02, 4.70800e-02, 6.45300e-02], - [-6.06600e-02, 2.58500e-02, 9.16900e-02, 9.71300e-04], - [-4.22200e-02, 1.59900e-02, 3.14800e-02, -2.96000e-02]]) -# Reaction index: Chemkin #1300; RMG #64101 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(1442); - -# Reaction 1299 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.82300e+00, -1.81100e-01, -2.65100e-01, 8.37700e-02], - [ 5.28700e+00, 1.57400e+00, -2.00600e-01, -5.70600e-02], - [-4.95400e-01, 7.77100e-01, -2.21900e-02, -5.66900e-02], - [-3.35100e-01, 3.88800e-01, 1.22100e-02, -1.74400e-02], - [-1.66100e-01, 1.61400e-01, 2.35900e-02, -4.14700e-03], - [-9.27100e-02, 2.92700e-02, 2.33500e-02, -1.85200e-03]]) -# Reaction index: Chemkin #1301; RMG #64102 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(1433); - -# Reaction 1300 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.38500e+00, -4.45300e-01, -4.44800e-01, 1.79700e-02], - [ 3.97900e+00, 1.68900e+00, -1.58500e-01, -4.62000e-02], - [-9.21800e-01, 8.53900e-01, 1.73900e-02, -4.81900e-02], - [-3.72900e-01, 4.31600e-01, 3.86900e-02, -1.16700e-02], - [-1.17700e-01, 1.54100e-01, 2.56700e-02, -2.25500e-03], - [-6.99800e-02, 9.90500e-03, 1.78400e-02, -1.73200e-03]]) -# Reaction index: Chemkin #1302; RMG #64106 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C3H6(177); C8H11O(1730), C5H5O(1326); - -# Reaction 1301 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.43100e-01, -7.79800e-01, -4.59100e-01, -1.08200e-02], - [ 4.61900e+00, 1.61900e+00, 6.25500e-02, -3.19200e-02], - [-6.93800e-01, 5.32200e-01, 6.68300e-02, -3.89200e-02], - [-2.42400e-01, 2.41700e-01, 5.85400e-02, -1.09000e-02], - [-3.20600e-02, 7.50900e-02, 4.04900e-02, 7.66700e-03], - [-2.36000e-02, -2.42300e-02, 1.96300e-02, 7.38200e-03]]) -# Reaction index: Chemkin #1303; RMG #64047 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(1346); - -# Reaction 1302 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.10800e+00, 2.42000e+00, -7.75800e-02, -3.58400e-03], - [-3.64400e-01, 7.15200e-01, -9.95000e-02, -5.59400e-03], - [-6.71400e-01, 4.10600e-01, -3.59000e-02, -1.55800e-02], - [-2.99000e-01, 1.72500e-01, 1.02600e-02, -1.43500e-02], - [-8.46100e-02, 4.44800e-02, 2.45800e-02, -8.64700e-03], - [-5.54100e-03, -7.20000e-03, 2.14400e-02, -2.65300e-03]]) -# Reaction index: Chemkin #1304; RMG #63783 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1374); - -# Reaction 1303 -chebyshev_reaction('C8H11O(1346) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.54800e+00, -6.54300e-01, -5.47500e-01, -2.47600e-02], - [ 7.73800e+00, 1.57500e+00, 1.88400e-02, -5.74300e-02], - [ 1.37800e-01, 4.90300e-01, 1.35500e-01, -4.87500e-02], - [-1.30700e-01, 2.31400e-01, 1.22500e-01, 2.19500e-04], - [-1.05400e-01, 5.36100e-02, 5.12500e-02, 2.33200e-02], - [-6.43300e-02, -4.77700e-02, 3.66800e-03, 1.51100e-02]]) -# Reaction index: Chemkin #1305; RMG #63784 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C2H4(103); C8H11O(1346), C6H7O(1325); - -# Reaction 1304 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.12700e+00, -9.09600e-01, -6.84800e-01, -2.21900e-02], - [ 8.29700e+00, 1.68900e+00, 1.12500e-01, -7.56000e-02], - [-4.17000e-02, 6.01100e-01, 1.90700e-01, -2.99300e-02], - [-2.02700e-01, 2.29000e-01, 9.42100e-02, 1.14100e-03], - [-1.10300e-01, 2.45100e-02, 2.84000e-02, 1.25100e-02], - [-5.70200e-02, -4.74800e-02, 8.13100e-03, 1.10400e-02]]) -# Reaction index: Chemkin #1306; RMG #63785 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1397); - -# Reaction 1305 -chebyshev_reaction('C8H11O(1346) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.32500e+00, -1.45400e+00, -2.26900e-01, 5.78400e-02], - [ 6.78400e+00, 1.74900e+00, -2.06300e-01, -5.45100e-02], - [-2.42100e-01, 7.41400e-01, 2.33900e-02, -5.49300e-02], - [-2.05000e-01, 2.87300e-01, 4.23600e-02, -1.16600e-02], - [-1.10300e-01, 8.71800e-02, 3.41100e-02, -4.17100e-03], - [-6.19900e-02, -1.37000e-02, 2.67600e-02, -2.36600e-03]]) -# Reaction index: Chemkin #1307; RMG #63787 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1422); - -# Reaction 1306 -chebyshev_reaction('C8H11O(1346) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.63800e+00, -1.51600e+00, -3.54000e-01, 3.44500e-02], - [ 7.58100e+00, 2.04500e+00, -2.05400e-01, -9.61400e-02], - [-2.80100e-01, 7.59800e-01, 1.34900e-01, -4.54100e-02], - [-3.37900e-01, 1.62500e-01, 1.01400e-01, 7.77600e-03], - [-1.21100e-01, -9.74900e-03, 2.02900e-02, 1.22300e-02], - [-1.49100e-02, -2.60000e-02, -1.39400e-03, 2.99100e-03]]) -# Reaction index: Chemkin #1308; RMG #63788 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(1423); - -# Reaction 1307 -chebyshev_reaction('C8H11O(1346) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.82000e+00, -1.55300e+00, -2.18000e-01, 6.58100e-02], - [ 6.77200e+00, 1.70900e+00, -2.23800e-01, -5.70400e-02], - [-2.42200e-01, 7.65300e-01, 1.53900e-02, -5.74300e-02], - [-2.01900e-01, 3.09600e-01, 3.92000e-02, -1.15800e-02], - [-1.12900e-01, 9.86600e-02, 3.20000e-02, -4.41600e-03], - [-6.53300e-02, -8.35100e-03, 2.57600e-02, -3.04700e-03]]) -# Reaction index: Chemkin #1309; RMG #63789 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C2H5(127); C8H11O(1346), C6H6O(1445); - -# Reaction 1308 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.49900e+00, -1.91300e+00, -4.23400e-01, 1.55000e-02], - [ 6.61500e+00, 2.16300e+00, -1.07900e-01, -6.21300e-02], - [-4.32200e-01, 7.79700e-01, 7.06600e-02, -4.99600e-02], - [-3.75500e-01, 1.98200e-01, 6.77400e-02, -1.17200e-03], - [-1.65700e-01, 2.37800e-02, 2.62000e-02, 9.99900e-03], - [-2.87500e-02, -5.75300e-03, 6.10900e-03, 2.91900e-03]]) -# Reaction index: Chemkin #1310; RMG #64103 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1374); - -# Reaction 1309 -chebyshev_reaction('C8H11O(1730) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.75300e+00, -6.16500e-01, -5.52700e-01, -2.71600e-02], - [ 6.94500e+00, 1.56600e+00, 2.36400e-02, -5.90200e-02], - [ 6.42700e-02, 4.75300e-01, 1.41600e-01, -4.71400e-02], - [-9.93700e-02, 2.24900e-01, 1.22400e-01, 2.38400e-03], - [-5.09200e-02, 5.06700e-02, 4.82000e-02, 2.37500e-02], - [-5.53100e-02, -4.81400e-02, 2.09600e-03, 1.45600e-02]]) -# Reaction index: Chemkin #1311; RMG #64104 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C2H4(103); C8H11O(1730), C6H7O(1325); - -# Reaction 1310 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.31600e+00, -8.67400e-01, -6.88200e-01, -2.60000e-02], - [ 7.47600e+00, 1.68000e+00, 1.18100e-01, -7.58000e-02], - [-1.17800e-01, 5.83500e-01, 1.93400e-01, -2.78600e-02], - [-1.65200e-01, 2.20900e-01, 9.40900e-02, 2.38000e-03], - [-5.37400e-02, 2.26000e-02, 2.73100e-02, 1.27600e-02], - [-4.84100e-02, -4.73300e-02, 7.14800e-03, 1.10700e-02]]) -# Reaction index: Chemkin #1312; RMG #64105 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1397); - -# Reaction 1311 -chebyshev_reaction('C8H11O(1730) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.54800e+00, -1.40900e+00, -2.35800e-01, 5.60900e-02], - [ 5.98000e+00, 1.75600e+00, -2.03700e-01, -5.71100e-02], - [-3.10700e-01, 7.26100e-01, 2.87700e-02, -5.51400e-02], - [-1.66900e-01, 2.75800e-01, 4.49300e-02, -1.12200e-02], - [-5.25400e-02, 8.09200e-02, 3.49400e-02, -3.80900e-03], - [-5.20300e-02, -1.64900e-02, 2.68800e-02, -1.99700e-03]]) -# Reaction index: Chemkin #1313; RMG #64107 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1422); - -# Reaction 1312 -chebyshev_reaction('C8H11O(1730) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.84700e+00, -1.46800e+00, -3.62600e-01, 3.16700e-02], - [ 6.77300e+00, 2.05000e+00, -2.00000e-01, -9.83600e-02], - [-3.51400e-01, 7.38600e-01, 1.41100e-01, -4.42100e-02], - [-2.98000e-01, 1.47600e-01, 1.02300e-01, 9.03900e-03], - [-6.25800e-02, -1.49800e-02, 1.93500e-02, 1.25000e-02], - [-5.90700e-03, -2.64400e-02, -1.79800e-03, 2.91400e-03]]) -# Reaction index: Chemkin #1314; RMG #64108 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(1423); - -# Reaction 1313 -chebyshev_reaction('C8H11O(1730) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.05100e+00, -1.50900e+00, -2.27400e-01, 6.41500e-02], - [ 5.96700e+00, 1.72000e+00, -2.21700e-01, -5.99100e-02], - [-3.09600e-01, 7.51500e-01, 2.10500e-02, -5.77500e-02], - [-1.63700e-01, 2.98100e-01, 4.20300e-02, -1.12000e-02], - [-5.49900e-02, 9.18900e-02, 3.30000e-02, -4.11400e-03], - [-5.48800e-02, -1.16600e-02, 2.60600e-02, -2.71800e-03]]) -# Reaction index: Chemkin #1315; RMG #64109 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C2H5(127); C8H11O(1730), C6H6O(1445); - -# Reaction 1314 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.30300e-01, -1.86100e+00, -4.31600e-01, 1.33600e-02], - [ 5.81000e+00, 2.17600e+00, -1.05600e-01, -6.51400e-02], - [-5.02200e-01, 7.61100e-01, 7.67300e-02, -4.94300e-02], - [-3.37300e-01, 1.83300e-01, 7.02800e-02, -4.90500e-05], - [-1.05800e-01, 1.70400e-02, 2.61400e-02, 1.02600e-02], - [-1.77700e-02, -8.19500e-03, 5.90600e-03, 2.77400e-03]]) -# Reaction index: Chemkin #1316; RMG #64618 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(14); - -# Reaction 1315 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.39400e+00, 8.30300e-01, -4.81500e-01, -4.19800e-03], - [ 4.11000e+00, 1.45700e+00, -7.04100e-03, -4.68100e-02], - [-8.36400e-01, 6.32400e-01, 5.17200e-02, -4.08500e-02], - [-4.56200e-01, 3.33800e-01, 5.00100e-02, -1.23600e-02], - [-2.30500e-01, 1.12700e-01, 3.07200e-02, 1.95300e-03], - [-9.31500e-02, -8.96000e-03, 1.70900e-02, 3.06100e-03]]) -# Reaction index: Chemkin #1317; RMG #64619 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), 2BF_radical_0(2); - -# Reaction 1316 -chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.56800e+00, 4.61700e-01, -8.23300e-01, -4.79500e-02], - [ 6.29500e+00, 1.73400e+00, 1.04500e-01, -6.37800e-02], - [-6.51400e-01, 6.75000e-01, 1.46400e-01, -4.28000e-02], - [-4.25000e-01, 3.36300e-01, 9.50100e-02, -8.30800e-03], - [-1.60700e-01, 7.18500e-02, 3.75900e-02, 9.26400e-03], - [-5.37500e-02, -4.20500e-02, 1.31900e-02, 8.55300e-03]]) -# Reaction index: Chemkin #1318; RMG #64620 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), 2BF_radical_1(4); - -# Reaction 1317 -chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.25800e+00, 6.23500e-01, -6.29500e-01, -4.84200e-02], - [ 4.54500e+00, 1.70100e+00, 1.14200e-01, -2.13300e-02], - [-7.66400e-01, 5.65800e-01, 4.93300e-02, -3.25100e-02], - [-4.06100e-01, 3.30300e-01, 5.61900e-02, -1.23000e-02], - [-2.22800e-01, 1.26400e-01, 4.02500e-02, 4.66400e-03], - [-1.04600e-01, -9.10500e-03, 1.77000e-02, 4.18200e-03]]) -# Reaction index: Chemkin #1319; RMG #64621 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), 2BF_radical_2(6); - -# Reaction 1318 -chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.20300e-01, -2.98100e-01, -3.56200e-01, 2.79200e-02], - [ 4.82300e+00, 1.66900e+00, -1.53400e-01, -3.44700e-02], - [-8.39500e-01, 7.62800e-01, -1.55000e-02, -4.38400e-02], - [-4.34500e-01, 3.98100e-01, 2.43000e-02, -9.90000e-03], - [-1.85800e-01, 1.61500e-01, 2.37300e-02, -4.67800e-03], - [-7.74700e-02, 1.88900e-02, 1.69600e-02, -4.81100e-03]]) -# Reaction index: Chemkin #1320; RMG #64622 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), 2BF_radical_3(8); - -# Reaction 1319 -chebyshev_reaction('C8H11O(3608) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.97600e-01, -5.07100e-01, -5.43500e-01, -1.54600e-02], - [ 5.12600e+00, 2.05800e+00, -1.00600e-01, -4.43800e-02], - [-7.38600e-01, 7.57200e-01, 6.09400e-02, -4.61300e-02], - [-3.13800e-01, 2.91800e-01, 7.71400e-02, -8.86200e-03], - [-1.18700e-01, 8.58200e-02, 2.58600e-02, 9.87600e-03], - [-7.38500e-02, 8.09300e-03, -7.41800e-04, 5.64800e-03]]) -# Reaction index: Chemkin #1321; RMG #64623 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(10); - -# Reaction 1320 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.70500e+00, 1.23200e+00, -5.89900e-01, -5.93600e-02], - [ 6.23300e+00, 1.50700e+00, 6.78400e-02, -2.76600e-02], - [-7.20000e-01, 5.27200e-01, 1.17000e-01, -3.15300e-02], - [-3.72900e-01, 2.34300e-01, 7.45200e-02, -3.76500e-03], - [-9.69900e-02, 4.65900e-02, 2.59200e-02, 4.80900e-03], - [-3.68000e-02, -3.10700e-02, 1.11200e-02, 4.61000e-03]]) -# Reaction index: Chemkin #1322; RMG #64624 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(12); - -# Reaction 1321 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(12) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.38600e+00, -5.47200e-01, -3.09600e-01, -3.47800e-02], - [ 8.45200e+00, 3.05500e+00, -1.63000e-01, -1.15300e-01], - [-9.97600e-02, 6.05200e-01, -1.00300e-01, -6.77900e-03], - [-3.17500e-01, 8.52700e-03, 6.79600e-02, 7.44600e-02], - [-1.15900e-01, 4.40900e-02, 1.01500e-01, 3.47400e-03], - [-6.52000e-02, 1.01400e-03, 2.21100e-02, -3.38900e-02]]) -# Reaction index: Chemkin #1323; RMG #64625 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(1442); - -# Reaction 1322 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.57900e+00, -5.86900e-01, -4.46800e-01, 3.64500e-02], - [ 5.91300e+00, 1.79900e+00, -1.13300e-01, -5.12400e-02], - [-4.68400e-01, 7.87300e-01, -9.08600e-03, -4.72200e-02], - [-3.71000e-01, 4.18400e-01, 2.50600e-02, -1.40800e-02], - [-2.26400e-01, 1.66600e-01, 2.70100e-02, -2.15300e-03], - [-1.13700e-01, 1.86500e-02, 1.90900e-02, -1.81100e-03]]) -# Reaction index: Chemkin #1324; RMG #64626 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(1433); - -# Reaction 1323 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.41700e-01, -8.29700e-01, -6.16100e-01, -2.68800e-02], - [ 4.60000e+00, 1.90900e+00, -7.31400e-02, -3.98700e-02], - [-9.00800e-01, 8.55200e-01, 2.56900e-02, -3.97800e-02], - [-4.11500e-01, 4.57500e-01, 4.95700e-02, -8.79200e-03], - [-1.78200e-01, 1.59400e-01, 2.88300e-02, -5.74900e-04], - [-9.03600e-02, 4.76100e-04, 1.38800e-02, -1.89200e-03]]) -# Reaction index: Chemkin #1325; RMG #64630 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), C5H5O(1326); - -# Reaction 1324 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.56400e+00, -1.11700e+00, -6.12600e-01, -5.31000e-02], - [ 5.21500e+00, 1.81300e+00, 1.33300e-01, -2.57200e-02], - [-6.81100e-01, 5.28600e-01, 6.86300e-02, -3.42200e-02], - [-2.82800e-01, 2.72400e-01, 7.07000e-02, -8.29500e-03], - [-9.41500e-02, 8.26100e-02, 4.41800e-02, 9.07400e-03], - [-4.46700e-02, -3.23300e-02, 1.60000e-02, 6.72000e-03]]) -# Reaction index: Chemkin #1326; RMG #64617 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(1346); - -# Reaction 1325 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.23400e+00, 1.50600e+00, -2.63200e-01, -1.03300e-02], - [ 1.60100e+00, 1.38400e+00, -7.44100e-02, -4.57500e-02], - [-8.38100e-01, 5.06700e-01, 2.09900e-02, -1.53200e-02], - [-3.76100e-01, 2.03800e-01, 3.12700e-02, -8.66900e-03], - [-1.48400e-01, 4.81200e-02, 3.16700e-02, -3.62900e-03], - [-2.95200e-02, -2.31200e-02, 2.06800e-02, 7.23000e-04]]) -# Reaction index: Chemkin #1327; RMG #64048 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(3608); - -# Reaction 1326 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(3608) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.49000e+00, 1.61400e+00, -2.46200e-01, 9.30400e-04], - [ 1.41200e+00, 1.37500e+00, -7.83200e-02, -5.10400e-02], - [-7.84900e-01, 4.75900e-01, 2.75100e-02, -1.49600e-02], - [-3.15500e-01, 1.80400e-01, 3.21900e-02, -1.11900e-02], - [-8.95100e-02, 4.10200e-02, 3.31200e-02, -3.78400e-03], - [-1.81100e-02, -2.26000e-02, 2.16700e-02, 2.06900e-03]]) -# Reaction index: Chemkin #1328; RMG #64627 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1374); - -# Reaction 1327 -chebyshev_reaction('C8H11O(3608) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.43700e+00, -8.74400e-01, -6.77900e-01, -6.93700e-02], - [ 7.51900e+00, 1.73200e+00, 8.61000e-02, -4.91000e-02], - [ 6.41700e-02, 4.51700e-01, 1.36900e-01, -4.18100e-02], - [-1.49000e-01, 2.44200e-01, 1.32000e-01, 5.00200e-03], - [-1.16600e-01, 5.48700e-02, 5.00900e-02, 2.36900e-02], - [-7.50100e-02, -5.35500e-02, -1.38300e-03, 1.28900e-02]]) -# Reaction index: Chemkin #1329; RMG #64628 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C2H4(103); C8H11O(3608), C6H7O(1325); - -# Reaction 1328 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.97900e+00, -1.08300e+00, -7.96700e-01, -6.68400e-02], - [ 8.02600e+00, 1.78900e+00, 1.60600e-01, -6.47500e-02], - [-1.16500e-01, 5.61500e-01, 1.84900e-01, -2.74400e-02], - [-2.12000e-01, 2.46000e-01, 1.05900e-01, 5.29800e-03], - [-1.16000e-01, 3.08700e-02, 3.18900e-02, 1.42900e-02], - [-6.70700e-02, -5.21100e-02, 4.57100e-03, 1.00800e-02]]) -# Reaction index: Chemkin #1330; RMG #64629 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1397); - -# Reaction 1329 -chebyshev_reaction('C8H11O(3608) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.24300e+00, -1.69700e+00, -3.72900e-01, 1.14600e-02], - [ 6.56600e+00, 1.93100e+00, -1.33500e-01, -4.56300e-02], - [-3.07900e-01, 7.05400e-01, 2.46900e-02, -4.97000e-02], - [-2.12100e-01, 3.00400e-01, 5.54000e-02, -8.75400e-03], - [-1.15400e-01, 8.82000e-02, 3.88100e-02, -2.19100e-03], - [-7.23200e-02, -2.33900e-02, 2.34000e-02, -2.66100e-03]]) -# Reaction index: Chemkin #1331; RMG #64631 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1422); - -# Reaction 1330 -chebyshev_reaction('C8H11O(3608) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.52600e+00, -1.72300e+00, -4.86200e-01, -1.20100e-02], - [ 7.34800e+00, 2.20600e+00, -1.35100e-01, -8.39100e-02], - [-3.53900e-01, 7.11400e-01, 1.31800e-01, -4.05900e-02], - [-3.46300e-01, 1.70100e-01, 1.11000e-01, 1.02400e-02], - [-1.25500e-01, -7.24000e-03, 2.34100e-02, 1.36500e-02], - [-2.51000e-02, -3.18400e-02, -4.41700e-03, 2.26500e-03]]) -# Reaction index: Chemkin #1332; RMG #64632 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(1423); - -# Reaction 1331 -chebyshev_reaction('C8H11O(3608) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.75500e+00, -1.81300e+00, -3.71600e-01, 1.88100e-02], - [ 6.56100e+00, 1.90600e+00, -1.47600e-01, -4.92000e-02], - [-3.04700e-01, 7.33200e-01, 1.89200e-02, -5.12100e-02], - [-2.08100e-01, 3.22400e-01, 5.22000e-02, -8.73800e-03], - [-1.17300e-01, 9.91700e-02, 3.67600e-02, -2.58800e-03], - [-7.50500e-02, -1.87300e-02, 2.25500e-02, -3.28600e-03]]) -# Reaction index: Chemkin #1333; RMG #64633 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C2H5(127); C8H11O(3608), C6H6O(1445); - -# Reaction 1332 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.42700e+00, -2.15700e+00, -5.68500e-01, -2.90100e-02], - [ 6.40500e+00, 2.36400e+00, -3.12800e-02, -5.50600e-02], - [-5.04100e-01, 7.31700e-01, 6.88500e-02, -4.36500e-02], - [-3.83700e-01, 2.04400e-01, 7.83800e-02, 1.91300e-03], - [-1.66400e-01, 2.69000e-02, 3.07500e-02, 1.13400e-02], - [-3.68900e-02, -1.39900e-02, 2.88100e-03, 1.93900e-03]]) -# Reaction index: Chemkin #1334; RMG #64943 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), CdCCdCCJdO(406); - -# Reaction 1333 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C3H6(177) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.61200e+00, -5.51800e-01, -5.77500e-01, -6.05900e-02], - [ 4.49600e+00, 1.57100e+00, 9.51300e-02, -5.12700e-02], - [-3.91600e-02, 4.49600e-01, 1.15400e-01, -1.92100e-02], - [-1.07500e-01, 1.59400e-01, 7.64300e-02, 4.72100e-04], - [-1.07600e-01, 7.19900e-03, 3.64600e-02, 1.21000e-02], - [-4.90000e-02, -3.49900e-02, 9.53300e-03, 8.78000e-03]]) -# Reaction index: Chemkin #1335; RMG #64970 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), CdCCdCCJdO(406); - -# Reaction 1334 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C3H6(177) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.79900e+00, -1.49400e-02, -3.84500e-01, -2.55900e-02], - [ 4.27100e+00, 1.15600e+00, 3.27000e-02, -3.23300e-02], - [ 1.50500e-02, 4.93500e-01, 8.64500e-02, -2.66500e-02], - [-1.31200e-01, 1.38600e-01, 6.35200e-02, -3.16000e-03], - [-1.03200e-01, -4.43900e-03, 3.02000e-02, 9.20900e-03], - [-3.07500e-02, -2.75000e-02, 1.17100e-02, 6.95300e-03]]) -# Reaction index: Chemkin #1336; RMG #65626 -# PDep reaction: PDepNetwork #807 -# Flux pairs: C6H7O3(2382), O2(16); C6H7O3(2382), C6H7O(1786); - -# Reaction 1335 -chebyshev_reaction('C6H7O3(2382) (+ M) <=> O2(16) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.36000e+00, 3.60100e-02, -3.93100e-01, -1.38000e-02], - [ 2.16300e+00, 1.43400e+00, 3.32900e-02, -7.67700e-02], - [-3.05900e-01, 2.89400e-01, 1.47700e-01, -7.93900e-03], - [-1.38000e-01, 8.21200e-02, 7.03300e-02, 1.32400e-02], - [-5.30200e-02, 7.01600e-03, 2.16300e-02, 1.28500e-02], - [-1.36600e-02, -3.32100e-02, -3.76500e-04, 8.77300e-03]]) -# Reaction index: Chemkin #1337; RMG #65583 -# PDep reaction: PDepNetwork #807 -# Flux pairs: C6H7O3(2382), C6H7O3(1959); - -# Reaction 1336 -chebyshev_reaction('C6H7O3(2382) (+ M) <=> C6H7O3(1959) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.89100e+00, 1.71300e+00, -3.39700e-01, -2.98200e-03], - [ 4.84200e-01, 1.51500e+00, -3.22900e-02, -7.47500e-02], - [-6.75400e-01, 4.70000e-01, 1.11500e-01, -2.11200e-02], - [-3.19300e-01, 1.39200e-01, 7.38600e-02, 5.44100e-03], - [-1.15800e-01, 2.28100e-03, 3.62400e-02, 1.05500e-02], - [-1.01500e-02, -4.66700e-02, 1.07600e-02, 9.36300e-03]]) -# Reaction index: Chemkin #1338; RMG #65625 -# PDep reaction: PDepNetwork #807 -# Flux pairs: C6H7O3(2382), hydroperoxyl(17); C6H7O3(2382), C6H6O(1445); - -# Reaction 1337 -chebyshev_reaction('C6H7O3(2382) (+ M) <=> hydroperoxyl(17) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.61400e+00, 6.59700e-01, -4.56000e-01, -4.54700e-02], - [ 4.75000e+00, 9.81700e-01, 1.92600e-01, -5.49700e-02], - [ 2.52300e-02, 1.67000e-01, 1.26200e-01, 2.33900e-02], - [-5.70700e-02, 8.46200e-02, 4.50900e-02, 1.78200e-02], - [-3.02100e-02, 1.12000e-02, 1.25700e-02, 8.51500e-03], - [-1.80200e-03, -2.97100e-02, -5.03100e-03, 4.79100e-03]]) -# Reaction index: Chemkin #1339; RMG #66790 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), C8H10O(1374); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1338 -reaction('OH_rad(18) + 2BF_radical_0(2) <=> H2O(27) + C8H10O(1374)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1340; RMG #66794 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1374); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1339 -reaction('OH_rad(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1374)', [2.169000e+13, 0.0, 1.083]) -# Reaction index: Chemkin #1341; RMG #66889 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), C8H10O(1397); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1340 -reaction('OH_rad(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1397)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1342; RMG #66890 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1397); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1341 -reaction('OH_rad(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1397)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1343; RMG #66900 -# Template reaction: Disproportionation -# Flux pairs: OH_rad(18), H2O(27); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C - -# Reaction 1342 -reaction('OH_rad(18) + C7H13O(10279) <=> H2O(27) + C7H12O(3335)', [2.410000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1344; RMG #67424 -# PDep reaction: PDepNetwork #909 -# Flux pairs: C8H10O(1890), C8H10O(1422); - -# Reaction 1343 -chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.71900e+01, -1.00400e-01, -4.38200e-01, 8.04100e-02], - [ 2.23700e+01, 1.59700e+00, -8.69300e-03, -4.25100e-02], - [-1.50600e+00, 3.83800e-01, 1.34000e-01, -1.78000e-02], - [-6.46000e-01, -1.98800e-02, 6.33100e-02, -8.10500e-04], - [-1.85900e-01, -7.63400e-03, -3.97000e-03, -2.70400e-03], - [-6.79400e-02, 4.73500e-02, -1.64400e-02, -3.02600e-03]]) -# Reaction index: Chemkin #1345; RMG #23477 -# PDep reaction: PDepNetwork #263 -# Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); - -# Reaction 1344 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.51600e+01, -4.22900e-01, -2.14600e-01, -5.80900e-02], - [ 2.15400e+01, 2.94000e-01, 1.24300e-01, 1.12100e-02], - [ 3.44700e-01, 6.53700e-02, 4.22900e-02, 1.74100e-02], - [ 1.00000e-02, 1.27100e-02, 1.13900e-02, 7.74500e-03], - [-1.69400e-02, -1.00200e-03, 1.16700e-03, 2.25800e-03], - [-7.54700e-03, -2.85000e-03, -1.21500e-03, 1.17800e-04]], - options='duplicate') -# Reaction index: Chemkin #1346; RMG #23780 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); - -# Reaction 1345 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.69600e+01, 6.37200e-01, -3.68900e-01, -4.43500e-02], - [ 1.90600e+01, 1.23400e+00, 1.78200e-01, -3.40600e-02], - [-7.27800e-01, 1.10600e-01, 1.22100e-01, 2.09500e-02], - [-2.96200e-01, -1.01000e-01, 4.68400e-03, 2.10100e-02], - [-8.46700e-02, -2.76200e-02, -1.84900e-02, 1.06000e-03], - [-4.83500e-02, 1.84900e-02, -1.32000e-03, -3.29100e-03]], - options='duplicate') -# Reaction index: Chemkin #1347; RMG #44879 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(1890); - -# Reaction 1346 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.89700e+01, 3.64900e-01, -5.83600e-01, 7.40100e-02], - [ 2.38400e+01, 1.35100e+00, 9.84300e-02, -7.47100e-02], - [-1.26600e+00, 2.53400e-01, 1.28900e-01, -7.04100e-03], - [-5.41400e-01, 3.71600e-02, 2.20800e-02, 1.48800e-03], - [-1.94000e-01, 8.86300e-02, -2.05800e-02, -9.01900e-03], - [-9.62500e-02, 9.01400e-02, -1.18700e-02, -6.67800e-03]]) -# Reaction index: Chemkin #1348; RMG #67425 -# PDep reaction: PDepNetwork #909 -# Flux pairs: C8H10O(1890), C8H10O(1397); - -# Reaction 1347 -chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.19500e+00, 1.82700e-01, -2.91900e-02, 7.43600e-03], - [ 9.30700e+00, 3.28900e-01, -5.08300e-02, 1.26700e-02], - [-4.05300e-01, 2.51300e-01, -3.05600e-02, 5.52900e-03], - [-3.06900e-01, 1.59500e-01, -8.07800e-03, -7.83900e-04], - [-2.08700e-01, 8.30900e-02, 6.28100e-03, -3.57000e-03], - [-1.29500e-01, 3.42600e-02, 9.77800e-03, -2.96800e-03]]) -# Reaction index: Chemkin #1349; RMG #45285 -# PDep reaction: PDepNetwork #492 -# Flux pairs: C8H10O(8037), C8H10O(1890); - -# Reaction 1348 -chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46200e+00, -3.27400e-01, -2.66400e-01, -3.86100e-02], - [ 8.90200e+00, 7.18800e-01, 6.89200e-02, 1.98200e-03], - [-4.37000e-01, 2.40900e-01, -1.34200e-02, 2.67900e-02], - [-4.02100e-01, 1.70400e-01, -3.81900e-03, 1.79500e-03], - [-2.30400e-01, 1.00300e-01, 1.59600e-02, -2.85200e-03], - [-1.14900e-01, 3.16500e-02, 1.25000e-02, -1.27700e-03]]) -# Reaction index: Chemkin #1350; RMG #47789 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(1890); - -# Reaction 1349 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.18000e+00, 1.29700e+00, -2.88800e-01, 5.10500e-02], - [-1.69800e+00, 1.26400e+00, -2.74700e-02, -4.56800e-02], - [-1.28300e+00, 4.16900e-01, 8.71300e-02, -2.15900e-02], - [-6.21800e-01, 8.34100e-02, 4.56200e-02, -3.50400e-03], - [-2.16100e-01, 3.70500e-02, -2.34500e-03, -1.92000e-03], - [-7.44000e-02, 4.15800e-02, -1.17600e-02, -2.14200e-03]]) -# Reaction index: Chemkin #1351; RMG #39771 -# PDep reaction: PDepNetwork #213 -# Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); - -# Reaction 1350 -chebyshev_reaction('O2(16) + CdCCdCCJdO(406) (+ M) <=> C5H5O3(3170) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.17100e+01, 1.24800e+00, -1.90800e-01, -1.64700e-02], - [-1.09300e+00, 6.62100e-01, 9.09300e-02, -2.71000e-02], - [-3.47500e-01, 1.00600e-01, 6.64900e-02, 1.37300e-02], - [-1.08300e-01, -6.42900e-03, 1.86400e-02, 1.13200e-02], - [-7.65300e-04, -3.49400e-02, -4.14200e-03, 4.91300e-03], - [ 2.69300e-02, -2.41700e-02, -1.04500e-02, -1.31800e-04]], - options='duplicate') -# Reaction index: Chemkin #1352; RMG #43810 -# PDep reaction: PDepNetwork #212 -# Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); - -# Reaction 1351 -chebyshev_reaction('O2(16) + CdCCdCCJdO(406) (+ M) <=> C5H5O3(3170) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.17100e+01, 1.25000e+00, -1.91100e-01, -1.64700e-02], - [-1.09100e+00, 6.59800e-01, 9.16200e-02, -2.72400e-02], - [-3.45300e-01, 9.89200e-02, 6.59600e-02, 1.39800e-02], - [-1.09100e-01, -5.61900e-03, 1.86000e-02, 1.12500e-02], - [-2.16900e-03, -3.38400e-02, -3.88200e-03, 4.82700e-03], - [ 2.68900e-02, -2.42200e-02, -1.04000e-02, -1.17600e-04]], - options='duplicate') -# Reaction index: Chemkin #1353; RMG #68522 -# PDep reaction: PDepNetwork #912 -# Flux pairs: C6H10(2733), C#CCCCC(1348); - -# Reaction 1352 -chebyshev_reaction('C6H10(2733) (+ M) <=> C#CCCCC(1348) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.38700e+00, 1.36400e+00, -1.91300e-01, -1.80700e-02], - [ 1.42300e+00, 7.33200e-01, 7.57000e-02, -2.11000e-02], - [-3.24900e-01, 1.00600e-01, 3.48800e-02, 1.91000e-02], - [-1.60300e-01, 5.59200e-02, -2.03100e-03, 9.58800e-03], - [-8.36900e-02, 3.92300e-02, -8.72900e-03, 2.71000e-03], - [-2.44400e-02, 1.74600e-02, -1.09400e-02, -6.89800e-04]]) -# Reaction index: Chemkin #1354; RMG #21379 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(3731); - -# Reaction 1353 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(3731) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.08700e-01, 3.15700e-01, -7.81200e-01, -2.76400e-02], - [ 9.54100e+00, 1.68200e+00, 3.98000e-02, -6.39700e-02], - [-6.09000e-01, 6.86900e-01, 1.08500e-01, -5.64700e-02], - [-4.05300e-01, 3.53100e-01, 8.62600e-02, -1.52300e-02], - [-2.08700e-01, 8.37400e-02, 4.09500e-02, 8.02800e-03], - [-9.69900e-02, -3.52500e-02, 1.67000e-02, 8.64900e-03]]) -# Reaction index: Chemkin #1355; RMG #64091 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(3731); - -# Reaction 1354 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(3731) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.35000e+00, 1.06600e+00, -6.12100e-01, -2.94600e-02], - [ 3.98400e+00, 1.48500e+00, 2.52900e-02, -6.00900e-02], - [-4.43200e-01, 4.88500e-01, 7.56300e-02, -3.07900e-02], - [-2.68600e-01, 2.49800e-01, 6.71500e-02, -1.87500e-02], - [-1.27400e-01, 5.34600e-02, 4.55200e-02, 2.14900e-03], - [-4.82500e-02, -3.29900e-02, 2.00500e-02, 8.57900e-03]]) -# Reaction index: Chemkin #1356; RMG #70243 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), 2BF_radical_0(2); - -# Reaction 1355 -chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_0(2) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.00100e+01, -3.93800e-02, -1.10600e+00, -7.69800e-02], - [ 1.15400e+01, 1.88300e+00, 1.64200e-01, -7.57500e-02], - [-4.90900e-01, 7.28300e-01, 2.02800e-01, -4.93400e-02], - [-3.46300e-01, 3.72300e-01, 1.21200e-01, -8.67300e-03], - [-1.23000e-01, 6.33100e-02, 3.93200e-02, 1.29800e-02], - [-6.18300e-02, -5.71200e-02, 9.54100e-03, 1.23900e-02]]) -# Reaction index: Chemkin #1357; RMG #70244 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), 2BF_radical_1(4); - -# Reaction 1356 -chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_1(4) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.96000e+00, 1.42200e-01, -9.10500e-01, -6.89200e-02], - [ 9.87000e+00, 1.88500e+00, 1.56000e-01, -3.66500e-02], - [-5.24100e-01, 6.17100e-01, 9.93700e-02, -5.05300e-02], - [-3.02500e-01, 3.57000e-01, 8.98900e-02, -1.60200e-02], - [-1.76700e-01, 9.98600e-02, 4.83300e-02, 1.08000e-02], - [-1.05800e-01, -3.72400e-02, 1.65500e-02, 9.48300e-03]]) -# Reaction index: Chemkin #1358; RMG #70245 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), 2BF_radical_2(6); - -# Reaction 1357 -chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_2(6) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.91800e+00, -7.73800e-01, -6.71100e-01, 1.01600e-02], - [ 1.01500e+01, 1.92300e+00, -1.22200e-01, -5.31400e-02], - [-6.27500e-01, 8.43800e-01, 3.91100e-02, -6.26800e-02], - [-3.49700e-01, 4.30800e-01, 6.12200e-02, -1.58700e-02], - [-1.42500e-01, 1.32200e-01, 3.71300e-02, -4.54700e-04], - [-7.54700e-02, -1.70400e-02, 2.15500e-02, 8.21500e-07]]) -# Reaction index: Chemkin #1359; RMG #70246 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), 2BF_radical_3(8); - -# Reaction 1358 -chebyshev_reaction('C8H11O(3731) (+ M) <=> 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.11800e+00, -9.46800e-01, -8.57400e-01, -3.74600e-02], - [ 1.04000e+01, 2.30700e+00, -6.10300e-02, -6.27100e-02], - [-5.46500e-01, 8.12800e-01, 1.23500e-01, -5.96400e-02], - [-2.13600e-01, 3.02700e-01, 1.09300e-01, -8.81000e-03], - [-6.52600e-02, 5.39500e-02, 3.03200e-02, 1.51400e-02], - [-7.39100e-02, -2.09100e-02, 3.50200e-04, 8.16200e-03]]) -# Reaction index: Chemkin #1360; RMG #64465 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(3731); - -# Reaction 1359 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(3731) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.84600e+00, 8.97000e-01, -8.21000e-01, -1.04100e-01], - [ 1.12900e+01, 1.69300e+00, 1.57800e-01, -3.91800e-02], - [-6.21100e-01, 5.68700e-01, 1.75900e-01, -1.90300e-02], - [-3.49100e-01, 2.63400e-01, 1.02500e-01, 5.00400e-03], - [-6.86900e-02, 4.45700e-02, 2.92800e-02, 9.07400e-03], - [-3.93700e-02, -4.25200e-02, 5.57900e-03, 6.27300e-03]]) -# Reaction index: Chemkin #1361; RMG #64486 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C8H11O(3731); - -# Reaction 1360 -chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(3731) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.94000e+00, 1.22300e+00, -9.36500e-01, -1.57700e-01], - [ 9.58600e+00, 1.43100e+00, 2.99300e-01, -1.31500e-02], - [-3.16500e-01, 3.63600e-01, 8.96200e-02, -8.62600e-03], - [-2.65200e-01, 2.69700e-01, 9.11300e-02, -3.13800e-04], - [-1.97800e-01, 8.70500e-02, 5.44300e-02, 1.21600e-02], - [-1.15500e-01, -2.65000e-02, 1.28000e-02, 8.95500e-03]]) -# Reaction index: Chemkin #1362; RMG #70249 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C8H11O(1442); - -# Reaction 1361 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(1442) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.22900e+01, -1.06000e+00, -7.64700e-01, 1.61000e-02], - [ 1.12300e+01, 2.05900e+00, -8.17700e-02, -6.88500e-02], - [-2.54800e-01, 8.71800e-01, 4.58500e-02, -6.50500e-02], - [-2.85400e-01, 4.52600e-01, 6.20800e-02, -1.97800e-02], - [-1.83000e-01, 1.37200e-01, 4.00500e-02, 2.11600e-03], - [-1.11500e-01, -1.80400e-02, 2.33000e-02, 2.93900e-03]]) -# Reaction index: Chemkin #1363; RMG #70250 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C8H11O(1433); - -# Reaction 1362 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(1433) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.03300e+00, -1.28800e+00, -9.24700e-01, -4.57900e-02], - [ 9.92500e+00, 2.15700e+00, -3.99300e-02, -5.72300e-02], - [-6.95800e-01, 9.26800e-01, 8.01800e-02, -5.69400e-02], - [-3.30500e-01, 4.85400e-01, 8.59300e-02, -1.40800e-02], - [-1.35900e-01, 1.29000e-01, 4.14100e-02, 3.32700e-03], - [-8.85600e-02, -3.50200e-02, 1.78900e-02, 2.49200e-03]]) -# Reaction index: Chemkin #1364; RMG #70254 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C3H6(177); C8H11O(3731), C5H5O(1326); - -# Reaction 1363 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C3H6(177) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.13600e+00, -1.60200e+00, -8.88900e-01, -7.42600e-02], - [ 1.05600e+01, 1.95200e+00, 1.81100e-01, -3.95000e-02], - [-4.70000e-01, 5.71100e-01, 1.23800e-01, -4.85100e-02], - [-2.01000e-01, 3.06700e-01, 1.02600e-01, -9.68200e-03], - [-6.30100e-02, 6.98500e-02, 4.83600e-02, 1.47900e-02], - [-5.83600e-02, -4.69800e-02, 1.26600e-02, 1.10100e-02]]) -# Reaction index: Chemkin #1365; RMG #64570 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(3731); - -# Reaction 1364 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(3731) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.80700e+00, 1.33500e+00, -5.53500e-01, -4.50000e-02], - [ 3.03500e+00, 1.55900e+00, 8.26100e-02, -5.03300e-02], - [-5.73400e-01, 4.85200e-01, 9.89800e-02, -1.51400e-02], - [-2.51500e-01, 2.23700e-01, 6.96200e-02, -8.41700e-03], - [-6.46000e-02, 3.24400e-02, 3.83700e-02, 5.93500e-03], - [-2.27700e-02, -4.46200e-02, 1.27100e-02, 8.11700e-03]]) -# Reaction index: Chemkin #1366; RMG #64598 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(3731); - -# Reaction 1365 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(3731) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.23000e+00, 1.76600e+00, -4.36900e-01, -5.34300e-03], - [ 3.11500e+00, 9.51000e-01, -3.09100e-02, -4.41200e-02], - [-3.50800e-01, 4.43000e-01, 3.12500e-02, -3.73000e-02], - [-2.63700e-01, 2.28100e-01, 5.11300e-02, -2.70800e-02], - [-1.17700e-01, 5.43300e-02, 4.50400e-02, -1.60800e-03], - [-3.24500e-02, -1.69600e-02, 2.51800e-02, 8.90900e-03]]) -# Reaction index: Chemkin #1367; RMG #70251 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1374); - -# Reaction 1366 -chebyshev_reaction('C8H11O(3731) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.17600e+01, -1.39600e+00, -9.57100e-01, -9.26400e-02], - [ 1.28600e+01, 1.83300e+00, 1.51900e-01, -6.32000e-02], - [ 1.44200e-01, 5.46900e-01, 2.09900e-01, -4.76800e-02], - [-1.45000e-01, 3.22000e-01, 1.51100e-01, 8.21200e-03], - [-1.09200e-01, 6.15600e-02, 4.08800e-02, 2.47700e-02], - [-9.17200e-02, -6.37400e-02, -3.90900e-03, 1.28500e-02]]) -# Reaction index: Chemkin #1368; RMG #70252 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C2H4(103); C8H11O(3731), C6H7O(1325); - -# Reaction 1367 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.12200e+01, -1.60300e+00, -1.06600e+00, -9.44400e-02], - [ 1.32300e+01, 1.90800e+00, 2.24400e-01, -7.43400e-02], - [-2.20200e-02, 6.31100e-01, 2.39700e-01, -3.12900e-02], - [-1.68000e-01, 3.09300e-01, 1.25500e-01, 4.44400e-03], - [-1.00200e-01, 4.41900e-02, 3.14900e-02, 1.53700e-02], - [-8.66000e-02, -5.97000e-02, 2.51700e-03, 1.27600e-02]]) -# Reaction index: Chemkin #1369; RMG #70253 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1397); - -# Reaction 1368 -chebyshev_reaction('C8H11O(3731) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.06600e+01, -2.18800e+00, -6.71400e-01, -6.30300e-03], - [ 1.18900e+01, 2.08900e+00, -7.81800e-02, -6.16700e-02], - [-1.66200e-01, 7.62000e-01, 9.49000e-02, -6.34400e-02], - [-1.58700e-01, 3.38200e-01, 9.21300e-02, -1.13100e-02], - [-9.25200e-02, 7.67500e-02, 4.76100e-02, 2.09600e-03], - [-8.84300e-02, -4.09600e-02, 2.36100e-02, 2.80000e-03]]) -# Reaction index: Chemkin #1370; RMG #70255 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1422); - -# Reaction 1369 -chebyshev_reaction('C8H11O(3731) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.08700e+01, -2.19700e+00, -7.83600e-01, -3.40600e-02], - [ 1.26300e+01, 2.36800e+00, -6.32600e-02, -1.00200e-01], - [-2.32000e-01, 7.43300e-01, 2.07500e-01, -4.71400e-02], - [-2.87600e-01, 1.94000e-01, 1.35400e-01, 1.24200e-02], - [-1.02600e-01, -7.57200e-03, 2.18000e-02, 1.63300e-02], - [-4.81900e-02, -3.58800e-02, -4.97300e-03, 4.38000e-03]]) -# Reaction index: Chemkin #1371; RMG #70256 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(1423); - -# Reaction 1370 -chebyshev_reaction('C8H11O(3731) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.21900e+00, -2.30200e+00, -6.73600e-01, 5.53700e-04], - [ 1.18900e+01, 2.07600e+00, -9.49600e-02, -6.58200e-02], - [-1.50100e-01, 7.87900e-01, 8.83600e-02, -6.50000e-02], - [-1.48600e-01, 3.55200e-01, 8.95700e-02, -1.17000e-02], - [-8.91700e-02, 8.29000e-02, 4.64900e-02, 1.57200e-03], - [-8.73900e-02, -3.94300e-02, 2.36200e-02, 2.05600e-03]]) -# Reaction index: Chemkin #1372; RMG #70257 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C2H5(127); C8H11O(3731), C6H6O(1445); - -# Reaction 1371 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C2H5(127) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.89200e+00, -2.60700e+00, -8.63700e-01, -5.03200e-02], - [ 1.17400e+01, 2.53800e+00, 2.18800e-02, -7.23200e-02], - [-3.60700e-01, 7.57300e-01, 1.40700e-01, -5.25700e-02], - [-3.18400e-01, 2.20400e-01, 1.11900e-01, 2.85800e-03], - [-1.26500e-01, 1.15500e-02, 3.27700e-02, 1.47600e-02], - [-4.82400e-02, -2.93200e-02, 1.89600e-03, 4.16000e-03]]) -# Reaction index: Chemkin #1373; RMG #41295 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(7420); - -# Reaction 1372 -chebyshev_reaction('C8H11O(14) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.36100e+00, -7.69400e-01, -7.71600e-01, -5.67700e-02], - [ 1.31300e+01, 1.48400e+00, 1.25600e-01, -6.81700e-02], - [ 4.40100e-02, 4.93900e-01, 1.85300e-01, -3.48900e-02], - [-1.98700e-01, 2.37300e-01, 1.01900e-01, 7.40000e-03], - [-1.84100e-01, 4.36000e-02, 2.89800e-02, 1.35000e-02], - [-1.23900e-01, -3.84400e-02, 5.58200e-03, 9.99400e-03]]) -# Reaction index: Chemkin #1374; RMG #64905 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(7420); - -# Reaction 1373 -chebyshev_reaction('C8H11O(3608) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.64800e-01, 3.98400e-01, -4.91600e-01, -1.77300e-02], - [ 8.38400e+00, 6.50300e-01, 6.39200e-02, -5.01000e-02], - [ 3.35000e-01, 3.85200e-01, 1.13100e-01, -3.44600e-02], - [-1.29700e-01, 2.36000e-01, 7.71300e-02, -6.80500e-03], - [-1.26500e-01, 5.02500e-02, 3.46900e-02, 1.12100e-02], - [-5.77600e-02, -2.91700e-02, 1.17700e-02, 1.44000e-02]]) -# Reaction index: Chemkin #1375; RMG #65082 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(7420); - -# Reaction 1374 -chebyshev_reaction('C8H11O(1346) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.62400e-01, 1.08200e-01, -6.31800e-01, -6.04200e-02], - [ 8.76500e+00, 8.58900e-01, 1.48000e-01, -3.68500e-02], - [ 3.03300e-01, 3.66100e-01, 1.13400e-01, -2.58900e-02], - [-1.30100e-01, 2.58300e-01, 8.63000e-02, -4.80600e-03], - [-1.38800e-01, 5.46700e-02, 3.74800e-02, 1.21800e-02], - [-7.28500e-02, -3.71600e-02, 7.58600e-03, 1.30200e-02]]) -# Reaction index: Chemkin #1376; RMG #69849 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(7420); - -# Reaction 1375 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.66800e+01, -1.01400e+00, -9.71000e-01, -1.20300e-01], - [ 2.02700e+01, 1.71000e+00, 2.77700e-01, -5.53600e-02], - [-7.10000e-02, 5.33900e-01, 2.34100e-01, -3.95500e-03], - [-2.21700e-01, 2.66700e-01, 1.09500e-01, 1.46700e-02], - [-1.13000e-01, 3.24700e-02, 2.33200e-02, 1.22100e-02], - [-7.71000e-02, -6.50400e-02, -2.74400e-03, 9.82600e-03]]) -# Reaction index: Chemkin #1377; RMG #69877 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(7420); - -# Reaction 1376 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.82400e+01, -7.38900e-01, -8.53100e-01, -1.32500e-01], - [ 2.00800e+01, 1.72000e+00, 2.76700e-01, -3.09500e-02], - [ 9.61400e-02, 3.81300e-01, 1.70400e-01, -2.50700e-03], - [-1.14300e-01, 2.04700e-01, 9.98400e-02, 1.57700e-02], - [-1.39300e-01, 4.72100e-02, 3.28300e-02, 1.60000e-02], - [-1.15400e-01, -4.30900e-02, 6.23100e-04, 8.51700e-03]]) -# Reaction index: Chemkin #1378; RMG #69905 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(7420); - -# Reaction 1377 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.64600e+01, -1.47300e+00, -6.19700e-01, -3.80700e-02], - [ 1.96300e+01, 1.84600e+00, -1.36800e-02, -5.46400e-02], - [-1.32700e-01, 6.47200e-01, 1.16500e-01, -3.83600e-02], - [-2.13900e-01, 2.78800e-01, 8.48100e-02, 2.92500e-03], - [-1.20100e-01, 5.78000e-02, 3.63300e-02, -1.40400e-04], - [-8.12400e-02, -4.45600e-02, 1.56100e-02, -5.50700e-05]]) -# Reaction index: Chemkin #1379; RMG #69933 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(7420); - -# Reaction 1378 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.21300e+01, -1.59400e+00, -7.94700e-01, -9.27400e-02], - [ 2.46500e+01, 2.23500e+00, 7.25900e-02, -6.33300e-02], - [-5.16000e-02, 5.53400e-01, 2.07500e-01, -2.29800e-02], - [-3.82600e-02, 1.22200e-01, 1.14100e-01, 2.11600e-02], - [-2.99600e-02, -6.59900e-03, 1.17500e-02, 1.51800e-02], - [-8.70100e-02, -2.99600e-02, -9.94200e-03, 2.39200e-03]]) -# Reaction index: Chemkin #1380; RMG #69961 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(7420); - -# Reaction 1379 -chebyshev_reaction('C8H11O(10) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.76900e+00, -2.82600e-01, -7.59400e-01, -1.31800e-01], - [ 1.45300e+01, 1.41200e+00, 2.23700e-01, -2.80300e-02], - [-2.71400e-02, 3.45800e-01, 2.01800e-01, 1.43600e-02], - [-1.29800e-01, 1.70500e-01, 8.97500e-02, 2.14500e-02], - [-3.70600e-02, 3.26300e-02, 1.49000e-02, 8.24700e-03], - [-6.26700e-02, -3.90600e-02, -4.00300e-03, 5.32500e-03]]) -# Reaction index: Chemkin #1381; RMG #69989 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(7420); - -# Reaction 1380 -chebyshev_reaction('C8H11O(12) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.51600e+00, 1.58700e-01, -8.01200e-01, -1.84000e-01], - [ 1.33500e+01, 9.51800e-01, 3.17700e-01, 2.14600e-02], - [ 3.73700e-01, 2.21100e-01, 8.87700e-02, 5.11200e-03], - [-1.02900e-01, 2.24600e-01, 8.95400e-02, 9.79300e-03], - [-1.90400e-01, 5.92500e-02, 3.91200e-02, 1.47600e-02], - [-1.34800e-01, -3.41600e-02, -2.73700e-04, 8.39700e-03]]) -# Reaction index: Chemkin #1382; RMG #70017 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(7420); - -# Reaction 1381 -chebyshev_reaction('C8H11O(1442) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.74000e+01, -1.75000e+00, -7.19600e-01, -3.79900e-02], - [ 2.03700e+01, 1.99400e+00, 3.06000e-02, -6.70800e-02], - [ 2.62900e-02, 6.81100e-01, 1.26000e-01, -3.97500e-02], - [-1.92600e-01, 3.02200e-01, 8.78800e-02, -8.75100e-04], - [-1.61700e-01, 6.10200e-02, 3.96500e-02, 2.36800e-03], - [-1.15900e-01, -4.73500e-02, 1.73000e-02, 2.64600e-03]]) -# Reaction index: Chemkin #1383; RMG #70045 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(7420); - -# Reaction 1382 -chebyshev_reaction('C8H11O(1433) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.61100e+01, -1.95300e+00, -8.60200e-01, -9.64200e-02], - [ 1.91400e+01, 2.06500e+00, 7.05500e-02, -5.49700e-02], - [-1.42800e-01, 7.17500e-01, 1.54600e-01, -3.05000e-02], - [-1.64900e-01, 3.30100e-01, 1.07600e-01, 5.21900e-03], - [-9.82700e-02, 5.61200e-02, 3.95800e-02, 3.23000e-03], - [-8.90600e-02, -6.04900e-02, 1.13600e-02, 2.07600e-03]]) -# Reaction index: Chemkin #1384; RMG #70073 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C7H8O(7420); C3H6(177), R1_44(40); - -# Reaction 1383 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.68700e+01, -2.40600e+00, -7.58900e-01, -1.25500e-01], - [ 1.84100e+01, 1.65500e+00, 2.85900e-01, -1.48300e-02], - [ 2.57500e-01, 2.89600e-01, 1.58700e-01, -2.04200e-03], - [ 2.87700e-02, 1.56600e-01, 9.11500e-02, 2.17200e-02], - [-2.16200e-02, 2.43700e-02, 2.08500e-02, 1.57500e-02], - [-6.25600e-02, -4.71200e-02, -6.87000e-03, 5.84800e-03]]) -# Reaction index: Chemkin #1385; RMG #70101 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(7420); - -# Reaction 1384 -chebyshev_reaction('C8H11O(1730) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.05000e-01, 4.31800e-01, -5.60700e-01, -8.63900e-02], - [ 7.80400e+00, 8.87600e-01, 1.96900e-01, -1.78700e-02], - [ 2.42900e-01, 2.88300e-01, 1.15500e-01, -1.50900e-05], - [-4.99900e-02, 1.84500e-01, 7.66800e-02, 8.92000e-03], - [-4.45200e-02, 2.02400e-02, 2.40500e-02, 1.24900e-02], - [-3.84000e-02, -4.40900e-02, -2.89000e-03, 8.49500e-03]]) -# Reaction index: Chemkin #1386; RMG #70190 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(7420); - -# Reaction 1385 -chebyshev_reaction('C8H11O(3731) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.93400e-01, 1.15200e+00, -2.90000e-01, -1.69500e-02], - [ 1.02200e+01, 2.53500e-01, 4.56200e-02, -1.60100e-02], - [-7.53200e-02, 1.99200e-01, 4.50400e-02, -1.97400e-02], - [-1.57800e-01, 1.32600e-01, 3.34600e-02, -1.05900e-02], - [-7.88900e-02, 3.53800e-02, 1.84500e-02, 3.11500e-03], - [-2.93900e-02, -4.14600e-03, 9.50800e-03, 6.31800e-03]]) -# Reaction index: Chemkin #1387; RMG #41289 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(7414); - -# Reaction 1386 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.17300e+00, -6.31700e-01, -1.00400e+00, -2.73100e-02], - [ 9.47800e+00, 2.00600e+00, 8.97700e-02, -7.81300e-02], - [-5.40300e-01, 7.30700e-01, 1.26900e-01, -4.72900e-02], - [-4.05200e-01, 4.27000e-01, 8.39200e-02, -1.73100e-02], - [-2.92700e-01, 1.43200e-01, 4.01500e-02, 3.67200e-03], - [-1.65200e-01, -1.43800e-02, 1.74200e-02, 6.65300e-03]]) -# Reaction index: Chemkin #1388; RMG #64899 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(7414); - -# Reaction 1387 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.75400e+00, 6.82800e-01, -6.59100e-01, 4.16200e-04], - [ 3.12200e+00, 1.43200e+00, -1.15600e-02, -6.98900e-02], - [-3.32300e-01, 5.90000e-01, 6.78900e-02, -3.90400e-02], - [-2.94100e-01, 3.23300e-01, 6.73900e-02, -2.75300e-02], - [-2.13200e-01, 1.03800e-01, 5.07000e-02, -1.35200e-03], - [-1.01300e-01, -9.90100e-03, 2.74700e-02, 8.54500e-03]]) -# Reaction index: Chemkin #1389; RMG #65076 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(7414); - -# Reaction 1388 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.93400e+00, 3.34200e-02, -8.28100e-01, -2.62700e-02], - [ 3.95200e+00, 1.90600e+00, 5.04000e-02, -7.93200e-02], - [-4.23400e-01, 6.07200e-01, 9.94200e-02, -3.08900e-02], - [-2.93900e-01, 3.44200e-01, 7.55500e-02, -2.15200e-02], - [-2.20500e-01, 1.07800e-01, 4.94200e-02, 1.35000e-04], - [-1.15600e-01, -2.19700e-02, 2.28500e-02, 7.45900e-03]]) -# Reaction index: Chemkin #1390; RMG #69843 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C8H11O(7414); - -# Reaction 1389 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41000e+01, -8.37800e-01, -1.23800e+00, -7.69700e-02], - [ 1.69800e+01, 2.24000e+00, 2.47700e-01, -7.29600e-02], - [-5.64200e-01, 7.71500e-01, 1.94000e-01, -3.09300e-02], - [-4.26100e-01, 4.49300e-01, 1.04800e-01, -1.02400e-02], - [-2.37000e-01, 1.24900e-01, 3.92000e-02, 5.50700e-03], - [-1.30100e-01, -3.76100e-02, 1.27600e-02, 6.87400e-03]]) -# Reaction index: Chemkin #1391; RMG #69871 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), C8H11O(7414); - -# Reaction 1390 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.51200e+01, -7.49800e-01, -1.13300e+00, -9.21400e-02], - [ 1.65200e+01, 2.31400e+00, 2.54700e-01, -5.78600e-02], - [-5.26100e-01, 6.66600e-01, 1.43000e-01, -1.60900e-02], - [-3.61600e-01, 4.29900e-01, 9.04900e-02, -9.00700e-03], - [-2.76400e-01, 1.72900e-01, 4.60700e-02, 4.41000e-03], - [-1.71200e-01, -7.43200e-03, 1.57200e-02, 5.34600e-03]]) -# Reaction index: Chemkin #1392; RMG #69899 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), C8H11O(7414); - -# Reaction 1391 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.33100e+01, -1.51600e+00, -8.09000e-01, -1.42200e-02], - [ 1.61300e+01, 2.22400e+00, 3.18100e-03, -4.74100e-02], - [-6.65900e-01, 8.36200e-01, 7.04800e-02, -3.01900e-02], - [-4.16500e-01, 4.72900e-01, 5.61900e-02, -5.24100e-03], - [-2.50900e-01, 1.85300e-01, 2.74100e-02, -2.32500e-03], - [-1.45000e-01, 8.55200e-03, 1.31200e-02, -3.48600e-03]]) -# Reaction index: Chemkin #1393; RMG #69927 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), C8H11O(7414); - -# Reaction 1392 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.91300e+01, -1.66800e+00, -9.87900e-01, -6.27100e-02], - [ 2.13100e+01, 2.58900e+00, 6.10100e-02, -5.19200e-02], - [-5.84100e-01, 8.05200e-01, 1.43500e-01, -2.91300e-02], - [-2.90500e-01, 3.59000e-01, 1.04700e-01, -5.00300e-03], - [-1.79700e-01, 1.13000e-01, 2.76600e-02, 9.88400e-03], - [-1.43100e-01, 2.34000e-03, -4.22700e-03, 5.54200e-03]]) -# Reaction index: Chemkin #1394; RMG #69955 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(7414); - -# Reaction 1393 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.25100e+00, 6.19900e-02, -1.04000e+00, -1.11000e-01], - [ 1.11400e+01, 2.03600e+00, 2.11400e-01, -5.29000e-02], - [-5.79600e-01, 6.13000e-01, 1.87100e-01, -1.35600e-02], - [-3.55500e-01, 3.43800e-01, 1.03500e-01, -1.74000e-03], - [-1.59700e-01, 1.05200e-01, 3.70500e-02, 4.01300e-03], - [-1.06700e-01, -2.55900e-02, 1.16400e-02, 5.14000e-03]]) -# Reaction index: Chemkin #1395; RMG #69983 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C8H11O(7414); - -# Reaction 1394 -chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.32200e+00, 3.04800e-01, -1.16000e+00, -1.54400e-01], - [ 9.48800e+00, 1.80100e+00, 3.31300e-01, -3.40300e-02], - [-2.80400e-01, 4.40600e-01, 1.09400e-01, -9.61300e-03], - [-2.74000e-01, 3.49400e-01, 9.83200e-02, -5.90000e-03], - [-2.84500e-01, 1.41000e-01, 6.04900e-02, 7.48800e-03], - [-1.80300e-01, -1.12200e-02, 1.79000e-02, 7.24600e-03]]) -# Reaction index: Chemkin #1396; RMG #70011 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), C8H11O(7414); - -# Reaction 1395 -chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.42100e+01, -1.81000e+00, -9.03200e-01, -7.85000e-03], - [ 1.68900e+01, 2.35400e+00, 4.38500e-02, -6.24100e-02], - [-5.04000e-01, 8.62200e-01, 7.81100e-02, -3.26600e-02], - [-3.93400e-01, 4.93400e-01, 5.76300e-02, -9.27000e-03], - [-2.91800e-01, 1.89400e-01, 3.04900e-02, 1.83600e-04], - [-1.79900e-01, 7.25500e-03, 1.49300e-02, -5.72100e-04]]) -# Reaction index: Chemkin #1397; RMG #70039 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), C8H11O(7414); - -# Reaction 1396 -chebyshev_reaction('C8H11O(1433) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.30100e+01, -2.02300e+00, -1.06000e+00, -6.93300e-02], - [ 1.56500e+01, 2.45700e+00, 8.40000e-02, -5.06500e-02], - [-6.68700e-01, 9.17400e-01, 1.07800e-01, -2.53200e-02], - [-3.63200e-01, 5.27600e-01, 7.86900e-02, -4.52900e-03], - [-2.27400e-01, 1.82800e-01, 3.12100e-02, 9.40000e-04], - [-1.51900e-01, -8.95300e-03, 9.69800e-03, -1.10900e-03]]) -# Reaction index: Chemkin #1398; RMG #70067 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C3H6(177), C8H11O(7414); C5H5O(1326), C8H11O(7414); - -# Reaction 1397 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.40900e+01, -2.25300e+00, -1.03700e+00, -9.88300e-02], - [ 1.47500e+01, 2.38300e+00, 2.85000e-01, -4.09000e-02], - [-3.88000e-01, 5.95100e-01, 1.39200e-01, -2.32900e-02], - [-2.16000e-01, 3.65600e-01, 9.74800e-02, -6.48600e-03], - [-1.45000e-01, 1.21400e-01, 4.59100e-02, 8.85700e-03], - [-1.07400e-01, -3.35300e-02, 1.09200e-02, 6.52500e-03]]) -# Reaction index: Chemkin #1399; RMG #70095 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(7414); - -# Reaction 1398 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.39400e+00, 3.05100e-01, -7.68300e-01, -4.18500e-02], - [ 2.99800e+00, 1.97700e+00, 1.09300e-01, -6.83000e-02], - [-5.61700e-01, 6.07500e-01, 1.23400e-01, -1.63900e-02], - [-2.87000e-01, 3.28500e-01, 7.96300e-02, -1.30100e-02], - [-1.68400e-01, 9.80400e-02, 4.40300e-02, 2.38300e-03], - [-9.91400e-02, -2.50500e-02, 1.70500e-02, 6.31400e-03]]) -# Reaction index: Chemkin #1400; RMG #70209 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C8H11O(7414); - -# Reaction 1399 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.41200e+00, 1.18900e+00, -3.55000e-01, 3.42600e-02], - [ 1.30700e+00, 1.18000e+00, -1.53800e-01, -6.71300e-02], - [-4.91400e-01, 5.05000e-01, 2.13200e-02, -4.16400e-02], - [-3.01800e-01, 2.41000e-01, 3.57100e-02, -1.74600e-02], - [-1.52100e-01, 8.07900e-02, 3.61900e-02, -5.45200e-03], - [-5.82400e-02, 7.29100e-04, 2.42000e-02, 3.82200e-03]]) -# Reaction index: Chemkin #1401; RMG #1000 -# Library reaction: CurranPentane -# Flux pairs: C3H3(149), hcch(101); OH_rad(18), CH2O(86); - -# Reaction 1400 -reaction('OH_rad(18) + C3H3(149) <=> CH2O(86) + hcch(101)', [2.000000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #1402; RMG #1002 -# Library reaction: CurranPentane -# Flux pairs: C3H3(149), C2H4(103); OH_rad(18), CO(108); - -# Reaction 1401 -reaction('OH_rad(18) + C3H3(149) <=> CO(108) + C2H4(103)', [1.000000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1403; RMG #11735 -# PDep reaction: PDepNetwork #40 -# Flux pairs: C5H5O(1326), CHCHO(145); C5H5O(1326), C3H3(149); - -# Reaction 1402 -chebyshev_reaction('C5H5O(1326) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.92200e+01, 1.27200e+00, -3.72200e-01, -1.07700e-01], - [ 3.28700e+01, 2.07000e-01, 1.11500e-01, 3.68100e-02], - [ 2.26800e-01, -3.04500e-03, 7.39600e-05, 4.23000e-05], - [ 2.55700e-01, 2.99200e-02, 5.62200e-03, -7.62100e-03], - [ 1.06200e-01, 1.86700e-02, 6.31300e-03, -1.07800e-03], - [-3.14600e-02, 8.96300e-03, 5.06300e-03, 2.27400e-03]]) -# Reaction index: Chemkin #1404; RMG #12510 -# PDep reaction: PDepNetwork #119 -# Flux pairs: C5H5O(1347), CHCHO(145); C5H5O(1347), C3H3(149); - -# Reaction 1403 -chebyshev_reaction('C5H5O(1347) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.91200e+01, 1.73000e+00, -1.54200e-01, -5.63800e-02], - [ 2.46900e+01, 1.13400e-01, 5.98000e-02, 1.68800e-02], - [-2.90700e-01, 2.26300e-02, 1.51100e-02, 7.40300e-03], - [-2.39300e-01, 2.54500e-02, 1.38700e-02, 4.51000e-03], - [-1.21600e-01, 2.08500e-02, 1.10800e-02, 3.30300e-03], - [-2.82600e-02, 6.39000e-03, 3.63100e-03, 1.33600e-03]]) -# Reaction index: Chemkin #1405; RMG #15185 -# PDep reaction: PDepNetwork #127 -# Flux pairs: C5H5O(2020), CHCHO(145); C5H5O(2020), C3H3(149); - -# Reaction 1404 -chebyshev_reaction('C5H5O(2020) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.78400e+01, 1.65200e+00, -1.60000e-01, -3.40000e-02], - [ 2.30200e+01, 2.43100e-01, 8.16800e-02, -7.25000e-03], - [-1.15500e-01, 6.13600e-03, 1.47900e-02, 9.56300e-03], - [-3.83100e-02, 6.97800e-03, 7.07300e-03, 5.55300e-03], - [-6.59500e-02, 1.51900e-02, 7.28700e-03, 2.16600e-03], - [-5.43300e-02, 5.64900e-03, 2.67200e-03, 5.64500e-04]]) -# Reaction index: Chemkin #1406; RMG #17307 -# PDep reaction: PDepNetwork #192 -# Flux pairs: C#CCCCC(1348), C3H3(149); C#CCCCC(1348), NC3H7(175); - -# Reaction 1405 -chebyshev_reaction('C#CCCCC(1348) (+ M) <=> C3H3(149) + NC3H7(175) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.57400e+01, 1.70300e-01, -3.88400e-02, 1.66100e-03], - [ 2.38200e+01, 3.12200e-01, -6.82200e-02, 1.72000e-03], - [-3.52100e-01, 2.39500e-01, -4.51600e-02, -1.61600e-03], - [-1.85300e-01, 1.50600e-01, -1.95600e-02, -4.19300e-03], - [-9.47400e-02, 7.34800e-02, -1.11700e-03, -4.47100e-03], - [-4.08500e-02, 2.33700e-02, 6.65300e-03, -2.79000e-03]]) -# Reaction index: Chemkin #1407; RMG #18692 -# PDep reaction: PDepNetwork #211 -# Flux pairs: CdCCdCCJdO(406), CHCHO(145); CdCCdCCJdO(406), C3H3(149); - -# Reaction 1406 -chebyshev_reaction('CdCCdCCJdO(406) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.53100e+01, 7.78300e-01, -5.32800e-01, -8.53300e-02], - [ 2.85100e+01, 5.54000e-01, 1.87000e-01, -1.39400e-02], - [-4.68900e-01, 7.47000e-02, 5.75800e-02, 2.52100e-02], - [-1.44500e-01, 5.22900e-02, 1.77300e-02, 2.23900e-03], - [-7.64500e-02, 3.51300e-02, 9.75500e-03, -2.08800e-03], - [-6.40500e-02, 1.04200e-02, 5.41200e-03, 9.30900e-04]]) -# Reaction index: Chemkin #1408; RMG #19826 -# PDep reaction: PDepNetwork #220 -# Flux pairs: C5H5O(2021), CHCHO(145); C5H5O(2021), C3H3(149); - -# Reaction 1407 -chebyshev_reaction('C5H5O(2021) (+ M) <=> CHCHO(145) + C3H3(149) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54900e+01, 8.73400e-01, -5.05600e-01, -9.20500e-02], - [ 2.00200e+01, 5.60300e-01, 2.05300e-01, -1.21900e-03], - [-5.97200e-01, 8.88500e-02, 6.22000e-02, 2.69500e-02], - [-2.84600e-01, 5.89100e-02, 2.07600e-02, 2.48100e-03], - [-1.35100e-01, 4.16400e-02, 1.39500e-02, -8.29700e-04], - [-6.24700e-02, 1.38400e-02, 8.38700e-03, 2.58400e-03]]) -# Reaction index: Chemkin #1409; RMG #68644 -# PDep reaction: PDepNetwork #912 -# Flux pairs: C6H10(2733), C3H3(149); C6H10(2733), NC3H7(175); - -# Reaction 1408 -chebyshev_reaction('C6H10(2733) (+ M) <=> C3H3(149) + NC3H7(175) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.95800e+00, 2.19400e-01, -9.33900e-02, -2.17200e-02], - [ 1.13900e+01, 5.29300e-01, -7.05500e-02, 5.83600e-03], - [ 1.31100e-01, 3.66400e-01, -4.31500e-02, -3.99600e-03], - [-3.08900e-01, 2.09600e-01, 9.72700e-04, -3.06200e-03], - [-2.43300e-01, 7.16700e-02, 1.57000e-02, -3.85600e-03], - [-8.86600e-02, -2.97300e-03, 1.32000e-02, -2.20500e-03]]) -# Reaction index: Chemkin #1410; RMG #71554 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(7420); - -# Reaction 1409 -chebyshev_reaction('C8H11O(7414) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31900e+01, 2.59600e-01, -5.22000e-01, -8.26900e-03], - [ 2.12900e+01, 1.08000e+00, 1.56200e-01, -9.16700e-02], - [-1.05200e-01, 3.04600e-01, 1.34500e-01, 2.05100e-03], - [-2.45800e-01, 9.06800e-02, 6.24400e-02, 1.80800e-02], - [-1.42200e-01, 5.07900e-02, 2.01400e-02, 7.69200e-03], - [-6.04000e-02, 5.75100e-03, 5.52900e-03, 4.00700e-03]]) -# Reaction index: Chemkin #1411; RMG #71555 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1374); - -# Reaction 1410 -chebyshev_reaction('C8H11O(7414) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.41400e+01, -2.16800e+00, -1.12500e+00, -9.84100e-02], - [ 2.38900e+01, 2.60500e+00, 2.65700e-01, -1.10000e-01], - [ 1.33400e-01, 5.61200e-01, 2.44900e-01, -1.42400e-02], - [-2.04300e-01, 2.51400e-01, 1.45100e-01, 2.27900e-02], - [-1.67100e-01, 8.50900e-02, 4.06000e-02, 1.66600e-02], - [-1.24500e-01, -4.07500e-02, -1.98900e-04, 7.51400e-03]]) -# Reaction index: Chemkin #1412; RMG #71556 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), C2H4(103); C8H11O(7414), C6H7O(1325); - -# Reaction 1411 -chebyshev_reaction('C8H11O(7414) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.35800e+01, -2.34100e+00, -1.24200e+00, -1.03000e-01], - [ 2.42800e+01, 2.60800e+00, 3.46900e-01, -1.12900e-01], - [-2.93800e-02, 6.47400e-01, 2.68300e-01, -2.99500e-03], - [-2.38800e-01, 2.63700e-01, 1.19400e-01, 1.64300e-02], - [-1.62800e-01, 7.44500e-02, 3.37000e-02, 9.62100e-03], - [-1.19200e-01, -3.89300e-02, 6.27300e-03, 7.76900e-03]]) -# Reaction index: Chemkin #1413; RMG #71557 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1397); - -# Reaction 1412 -chebyshev_reaction('C8H11O(7414) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.29900e+01, -3.04200e+00, -8.30100e-01, -8.15000e-03], - [ 2.29700e+01, 2.80500e+00, 4.80500e-02, -1.06600e-01], - [-1.92400e-01, 8.07000e-01, 1.27700e-01, -2.90400e-02], - [-2.47200e-01, 3.08200e-01, 7.60200e-02, 7.82400e-03], - [-1.64600e-01, 1.21500e-01, 3.68600e-02, -3.54100e-03], - [-1.25400e-01, -1.13500e-02, 2.24800e-02, -4.61300e-03]]) -# Reaction index: Chemkin #1414; RMG #71559 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1422); - -# Reaction 1413 -chebyshev_reaction('C8H11O(7414) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.32100e+01, -3.01700e+00, -9.41200e-01, -3.91200e-02], - [ 2.36900e+01, 3.07400e+00, 6.38700e-02, -1.37400e-01], - [-2.64300e-01, 7.86100e-01, 2.29500e-01, -1.38600e-02], - [-3.81400e-01, 1.70200e-01, 1.20100e-01, 2.35600e-02], - [-1.73800e-01, 3.39000e-02, 1.97100e-02, 8.53000e-03], - [-7.98400e-02, -1.46100e-02, -2.50200e-03, -1.64800e-04]]) -# Reaction index: Chemkin #1415; RMG #71560 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(1423); - -# Reaction 1414 -chebyshev_reaction('C8H11O(7414) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.15300e+01, -3.18200e+00, -8.32800e-01, 1.15900e-03], - [ 2.29900e+01, 2.78600e+00, 2.96300e-02, -1.11900e-01], - [-1.75100e-01, 8.37500e-01, 1.23600e-01, -3.14600e-02], - [-2.40100e-01, 3.28800e-01, 7.45000e-02, 7.91300e-03], - [-1.63800e-01, 1.31200e-01, 3.48000e-02, -3.71000e-03], - [-1.26400e-01, -6.95000e-03, 2.16300e-02, -5.16500e-03]]) -# Reaction index: Chemkin #1416; RMG #113868 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), C8H11O(7414); C6H6O(1445), C8H11O(7414); - -# Reaction 1415 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(7414) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.64300e+00, -3.22600e+00, -9.85600e-01, -7.77900e-02], - [ 1.20300e+01, 2.89300e+00, 1.42900e-01, -6.39700e-02], - [-2.30900e-01, 7.64000e-01, 1.39800e-01, -2.24700e-02], - [-3.14700e-01, 2.80900e-01, 9.60600e-02, 5.03900e-03], - [-2.07300e-01, 6.86500e-02, 3.06300e-02, 9.10500e-03], - [-1.00400e-01, -1.28300e-02, -7.56800e-04, 1.45000e-03]]) -# Reaction index: Chemkin #1417; RMG #73114 -# PDep reaction: PDepNetwork #927 -# Flux pairs: C7H8O(13162), C7H8O(7420); - -# Reaction 1416 -chebyshev_reaction('C7H8O(13162) (+ M) <=> C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.68000e+00, 2.22600e+00, -5.87600e-02, 1.11300e-02], - [-7.32000e-01, 3.78600e-01, -7.58100e-02, 6.53300e-03], - [-3.65900e-01, 2.57100e-01, -2.52300e-02, -9.16200e-03], - [-2.33300e-01, 1.57800e-01, 1.22100e-03, -1.12300e-02], - [-1.51000e-01, 9.38800e-02, 5.93000e-03, -5.28700e-03], - [-9.36800e-02, 5.23000e-02, 4.13600e-03, -2.91000e-04]]) -# Reaction index: Chemkin #1418; RMG #47082 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(8514); - -# Reaction 1417 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.85000e+00, -1.64400e+00, -1.21600e+00, -5.80300e-03], - [ 9.50800e+00, 2.47000e+00, 1.47000e-01, -1.10100e-01], - [-6.06800e-01, 7.50400e-01, 1.71600e-01, -3.51000e-02], - [-3.51500e-01, 4.54100e-01, 8.08500e-02, -1.11700e-02], - [-2.67100e-01, 1.93200e-01, 3.38900e-02, -6.07000e-04], - [-1.79000e-01, 1.30100e-02, 1.71200e-02, 3.69700e-03]]) -# Reaction index: Chemkin #1419; RMG #65038 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(8514); - -# Reaction 1418 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.98600e+00, -4.63400e-01, -8.68000e-01, 2.73800e-02], - [ 3.20400e+00, 2.00800e+00, 6.34000e-03, -1.09600e-01], - [-4.09900e-01, 7.02300e-01, 1.26100e-01, -4.04800e-02], - [-2.58400e-01, 3.77600e-01, 7.94800e-02, -1.90200e-02], - [-1.93700e-01, 1.55000e-01, 4.64100e-02, -1.12800e-03], - [-1.18500e-01, 1.23300e-02, 2.67000e-02, 5.82200e-03]]) -# Reaction index: Chemkin #1420; RMG #70597 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C8H11O(8514); - -# Reaction 1419 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.37200e+00, -2.49800e-01, -5.01000e-01, 5.73800e-02], - [ 1.70900e+00, 1.78000e+00, -2.14000e-01, -8.50300e-02], - [-5.10100e-01, 7.10800e-01, 5.89800e-02, -5.65000e-02], - [-2.57200e-01, 3.30000e-01, 5.78000e-02, -1.69900e-02], - [-1.30000e-01, 1.38400e-01, 3.73400e-02, -2.29900e-03], - [-7.85800e-02, 2.72900e-02, 2.30200e-02, 4.21600e-03]]) -# Reaction index: Chemkin #1421; RMG #70999 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C8H11O(8514); - -# Reaction 1420 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47600e+01, -1.76700e+00, -1.44300e+00, -6.03000e-02], - [ 1.69600e+01, 2.69100e+00, 3.13000e-01, -9.90300e-02], - [-6.37500e-01, 7.66800e-01, 2.26900e-01, -1.62100e-02], - [-3.68900e-01, 4.69400e-01, 9.69000e-02, -7.10600e-03], - [-2.09000e-01, 1.74900e-01, 3.58900e-02, -8.68000e-05], - [-1.45500e-01, -1.20100e-02, 1.58300e-02, 4.37000e-03]]) -# Reaction index: Chemkin #1422; RMG #71045 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), C8H11O(8514); - -# Reaction 1421 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.57800e+01, -1.74600e+00, -1.33600e+00, -6.80600e-02], - [ 1.65500e+01, 2.75900e+00, 3.11700e-01, -8.55700e-02], - [-5.90400e-01, 6.75800e-01, 1.82600e-01, -5.36100e-03], - [-3.07200e-01, 4.53400e-01, 8.69700e-02, -4.69000e-03], - [-2.50000e-01, 2.23400e-01, 4.02800e-02, -2.95800e-04], - [-1.87000e-01, 2.03700e-02, 1.59200e-02, 2.36500e-03]]) -# Reaction index: Chemkin #1423; RMG #71091 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), C8H11O(8514); - -# Reaction 1422 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.39700e+01, -2.52800e+00, -1.00900e+00, 7.35900e-03], - [ 1.61800e+01, 2.65100e+00, 7.55200e-02, -7.73300e-02], - [-7.17600e-01, 8.25900e-01, 1.19700e-01, -1.61400e-02], - [-3.53100e-01, 4.80800e-01, 5.57200e-02, 1.86000e-03], - [-2.18800e-01, 2.27900e-01, 2.25300e-02, -5.46900e-03], - [-1.58000e-01, 3.30400e-02, 1.34800e-02, -5.23200e-03]]) -# Reaction index: Chemkin #1424; RMG #71137 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), C8H11O(8514); - -# Reaction 1423 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.97900e+01, -2.65900e+00, -1.18400e+00, -4.32400e-02], - [ 2.13400e+01, 3.01000e+00, 1.37600e-01, -7.96000e-02], - [-6.43000e-01, 7.90100e-01, 1.88600e-01, -1.45500e-02], - [-2.31600e-01, 3.72200e-01, 1.02100e-01, -8.65400e-04], - [-1.50900e-01, 1.59800e-01, 2.45700e-02, 4.49600e-03], - [-1.57500e-01, 2.69900e-02, -2.04700e-03, 3.57900e-03]]) -# Reaction index: Chemkin #1425; RMG #71183 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(8514); - -# Reaction 1424 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.93300e+00, -8.50800e-01, -1.25200e+00, -9.65700e-02], - [ 1.11000e+01, 2.51800e+00, 2.72500e-01, -8.49800e-02], - [-6.67400e-01, 6.29800e-01, 2.20800e-01, -1.85100e-03], - [-3.07200e-01, 3.75200e-01, 9.81300e-02, 1.19000e-04], - [-1.35800e-01, 1.59800e-01, 3.60200e-02, -2.02700e-03], - [-1.23200e-01, 5.24200e-04, 1.60900e-02, 2.47500e-03]]) -# Reaction index: Chemkin #1426; RMG #71229 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C8H11O(8514); - -# Reaction 1425 -chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.00900e+00, -6.84900e-01, -1.36900e+00, -1.28300e-01], - [ 9.48900e+00, 2.29400e+00, 3.70900e-01, -6.88200e-02], - [-3.61600e-01, 4.88800e-01, 1.48300e-01, -5.83100e-03], - [-2.29100e-01, 3.84800e-01, 9.91800e-02, -3.27200e-03], - [-2.59900e-01, 1.90400e-01, 5.72800e-02, 2.37200e-03], - [-1.94500e-01, 1.32800e-02, 2.01900e-02, 3.68200e-03]]) -# Reaction index: Chemkin #1427; RMG #71275 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), C8H11O(8514); - -# Reaction 1426 -chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.48700e+01, -2.82600e+00, -1.10400e+00, 1.35600e-02], - [ 1.69400e+01, 2.77900e+00, 1.16400e-01, -9.17500e-02], - [-5.53400e-01, 8.51100e-01, 1.28000e-01, -1.83800e-02], - [-3.28900e-01, 5.00800e-01, 5.75500e-02, -2.09400e-03], - [-2.59100e-01, 2.31300e-01, 2.56200e-02, -2.95400e-03], - [-1.92600e-01, 3.12600e-02, 1.52100e-02, -2.35700e-03]]) -# Reaction index: Chemkin #1428; RMG #71321 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), C8H11O(8514); - -# Reaction 1427 -chebyshev_reaction('C8H11O(1433) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.36700e+01, -3.02700e+00, -1.25700e+00, -4.75000e-02], - [ 1.56900e+01, 2.88600e+00, 1.57100e-01, -7.96300e-02], - [-7.23800e-01, 9.04900e-01, 1.55200e-01, -1.12200e-02], - [-3.01300e-01, 5.34800e-01, 7.67700e-02, 2.11700e-03], - [-1.95800e-01, 2.25500e-01, 2.58400e-02, -2.50300e-03], - [-1.65200e-01, 1.57000e-02, 1.00100e-02, -2.91500e-03]]) -# Reaction index: Chemkin #1429; RMG #71367 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C3H6(177), C8H11O(8514); C5H5O(1326), C8H11O(8514); - -# Reaction 1428 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47600e+01, -3.20500e+00, -1.23900e+00, -7.84600e-02], - [ 1.47400e+01, 2.87000e+00, 3.41400e-01, -7.24800e-02], - [-4.81700e-01, 6.18600e-01, 1.77300e-01, -1.33700e-02], - [-1.76400e-01, 3.97500e-01, 9.26400e-02, -3.27000e-03], - [-1.27300e-01, 1.75900e-01, 4.12000e-02, 2.86100e-03], - [-1.26800e-01, -5.71600e-03, 1.30400e-02, 3.12800e-03]]) -# Reaction index: Chemkin #1430; RMG #71413 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(8514); - -# Reaction 1429 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.21100e+00, -1.06600e+00, -1.03000e+00, -6.11600e-04], - [ 4.00900e+00, 2.43700e+00, 7.84700e-02, -1.13200e-01], - [-5.04500e-01, 6.93600e-01, 1.46400e-01, -2.98900e-02], - [-2.56300e-01, 3.95000e-01, 8.09200e-02, -1.55300e-02], - [-1.99600e-01, 1.61300e-01, 4.41800e-02, -1.44200e-03], - [-1.31800e-01, 2.86600e-03, 2.24200e-02, 4.64100e-03]]) -# Reaction index: Chemkin #1431; RMG #71459 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(8514); - -# Reaction 1430 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.67500e+00, -7.92500e-01, -9.69000e-01, -1.55800e-02], - [ 3.05500e+00, 2.50100e+00, 1.38300e-01, -1.00200e-01], - [-6.43900e-01, 6.90500e-01, 1.69800e-01, -1.55300e-02], - [-2.51500e-01, 3.81800e-01, 8.52300e-02, -8.07100e-03], - [-1.50400e-01, 1.56200e-01, 3.93400e-02, -2.59300e-04], - [-1.18300e-01, 4.05800e-03, 1.70400e-02, 2.93000e-03]]) -# Reaction index: Chemkin #1432; RMG #71521 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), C8H11O(8514); - -# Reaction 1431 -chebyshev_reaction('C8H11O(7414) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.00600e+00, 4.07900e-01, -1.06900e-01, 9.45000e-03], - [ 3.83700e+00, 7.22300e-01, -1.73100e-01, 7.72300e-03], - [-1.00700e-01, 5.15100e-01, -9.11400e-02, -1.03100e-02], - [-2.04100e-01, 3.12200e-01, -2.63400e-02, -1.67500e-02], - [-1.57100e-01, 1.68300e-01, 3.99100e-03, -1.20100e-02], - [-9.79700e-02, 7.93800e-02, 1.25000e-02, -5.07000e-03]]) -# Reaction index: Chemkin #1433; RMG #72751 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(7420); - -# Reaction 1432 -chebyshev_reaction('C8H11O(8514) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54800e+01, -7.68500e-01, -7.64100e-01, 3.86000e-03], - [ 2.26200e+01, 1.64300e+00, 1.84200e-01, -1.38500e-01], - [-1.48800e-01, 4.03800e-01, 1.86900e-01, 1.20400e-03], - [-1.71800e-01, 1.44300e-01, 7.89200e-02, 1.92400e-02], - [-1.04700e-01, 1.03400e-01, 2.79900e-02, 4.12600e-03], - [-6.95000e-02, 2.88100e-02, 1.25900e-02, 2.68400e-03]]) -# Reaction index: Chemkin #1434; RMG #72752 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1374); - -# Reaction 1433 -chebyshev_reaction('C8H11O(8514) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.63500e+01, -3.07400e+00, -1.33200e+00, -9.29200e-02], - [ 2.51900e+01, 3.14800e+00, 3.04100e-01, -1.46200e-01], - [ 6.28500e-02, 5.92800e-01, 2.80100e-01, -5.91000e-03], - [-1.33500e-01, 2.67200e-01, 1.44100e-01, 2.33800e-02], - [-1.28500e-01, 1.26200e-01, 4.18800e-02, 9.98700e-03], - [-1.33100e-01, -1.86100e-02, 6.52400e-03, 5.06800e-03]]) -# Reaction index: Chemkin #1435; RMG #72753 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), C2H4(103); C8H11O(8514), C6H7O(1325); - -# Reaction 1434 -chebyshev_reaction('C8H11O(8514) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.57800e+01, -3.23400e+00, -1.45100e+00, -9.69900e-02], - [ 2.55700e+01, 3.11500e+00, 3.88800e-01, -1.45500e-01], - [-9.50600e-02, 6.68500e-01, 2.97200e-01, 3.71700e-03], - [-1.65200e-01, 2.88400e-01, 1.17800e-01, 1.58800e-02], - [-1.24400e-01, 1.21200e-01, 3.65800e-02, 4.05600e-03], - [-1.28000e-01, -1.66000e-02, 1.24300e-02, 5.54700e-03]]) -# Reaction index: Chemkin #1436; RMG #72754 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1397); - -# Reaction 1435 -chebyshev_reaction('C8H11O(8514) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.51900e+01, -3.99100e+00, -1.03200e+00, 3.16000e-04], - [ 2.43000e+01, 3.31100e+00, 9.38500e-02, -1.40800e-01], - [-2.49100e-01, 8.37000e-01, 1.61500e-01, -2.07700e-02], - [-1.78800e-01, 3.35900e-01, 7.30600e-02, 1.04300e-02], - [-1.30400e-01, 1.72100e-01, 3.49600e-02, -7.52900e-03], - [-1.36000e-01, 1.52700e-02, 2.55100e-02, -6.30600e-03]]) -# Reaction index: Chemkin #1437; RMG #72756 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1422); - -# Reaction 1436 -chebyshev_reaction('C8H11O(8514) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.54100e+01, -3.94200e+00, -1.14200e+00, -3.20400e-02], - [ 2.50200e+01, 3.58700e+00, 1.14900e-01, -1.69400e-01], - [-3.31100e-01, 8.14400e-01, 2.60200e-01, -5.12300e-03], - [-3.15800e-01, 1.99500e-01, 1.13900e-01, 2.35300e-02], - [-1.39500e-01, 8.55000e-02, 1.90200e-02, 2.89300e-03], - [-8.98400e-02, 1.03800e-02, 2.60300e-03, -1.69400e-03]]) -# Reaction index: Chemkin #1438; RMG #72757 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(1423); - -# Reaction 1437 -chebyshev_reaction('C8H11O(8514) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.37400e+01, -4.14700e+00, -1.03400e+00, 1.07700e-02], - [ 2.43300e+01, 3.28400e+00, 7.48500e-02, -1.45700e-01], - [-2.27800e-01, 8.66300e-01, 1.58200e-01, -2.30900e-02], - [-1.70700e-01, 3.55800e-01, 7.17800e-02, 1.07600e-02], - [-1.29000e-01, 1.82100e-01, 3.23200e-02, -7.59100e-03], - [-1.36600e-01, 2.06200e-02, 2.40600e-02, -6.82400e-03]]) -# Reaction index: Chemkin #1439; RMG #113869 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), C8H11O(8514); C6H6O(1445), C8H11O(8514); - -# Reaction 1438 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.33200e+00, -4.13700e+00, -1.17500e+00, -6.25200e-02], - [ 1.20100e+01, 3.35200e+00, 2.23000e-01, -9.03000e-02], - [-3.17800e-01, 7.58600e-01, 1.71600e-01, -6.58600e-03], - [-2.70900e-01, 3.07200e-01, 8.64200e-02, 7.06000e-03], - [-1.88500e-01, 1.24700e-01, 2.80200e-02, 3.16100e-03], - [-1.20700e-01, 1.43800e-02, 2.12700e-03, 1.86300e-04]]) -# Reaction index: Chemkin #1440; RMG #74518 -# PDep reaction: PDepNetwork #316 -# Flux pairs: C6H6O(1445), C6H7O(1777); hydroperoxyl(17), O2(16); - -# Reaction 1439 -chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> O2(16) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.95600e-01, -1.48200e-02, -1.01800e-02, -5.57900e-03], - [ 7.44600e+00, 1.16900e-02, 8.01100e-03, 4.36800e-03], - [ 2.75800e-01, 6.93500e-04, 4.85700e-04, 2.76500e-04], - [ 7.93800e-02, 2.63200e-03, 1.78700e-03, 9.57100e-04], - [ 2.22600e-02, 7.57900e-05, 6.06600e-05, 4.25900e-05], - [ 8.77800e-03, -9.99000e-04, -6.73900e-04, -3.55800e-04]]) -# Reaction index: Chemkin #1441; RMG #25920 -# PDep reaction: PDepNetwork #98 -# Flux pairs: C8H10O(1422), C8H10O(4557); - -# Reaction 1440 -chebyshev_reaction('C8H10O(1422) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.93600e+01, 1.00700e+00, -2.01900e-01, -5.16000e-02], - [ 2.20600e+01, 1.65400e+00, -1.86700e-01, -4.11500e-02], - [ 6.62300e-01, 6.04100e-01, -1.60000e-02, -5.08600e-03], - [-3.94300e-01, 1.43500e-02, 8.98400e-02, 2.56600e-02], - [-3.39800e-01, -5.72100e-02, 4.54600e-02, 8.99300e-03], - [-5.58000e-02, 3.88000e-02, -9.25500e-03, -7.74700e-03]]) -# Reaction index: Chemkin #1442; RMG #45043 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(4557); - -# Reaction 1441 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.24300e+01, 1.90500e+00, -5.27800e-01, -1.59900e-02], - [ 2.50000e+01, 1.09900e+00, 1.28700e-01, -6.71100e-02], - [-5.17600e-01, 2.14200e-01, 6.16700e-02, 8.05400e-03], - [-3.14400e-01, 6.51100e-02, 2.42000e-02, 1.53800e-02], - [-1.87500e-01, 6.54300e-02, 1.71900e-02, -9.55100e-04], - [-1.25100e-01, 3.62900e-02, 1.59000e-02, -3.44600e-03]]) -# Reaction index: Chemkin #1443; RMG #45085 -# PDep reaction: PDepNetwork #491 -# Flux pairs: C8H10O(1397), C8H10O(4557); - -# Reaction 1442 -chebyshev_reaction('C8H10O(1397) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.19600e+01, 1.99400e+00, -2.21100e-01, -6.05800e-02], - [ 1.57100e+01, 7.48800e-01, 6.15100e-03, 7.25100e-03], - [-3.53500e-01, 3.00200e-01, -4.55400e-02, -7.73100e-03], - [-2.07900e-01, 1.88900e-01, 5.76500e-03, -1.04800e-02], - [-1.17800e-01, 9.40100e-02, 2.81800e-02, 3.75700e-04], - [-7.78500e-02, 2.47500e-02, 1.66800e-02, 3.57100e-03]]) -# Reaction index: Chemkin #1444; RMG #45132 -# PDep reaction: PDepNetwork #492 -# Flux pairs: C8H10O(8037), C8H10O(4557); - -# Reaction 1443 -chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.03000e+01, 3.00000e+00, 7.67100e-02, -5.70100e-02], - [ 1.40000e+01, 2.69600e-01, -4.05200e-02, 8.20000e-02], - [-4.71000e-01, 3.09700e-01, -9.10900e-02, -1.17400e-02], - [-3.53300e-01, 2.05000e-01, -1.31000e-03, -1.88500e-02], - [-1.94700e-01, 6.11800e-02, 2.28700e-02, 9.90700e-04], - [-8.04000e-02, -4.87200e-04, 8.04000e-03, 3.85900e-03]]) -# Reaction index: Chemkin #1445; RMG #47546 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(4557); C6H6O(1445), C8H10O(4557); - -# Reaction 1444 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.50500e+01, -1.28600e-02, -6.38400e-01, -8.82300e-02], - [ 2.00100e+01, 1.71600e+00, 3.53200e-01, -3.17500e-02], - [-7.55000e-01, 8.87900e-02, 1.39700e-01, 4.41300e-02], - [-3.71900e-01, -4.85800e-02, 1.37100e-02, 2.46900e-02], - [-8.12800e-02, 5.12300e-02, 6.53500e-03, -1.16500e-03], - [-2.09500e-02, 4.19400e-02, 1.31000e-02, -1.51300e-03]]) -# Reaction index: Chemkin #1446; RMG #47895 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(4557); - -# Reaction 1445 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.27100e+00, 2.85100e+00, -2.90300e-01, -2.28400e-02], - [-2.31500e-01, 8.19100e-01, 9.30500e-02, -3.43800e-02], - [-3.74600e-01, 1.27800e-01, 6.43400e-02, 3.83400e-03], - [-2.96500e-01, 2.66200e-02, 3.68400e-02, 1.94900e-02], - [-1.64100e-01, 3.52000e-02, 1.67600e-02, 7.36500e-03], - [-9.39900e-02, 1.89700e-02, 8.37500e-03, -4.42200e-04]]) -# Reaction index: Chemkin #1447; RMG #48110 -# PDep reaction: PDepNetwork #509 -# Flux pairs: C8H10O(8367), C8H10O(4557); - -# Reaction 1446 -chebyshev_reaction('C8H10O(8367) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.37100e+01, 1.65500e+00, -2.20100e-01, -5.30600e-02], - [ 1.65000e+01, 3.62200e-01, 5.66000e-02, 2.95600e-02], - [-1.09400e-02, 9.22000e-02, -5.47600e-02, 2.34600e-02], - [-5.95600e-02, 1.57800e-01, -3.81900e-02, 3.77200e-03], - [-6.25300e-02, 1.41000e-01, -9.52900e-03, -2.83900e-04], - [-5.69400e-02, 7.34600e-02, -3.55800e-03, -3.31100e-03]]) -# Reaction index: Chemkin #1448; RMG #48157 -# PDep reaction: PDepNetwork #510 -# Flux pairs: C8H10O(8231), C8H10O(4557); - -# Reaction 1447 -chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.10600e+01, 3.54400e+00, -1.36800e-01, -7.68000e-02], - [ 1.44200e+01, 1.22900e-01, 1.53600e-01, 7.31100e-03], - [-3.09100e-01, -8.71200e-03, -5.59800e-03, 2.81900e-02], - [-2.52400e-01, 8.77100e-02, -1.70600e-02, 2.02500e-02], - [-1.85900e-01, 7.97900e-02, -9.47400e-04, 1.04200e-02], - [-9.56200e-02, 2.98300e-02, 1.30700e-03, 1.20100e-03]]) -# Reaction index: Chemkin #1449; RMG #67539 -# PDep reaction: PDepNetwork #909 -# Flux pairs: C8H10O(1890), C8H10O(4557); - -# Reaction 1448 -chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47200e+01, 3.19200e-01, -2.36000e-01, -3.72500e-02], - [ 1.59000e+01, 1.08900e+00, -3.08000e-02, 3.69800e-02], - [-8.35500e-01, 4.34200e-01, -2.09200e-02, -1.09800e-02], - [-5.58600e-01, 1.66900e-01, 5.09500e-02, -1.51600e-02], - [-2.24500e-01, 4.67800e-02, 4.02500e-02, -8.96900e-04], - [-8.96900e-02, 1.83300e-02, 2.48700e-03, 2.61600e-03]]) -# Reaction index: Chemkin #1450; RMG #74549 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(8231); C6H6O(1445), C8H10O(8231); - -# Reaction 1449 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8231) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.13000e+01, -3.04500e-01, -6.82000e-01, -1.03600e-01], - [ 2.00800e+01, 1.64300e+00, 3.10400e-01, -3.72300e-02], - [-7.61700e-01, 1.55100e-01, 1.22000e-01, 3.47800e-02], - [-5.65500e-01, -5.48100e-03, 2.08200e-02, 3.11300e-02], - [-2.43400e-01, 6.69600e-02, 7.71600e-03, 2.90500e-03], - [-7.63100e-02, 5.91800e-02, 1.44400e-02, -2.85700e-03]]) -# Reaction index: Chemkin #1451; RMG #74550 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(8367); C6H6O(1445), C8H10O(8367); - -# Reaction 1450 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.97700e+01, -1.93400e+00, -8.04300e-01, -6.82000e-02], - [ 1.99000e+01, 2.06400e+00, 2.03700e-01, -2.57900e-02], - [-1.06400e+00, 3.10800e-01, 1.13000e-01, 1.61900e-02], - [-6.05700e-01, 6.82800e-02, 2.58300e-02, 1.70000e-02], - [-2.16300e-01, 1.23200e-01, 4.94400e-03, -1.36100e-03], - [-8.10100e-02, 9.15800e-02, 1.19300e-02, -4.11800e-03]]) -# Reaction index: Chemkin #1452; RMG #74715 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(8231); - -# Reaction 1451 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8231) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.84500e+01, 1.57600e+00, -5.61700e-01, -3.24100e-02], - [ 2.50600e+01, 8.92300e-01, 1.26900e-01, -5.37400e-02], - [-5.12700e-01, 1.98700e-01, 3.02600e-02, 6.03300e-03], - [-4.28900e-01, 1.18600e-01, 1.21400e-02, 1.87100e-02], - [-2.91600e-01, 1.03600e-01, 1.20500e-02, 2.00000e-03], - [-1.60700e-01, 5.20300e-02, 1.19900e-02, -3.83400e-03]]) -# Reaction index: Chemkin #1453; RMG #74716 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(8367); - -# Reaction 1452 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.69300e+01, -9.95400e-02, -6.74300e-01, 2.65400e-03], - [ 2.49600e+01, 1.27100e+00, 2.75900e-02, -3.89600e-02], - [-7.64200e-01, 3.32000e-01, 2.40900e-02, -7.84300e-03], - [-4.50700e-01, 1.67100e-01, 1.84800e-02, 9.02200e-03], - [-2.52900e-01, 1.39500e-01, 7.68600e-03, 5.59200e-04], - [-1.54900e-01, 7.53300e-02, 7.08300e-03, -3.81600e-03]]) -# Reaction index: Chemkin #1454; RMG #74881 -# PDep reaction: PDepNetwork #492 -# Flux pairs: C8H10O(8037), C8H10O(8231); - -# Reaction 1453 -chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(8231) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.42700e+00, 2.48200e+00, -3.96800e-02, -1.41100e-01], - [ 1.39900e+01, 1.96600e-01, 1.39000e-01, 7.88600e-02], - [-4.69300e-01, 1.65900e-01, -6.78600e-02, 7.50600e-03], - [-4.64800e-01, 1.96300e-01, 4.20800e-03, -2.67200e-03], - [-3.13800e-01, 8.50400e-02, 3.10900e-02, 9.81300e-03], - [-1.40300e-01, 8.51500e-03, 9.96800e-03, 6.14800e-03]]) -# Reaction index: Chemkin #1455; RMG #74882 -# PDep reaction: PDepNetwork #492 -# Flux pairs: C8H10O(8037), C8H10O(8367); - -# Reaction 1454 -chebyshev_reaction('C8H10O(8037) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.27900e+00, 6.75500e-01, -1.14400e-01, -1.10400e-01], - [ 1.42200e+01, 4.78700e-01, 3.10100e-02, 1.10600e-01], - [-6.18400e-01, 3.08700e-01, -1.09500e-01, 5.81300e-03], - [-4.52500e-01, 2.55700e-01, -3.36600e-03, -1.09800e-02], - [-2.55100e-01, 1.14500e-01, 2.69300e-02, 6.63900e-03], - [-1.23500e-01, 2.77200e-02, 5.25000e-03, 5.20800e-03]]) -# Reaction index: Chemkin #1456; RMG #75055 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(8231); - -# Reaction 1455 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8231) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.49500e+00, 2.53700e+00, -3.50300e-01, -6.72600e-02], - [-4.80300e-01, 7.92200e-01, 1.24500e-01, -9.37100e-03], - [-4.51800e-01, 1.52000e-01, 1.07700e-02, 3.82400e-03], - [-4.16700e-01, 9.20100e-02, 2.49200e-02, 2.04500e-02], - [-2.64000e-01, 6.47600e-02, 2.38200e-02, 8.35800e-03], - [-1.30800e-01, 2.28200e-02, 1.30600e-02, -1.11300e-03]]) -# Reaction index: Chemkin #1457; RMG #75056 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(8367); - -# Reaction 1456 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.93600e+00, 8.62300e-01, -4.61000e-01, -3.64700e-02], - [-5.37400e-01, 1.20300e+00, 1.04100e-02, 4.21000e-03], - [-7.17800e-01, 3.25100e-01, -8.75200e-03, -1.21200e-02], - [-4.56800e-01, 1.66000e-01, 2.80100e-02, 6.74800e-03], - [-2.34200e-01, 1.11300e-01, 2.11500e-02, 3.90000e-03], - [-1.28400e-01, 5.01000e-02, 9.87200e-03, -2.05400e-03]]) -# Reaction index: Chemkin #1458; RMG #75819 -# PDep reaction: PDepNetwork #909 -# Flux pairs: C8H10O(1890), C8H10O(8367); - -# Reaction 1457 -chebyshev_reaction('C8H10O(1890) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.60800e+00, -2.01800e+00, -4.15000e-01, -9.03700e-02], - [ 1.62600e+01, 1.21400e+00, 3.53500e-02, 6.20700e-02], - [-8.63700e-01, 3.59700e-01, -5.15100e-02, -3.09100e-03], - [-5.57700e-01, 1.72200e-01, 4.56500e-02, -1.44000e-02], - [-2.13700e-01, 7.30000e-02, 4.83800e-02, 2.11900e-03], - [-8.89800e-02, 2.91500e-02, 5.97000e-03, 4.48400e-03]]) -# Reaction index: Chemkin #1459; RMG #75526 -# PDep reaction: PDepNetwork #510 -# Flux pairs: C8H10O(8231), C8H10O(1890); - -# Reaction 1458 -chebyshev_reaction('C8H10O(8231) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.58500e+00, -2.32600e-01, -3.41500e-01, -1.20900e-01], - [ 1.53000e+01, 9.37000e-01, 1.36500e-01, 3.00200e-02], - [-7.99000e-01, 2.50700e-01, -1.97100e-02, -3.48800e-03], - [-5.73100e-01, 1.41300e-01, 5.06100e-02, -1.02700e-02], - [-2.67400e-01, 5.34100e-02, 5.74100e-02, 1.92700e-03], - [-1.08000e-01, 8.40100e-03, 1.61000e-02, 4.02300e-03]]) -# Reaction index: Chemkin #1460; RMG #76103 -# PDep reaction: PDepNetwork #319 -# Flux pairs: C6H6O(1445), C6H7O(1325); hydroperoxyl(17), O2(16); - -# Reaction 1459 -chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> O2(16) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.67900e-02, -9.01000e-01, -2.53700e-01, 2.67500e-03], - [ 8.35400e+00, 6.43300e-01, 6.98000e-02, -6.21800e-02], - [ 3.38800e-01, 9.68900e-02, 8.20700e-02, 1.02200e-02], - [ 5.65900e-02, 5.12800e-02, 2.86800e-02, 1.18000e-02], - [ 2.20000e-02, 3.93300e-02, 1.45200e-02, 3.08300e-03], - [-1.07700e-03, 6.12900e-03, 7.00300e-03, 3.13600e-03]]) -# Reaction index: Chemkin #1461; RMG #76192 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1460 -reaction('R1_44(40) + 2BF_radical_3(8) <=> P1_44(41) + C8H10O(1422)', [2.300000e+13, -0.32, 0.0]) -# Reaction index: Chemkin #1462; RMG #76193 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); R1_44(40), P1_44(41); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1461 -reaction('R1_44(40) + 2BF_radical_2(6) <=> P1_44(41) + C8H10O(1422)', [2.300000e+13, -0.32, 0.0]) -# Reaction index: Chemkin #1463; RMG #26390 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_2(6), 2BF(1); -# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1462 -reaction('C5H6O3(1629) + 2BF_radical_2(6) <=> C5H5O3(1620) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) -# Reaction index: Chemkin #1464; RMG #26391 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_1(4), 2BF(1); -# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1463 -reaction('C5H6O3(1629) + 2BF_radical_1(4) <=> C5H5O3(1620) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) -# Reaction index: Chemkin #1465; RMG #26392 -# Template reaction: H_Abstraction -# Flux pairs: C5H5O3(1620), C5H6O3(1629); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;OOC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1464 -reaction('C5H5O3(1620) + 2BF(1) <=> C5H6O3(1629) + 2BF_radical_3(8)', [1.482000e-02, 4.313, 8.016]) -# Reaction index: Chemkin #1466; RMG #26393 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_0(2), 2BF(1); -# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -7.3 to -7.3 kJ/mol. - -# Reaction 1465 -reaction('C5H6O3(1629) + 2BF_radical_0(2) <=> C5H5O3(1620) + 2BF(1)', [6.391396e-04, 4.352, -1.737]) -# Reaction index: Chemkin #1467; RMG #26394 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(10), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1466 -reaction('C5H6O3(1629) + C8H11O(10) <=> C5H5O3(1620) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1468; RMG #26395 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(12), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1467 -reaction('C5H6O3(1629) + C8H11O(12) <=> C5H5O3(1620) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1469; RMG #26396 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(14), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 1468 -reaction('C5H6O3(1629) + C8H11O(14) <=> C5H5O3(1620) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1470; RMG #48470 -# PDep reaction: PDepNetwork #58 -# Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); - -# Reaction 1469 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1629) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.43200e-01, -1.67100e-03, -1.16200e-03, -6.51900e-04], - [ 1.12500e+01, -1.17200e-03, -8.14300e-04, -4.56200e-04], - [-1.52500e+00, 1.23900e-03, 8.62300e-04, 4.84200e-04], - [-3.52400e-01, 4.71300e-04, 3.27800e-04, 1.83900e-04], - [-9.02300e-02, -7.45400e-04, -5.17600e-04, -2.89400e-04], - [-7.42200e-02, -4.11100e-04, -2.84900e-04, -1.58600e-04]], - options='duplicate') -# Reaction index: Chemkin #1471; RMG #61123 -# PDep reaction: PDepNetwork #67 -# Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); - -# Reaction 1470 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1629) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.10900e+01, -2.57700e-01, -1.45600e-01, -5.22600e-02], - [ 1.43200e+01, 1.95500e-01, 1.03900e-01, 3.08100e-02], - [ 1.83100e-01, 5.95400e-02, 3.51800e-02, 1.39600e-02], - [ 2.13500e-02, -1.13800e-03, 2.22500e-03, 3.50100e-03], - [-9.44100e-03, -7.68600e-03, -3.57000e-03, -4.43100e-04], - [-6.74700e-03, -4.07000e-03, -2.47000e-03, -9.76600e-04]], - options='duplicate') -# Reaction index: Chemkin #1472; RMG #61223 -# PDep reaction: PDepNetwork #57 -# Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); - -# Reaction 1471 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1629) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.18200e+01, 3.21900e-01, -6.42500e-02, 6.06300e-03], - [-7.51100e-01, 5.33300e-01, -9.31100e-02, 5.51800e-03], - [-4.95400e-01, 2.96200e-01, -2.70000e-02, -2.81600e-03], - [-2.70200e-01, 9.01200e-02, 1.42500e-02, -2.43400e-03], - [-1.21900e-01, -1.20100e-02, 1.95000e-02, 2.36100e-03], - [-4.92500e-02, -3.08200e-02, 9.13800e-03, 4.29600e-03]], - options='duplicate') -# Reaction index: Chemkin #1473; RMG #76324 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1620); - -# Reaction 1472 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.59700e+01, 1.95600e+00, -2.81600e-02, -1.33500e-02], - [ 2.63200e+01, 4.46100e-02, 2.78300e-02, 1.24900e-02], - [-9.22800e-01, 9.71300e-03, 7.22200e-03, 4.43500e-03], - [-2.05800e-01, -7.63600e-03, -5.09200e-03, -2.59900e-03], - [ 2.84100e-02, -7.13600e-03, -4.66600e-03, -2.31900e-03], - [ 2.63600e-02, 3.33000e-03, 2.01600e-03, 8.33000e-04]]) -# Reaction index: Chemkin #1474; RMG #10020 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_2(6); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1473 -reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_2(6)', [2.163867e-03, 4.29, 7.536]) -# Reaction index: Chemkin #1475; RMG #10021 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_1(4); -# Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1474 -reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_1(4)', [2.163867e-03, 4.29, 7.536]) -# Reaction index: Chemkin #1476; RMG #10022 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1475 -reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8)', [1.806000e-03, 4.34, 3.5]) -# Reaction index: Chemkin #1477; RMG #10023 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_0(2); -# Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 1476 -reaction('C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_0(2)', [1.630301e-04, 4.81, 8.49]) -# Reaction index: Chemkin #1478; RMG #10024 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(10), 2BF(1); -# Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 1477 -reaction('C6H8O(1809) + C8H11O(10) <=> C6H7O(1325) + 2BF(1)', [9.810000e-03, 4.34, 11.0]) -# Reaction index: Chemkin #1479; RMG #10025 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(12), 2BF(1); -# Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 1478 -reaction('C6H8O(1809) + C8H11O(12) <=> C6H7O(1325) + 2BF(1)', [9.810000e-03, 4.34, 11.0]) -# Reaction index: Chemkin #1480; RMG #10026 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(14), 2BF(1); -# Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 1479 -reaction('C6H8O(1809) + C8H11O(14) <=> C6H7O(1325) + 2BF(1)', [1.764908e-03, 4.576, 5.693]) -# Reaction index: Chemkin #1481; RMG #11235 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_2(6), 2BF(1); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1480 -reaction('C6H8O(1809) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1)', [1.706000e-03, 4.34, 3.1]) -# Reaction index: Chemkin #1482; RMG #11236 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_1(4), 2BF(1); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1481 -reaction('C6H8O(1809) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1)', [1.706000e-03, 4.34, 3.1]) -# Reaction index: Chemkin #1483; RMG #11237 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1482 -reaction('C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8)', [4.580000e-03, 4.34, 11.7]) -# Reaction index: Chemkin #1484; RMG #11238 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_0(2), 2BF(1); -# Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1483 -reaction('C6H8O(1809) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1)', [1.806000e-03, 4.34, 3.5]) -# Reaction index: Chemkin #1485; RMG #11239 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(10); -# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from 152.4 to 152.6 kJ/mol to match endothermicity of reaction. - -# Reaction 1484 -reaction('C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(10)', [1.770000e-02, 4.34, 36.476]) -# Reaction index: Chemkin #1486; RMG #11240 -# Template reaction: H_Abstraction -# Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(12); -# From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -# Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1485 -reaction('C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(12)', [1.770000e-02, 4.34, 36.548]) -# Reaction index: Chemkin #1487; RMG #11241 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1809), C6H7O(1786); C8H11O(14), 2BF(1); -# Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1486 -reaction('C6H8O(1809) + C8H11O(14) <=> C6H7O(1786) + 2BF(1)', [6.908408e-03, 4.34, -0.244]) -# Reaction index: Chemkin #1488; RMG #25006 -# PDep reaction: PDepNetwork #268 -# Flux pairs: C6H6O(1445), C6H8O(1809); C2H4(103), hcch(101); - -# Reaction 1487 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> hcch(101) + C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.79300e+01, -5.05000e-09, -3.52300e-09, -1.98900e-09], - [ 2.82300e+01, 4.04800e-09, 2.82500e-09, 1.59500e-09], - [ 8.55200e-01, -1.88500e-10, -1.31500e-10, -7.42600e-11], - [ 1.68600e-01, -2.58500e-11, -1.80300e-11, -1.01700e-11], - [ 2.19900e-02, 7.16400e-12, 4.99600e-12, 2.81600e-12], - [ 2.10300e-03, -5.20700e-13, -3.57500e-13, -1.88700e-13]]) -# Reaction index: Chemkin #1489; RMG #41687 -# PDep reaction: PDepNetwork #229 -# Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); - -# Reaction 1488 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.61000e+00, -1.06900e-01, -5.82200e-02, -1.98300e-02], - [ 5.69300e+00, -4.35100e-02, -2.33500e-02, -7.56500e-03], - [-1.58900e+00, 1.22500e-01, 6.21400e-02, 1.69700e-02], - [-4.41700e-01, 4.49800e-02, 2.04800e-02, 3.43300e-03], - [-1.60600e-01, -3.96100e-02, -1.67200e-02, -1.48900e-03], - [-9.99000e-02, -1.34200e-02, -2.66500e-03, 2.75800e-03]], - options='duplicate') -# Reaction index: Chemkin #1490; RMG #43480 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); - -# Reaction 1489 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.29600e+01, 3.08300e-01, -9.13100e-02, 1.54900e-02], - [-4.42300e-01, 4.25900e-01, -8.72800e-02, -4.54000e-03], - [-2.27800e-01, 2.23500e-01, -1.64700e-02, -1.37500e-02], - [-1.20300e-01, 1.12700e-01, 1.99700e-03, -6.34000e-03], - [-7.08700e-02, 6.64200e-02, 4.87600e-04, -1.26300e-03], - [-4.34500e-02, 3.94700e-02, 1.17200e-03, -1.45200e-03]], - options='duplicate') -# Reaction index: Chemkin #1491; RMG #46003 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(1809); - -# Reaction 1490 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.48600e+00, 3.16800e+00, -3.81400e-01, -8.06100e-02], - [ 8.84100e+00, 3.09300e-01, 9.91800e-02, -1.03100e-02], - [-2.97400e+00, 2.18500e-01, 9.87100e-02, 1.72300e-02], - [-7.45300e-01, -1.70500e-01, -6.13900e-02, 5.46900e-04], - [-2.44000e-01, -7.57800e-02, -2.91100e-02, -5.07000e-04], - [-1.07000e-01, 7.15100e-02, 2.53700e-02, -1.90400e-03]]) -# Reaction index: Chemkin #1492; RMG #46034 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(1809); - -# Reaction 1491 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.17500e+01, 3.11200e+00, -4.06000e-01, -8.45300e-02], - [ 1.36400e+01, 2.50900e-01, 7.32000e-02, -1.44900e-02], - [-2.52100e+00, 2.10500e-01, 9.50900e-02, 1.65500e-02], - [-6.37100e-01, -1.70300e-01, -6.07300e-02, 7.23000e-04], - [-2.87000e-01, -7.43100e-02, -2.67700e-02, 7.96600e-04], - [-1.62600e-01, 7.91500e-02, 2.93200e-02, -9.54800e-04]]) -# Reaction index: Chemkin #1493; RMG #46065 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(1809); - -# Reaction 1492 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.14500e+01, 3.11300e+00, -4.05400e-01, -8.44500e-02], - [ 1.33300e+01, 2.52200e-01, 7.37600e-02, -1.44100e-02], - [-2.51000e+00, 2.10700e-01, 9.51500e-02, 1.65600e-02], - [-6.58300e-01, -1.70300e-01, -6.07600e-02, 7.13400e-04], - [-2.91600e-01, -7.43500e-02, -2.68300e-02, 7.63300e-04], - [-1.56900e-01, 7.90000e-02, 2.92300e-02, -9.78100e-04]]) -# Reaction index: Chemkin #1494; RMG #46096 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), C6H8O(1809); - -# Reaction 1493 -chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.19400e+01, 3.05600e+00, -4.30400e-01, -8.81600e-02], - [ 2.28700e+01, 1.88700e-01, 4.62900e-02, -1.83000e-02], - [-2.74500e+00, 1.99700e-01, 9.09100e-02, 1.62800e-02], - [-5.26300e-01, -1.69700e-01, -5.92500e-02, 1.47700e-03], - [-1.12100e-01, -7.24800e-02, -2.37300e-02, 2.60300e-03], - [-7.80400e-02, 8.49400e-02, 3.29000e-02, 2.95900e-04]]) -# Reaction index: Chemkin #1495; RMG #46127 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(1809); - -# Reaction 1494 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.23100e+01, 3.04700e+00, -4.45400e-01, -1.01600e-01], - [ 1.38900e+01, 1.97000e-01, 4.52000e-02, -2.26200e-02], - [-2.58800e+00, 1.69900e-01, 7.28400e-02, 8.88200e-03], - [-6.51900e-01, -1.87600e-01, -6.98700e-02, -2.23000e-03], - [-2.87600e-01, -7.37300e-02, -2.59500e-02, 1.38600e-03], - [-1.71600e-01, 8.72900e-02, 3.38700e-02, 5.53300e-04]]) -# Reaction index: Chemkin #1496; RMG #76922 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), C6H8O(4569); - -# Reaction 1495 -chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.63900e+01, -1.55600e+00, 1.12300e-02, -5.79800e-02], - [ 2.24900e+01, 1.99500e+00, -2.52600e-01, -8.31200e-02], - [-1.26700e+00, -4.57800e-01, 3.74400e-02, 1.68300e-01], - [-7.75900e-01, 7.84100e-03, 6.91500e-02, -2.51500e-02], - [-2.71400e-01, -4.76100e-02, -1.47000e-01, -7.84000e-03], - [-9.86600e-02, -2.68900e-02, -6.07100e-02, 9.77000e-03]]) -# Reaction index: Chemkin #1497; RMG #46219 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(1809); - -# Reaction 1496 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.51000e+01, 3.19900e+00, -3.56600e-01, -6.57000e-02], - [ 2.11300e+01, 1.74300e-01, 3.70000e-02, -2.40800e-02], - [-2.31500e+00, 1.73600e-01, 9.76600e-02, 2.98700e-02], - [-6.00700e-01, 3.12300e-03, 2.15700e-02, 1.75700e-02], - [-2.15900e-01, -3.15800e-02, -1.68600e-02, -3.04700e-03], - [-1.47400e-01, 6.41200e-05, 1.82300e-03, 1.72800e-03]]) -# Reaction index: Chemkin #1498; RMG #76455 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1786); - -# Reaction 1497 -chebyshev_reaction('C6H8O(4572) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.12100e+01, 1.35300e+00, -2.96300e-01, -6.28000e-02], - [ 1.09800e+01, 4.51700e-01, 1.70800e-01, 7.71200e-03], - [-2.71200e+00, 2.03100e-01, 9.76300e-02, 2.15700e-02], - [-1.01300e+00, -1.62200e-01, -5.69400e-02, 2.82800e-03], - [-4.04000e-01, -5.55900e-02, -2.56500e-02, -3.49500e-03], - [-1.12400e-01, 5.05700e-02, 1.61400e-02, -3.10800e-03]]) -# Reaction index: Chemkin #1499; RMG #76456 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1325); - -# Reaction 1498 -chebyshev_reaction('C6H8O(4572) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.43400e+01, 1.53500e+00, -2.15600e-01, -4.80100e-02], - [ 1.29900e+01, 3.97900e-01, 1.58000e-01, 1.33700e-02], - [-2.36000e+00, 1.03200e-01, 5.80900e-02, 1.88800e-02], - [-1.16400e+00, -1.11100e-01, -3.89200e-02, 2.53300e-03], - [-4.93900e-01, -1.91400e-02, -1.40600e-02, -5.30900e-03], - [-1.34300e-01, 3.19700e-02, 1.21000e-02, -4.06100e-04]]) -# Reaction index: Chemkin #1500; RMG #76485 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1786); - -# Reaction 1499 -chebyshev_reaction('C6H8O(5069) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.65900e+01, 1.31200e+00, -3.16100e-01, -6.77900e-02], - [ 1.56100e+01, 4.25600e-01, 1.55700e-01, 2.44900e-03], - [-2.33100e+00, 2.09900e-01, 9.88400e-02, 2.03500e-02], - [-9.10900e-01, -1.66700e-01, -5.89700e-02, 2.31500e-03], - [-4.24800e-01, -6.30900e-02, -2.79600e-02, -3.16600e-03], - [-1.41000e-01, 5.30600e-02, 1.69800e-02, -3.20900e-03]]) -# Reaction index: Chemkin #1501; RMG #76486 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1325); - -# Reaction 1500 -chebyshev_reaction('C6H8O(5069) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.98100e+01, 1.50200e+00, -2.31600e-01, -5.21700e-02], - [ 1.75400e+01, 3.95000e-01, 1.53700e-01, 1.00900e-02], - [-2.00200e+00, 1.15600e-01, 6.27400e-02, 1.88400e-02], - [-1.07500e+00, -1.16500e-01, -4.06300e-02, 2.73300e-03], - [-5.19700e-01, -2.50600e-02, -1.63600e-02, -5.37200e-03], - [-1.60800e-01, 3.29000e-02, 1.19200e-02, -9.27100e-04]]) -# Reaction index: Chemkin #1502; RMG #76515 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1786); - -# Reaction 1501 -chebyshev_reaction('C6H8O(4568) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.62900e+01, 1.31300e+00, -3.15700e-01, -6.76800e-02], - [ 1.53100e+01, 4.26100e-01, 1.56100e-01, 2.55700e-03], - [-2.31800e+00, 2.09700e-01, 9.88200e-02, 2.03700e-02], - [-9.32100e-01, -1.66600e-01, -5.89300e-02, 2.32600e-03], - [-4.29900e-01, -6.29400e-02, -2.79200e-02, -3.17400e-03], - [-1.35900e-01, 5.29900e-02, 1.69500e-02, -3.20900e-03]]) -# Reaction index: Chemkin #1503; RMG #76516 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1325); - -# Reaction 1502 -chebyshev_reaction('C6H8O(4568) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.95100e+01, 1.50300e+00, -2.31200e-01, -5.20800e-02], - [ 1.72300e+01, 3.95100e-01, 1.53800e-01, 1.01600e-02], - [-1.98900e+00, 1.15300e-01, 6.26400e-02, 1.88400e-02], - [-1.09600e+00, -1.16400e-01, -4.05900e-02, 2.73000e-03], - [-5.24800e-01, -2.49300e-02, -1.63100e-02, -5.37100e-03], - [-1.55800e-01, 3.28800e-02, 1.19300e-02, -9.15700e-04]]) -# Reaction index: Chemkin #1504; RMG #76545 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1786); - -# Reaction 1503 -chebyshev_reaction('C6H8O(3458) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.69100e+01, 1.26800e+00, -3.37100e-01, -7.28300e-02], - [ 2.46700e+01, 3.90900e-01, 1.37100e-01, -3.23500e-03], - [-2.62200e+00, 2.11200e-01, 9.76300e-02, 1.87200e-02], - [-7.99100e-01, -1.71100e-01, -6.10800e-02, 1.68400e-03], - [-2.21500e-01, -6.87500e-02, -2.94400e-02, -2.73000e-03], - [-2.83100e-02, 5.71600e-02, 1.87300e-02, -3.02700e-03]]) -# Reaction index: Chemkin #1505; RMG #76546 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1325); - -# Reaction 1504 -chebyshev_reaction('C6H8O(3458) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.02100e+01, 1.46900e+00, -2.48100e-01, -5.65300e-02], - [ 2.65000e+01, 3.86500e-01, 1.46600e-01, 6.13400e-03], - [-2.32500e+00, 1.25100e-01, 6.58100e-02, 1.82800e-02], - [-9.75600e-01, -1.21900e-01, -4.25300e-02, 2.71500e-03], - [-3.17200e-01, -3.09400e-02, -1.85800e-02, -5.40000e-03], - [-4.01800e-02, 3.39100e-02, 1.18400e-02, -1.38900e-03]]) -# Reaction index: Chemkin #1506; RMG #76575 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1786); - -# Reaction 1505 -chebyshev_reaction('C6H8O(5080) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.71700e+01, 1.26300e+00, -3.46600e-01, -8.19200e-02], - [ 1.58300e+01, 3.99100e-01, 1.41700e-01, -1.62000e-03], - [-2.42100e+00, 1.85700e-01, 8.46700e-02, 1.47700e-02], - [-9.35900e-01, -1.77900e-01, -6.53200e-02, 4.67400e-05], - [-4.27500e-01, -6.42900e-02, -2.83300e-02, -3.03200e-03], - [-1.48600e-01, 5.58800e-02, 1.85000e-02, -2.73200e-03]]) -# Reaction index: Chemkin #1507; RMG #76576 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1325); - -# Reaction 1506 -chebyshev_reaction('C6H8O(5080) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.04200e+01, 1.46400e+00, -2.56100e-01, -6.42500e-02], - [ 1.77100e+01, 3.83200e-01, 1.47000e-01, 7.90500e-03], - [-2.12100e+00, 1.00600e-01, 5.32200e-02, 1.44400e-02], - [-1.11500e+00, -1.23000e-01, -4.44800e-02, 1.18400e-03], - [-5.28400e-01, -2.56700e-02, -1.64900e-02, -5.21000e-03], - [-1.68900e-01, 3.39500e-02, 1.25600e-02, -6.34600e-04]]) -# Reaction index: Chemkin #1508; RMG #76605 -# PDep reaction: PDepNetwork #419 -# Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1786); - -# Reaction 1507 -chebyshev_reaction('C6H8O(4569) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.16800e+01, 1.25200e+00, -3.41800e-01, -7.11200e-02], - [ 2.74200e+01, 3.65600e-01, 1.29600e-01, -8.57900e-04], - [-3.39800e+00, 1.80600e-01, 8.45700e-02, 1.72300e-02], - [-1.08700e+00, -2.21600e-01, -8.69200e-02, -5.74300e-03], - [-2.15700e-01, -1.26000e-01, -6.07600e-02, -1.35800e-02], - [ 7.94600e-02, 2.47300e-02, -8.08400e-04, -1.12400e-02]]) -# Reaction index: Chemkin #1509; RMG #76606 -# PDep reaction: PDepNetwork #419 -# Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1325); - -# Reaction 1508 -chebyshev_reaction('C6H8O(4569) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.50200e+01, 1.46600e+00, -2.47400e-01, -5.45700e-02], - [ 2.92100e+01, 3.94800e-01, 1.52600e-01, 9.79500e-03], - [-3.13000e+00, 1.24800e-01, 6.54600e-02, 1.82000e-02], - [-1.30300e+00, -1.50500e-01, -5.90400e-02, -3.61200e-03], - [-3.53900e-01, -7.34700e-02, -4.33600e-02, -1.51800e-02], - [ 4.15900e-02, 4.84400e-03, -5.93400e-03, -9.05400e-03]]) -# Reaction index: Chemkin #1510; RMG #76635 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1786); - -# Reaction 1509 -chebyshev_reaction('C6H8O(3457) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.01800e+01, 1.35700e+00, -2.88200e-01, -5.49800e-02], - [ 2.29800e+01, 3.68900e-01, 1.23900e-01, -8.53300e-03], - [-1.82200e+00, 2.19600e-01, 1.14800e-01, 3.17600e-02], - [-5.61800e-01, -1.75900e-02, 1.12300e-02, 1.65600e-02], - [-2.33700e-01, -3.51100e-02, -2.01100e-02, -4.47000e-03], - [-1.28100e-01, -1.24900e-03, -4.39500e-04, 1.02100e-04]]) -# Reaction index: Chemkin #1511; RMG #76636 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1325); - -# Reaction 1510 -chebyshev_reaction('C6H8O(3457) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.37100e+01, 1.51100e+00, -2.19900e-01, -4.25700e-02], - [ 2.48100e+01, 3.97900e-01, 1.49600e-01, 5.27100e-03], - [-1.16100e+00, 1.32900e-01, 7.47000e-02, 2.40900e-02], - [-4.80700e-01, -5.88800e-02, -1.01700e-02, 1.14400e-02], - [-2.48700e-01, -1.81600e-02, -1.42500e-02, -5.30100e-03], - [-1.20900e-01, 5.28700e-03, 1.73800e-04, -2.15600e-03]]) -# Reaction index: Chemkin #1512; RMG #76694 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C5H5O3(1620), C5H6O3(1629); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - -# Reaction 1511 -reaction('C5H5O3(1620) + PB8(20) <=> C5H6O3(1629) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1513; RMG #76699 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C5H5O3(1620), C5H6O3(1629); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1512 -reaction('C5H5O3(1620) + PB9(21) <=> C5H6O3(1629) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1514; RMG #76704 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C5H5O3(1620), C5H6O3(1629); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1513 -reaction('C5H5O3(1620) + PB10(22) <=> C5H6O3(1629) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1515; RMG #76709 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1620), C5H6O3(1629); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1514 -reaction('C5H5O3(1620) + C8H13O(1335) <=> C5H6O3(1629) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1516; RMG #76742 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 1515 -reaction('C6H7O(1786) + PB8(20) <=> C6H8O(1809) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #1517; RMG #76743 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 1516 -reaction('C6H7O(1325) + PB8(20) <=> C6H8O(1809) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1518; RMG #76747 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1517 -reaction('C6H7O(1786) + PB9(21) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1519; RMG #76748 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1518 -reaction('C6H7O(1325) + PB9(21) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1520; RMG #76752 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1519 -reaction('C6H7O(1786) + PB10(22) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1521; RMG #76753 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1520 -reaction('C6H7O(1325) + PB10(22) <=> C6H8O(1809) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1522; RMG #76757 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1521 -reaction('C6H7O(1786) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1523; RMG #76758 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1522 -reaction('C6H7O(1325) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1524; RMG #76762 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1620), C5H6O3(1629); -# From training reaction 244 used for Orad_O_H;OOC -# Exact match found for rate rule [Orad_O_H;OOC] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -8.2 to -8.2 kJ/mol. - -# Reaction 1523 -reaction('hydroperoxyl(17) + C5H5O3(1620) <=> O2(16) + C5H6O3(1629)', [1.200000e+11, 0.0, -1.95]) -# Reaction index: Chemkin #1525; RMG #76773 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1809); -# Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1524 -reaction('hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1809)', [5.689542e-02, 4.126, 21.217]) -# Reaction index: Chemkin #1526; RMG #76774 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1325), C6H8O(1809); -# Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1525 -reaction('hydroperoxyl(17) + C6H7O(1325) <=> O2(16) + C6H8O(1809)', [3.062323e+00, 3.295, 9.354]) -# Reaction index: Chemkin #1527; RMG #76849 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H8O(1809); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1526 -reaction('C2H5(127) + C6H7O(1786) <=> C2H4(103) + C6H8O(1809)', [2.330481e+15, -0.9, 0.227]) -# Reaction index: Chemkin #1528; RMG #76850 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1527 -reaction('C2H5(127) + C6H7O(1325) <=> C2H4(103) + C6H8O(1809)', [6.870000e+13, -0.35, 0.0]) -# Reaction index: Chemkin #1529; RMG #76858 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1786); - -# Reaction 1528 -chebyshev_reaction('C6H8O(1809) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.02300e+01, 4.57000e-01, -2.10600e-01, 4.85200e-03], - [ 2.54900e+01, 6.11300e-01, -5.95100e-02, -1.70800e-02], - [-2.64000e-01, 2.24100e-01, 1.35800e-02, -1.17700e-02], - [-1.52400e-01, 7.30900e-02, 2.85300e-02, -3.03900e-03], - [-8.37600e-02, 3.37500e-02, 2.05300e-02, 9.68400e-05], - [-5.17500e-02, 2.47400e-02, 1.09400e-02, -1.99000e-04]]) -# Reaction index: Chemkin #1530; RMG #76859 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1325); - -# Reaction 1529 -chebyshev_reaction('C6H8O(1809) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.77600e+01, 1.20600e+00, -2.63400e-01, -1.57000e-02], - [ 3.14800e+01, 3.93100e-01, 6.82200e-02, -3.42000e-02], - [-1.28300e-01, 1.37700e-01, 3.17400e-02, -8.04200e-03], - [-4.97100e-02, 1.10600e-02, 2.21100e-02, 1.72900e-03], - [-3.22900e-02, 6.26100e-03, 6.25500e-03, 2.65400e-03], - [-3.65800e-02, 1.92400e-02, 5.44900e-04, -6.65500e-04]]) -# Reaction index: Chemkin #1531; RMG #76923 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), C6H8O(7508); - -# Reaction 1530 -chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.72800e+01, 2.25300e+00, 9.02000e-02, -2.09800e-02], - [ 2.67000e+01, 1.77300e+00, -4.27500e-01, -9.63900e-02], - [-1.60500e+00, -3.85300e-01, 2.05600e-01, 1.13300e-01], - [-5.76300e-01, 7.30700e-02, 5.83200e-02, -6.91000e-02], - [-1.49400e-01, 2.17200e-02, -6.35400e-02, 7.29500e-03], - [-6.46600e-02, 7.98300e-03, 5.11100e-03, 1.78700e-02]]) -# Reaction index: Chemkin #1532; RMG #76924 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), C5H5O(1347); - -# Reaction 1531 -chebyshev_reaction('C6H8O(1809) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.06400e+01, 1.54000e+00, -2.10900e-01, -4.54500e-02], - [ 3.42300e+01, 9.98500e-02, 3.05400e-02, -6.20800e-03], - [-7.24800e-02, 1.39200e-01, 4.64200e-02, -3.12300e-03], - [-1.09700e-02, 1.13300e-02, 5.09500e-03, 2.21300e-04], - [-2.71600e-02, 5.72800e-03, 5.03200e-03, 1.23200e-03], - [-2.88800e-02, 6.04200e-03, 3.44400e-03, 1.45100e-03]]) -# Reaction index: Chemkin #1533; RMG #77250 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1777); - -# Reaction 1532 -chebyshev_reaction('C6H8O(1809) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.49300e+01, 4.95600e-01, -3.65900e-01, -3.91700e-02], - [ 2.80900e+01, 6.67400e-01, 4.93400e-03, -1.20900e-02], - [-3.86900e-01, 8.28300e-02, 2.35500e-02, -8.31400e-03], - [-2.35300e-01, -3.14300e-02, 1.92600e-02, 3.40100e-03], - [-1.55700e-01, -1.27100e-02, 6.04100e-03, 5.52200e-03], - [-1.07100e-01, 9.25300e-03, 8.48700e-04, 1.93000e-03]]) -# Reaction index: Chemkin #1534; RMG #79226 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(1809); - -# Reaction 1533 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.40900e+00, 5.70200e-02, -1.96500e-01, -4.43400e-02], - [ 1.09000e+01, 6.04900e-01, -2.88700e-02, 3.13300e-02], - [-2.64000e-01, 2.36300e-01, -6.26500e-02, -4.43900e-03], - [-1.75100e-01, 1.14300e-01, -1.23600e-03, -7.59000e-03], - [-8.84200e-02, 4.34200e-02, 2.02700e-02, 4.74700e-04], - [-4.71700e-02, 1.16000e-02, 1.12500e-02, 2.96800e-03]]) -# Reaction index: Chemkin #1535; RMG #11221 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_2(6), 2BF(1); -# Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1534 -reaction('C6H8O(1955) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1)', [1.138786e-03, 4.34, 2.038]) -# Reaction index: Chemkin #1536; RMG #11222 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_1(4), 2BF(1); -# Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1535 -reaction('C6H8O(1955) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1)', [1.138786e-03, 4.34, 2.038]) -# Reaction index: Chemkin #1537; RMG #11223 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_3(8), 2BF(1); -# Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1536 -reaction('C6H8O(1955) + 2BF_radical_3(8) <=> C6H7O(1786) + 2BF(1)', [2.542078e-03, 4.34, 10.278]) -# Reaction index: Chemkin #1538; RMG #11224 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_0(2), 2BF(1); -# Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1537 -reaction('C6H8O(1955) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1)', [7.606867e-04, 4.33, 3.087]) -# Reaction index: Chemkin #1539; RMG #11225 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(10), 2BF(1); -# Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1538 -reaction('C6H8O(1955) + C8H11O(10) <=> C6H7O(1786) + 2BF(1)', [4.837004e-03, 4.34, 6.2]) -# Reaction index: Chemkin #1540; RMG #11226 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(12), 2BF(1); -# Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] -# Euclidian distance = 1.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1539 -reaction('C6H8O(1955) + C8H11O(12) <=> C6H7O(1786) + 2BF(1)', [4.837004e-03, 4.34, 6.2]) -# Reaction index: Chemkin #1541; RMG #11227 -# Template reaction: H_Abstraction -# Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(14), 2BF(1); -# Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] -# Euclidian distance = 1.4142135623730951 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1540 -reaction('C6H8O(1955) + C8H11O(14) <=> C6H7O(1786) + 2BF(1)', [3.898297e-03, 4.34, -0.94]) -# Reaction index: Chemkin #1542; RMG #43504 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(1955); C5H5O(1326), C6H8O(1955); - -# Reaction 1541 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.08700e+01, 1.44100e-01, -1.93500e-01, -2.63800e-02], - [ 1.14800e-01, 4.40500e-01, -7.08700e-02, 1.16600e-02], - [-1.80300e-01, 1.56800e-01, -4.22500e-02, -1.51200e-02], - [-2.70000e-01, 7.70200e-02, -4.98700e-03, -3.02400e-03], - [-1.95500e-01, 4.46100e-02, 7.03300e-04, 3.63700e-03], - [-8.90700e-02, 2.19900e-02, 9.48200e-04, 1.68000e-03]]) -# Reaction index: Chemkin #1543; RMG #76477 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(1955); - -# Reaction 1542 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.36500e+00, 2.97300e+00, -4.82500e-01, -1.12600e-01], - [ 9.93600e+00, 3.62200e-01, 1.16600e-01, -1.35500e-02], - [-3.01800e+00, 2.08600e-01, 9.41700e-02, 1.78500e-02], - [-7.83500e-01, -1.96600e-01, -7.08800e-02, 4.12100e-05], - [-3.59800e-01, -6.94800e-02, -2.81600e-02, -2.80600e-03], - [-1.46800e-01, 7.64100e-02, 2.87300e-02, 3.81800e-04]]) -# Reaction index: Chemkin #1544; RMG #76507 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(1955); - -# Reaction 1543 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46000e+01, 2.92300e+00, -5.03700e-01, -1.15300e-01], - [ 1.47700e+01, 3.09500e-01, 9.44200e-02, -1.60500e-02], - [-2.54900e+00, 2.05000e-01, 9.32600e-02, 1.84200e-02], - [-6.73400e-01, -1.91000e-01, -6.72400e-02, 1.16400e-03], - [-4.07700e-01, -6.64100e-02, -2.49600e-02, -1.28400e-03], - [-2.06600e-01, 8.18700e-02, 3.18200e-02, 1.30100e-03]]) -# Reaction index: Chemkin #1545; RMG #76537 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(1955); - -# Reaction 1544 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.43000e+01, 2.92400e+00, -5.03200e-01, -1.15300e-01], - [ 1.44600e+01, 3.10700e-01, 9.49100e-02, -1.60000e-02], - [-2.53800e+00, 2.05100e-01, 9.32800e-02, 1.84100e-02], - [-6.94700e-01, -1.91100e-01, -6.73200e-02, 1.13600e-03], - [-4.12100e-01, -6.64800e-02, -2.50300e-02, -1.32200e-03], - [-2.00800e-01, 8.17600e-02, 3.17500e-02, 1.27700e-03]]) -# Reaction index: Chemkin #1546; RMG #78121 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), C6H8O(3458); - -# Reaction 1545 -chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.30800e+01, -1.09300e+00, -1.88800e-01, -7.81700e-02], - [ 1.75500e+01, 1.13200e+00, -2.23300e-02, 3.84400e-02], - [-4.99100e-02, 4.24700e-01, -7.91900e-02, -6.82000e-03], - [-5.00800e-01, 2.20100e-01, 1.95700e-02, -2.57100e-02], - [-3.16300e-01, 7.54400e-02, 4.86000e-02, -1.60500e-03], - [-1.22700e-01, 7.18200e-03, 1.86200e-02, 1.12500e-02]]) -# Reaction index: Chemkin #1547; RMG #76597 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(1955); - -# Reaction 1546 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.51600e+01, 2.85400e+00, -5.45800e-01, -1.33900e-01], - [ 1.50300e+01, 2.49800e-01, 6.24900e-02, -2.62500e-02], - [-2.61600e+00, 1.60700e-01, 6.85200e-02, 9.39900e-03], - [-6.87700e-01, -2.09600e-01, -7.74700e-02, -2.48600e-03], - [-4.07700e-01, -6.53600e-02, -2.39400e-02, -7.06500e-04], - [-2.14900e-01, 9.11300e-02, 3.70700e-02, 3.11200e-03]]) -# Reaction index: Chemkin #1548; RMG #78123 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), C6H8O(4569); - -# Reaction 1547 -chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.40800e+01, -1.27800e+00, 2.12000e-01, -1.70600e-02], - [ 1.96900e+01, 1.83800e+00, -3.42500e-02, 3.18900e-03], - [-9.08700e-01, -3.53800e-01, -2.24600e-01, 7.22400e-02], - [-9.11700e-01, 1.55800e-02, 1.30600e-01, 5.68000e-02], - [-3.72900e-01, 4.43100e-02, -8.36700e-02, -6.65400e-02], - [-1.38000e-01, -3.73500e-02, -9.20000e-02, -2.75500e-03]]) -# Reaction index: Chemkin #1549; RMG #76656 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(1955); - -# Reaction 1548 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.79000e+01, 3.03000e+00, -4.44000e-01, -9.41200e-02], - [ 2.22500e+01, 2.14600e-01, 4.95300e-02, -2.83100e-02], - [-2.40500e+00, 1.35000e-01, 8.23200e-02, 3.06500e-02], - [-6.76100e-01, -1.96000e-02, 1.41200e-02, 1.72800e-02], - [-3.46100e-01, -3.30300e-02, -2.22500e-02, -9.14300e-03], - [-1.86500e-01, -1.14000e-02, -2.30300e-03, 2.79700e-03]]) -# Reaction index: Chemkin #1550; RMG #78022 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), C6H8O(1809); - -# Reaction 1549 -chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.99300e+00, 8.98500e-01, -1.74700e-01, 2.56600e-03], - [ 2.82200e+00, 8.93000e-01, -2.90400e-02, -4.89000e-02], - [-2.61800e-01, 1.91600e-01, 6.44600e-02, -7.64800e-03], - [-9.40600e-02, 1.70600e-02, 2.37200e-02, 1.22500e-02], - [-6.52800e-02, 1.93800e-02, 1.05500e-03, 6.32300e-03], - [-5.16100e-02, 2.05600e-02, -1.86000e-04, 1.87900e-03]]) -# Reaction index: Chemkin #1551; RMG #77810 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1777); - -# Reaction 1550 -chebyshev_reaction('C6H8O(4572) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44400e+01, 1.19700e+00, -3.83100e-01, -9.46800e-02], - [ 1.16900e+01, 5.01000e-01, 1.83700e-01, 7.72800e-04], - [-2.91800e+00, 1.44900e-01, 7.00100e-02, 1.57300e-02], - [-1.07700e+00, -2.03300e-01, -7.67500e-02, -1.96200e-03], - [-4.54500e-01, -4.15500e-02, -2.34300e-02, -6.81900e-03], - [-8.54600e-02, 5.76300e-02, 2.11700e-02, -4.06600e-04]]) -# Reaction index: Chemkin #1552; RMG #77837 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1777); - -# Reaction 1551 -chebyshev_reaction('C6H8O(5069) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.97800e+01, 1.16600e+00, -3.98000e-01, -9.83000e-02], - [ 1.63900e+01, 4.86300e-01, 1.74900e-01, -2.47200e-03], - [-2.48100e+00, 1.57200e-01, 7.44400e-02, 1.57900e-02], - [-9.45600e-01, -2.04000e-01, -7.65600e-02, -1.62300e-03], - [-4.72100e-01, -4.83900e-02, -2.54200e-02, -6.37900e-03], - [-1.24500e-01, 5.85300e-02, 2.12900e-02, -5.42300e-04]]) -# Reaction index: Chemkin #1553; RMG #77864 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1777); - -# Reaction 1552 -chebyshev_reaction('C6H8O(4568) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.94900e+01, 1.16600e+00, -3.97700e-01, -9.82300e-02], - [ 1.60900e+01, 4.86600e-01, 1.75100e-01, -2.40800e-03], - [-2.46900e+00, 1.56900e-01, 7.43400e-02, 1.57800e-02], - [-9.67400e-01, -2.04000e-01, -7.65700e-02, -1.63000e-03], - [-4.77300e-01, -4.82400e-02, -2.53800e-02, -6.38900e-03], - [-1.19200e-01, 5.85100e-02, 2.12800e-02, -5.40000e-04]]) -# Reaction index: Chemkin #1554; RMG #77891 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1777); - -# Reaction 1553 -chebyshev_reaction('C6H8O(3458) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.00700e+01, 1.13400e+00, -4.13000e-01, -1.01700e-01], - [ 2.54900e+01, 4.67400e-01, 1.64600e-01, -5.70000e-03], - [-2.73300e+00, 1.66900e-01, 7.78400e-02, 1.57800e-02], - [-8.12000e-01, -2.03900e-01, -7.60000e-02, -1.23600e-03], - [-2.66400e-01, -5.39800e-02, -2.68300e-02, -5.84500e-03], - [-1.90800e-02, 5.97900e-02, 2.16500e-02, -5.85500e-04]]) -# Reaction index: Chemkin #1555; RMG #77918 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1777); - -# Reaction 1554 -chebyshev_reaction('C6H8O(5080) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.03600e+01, 1.11400e+00, -4.30800e-01, -1.14200e-01], - [ 1.66300e+01, 4.55400e-01, 1.56900e-01, -9.38700e-03], - [-2.55600e+00, 1.29100e-01, 5.69800e-02, 7.99300e-03], - [-9.61700e-01, -2.17700e-01, -8.48500e-02, -5.16000e-03], - [-4.71300e-01, -5.00100e-02, -2.61100e-02, -6.43400e-03], - [-1.32300e-01, 6.22700e-02, 2.35600e-02, 4.37300e-04]]) -# Reaction index: Chemkin #1556; RMG #77945 -# PDep reaction: PDepNetwork #419 -# Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1777); - -# Reaction 1555 -chebyshev_reaction('C6H8O(4569) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.48400e+01, 1.11900e+00, -4.18800e-01, -1.01900e-01], - [ 2.82600e+01, 4.42200e-01, 1.53800e-01, -7.21300e-03], - [-3.49700e+00, 1.35600e-01, 6.15900e-02, 1.09500e-02], - [-1.08900e+00, -2.54000e-01, -1.03300e-01, -1.06100e-02], - [-2.52800e-01, -1.10000e-01, -5.81500e-02, -1.72000e-02], - [ 9.47100e-02, 2.93700e-02, 3.69000e-03, -7.75300e-03]]) -# Reaction index: Chemkin #1557; RMG #77972 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1777); - -# Reaction 1556 -chebyshev_reaction('C6H8O(3457) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.33900e+01, 1.23900e+00, -3.54500e-01, -8.05100e-02], - [ 2.37300e+01, 4.39500e-01, 1.48100e-01, -1.22700e-02], - [-1.94400e+00, 1.52900e-01, 8.28100e-02, 2.58300e-02], - [-5.96300e-01, -6.83400e-02, -1.19800e-02, 1.16700e-02], - [-3.50500e-01, -4.15900e-02, -2.84700e-02, -1.13500e-02], - [-1.92800e-01, -9.85800e-03, -4.58800e-03, -1.21000e-04]]) -# Reaction index: Chemkin #1558; RMG #77999 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1786); - -# Reaction 1557 -chebyshev_reaction('C6H8O(1955) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.72300e+01, 1.13300e+00, 1.41700e-02, -2.60900e-03], - [ 2.26200e+01, 3.03300e-01, -1.15000e-01, 3.16500e-02], - [-3.76900e-01, 2.73300e-01, -1.71000e-02, -4.07500e-02], - [-3.46400e-01, 1.32600e-01, 4.02400e-02, -1.53900e-02], - [-2.29000e-01, 2.54700e-02, 2.38200e-02, 4.42700e-03], - [-1.09400e-01, -1.38300e-02, 4.10500e-04, 5.57000e-03]]) -# Reaction index: Chemkin #1559; RMG #78000 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1777); - -# Reaction 1558 -chebyshev_reaction('C6H8O(1955) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.17600e+01, 1.31900e+00, -6.14600e-02, -1.98100e-02], - [ 2.52800e+01, 4.11900e-01, -4.98400e-02, 2.16300e-02], - [-3.81900e-01, 1.87100e-01, 2.33300e-02, -3.11600e-02], - [-3.26900e-01, 4.06300e-02, 4.19900e-02, -4.17300e-03], - [-2.27500e-01, -1.50600e-02, 1.23100e-02, 1.09300e-02], - [-1.21900e-01, -1.86900e-02, -5.87100e-03, 6.31600e-03]]) -# Reaction index: Chemkin #1560; RMG #78078 -# PDep reaction: PDepNetwork #943 -# Flux pairs: C6H8O(1809), C6H7O(1325); C2H4(103), C2H5(127); - -# Reaction 1559 -chebyshev_reaction('C2H4(103) + C6H8O(1809) (+ M) <=> C2H5(127) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.99100e+01, -4.22700e-01, -2.07500e-01, -5.03900e-02], - [ 2.37700e+01, 3.40300e-01, 1.47600e-01, 1.86900e-02], - [ 9.03900e-03, 8.83500e-02, 5.50300e-02, 2.19800e-02], - [-1.29900e-01, 7.49000e-03, 1.02100e-02, 8.74300e-03], - [-6.87800e-02, -1.14800e-02, -4.50400e-03, 5.34400e-04], - [-1.72800e-02, -9.44600e-03, -5.42000e-03, -1.79200e-03]]) -# Reaction index: Chemkin #1561; RMG #78124 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), C6H8O(7508); - -# Reaction 1560 -chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.57700e+01, 2.22500e+00, -5.86400e-02, -8.07900e-02], - [ 2.43600e+01, 1.69600e+00, -2.77700e-01, -4.50000e-02], - [-2.32800e+00, -5.34100e-01, 3.70300e-01, 1.00400e-01], - [-1.01400e+00, 1.08400e-01, 2.62900e-02, -7.09500e-02], - [-2.99900e-01, -1.05300e-01, -1.04200e-01, 5.16900e-02], - [-1.51100e-01, -6.12500e-02, 5.66100e-02, 1.43500e-03]]) -# Reaction index: Chemkin #1562; RMG #78126 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1325); - -# Reaction 1561 -chebyshev_reaction('C6H8O(1955) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.59100e+01, 9.45000e-01, -3.60100e-01, -4.41100e-02], - [ 2.86500e+01, 7.16900e-01, 1.37400e-01, -4.35600e-02], - [-7.69800e-01, 1.56400e-01, 8.35500e-02, 2.21300e-02], - [-4.64500e-01, -4.52300e-02, 1.47000e-02, 1.30500e-02], - [-2.83200e-01, -2.25700e-02, -8.18400e-03, 3.05800e-03], - [-1.34500e-01, 1.08800e-02, -3.90700e-03, -1.68600e-03]]) -# Reaction index: Chemkin #1563; RMG #78127 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), R1_44(40); C6H8O(1955), C5H5O(1347); - -# Reaction 1562 -chebyshev_reaction('C6H8O(1955) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.22800e+01, 1.51900e+00, -2.44000e-01, -7.07700e-02], - [ 3.03600e+01, 2.11400e-01, 8.87100e-02, 9.24800e-03], - [-2.52300e+00, 2.61500e-01, 1.17300e-01, 2.25100e-02], - [-1.14000e+00, -7.00000e-02, -1.36800e-02, 1.31800e-02], - [-4.15000e-01, -5.24000e-02, -1.89800e-02, -3.87000e-05], - [-1.24700e-01, 1.29600e-02, -1.30600e-03, -5.82100e-03]]) -# Reaction index: Chemkin #1564; RMG #78426 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1955); -# Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1563 -reaction('hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1955)', [5.257006e-03, 4.406, 19.662]) -# Reaction index: Chemkin #1565; RMG #78427 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1777), C6H8O(1955); -# Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1564 -reaction('hydroperoxyl(17) + C6H7O(1777) <=> O2(16) + C6H8O(1955)', [2.288943e+00, 3.622, 19.032]) -# Reaction index: Chemkin #1566; RMG #78607 -# PDep reaction: PDepNetwork #957 -# Flux pairs: C5H5O3(1665), O2(16); C5H5O3(1665), C5H5O(1326); - -# Reaction 1565 -chebyshev_reaction('C5H5O3(1665) (+ M) <=> O2(16) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.77400e+00, 4.94400e-01, -1.70300e-01, 3.20900e-03], - [ 2.64600e+00, 7.07300e-01, -1.00700e-01, -1.10000e-02], - [-1.16100e-01, 2.50300e-01, 5.12300e-03, -3.51400e-02], - [-8.65900e-02, 9.80500e-02, 3.00800e-02, -1.43400e-02], - [-5.99300e-02, 5.08100e-02, 1.87800e-02, -3.25200e-03], - [-3.29000e-02, 1.93000e-02, 1.05800e-02, 7.43400e-06]]) -# Reaction index: Chemkin #1567; RMG #78521 -# PDep reaction: PDepNetwork #957 -# Flux pairs: C5H5O3(1665), C5H5O3(1621); - -# Reaction 1566 -chebyshev_reaction('C5H5O3(1665) (+ M) <=> C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.88200e+00, 2.32800e+00, -1.43200e-01, -5.79800e-03], - [ 1.77500e+00, 6.18700e-01, -8.52500e-02, 7.02100e-03], - [-1.84700e-01, 3.00700e-01, -3.37500e-02, -2.52800e-02], - [-4.19900e-02, 1.56300e-01, 1.64500e-03, -1.65600e-02], - [-6.66800e-02, 7.86600e-02, 1.09800e-02, -7.02300e-03], - [-6.80100e-02, 2.79500e-02, 1.18500e-02, -2.55800e-03]]) -# Reaction index: Chemkin #1568; RMG #78605 -# PDep reaction: PDepNetwork #957 -# Flux pairs: C5H5O3(1665), C5H5O3(1619); - -# Reaction 1567 -chebyshev_reaction('C5H5O3(1665) (+ M) <=> C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42300e+01, 3.96000e+00, -2.77400e-02, -1.52600e-02], - [ 2.36800e+01, -7.30000e-03, -4.92300e-03, -2.59700e-03], - [-1.54900e+00, 3.25600e-03, 2.21900e-03, 1.19600e-03], - [-5.25600e-01, 9.82700e-03, 6.64500e-03, 3.52400e-03], - [-4.13600e-01, 8.93400e-03, 6.03000e-03, 3.18700e-03], - [-2.15900e-01, 2.43300e-03, 1.62700e-03, 8.44100e-04]]) -# Reaction index: Chemkin #1569; RMG #10490 -# PDep reaction: PDepNetwork #95 -# Flux pairs: C5H5O3(1620), C5H5O3(1665); - -# Reaction 1568 -chebyshev_reaction('C5H5O3(1620) (+ M) <=> C5H5O3(1665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.27700e+01, 3.95700e+00, -2.85300e-02, -1.48800e-02], - [ 2.39100e+01, -2.40900e-02, -1.54400e-02, -7.35400e-03], - [-1.46000e+00, 5.53500e-03, 3.80300e-03, 2.07400e-03], - [-3.71100e-01, 1.64700e-02, 1.05300e-02, 4.98100e-03], - [-2.67500e-01, 1.37200e-02, 8.55300e-03, 3.82500e-03], - [-7.77100e-02, 4.88700e-03, 2.89600e-03, 1.14300e-03]]) -# Reaction index: Chemkin #1570; RMG #33330 -# PDep reaction: PDepNetwork #375 -# Flux pairs: C5H5O3(1765), C5H5O3(1665); - -# Reaction 1569 -chebyshev_reaction('C5H5O3(1765) (+ M) <=> C5H5O3(1665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.90500e+01, 3.94500e+00, -3.74000e-02, -2.04000e-02], - [ 2.59400e+01, -1.51000e-02, -1.01300e-02, -5.28600e-03], - [-1.46600e+00, 7.66800e-03, 5.18100e-03, 2.74400e-03], - [-5.29900e-01, 1.66900e-02, 1.11700e-02, 5.81500e-03], - [-4.20900e-01, 1.34000e-02, 8.95200e-03, 4.63400e-03], - [-1.88600e-01, 3.04900e-03, 2.01000e-03, 1.01300e-03]]) -# Reaction index: Chemkin #1571; RMG #48489 -# PDep reaction: PDepNetwork #58 -# Flux pairs: C5H5O(1326), C5H5O3(1665); hydroperoxyl(17), H_rad(19); - -# Reaction 1570 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.64300e+00, -4.99200e-03, -3.45400e-03, -1.91900e-03], - [ 1.50900e+01, 6.99900e-04, 4.83500e-04, 2.67900e-04], - [ 8.86000e-02, 3.74800e-03, 2.58100e-03, 1.42000e-03], - [ 9.63000e-02, -9.39700e-04, -6.42100e-04, -3.48400e-04], - [-3.87500e-04, -1.29500e-03, -8.86900e-04, -4.82700e-04], - [-1.84100e-02, -5.66000e-05, -4.69000e-05, -3.38900e-05]]) -# Reaction index: Chemkin #1572; RMG #38285 -# PDep reaction: PDepNetwork #279 -# Flux pairs: C7H8O(1423), CO(108); C7H8O(1423), C6H8(6849); - -# Reaction 1571 -chebyshev_reaction('C7H8O(1423) (+ M) <=> CO(108) + C6H8(6849) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.05600e+01, 1.85800e-01, -2.29300e-01, -3.67600e-02], - [ 1.91900e+01, 5.65600e-01, -5.70500e-02, 1.78700e-02], - [-3.50400e-01, 1.89300e-01, -3.16800e-02, -2.27600e-02], - [-2.28100e-01, 1.04100e-01, 1.09600e-02, -8.99900e-03], - [-1.34300e-01, 6.81700e-02, 9.81300e-03, 6.11700e-04], - [-7.92400e-02, 3.57700e-02, 3.57300e-03, 5.84400e-04]]) -# Reaction index: Chemkin #1573; RMG #55003 -# PDep reaction: PDepNetwork #468 -# Flux pairs: C7H8O(4796), CO(108); C7H8O(4796), C6H8(6849); - -# Reaction 1572 -chebyshev_reaction('C7H8O(4796) (+ M) <=> CO(108) + C6H8(6849) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.25900e+01, -4.52200e-01, -7.09300e-02, -1.80700e-02], - [ 2.10500e+01, 9.07600e-01, -2.35800e-01, 3.90600e-02], - [ 7.98900e-02, 5.31000e-01, -1.68600e-02, -5.94500e-02], - [-1.84500e-01, 1.91600e-01, 7.47100e-02, -7.57700e-03], - [-1.64100e-01, 5.80200e-04, 3.81200e-02, 1.44700e-02], - [-1.06900e-01, -4.36700e-02, -6.03500e-03, 6.50800e-03]]) -# Reaction index: Chemkin #1574; RMG #78709 -# PDep reaction: PDepNetwork #958 -# Flux pairs: C6H8(6849), cC6H8-13(1049); - -# Reaction 1573 -chebyshev_reaction('C6H8(6849) (+ M) <=> cC6H8-13(1049) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.34700e+00, 1.67400e+00, -2.58800e-01, -5.30400e-02], - [-6.88400e-01, 4.46000e-01, 2.86700e-02, 2.15900e-02], - [-4.07500e-01, 2.29100e-01, -1.29900e-02, 1.57100e-02], - [-2.41100e-01, 1.28900e-01, -1.02500e-02, 2.74400e-03], - [-1.15900e-01, 5.73000e-02, -4.67500e-03, -3.61200e-03], - [-3.85800e-02, 1.70800e-02, -1.50600e-03, -5.41900e-03]]) -# Reaction index: Chemkin #1575; RMG #48400 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(8620); C5H5O(1326), C6H8O(8620); - -# Reaction 1574 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(8620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.44700e+00, 2.10900e-01, -2.10500e-01, -2.90300e-02], - [ 9.31000e-01, 5.35300e-01, -8.49200e-02, 6.24900e-03], - [-1.33800e-01, 1.90600e-01, -3.81000e-02, -1.64300e-02], - [-3.36700e-01, 7.20800e-02, 2.64000e-03, -1.75700e-03], - [-1.66500e-01, 2.69800e-02, 6.75000e-03, 4.21700e-03], - [-3.38600e-02, 6.33500e-03, 5.13600e-03, 1.34500e-03]]) -# Reaction index: Chemkin #1576; RMG #80370 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(1809); - -# Reaction 1575 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.96100e+00, 1.82700e+00, -2.08100e-01, -5.53400e-02], - [ 3.71300e-01, 4.62200e-01, 3.69600e-02, 2.51200e-02], - [-4.20800e-01, 1.70000e-01, -4.50800e-02, 9.55700e-03], - [-2.41800e-01, 1.21900e-01, -2.02300e-02, -9.30800e-04], - [-1.04100e-01, 7.60100e-02, 3.10300e-03, 6.55200e-05], - [-2.81300e-02, 3.08500e-02, 6.53400e-03, 5.67300e-04]]) -# Reaction index: Chemkin #1577; RMG #77812 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(8620); - -# Reaction 1576 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(8620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.09900e+01, 3.01700e+00, -4.63800e-01, -1.09900e-01], - [ 1.02900e+01, 4.05600e-01, 1.35500e-01, -1.10000e-02], - [-3.15800e+00, 2.09300e-01, 9.43100e-02, 1.75500e-02], - [-9.26000e-01, -2.01500e-01, -7.37400e-02, -6.72300e-04], - [-3.41900e-01, -7.13900e-02, -3.03100e-02, -3.81900e-03], - [-7.33900e-02, 7.12800e-02, 2.62200e-02, -1.35100e-04]]) -# Reaction index: Chemkin #1578; RMG #80374 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(5069); - -# Reaction 1577 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(5069) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.62100e+01, 2.97000e+00, -4.83700e-01, -1.12700e-01], - [ 1.46900e+01, 3.60000e-01, 1.15700e-01, -1.35900e-02], - [-2.69200e+00, 2.09200e-01, 9.44300e-02, 1.79200e-02], - [-8.11100e-01, -1.96200e-01, -7.06800e-02, 7.48000e-05], - [-3.80800e-01, -6.94900e-02, -2.80700e-02, -2.74800e-03], - [-1.26600e-01, 7.67600e-02, 2.89000e-02, 4.15700e-04]]) -# Reaction index: Chemkin #1579; RMG #77866 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(8620); - -# Reaction 1578 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(8620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.59500e+01, 2.97100e+00, -4.83200e-01, -1.12600e-01], - [ 1.47800e+01, 3.61000e-01, 1.16200e-01, -1.35400e-02], - [-2.68800e+00, 2.09200e-01, 9.44300e-02, 1.79100e-02], - [-8.32400e-01, -1.96300e-01, -7.07500e-02, 5.59900e-05], - [-3.86200e-01, -6.95400e-02, -2.81300e-02, -2.77500e-03], - [-1.22200e-01, 7.66400e-02, 2.88400e-02, 4.00300e-04]]) -# Reaction index: Chemkin #1580; RMG #80375 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(3458); - -# Reaction 1579 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47200e+01, 2.92200e+00, -5.04300e-01, -1.15400e-01], - [ 1.42300e+01, 3.07800e-01, 9.36800e-02, -1.61400e-02], - [-2.89400e+00, 2.04700e-01, 9.31600e-02, 1.84300e-02], - [-6.67600e-01, -1.90800e-01, -6.71400e-02, 1.20600e-03], - [-1.92800e-01, -6.63100e-02, -2.48500e-02, -1.22800e-03], - [-3.72800e-02, 8.20000e-02, 3.19000e-02, 1.33600e-03]]) -# Reaction index: Chemkin #1581; RMG #80376 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(5080); - -# Reaction 1580 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54400e+01, 2.90500e+00, -5.23800e-01, -1.30600e-01], - [ 1.47700e+01, 3.06600e-01, 8.69900e-02, -2.29300e-02], - [-2.79900e+00, 1.68500e-01, 7.13600e-02, 9.23300e-03], - [-8.15800e-01, -2.13900e-01, -8.06200e-02, -3.64000e-03], - [-3.67100e-01, -6.92200e-02, -2.76500e-02, -2.45100e-03], - [-1.28900e-01, 8.47100e-02, 3.33500e-02, 1.93200e-03]]) -# Reaction index: Chemkin #1582; RMG #80377 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(4569); - -# Reaction 1581 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.28600e+01, 2.87200e+00, -5.16900e-01, -1.12000e-01], - [ 1.28300e+01, 2.12800e-01, 6.58500e-02, -1.26100e-02], - [-3.73200e+00, 1.13300e-01, 5.86800e-02, 1.54800e-02], - [-9.08800e-01, -2.76500e-01, -1.07700e-01, -8.68500e-03], - [-1.18300e-01, -1.34100e-01, -6.34000e-02, -1.52100e-02], - [ 1.00900e-01, 5.66900e-02, 1.30300e-02, -8.49100e-03]]) -# Reaction index: Chemkin #1583; RMG #80371 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(3457); - -# Reaction 1582 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.24100e+01, 3.19600e+00, -3.71900e-01, -8.24200e-02], - [ 1.48400e+01, 4.05300e-01, 1.34800e-01, -1.15000e-02], - [-2.93200e+00, 1.16500e-01, 7.66500e-02, 3.45100e-02], - [-7.40600e-01, -7.67300e-02, -1.25600e-02, 1.35100e-02], - [-2.46000e-01, -1.72600e-02, -2.13600e-02, -1.39900e-02], - [-1.06100e-01, 2.35200e-02, 9.85000e-03, 1.76400e-03]]) -# Reaction index: Chemkin #1584; RMG #80102 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(1955); - -# Reaction 1583 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.96300e+00, 3.25900e+00, -1.49800e-02, -8.59800e-02], - [ 2.37200e-01, -1.28700e-01, 1.56600e-01, 5.93900e-02], - [-3.15000e-01, 3.05800e-02, -6.88300e-02, 4.64900e-02], - [-2.81600e-01, 1.48900e-01, -5.61200e-02, 4.87000e-03], - [-1.82400e-01, 1.02000e-01, -5.87700e-03, -8.54300e-03], - [-6.34600e-02, 2.68900e-02, 1.08900e-02, -4.62100e-03]]) -# Reaction index: Chemkin #1585; RMG #80113 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(5930); - -# Reaction 1584 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.07100e+00, 1.46000e+00, 2.62600e-02, -5.52500e-02], - [ 2.94100e+00, 2.26300e-01, -5.18800e-02, 8.70800e-02], - [-1.48100e-01, 2.73700e-01, -1.04800e-01, -1.31400e-02], - [-2.18800e-01, 1.38400e-01, 1.43300e-02, -3.51100e-02], - [-9.75000e-02, 2.79500e-02, 3.32500e-02, -2.00800e-03], - [-4.47500e-02, -1.38200e-03, 2.31600e-03, 8.85400e-03]]) -# Reaction index: Chemkin #1586; RMG #48359 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(6376); C5H5O(1326), C6H8O(6376); - -# Reaction 1585 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(6376) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.07100e+01, 2.49900e-01, -2.19800e-01, -3.11100e-02], - [ 2.73500e-01, 5.88000e-01, -8.99600e-02, 2.43900e-03], - [-2.64400e-01, 2.04800e-01, -3.25400e-02, -1.68700e-02], - [-2.75300e-01, 6.38100e-02, 8.57700e-03, -5.48000e-04], - [-1.45400e-01, 1.34800e-02, 1.05200e-02, 4.69500e-03], - [-5.51300e-02, -3.17900e-03, 7.04600e-03, 1.24200e-03]]) -# Reaction index: Chemkin #1587; RMG #80774 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(1809); - -# Reaction 1586 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.58400e+00, 1.94400e+00, -2.04800e-01, -5.00300e-02], - [-6.28800e-01, 5.72700e-01, 1.02800e-02, 2.92800e-02], - [-3.99900e-01, 2.11700e-01, -6.29000e-02, 3.31300e-03], - [-2.12300e-01, 1.27600e-01, -1.51700e-02, -5.71100e-03], - [-1.02000e-01, 6.20300e-02, 1.36200e-02, -6.43000e-04], - [-5.17000e-02, 1.73500e-02, 1.17700e-02, 1.53300e-03]]) -# Reaction index: Chemkin #1588; RMG #77815 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(6376); - -# Reaction 1587 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(6376) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.27000e+00, 3.04100e+00, -4.53100e-01, -1.08100e-01], - [ 9.33900e+00, 4.28500e-01, 1.45700e-01, -9.33100e-03], - [-3.38700e+00, 2.08200e-01, 9.39700e-02, 1.74700e-02], - [-9.01400e-01, -2.04000e-01, -7.51600e-02, -9.95200e-04], - [-3.26900e-01, -7.15600e-02, -3.10600e-02, -4.30100e-03], - [-8.54800e-02, 6.86600e-02, 2.50200e-02, -3.27700e-04]]) -# Reaction index: Chemkin #1589; RMG #80778 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(5069); - -# Reaction 1588 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(5069) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34900e+01, 2.99700e+00, -4.72100e-01, -1.11000e-01], - [ 1.22600e+01, 3.87500e-01, 1.27600e-01, -1.20400e-02], - [-2.93000e+00, 2.10300e-01, 9.47700e-02, 1.77400e-02], - [-7.88800e-01, -1.99200e-01, -7.24900e-02, -3.99500e-04], - [-3.70500e-01, -7.09800e-02, -2.95700e-02, -3.41700e-03], - [-1.42200e-01, 7.35500e-02, 2.72800e-02, 5.38200e-05]]) -# Reaction index: Chemkin #1590; RMG #80776 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(4568); - -# Reaction 1589 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(4568) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.35300e+01, 2.99800e+00, -4.71700e-01, -1.11000e-01], - [ 1.23500e+01, 3.88500e-01, 1.28000e-01, -1.19900e-02], - [-2.92600e+00, 2.10300e-01, 9.47600e-02, 1.77300e-02], - [-8.10200e-01, -1.99400e-01, -7.25600e-02, -4.13900e-04], - [-3.76000e-01, -7.10100e-02, -2.96100e-02, -3.43800e-03], - [-1.37900e-01, 7.34300e-02, 2.72300e-02, 4.30000e-05]]) -# Reaction index: Chemkin #1591; RMG #80779 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(3458); - -# Reaction 1590 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.20200e+01, 2.95100e+00, -4.92100e-01, -1.13800e-01], - [ 1.17800e+01, 3.39200e-01, 1.06900e-01, -1.46300e-02], - [-3.13800e+00, 2.07800e-01, 9.40700e-02, 1.81200e-02], - [-6.42600e-01, -1.93900e-01, -6.92400e-02, 4.91400e-04], - [-1.77700e-01, -6.82000e-02, -2.68200e-02, -2.18400e-03], - [-4.98200e-02, 7.90400e-02, 3.01300e-02, 7.46200e-04]]) -# Reaction index: Chemkin #1592; RMG #80780 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(5080); - -# Reaction 1591 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.27200e+01, 2.93400e+00, -5.11100e-01, -1.28700e-01], - [ 1.23300e+01, 3.37900e-01, 1.00700e-01, -2.09200e-02], - [-3.03900e+00, 1.71800e-01, 7.26600e-02, 9.22400e-03], - [-7.93800e-01, -2.16300e-01, -8.22300e-02, -4.12300e-03], - [-3.56800e-01, -7.11100e-02, -2.94100e-02, -3.23300e-03], - [-1.44500e-01, 8.07700e-02, 3.13200e-02, 1.43600e-03]]) -# Reaction index: Chemkin #1593; RMG #80781 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(4569); - -# Reaction 1592 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.01600e+01, 2.90800e+00, -5.03600e-01, -1.11400e-01], - [ 1.03800e+01, 2.57300e-01, 8.17000e-02, -1.25100e-02], - [-3.98200e+00, 1.26300e-01, 6.23300e-02, 1.47900e-02], - [-8.94100e-01, -2.75400e-01, -1.07900e-01, -8.86500e-03], - [-1.12700e-01, -1.36900e-01, -6.47300e-02, -1.51300e-02], - [ 8.49500e-02, 5.06700e-02, 1.08800e-02, -8.26200e-03]]) -# Reaction index: Chemkin #1594; RMG #80775 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(3457); - -# Reaction 1593 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.72700e+00, 3.21200e+00, -3.64700e-01, -8.10600e-02], - [ 1.23700e+01, 4.25800e-01, 1.44200e-01, -9.75000e-03], - [-3.14900e+00, 1.24100e-01, 7.94200e-02, 3.44400e-02], - [-6.88800e-01, -7.60600e-02, -1.27700e-02, 1.31700e-02], - [-2.24400e-01, -1.76100e-02, -2.16800e-02, -1.41100e-02], - [-1.25200e-01, 2.24000e-02, 9.24000e-03, 1.58600e-03]]) -# Reaction index: Chemkin #1595; RMG #80106 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(1955); - -# Reaction 1594 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.52800e+00, 3.29100e+00, 1.92000e-03, -7.54700e-02], - [-7.31600e-01, -5.84100e-02, 1.14500e-01, 7.72300e-02], - [-2.50900e-01, 1.13700e-01, -1.09300e-01, 3.54500e-02], - [-2.41000e-01, 1.80800e-01, -5.06700e-02, -1.37000e-02], - [-1.77700e-01, 8.74500e-02, 1.28900e-02, -1.44400e-02], - [-8.30800e-02, 7.41000e-03, 1.80200e-02, -1.12700e-03]]) -# Reaction index: Chemkin #1596; RMG #79158 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(5930); - -# Reaction 1595 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.97300e+00, 1.19500e+00, -5.02700e-01, -9.51900e-02], - [ 9.67900e+00, 6.49900e-01, 7.55800e-02, 2.83400e-03], - [-3.36000e+00, 2.90900e-01, 7.17500e-02, 1.48400e-02], - [-8.89800e-01, -2.15100e-01, -6.51200e-02, -7.49400e-03], - [-3.03500e-01, -1.03900e-01, -2.04100e-02, -5.78200e-03], - [-7.29000e-02, 6.05600e-02, 2.05600e-02, 3.58900e-03]]) -# Reaction index: Chemkin #1597; RMG #79225 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(1955); - -# Reaction 1596 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.55000e+00, 1.31600e+00, 3.80300e-02, -6.98400e-02], - [ 1.08900e+01, 5.50800e-03, 3.52000e-02, 9.35200e-02], - [-1.10700e-01, 1.76200e-01, -1.17600e-01, 1.55600e-02], - [-2.06900e-01, 1.74800e-01, -2.72400e-02, -2.36600e-02], - [-1.63300e-01, 6.71200e-02, 2.25700e-02, -1.14900e-02], - [-7.74100e-02, 2.64200e-03, 1.44200e-02, 2.87300e-03]]) -# Reaction index: Chemkin #1598; RMG #79935 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(5930); - -# Reaction 1597 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.75800e+01, 1.19500e+00, -4.54000e-01, -7.90500e-02], - [ 2.19600e+01, 4.55700e-01, 3.16700e-02, -1.17000e-02], - [-2.65100e+00, 2.51900e-01, 6.44800e-02, 3.05200e-02], - [-7.05900e-01, 1.47000e-02, 3.82800e-03, 1.09900e-02], - [-2.94400e-01, -2.69800e-02, -2.36500e-02, -1.44000e-02], - [-1.47000e-01, -1.42400e-02, -3.31700e-03, 4.08700e-04]]) -# Reaction index: Chemkin #1599; RMG #79667 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(5930); - -# Reaction 1598 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.39300e+01, 1.12200e+00, -5.12500e-01, -9.76500e-02], - [ 1.41900e+01, 5.62000e-01, 7.17000e-02, 1.15100e-03], - [-2.87900e+00, 2.70900e-01, 7.79400e-02, 1.60900e-02], - [-7.92600e-01, -2.09300e-01, -6.39600e-02, -6.55400e-03], - [-3.50000e-01, -9.24000e-02, -2.20200e-02, -5.47500e-03], - [-1.23900e-01, 7.26100e-02, 2.18300e-02, 3.03100e-03]]) -# Reaction index: Chemkin #1600; RMG #79600 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(5930); - -# Reaction 1599 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.42200e+01, 1.12100e+00, -5.12700e-01, -9.77100e-02], - [ 1.45000e+01, 5.60100e-01, 7.15900e-02, 1.10900e-03], - [-2.89000e+00, 2.70500e-01, 7.80800e-02, 1.61200e-02], - [-7.71100e-01, -2.09100e-01, -6.39300e-02, -6.53200e-03], - [-3.45300e-01, -9.21600e-02, -2.20400e-02, -5.46300e-03], - [-1.29600e-01, 7.28600e-02, 2.18700e-02, 3.02300e-03]]) -# Reaction index: Chemkin #1601; RMG #79231 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(3458); - -# Reaction 1600 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.53500e+01, 1.04000e+00, -5.22300e-01, -1.00400e-01], - [ 2.16300e+01, 4.56600e-01, 6.71100e-02, -1.01100e-03], - [-2.95500e+00, 2.42500e-01, 8.35400e-02, 1.74500e-02], - [-5.97600e-01, -2.04100e-01, -6.20600e-02, -5.09900e-03], - [-1.58600e-01, -8.10800e-02, -2.16400e-02, -4.68700e-03], - [-4.09200e-02, 8.14500e-02, 2.52500e-02, 2.76800e-03]]) -# Reaction index: Chemkin #1602; RMG #79801 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(5930); - -# Reaction 1601 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47800e+01, 1.05300e+00, -5.50100e-01, -1.14900e-01], - [ 1.47500e+01, 5.03100e-01, 4.73200e-02, -7.13200e-03], - [-2.95400e+00, 2.27200e-01, 5.74700e-02, 7.99300e-03], - [-7.84600e-01, -2.28100e-01, -7.31600e-02, -1.01300e-02], - [-3.45700e-01, -9.25600e-02, -2.19000e-02, -5.34700e-03], - [-1.38700e-01, 8.00600e-02, 2.58000e-02, 4.28600e-03]]) -# Reaction index: Chemkin #1603; RMG #79233 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(4569); - -# Reaction 1602 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.34800e+01, 9.93600e-01, -5.30400e-01, -9.88500e-02], - [ 2.02400e+01, 3.65600e-01, 4.93300e-02, -3.34400e-04], - [-3.78900e+00, 1.47300e-01, 6.01000e-02, 1.31400e-02], - [-8.40800e-01, -3.02600e-01, -9.30800e-02, -1.47300e-02], - [-8.73500e-02, -1.65100e-01, -5.45000e-02, -1.70600e-02], - [ 9.74100e-02, 4.51900e-02, 7.21000e-03, -5.17500e-03]]) -# Reaction index: Chemkin #1604; RMG #79234 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(7508); - -# Reaction 1603 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.74700e+01, 1.49100e+00, -3.77400e-01, -5.73000e-02], - [ 2.30500e+01, 8.09500e-01, 1.03800e-01, 1.62800e-02], - [-2.82300e+00, 2.92100e-01, 3.65200e-02, 2.95400e-02], - [-8.33000e-01, -4.25600e-02, -3.25800e-02, 1.65000e-03], - [-3.45500e-01, -2.10500e-02, -1.94100e-02, -1.95000e-02], - [-1.30500e-01, 1.06100e-02, 8.67700e-03, 5.31900e-04]]) -# Reaction index: Chemkin #1605; RMG #80379 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(5930); - -# Reaction 1604 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.46600e+00, 1.41700e+00, 3.50400e-02, -5.65000e-02], - [ 4.53500e+00, 1.27000e-01, -2.85500e-02, 8.56400e-02], - [-4.00700e-02, 2.57300e-01, -1.10800e-01, 8.25500e-04], - [-2.84100e-01, 1.57100e-01, -2.46300e-03, -3.48000e-02], - [-1.18900e-01, 3.94600e-02, 3.39300e-02, -7.46000e-03], - [-1.51100e-02, -4.06000e-03, 9.37300e-03, 7.42800e-03]]) -# Reaction index: Chemkin #1606; RMG #79236 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1786); - -# Reaction 1605 -chebyshev_reaction('C6H8O(5930) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.94300e+01, -2.04100e-01, -1.02500e-01, -1.13000e-03], - [ 2.13500e+01, 3.66100e-01, -5.63000e-02, -7.58200e-04], - [-1.93400e-01, 2.08600e-01, -1.20900e-02, -1.30200e-02], - [-2.25300e-01, 1.03900e-01, 4.18400e-03, 2.32300e-03], - [-1.62400e-01, 4.05800e-02, -2.34700e-03, 1.87000e-03], - [-9.43700e-02, 1.10200e-02, -5.75400e-03, -1.76900e-03]]) -# Reaction index: Chemkin #1607; RMG #79237 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1777); - -# Reaction 1606 -chebyshev_reaction('C6H8O(5930) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.35600e+01, 1.28100e-02, -1.21600e-01, -1.96500e-02], - [ 2.38700e+01, 3.92500e-01, -5.13800e-02, 1.77500e-02], - [-3.21300e-01, 2.17900e-01, -3.78700e-02, -4.72300e-03], - [-2.84900e-01, 1.00400e-01, -8.93000e-03, -3.80100e-03], - [-1.90000e-01, 2.77300e-02, 9.03000e-04, -1.87600e-03], - [-1.05200e-01, -1.63300e-03, 1.28700e-03, -1.63300e-05]]) -# Reaction index: Chemkin #1608; RMG #79239 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1325); - -# Reaction 1607 -chebyshev_reaction('C6H8O(5930) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.72300e+01, -5.33800e-01, -3.53400e-01, -3.92600e-02], - [ 2.67900e+01, 8.62300e-01, 9.97400e-02, -4.77100e-03], - [-7.61800e-01, 1.58300e-01, 3.38400e-03, 3.01500e-02], - [-4.50600e-01, 1.54500e-02, -1.91200e-02, -2.10500e-03], - [-2.21400e-01, 1.27600e-04, -5.80000e-03, -9.08700e-03], - [-8.86100e-02, 9.46000e-03, 4.01700e-03, -2.23300e-03]]) -# Reaction index: Chemkin #1609; RMG #79240 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), R1_44(40); C6H8O(5930), C5H5O(1347); - -# Reaction 1608 -chebyshev_reaction('C6H8O(5930) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.31400e+01, -2.21900e-02, -2.86800e-01, -4.88800e-02], - [ 2.81100e+01, 7.53800e-01, -3.18100e-02, 2.65100e-02], - [-2.65500e+00, 3.95500e-01, 3.11000e-02, 1.01200e-02], - [-1.09000e+00, -6.83900e-02, -1.92700e-02, -1.06800e-02], - [-3.52400e-01, -7.47700e-02, 8.81700e-03, -8.25700e-03], - [-7.10000e-02, -9.83100e-03, 1.02400e-02, 2.27900e-03]]) -# Reaction index: Chemkin #1610; RMG #80108 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(8620); - -# Reaction 1609 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(8620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.67400e+00, 3.56600e+00, 5.58600e-02, -2.46400e-02], - [ 8.81500e-01, -2.36700e-01, -2.03200e-02, 2.56600e-02], - [ 1.68600e-01, 2.99000e-01, -9.88600e-02, 3.39400e-02], - [-3.26600e-01, 1.95100e-01, -1.82500e-02, -2.47400e-02], - [-1.59400e-01, 1.02200e-02, 3.27400e-02, -2.21500e-02], - [-5.48800e-05, -1.68000e-02, 1.72000e-02, 6.69900e-03]]) -# Reaction index: Chemkin #1611; RMG #50597 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(8883); C5H5O(1326), C6H8O(8883); - -# Reaction 1610 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.02300e+00, 2.01700e-01, -2.08200e-01, -2.86200e-02], - [ 1.01200e+00, 5.22900e-01, -8.33800e-02, 7.06400e-03], - [ 2.85200e-02, 1.87000e-01, -3.91300e-02, -1.63000e-02], - [-3.06700e-01, 7.36500e-02, 1.37200e-03, -2.00100e-03], - [-2.04100e-01, 2.98800e-02, 5.87900e-03, 4.12400e-03], - [-6.86300e-02, 8.54100e-03, 4.61300e-03, 1.39200e-03]]) -# Reaction index: Chemkin #1612; RMG #81276 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(1809); - -# Reaction 1611 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.60500e+00, 1.79200e+00, -2.11600e-01, -5.68600e-02], - [ 7.99600e-01, 4.38200e-01, 4.46800e-02, 2.30400e-02], - [-3.81900e-01, 1.60000e-01, -3.78800e-02, 1.11700e-02], - [-2.18300e-01, 1.20600e-01, -1.88300e-02, 4.28600e-04], - [-1.29800e-01, 7.83100e-02, 1.01900e-03, 4.21800e-04], - [-5.93600e-02, 3.33700e-02, 4.43200e-03, 4.34700e-04]]) -# Reaction index: Chemkin #1613; RMG #78870 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(8883); - -# Reaction 1612 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.15200e+01, 3.01100e+00, -4.66300e-01, -1.10200e-01], - [ 1.04400e+01, 4.00200e-01, 1.33100e-01, -1.13400e-02], - [-2.97100e+00, 2.09500e-01, 9.43800e-02, 1.75800e-02], - [-8.87200e-01, -2.00900e-01, -7.34000e-02, -5.93400e-04], - [-3.78400e-01, -7.12600e-02, -3.00900e-02, -3.70200e-03], - [-1.10500e-01, 7.19300e-02, 2.65200e-02, -8.23700e-05]]) -# Reaction index: Chemkin #1614; RMG #78899 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(8883); - -# Reaction 1613 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.67700e+01, 2.96400e+00, -4.86300e-01, -1.13000e-01], - [ 1.52500e+01, 3.53500e-01, 1.13000e-01, -1.39200e-02], - [-2.51100e+00, 2.08900e-01, 9.43500e-02, 1.79800e-02], - [-7.72900e-01, -1.95500e-01, -7.02400e-02, 1.96000e-04], - [-4.19200e-01, -6.91100e-02, -2.77000e-02, -2.58000e-03], - [-1.65800e-01, 7.74900e-02, 2.92900e-02, 5.12600e-04]]) -# Reaction index: Chemkin #1615; RMG #78928 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(8883); - -# Reaction 1614 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.64800e+01, 2.96500e+00, -4.85900e-01, -1.13000e-01], - [ 1.49400e+01, 3.54600e-01, 1.13400e-01, -1.38700e-02], - [-2.50000e+00, 2.08900e-01, 9.43500e-02, 1.79700e-02], - [-7.94300e-01, -1.95600e-01, -7.03100e-02, 1.76000e-04], - [-4.23800e-01, -6.91700e-02, -2.77600e-02, -2.60800e-03], - [-1.60100e-01, 7.73700e-02, 2.92200e-02, 4.96100e-04]]) -# Reaction index: Chemkin #1616; RMG #81281 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(3458); - -# Reaction 1615 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(3458) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.57400e+01, 2.91500e+00, -5.07100e-01, -1.15800e-01], - [ 1.51500e+01, 3.00600e-01, 9.06900e-02, -1.64600e-02], - [-2.76900e+00, 2.04000e-01, 9.29600e-02, 1.85200e-02], - [-6.43100e-01, -1.90200e-01, -6.66400e-02, 1.38600e-03], - [-2.31800e-01, -6.59300e-02, -2.44000e-02, -9.92100e-04], - [-7.54800e-02, 8.25900e-02, 3.22900e-02, 1.48400e-03]]) -# Reaction index: Chemkin #1617; RMG #81282 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(5080); - -# Reaction 1616 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(5080) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.64600e+01, 2.89800e+00, -5.26700e-01, -1.31000e-01], - [ 1.56800e+01, 2.99400e-01, 8.38500e-02, -2.33600e-02], - [-2.67500e+00, 1.67700e-01, 7.10600e-02, 9.25100e-03], - [-7.90600e-01, -2.13300e-01, -8.02200e-02, -3.51400e-03], - [-4.05000e-01, -6.87500e-02, -2.72000e-02, -2.25300e-03], - [-1.66400e-01, 8.56100e-02, 3.38400e-02, 2.06300e-03]]) -# Reaction index: Chemkin #1618; RMG #81283 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(4569); - -# Reaction 1617 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.38800e+01, 2.86400e+00, -5.20000e-01, -1.12100e-01], - [ 1.37500e+01, 2.02400e-01, 6.22300e-02, -1.25800e-02], - [-3.60500e+00, 1.10300e-01, 5.78600e-02, 1.56600e-02], - [-8.81900e-01, -2.76600e-01, -1.07600e-01, -8.64600e-03], - [-1.55100e-01, -1.33300e-01, -6.30200e-02, -1.52400e-02], - [ 6.34400e-02, 5.81700e-02, 1.35700e-02, -8.54600e-03]]) -# Reaction index: Chemkin #1619; RMG #81277 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(3457); - -# Reaction 1618 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(3457) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34300e+01, 3.19200e+00, -3.73500e-01, -8.27100e-02], - [ 1.57600e+01, 4.00600e-01, 1.32700e-01, -1.18700e-02], - [-2.81200e+00, 1.14600e-01, 7.60100e-02, 3.45400e-02], - [-7.21800e-01, -7.69900e-02, -1.25400e-02, 1.35900e-02], - [-2.86000e-01, -1.72600e-02, -2.13200e-02, -1.39700e-02], - [-1.42700e-01, 2.37400e-02, 9.97500e-03, 1.80300e-03]]) -# Reaction index: Chemkin #1620; RMG #81275 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(1955); - -# Reaction 1619 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.63200e+00, 3.25400e+00, -2.54400e-02, -8.89200e-02], - [ 6.53400e-01, -1.39100e-01, 1.68300e-01, 5.16100e-02], - [-2.88200e-01, 6.23100e-03, -5.41700e-02, 4.86800e-02], - [-2.63300e-01, 1.34900e-01, -5.27200e-02, 1.06800e-02], - [-2.08700e-01, 1.02200e-01, -9.81800e-03, -5.43200e-03], - [-9.43200e-02, 3.23800e-02, 7.25900e-03, -4.96200e-03]]) -# Reaction index: Chemkin #1621; RMG #81285 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(5930); - -# Reaction 1620 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(5930) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.73800e+00, 1.40900e+00, 3.74000e-02, -5.67800e-02], - [ 5.22300e+00, 1.01300e-01, -2.26700e-02, 8.44100e-02], - [ 4.97100e-02, 2.52300e-01, -1.11300e-01, 4.66900e-03], - [-2.66900e-01, 1.62100e-01, -7.26400e-03, -3.40400e-02], - [-1.58900e-01, 4.33200e-02, 3.31500e-02, -8.80200e-03], - [-4.96800e-02, -4.13600e-03, 1.10300e-02, 6.87600e-03]]) -# Reaction index: Chemkin #1622; RMG #80100 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(8883); - -# Reaction 1621 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.16400e+00, 3.68200e+00, 4.46200e-02, -8.90800e-03], - [ 1.13100e+00, -3.88500e-01, 2.73100e-02, 4.19400e-03], - [ 2.64600e-01, 3.08700e-02, -6.39000e-02, 2.35700e-02], - [-1.28400e-01, 2.33600e-01, -6.49500e-02, 8.44200e-03], - [-1.81600e-01, 1.57900e-01, -2.45600e-03, -1.37000e-02], - [-7.50200e-02, 9.95400e-03, 3.29000e-02, -1.20400e-02]]) -# Reaction index: Chemkin #1623; RMG #80110 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(8883); - -# Reaction 1622 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.67000e+00, 3.59900e+00, 5.31800e-02, -1.88000e-02], - [ 5.07100e-01, -2.95600e-01, -7.84800e-03, 1.70400e-02], - [ 3.86900e-01, 2.64500e-01, -9.96000e-02, 3.41800e-02], - [-2.68600e-01, 2.33700e-01, -2.82900e-02, -1.61200e-02], - [-2.21300e-01, 2.08400e-02, 3.39700e-02, -2.47400e-02], - [-4.16400e-02, -3.01700e-02, 1.87100e-02, 3.06500e-03]]) -# Reaction index: Chemkin #1624; RMG #80378 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(7508); - -# Reaction 1623 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.68100e+01, 3.30300e+00, -3.21900e-01, -7.15300e-02], - [ 1.57000e+01, 5.18200e-01, 1.90500e-01, 2.02000e-03], - [-2.73200e+00, 1.33700e-01, 8.13900e-02, 3.25800e-02], - [-8.75800e-01, -9.56000e-02, -2.34200e-02, 1.05200e-02], - [-3.55300e-01, -2.54800e-02, -2.51400e-02, -1.43300e-02], - [-1.14500e-01, 1.63700e-02, 6.02100e-03, 5.14600e-04]]) -# Reaction index: Chemkin #1625; RMG #80380 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1786); - -# Reaction 1624 -chebyshev_reaction('C6H8O(8620) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.36500e+00, 1.67200e+00, -7.13100e-02, -2.38500e-03], - [ 1.36300e+01, 1.63500e-01, -6.74200e-03, -3.83700e-03], - [-2.18300e-01, 7.66500e-02, 2.13400e-02, -1.49100e-02], - [-2.83900e-01, 3.11500e-02, 2.39100e-02, 4.19600e-03], - [-1.49500e-01, 6.44400e-03, 6.96900e-03, 5.49400e-03], - [-5.05100e-02, -2.19800e-03, -2.64000e-03, 5.04400e-04]]) -# Reaction index: Chemkin #1626; RMG #80381 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1777); - -# Reaction 1625 -chebyshev_reaction('C6H8O(8620) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.27100e+01, 1.83800e+00, -7.02200e-02, -2.49300e-02], - [ 1.63600e+01, 9.63900e-02, 3.17300e-02, 1.24600e-02], - [-2.47400e-01, 2.73600e-02, 9.56400e-03, -2.28800e-03], - [-3.12900e-01, 9.39700e-03, 8.17000e-03, 2.33300e-03], - [-1.78100e-01, 4.00400e-04, 2.32500e-03, 2.49800e-03], - [-7.21800e-02, -1.79300e-03, -9.14400e-04, 5.43400e-04]]) -# Reaction index: Chemkin #1627; RMG #80383 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1325); - -# Reaction 1626 -chebyshev_reaction('C6H8O(8620) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.65500e+01, 1.28800e+00, -3.00700e-01, -5.24100e-02], - [ 1.94000e+01, 5.87800e-01, 1.80900e-01, -1.91800e-02], - [-6.60400e-01, 9.59000e-03, 4.44700e-02, 3.18700e-02], - [-4.99500e-01, -3.71300e-02, -9.52800e-03, 6.16100e-03], - [-2.37000e-01, -7.28000e-03, -8.14300e-03, -3.69600e-03], - [-6.91000e-02, 1.14700e-02, 2.63400e-03, -2.19400e-03]]) -# Reaction index: Chemkin #1628; RMG #80384 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), R1_44(40); C6H8O(8620), C5H5O(1347); - -# Reaction 1627 -chebyshev_reaction('C6H8O(8620) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.24800e+01, 1.63500e+00, -1.92600e-01, -6.10600e-02], - [ 2.09300e+01, 2.42600e-01, 1.12300e-01, 2.15900e-02], - [-2.45100e+00, 1.54400e-01, 7.90400e-02, 2.23000e-02], - [-1.12200e+00, -9.77700e-02, -3.54800e-02, 2.29700e-03], - [-3.95800e-01, -2.36700e-02, -1.54200e-02, -6.13100e-03], - [-7.62600e-02, 2.05700e-02, 5.27000e-03, -3.11800e-03]]) -# Reaction index: Chemkin #1629; RMG #80782 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(7508); - -# Reaction 1628 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.40800e+01, 3.31500e+00, -3.16100e-01, -6.99400e-02], - [ 1.33000e+01, 5.28600e-01, 1.96400e-01, 4.06200e-03], - [-2.93200e+00, 1.32900e-01, 8.10300e-02, 3.25100e-02], - [-8.32600e-01, -9.93200e-02, -2.52800e-02, 1.01500e-02], - [-3.44200e-01, -2.65600e-02, -2.56500e-02, -1.44000e-02], - [-1.37600e-01, 1.60100e-02, 5.76200e-03, 3.56500e-04]]) -# Reaction index: Chemkin #1630; RMG #80783 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1786); - -# Reaction 1629 -chebyshev_reaction('C6H8O(6376) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.91200e+00, 1.68600e+00, -6.99600e-02, -4.01300e-03], - [ 1.14100e+01, 1.76400e-01, -2.22200e-03, -4.81200e-03], - [-3.54800e-01, 7.49300e-02, 2.35700e-02, -1.32200e-02], - [-2.17300e-01, 2.43900e-02, 2.29100e-02, 5.72700e-03], - [-1.34600e-01, 9.24500e-04, 5.04700e-03, 5.85900e-03], - [-7.97500e-02, -4.82600e-03, -3.75800e-03, 3.25800e-04]]) -# Reaction index: Chemkin #1631; RMG #80784 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1777); - -# Reaction 1630 -chebyshev_reaction('C6H8O(6376) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.01000e+01, 1.84200e+00, -6.89800e-02, -2.51000e-02], - [ 1.40700e+01, 1.00700e-01, 3.38000e-02, 1.27400e-02], - [-4.16300e-01, 2.63100e-02, 1.01200e-02, -1.52800e-03], - [-2.58800e-01, 6.85800e-03, 7.57300e-03, 2.79600e-03], - [-1.67900e-01, -1.13500e-03, 1.62400e-03, 2.49500e-03], - [-1.02100e-01, -2.04200e-03, -1.16400e-03, 3.76500e-04]]) -# Reaction index: Chemkin #1632; RMG #80786 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1325); - -# Reaction 1631 -chebyshev_reaction('C6H8O(6376) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.38400e+01, 1.30000e+00, -2.95400e-01, -5.13300e-02], - [ 1.70200e+01, 5.98700e-01, 1.87300e-01, -1.71700e-02], - [-8.71700e-01, 9.24300e-03, 4.49000e-02, 3.25400e-02], - [-4.53400e-01, -4.04000e-02, -1.12400e-02, 5.84300e-03], - [-2.20700e-01, -9.33400e-03, -9.40700e-03, -4.22000e-03], - [-9.25000e-02, 1.08200e-02, 2.33000e-03, -2.29600e-03]]) -# Reaction index: Chemkin #1633; RMG #80787 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), R1_44(40); C6H8O(6376), C5H5O(1347); - -# Reaction 1632 -chebyshev_reaction('C6H8O(6376) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.96700e+01, 1.64600e+00, -1.87200e-01, -5.95300e-02], - [ 1.85500e+01, 2.42000e-01, 1.13000e-01, 2.26900e-02], - [-2.66700e+00, 1.52100e-01, 7.82900e-02, 2.24900e-02], - [-1.09000e+00, -9.72500e-02, -3.56800e-02, 1.90000e-03], - [-3.86600e-01, -2.34800e-02, -1.53800e-02, -6.19100e-03], - [-9.77200e-02, 2.08300e-02, 5.53300e-03, -2.95200e-03]]) -# Reaction index: Chemkin #1634; RMG #81284 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(7508); - -# Reaction 1633 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.78400e+01, 3.30000e+00, -3.23200e-01, -7.18800e-02], - [ 1.66100e+01, 5.15800e-01, 1.89200e-01, 1.56900e-03], - [-2.61700e+00, 1.33900e-01, 8.14500e-02, 3.26000e-02], - [-8.55300e-01, -9.47800e-02, -2.30100e-02, 1.06000e-02], - [-3.93100e-01, -2.52200e-02, -2.50200e-02, -1.43200e-02], - [-1.50200e-01, 1.64700e-02, 6.08900e-03, 5.50300e-04]]) -# Reaction index: Chemkin #1635; RMG #81286 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1786); - -# Reaction 1634 -chebyshev_reaction('C6H8O(8883) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.32500e+00, 1.66900e+00, -7.16000e-02, -1.96200e-03], - [ 1.44900e+01, 1.60200e-01, -7.77900e-03, -3.53700e-03], - [-1.18100e-01, 7.68800e-02, 2.07800e-02, -1.52800e-02], - [-2.69100e-01, 3.26800e-02, 2.40900e-02, 3.82800e-03], - [-1.88300e-01, 7.77300e-03, 7.38500e-03, 5.38000e-03], - [-8.48900e-02, -1.50300e-03, -2.38000e-03, 5.24600e-04]]) -# Reaction index: Chemkin #1636; RMG #81287 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1777); - -# Reaction 1635 -chebyshev_reaction('C6H8O(8883) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.37100e+01, 1.83600e+00, -7.05000e-02, -2.48700e-02], - [ 1.72500e+01, 9.53200e-02, 3.12400e-02, 1.24200e-02], - [-1.39500e-01, 2.75800e-02, 9.42700e-03, -2.45900e-03], - [-2.95200e-01, 1.00100e-02, 8.30400e-03, 2.21800e-03], - [-2.15900e-01, 8.05700e-04, 2.49200e-03, 2.48700e-03], - [-1.06300e-01, -1.69300e-03, -8.47700e-04, 5.74300e-04]]) -# Reaction index: Chemkin #1637; RMG #81289 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1325); - -# Reaction 1636 -chebyshev_reaction('C6H8O(8883) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.75800e+01, 1.28600e+00, -3.01900e-01, -5.26400e-02], - [ 2.03000e+01, 5.85200e-01, 1.79500e-01, -1.96100e-02], - [-5.42600e-01, 9.57300e-03, 4.43400e-02, 3.17200e-02], - [-4.79700e-01, -3.64300e-02, -9.16300e-03, 6.22400e-03], - [-2.76000e-01, -6.79800e-03, -7.85200e-03, -3.58000e-03], - [-1.04700e-01, 1.16500e-02, 2.71900e-03, -2.16800e-03]]) -# Reaction index: Chemkin #1638; RMG #81290 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), R1_44(40); C6H8O(8883), C5H5O(1347); - -# Reaction 1637 -chebyshev_reaction('C6H8O(8883) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.35200e+01, 1.63300e+00, -1.93800e-01, -6.14000e-02], - [ 2.18300e+01, 2.42700e-01, 1.12100e-01, 2.13400e-02], - [-2.33100e+00, 1.54900e-01, 7.91700e-02, 2.22500e-02], - [-1.09900e+00, -9.79000e-02, -3.54400e-02, 2.37900e-03], - [-4.33100e-01, -2.37100e-02, -1.54300e-02, -6.12300e-03], - [-1.12300e-01, 2.05000e-02, 5.20400e-03, -3.15900e-03]]) -# Reaction index: Chemkin #1639; RMG #10309 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_2(6), 2BF(1); -# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1638 -reaction('C5H6O3(1630) + 2BF_radical_2(6) <=> C5H5O3(1621) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) -# Reaction index: Chemkin #1640; RMG #10310 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_1(4), 2BF(1); -# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1639 -reaction('C5H6O3(1630) + 2BF_radical_1(4) <=> C5H5O3(1621) + 2BF(1)', [6.648107e-06, 4.906, -2.464]) -# Reaction index: Chemkin #1641; RMG #10311 -# Template reaction: H_Abstraction -# Flux pairs: C5H5O3(1621), C5H6O3(1630); 2BF(1), 2BF_radical_3(8); -# Estimated using an average for rate rule [C/H2/CdCs;OOC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1640 -reaction('C5H5O3(1621) + 2BF(1) <=> C5H6O3(1630) + 2BF_radical_3(8)', [1.482000e-02, 4.313, 8.016]) -# Reaction index: Chemkin #1642; RMG #10312 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_0(2), 2BF(1); -# Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -7.3 to -7.3 kJ/mol. - -# Reaction 1641 -reaction('C5H6O3(1630) + 2BF_radical_0(2) <=> C5H5O3(1621) + 2BF(1)', [6.391396e-04, 4.352, -1.737]) -# Reaction index: Chemkin #1643; RMG #10313 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(10), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1642 -reaction('C5H6O3(1630) + C8H11O(10) <=> C5H5O3(1621) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1644; RMG #10314 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(12), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1643 -reaction('C5H6O3(1630) + C8H11O(12) <=> C5H5O3(1621) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1645; RMG #10315 -# Template reaction: H_Abstraction -# Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(14), 2BF(1); -# Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 1644 -reaction('C5H6O3(1630) + C8H11O(14) <=> C5H5O3(1621) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1646; RMG #48466 -# PDep reaction: PDepNetwork #58 -# Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); - -# Reaction 1645 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1630) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.17800e+01, 5.90900e-01, -1.06300e-01, 1.10400e-02], - [-9.28000e-01, 7.39000e-01, -4.72600e-02, -2.04400e-02], - [-4.82800e-01, 2.97700e-01, 2.39300e-02, -1.12600e-02], - [-1.78300e-01, 5.74300e-02, 2.42200e-02, 4.78800e-04], - [-3.40800e-02, -1.53000e-02, 6.75800e-03, 2.84900e-03], - [ 9.33300e-03, -1.62800e-02, -2.08600e-03, 9.01500e-04]], - options='duplicate') -# Reaction index: Chemkin #1647; RMG #61228 -# PDep reaction: PDepNetwork #57 -# Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); - -# Reaction 1646 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1630) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.17800e+01, 5.86600e-01, -1.04900e-01, 1.07500e-02], - [-9.28500e-01, 7.41400e-01, -4.89700e-02, -1.99000e-02], - [-4.84000e-01, 2.99500e-01, 2.38800e-02, -1.15600e-02], - [-1.79200e-01, 5.86700e-02, 2.41100e-02, 4.40000e-04], - [-3.30600e-02, -1.64100e-02, 6.95500e-03, 2.91600e-03], - [ 1.11200e-02, -1.82400e-02, -1.73600e-03, 9.19300e-04]], - options='duplicate') -# Reaction index: Chemkin #1648; RMG #61304 -# PDep reaction: PDepNetwork #64 -# Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); - -# Reaction 1647 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(1630) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.92200e+00, -8.03600e-06, -5.60700e-06, -3.16600e-06], - [ 8.18800e+00, 5.36700e-06, 3.74500e-06, 2.11400e-06], - [ 3.09300e-01, -1.45500e-07, -1.01600e-07, -5.73200e-08], - [ 9.87000e-02, 1.81800e-08, 1.26900e-08, 7.16200e-09], - [ 3.14400e-02, 1.65100e-08, 1.15200e-08, 6.50200e-09], - [ 1.21200e-02, 3.12600e-09, 2.18100e-09, 1.23100e-09]], - options='duplicate') -# Reaction index: Chemkin #1649; RMG #76349 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), C5H6O3(1630); - -# Reaction 1648 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> C5H6O3(1630) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.82900e+01, 3.54800e+00, -1.65600e-01, -1.44500e-02], - [ 1.97700e+01, 6.04300e-01, 2.16500e-01, 1.24200e-02], - [-1.54400e+00, -2.53500e-01, -9.08800e-02, -4.79600e-03], - [-8.77400e-01, -6.92500e-02, -9.02400e-03, 1.36200e-02], - [ 3.56400e-02, 9.81900e-02, 3.01300e-02, -4.97000e-03], - [ 9.75100e-02, -6.34400e-02, -3.33100e-02, -1.07900e-02]]) -# Reaction index: Chemkin #1650; RMG #81686 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1621); - -# Reaction 1649 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.51500e+01, 1.97000e+00, -1.97800e-02, -9.91800e-03], - [ 2.40300e+01, 2.05200e-02, 1.28300e-02, 6.10200e-03], - [-1.94900e+00, 2.51600e-02, 1.71800e-02, 8.96000e-03], - [-3.06300e-01, -1.63900e-02, -1.11400e-02, -5.69000e-03], - [-2.95600e-02, -7.74200e-03, -4.67000e-03, -2.11400e-03], - [-3.19500e-02, 7.17600e-03, 4.16300e-03, 1.66000e-03]]) -# Reaction index: Chemkin #1651; RMG #81687 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1665); - -# Reaction 1650 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> H_rad(19) + C5H5O3(1665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.75400e+01, 1.97700e+00, -1.50800e-02, -7.79100e-03], - [ 2.53700e+01, 1.54500e-02, 1.02700e-02, 5.27600e-03], - [-1.58700e+00, 1.97600e-02, 1.30100e-02, 6.54200e-03], - [-3.09500e-01, -1.48600e-02, -9.64300e-03, -4.69900e-03], - [-4.84600e-02, -4.25200e-03, -2.85000e-03, -1.48800e-03], - [-2.48900e-02, 5.54900e-03, 3.48800e-03, 1.58000e-03]]) -# Reaction index: Chemkin #1652; RMG #81740 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C5H5O3(1621), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - -# Reaction 1651 -reaction('C5H5O3(1621) + PB8(20) <=> C5H6O3(1630) + 2BF(1)', [1.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1653; RMG #81743 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C5H5O3(1665), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 1652 -reaction('C5H5O3(1665) + PB8(20) <=> C5H6O3(1630) + 2BF(1)', [5.258140e+13, -0.55, 0.0]) -# Reaction index: Chemkin #1654; RMG #81745 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C5H5O3(1621), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1653 -reaction('C5H5O3(1621) + PB9(21) <=> C5H6O3(1630) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1655; RMG #81748 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C5H5O3(1665), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1654 -reaction('C5H5O3(1665) + PB9(21) <=> C5H6O3(1630) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1656; RMG #81750 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C5H5O3(1621), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1655 -reaction('C5H5O3(1621) + PB10(22) <=> C5H6O3(1630) + 2BF(1)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1657; RMG #81753 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C5H5O3(1665), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1656 -reaction('C5H5O3(1665) + PB10(22) <=> C5H6O3(1630) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1658; RMG #81755 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1621), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1657 -reaction('C5H5O3(1621) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1659; RMG #81758 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1665), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1658 -reaction('C5H5O3(1665) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1660; RMG #81760 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1621), C5H6O3(1630); -# From training reaction 244 used for Orad_O_H;OOC -# Exact match found for rate rule [Orad_O_H;OOC] -# Euclidian distance = 0 -# family: H_Abstraction -# Ea raised from -8.2 to -8.2 kJ/mol. - -# Reaction 1659 -reaction('hydroperoxyl(17) + C5H5O3(1621) <=> O2(16) + C5H6O3(1630)', [1.200000e+11, 0.0, -1.95]) -# Reaction index: Chemkin #1661; RMG #81763 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1665), C5H6O3(1630); -# Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1660 -reaction('hydroperoxyl(17) + C5H5O3(1665) <=> O2(16) + C5H6O3(1630)', [2.547266e-02, 4.126, 10.322]) -# Reaction index: Chemkin #1662; RMG #81775 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), H2O2(28); C5H6O3(1630), C5H5O3(1621); -# From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO -# Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1661 -reaction('hydroperoxyl(17) + C5H6O3(1630) <=> H2O2(28) + C5H5O3(1621)', [4.100000e+04, 2.5, 10.206]) -# Reaction index: Chemkin #1663; RMG #81778 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); C5H5O3(1665), C5H6O3(1630); -# Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] -# Euclidian distance = 2.0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1662 -reaction('H2O2(28) + C5H5O3(1665) <=> hydroperoxyl(17) + C5H6O3(1630)', [8.750000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1664; RMG #81879 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1663 -reaction('C5H5O3(1621) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1665; RMG #81882 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1664 -reaction('C5H5O3(1665) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #1666; RMG #81884 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1665 -reaction('C5H5O3(1621) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422)', [2.000000e+10, -0.0, 0.0]) -# Reaction index: Chemkin #1667; RMG #81887 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1666 -reaction('C5H5O3(1665) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #1668; RMG #81916 -# Template reaction: Disproportionation -# Flux pairs: C5H5O3(1621), C5H6O3(1630); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1667 -reaction('NC3H7(175) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630)', [2.059520e+14, -1.084, 0.0]) -# Reaction index: Chemkin #1669; RMG #81919 -# Template reaction: Disproportionation -# Flux pairs: C5H5O3(1665), C5H6O3(1630); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1668 -reaction('NC3H7(175) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630)', [2.105300e+14, -0.55, 0.0]) -# Reaction index: Chemkin #1670; RMG #81921 -# Template reaction: Disproportionation -# Flux pairs: C5H5O3(1621), C5H6O3(1630); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 1669 -reaction('IC3H7(176) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630)', [4.338000e+13, 0.0, 5.227]) -# Reaction index: Chemkin #1671; RMG #81924 -# Template reaction: Disproportionation -# Flux pairs: C5H5O3(1665), C5H6O3(1630); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 1670 -reaction('IC3H7(176) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630)', [2.451708e+27, -4.376, 4.045]) -# Reaction index: Chemkin #1672; RMG #81935 -# Template reaction: Disproportionation -# Flux pairs: C5H5O3(1621), C5H6O3(1630); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1671 -reaction('C2H5(127) + C5H5O3(1621) <=> C2H4(103) + C5H6O3(1630)', [1.253070e+08, 1.719, 0.0]) -# Reaction index: Chemkin #1673; RMG #81938 -# Template reaction: Disproportionation -# Flux pairs: C5H5O3(1665), C5H6O3(1630); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1672 -reaction('C2H5(127) + C5H5O3(1665) <=> C2H4(103) + C5H6O3(1630)', [2.330481e+15, -0.9, 0.0]) -# Reaction index: Chemkin #1674; RMG #82003 -# PDep reaction: PDepNetwork #970 -# Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1621); - -# Reaction 1673 -chebyshev_reaction('C5H6O3(1630) (+ M) <=> H_rad(19) + C5H5O3(1621) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.51500e+01, 1.96700e+00, -2.25100e-02, -1.19900e-02], - [ 2.69400e+01, 1.93700e-02, 1.31500e-02, 7.02300e-03], - [-2.39300e-01, 9.19400e-03, 6.13700e-03, 3.17100e-03], - [-1.61400e-02, -3.06700e-03, -2.02800e-03, -1.02700e-03], - [ 4.72600e-02, -3.20500e-03, -2.12100e-03, -1.07800e-03], - [ 2.98100e-02, -5.75900e-04, -3.94100e-04, -2.14800e-04]]) -# Reaction index: Chemkin #1675; RMG #82004 -# PDep reaction: PDepNetwork #970 -# Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1665); - -# Reaction 1674 -chebyshev_reaction('C5H6O3(1630) (+ M) <=> H_rad(19) + C5H5O3(1665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.99500e+01, 1.99400e+00, -4.29500e-03, -2.39000e-03], - [ 3.09600e+01, -9.31700e-04, -6.34000e-04, -3.40600e-04], - [-3.62300e-01, 3.34100e-03, 2.31700e-03, 1.29300e-03], - [ 4.52300e-02, -9.06400e-04, -6.22400e-04, -3.40700e-04], - [ 4.70400e-02, -1.36300e-03, -9.35500e-04, -5.11700e-04], - [ 2.25900e-02, -2.69900e-04, -1.83800e-04, -9.90100e-05]]) -# Reaction index: Chemkin #1676; RMG #82073 -# PDep reaction: PDepNetwork #970 -# Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1620); - -# Reaction 1675 -chebyshev_reaction('C5H6O3(1630) (+ M) <=> H_rad(19) + C5H5O3(1620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.36100e+01, 1.98800e+00, -7.98100e-03, -4.21700e-03], - [ 3.12000e+01, 6.82300e-03, 4.57900e-03, 2.39400e-03], - [-1.67600e+00, 1.15600e-02, 7.73000e-03, 4.01300e-03], - [-4.65400e-01, -7.25900e-03, -4.78000e-03, -2.40300e-03], - [-6.40600e-02, -3.45100e-03, -2.32700e-03, -1.22900e-03], - [-9.64300e-03, 2.99600e-03, 1.91600e-03, 9.02900e-04]]) -# Reaction index: Chemkin #1677; RMG #48436 -# Template reaction: Birad_recombination -# Flux pairs: C5H6O3(8642), C5H6O3(1630); -# Estimated from node Root_N-1R!H->C - -# Reaction 1676 -reaction('C5H6O3(8642) <=> C5H6O3(1630)', [2.180000e+16, 0.0, 0.0]) -# Reaction index: Chemkin #1678; RMG #82169 -# Template reaction: Birad_recombination -# Flux pairs: C5H6O3(8642), C5H6O3(14455); -# Estimated from node Root_N-1R!H->C - -# Reaction 1677 -reaction('C5H6O3(8642) <=> C5H6O3(14455)', [2.180000e+16, 0.0, 0.491]) -# Reaction index: Chemkin #1679; RMG #48469 -# PDep reaction: PDepNetwork #58 -# Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); - -# Reaction 1678 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(8639) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.47800e-02, -6.17500e-02, -4.05400e-02, -2.02700e-02], - [ 8.14200e+00, 5.07300e-02, 3.32000e-02, 1.64800e-02], - [-5.15400e-02, 1.61000e-02, 1.02500e-02, 4.80900e-03], - [-2.38800e-02, -8.46300e-03, -5.32000e-03, -2.41300e-03], - [-2.28000e-02, -5.59000e-03, -3.55400e-03, -1.66500e-03], - [-1.65700e-02, -4.37300e-05, -1.09400e-04, -1.38200e-04]], - options='duplicate') -# Reaction index: Chemkin #1680; RMG #61229 -# PDep reaction: PDepNetwork #57 -# Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); - -# Reaction 1679 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(8639) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.39300e+00, -6.43900e-01, -9.15700e-02, -2.61300e-03], - [ 2.65200e+00, 1.58100e+00, -3.65700e-02, -5.96600e-03], - [-3.24200e-01, 4.56500e-01, 1.40900e-03, 9.74900e-03], - [-2.25500e-01, 5.35600e-02, 5.39800e-03, 9.99400e-03], - [-1.41300e-01, -2.31800e-02, 1.76100e-02, 7.42500e-03], - [-8.98600e-02, -2.06100e-02, 1.89300e-02, 5.00200e-03]], - options='duplicate') -# Reaction index: Chemkin #1681; RMG #76350 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), C5H6O3(8639); - -# Reaction 1680 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> C5H6O3(8639) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.65500e+00, 8.29800e-01, -7.60500e-02, 1.61600e-04], - [ 1.32400e+01, 1.09300e+00, -4.71200e-02, -1.41700e-02], - [-7.42400e-01, 4.13300e-01, -1.89000e-03, -5.53000e-03], - [-3.12800e-01, 9.50300e-02, -3.55600e-03, -5.20400e-04], - [-1.20000e-01, 6.87900e-03, -1.91800e-03, 4.49800e-04], - [-6.12200e-02, -8.34600e-03, 1.37000e-03, 1.71000e-03]]) -# Reaction index: Chemkin #1682; RMG #82027 -# PDep reaction: PDepNetwork #970 -# Flux pairs: C5H6O3(1630), C5H6O3(8639); - -# Reaction 1681 -chebyshev_reaction('C5H6O3(1630) (+ M) <=> C5H6O3(8639) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.23700e+01, 3.87100e+00, -8.24400e-02, -3.92800e-02], - [ 2.36400e+01, 1.36600e-02, 1.18800e-02, 8.39000e-03], - [-5.42300e-01, 1.21300e-02, 8.85900e-03, 4.97700e-03], - [-8.93600e-02, -7.49700e-03, -3.80500e-03, -1.03000e-03], - [-2.73500e-02, -5.90900e-03, -3.04900e-03, -8.64100e-04], - [-3.82200e-02, 3.16900e-04, 4.17300e-04, 3.25000e-04]]) -# Reaction index: Chemkin #1683; RMG #82167 -# Template reaction: Birad_recombination -# Flux pairs: C5H6O3(8642), C5H6O3(8639); -# Estimated from node Root_N-1R!H->C - -# Reaction 1682 -reaction('C5H6O3(8642) <=> C5H6O3(8639)', [2.180000e+16, 0.0, 0.797]) -# Reaction index: Chemkin #1684; RMG #82279 -# PDep reaction: PDepNetwork #57 -# Flux pairs: hydroperoxyl(17), C5H6O3(14455); C5H5O(1326), C5H6O3(14455); - -# Reaction 1683 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> C5H6O3(14455) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.51200e+01, 1.99900e+00, -3.61700e-04, -2.03900e-04], - [ 2.42200e+01, -7.69800e-04, -5.36600e-04, -3.02300e-04], - [-9.27100e-01, -5.84500e-04, -4.07300e-04, -2.29400e-04], - [-5.38600e-01, -3.98500e-04, -2.77600e-04, -1.56300e-04], - [-3.14600e-01, -2.31200e-04, -1.61000e-04, -9.05000e-05], - [-1.79500e-01, -1.15600e-04, -8.03800e-05, -4.51100e-05]]) -# Reaction index: Chemkin #1685; RMG #82324 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), C5H6O3(14455); - -# Reaction 1684 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> C5H6O3(14455) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.20900e+01, 3.99900e+00, -4.06800e-04, -2.29200e-04], - [ 3.48000e+01, -9.02900e-04, -6.29200e-04, -3.54400e-04], - [-1.68400e+00, -6.94700e-04, -4.84000e-04, -2.72500e-04], - [-7.22000e-01, -4.88300e-04, -3.40100e-04, -1.91400e-04], - [-1.94100e-01, -2.99300e-04, -2.08400e-04, -1.17100e-04], - [ 2.05400e-02, -1.60400e-04, -1.11600e-04, -6.26000e-05]]) -# Reaction index: Chemkin #1686; RMG #82369 -# PDep reaction: PDepNetwork #970 -# Flux pairs: C5H6O3(1630), C5H6O3(14455); - -# Reaction 1685 -chebyshev_reaction('C5H6O3(1630) (+ M) <=> C5H6O3(14455) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.67200e+01, 3.99900e+00, -4.42500e-04, -2.49300e-04], - [ 4.07400e+01, -9.96900e-04, -6.94800e-04, -3.91300e-04], - [-1.12700e+00, -7.67300e-04, -5.34600e-04, -3.01000e-04], - [-5.13600e-01, -5.33300e-04, -3.71500e-04, -2.09000e-04], - [-2.47600e-01, -3.20100e-04, -2.22800e-04, -1.25200e-04], - [-1.36600e-01, -1.68900e-04, -1.17500e-04, -6.58800e-05]]) -# Reaction index: Chemkin #1687; RMG #19563 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), NC3H7(175); C8H12O2(3210), C5H5O2(3323); - -# Reaction 1686 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.91900e+01, 1.94500e-01, -3.46800e-02, 8.10400e-04], - [ 2.48800e+01, 3.62000e-01, -6.14000e-02, 4.77600e-04], - [-4.57100e-01, 2.91000e-01, -4.13700e-02, -2.07100e-03], - [-2.66200e-01, 2.00200e-01, -1.82200e-02, -4.15500e-03], - [-1.61400e-01, 1.16000e-01, -5.14700e-04, -4.42500e-03], - [-9.18000e-02, 5.47000e-02, 7.90000e-03, -2.94600e-03]]) -# Reaction index: Chemkin #1688; RMG #20946 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), NC3H7(175); C8H12O2(2847), C5H5O2(3323); - -# Reaction 1687 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.59800e+01, -9.57200e-01, -2.92900e-01, -1.55000e-02], - [ 2.73700e+01, 1.03700e+00, 7.63000e-02, -2.93700e-02], - [-8.93400e-01, 2.49900e-01, 4.48900e-02, 1.03200e-02], - [-6.97300e-01, 1.17100e-01, -1.51700e-03, 1.92700e-02], - [-3.53300e-01, 7.24400e-02, -7.42600e-03, 3.32000e-03], - [-1.05300e-01, 2.53600e-02, -2.10000e-03, -1.82600e-03]]) -# Reaction index: Chemkin #1689; RMG #21054 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), NC3H7(175); C8H12O2(2871), C5H5O2(3323); - -# Reaction 1688 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.45800e+01, -6.97000e-01, -2.13600e-01, 2.16100e-02], - [ 2.72100e+01, 1.12200e+00, -1.05600e-02, -6.36300e-02], - [-4.37800e-01, 4.17400e-01, 3.82500e-02, 6.77600e-03], - [-5.01100e-01, 1.74700e-01, -1.37300e-02, 1.68400e-02], - [-2.62600e-01, 7.31600e-02, -1.42600e-02, 9.47700e-04], - [-8.18200e-02, 1.70500e-02, 3.66400e-03, -2.02000e-03]]) -# Reaction index: Chemkin #1690; RMG #22682 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), NC3H7(175); C8H12O2(3189), C5H5O2(3323); - -# Reaction 1689 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46400e+01, 2.74000e-01, -4.83600e-02, -2.75100e-03], - [ 1.42900e+01, 5.30400e-01, -6.37800e-02, 2.23300e-03], - [-3.38900e-01, 3.87200e-01, -4.32200e-02, -5.82700e-03], - [-4.01500e-01, 2.40800e-01, -7.23800e-03, -6.37700e-03], - [-2.05600e-01, 1.12900e-01, 1.30000e-02, -5.09200e-03], - [-4.79600e-02, 3.39900e-02, 1.71000e-02, -1.96000e-03]]) -# Reaction index: Chemkin #1691; RMG #22962 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), NC3H7(175); C8H12O2(3601), C5H5O2(3323); - -# Reaction 1690 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.96400e+01, 2.30600e-01, -4.53900e-02, -2.61600e-03], - [ 1.90600e+01, 4.58100e-01, -5.87200e-02, 3.47400e-03], - [-1.73200e-01, 3.42300e-01, -4.44500e-02, -4.44300e-03], - [-4.55300e-01, 2.26200e-01, -1.33800e-02, -5.34000e-03], - [-3.01100e-01, 1.18900e-01, 6.06900e-03, -4.89600e-03], - [-8.66000e-02, 4.65900e-02, 1.27600e-02, -2.63100e-03]]) -# Reaction index: Chemkin #1692; RMG #24426 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), NC3H7(175); C8H12O2(3525), C5H5O2(3323); - -# Reaction 1691 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.62000e+01, -1.40700e+00, -4.35500e-01, 1.10500e-02], - [ 2.76000e+01, 1.65300e+00, 1.36000e-01, -9.38300e-02], - [-5.15900e-01, 3.20500e-01, 8.34000e-02, 3.88400e-02], - [-3.54000e-01, 4.05800e-02, -3.65200e-02, 2.89700e-02], - [-1.87700e-01, 3.69900e-02, -2.74200e-02, -3.31700e-03], - [-1.17100e-01, 2.81600e-02, 8.23700e-03, -3.78500e-03]]) -# Reaction index: Chemkin #1693; RMG #25683 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), NC3H7(175); C8H12O2(4192), C5H5O2(3323); - -# Reaction 1692 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.96200e+01, -1.80800e+00, -4.98300e-01, 1.27900e-02], - [ 2.74500e+01, 1.47000e+00, 6.94800e-02, -7.60400e-02], - [-6.36100e-01, 2.36500e-01, 6.56300e-02, 1.56600e-02], - [-5.53300e-01, -6.40400e-03, -5.60700e-03, 2.59600e-02], - [-2.76200e-01, 4.79300e-02, -1.60600e-02, 2.16300e-03], - [-1.09100e-01, 7.52800e-02, 5.09600e-03, -6.23300e-03]]) -# Reaction index: Chemkin #1694; RMG #57224 -# PDep reaction: PDepNetwork #760 -# Flux pairs: C7H12O(3335), C5H5O2(3323); CO(108), NC3H7(175); - -# Reaction 1693 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.86300e+01, -1.59600e+00, -5.12400e-02, -9.37300e-04], - [ 2.94900e+01, 7.12300e-01, -7.87800e-02, -4.40500e-03], - [ 3.38000e-01, 4.78700e-01, -2.57500e-02, -8.63000e-03], - [-3.14300e-01, 2.26700e-01, 1.97600e-02, -8.81600e-03], - [-1.73000e-01, 5.36500e-02, 3.46400e-02, -3.85000e-03], - [-1.88100e-02, -1.71500e-02, 2.37200e-02, 1.93700e-03]]) -# Reaction index: Chemkin #1695; RMG #62582 -# PDep reaction: PDepNetwork #798 -# Flux pairs: C8H10O(1422), C5H5O2(3323); H2O(27), NC3H7(175); - -# Reaction 1694 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.53900e+01, -2.28200e+00, -2.67600e-01, -1.64800e-02], - [ 2.85600e+01, 1.17200e+00, 1.00400e-01, -1.26300e-02], - [ 2.25700e-02, 3.24000e-01, -8.11100e-03, 2.91800e-02], - [-5.23400e-01, 1.18600e-01, -2.68500e-02, -1.90300e-03], - [-2.72500e-01, 6.58300e-02, 1.07700e-02, -1.43800e-02], - [-6.00600e-02, 3.11100e-02, 2.74200e-02, -2.91800e-03]]) -# Reaction index: Chemkin #1696; RMG #82174 -# Template reaction: R_Addition_MultipleBond -# Flux pairs: C5H5O2(3323), C5H6O3(8642); OH_rad(18), C5H6O3(8642); -# Estimated using template [Od_CO-CdH;YJ] for rate rule [Od_CO-CdH;OJ_pri] -# Euclidian distance = 2.0 -# family: R_Addition_MultipleBond -# Ea raised from 46.9 to 52.4 kJ/mol to match endothermicity of reaction. - -# Reaction 1695 -reaction('OH_rad(18) + C5H5O2(3323) <=> C5H6O3(8642)', [3.730000e+05, 2.53, 12.533]) -# Reaction index: Chemkin #1697; RMG #82446 -# PDep reaction: PDepNetwork #1019 -# Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1347); - -# Reaction 1696 -chebyshev_reaction('C5H5O2(3323) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.67800e+01, 1.99600e+00, -2.61300e-03, -1.34400e-03], - [ 3.49100e+01, -7.41000e-04, -5.24900e-04, -3.02800e-04], - [-6.69900e-01, 4.29300e-03, 2.83400e-03, 1.43300e-03], - [-1.89700e-01, 8.24200e-04, 5.81000e-04, 3.32100e-04], - [-1.12500e-01, -1.03700e-03, -6.62500e-04, -3.10800e-04], - [-1.00500e-01, 1.59800e-04, 9.87800e-05, 4.35300e-05]]) -# Reaction index: Chemkin #1698; RMG #78710 -# PDep reaction: PDepNetwork #958 -# Flux pairs: C6H8(6849), C6H8(14272); - -# Reaction 1697 -chebyshev_reaction('C6H8(6849) (+ M) <=> C6H8(14272) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.15500e+00, 2.17800e+00, -3.52800e-01, -5.40200e-02], - [-1.31200e-01, 4.80300e-01, 1.18200e-01, -2.41000e-03], - [-7.68200e-02, -4.54100e-02, 3.53000e-02, 3.16500e-02], - [-8.54000e-02, 4.67700e-02, -4.29800e-02, 1.79100e-02], - [-1.43100e-01, 1.36400e-01, -3.73900e-02, -6.71700e-03], - [-1.19900e-01, 9.74800e-02, 2.50300e-03, -1.87700e-02]]) -# Reaction index: Chemkin #1699; RMG #82618 -# PDep reaction: PDepNetwork #1022 -# Flux pairs: C6H8(14272), cC6H8-13(1049); - -# Reaction 1698 -chebyshev_reaction('C6H8(14272) (+ M) <=> cC6H8-13(1049) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.39000e+00, 5.66000e-01, -4.07800e-01, -5.89900e-02], - [ 2.80500e+00, 1.11700e+00, 4.61200e-02, -1.60500e-02], - [-3.91100e-01, 2.81500e-01, 3.80700e-02, 1.52400e-02], - [-2.15200e-01, 9.40200e-02, 4.52400e-03, 9.97100e-03], - [-1.35400e-01, 5.96800e-02, -6.67300e-04, 1.08800e-03], - [-7.70800e-02, 3.43400e-02, 2.04300e-03, -1.69100e-03]]) -# Reaction index: Chemkin #1700; RMG #82212 -# Template reaction: intra_H_migration -# Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14491); -# Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_2;C_rad_out_2H;Cd_H_out_singleNd] -# Euclidian distance = 1.4142135623730951 -# family: intra_H_migration - -# Reaction 1699 -reaction('C5H6O3(8642) <=> OH_rad(18) + C5H5O2(14491)', [2.190000e+05, 1.761, 38.275]) -# Reaction index: Chemkin #1701; RMG #82476 -# PDep reaction: PDepNetwork #1019 -# Flux pairs: C5H5O2(3323), C5H5O2(14491); - -# Reaction 1700 -chebyshev_reaction('C5H5O2(3323) (+ M) <=> C5H5O2(14491) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.63200e+00, 5.71100e-01, -3.00800e-01, -5.89800e-02], - [ 3.39600e+00, 1.07700e+00, -1.41100e-01, -2.57400e-02], - [-5.88100e-01, 4.36400e-01, 2.75200e-02, -1.11000e-02], - [-3.09300e-01, 1.34300e-01, 3.45600e-02, 7.10700e-03], - [-1.54500e-01, 5.54200e-02, 9.75800e-03, 5.12300e-03], - [-7.23500e-02, 2.80800e-02, 2.93900e-03, -5.35400e-04]]) -# Reaction index: Chemkin #1702; RMG #83005 -# PDep reaction: PDepNetwork #1023 -# Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1347); - -# Reaction 1701 -chebyshev_reaction('C5H5O2(14491) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.47100e+01, 1.98900e+00, -7.88400e-03, -4.39800e-03], - [ 4.65600e+01, 1.69900e-03, 1.17600e-03, 6.54200e-04], - [-1.03600e+00, 2.37800e-03, 1.65100e-03, 9.23600e-04], - [-1.62800e-01, 4.77900e-04, 3.30000e-04, 1.82600e-04], - [-2.62200e-02, 1.09600e-04, 7.48000e-05, 4.04000e-05], - [-2.87900e-02, 3.77000e-04, 2.61200e-04, 1.45500e-04]]) -# Reaction index: Chemkin #1703; RMG #78731 -# PDep reaction: PDepNetwork #958 -# Flux pairs: C6H8(6849), C6H8(1196); - -# Reaction 1702 -chebyshev_reaction('C6H8(6849) (+ M) <=> C6H8(1196) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.22100e+00, 1.15900e+00, -2.45200e-01, -4.53300e-02], - [ 1.02200e+00, -2.66400e-01, -9.49800e-03, 4.23400e-02], - [ 5.52600e-01, 1.17900e-01, -1.29900e-01, 2.71700e-02], - [ 4.90900e-02, 3.47800e-01, -8.62600e-02, -1.66400e-02], - [-1.34600e-01, 2.21800e-01, 2.00700e-02, -3.38400e-02], - [-9.98400e-02, 1.14300e-02, 5.86200e-02, -9.29700e-03]]) -# Reaction index: Chemkin #1704; RMG #83068 -# PDep reaction: PDepNetwork #1027 -# Flux pairs: C6H8(1196), cC6H8-13(1049); - -# Reaction 1703 -chebyshev_reaction('C6H8(1196) (+ M) <=> cC6H8-13(1049) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.07200e+00, -9.94000e-02, -2.21200e-01, -2.09400e-02], - [ 8.44000e+00, 8.04100e-01, 7.57700e-02, 6.73700e-02], - [ 6.36900e-02, 3.82000e-01, -2.03300e-02, 2.45700e-02], - [-4.13100e-02, 1.15900e-01, -4.59300e-02, -1.14700e-02], - [-7.89200e-02, -6.13800e-03, -2.81600e-02, -1.63500e-02], - [-4.72600e-02, -1.69700e-02, 2.14800e-04, -6.47400e-03]]) -# Reaction index: Chemkin #1705; RMG #82591 -# PDep reaction: PDepNetwork #1022 -# Flux pairs: C6H8(14272), C6H8(1196); - -# Reaction 1704 -chebyshev_reaction('C6H8(14272) (+ M) <=> C6H8(1196) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.04500e+00, 3.37600e-01, -3.52400e-01, -2.31400e-02], - [ 4.21800e+00, 7.57500e-01, 1.11900e-01, 4.27500e-02], - [ 5.33400e-01, 1.29500e-01, 1.67500e-02, 4.10200e-02], - [ 1.64500e-01, 1.09100e-01, -6.38400e-02, 5.55900e-04], - [-1.07900e-01, 1.21600e-01, -4.67700e-02, -2.57800e-02], - [-1.64500e-01, 5.77500e-02, 7.16600e-03, -2.24700e-02]]) -# Reaction index: Chemkin #1706; RMG #83397 -# PDep reaction: PDepNetwork #956 -# Flux pairs: C6H8O(1955), C6H8O(6376); O2(16), O2(16); - -# Reaction 1705 -chebyshev_reaction('O2(16) + C6H8O(1955) (+ M) <=> O2(16) + C6H8O(6376) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.05800e+01, -2.63400e-06, -1.83800e-06, -1.03700e-06], - [ 2.96800e+01, 1.75800e-06, 1.22600e-06, 6.92300e-07], - [ 1.47100e-01, -4.74600e-08, -3.31200e-08, -1.87000e-08], - [ 4.09300e-02, 6.09600e-09, 4.25300e-09, 2.40100e-09], - [ 1.59900e-02, 5.38700e-09, 3.75900e-09, 2.12200e-09], - [ 6.35700e-03, 1.00400e-09, 7.00400e-10, 3.95400e-10]]) -# Reaction index: Chemkin #1707; RMG #83398 -# PDep reaction: PDepNetwork #956 -# Flux pairs: C6H8O(1955), C6H8O(8620); O2(16), O2(16); - -# Reaction 1706 -chebyshev_reaction('O2(16) + C6H8O(1955) (+ M) <=> O2(16) + C6H8O(8620) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.65000e+01, -2.63400e-06, -1.83800e-06, -1.03700e-06], - [ 3.25600e+01, 1.75800e-06, 1.22600e-06, 6.92300e-07], - [ 4.95400e-01, -4.74800e-08, -3.31300e-08, -1.87000e-08], - [ 8.14400e-02, 6.09700e-09, 4.25400e-09, 2.40200e-09], - [ 1.74000e-02, 5.38900e-09, 3.76000e-09, 2.12300e-09], - [ 6.26700e-03, 1.00400e-09, 7.00800e-10, 3.95600e-10]]) -# Reaction index: Chemkin #1708; RMG #83399 -# PDep reaction: PDepNetwork #956 -# Flux pairs: C6H8O(1955), C6H8O(8883); O2(16), O2(16); - -# Reaction 1707 -chebyshev_reaction('O2(16) + C6H8O(1955) (+ M) <=> O2(16) + C6H8O(8883) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.65000e+01, -2.63400e-06, -1.83800e-06, -1.03700e-06], - [ 3.25600e+01, 1.75800e-06, 1.22600e-06, 6.92300e-07], - [ 4.95400e-01, -4.74800e-08, -3.31300e-08, -1.87000e-08], - [ 8.14400e-02, 6.09700e-09, 4.25400e-09, 2.40200e-09], - [ 1.74000e-02, 5.38900e-09, 3.76000e-09, 2.12300e-09], - [ 6.26700e-03, 1.00400e-09, 7.00800e-10, 3.95600e-10]]) -# Reaction index: Chemkin #1709; RMG #82201 -# Template reaction: intra_H_migration -# Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14481); -# Estimated using template [R4H_RSR;C_rad_out_2H;XH_out] for rate rule [R4H_SSD;C_rad_out_2H;XH_out] -# Euclidian distance = 2.0 -# family: intra_H_migration - -# Reaction 1708 -reaction('C5H6O3(8642) <=> OH_rad(18) + C5H5O2(14481)', [2.891687e+03, 2.435, 21.873]) -# Reaction index: Chemkin #1710; RMG #83902 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), C5H5O2(3323); - -# Reaction 1709 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.43000e+00, 2.41200e+00, -2.26600e-01, -6.25500e-02], - [ 3.04700e+00, 8.42200e-01, -4.30600e-02, -1.67300e-02], - [-4.37900e-01, 3.09600e-01, 6.67000e-02, 2.87600e-03], - [-2.49100e-01, 9.10500e-02, 3.90300e-02, 1.57900e-02], - [-1.34800e-01, 4.85400e-02, 6.92600e-03, 7.09000e-03], - [-6.80300e-02, 2.36600e-02, 4.33000e-03, -1.27200e-03]]) -# Reaction index: Chemkin #1711; RMG #83885 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), C5H5O2(14491); - -# Reaction 1710 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> C5H5O2(14491) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.57400e+00, 1.94300e+00, -1.52000e-01, -5.46400e-02], - [-8.57000e-01, 2.47700e-01, -5.25900e-02, 6.34700e-05], - [-4.55600e-01, 2.15400e-01, -1.43100e-02, 4.80000e-03], - [-2.61100e-01, 1.38000e-01, 5.69100e-03, 3.92900e-03], - [-1.35400e-01, 6.17900e-02, 1.05100e-02, 1.96700e-03], - [-5.54800e-02, 1.50700e-02, 7.70600e-03, 9.95100e-04]]) -# Reaction index: Chemkin #1712; RMG #83975 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1347); - -# Reaction 1711 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.68000e+01, 1.98800e+00, -8.14600e-03, -4.55100e-03], - [ 3.42100e+01, 2.38100e-03, 1.64700e-03, 9.13600e-04], - [-8.84800e-01, 2.93700e-03, 2.03800e-03, 1.13900e-03], - [-2.22900e-01, 1.01200e-03, 7.01700e-04, 3.91200e-04], - [-5.78900e-02, 2.48900e-04, 1.72100e-04, 9.54400e-05], - [-5.38000e-02, 3.41100e-04, 2.36800e-04, 1.32300e-04]]) -# Reaction index: Chemkin #1713; RMG #84067 -# PDep reaction: PDepNetwork #974 -# Flux pairs: C5H6O3(1630), C5H5O3(1619); O2(16), hydroperoxyl(17); - -# Reaction 1712 -chebyshev_reaction('O2(16) + C5H6O3(1630) (+ M) <=> hydroperoxyl(17) + C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.65100e+00, -2.47400e-06, -1.72600e-06, -9.74500e-07], - [ 1.52000e+01, -1.09100e-07, -7.61000e-08, -4.29600e-08], - [ 7.94500e-02, -5.13900e-07, -3.58600e-07, -2.02400e-07], - [ 3.43700e-02, -2.52600e-07, -1.76200e-07, -9.94900e-08], - [ 2.14500e-02, -1.56400e-07, -1.09100e-07, -6.16200e-08], - [ 9.21800e-03, -8.80200e-08, -6.14200e-08, -3.46700e-08]]) -# Reaction index: Chemkin #1714; RMG #84136 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R - -# Reaction 1713 -reaction('C6H7O(1786) + PB8(20) <=> C6H8O(1955) + 2BF(1)', [5.258140e+13, -0.55, 0.584]) -# Reaction index: Chemkin #1715; RMG #84137 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C6H7O(1777), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R - -# Reaction 1714 -reaction('C6H7O(1777) + PB8(20) <=> C6H8O(1955) + 2BF(1)', [7.830000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1716; RMG #84141 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1715 -reaction('C6H7O(1786) + PB9(21) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1717; RMG #84142 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C6H7O(1777), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1716 -reaction('C6H7O(1777) + PB9(21) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1718; RMG #84146 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1717 -reaction('C6H7O(1786) + PB10(22) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1719; RMG #84147 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C6H7O(1777), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1718 -reaction('C6H7O(1777) + PB10(22) <=> C6H8O(1955) + 2BF(1)', [1.350000e+03, 2.7, 0.0]) -# Reaction index: Chemkin #1720; RMG #84151 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1719 -reaction('C6H7O(1786) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1721; RMG #84152 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1777), C6H8O(1955); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1720 -reaction('C6H7O(1777) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1722; RMG #84160 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), H2O2(28); C6H8O(1809), C6H7O(1786); -# Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1721 -reaction('hydroperoxyl(17) + C6H8O(1809) <=> H2O2(28) + C6H7O(1786)', [2.743822e-03, 4.451, 7.588]) -# Reaction index: Chemkin #1723; RMG #84161 -# Template reaction: H_Abstraction -# Flux pairs: H2O2(28), hydroperoxyl(17); C6H7O(1325), C6H8O(1809); -# Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1722 -reaction('H2O2(28) + C6H7O(1325) <=> hydroperoxyl(17) + C6H8O(1809)', [1.773899e+00, 3.328, 1.143]) -# Reaction index: Chemkin #1724; RMG #84197 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H8O(1809); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1723 -reaction('NC3H7(175) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809)', [2.105300e+14, -0.55, 0.107]) -# Reaction index: Chemkin #1725; RMG #84198 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1724 -reaction('NC3H7(175) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809)', [2.900000e+12, 0.0, 0.0]) -# Reaction index: Chemkin #1726; RMG #84202 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H8O(1809); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 1725 -reaction('IC3H7(176) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1727; RMG #84203 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 1726 -reaction('IC3H7(176) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809)', [3.000000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1728; RMG #72004 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), C8H11O(13262); - -# Reaction 1727 -chebyshev_reaction('C8H11O(7414) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.32100e-01, -1.06800e+00, -2.30000e-01, 2.05400e-02], - [ 7.72200e+00, 1.46000e+00, -2.85900e-01, -7.45600e-03], - [-3.06800e-01, 8.00400e-01, -6.22100e-02, -3.78300e-02], - [-2.84300e-01, 3.55600e-01, 2.72700e-02, -2.23600e-02], - [-1.23100e-01, 1.55800e-01, 2.80000e-02, -3.13000e-03], - [-7.83900e-02, 7.42000e-02, 1.45600e-02, 2.07500e-03]]) -# Reaction index: Chemkin #1729; RMG #72110 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), C8H11O(13262); - -# Reaction 1728 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.62800e+01, -2.38900e+00, -1.64800e+00, -7.30100e-02], - [ 1.72000e+01, 3.13700e+00, 4.20600e-01, -1.22100e-01], - [-6.94200e-01, 6.83800e-01, 2.35300e-01, 4.95900e-03], - [-2.94800e-01, 4.13300e-01, 7.38400e-02, -5.37400e-03], - [-1.42800e-01, 1.90300e-01, 3.30200e-02, -5.17700e-03], - [-1.44700e-01, 1.34700e-02, 2.39500e-02, 3.68200e-03]]) -# Reaction index: Chemkin #1730; RMG #72143 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), C8H11O(13262); - -# Reaction 1729 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.73200e+01, -2.41300e+00, -1.54400e+00, -7.46700e-02], - [ 1.68100e+01, 3.22600e+00, 4.13700e-01, -1.14300e-01], - [-6.38700e-01, 6.03400e-01, 1.98000e-01, 1.47300e-02], - [-2.36300e-01, 3.92600e-01, 6.67700e-02, -1.84000e-04], - [-1.84600e-01, 2.35400e-01, 3.54300e-02, -5.18700e-03], - [-1.84600e-01, 4.70300e-02, 2.28200e-02, 5.26000e-04]]) -# Reaction index: Chemkin #1731; RMG #72176 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), C8H11O(13262); - -# Reaction 1730 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.55100e+01, -3.20400e+00, -1.21900e+00, -2.80300e-04], - [ 1.64500e+01, 3.12200e+00, 1.83600e-01, -1.07200e-01], - [-7.63600e-01, 7.49800e-01, 1.38700e-01, 6.06700e-03], - [-2.80800e-01, 4.15300e-01, 3.52400e-02, 6.86700e-03], - [-1.51800e-01, 2.37900e-01, 1.78300e-02, -1.04000e-02], - [-1.54600e-01, 5.88300e-02, 2.10700e-02, -6.58800e-03]]) -# Reaction index: Chemkin #1732; RMG #72209 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), C8H11O(13262); - -# Reaction 1731 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.13200e+01, -3.31300e+00, -1.39000e+00, -5.29200e-02], - [ 2.15900e+01, 3.46800e+00, 2.47600e-01, -1.06100e-01], - [-6.93800e-01, 7.07300e-01, 2.03800e-01, 7.54900e-03], - [-1.58300e-01, 3.09600e-01, 8.06000e-02, 2.21100e-03], - [-8.39000e-02, 1.72100e-01, 2.11400e-02, -9.73100e-04], - [-1.55200e-01, 5.22500e-02, 6.15500e-03, 2.54900e-03]]) -# Reaction index: Chemkin #1733; RMG #72242 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), C8H11O(13262); - -# Reaction 1732 -chebyshev_reaction('C8H11O(10) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.45700e+00, -1.47400e+00, -1.45900e+00, -1.09700e-01], - [ 1.13300e+01, 2.97500e+00, 3.79500e-01, -1.10800e-01], - [-7.27700e-01, 5.55000e-01, 2.29900e-01, 1.84900e-02], - [-2.36600e-01, 3.23400e-01, 7.57700e-02, 1.75900e-03], - [-7.17900e-02, 1.77900e-01, 3.37800e-02, -7.13700e-03], - [-1.23500e-01, 2.75700e-02, 2.46000e-02, 1.64400e-03]]) -# Reaction index: Chemkin #1734; RMG #72275 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), C8H11O(13262); - -# Reaction 1733 -chebyshev_reaction('C8H11O(12) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.56900e+00, -1.36300e+00, -1.57700e+00, -1.31600e-01], - [ 9.75600e+00, 2.78000e+00, 4.64200e-01, -1.03700e-01], - [-4.09800e-01, 4.33900e-01, 1.66700e-01, 1.19700e-02], - [-1.63500e-01, 3.27500e-01, 8.12400e-02, 2.52600e-03], - [-1.97300e-01, 2.02400e-01, 5.16500e-02, -2.59800e-03], - [-1.92200e-01, 4.13400e-02, 2.68500e-02, 1.06500e-03]]) -# Reaction index: Chemkin #1735; RMG #72308 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), C8H11O(13262); - -# Reaction 1734 -chebyshev_reaction('C8H11O(14) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.40400e+00, -2.33100e+00, -1.43400e+00, -1.44100e-02], - [ 9.77500e+00, 2.95000e+00, 2.52900e-01, -1.41200e-01], - [-6.45200e-01, 6.91800e-01, 1.92400e-01, -1.32500e-02], - [-2.84500e-01, 3.93100e-01, 6.19900e-02, -5.14200e-03], - [-1.99500e-01, 2.07000e-01, 2.81400e-02, -6.03900e-03], - [-1.77700e-01, 3.80400e-02, 2.34400e-02, 1.70100e-03]]) -# Reaction index: Chemkin #1736; RMG #72341 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), C8H11O(13262); - -# Reaction 1735 -chebyshev_reaction('C8H11O(1442) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.64100e+01, -3.50400e+00, -1.31500e+00, 5.40700e-03], - [ 1.72100e+01, 3.25000e+00, 2.24700e-01, -1.21200e-01], - [-5.98500e-01, 7.75500e-01, 1.47500e-01, 4.09400e-03], - [-2.56400e-01, 4.35100e-01, 3.72500e-02, 2.99000e-03], - [-1.92100e-01, 2.40900e-01, 2.07800e-02, -7.92300e-03], - [-1.89000e-01, 5.68900e-02, 2.26900e-02, -3.76500e-03]]) -# Reaction index: Chemkin #1737; RMG #72374 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), C8H11O(13262); - -# Reaction 1736 -chebyshev_reaction('C8H11O(1433) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.52100e+01, -3.69500e+00, -1.46400e+00, -5.49200e-02], - [ 1.59500e+01, 3.35500e+00, 2.65200e-01, -1.08500e-01], - [-7.72200e-01, 8.25700e-01, 1.72400e-01, 1.07200e-02], - [-2.29300e-01, 4.69000e-01, 5.55900e-02, 6.60500e-03], - [-1.28800e-01, 2.35800e-01, 2.11800e-02, -7.56000e-03], - [-1.62100e-01, 4.13000e-02, 1.75600e-02, -4.19900e-03]]) -# Reaction index: Chemkin #1738; RMG #72407 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C3H6(177), C8H11O(13262); C5H5O(1326), C8H11O(13262); - -# Reaction 1737 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.62800e+01, -3.84000e+00, -1.44300e+00, -8.77400e-02], - [ 1.49700e+01, 3.32400e+00, 4.44800e-01, -9.94900e-02], - [-5.35700e-01, 5.51000e-01, 1.89800e-01, 6.15800e-03], - [-1.06100e-01, 3.47700e-01, 7.31200e-02, -5.00700e-05], - [-6.35000e-02, 1.94700e-01, 3.81300e-02, -2.43500e-03], - [-1.27100e-01, 2.18200e-02, 2.02700e-02, 1.42300e-03]]) -# Reaction index: Chemkin #1739; RMG #72440 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), C8H11O(13262); - -# Reaction 1738 -chebyshev_reaction('C8H11O(1346) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.58300e+00, -1.83400e+00, -1.24800e+00, -1.78700e-03], - [ 4.34900e+00, 2.98900e+00, 1.66700e-01, -1.54100e-01], - [-5.46600e-01, 6.59500e-01, 1.80300e-01, -1.15500e-02], - [-1.96700e-01, 3.35000e-01, 6.83300e-02, -5.06400e-03], - [-1.38800e-01, 1.70400e-01, 3.61400e-02, -5.15300e-03], - [-1.29000e-01, 3.14300e-02, 2.68500e-02, 1.00400e-03]]) -# Reaction index: Chemkin #1740; RMG #72473 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), C8H11O(13262); - -# Reaction 1739 -chebyshev_reaction('C8H11O(1730) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.05100e+00, -1.55700e+00, -1.18500e+00, -1.67300e-02], - [ 3.39100e+00, 3.04700e+00, 2.26500e-01, -1.39600e-01], - [-6.87300e-01, 6.53200e-01, 2.02100e-01, 2.58500e-03], - [-1.91500e-01, 3.22500e-01, 7.27700e-02, 2.00100e-03], - [-8.95800e-02, 1.66700e-01, 3.19200e-02, -4.21600e-03], - [-1.15800e-01, 3.35400e-02, 2.18200e-02, -7.83000e-04]]) -# Reaction index: Chemkin #1741; RMG #72506 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), C8H11O(13262); - -# Reaction 1740 -chebyshev_reaction('C8H11O(3608) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.30700e+00, -1.29300e+00, -1.09600e+00, 2.89500e-02], - [ 3.59100e+00, 2.61500e+00, 9.04400e-02, -1.58900e-01], - [-4.48100e-01, 6.86700e-01, 1.73700e-01, -2.08700e-02], - [-2.03800e-01, 3.14700e-01, 7.01800e-02, -4.76900e-03], - [-1.35000e-01, 1.61200e-01, 3.62600e-02, -4.39300e-03], - [-1.16000e-01, 4.04500e-02, 2.98900e-02, 1.18800e-03]]) -# Reaction index: Chemkin #1742; RMG #72539 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), C8H11O(13262); - -# Reaction 1741 -chebyshev_reaction('C8H11O(3731) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.29100e+00, -1.37800e+00, -6.89000e-01, 6.62700e-02], - [ 2.51600e+00, 2.55700e+00, -2.33100e-01, -1.31000e-01], - [-5.27600e-01, 7.84400e-01, 1.35700e-01, -5.79200e-02], - [-2.23900e-01, 2.64900e-01, 8.02300e-02, 9.79600e-04], - [-7.18600e-02, 1.30100e-01, 2.72400e-02, 3.40700e-03], - [-7.04400e-02, 5.30600e-02, 1.72500e-02, 7.87100e-05]]) -# Reaction index: Chemkin #1743; RMG #86167 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), C8H11O(8514); - -# Reaction 1742 -chebyshev_reaction('C8H11O(13262) (+ M) <=> C8H11O(8514) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.53500e+00, 4.75300e-01, -1.13400e-01, 4.85000e-03], - [ 6.89500e+00, 8.16000e-01, -1.74400e-01, -1.09000e-03], - [-4.42400e-01, 5.28800e-01, -7.42200e-02, -1.54000e-02], - [-2.79400e-01, 2.71400e-01, -3.83900e-03, -1.64000e-02], - [-1.60500e-01, 1.24600e-01, 1.63900e-02, -7.70000e-03], - [-9.53400e-02, 6.25900e-02, 1.13100e-02, -5.06400e-04]]) -# Reaction index: Chemkin #1744; RMG #86279 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(7420); - -# Reaction 1743 -chebyshev_reaction('C8H11O(13262) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.58600e+01, -1.37200e+00, -9.97500e-01, -1.03700e-02], - [ 2.21200e+01, 2.23100e+00, 3.44200e-01, -1.75100e-01], - [-3.09600e-01, 3.65800e-01, 2.31500e-01, 3.38800e-02], - [-1.64200e-01, 8.75100e-02, 6.06300e-02, 2.80500e-02], - [-7.40900e-02, 1.12100e-01, 2.23300e-02, -1.59900e-03], - [-8.38600e-02, 4.94000e-02, 1.96100e-02, 9.26400e-04]]) -# Reaction index: Chemkin #1745; RMG #86280 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1374); - -# Reaction 1744 -chebyshev_reaction('C8H11O(13262) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.66900e+01, -3.58300e+00, -1.51800e+00, -1.06700e-01], - [ 2.46100e+01, 3.63600e+00, 4.52000e-01, -1.63800e-01], - [-1.00100e-01, 5.03400e-01, 2.83900e-01, 2.15900e-02], - [-8.95700e-02, 2.21400e-01, 1.10100e-01, 1.89900e-02], - [-7.83300e-02, 1.46700e-01, 4.07000e-02, 1.47400e-03], - [-1.44100e-01, 4.11200e-04, 1.78000e-02, 6.21900e-03]]) -# Reaction index: Chemkin #1746; RMG #86281 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), C2H4(103); C8H11O(13262), C6H7O(1325); - -# Reaction 1745 -chebyshev_reaction('C8H11O(13262) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.61000e+01, -3.72500e+00, -1.63800e+00, -1.13600e-01], - [ 2.49900e+01, 3.56600e+00, 5.36200e-01, -1.57900e-01], - [-2.43400e-01, 5.76700e-01, 2.95400e-01, 2.84000e-02], - [-1.17900e-01, 2.48700e-01, 8.69000e-02, 1.11400e-02], - [-7.58800e-02, 1.41600e-01, 3.65900e-02, -2.52800e-03], - [-1.39900e-01, 1.20000e-03, 2.20200e-02, 6.53300e-03]]) -# Reaction index: Chemkin #1747; RMG #86282 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1397); - -# Reaction 1746 -chebyshev_reaction('C8H11O(13262) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.55100e+01, -4.54500e+00, -1.22000e+00, -9.69300e-03], - [ 2.37700e+01, 3.76900e+00, 2.49500e-01, -1.56300e-01], - [-3.95800e-01, 7.32600e-01, 1.72400e-01, 1.03700e-02], - [-1.35500e-01, 2.80600e-01, 3.87100e-02, 1.14100e-02], - [-8.17600e-02, 1.92700e-01, 2.83000e-02, -1.41200e-02], - [-1.48200e-01, 3.98900e-02, 3.23800e-02, -6.35400e-03]]) -# Reaction index: Chemkin #1748; RMG #86284 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1422); - -# Reaction 1747 -chebyshev_reaction('C8H11O(13262) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.57200e+01, -4.47500e+00, -1.32800e+00, -4.47300e-02], - [ 2.44600e+01, 4.03400e+00, 2.69500e-01, -1.80000e-01], - [-4.86400e-01, 7.10500e-01, 2.62800e-01, 2.41600e-02], - [-2.76400e-01, 1.55900e-01, 8.11300e-02, 2.00300e-02], - [-9.44600e-02, 1.10800e-01, 1.77700e-02, -3.84100e-03], - [-1.03800e-01, 3.22600e-02, 1.07700e-02, -2.38800e-04]]) -# Reaction index: Chemkin #1749; RMG #86285 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(1423); - -# Reaction 1748 -chebyshev_reaction('C8H11O(13262) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.40500e+01, -4.71300e+00, -1.22600e+00, 1.47400e-03], - [ 2.38200e+01, 3.74300e+00, 2.29700e-01, -1.62600e-01], - [-3.67500e-01, 7.60100e-01, 1.71500e-01, 8.38500e-03], - [-1.25700e-01, 2.96300e-01, 3.79100e-02, 1.24900e-02], - [-7.92900e-02, 2.01100e-01, 2.53600e-02, -1.41200e-02], - [-1.48100e-01, 4.56400e-02, 3.10900e-02, -6.86000e-03]]) -# Reaction index: Chemkin #1750; RMG #113870 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C2H5(127), C8H11O(13262); C6H6O(1445), C8H11O(13262); - -# Reaction 1749 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C8H11O(13262) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.08500e+01, -4.75700e+00, -1.37100e+00, -7.26300e-02], - [ 1.22400e+01, 3.81100e+00, 3.33800e-01, -1.15200e-01], - [-3.86400e-01, 6.69500e-01, 1.81000e-01, 1.52300e-02], - [-2.01700e-01, 2.50600e-01, 6.32600e-02, 8.63500e-03], - [-1.23900e-01, 1.42500e-01, 2.55300e-02, -2.37500e-03], - [-1.22500e-01, 3.94500e-02, 1.02500e-02, -2.30300e-04]]) -# Reaction index: Chemkin #1751; RMG #87344 -# PDep reaction: PDepNetwork #1141 -# Flux pairs: C5H5O2(14491), C5H5O2(3323); CO(108), CO(108); - -# Reaction 1750 -chebyshev_reaction('CO(108) + C5H5O2(14491) (+ M) <=> CO(108) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.87800e+01, -5.20600e-02, -3.25000e-02, -1.49500e-02], - [ 5.66200e+01, 3.78100e-02, 2.06900e-02, 6.75200e-03], - [ 4.45500e-01, -1.62600e-02, -8.45600e-03, -2.33900e-03], - [ 8.87300e-02, 3.43000e-03, 1.59100e-03, 2.52000e-04], - [ 1.76400e-02, 4.96300e-04, 3.50500e-04, 1.99100e-04], - [ 3.43600e-04, 8.10500e-04, 6.24100e-04, 3.78200e-04]]) -# Reaction index: Chemkin #1752; RMG #87862 -# PDep reaction: PDepNetwork #1147 -# Flux pairs: C4H5(3388), C4H5-N(188); - -# Reaction 1751 -chebyshev_reaction('C4H5(3388) (+ M) <=> C4H5-N(188) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.40400e+00, 1.46100e+00, -2.45300e-01, -2.86400e-02], - [ 1.44300e-02, 6.23300e-01, 1.33400e-01, -2.55200e-02], - [-6.64600e-02, 4.13800e-02, 7.38500e-02, 2.37000e-02], - [-4.65800e-03, -5.99200e-02, 1.98500e-02, 1.27200e-02], - [ 6.61200e-03, -3.83100e-02, -3.56700e-03, 4.87200e-03], - [-5.50500e-03, 1.28800e-03, -1.23400e-02, 2.33200e-03]]) -# Reaction index: Chemkin #1753; RMG #87861 -# PDep reaction: PDepNetwork #1147 -# Flux pairs: C4H5(3388), C4H5(3408); - -# Reaction 1752 -chebyshev_reaction('C4H5(3388) (+ M) <=> C4H5(3408) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.08300e+00, 1.47200e+00, 2.44400e-01, 6.63500e-02], - [ 4.59300e+00, 1.65000e+00, -2.52300e-02, -1.59600e-01], - [-4.17600e-01, -3.65700e-01, -3.60900e-02, 1.23000e-01], - [-1.53900e-01, -8.92200e-02, 4.98600e-02, 1.79200e-02], - [-4.60700e-02, 1.42900e-02, -1.14500e-02, -1.29700e-02], - [-3.41600e-02, 2.55600e-02, -1.16300e-02, -1.17300e-03]]) -# Reaction index: Chemkin #1754; RMG #87858 -# PDep reaction: PDepNetwork #1147 -# Flux pairs: C4H5(3388), c-C4H5(852); - -# Reaction 1753 -chebyshev_reaction('C4H5(3388) (+ M) <=> c-C4H5(852) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.11000e+00, 1.78200e-01, -3.42200e-01, -3.43900e-02], - [ 1.88400e+00, 1.22600e+00, 7.64000e-02, -1.62400e-02], - [-2.98900e-01, 3.39700e-01, 7.50500e-02, 4.39000e-03], - [-2.44500e-01, 2.94500e-02, 3.64400e-02, 4.78500e-03], - [-1.13400e-01, -2.38100e-02, 5.30300e-03, 3.53800e-03], - [-3.02500e-02, -1.09300e-02, -5.26700e-03, 1.30400e-03]]) -# Reaction index: Chemkin #1755; RMG #87986 -# PDep reaction: PDepNetwork #1148 -# Flux pairs: C6H6O(2697), C6H6O(1445); - -# Reaction 1754 -chebyshev_reaction('C6H6O(2697) (+ M) <=> C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.47700e+00, 2.65200e+00, -6.12700e-02, 4.26400e-03], - [-2.19600e+00, 8.95200e-01, -2.53700e-02, -8.56400e-03], - [-1.12100e+00, 3.15800e-01, 3.88400e-02, -4.58100e-03], - [-4.62500e-01, 2.75100e-02, 2.13100e-02, 3.50800e-03], - [-1.34100e-01, -2.97900e-02, -1.23500e-03, 1.91600e-03], - [-1.38700e-02, -1.66300e-02, -4.38000e-03, -7.11000e-04]]) -# Reaction index: Chemkin #1756; RMG #17368 -# PDep reaction: PDepNetwork #200 -# Flux pairs: C6H6O(1445), C6H6O(2697); O2(16), O2(16); - -# Reaction 1755 -chebyshev_reaction('O2(16) + C6H6O(1445) (+ M) <=> O2(16) + C6H6O(2697) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.10700e+01, -3.51900e-06, -2.45600e-06, -1.38600e-06], - [ 3.80500e+01, 2.17200e-06, 1.51600e-06, 8.55600e-07], - [ 1.03100e-01, 3.99800e-08, 2.79000e-08, 1.57500e-08], - [-7.28800e-04, -4.76200e-09, -3.32300e-09, -1.87600e-09], - [-1.14000e-02, 7.71500e-09, 5.38300e-09, 3.03900e-09], - [-4.60300e-03, 1.71300e-09, 1.19500e-09, 6.74800e-10]]) -# Reaction index: Chemkin #1757; RMG #43419 -# PDep reaction: PDepNetwork #313 -# Flux pairs: C6H6O(1445), C6H6O(2697); hydroperoxyl(17), hydroperoxyl(17); - -# Reaction 1756 -chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> hydroperoxyl(17) + C6H6O(2697) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.44600e+01, -2.09500e-05, -1.46200e-05, -8.25200e-06], - [ 2.68200e+01, -2.84200e-05, -1.98300e-05, -1.11900e-05], - [ 2.97100e-01, -1.53300e-05, -1.06900e-05, -6.03700e-06], - [ 3.94000e-02, -8.01500e-06, -5.59200e-06, -3.15700e-06], - [-1.55100e-02, -3.35600e-06, -2.34200e-06, -1.32200e-06], - [-2.04100e-02, -1.11300e-06, -7.76700e-07, -4.38300e-07]]) -# Reaction index: Chemkin #1758; RMG #43704 -# PDep reaction: PDepNetwork #427 -# Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(2697); - -# Reaction 1757 -chebyshev_reaction('C6H7O(1777) (+ M) <=> H_rad(19) + C6H6O(2697) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.29200e+01, 8.05600e-01, -4.58900e-01, -4.79700e-02], - [ 2.64200e+01, 6.94900e-01, 2.08500e-01, -2.67600e-02], - [-9.80500e-01, 2.00900e-01, 4.42600e-02, -1.50700e-02], - [-4.79200e-01, 5.04500e-02, 3.73500e-02, 1.22800e-02], - [-2.22900e-01, -2.32900e-03, 1.79200e-02, 1.05400e-02], - [-1.05100e-01, -1.71600e-02, -2.96700e-03, 4.42300e-03]]) -# Reaction index: Chemkin #1759; RMG #63161 -# PDep reaction: PDepNetwork #99 -# Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(2697); - -# Reaction 1758 -chebyshev_reaction('C6H7O(1786) (+ M) <=> H_rad(19) + C6H6O(2697) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.70500e+01, 1.91100e+00, -4.83900e-02, -1.66000e-02], - [ 3.66600e+01, -1.25100e-01, -6.73200e-02, -2.23200e-02], - [ 7.37100e-02, -2.70500e-02, -1.48400e-02, -4.70500e-03], - [-6.01500e-02, 2.91600e-02, 1.30200e-02, 2.54900e-03], - [-1.47600e-02, 2.67200e-02, 1.05700e-02, 4.87200e-04], - [-1.51600e-02, 5.64000e-03, 1.26300e-03, -1.15000e-03]]) -# Reaction index: Chemkin #1760; RMG #65812 -# PDep reaction: PDepNetwork #668 -# Flux pairs: C6H6O(1445), C6H6O(2697); CH3O2(122), CH3O2(122); - -# Reaction 1759 -chebyshev_reaction('CH3O2(122) + C6H6O(1445) (+ M) <=> CH3O2(122) + C6H6O(2697) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.49800e+01, -1.52600e-05, -1.06500e-05, -6.01000e-06], - [ 2.71400e+01, -2.07100e-05, -1.44500e-05, -8.15600e-06], - [ 3.03200e-01, -1.12600e-05, -7.85300e-06, -4.43300e-06], - [ 4.16200e-02, -5.86800e-06, -4.09400e-06, -2.31100e-06], - [-1.39200e-02, -2.44500e-06, -1.70600e-06, -9.62800e-07], - [-1.87300e-02, -8.18700e-07, -5.71200e-07, -3.22400e-07]]) -# Reaction index: Chemkin #1761; RMG #88372 -# PDep reaction: PDepNetwork #66 -# Flux pairs: C5H5O(1326), C5H5O3(1619); hydroperoxyl(17), H_rad(19); - -# Reaction 1760 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> H_rad(19) + C5H5O3(1619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.00900e+01, -2.22800e-01, -1.23100e-01, -4.17100e-02], - [ 1.28000e+01, 2.29600e-01, 1.21100e-01, 3.56200e-02], - [ 4.90000e-01, 8.04000e-03, 9.88600e-03, 8.18100e-03], - [ 1.46200e-01, -1.25500e-02, -6.36600e-03, -1.41900e-03], - [ 5.64600e-02, -5.07400e-03, -3.25300e-03, -1.46900e-03], - [ 2.26500e-02, -9.39400e-04, -8.10300e-04, -5.56200e-04]]) -# Reaction index: Chemkin #1762; RMG #41581 -# PDep reaction: PDepNetwork #218 -# Flux pairs: C8H13O2(2841), C4H5O2(7484); C8H13O2(2841), C4H8-1(270); - -# Reaction 1761 -chebyshev_reaction('C8H13O2(2841) (+ M) <=> C4H5O2(7484) + C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.29300e+00, -1.02900e+00, -2.32500e-01, 3.02100e-02], - [ 1.24900e+01, 1.24100e+00, -1.37800e-01, -4.10300e-02], - [-5.50200e-02, 6.50000e-01, 7.63300e-03, -3.43400e-02], - [-1.57400e-01, 2.80500e-01, 3.70800e-02, -8.61700e-03], - [-1.98600e-01, 8.08500e-02, 2.93400e-02, 4.42500e-03], - [-1.07100e-01, 9.43200e-03, 1.13100e-02, 6.09200e-03]]) -# Reaction index: Chemkin #1763; RMG #88445 -# PDep reaction: PDepNetwork #1149 -# Flux pairs: C4H5O2(7484), CO(108); C4H5O2(7484), C3H5O(6833); - -# Reaction 1762 -chebyshev_reaction('C4H5O2(7484) (+ M) <=> CO(108) + C3H5O(6833) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.85300e+00, 1.90900e+00, -4.77600e-02, -1.50900e-02], - [ 1.04400e+00, 1.01700e-01, 5.29100e-02, 1.56200e-02], - [-2.03000e-01, -6.59000e-03, -3.42900e-03, -6.43400e-04], - [-9.29200e-02, -3.18000e-03, -1.55300e-03, -2.17000e-04], - [-5.52200e-02, -2.37700e-03, -8.27800e-04, 3.38200e-05], - [-1.10400e-02, -1.26300e-03, -5.38600e-04, -1.61100e-04]]) -# Reaction index: Chemkin #1764; RMG #4297 -# Library reaction: JetSurF2.0 -# Flux pairs: C3H6(177), CH2CHCHO(84); O(26), H_rad(19); O(26), H_rad(19); - -# Reaction 1763 -reaction('O(26) + C3H6(177) <=> H_rad(19) + H_rad(19) + CH2CHCHO(84)', [4.000000e+07, 1.65, 0.327]) -# Reaction index: Chemkin #1765; RMG #4301 -# Library reaction: JetSurF2.0 -# Flux pairs: CH2CHCHO(84), CH2CO(107); O(26), CH2O(86); - -# Reaction 1764 -reaction('O(26) + CH2CHCHO(84) <=> CH2O(86) + CH2CO(107)', [1.900000e+07, 1.8, 0.22]) -# Reaction index: Chemkin #1766; RMG #88524 -# Template reaction: Disproportionation -# Flux pairs: C3H5O(6833), CH2CHCHO(84); O2(16), hydroperoxyl(17); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1765 -reaction('O2(16) + C3H5O(6833) <=> hydroperoxyl(17) + CH2CHCHO(84)', [1.144180e+13, 0.0, 1.052]) -# Reaction index: Chemkin #1767; RMG #88541 -# PDep reaction: PDepNetwork #1151 -# Flux pairs: C3H5O(6833), H_rad(19); C3H5O(6833), CH2CHCHO(84); - -# Reaction 1766 -chebyshev_reaction('C3H5O(6833) (+ M) <=> H_rad(19) + CH2CHCHO(84) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.90500e+00, 5.62600e-01, -1.12600e-01, 9.86100e-03], - [ 1.35400e+01, 7.27500e-01, -7.16700e-02, -1.88800e-02], - [-2.23900e-01, 2.94800e-01, 1.89800e-02, -1.52700e-02], - [-1.00900e-01, 6.51600e-02, 2.67700e-02, -1.86800e-03], - [-1.82100e-02, -1.00700e-02, 1.11600e-02, 2.67700e-03], - [ 1.04400e-02, -1.82700e-02, 8.59400e-04, 1.67200e-03]]) -# Reaction index: Chemkin #1768; RMG #88570 -# PDep reaction: PDepNetwork #1154 -# Flux pairs: CH2CHCHO(84), CO(108); CH2CHCHO(84), C2H4(103); - -# Reaction 1767 -chebyshev_reaction('CH2CHCHO(84) (+ M) <=> CO(108) + C2H4(103) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.71600e+01, 7.55000e-01, -2.03300e-01, 2.94800e-02], - [ 2.23900e+01, 6.80300e-01, -2.75500e-02, -4.77400e-02], - [-4.91900e-01, 2.17700e-01, 4.99400e-02, -1.93700e-02], - [-2.48200e-01, 3.19500e-02, 3.07000e-02, 3.18300e-03], - [-1.00600e-01, -1.77000e-02, 7.25000e-03, 6.17500e-03], - [-3.17000e-02, -1.88600e-02, -2.34700e-03, 2.90200e-03]]) -# Reaction index: Chemkin #1769; RMG #85139 -# PDep reaction: PDepNetwork #191 -# Flux pairs: C6H6O(1445), C6H6O(15289); - -# Reaction 1768 -chebyshev_reaction('C6H6O(1445) (+ M) <=> C6H6O(15289) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.16400e+01, -4.28100e-01, -2.84400e-01, -4.61900e-02], - [ 1.92800e+01, 9.69100e-01, 3.90400e-02, 6.49800e-03], - [-2.61400e-01, 1.79100e-01, -4.85300e-02, 1.83700e-02], - [-1.65300e-01, 1.60600e-01, -3.18400e-02, -8.94800e-04], - [-8.64700e-02, 1.04000e-01, 6.37400e-03, -4.54900e-03], - [-4.26900e-02, 3.07100e-02, 1.24000e-02, -2.64200e-03]]) -# Reaction index: Chemkin #1770; RMG #88669 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), CH2CHCHO(84); C3H5O(6833), 2BF(1); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1769 -reaction('C3H5O(6833) + 2BF_radical_2(6) <=> CH2CHCHO(84) + 2BF(1)', [2.855610e+13, -0.375, 0.169]) -# Reaction index: Chemkin #1771; RMG #88673 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C3H5O(6833), CH2CHCHO(84); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1770 -reaction('C3H5O(6833) + 2BF_radical_1(4) <=> CH2CHCHO(84) + 2BF(1)', [2.855610e+13, -0.375, 0.232]) -# Reaction index: Chemkin #1772; RMG #88677 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C3H5O(6833), CH2CHCHO(84); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1771 -reaction('C3H5O(6833) + 2BF_radical_3(8) <=> CH2CHCHO(84) + 2BF(1)', [2.855610e+13, -0.375, 1.551]) -# Reaction index: Chemkin #1773; RMG #88681 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C3H5O(6833), CH2CHCHO(84); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1772 -reaction('C3H5O(6833) + 2BF_radical_0(2) <=> CH2CHCHO(84) + 2BF(1)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1774; RMG #88685 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C3H5O(6833), CH2CHCHO(84); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1773 -reaction('C3H5O(6833) + C8H11O(10) <=> CH2CHCHO(84) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1775; RMG #88689 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C3H5O(6833), CH2CHCHO(84); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1774 -reaction('C3H5O(6833) + C8H11O(12) <=> CH2CHCHO(84) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1776; RMG #88693 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C3H5O(6833), CH2CHCHO(84); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS - -# Reaction 1775 -reaction('C3H5O(6833) + C8H11O(14) <=> CH2CHCHO(84) + 2BF(1)', [7.381120e+13, -0.0, 0.0]) -# Reaction index: Chemkin #1777; RMG #84800 -# PDep reaction: PDepNetwork #191 -# Flux pairs: C6H6O(1445), C6H6O(15175); - -# Reaction 1776 -chebyshev_reaction('C6H6O(1445) (+ M) <=> C6H6O(15175) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31500e+01, 5.11600e-01, -1.16000e-01, -4.03200e-02], - [ 1.99000e+01, 6.51300e-01, -1.62800e-01, 3.78400e-02], - [-2.86700e-02, 2.87400e-01, -1.55100e-01, -6.07500e-03], - [-2.11400e-01, 3.13400e-01, -2.68900e-02, -2.97600e-02], - [-1.69900e-01, 1.44200e-01, 4.65400e-02, -8.55400e-03], - [-8.24100e-02, 4.20500e-03, 3.26900e-02, 6.17600e-03]]) -# Reaction index: Chemkin #1778; RMG #88806 -# PDep reaction: PDepNetwork #1166 -# Flux pairs: C6H6O(15175), C6H6O(15289); - -# Reaction 1777 -chebyshev_reaction('C6H6O(15175) (+ M) <=> C6H6O(15289) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.81100e+00, 2.05300e+00, -5.23900e-02, -7.58800e-03], - [-4.87100e-01, 1.77400e-01, -4.26100e-02, 1.40600e-02], - [-2.00400e-01, 1.27800e-01, -4.20600e-02, 3.83500e-03], - [-1.20900e-01, 8.91600e-02, -2.55800e-02, 2.09900e-05], - [-7.14600e-02, 5.27400e-02, -1.13800e-02, -2.46000e-03], - [-3.72400e-02, 2.58100e-02, -2.32400e-03, -3.11200e-03]]) -# Reaction index: Chemkin #1779; RMG #25123 -# PDep reaction: PDepNetwork #231 -# Flux pairs: C2H4(103), C[C]CC(4509); C2H4(103), C[C]CC(4509); - -# Reaction 1778 -chebyshev_reaction('C2H4(103) + C2H4(103) (+ M) <=> C[C]CC(4509) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.74200e+01, 4.60700e-01, -2.41400e-01, -5.79100e-02], - [ 2.09800e+01, 1.14100e+00, 2.00100e-02, 4.54300e-03], - [ 1.87600e-01, 4.20900e-01, 1.15400e-01, 3.83600e-04], - [-1.70500e-01, -2.04000e-02, 5.41900e-02, 1.01900e-02], - [-8.98000e-02, -8.45500e-02, -1.28500e-03, 9.38500e-03], - [-1.55400e-02, -2.56800e-02, -7.89300e-03, 2.28800e-03]]) -# Reaction index: Chemkin #1780; RMG #88930 -# PDep reaction: PDepNetwork #1167 -# Flux pairs: C[C]CC(4509), C4H8-1(270); - -# Reaction 1779 -chebyshev_reaction('C[C]CC(4509) (+ M) <=> C4H8-1(270) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.52800e+00, 2.21700e+00, -2.26000e-02, -2.26200e-03], - [-9.24100e-01, 3.95500e-01, -3.51700e-02, -3.92600e-03], - [-5.29800e-01, 2.90500e-01, -1.60900e-02, -4.34100e-03], - [-3.41400e-01, 1.68000e-01, 1.60800e-03, -3.63000e-03], - [-1.97200e-01, 6.99300e-02, 9.76800e-03, -1.65600e-03], - [-9.62200e-02, 1.36900e-02, 8.57200e-03, 3.57800e-04]]) -# Reaction index: Chemkin #1781; RMG #83508 -# PDep reaction: PDepNetwork #191 -# Flux pairs: C6H6O(1445), C6H6O(14760); - -# Reaction 1780 -chebyshev_reaction('C6H6O(1445) (+ M) <=> C6H6O(14760) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.35600e+01, 1.25700e+00, -2.19300e-01, -3.86100e-02], - [ 1.95200e+01, 6.46800e-01, 9.89800e-02, -6.41000e-03], - [-1.55900e-01, 4.15800e-02, -2.87600e-03, 3.37800e-02], - [-2.42400e-01, 1.24000e-01, -4.07000e-02, 1.90400e-02], - [-1.72800e-01, 1.25800e-01, -1.90700e-02, 2.56200e-03], - [-8.53500e-02, 5.57800e-02, -3.66500e-04, -6.32400e-03]]) -# Reaction index: Chemkin #1782; RMG #89057 -# PDep reaction: PDepNetwork #1168 -# Flux pairs: C6H6O(14760), C6H6O(15289); - -# Reaction 1781 -chebyshev_reaction('C6H6O(14760) (+ M) <=> C6H6O(15289) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.07500e+00, 1.34200e+00, -2.31000e-01, -2.61800e-02], - [ 1.34900e+00, 8.78200e-01, 2.42500e-02, -1.52000e-02], - [-3.31600e-01, 2.55600e-01, 3.00500e-03, 6.78100e-03], - [-2.18600e-01, 1.35000e-01, -1.88700e-03, 2.48200e-03], - [-1.32200e-01, 6.48300e-02, 4.38200e-03, 4.96000e-04], - [-5.85200e-02, 1.92100e-02, 3.99700e-03, -6.71000e-05]]) -# Reaction index: Chemkin #1783; RMG #88804 -# PDep reaction: PDepNetwork #1166 -# Flux pairs: C6H6O(15175), C6H6O(14760); - -# Reaction 1782 -chebyshev_reaction('C6H6O(15175) (+ M) <=> C6H6O(14760) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.93400e+00, 2.77100e+00, -1.80700e-01, -2.07000e-02], - [ 8.43000e-01, -2.47900e-02, 6.49300e-02, 3.87100e-03], - [ 2.34300e-01, -1.51700e-01, -5.65400e-02, 2.95000e-02], - [-3.02200e-02, 1.29400e-01, -9.17100e-02, 7.40600e-03], - [-1.59200e-01, 1.95100e-01, -3.41700e-02, -1.77300e-02], - [-1.21000e-01, 9.52200e-02, 2.65100e-02, -2.23300e-02]]) -# Reaction index: Chemkin #1784; RMG #82733 -# PDep reaction: PDepNetwork #1019 -# Flux pairs: C5H5O2(3323), C5H5O2(14579); - -# Reaction 1783 -chebyshev_reaction('C5H5O2(3323) (+ M) <=> C5H5O2(14579) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.30500e+00, 4.79100e-01, -3.57100e-01, -8.17800e-02], - [ 3.94100e+00, 1.10200e+00, -1.21500e-01, -1.37200e-02], - [-4.14900e-01, 4.31200e-01, 2.89100e-02, -8.97700e-03], - [-2.93400e-01, 1.12100e-01, 2.59000e-02, 5.33200e-03], - [-1.68700e-01, 3.86300e-02, 3.40700e-03, 3.77400e-03], - [-8.34500e-02, 1.89500e-02, 6.61400e-06, -1.06800e-03]]) -# Reaction index: Chemkin #1785; RMG #89555 -# PDep reaction: PDepNetwork #1170 -# Flux pairs: C5H5O2(14579), C5H5O2(14491); - -# Reaction 1784 -chebyshev_reaction('C5H5O2(14579) (+ M) <=> C5H5O2(14491) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.76400e-01, 8.93700e-01, -1.53700e-01, 4.64800e-03], - [ 9.75000e+00, 6.55800e-01, 3.55000e-03, -2.11900e-02], - [-8.79200e-01, 2.64100e-01, -5.36800e-04, 6.67200e-04], - [-2.96600e-01, 8.50300e-02, 9.84200e-04, -1.07000e-03], - [-7.99200e-02, 2.48800e-02, -1.54700e-03, -6.32300e-04], - [-1.40000e-02, 5.63300e-03, -2.67400e-04, -8.22600e-04]]) -# Reaction index: Chemkin #1786; RMG #84013 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), C5H5O2(14579); - -# Reaction 1785 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> C5H5O2(14579) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.61300e+00, 1.30400e+00, -3.02900e-01, -6.95800e-02], - [ 3.72300e-01, 7.69200e-01, 1.87300e-02, -4.65100e-03], - [-3.70100e-01, 2.11800e-01, 7.73500e-03, 1.43300e-02], - [-2.81000e-01, 8.33100e-02, 1.31100e-03, 6.79300e-03], - [-1.57300e-01, 3.07500e-02, 1.49500e-03, 2.01800e-03], - [-6.59900e-02, 3.01500e-03, 2.47500e-03, 8.71800e-05]]) -# Reaction index: Chemkin #1787; RMG #89602 -# PDep reaction: PDepNetwork #1170 -# Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1347); - -# Reaction 1786 -chebyshev_reaction('C5H5O2(14579) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.40400e+01, 1.98800e+00, -8.57500e-03, -4.78500e-03], - [ 4.59300e+01, 3.92400e-04, 2.70700e-04, 1.49400e-04], - [-9.69900e-01, 1.05900e-03, 7.35300e-04, 4.11600e-04], - [-3.02000e-01, -3.82700e-04, -2.66800e-04, -1.50300e-04], - [-9.36400e-02, -5.55200e-04, -3.86500e-04, -2.17100e-04], - [-7.34400e-02, -3.68300e-05, -2.58600e-05, -1.47800e-05]]) -# Reaction index: Chemkin #1788; RMG #89773 -# PDep reaction: PDepNetwork #1172 -# Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); - -# Reaction 1787 -chebyshev_reaction('O2(16) + C5H5O2(14579) (+ M) <=> C5H5O4(16142) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34700e+01, -4.83300e-05, -3.37200e-05, -1.90300e-05], - [ 1.99300e+01, 2.54300e-05, 1.77400e-05, 1.00200e-05], - [-1.72600e+00, 2.63000e-06, 1.83500e-06, 1.03600e-06], - [-6.07500e-01, 1.29300e-05, 9.02100e-06, 5.09200e-06], - [-2.41700e-01, 8.64500e-06, 6.03200e-06, 3.40500e-06], - [-9.29000e-02, 1.42500e-06, 9.94000e-07, 5.61100e-07]], - options='duplicate') -# Reaction index: Chemkin #1789; RMG #89872 -# PDep reaction: PDepNetwork #1171 -# Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); - -# Reaction 1788 -chebyshev_reaction('O2(16) + C5H5O2(14579) (+ M) <=> C5H5O4(16142) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.18700e+01, 7.47400e-01, -1.64100e-01, 1.38800e-04], - [-7.89200e-01, 8.31100e-01, -7.44900e-02, -4.93100e-02], - [-2.72100e-01, 2.03200e-01, 5.17400e-02, -2.22000e-02], - [-5.66600e-02, -1.99200e-03, 3.69100e-02, 5.04400e-03], - [-2.32300e-02, -5.86300e-03, 1.13400e-02, 6.43700e-03], - [-2.69600e-02, 1.01500e-02, 5.69600e-03, 2.14900e-03]], - options='duplicate') -# Reaction index: Chemkin #1790; RMG #20435 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), C8H12O2(3499); - -# Reaction 1789 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.43900e+00, -9.62900e-02, -2.69100e-01, -4.98700e-02], - [ 1.38300e+01, 8.65900e-01, 2.31900e-02, 2.20600e-02], - [-4.29800e-01, 4.02400e-01, -5.19300e-02, 1.66300e-02], - [-3.84400e-01, 2.79400e-01, -1.06000e-02, -1.12500e-03], - [-2.79100e-01, 1.41000e-01, 1.29300e-02, -2.52700e-03], - [-1.75400e-01, 3.74000e-02, 1.28400e-02, -1.80700e-03]]) -# Reaction index: Chemkin #1791; RMG #20530 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), C8H12O2(3499); - -# Reaction 1790 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.30100e+00, 4.89300e-01, -2.54900e-02, -8.84600e-03], - [ 1.29100e+01, 5.96300e-01, -8.68000e-02, 2.67900e-02], - [-3.94700e-01, 5.03500e-01, -6.19100e-02, -1.34300e-02], - [-3.97500e-01, 3.47600e-01, -3.13600e-04, -1.18800e-02], - [-2.53300e-01, 1.74700e-01, 1.70500e-02, -7.31500e-03], - [-1.32600e-01, 7.16900e-02, 1.82900e-02, -6.01300e-03]]) -# Reaction index: Chemkin #1792; RMG #20751 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), C8H12O2(3499); - -# Reaction 1791 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.22300e+01, 1.70000e-01, -5.15200e-02, 2.79900e-03], - [ 1.30400e+01, 3.90900e-01, -1.07700e-01, 7.50400e-03], - [ 2.36100e-02, 3.73100e-01, -7.44200e-02, -2.79100e-03], - [-1.53200e-01, 2.33300e-01, -1.74400e-02, -8.08600e-03], - [-1.28000e-01, 9.70600e-02, 5.69600e-03, -3.83200e-03], - [-7.06900e-02, 3.30600e-02, 4.60200e-03, -2.18800e-03]]) -# Reaction index: Chemkin #1793; RMG #22496 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), C8H12O2(3499); - -# Reaction 1792 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.70900e+00, 2.15800e+00, -5.08200e-02, 2.20500e-03], - [-4.70500e-01, 3.60100e-01, -9.66700e-02, 6.63400e-03], - [-2.69300e-01, 3.42900e-01, -7.30100e-02, -2.46000e-03], - [-2.10900e-01, 2.28100e-01, -1.97700e-02, -7.85800e-03], - [-1.32600e-01, 9.48600e-02, 6.99400e-03, -5.25400e-03], - [-6.81000e-02, 2.66800e-02, 7.14700e-03, -2.30500e-03]]) -# Reaction index: Chemkin #1794; RMG #22915 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), C8H12O2(3499); - -# Reaction 1793 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.92700e+00, 1.92600e+00, -8.07400e-02, -1.29300e-03], - [ 1.82000e+00, 4.68300e-01, -9.67200e-03, 8.64200e-03], - [-4.75500e-01, 1.60300e-01, -6.85100e-02, 2.00200e-03], - [-1.62700e-01, 1.75400e-01, -4.01000e-02, -1.97800e-03], - [-1.59300e-01, 1.27400e-01, -1.22000e-02, -3.80500e-03], - [-1.03700e-01, 6.32800e-02, 2.88900e-03, -3.37400e-03]]) -# Reaction index: Chemkin #1795; RMG #24259 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), C8H12O2(3499); - -# Reaction 1794 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.10600e+00, -9.63500e-01, -1.24800e-01, -4.76500e-03], - [ 1.48000e+01, 1.38700e+00, -1.97000e-01, 1.92400e-03], - [-2.64200e-01, 7.93900e-01, -2.69200e-02, -3.80100e-02], - [-2.86900e-01, 3.31300e-01, 5.20000e-02, -8.76700e-03], - [-1.70000e-01, 1.15500e-01, 2.67000e-02, 8.25800e-03], - [-1.34900e-01, 5.49800e-02, 5.43800e-03, 1.01000e-03]]) -# Reaction index: Chemkin #1796; RMG #25518 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), C8H12O2(3499); - -# Reaction 1795 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.38900e+00, -2.20300e+00, -2.27600e-01, 9.20100e-03], - [ 1.48900e+01, 2.22900e+00, -2.65200e-01, -2.54300e-03], - [-8.36500e-01, 7.77400e-01, -2.25700e-03, -2.99500e-02], - [-5.48100e-01, 1.16600e-01, 2.59500e-02, 2.37100e-04], - [-1.58200e-01, 3.06800e-02, -1.16900e-02, 2.81900e-03], - [-4.56500e-02, 5.44200e-02, -1.14000e-02, -2.05300e-03]]) -# Reaction index: Chemkin #1797; RMG #90797 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), CO(108); C8H12O2(3499), C7H12O(3335); - -# Reaction 1796 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> CO(108) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.81000e+01, -1.37800e+00, -1.30100e-01, -2.68700e-04], - [ 2.68600e+01, 1.09300e+00, -1.40900e-01, 5.38700e-04], - [-1.34100e-02, 5.84600e-01, -3.42500e-02, -2.25600e-02], - [-3.60800e-01, 2.12400e-01, 4.09900e-02, -1.50700e-02], - [-1.77400e-01, 4.22100e-02, 3.70700e-02, 2.42700e-03], - [-4.26100e-02, 1.47700e-02, 6.87800e-03, 9.69100e-03]]) -# Reaction index: Chemkin #1798; RMG #62416 -# PDep reaction: PDepNetwork #798 -# Flux pairs: H2O(27), C8H12O2(3499); C8H10O(1422), C8H12O2(3499); - -# Reaction 1797 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> C8H12O2(3499) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.20500e+01, -7.57600e-01, -3.69600e-01, -9.22100e-03], - [ 2.09900e+01, 1.59200e+00, 5.75000e-04, -3.44100e-02], - [-3.04500e-01, 4.10000e-01, 4.56500e-03, -9.39000e-03], - [-2.90000e-01, 5.85100e-02, 2.87200e-02, 1.94600e-03], - [-1.30500e-01, -1.51100e-02, 2.51300e-02, -2.87500e-03], - [-5.38200e-02, -3.53200e-03, 1.69200e-02, -3.15300e-03]]) -# Reaction index: Chemkin #1799; RMG #90791 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), C8H12O2(3461); - -# Reaction 1798 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> C8H12O2(3461) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.68900e+01, 1.21600e+00, -3.60400e-01, -3.47200e-02], - [ 1.75300e+01, 1.36900e+00, 9.48900e-02, 9.94700e-03], - [-4.96600e-01, 1.57600e-01, -1.21100e-02, 3.40300e-02], - [-3.59500e-01, 6.83700e-02, -3.50200e-02, 9.02400e-03], - [-2.02200e-01, 5.57400e-02, 4.30600e-03, -7.08300e-03], - [-1.25800e-01, 1.65900e-03, 1.63700e-02, -5.44600e-03]]) -# Reaction index: Chemkin #1800; RMG #90794 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), C8H12O2(3585); - -# Reaction 1799 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> C8H12O2(3585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.95700e+01, 8.14100e-01, -3.70400e-01, 2.60500e-03], - [ 2.03900e+01, 1.82000e+00, -3.32800e-03, -4.73100e-02], - [-4.39100e-01, 4.10600e-01, -1.63100e-03, -6.17000e-04], - [-3.91100e-01, 8.37000e-02, 7.12600e-03, 1.38300e-03], - [-1.63500e-01, 1.24000e-02, 1.91400e-02, -2.05400e-03], - [-5.79000e-02, 2.17100e-03, 1.70200e-02, -4.10700e-03]]) -# Reaction index: Chemkin #1801; RMG #90795 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), 2BF_radical_3(8); - -# Reaction 1800 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> OH_rad(18) + 2BF_radical_3(8) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.25700e+01, 3.41600e-01, -1.35000e-01, -1.21900e-02], - [ 2.43200e+01, 7.77300e-01, -7.82200e-02, 1.86400e-02], - [-4.41300e-01, 3.72300e-01, -4.24800e-02, -2.30100e-02], - [-2.22800e-01, 1.38000e-01, 3.56900e-02, -2.08100e-02], - [-8.93800e-02, 9.72300e-03, 4.42200e-02, -7.31900e-03], - [-4.02900e-02, -1.45000e-02, 2.02200e-02, 4.00600e-03]]) -# Reaction index: Chemkin #1802; RMG #90796 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(14); - -# Reaction 1801 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> OH_rad(18) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.85800e+01, 1.65100e+00, -1.63400e-01, -4.34700e-02], - [ 3.39200e+01, -2.26100e-01, -7.72600e-02, 3.90300e-03], - [-9.43200e-01, 8.67600e-02, 2.55200e-02, -1.35900e-03], - [-3.55400e-01, 1.81600e-01, 5.51700e-02, -5.17700e-03], - [-2.39000e-01, 6.72000e-02, 2.25600e-02, -8.75600e-04], - [-1.11700e-01, -1.87300e-02, 4.20300e-03, 6.84600e-03]]) -# Reaction index: Chemkin #1803; RMG #90798 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), NC3H7(175); C8H12O2(3499), C5H5O2(3323); - -# Reaction 1802 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> NC3H7(175) + C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.97100e+01, -1.24400e+00, -1.38700e-01, 3.38100e-03], - [ 2.80800e+01, 1.18500e+00, -1.48800e-01, -7.35800e-03], - [-3.29300e-01, 5.80400e-01, -1.54100e-02, -2.45800e-02], - [-4.21400e-01, 1.93100e-01, 4.42700e-02, -1.01800e-02], - [-1.93300e-01, 4.35700e-02, 3.01200e-02, 6.00200e-03], - [-5.31600e-02, 2.13700e-02, 3.53600e-03, 9.07500e-03]]) -# Reaction index: Chemkin #1804; RMG #90799 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(1346); - -# Reaction 1803 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> OH_rad(18) + C8H11O(1346) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.60500e+01, 1.90700e+00, -5.27600e-02, -2.01700e-02], - [ 3.98500e+01, -1.06400e-01, -5.71300e-02, -1.83300e-02], - [-1.27100e+00, -2.02800e-02, -1.06500e-02, -3.08800e-03], - [-7.87100e-02, 4.05400e-02, 2.02100e-02, 5.13000e-03], - [-1.68500e-01, 6.02400e-02, 3.06200e-02, 8.39700e-03], - [-1.65600e-01, 3.34100e-02, 1.62100e-02, 3.69300e-03]]) -# Reaction index: Chemkin #1805; RMG #91250 -# Template reaction: H_Abstraction -# Flux pairs: P1_44(41), R1_44(40); C6H7O(1786), C6H8O(1809); -# From training reaction 830 used for C_methane;C_rad/H/CdCs -# Exact match found for rate rule [C_methane;C_rad/H/CdCs] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 4.0 -# family: H_Abstraction - -# Reaction 1804 -reaction('P1_44(41) + C6H7O(1786) <=> R1_44(40) + C6H8O(1809)', [4.240000e-02, 4.34, 24.9]) -# Reaction index: Chemkin #1806; RMG #91251 -# Template reaction: H_Abstraction -# Flux pairs: R1_44(40), P1_44(41); C6H8O(1809), C6H7O(1325); -# From training reaction 114 used for C/H3/Cs;C_methyl -# Exact match found for rate rule [C/H3/Cs;C_methyl] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 3.0 -# family: H_Abstraction - -# Reaction 1805 -reaction('R1_44(40) + C6H8O(1809) <=> P1_44(41) + C6H7O(1325)', [6.000000e+12, 0.0, 12.62]) -# Reaction index: Chemkin #1807; RMG #91814 -# Template reaction: Disproportionation -# Flux pairs: H_rad(19), H2(23); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C - -# Reaction 1806 -reaction('H_rad(19) + C7H13O(10279) <=> H2(23) + C7H12O(3335)', [2.000000e+13, 0.0, 0.227]) -# Reaction index: Chemkin #1808; RMG #93434 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1807 -reaction('C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [2.105300e+14, -0.55, 0.0], - options='duplicate') -# Reaction index: Chemkin #1809; RMG #93435 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1325), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -# Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1808 -reaction('C6H7O(1325) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [3.941700e+12, -0.039, 0.0]) -# Reaction index: Chemkin #1810; RMG #93439 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1777), C6H8O(1809); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1809 -reaction('C6H7O(1786) + C6H7O(1777) <=> C6H6O(1445) + C6H8O(1809)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1811; RMG #93440 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1777), C6H6O(1445); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1810 -reaction('C6H7O(1777) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #1812; RMG #93444 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H8O(1809); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1811 -reaction('C6H7O(1786) + C6H7O(1786) <=> C6H6O(1445) + C6H8O(1809)', [1.500000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1813; RMG #93445 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1812 -reaction('C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809)', [1.500000e+11, 0.0, 0.0], - options='duplicate') -# Reaction index: Chemkin #1814; RMG #93709 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1325), C6H6O(1445); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1813 -reaction('OH_rad(18) + C6H7O(1325) <=> H2O(27) + C6H6O(1445)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1815; RMG #93710 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1777), C6H6O(1445); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1814 -reaction('OH_rad(18) + C6H7O(1777) <=> H2O(27) + C6H6O(1445)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1816; RMG #93711 -# Template reaction: Disproportionation -# Flux pairs: C6H7O(1786), C6H6O(1445); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1815 -reaction('OH_rad(18) + C6H7O(1786) <=> H2O(27) + C6H6O(1445)', [2.169000e+13, 0.0, 2.315]) -# Reaction index: Chemkin #1817; RMG #93718 -# Template reaction: Disproportionation -# Flux pairs: R1_44(40), P1_44(41); C8H13O2(2692), C8H12O2(3210); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C - -# Reaction 1816 -reaction('R1_44(40) + C8H13O2(2692) <=> P1_44(41) + C8H12O2(3210)', [8.490000e+13, 0.0, 0.229]) -# Reaction index: Chemkin #1818; RMG #93719 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); R1_44(40), P1_44(41); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C - -# Reaction 1817 -reaction('R1_44(40) + C8H13O2(2841) <=> P1_44(41) + C8H12O2(3210)', [8.490000e+13, 0.0, 0.269]) -# Reaction index: Chemkin #1819; RMG #93811 -# Template reaction: Disproportionation -# Flux pairs: R1_44(40), P1_44(41); C7H13O(10279), C7H12O(3335); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C - -# Reaction 1818 -reaction('R1_44(40) + C7H13O(10279) <=> P1_44(41) + C7H12O(3335)', [8.490000e+13, 0.0, 0.146]) -# Reaction index: Chemkin #1820; RMG #8992 -# PDep reaction: PDepNetwork #48 -# Flux pairs: C5H5O(1326), C5H5O2(1649); O2(16), O(26); - -# Reaction 1819 -chebyshev_reaction('O2(16) + C5H5O(1326) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.24200e+00, -3.36100e-04, -2.32000e-04, -1.29100e-04], - [ 1.58300e+01, -2.77700e-04, -1.90600e-04, -1.05000e-04], - [ 1.31400e-01, -2.43300e-04, -1.68600e-04, -9.40700e-05], - [ 4.25900e-02, -1.22200e-04, -8.56700e-05, -4.84300e-05], - [ 6.65900e-03, -2.64900e-05, -1.95500e-05, -1.16400e-05], - [-7.30300e-04, 2.25200e-05, 1.48000e-05, 7.76000e-06]]) -# Reaction index: Chemkin #1821; RMG #9881 -# PDep reaction: PDepNetwork #89 -# Flux pairs: C5H5O3(1621), O(26); C5H5O3(1621), C5H5O2(1649); - -# Reaction 1820 -chebyshev_reaction('C5H5O3(1621) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.65600e+01, 2.00000e+00, -2.37000e-04, -1.31700e-04], - [ 2.07900e+01, -2.99000e-04, -2.05000e-04, -1.12900e-04], - [ 1.94600e-01, -2.47800e-04, -1.71500e-04, -9.54800e-05], - [ 7.90900e-02, -1.21900e-04, -8.53700e-05, -4.81500e-05], - [-3.27400e-02, -2.10500e-05, -1.57600e-05, -9.47400e-06], - [-5.70900e-02, 2.91800e-05, 1.93700e-05, 1.03000e-05]]) -# Reaction index: Chemkin #1822; RMG #10376 -# PDep reaction: PDepNetwork #86 -# Flux pairs: C5H5O3(1619), O(26); C5H5O3(1619), C5H5O2(1649); - -# Reaction 1821 -chebyshev_reaction('C5H5O3(1619) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.23000e+01, 1.94400e+00, -3.75400e-02, -1.98500e-02], - [ 2.17400e+01, 1.78100e-02, 1.19300e-02, 6.19700e-03], - [ 3.96000e-01, 1.03100e-02, 6.85200e-03, 3.51900e-03], - [-1.00200e-01, 1.05300e-02, 6.84200e-03, 3.34500e-03], - [-2.47400e-01, 9.47400e-04, 5.59900e-04, 2.14800e-04], - [-2.19000e-01, -5.54100e-03, -3.62700e-03, -1.80000e-03]]) -# Reaction index: Chemkin #1823; RMG #10476 -# PDep reaction: PDepNetwork #95 -# Flux pairs: C5H5O3(1620), O(26); C5H5O3(1620), C5H5O2(1649); - -# Reaction 1822 -chebyshev_reaction('C5H5O3(1620) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.10700e+01, 1.99700e+00, -2.24300e-03, -1.25800e-03], - [ 2.43300e+01, -2.80700e-03, -1.95300e-03, -1.09600e-03], - [-1.07100e+00, -2.51600e-04, -1.74000e-04, -9.65900e-05], - [-1.72400e-01, 5.62100e-04, 3.88700e-04, 2.15500e-04], - [-1.72700e-01, 3.68300e-04, 2.54700e-04, 1.41300e-04], - [-6.51900e-02, 3.28500e-06, 1.65000e-06, 2.40400e-07]]) -# Reaction index: Chemkin #1824; RMG #33316 -# PDep reaction: PDepNetwork #375 -# Flux pairs: C5H5O3(1765), O(26); C5H5O3(1765), C5H5O2(1649); - -# Reaction 1823 -chebyshev_reaction('C5H5O3(1765) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.70600e+01, 1.97500e+00, -1.75100e-02, -9.66000e-03], - [ 2.66900e+01, -7.16200e-03, -4.91800e-03, -2.69000e-03], - [-1.03700e+00, 1.43600e-03, 9.73800e-04, 5.19300e-04], - [-3.79300e-01, 6.60800e-03, 4.49700e-03, 2.41500e-03], - [-3.75600e-01, 6.13900e-03, 4.17600e-03, 2.24100e-03], - [-2.10300e-01, 1.63200e-03, 1.10600e-03, 5.89100e-04]]) -# Reaction index: Chemkin #1825; RMG #48487 -# PDep reaction: PDepNetwork #58 -# Flux pairs: C5H5O(1326), C5H5O2(1649); hydroperoxyl(17), OH_rad(18); - -# Reaction 1824 -chebyshev_reaction('hydroperoxyl(17) + C5H5O(1326) (+ M) <=> OH_rad(18) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.13800e+01, -9.87100e-01, -1.38300e-01, 7.16700e-03], - [ 1.03700e+00, 9.25200e-01, 4.44100e-02, -3.15300e-02], - [ 8.84600e-03, 1.38000e-01, 7.51500e-02, 3.62500e-03], - [-1.02100e-01, -7.02100e-02, 1.24700e-02, 1.01300e-02], - [-4.14100e-02, -5.21400e-02, -1.26600e-02, 2.13500e-03], - [-7.18700e-03, -1.28700e-02, -8.82000e-03, -1.48500e-03]]) -# Reaction index: Chemkin #1826; RMG #78611 -# PDep reaction: PDepNetwork #957 -# Flux pairs: C5H5O3(1665), O(26); C5H5O3(1665), C5H5O2(1649); - -# Reaction 1825 -chebyshev_reaction('C5H5O3(1665) (+ M) <=> O(26) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.36400e+01, 1.70900e+00, -1.67600e-01, -6.27800e-02], - [ 1.76200e+01, 7.66900e-02, 4.29100e-02, 1.43400e-02], - [ 1.22800e-01, 3.08600e-02, 1.84900e-02, 7.49100e-03], - [-7.86300e-02, 5.12100e-02, 2.58400e-02, 6.44300e-03], - [-9.94400e-02, 3.80000e-02, 1.88900e-02, 4.46100e-03], - [-4.89300e-02, 1.22400e-02, 6.29600e-03, 1.76700e-03]]) -# Reaction index: Chemkin #1827; RMG #81705 -# PDep reaction: PDepNetwork #928 -# Flux pairs: C5H6O3(1629), OH_rad(18); C5H6O3(1629), C5H5O2(1649); - -# Reaction 1826 -chebyshev_reaction('C5H6O3(1629) (+ M) <=> OH_rad(18) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54400e+01, 1.65800e+00, -1.28000e-01, -1.27000e-02], - [ 2.04100e+01, 5.36100e-01, 1.89600e-01, 7.44700e-03], - [-1.92100e+00, -2.82100e-01, -9.64200e-02, 8.53000e-04], - [-9.91200e-01, 7.66800e-02, 3.73900e-02, 1.04800e-02], - [ 7.03600e-02, 4.20300e-02, -1.61100e-03, -1.67600e-02], - [-3.48200e-02, -8.75100e-02, -2.58000e-02, 6.08300e-03]]) -# Reaction index: Chemkin #1828; RMG #82020 -# PDep reaction: PDepNetwork #970 -# Flux pairs: C5H6O3(1630), OH_rad(18); C5H6O3(1630), C5H5O2(1649); - -# Reaction 1827 -chebyshev_reaction('C5H6O3(1630) (+ M) <=> OH_rad(18) + C5H5O2(1649) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.59200e+00, 5.02700e-01, -7.18400e-02, 3.44500e-03], - [ 1.45300e+01, 7.41000e-01, -6.09600e-02, -1.11600e-02], - [-7.80300e-01, 3.46400e-01, 1.06600e-02, -1.04500e-02], - [-2.94400e-01, 9.02100e-02, 2.26600e-02, -1.09000e-03], - [-8.04700e-02, -5.03700e-03, 8.85400e-03, 2.63700e-03], - [-6.14600e-03, -1.65000e-02, -1.05700e-03, 1.29000e-03]]) -# Reaction index: Chemkin #1829; RMG #94134 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), C5H5O2(3323); - -# Reaction 1828 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.49000e+00, 2.15000e+00, -1.38900e-01, -4.16500e-02], - [ 2.61800e+00, 7.19400e-01, 2.15000e-02, 1.78400e-02], - [-3.45900e-01, 3.30600e-01, 3.86100e-02, 8.49900e-03], - [-3.09600e-01, 1.58800e-01, 3.16000e-02, -2.73000e-03], - [-1.69100e-01, 5.81200e-02, 1.63800e-02, -4.45100e-03], - [-6.91900e-02, 4.34000e-03, 2.18400e-03, 4.54200e-04]]) -# Reaction index: Chemkin #1830; RMG #94245 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), C5H5O2(14491); - -# Reaction 1829 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(14491) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.05500e+00, 6.03600e-01, -3.68600e-01, -8.42600e-02], - [ 2.60100e+00, 1.42200e+00, 6.29900e-02, -1.45600e-03], - [-7.61700e-01, 4.89000e-01, 1.12600e-01, 9.71400e-04], - [-3.84600e-01, 1.35600e-01, 5.38600e-02, 2.87800e-03], - [-6.45100e-02, 1.84500e-02, 1.03500e-02, 1.09600e-03], - [ 3.09900e-02, -1.55900e-02, -6.09900e-03, 1.94400e-03]]) -# Reaction index: Chemkin #1831; RMG #94246 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), C5H5O2(14481); - -# Reaction 1830 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(14481) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.35100e+00, 1.96200e+00, -2.21000e-01, -9.09800e-02], - [ 3.47600e+00, 9.19000e-01, 3.66000e-02, 5.52500e-02], - [-4.68700e-01, 3.74500e-01, 6.47600e-02, 1.12100e-02], - [-3.48200e-01, 1.43600e-01, 4.31500e-02, -4.64300e-03], - [-1.10800e-01, 4.53900e-02, 1.53800e-02, -3.70600e-03], - [-2.07800e-02, 1.10300e-03, -1.76600e-03, 7.35700e-04]]) -# Reaction index: Chemkin #1832; RMG #94118 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), C5H5O2(14579); - -# Reaction 1831 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(14579) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.80800e+00, 6.02700e-01, -3.72300e-01, -8.41700e-02], - [ 3.14300e+00, 1.42300e+00, 6.28600e-02, 1.75900e-03], - [-5.80100e-01, 4.86400e-01, 1.13700e-01, 4.55600e-03], - [-3.52300e-01, 1.32900e-01, 5.47600e-02, 5.91900e-03], - [-6.62300e-02, 1.75400e-02, 1.16500e-02, 3.71600e-03], - [ 2.73300e-02, -1.47900e-02, -4.30600e-03, 4.23400e-03]]) -# Reaction index: Chemkin #1833; RMG #93907 -# PDep reaction: PDepNetwork #1019 -# Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1326); - -# Reaction 1832 -chebyshev_reaction('C5H5O2(3323) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.79700e+01, 1.93800e+00, -3.69600e-02, -1.50400e-02], - [ 2.72500e+01, 1.54500e-02, 8.03000e-03, 2.24700e-03], - [-4.16200e-01, 1.05900e-02, 5.54300e-03, 1.36800e-03], - [-4.38100e-01, 9.64500e-03, 6.47900e-03, 3.31000e-03], - [-2.81500e-01, 6.18700e-03, 4.34300e-03, 2.43700e-03], - [-1.11300e-01, 2.27800e-03, 1.48900e-03, 7.51200e-04]]) -# Reaction index: Chemkin #1834; RMG #93924 -# PDep reaction: PDepNetwork #1023 -# Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1326); - -# Reaction 1833 -chebyshev_reaction('C5H5O2(14491) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.51200e+01, 1.94700e+00, -3.64500e-02, -1.97400e-02], - [ 3.88600e+01, 1.39800e-02, 1.01400e-02, 6.00800e-03], - [-5.72000e-01, -9.42800e-04, -2.29700e-04, 2.36300e-04], - [-3.34200e-01, 6.16800e-03, 4.32100e-03, 2.40500e-03], - [-1.01200e-01, 6.87900e-03, 4.64500e-03, 2.43800e-03], - [ 5.25600e-03, 3.05800e-03, 1.96300e-03, 9.30300e-04]]) -# Reaction index: Chemkin #1835; RMG #93941 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1326); - -# Reaction 1834 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.81300e+01, 1.95300e+00, -3.22300e-02, -1.75200e-02], - [ 2.66300e+01, 1.23000e-02, 8.72600e-03, 5.00200e-03], - [-5.76100e-01, -1.71100e-03, -9.00800e-04, -2.49600e-04], - [-4.43300e-01, 5.22000e-03, 3.64000e-03, 2.02000e-03], - [-2.13500e-01, 5.86300e-03, 3.98700e-03, 2.12800e-03], - [-6.30800e-02, 2.62600e-03, 1.72600e-03, 8.63800e-04]]) -# Reaction index: Chemkin #1836; RMG #93958 -# PDep reaction: PDepNetwork #1170 -# Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1326); - -# Reaction 1835 -chebyshev_reaction('C5H5O2(14579) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.42000e+01, 1.95300e+00, -3.22600e-02, -1.75800e-02], - [ 3.90400e+01, 2.67300e-02, 1.85800e-02, 1.03800e-02], - [-3.36200e-02, 7.24900e-03, 5.13400e-03, 2.95900e-03], - [-4.78300e-02, 8.61700e-03, 5.82100e-03, 3.07800e-03], - [ 5.65700e-02, 5.07300e-03, 3.31900e-03, 1.64600e-03], - [ 7.32400e-02, -5.47700e-04, -5.06300e-04, -4.06500e-04]]) -# Reaction index: Chemkin #1837; RMG #94116 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1326); - -# Reaction 1836 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.99500e+01, 1.99600e+00, -2.32500e-03, -1.18100e-03], - [ 2.35100e+01, -4.80500e-03, -3.13000e-03, -1.56300e-03], - [-3.41200e-01, -1.57700e-04, -2.38800e-05, 5.75800e-05], - [-3.80800e-01, 3.03100e-03, 2.07100e-03, 1.11700e-03], - [-1.41300e-01, 3.06100e-03, 2.02900e-03, 1.03700e-03], - [ 7.10800e-04, 1.17100e-03, 7.19500e-04, 3.13800e-04]]) -# Reaction index: Chemkin #1838; RMG #94786 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), C5H5O2(3323); - -# Reaction 1837 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(3323) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.01300e-01, 1.19200e+00, -4.25700e-01, -5.58900e-02], - [ 6.74600e+00, 9.38100e-01, 5.25800e-02, -2.70000e-02], - [-3.46000e-01, 2.01200e-01, 2.89000e-02, 2.50000e-02], - [-1.68800e-01, 7.57600e-02, 9.28400e-04, 7.91600e-03], - [-1.24400e-01, 4.12100e-02, 2.99100e-03, -3.54900e-03], - [-9.03300e-02, 1.17500e-02, 4.05100e-03, -6.91200e-04]]) -# Reaction index: Chemkin #1839; RMG #94787 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), C5H5O2(14491); - -# Reaction 1838 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(14491) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.62200e-01, -4.26600e-01, -6.78300e-01, -1.12200e-01], - [ 6.95900e+00, 1.50500e+00, 3.48900e-02, -3.20800e-02], - [-6.95000e-01, 3.19700e-01, 7.12200e-02, 2.45100e-02], - [-2.52600e-01, 5.14000e-02, 2.86500e-02, 1.19200e-02], - [-3.82400e-02, 6.61900e-03, 1.01800e-02, 1.20000e-03], - [ 1.76100e-03, -1.93000e-03, 1.88800e-03, 6.13500e-04]]) -# Reaction index: Chemkin #1840; RMG #94788 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), C5H5O2(14481); - -# Reaction 1839 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(14481) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.08900e+00, 1.00700e+00, -5.48400e-01, -1.30400e-01], - [ 7.84000e+00, 1.04900e+00, 5.38400e-03, 9.25400e-03], - [-3.85700e-01, 2.11000e-01, 2.43600e-02, 3.10900e-02], - [-2.12700e-01, 5.69800e-02, 2.05500e-02, 3.99400e-03], - [-9.00500e-02, 2.95500e-02, 1.89600e-02, -2.44400e-03], - [-5.77000e-02, 1.23500e-02, 9.07800e-03, 1.24000e-03]]) -# Reaction index: Chemkin #1841; RMG #94789 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), C5H5O2(14579); - -# Reaction 1840 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> C5H5O2(14579) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.60800e+00, -4.25400e-01, -6.82100e-01, -1.13000e-01], - [ 7.50000e+00, 1.50600e+00, 3.36000e-02, -3.01600e-02], - [-5.14200e-01, 3.15800e-01, 7.06700e-02, 2.68800e-02], - [-2.21500e-01, 4.67800e-02, 2.81500e-02, 1.39500e-02], - [-4.13400e-02, 3.58300e-03, 1.03200e-02, 3.11000e-03], - [-3.26900e-03, -3.16300e-03, 2.69900e-03, 2.41000e-03]]) -# Reaction index: Chemkin #1842; RMG #94132 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), C5H5O2(16623); - -# Reaction 1841 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> C5H5O2(16623) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.27900e+00, 1.79500e+00, -2.00500e-01, -5.95000e-02], - [ 8.37100e-02, 2.72300e-01, 1.76800e-03, 2.03700e-02], - [-2.74900e-01, 1.86200e-01, -2.68900e-03, 1.13900e-02], - [-1.66400e-01, 9.98700e-02, -3.01500e-03, 3.82900e-03], - [-7.34200e-02, 3.40700e-02, -4.12600e-03, -5.09100e-04], - [-2.93100e-02, 5.51400e-03, -2.48900e-03, -1.54100e-03]]) -# Reaction index: Chemkin #1843; RMG #94247 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1347); - -# Reaction 1842 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.56500e+01, 1.99800e+00, -1.65000e-03, -9.20900e-04], - [ 3.29500e+01, -1.44500e-03, -9.93800e-04, -5.46900e-04], - [-8.15500e-01, 1.17200e-03, 8.23400e-04, 4.69700e-04], - [-4.59900e-01, 5.99200e-04, 4.20100e-04, 2.38700e-04], - [-1.73500e-01, 3.47900e-04, 2.42000e-04, 1.35600e-04], - [-5.56900e-02, 5.22300e-04, 3.60500e-04, 1.99400e-04]]) -# Reaction index: Chemkin #1844; RMG #45040 -# PDep reaction: PDepNetwork #302 -# Flux pairs: C8H10O(1374), C8H10O(8046); - -# Reaction 1843 -chebyshev_reaction('C8H10O(1374) (+ M) <=> C8H10O(8046) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.10900e+01, 1.75700e+00, -5.40400e-01, -7.35800e-03], - [ 2.55500e+01, 9.81100e-01, 1.05700e-01, -6.46700e-02], - [-2.86100e-01, 2.23400e-01, 5.41300e-02, 1.39400e-03], - [-3.08700e-01, 9.93300e-02, 2.22100e-02, 1.25100e-02], - [-2.76600e-01, 8.72000e-02, 1.32800e-02, -4.73000e-04], - [-1.94700e-01, 4.46400e-02, 1.26000e-02, -3.40100e-03]]) -# Reaction index: Chemkin #1845; RMG #95143 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(1397); - -# Reaction 1844 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.14500e+00, 1.32100e+00, -2.89900e-01, -6.55200e-02], - [ 2.93700e+00, 1.07400e+00, 1.08200e-01, 1.41700e-02], - [-7.93700e-01, 2.21200e-01, -2.54500e-02, 6.31100e-03], - [-2.62300e-01, 1.65100e-01, -8.18000e-03, 2.29100e-04], - [-1.75900e-01, 1.18100e-01, 7.17400e-03, 1.01300e-03], - [-1.40300e-01, 5.13100e-02, 3.98500e-03, -8.84800e-04]]) -# Reaction index: Chemkin #1846; RMG #95086 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(8037); - -# Reaction 1845 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(8037) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.42000e+00, 2.36800e+00, -9.19400e-03, -8.25100e-02], - [ 2.92100e+00, 6.71800e-01, 1.00000e-01, 7.11500e-02], - [-7.36800e-01, 1.80300e-01, -5.90200e-02, 1.45600e-02], - [-3.43200e-01, 1.47300e-01, -2.22400e-02, 2.11000e-04], - [-2.31700e-01, 8.20000e-02, 8.75100e-04, 4.07400e-03], - [-1.36600e-01, 3.09500e-02, -2.08500e-03, 1.62000e-04]]) -# Reaction index: Chemkin #1847; RMG #95145 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(1422); - -# Reaction 1846 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.52200e+00, 1.50200e+00, -4.34300e-01, -1.72400e-03], - [ 1.26500e+01, 1.40200e+00, 5.30100e-02, -4.94000e-02], - [-8.90400e-01, 3.36800e-01, 8.49500e-02, -1.60900e-02], - [-4.42800e-01, 2.56700e-02, 4.78800e-02, 1.09200e-02], - [-2.06200e-01, 1.04400e-02, 4.69800e-03, 5.95200e-03], - [-1.14000e-01, 3.02900e-02, -4.77100e-03, -1.43900e-03]]) -# Reaction index: Chemkin #1848; RMG #47543 -# PDep reaction: PDepNetwork #261 -# Flux pairs: C2H4(103), C8H10O(8046); C6H6O(1445), C8H10O(8046); - -# Reaction 1847 -chebyshev_reaction('C2H4(103) + C6H6O(1445) (+ M) <=> C8H10O(8046) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.38600e+01, -1.51800e-01, -6.59400e-01, -8.58700e-02], - [ 2.05900e+01, 1.68700e+00, 3.17900e-01, -3.82100e-02], - [-5.19300e-01, 1.39700e-01, 1.42300e-01, 3.63200e-02], - [-4.11100e-01, -2.97900e-02, 2.37700e-02, 2.52900e-02], - [-2.05300e-01, 5.53000e-02, 7.77100e-03, 1.17100e-04], - [-1.01000e-01, 5.04900e-02, 1.32600e-02, -2.12900e-03]]) -# Reaction index: Chemkin #1849; RMG #47892 -# PDep reaction: PDepNetwork #508 -# Flux pairs: C8H10O(1884), C8H10O(8046); - -# Reaction 1848 -chebyshev_reaction('C8H10O(1884) (+ M) <=> C8H10O(8046) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.90200e+00, 2.73600e+00, -2.96200e-01, -1.90100e-02], - [-2.35300e-02, 7.67100e-01, 6.35700e-02, -3.51100e-02], - [-2.00000e-01, 1.71100e-01, 5.22900e-02, -6.11900e-03], - [-2.75600e-01, 5.85100e-02, 3.96200e-02, 1.48500e-02], - [-2.40900e-01, 4.27000e-02, 1.99000e-02, 8.61800e-03], - [-1.63100e-01, 1.86400e-02, 9.51600e-03, 9.99000e-04]]) -# Reaction index: Chemkin #1850; RMG #95146 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(1890); - -# Reaction 1849 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(1890) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.39500e+00, -3.37000e-01, -2.86300e-01, -5.18200e-02], - [ 3.95200e+00, 1.26600e+00, 8.31200e-02, 3.72800e-02], - [-7.41100e-01, 2.67600e-01, -3.91800e-02, 7.94700e-03], - [-3.46200e-01, 1.62600e-01, 1.09600e-02, -6.28500e-03], - [-2.24300e-01, 8.79600e-02, 3.24900e-02, -3.90500e-03], - [-1.61000e-01, 2.39700e-02, 1.61300e-02, -1.14800e-03]]) -# Reaction index: Chemkin #1851; RMG #95148 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(8367); - -# Reaction 1850 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(8367) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.18500e+00, 1.12800e+00, -3.11500e-01, -6.20800e-02], - [ 3.11600e+00, 9.08900e-01, 1.37200e-01, 2.16300e-02], - [-6.74600e-01, 8.49400e-02, -8.57700e-03, 2.25000e-02], - [-1.84600e-01, 9.31200e-02, -7.05100e-03, 9.91700e-03], - [-1.32900e-01, 9.74300e-02, 1.35200e-03, 6.85400e-03], - [-1.23300e-01, 5.63000e-02, -4.25800e-03, 2.05800e-03]]) -# Reaction index: Chemkin #1852; RMG #95147 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(8231); - -# Reaction 1851 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(8231) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.13700e+00, 2.91500e+00, -2.54100e-01, -8.47600e-02], - [ 2.90000e+00, 6.62800e-01, 2.30300e-01, -7.93300e-03], - [-5.89400e-01, -5.29900e-02, 4.84400e-02, 1.59900e-02], - [-2.34800e-01, 7.47300e-03, 2.00100e-02, 1.41800e-02], - [-1.93800e-01, 4.19700e-02, 1.15800e-02, 1.36000e-02], - [-1.27900e-01, 2.38100e-02, -4.19200e-03, 8.63400e-03]]) -# Reaction index: Chemkin #1853; RMG #94790 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1326); - -# Reaction 1852 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.56000e+01, 1.88100e+00, -7.59300e-02, -3.62000e-02], - [ 2.78000e+01, -4.21100e-02, -2.29800e-02, -7.23200e-03], - [-2.80700e-01, -5.50700e-02, -3.17400e-02, -1.17600e-02], - [-2.69300e-01, -2.02200e-02, -1.06200e-02, -2.92500e-03], - [-1.48200e-01, 1.48300e-03, 2.25300e-03, 2.20400e-03], - [-5.98200e-02, 8.85200e-03, 6.01900e-03, 3.09100e-03]]) -# Reaction index: Chemkin #1854; RMG #94791 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1347); - -# Reaction 1853 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.49600e+01, 1.96500e+00, -2.25800e-02, -1.10900e-02], - [ 4.10100e+01, -5.26400e-02, -3.41000e-02, -1.66100e-02], - [-7.31700e-01, -2.89300e-02, -1.84300e-02, -8.66400e-03], - [-5.87700e-01, -1.55200e-02, -9.55500e-03, -4.14800e-03], - [-3.28200e-01, -4.48100e-03, -2.42300e-03, -6.92500e-04], - [-1.55200e-01, 4.10200e-03, 2.96300e-03, 1.74600e-03]]) -# Reaction index: Chemkin #1855; RMG #95013 -# PDep reaction: PDepNetwork #1237 -# Flux pairs: O2(16), C5H5O4(16667); C5H5O2(16623), C5H5O4(16667); - -# Reaction 1854 -chebyshev_reaction('O2(16) + C5H5O2(16623) (+ M) <=> C5H5O4(16667) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.12500e+01, 1.20500e+00, -1.82100e-01, -1.54900e-05], - [-1.12800e+00, 7.66000e-01, 1.02600e-01, -3.82700e-02], - [-2.99200e-01, 5.40300e-02, 6.18700e-02, 1.45500e-02], - [-3.91400e-02, -4.58300e-02, 5.55500e-04, 1.05900e-02], - [-2.37400e-02, -1.02800e-02, -4.34500e-03, 1.47000e-03], - [-3.46000e-02, 3.33000e-03, 1.84300e-03, 7.11600e-04]]) -# Reaction index: Chemkin #1856; RMG #95033 -# PDep reaction: PDepNetwork #1239 -# Flux pairs: C8H10O(8046), C8H10O(4557); - -# Reaction 1855 -chebyshev_reaction('C8H10O(8046) (+ M) <=> C8H10O(4557) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.37600e-01, 3.42000e+00, -9.84900e-02, -8.03900e-03], - [ 3.01300e+00, 5.94600e-01, 9.34000e-02, -1.29900e-03], - [-4.34000e-01, -3.05500e-02, 1.28900e-02, 5.58800e-03], - [-3.48300e-03, -4.34100e-02, -9.26200e-03, 1.05900e-03], - [-4.95100e-03, -2.27800e-03, -7.02700e-03, 6.65300e-04], - [-3.18200e-02, 1.20900e-02, -4.46200e-03, 1.48500e-04]]) -# Reaction index: Chemkin #1857; RMG #95910 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), CdCCdCCJdO(406); - -# Reaction 1856 -chebyshev_reaction('C6H8O(1809) (+ M) <=> R1_44(40) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.62300e+01, 5.53600e-01, -4.20400e-01, -5.62500e-02], - [ 3.02400e+01, 6.72100e-01, 3.78400e-02, -1.69500e-02], - [-3.31400e-01, 1.52300e-02, 3.34300e-02, -1.72100e-03], - [-2.86400e-01, -5.81500e-02, 8.73800e-03, 9.28600e-03], - [-1.92200e-01, -2.05400e-02, -2.64200e-03, 5.75900e-03], - [-1.25300e-01, 9.45800e-03, -8.35900e-04, 1.74300e-04]]) -# Reaction index: Chemkin #1858; RMG #39957 -# PDep reaction: PDepNetwork #230 -# Flux pairs: R1_44(40), C6H8O(7194); C5H5O(1326), C6H8O(7194); - -# Reaction 1857 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.12400e+01, -1.20100e+00, -3.85900e-01, -1.98700e-02], - [ 2.69400e-01, 1.19800e+00, -2.84100e-02, -2.15800e-02], - [-4.29400e-01, 3.54300e-01, -8.82000e-04, -1.71300e-02], - [-3.31900e-01, 5.70700e-02, 4.96100e-03, -2.85000e-03], - [-1.44200e-01, -9.71300e-03, 5.99400e-03, 1.10100e-03], - [-3.78200e-02, -1.10500e-02, 3.62000e-03, 9.26200e-04]]) -# Reaction index: Chemkin #1859; RMG #39987 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(7194); - -# Reaction 1858 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.71000e+00, 2.72100e-02, -2.94700e-01, -8.59500e-03], - [ 2.59200e+00, 1.51400e+00, -1.14900e-01, -6.89700e-02], - [-5.42800e-01, 4.87900e-01, 2.26200e-02, 1.66400e-02], - [-5.16200e-01, 1.16700e-01, 5.61200e-05, -1.07700e-02], - [-2.15900e-01, 5.28400e-02, 3.26200e-02, 1.68800e-04], - [-6.77500e-02, 1.50100e-02, 1.74700e-02, 6.52600e-03]]) -# Reaction index: Chemkin #1860; RMG #40017 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(7194); - -# Reaction 1859 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.50500e+00, -2.59300e-01, -1.92200e-01, 1.86900e-02], - [ 6.02400e+00, 1.14700e+00, -2.39500e-01, -9.22500e-02], - [-9.39200e-02, 5.48600e-01, 6.79200e-02, 9.54100e-03], - [-4.34200e-01, 1.10000e-01, 3.39400e-03, 1.12500e-02], - [-2.93900e-01, 4.84400e-02, 6.05100e-03, -1.16200e-02], - [-1.21300e-01, 3.48300e-02, 2.48800e-02, 2.19200e-03]]) -# Reaction index: Chemkin #1861; RMG #40047 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(7194); - -# Reaction 1860 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.73900e+00, -2.53200e-01, -1.95700e-01, 1.82900e-02], - [ 5.75900e+00, 1.15800e+00, -2.36000e-01, -9.24700e-02], - [-8.18700e-02, 5.46100e-01, 6.76200e-02, 1.06700e-02], - [-4.56200e-01, 1.08700e-01, 2.13200e-03, 1.03000e-02], - [-2.97500e-01, 4.93100e-02, 7.08400e-03, -1.15400e-02], - [-1.15600e-01, 3.45100e-02, 2.51400e-02, 2.61000e-03]]) -# Reaction index: Chemkin #1862; RMG #40077 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), C6H8O(7194); - -# Reaction 1861 -chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.02500e+00, -7.67600e-01, -2.58900e-01, 4.89700e-04], - [ 1.45400e+01, 1.21600e+00, -1.05300e-01, -4.87800e-02], - [-5.97100e-01, 3.62800e-01, 7.85700e-03, -5.35000e-03], - [-3.46700e-01, 1.25100e-01, 4.49800e-03, 3.39900e-03], - [-1.16000e-01, 7.10700e-02, 1.15300e-02, -2.11900e-03], - [-3.27800e-02, 3.47300e-02, 1.58000e-02, -1.19100e-03]]) -# Reaction index: Chemkin #1863; RMG #40283 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(7194); - -# Reaction 1862 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.10900e+00, 6.92000e-01, -1.58300e-01, 9.84700e-03], - [ 4.05100e+00, 8.11900e-01, -9.05500e-02, -3.08000e-02], - [-4.09900e-01, 3.15100e-01, 1.08000e-02, -1.43000e-02], - [-2.13300e-01, 1.20600e-01, 1.37200e-02, 1.12600e-03], - [-1.38100e-01, 7.29000e-02, 4.51800e-03, 1.62800e-03], - [-9.43900e-02, 4.85300e-02, 4.55600e-03, -7.80700e-04]]) -# Reaction index: Chemkin #1864; RMG #96369 -# PDep reaction: PDepNetwork #1276 -# Flux pairs: C6H8O(7194), C6H8O(4569); - -# Reaction 1863 -chebyshev_reaction('C6H8O(7194) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.34000e+01, -1.18500e+00, 5.54100e-02, 8.17000e-02], - [ 2.03000e+01, 2.03900e+00, 1.19200e-01, -1.42700e-02], - [-8.22000e-01, -1.45100e-01, -2.60600e-01, -1.28200e-02], - [-7.88500e-01, -2.37300e-01, -7.66700e-02, 5.51500e-02], - [-2.03600e-01, 1.04500e-01, 5.41800e-02, -1.74000e-03], - [-4.96500e-02, 1.48600e-02, -6.25200e-02, -6.80900e-02]]) -# Reaction index: Chemkin #1865; RMG #46218 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(7194); - -# Reaction 1864 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.43300e+00, -1.41000e+00, -1.48700e-01, 7.16900e-02], - [ 1.53300e+01, 1.84800e+00, 1.96100e-01, 1.08700e-01], - [-3.87700e-01, 4.38500e-01, -5.01400e-02, -2.38000e-02], - [-5.82100e-01, -9.05700e-02, -1.27100e-01, -7.50500e-02], - [-2.84700e-01, -7.36400e-02, -4.18400e-02, -2.01500e-02], - [-5.62800e-02, 4.46000e-02, 3.36500e-02, 1.62800e-02]]) -# Reaction index: Chemkin #1866; RMG #76926 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), C6H8O(7194); - -# Reaction 1865 -chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.76700e+00, 5.29600e-02, -1.74500e-01, -5.91700e-02], - [ 1.72300e+01, 6.02500e-01, 1.01100e-03, 1.86600e-02], - [-1.44000e-01, 2.99600e-01, -5.01600e-02, -9.44700e-03], - [-2.11700e-01, 1.80300e-01, -3.92500e-03, -6.85600e-03], - [-1.67700e-01, 7.95400e-02, 1.48900e-02, -1.36100e-05], - [-9.64000e-02, 1.83300e-02, 8.69500e-03, 2.19100e-03]]) -# Reaction index: Chemkin #1867; RMG #78152 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), C6H8O(7194); - -# Reaction 1866 -chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.53500e+00, 1.20100e+00, 8.83500e-02, -8.35400e-02], - [ 1.40300e+01, -9.32000e-02, 7.22400e-02, 9.00300e-02], - [-2.39500e-01, 1.79600e-01, -9.00300e-02, 1.35900e-02], - [-3.06300e-01, 2.31100e-01, -2.40900e-02, -1.79600e-02], - [-2.30400e-01, 1.22400e-01, 1.82700e-02, -9.71000e-03], - [-1.15500e-01, 2.76300e-02, 1.60200e-02, 1.41400e-03]]) -# Reaction index: Chemkin #1868; RMG #79330 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(7194); - -# Reaction 1867 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.37800e+01, 1.10300e+00, -4.86100e-01, -8.15500e-02], - [ 2.02300e+01, 5.46700e-01, 1.26700e-01, 3.06300e-02], - [-3.87800e+00, 2.42100e-01, 1.12600e-01, 3.59700e-02], - [-9.75100e-01, -3.01400e-01, -6.77900e-02, -7.64800e-04], - [-2.24300e-01, -2.35600e-01, -5.46100e-02, -1.13700e-02], - [-2.43600e-04, -6.24500e-02, -1.51800e-02, -6.86600e-03]]) -# Reaction index: Chemkin #1869; RMG #80438 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(7194); - -# Reaction 1868 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31700e+01, 2.97000e+00, -4.66600e-01, -9.52800e-02], - [ 1.28200e+01, 3.72100e-01, 1.50800e-01, 1.79300e-02], - [-3.82400e+00, 1.91700e-01, 1.08000e-01, 3.94600e-02], - [-1.04900e+00, -2.82400e-01, -9.61700e-02, 7.85100e-03], - [-2.59900e-01, -2.00300e-01, -8.19500e-02, -7.09400e-03], - [ 1.69500e-03, -3.71600e-02, -2.49400e-02, -1.00900e-02]]) -# Reaction index: Chemkin #1870; RMG #80870 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(7194); - -# Reaction 1869 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.04500e+01, 3.00300e+00, -4.53800e-01, -9.45100e-02], - [ 1.03800e+01, 4.14800e-01, 1.66700e-01, 1.82000e-02], - [-4.06600e+00, 2.10600e-01, 1.14200e-01, 3.87500e-02], - [-1.03300e+00, -2.68700e-01, -9.17300e-02, 7.44300e-03], - [-2.61100e-01, -1.89300e-01, -7.81200e-02, -7.10800e-03], - [-2.55400e-02, -3.40500e-02, -2.30100e-02, -9.24000e-03]]) -# Reaction index: Chemkin #1871; RMG #81371 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(7194); - -# Reaction 1870 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.41900e+01, 2.96200e+00, -4.69500e-01, -9.54300e-02], - [ 1.37400e+01, 3.62100e-01, 1.47200e-01, 1.78900e-02], - [-3.69900e+00, 1.87200e-01, 1.06500e-01, 3.96300e-02], - [-1.02100e+00, -2.85500e-01, -9.72000e-02, 7.92700e-03], - [-2.94900e-01, -2.02700e-01, -8.27900e-02, -7.11100e-03], - [-3.32300e-02, -3.76500e-02, -2.53000e-02, -1.03100e-02]]) -# Reaction index: Chemkin #1872; RMG #96419 -# PDep reaction: PDepNetwork #1276 -# Flux pairs: C6H8O(7194), C6H8O(7508); - -# Reaction 1871 -chebyshev_reaction('C6H8O(7194) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.77300e+01, 1.59600e+00, 2.44100e-02, 1.13800e-01], - [ 2.61100e+01, 1.89500e+00, -1.62900e-02, -1.14400e-01], - [-1.71800e+00, -3.77300e-01, -9.24700e-02, 9.86400e-02], - [-6.62300e-01, -5.21100e-02, 3.51700e-02, 2.59800e-02], - [-1.41800e-01, -1.71000e-02, -7.83200e-02, -6.34200e-02], - [-3.10300e-02, 7.25900e-03, -1.05700e-02, -3.43900e-04]]) -# Reaction index: Chemkin #1873; RMG #96427 -# PDep reaction: PDepNetwork #1276 -# Flux pairs: C6H8O(7194), R1_44(40); C6H8O(7194), C5H5O(1347); - -# Reaction 1872 -chebyshev_reaction('C6H8O(7194) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.52800e+01, 1.90600e+00, -5.30400e-02, -1.95100e-02], - [ 3.35000e+01, 5.31900e-04, 1.70900e-03, 1.93500e-03], - [-1.86200e+00, 1.24300e-01, 6.64000e-02, 2.13900e-02], - [-7.10900e-01, 1.73800e-02, 8.98100e-03, 2.59800e-03], - [-8.01800e-02, -6.28100e-02, -3.01700e-02, -6.69900e-03], - [ 4.21200e-02, -1.98500e-02, -1.00700e-02, -2.81300e-03]]) -# Reaction index: Chemkin #1874; RMG #96428 -# PDep reaction: PDepNetwork #1276 -# Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1786); - -# Reaction 1873 -chebyshev_reaction('C6H8O(7194) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.17900e+01, 1.65700e+00, -1.81500e-01, -5.91500e-02], - [ 2.57400e+01, 2.12200e-01, 1.25600e-01, 5.06800e-02], - [-3.27700e+00, 2.19700e-01, 9.31300e-02, 1.36700e-02], - [-9.58500e-01, -7.59000e-02, -3.41500e-02, -6.08000e-03], - [-2.29200e-01, -9.43400e-02, -2.93800e-02, 4.65500e-03], - [-5.22300e-02, 1.20100e-02, -4.53100e-04, -4.65800e-03]]) -# Reaction index: Chemkin #1875; RMG #96429 -# PDep reaction: PDepNetwork #1276 -# Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1325); - -# Reaction 1874 -chebyshev_reaction('C6H8O(7194) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.50400e+01, 1.78500e+00, -1.20900e-01, -4.43800e-02], - [ 2.77300e+01, 1.76900e-01, 1.04700e-01, 4.22300e-02], - [-2.72600e+00, 1.01500e-01, 4.46100e-02, 7.44000e-03], - [-9.86800e-01, -3.70400e-02, -1.71600e-02, -3.50600e-03], - [-2.63200e-01, -4.51000e-02, -1.61900e-02, 4.62900e-04], - [-2.82100e-02, 1.91100e-03, -3.37100e-03, -4.24500e-03]]) -# Reaction index: Chemkin #1876; RMG #96430 -# PDep reaction: PDepNetwork #1276 -# Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1777); - -# Reaction 1875 -chebyshev_reaction('C6H8O(7194) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.50400e+01, 1.53100e+00, -2.52900e-01, -8.52900e-02], - [ 2.64200e+01, 2.73300e-01, 1.54500e-01, 5.63800e-02], - [-3.52000e+00, 1.67700e-01, 7.01400e-02, 1.20600e-02], - [-1.07200e+00, -1.26600e-01, -5.53900e-02, -8.23800e-03], - [-3.59700e-01, -9.98000e-02, -3.65700e-02, -3.70000e-04], - [-9.77900e-02, -1.02300e-02, -1.11500e-02, -6.01600e-03]]) -# Reaction index: Chemkin #1877; RMG #84072 -# PDep reaction: PDepNetwork #974 -# Flux pairs: C5H6O3(1630), C5H5O4(14916); O2(16), OH_rad(18); - -# Reaction 1876 -chebyshev_reaction('O2(16) + C5H6O3(1630) (+ M) <=> OH_rad(18) + C5H5O4(14916) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.08500e+00, -1.57300e-06, -1.09700e-06, -6.19500e-07], - [ 9.49900e+00, -3.66800e-07, -2.56000e-07, -1.44500e-07], - [ 1.44600e-01, -4.48100e-07, -3.12700e-07, -1.76500e-07], - [ 5.00500e-02, -2.24900e-07, -1.57000e-07, -8.86100e-08], - [ 2.31400e-02, -1.32900e-07, -9.27400e-08, -5.23500e-08], - [ 1.08900e-02, -7.46500e-08, -5.20900e-08, -2.94100e-08]]) -# Reaction index: Chemkin #1878; RMG #95016 -# PDep reaction: PDepNetwork #1237 -# Flux pairs: O2(16), C5H5O4(14916); C5H5O2(16623), C5H5O4(14916); - -# Reaction 1877 -chebyshev_reaction('O2(16) + C5H5O2(16623) (+ M) <=> C5H5O4(14916) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 9.91200e+00, 1.22400e+00, -1.59800e-01, -1.32200e-03], - [-9.49200e-01, 8.42700e-01, 1.06200e-01, -2.96600e-02], - [-3.60800e-01, 7.36200e-03, 7.14500e-02, 2.27700e-02], - [-9.57000e-02, -6.43200e-02, -6.82600e-03, 1.13700e-02], - [-5.15600e-02, -1.29700e-02, -1.00500e-02, -1.73500e-03], - [-2.94300e-02, -6.46900e-04, -2.15500e-03, -1.62800e-03]]) -# Reaction index: Chemkin #1879; RMG #97172 -# PDep reaction: PDepNetwork #1283 -# Flux pairs: C5H5O4(14916), C5H5O4(16667); - -# Reaction 1878 -chebyshev_reaction('C5H5O4(14916) (+ M) <=> C5H5O4(16667) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.09100e+01, 3.96200e+00, -2.58600e-02, -1.39900e-02], - [ 2.39700e+01, 1.97200e-02, 1.30600e-02, 6.63600e-03], - [-1.69300e+00, -5.23300e-03, -3.31800e-03, -1.52300e-03], - [-3.36200e-01, -3.71400e-04, -3.05900e-04, -2.19000e-04], - [-2.60800e-01, 4.30500e-03, 2.93000e-03, 1.57300e-03], - [-1.84500e-01, 2.40200e-03, 1.68400e-03, 9.59100e-04]]) -# Reaction index: Chemkin #1880; RMG #96912 -# PDep reaction: PDepNetwork #1281 -# Flux pairs: O2(16), C8H11O3(15); C8H11O(14), C8H11O3(15); - -# Reaction 1879 -chebyshev_reaction('O2(16) + C8H11O(14) (+ M) <=> C8H11O3(15) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.07200e+01, 1.84100e+00, -9.93000e-02, -4.45600e-02], - [-4.54200e-01, 1.00900e-01, 5.90400e-02, 2.26100e-02], - [-1.22600e-01, -1.51100e-03, 1.76400e-03, 3.38700e-03], - [-1.67500e-01, 3.10500e-02, 1.82500e-02, 7.12700e-03], - [-1.16800e-01, 1.81800e-02, 1.13800e-02, 5.09300e-03], - [-2.89100e-02, -1.20100e-03, -3.64700e-04, 2.39400e-04]]) -# Reaction index: Chemkin #1881; RMG #96946 -# Template reaction: H_Abstraction -# Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2O2(28), hydroperoxyl(17); -# From training reaction 37 used for H2O2;OOC -# Exact match found for rate rule [H2O2;OOC] -# Euclidian distance = 0 -# Multiplied by reaction path degeneracy 2.0 -# family: H_Abstraction - -# Reaction 1880 -reaction('H2O2(28) + NC3H7O2(178) <=> hydroperoxyl(17) + NC3H7O2H(179)', [1.840000e-01, 3.96, 6.63]) -# Reaction index: Chemkin #1882; RMG #96977 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R - -# Reaction 1881 -reaction('OH_rad(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2847)', [9.445080e+09, 0.509, 0.0]) -# Reaction index: Chemkin #1883; RMG #20324 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(3480), C8H12O2(2847); -# Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1882 -reaction('hydroperoxyl(17) + C8H11O2(3480) <=> O2(16) + C8H12O2(2847)', [2.998541e-04, 4.539, 18.834]) -# Reaction index: Chemkin #1884; RMG #20360 -# PDep reaction: PDepNetwork #232 -# Flux pairs: C8H12O2(2847), H_rad(19); C8H12O2(2847), C8H11O2(3480); - -# Reaction 1883 -chebyshev_reaction('C8H12O2(2847) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.31700e+01, 5.49900e-01, -7.75300e-03, 1.96900e-02], - [ 1.87700e+01, 6.56300e-01, -6.57200e-02, 8.47900e-03], - [-7.41100e-01, 3.92200e-01, -1.51600e-02, -2.00200e-02], - [-4.76600e-01, 1.72900e-01, 1.00500e-02, -1.19200e-02], - [-2.96400e-01, 6.02900e-02, 1.62700e-02, -3.19400e-03], - [-1.60500e-01, 7.01400e-03, 1.24900e-02, 1.03000e-03]]) -# Reaction index: Chemkin #1885; RMG #20612 -# PDep reaction: PDepNetwork #233 -# Flux pairs: C8H12O2(2871), H_rad(19); C8H12O2(2871), C8H11O2(3480); - -# Reaction 1884 -chebyshev_reaction('C8H12O2(2871) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.25800e+01, 1.79400e-01, -2.11400e-01, -4.57800e-02], - [ 1.80800e+01, 8.07600e-01, 2.16100e-03, 1.90900e-02], - [-8.14500e-01, 3.84600e-01, -7.95100e-03, -1.15100e-02], - [-5.18000e-01, 2.15800e-01, 3.36100e-02, -7.94200e-03], - [-2.85100e-01, 8.61300e-02, 3.19800e-02, 7.87900e-04], - [-1.49200e-01, 6.71800e-03, 1.40100e-02, 2.49500e-03]]) -# Reaction index: Chemkin #1886; RMG #20840 -# PDep reaction: PDepNetwork #219 -# Flux pairs: C8H12O2(3210), H_rad(19); C8H12O2(3210), C8H11O2(3480); - -# Reaction 1885 -chebyshev_reaction('C8H12O2(3210) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.11600e+01, -6.98200e-01, -3.01000e-01, -5.63300e-02], - [ 1.82100e+01, 8.11500e-01, 2.45600e-01, 1.82200e-02], - [-3.79400e-01, -4.42200e-02, 9.08300e-03, 3.37600e-02], - [-2.74500e-01, 1.36600e-02, -1.64300e-02, 5.18700e-03], - [-1.86400e-01, 4.94800e-02, 2.55500e-03, 9.89900e-04], - [-1.28400e-01, 2.02100e-02, -5.27300e-04, 1.36800e-03]]) -# Reaction index: Chemkin #1887; RMG #21410 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); PB8(20), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - -# Reaction 1886 -reaction('C8H11O2(3480) + PB8(20) <=> 2BF(1) + C8H12O2(2847)', [1.707650e+13, 0.0, 2.354]) -# Reaction index: Chemkin #1888; RMG #21417 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); PB9(21), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1887 -reaction('C8H11O2(3480) + PB9(21) <=> 2BF(1) + C8H12O2(2847)', [3.415300e+13, 0.0, 0.761]) -# Reaction index: Chemkin #1889; RMG #21424 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); PB10(22), 2BF(1); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1888 -reaction('C8H11O2(3480) + PB10(22) <=> 2BF(1) + C8H12O2(2847)', [3.415300e+13, 0.0, 0.876]) -# Reaction index: Chemkin #1890; RMG #21431 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); C8H13O(1335), 2BF(1); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1889 -reaction('C8H11O2(3480) + C8H13O(1335) <=> 2BF(1) + C8H12O2(2847)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1891; RMG #22768 -# PDep reaction: PDepNetwork #238 -# Flux pairs: C8H12O2(3189), H_rad(19); C8H12O2(3189), C8H11O2(3480); - -# Reaction 1890 -chebyshev_reaction('C8H12O2(3189) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.56400e+00, 1.26600e+00, -2.97500e-01, -5.73100e-02], - [ 5.13200e+00, 7.80700e-01, 2.58600e-01, 1.37000e-02], - [-7.19300e-01, -7.19000e-02, 2.44300e-02, 3.18800e-02], - [-3.30300e-01, -1.63300e-02, -6.36200e-03, 4.64800e-03], - [-1.78300e-01, 2.57200e-02, 8.66700e-03, 4.96000e-04], - [-1.18400e-01, 3.58400e-03, 3.34600e-03, 1.21800e-03]]) -# Reaction index: Chemkin #1892; RMG #23048 -# PDep reaction: PDepNetwork #239 -# Flux pairs: C8H12O2(3601), H_rad(19); C8H12O2(3601), C8H11O2(3480); - -# Reaction 1891 -chebyshev_reaction('C8H12O2(3601) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.55300e+00, 1.16600e+00, -3.23900e-01, -5.57800e-02], - [ 9.48000e+00, 8.08800e-01, 2.46200e-01, 1.94500e-03], - [-6.80200e-01, -1.50900e-02, 4.60800e-02, 3.11700e-02], - [-4.02800e-01, -9.74100e-03, 1.92600e-03, 8.84300e-03], - [-2.59400e-01, 1.67800e-02, 6.09600e-03, 1.45100e-03], - [-1.41500e-01, -9.91600e-04, 1.44500e-03, 9.90500e-04]]) -# Reaction index: Chemkin #1893; RMG #24323 -# PDep reaction: PDepNetwork #270 -# Flux pairs: C8H12O2(3525), H_rad(19); C8H12O2(3525), C8H11O2(3480); - -# Reaction 1892 -chebyshev_reaction('C8H12O2(3525) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46000e+01, -1.04800e+00, -3.82100e-01, -3.21500e-02], - [ 1.91200e+01, 1.58300e+00, -5.20200e-02, -3.18400e-02], - [-7.29800e-01, 5.16700e-01, 3.59300e-02, -2.57700e-02], - [-3.47600e-01, 1.36200e-01, 5.02700e-02, 7.87800e-03], - [-1.82000e-01, 3.49800e-02, 2.20300e-02, 9.68500e-03], - [-1.52800e-01, 1.34400e-02, 7.44200e-03, -1.06700e-03]]) -# Reaction index: Chemkin #1894; RMG #25580 -# PDep reaction: PDepNetwork #274 -# Flux pairs: C8H12O2(4192), H_rad(19); C8H12O2(4192), C8H11O2(3480); - -# Reaction 1893 -chebyshev_reaction('C8H12O2(4192) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.74100e+01, -1.72600e+00, -6.07900e-01, -1.15200e-02], - [ 1.87500e+01, 1.90600e+00, 4.19900e-02, -2.09400e-02], - [-9.56100e-01, 2.10300e-01, 3.71600e-02, -2.57000e-03], - [-4.73400e-01, -6.33600e-02, 3.15700e-02, 3.72900e-03], - [-1.85300e-01, -1.57000e-02, 1.23700e-02, 9.33700e-03], - [-1.00300e-01, 2.54700e-02, -4.82200e-03, 3.09600e-03]]) -# Reaction index: Chemkin #1895; RMG #35172 -# Template reaction: H_Abstraction -# Flux pairs: hydroperoxyl(17), H2O2(28); C8H12O2(2847), C8H11O2(3480); -# Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1894 -reaction('hydroperoxyl(17) + C8H12O2(2847) <=> H2O2(28) + C8H11O2(3480)', [4.486829e+03, 2.72, 5.911]) -# Reaction index: Chemkin #1896; RMG #35564 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_3(8), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1895 -reaction('2BF_radical_3(8) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847)', [3.415300e+13, 0.0, 6.018]) -# Reaction index: Chemkin #1897; RMG #35571 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1422); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1896 -reaction('2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.118]) -# Reaction index: Chemkin #1898; RMG #35975 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_0(2), C8H10O(1374); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1897 -reaction('2BF_radical_0(2) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.73]) -# Reaction index: Chemkin #1899; RMG #35979 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1374); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1898 -reaction('2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847)', [2.169000e+13, 0.0, 11.717]) -# Reaction index: Chemkin #1900; RMG #42656 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2847); -# Estimated from node Root_Ext-1R!H-R - -# Reaction 1899 -reaction('C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2847) + C8H12O2(2847)', [9.445080e+09, 0.509, 0.0]) -# Reaction index: Chemkin #1901; RMG #48930 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); C2H5(127), C2H4(103); -# Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C -# Multiplied by reaction path degeneracy 3.0 - -# Reaction 1900 -reaction('C2H5(127) + C8H11O2(3480) <=> C2H4(103) + C8H12O2(2847)', [7.230000e+13, 0.0, 3.158]) -# Reaction index: Chemkin #1902; RMG #49034 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1901 -reaction('2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.92]) -# Reaction index: Chemkin #1903; RMG #49035 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1397); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1902 -reaction('2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.634]) -# Reaction index: Chemkin #1904; RMG #51808 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); NC3H7(175), C3H6(177); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1903 -reaction('NC3H7(175) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847)', [3.415300e+13, 0.0, 2.594]) -# Reaction index: Chemkin #1905; RMG #51815 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C8H12O2(2847); IC3H7(176), C3H6(177); -# Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -# Multiplied by reaction path degeneracy 6.0 - -# Reaction 1904 -reaction('IC3H7(176) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847)', [4.338000e+13, 0.0, 11.568]) -# Reaction index: Chemkin #1906; RMG #57367 -# PDep reaction: PDepNetwork #760 -# Flux pairs: C7H12O(3335), C8H11O2(3480); CO(108), H_rad(19); - -# Reaction 1905 -chebyshev_reaction('CO(108) + C7H12O(3335) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.50600e+01, -2.03200e+00, -1.46600e-01, -4.69700e-02], - [ 2.62400e+01, 5.14800e-01, 7.40000e-02, 5.38600e-02], - [ 9.17200e-04, 1.96500e-01, -5.64800e-02, -2.99900e-03], - [-4.75400e-01, 1.77400e-01, -1.17600e-02, -2.51300e-03], - [-2.52800e-01, 1.08200e-01, 2.40000e-03, -2.88700e-03], - [-5.13500e-02, 4.85300e-02, 2.02700e-03, -4.56400e-03]]) -# Reaction index: Chemkin #1907; RMG #62480 -# PDep reaction: PDepNetwork #798 -# Flux pairs: C8H10O(1422), C8H11O2(3480); H2O(27), H_rad(19); - -# Reaction 1906 -chebyshev_reaction('H2O(27) + C8H10O(1422) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.73100e+01, -1.21300e+00, -3.85500e-01, -6.09600e-02], - [ 2.23800e+01, 1.09700e+00, 2.24000e-01, -8.55200e-03], - [-2.53900e-01, -3.16600e-02, 4.45500e-02, 9.73600e-03], - [-4.04600e-01, -7.18300e-02, 1.28200e-02, 2.23100e-02], - [-2.30200e-01, 7.84700e-03, -1.65200e-03, 6.94900e-03], - [-1.06100e-01, 3.35400e-02, 2.93600e-03, -4.44900e-03]]) -# Reaction index: Chemkin #1908; RMG #66603 -# Template reaction: Disproportionation -# Flux pairs: C8H11O2(3480), C7H12O(3335); C7H13O(10279), C8H12O2(2847); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1907 -reaction('C7H13O(10279) + C8H11O2(3480) <=> C7H12O(3335) + C8H12O2(2847)', [1.810000e+13, 0.0, 5.258]) -# Reaction index: Chemkin #1909; RMG #90874 -# PDep reaction: PDepNetwork #1175 -# Flux pairs: C8H12O2(3499), H_rad(19); C8H12O2(3499), C8H11O2(3480); - -# Reaction 1908 -chebyshev_reaction('C8H12O2(3499) (+ M) <=> H_rad(19) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.83200e+01, -5.23700e-01, -3.74000e-01, -4.71300e-02], - [ 1.93800e+01, 1.15000e+00, 1.29000e-01, 2.84800e-02], - [-5.49500e-01, 1.73900e-01, -5.06800e-02, 3.45700e-02], - [-3.66500e-01, 9.62200e-02, -2.74000e-02, -2.23000e-03], - [-2.03400e-01, 4.85000e-02, 1.86500e-02, -8.21000e-03], - [-1.20500e-01, -6.74200e-03, 1.91200e-02, -3.59200e-03]]) -# Reaction index: Chemkin #1910; RMG #96914 -# PDep reaction: PDepNetwork #1281 -# Flux pairs: C8H11O(14), C8H11O2(3480); O2(16), O(26); - -# Reaction 1909 -chebyshev_reaction('O2(16) + C8H11O(14) (+ M) <=> O(26) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.26100e+01, -1.51800e-01, -9.49200e-02, -4.28700e-02], - [ 4.11600e-02, 1.03700e-01, 6.09700e-02, 2.36200e-02], - [-7.93000e-03, -4.34400e-03, 9.61500e-05, 2.75700e-03], - [ 1.49300e-02, 2.73800e-02, 1.61800e-02, 6.42100e-03], - [ 8.84700e-03, 1.59900e-02, 1.01600e-02, 4.69000e-03], - [-1.15300e-03, -1.51000e-03, -5.88300e-04, 1.10500e-04]]) -# Reaction index: Chemkin #1911; RMG #96928 -# PDep reaction: PDepNetwork #1282 -# Flux pairs: C8H11O3(15), O(26); C8H11O3(15), C8H11O2(3480); - -# Reaction 1910 -chebyshev_reaction('C8H11O3(15) (+ M) <=> O(26) + C8H11O2(3480) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.34000e+00, 9.03300e-01, -1.46800e-01, -2.09400e-04], - [ 2.88900e+00, 9.38500e-01, -1.04500e-02, -3.86000e-02], - [-3.76400e-01, 1.70000e-01, 9.45200e-02, -1.94800e-03], - [-1.38800e-01, -1.17800e-02, 4.26500e-02, 1.63600e-02], - [-6.90300e-02, -1.00700e-02, 7.80400e-03, 9.06200e-03], - [-2.38900e-02, -1.20600e-02, -1.97300e-03, 3.34300e-03]]) -# Reaction index: Chemkin #1912; RMG #97322 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_2(6), 2BF(1); -# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1911 -reaction('2BF_radical_2(6) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) -# Reaction index: Chemkin #1913; RMG #97323 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_1(4), 2BF(1); -# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1912 -reaction('2BF_radical_1(4) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) -# Reaction index: Chemkin #1914; RMG #97324 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_3(8), 2BF(1); -# Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1913 -reaction('2BF_radical_3(8) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [7.856017e-11, 6.375, -0.46]) -# Reaction index: Chemkin #1915; RMG #97325 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_0(2), 2BF(1); -# Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 1914 -reaction('2BF_radical_0(2) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [6.500000e-03, 4.245, 7.2]) -# Reaction index: Chemkin #1916; RMG #97326 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(10), 2BF(1); -# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -# Euclidian distance = 2.8284271247461903 -# family: H_Abstraction - -# Reaction 1915 -reaction('C8H11O(10) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1917; RMG #97327 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(12), 2BF(1); -# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -# Euclidian distance = 2.8284271247461903 -# family: H_Abstraction - -# Reaction 1916 -reaction('C8H11O(12) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1918; RMG #97328 -# Template reaction: H_Abstraction -# Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(14), 2BF(1); -# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1917 -reaction('C8H11O(14) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1919; RMG #98009 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H - -# Reaction 1918 -reaction('H_rad(19) + C8H13O2(2658) <=> H2(23) + C8H12O2(2847)', [9.040000e+11, 0.0, 0.0]) -# Reaction index: Chemkin #1920; RMG #98231 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2871); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1919 -reaction('C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2871) + C8H12O2(2847)', [3.415300e+13, 0.0, 4.373]) -# Reaction index: Chemkin #1921; RMG #98723 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2658), C8H12O2(2871); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1920 -reaction('OH_rad(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2871)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1922; RMG #100963 -# PDep reaction: PDepNetwork #1284 -# Flux pairs: C8H11O2(3480), O(26); C8H11O2(3480), C8H11O(14); - -# Reaction 1921 -chebyshev_reaction('C8H11O2(3480) (+ M) <=> O(26) + C8H11O(14) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.58700e+01, 1.98200e+00, -1.16700e-02, -5.63700e-03], - [ 5.15300e+01, -3.20700e-02, -2.05700e-02, -9.85300e-03], - [ 3.54500e-02, -2.15800e-02, -1.36400e-02, -6.33500e-03], - [-1.43300e-01, -9.52200e-03, -5.74600e-03, -2.39300e-03], - [-1.37000e-01, -1.46300e-04, 2.90400e-04, 5.14500e-04], - [-1.18000e-01, 4.76000e-03, 3.32700e-03, 1.85300e-03]]) -# Reaction index: Chemkin #1923; RMG #11584 -# PDep reaction: PDepNetwork #101 -# Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); - -# Reaction 1922 -chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> C6H7O3(1957) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.08600e+01, 1.43200e+00, -1.38500e-01, -8.65600e-03], - [-1.58800e+00, 6.54400e-01, 1.30600e-01, -5.11100e-03], - [-3.01700e-01, -3.94200e-02, 2.29400e-02, 1.34800e-02], - [ 6.24400e-03, -4.54400e-02, -1.37500e-02, 1.28900e-04], - [-1.17800e-02, -3.91300e-03, -3.18200e-03, -8.74500e-04], - [-3.55700e-02, 5.33400e-05, 5.06900e-04, 3.39400e-04]], - options='duplicate') -# Reaction index: Chemkin #1924; RMG #20565 -# PDep reaction: PDepNetwork #102 -# Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); - -# Reaction 1923 -chebyshev_reaction('O2(16) + C6H7O(1786) (+ M) <=> C6H7O3(1957) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.29900e+01, -1.33400e-02, -8.73300e-03, -4.42600e-03], - [ 2.16500e+01, 3.79400e-03, 1.89000e-03, 4.33200e-04], - [-1.23000e+00, 1.21500e-03, 1.17100e-03, 9.10800e-04], - [-3.34400e-01, 2.28400e-03, 1.40700e-03, 6.44000e-04], - [-1.27400e-01, -2.29900e-04, -1.17100e-04, -3.59100e-05], - [-4.92100e-02, -6.55200e-04, -4.44700e-04, -2.36700e-04]], - options='duplicate') -# Reaction index: Chemkin #1925; RMG #89403 -# PDep reaction: PDepNetwork #318 -# Flux pairs: hydroperoxyl(17), C6H7O3(1957); C6H6O(1445), C6H7O3(1957); - -# Reaction 1924 -chebyshev_reaction('hydroperoxyl(17) + C6H6O(1445) (+ M) <=> C6H7O3(1957) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.15000e+01, 1.63000e+00, -2.04400e-01, -6.86200e-02], - [ 1.14400e+01, 1.21200e-01, 6.07300e-02, 1.44700e-02], - [ 9.44400e-01, 5.71200e-02, 3.14500e-02, 9.98700e-03], - [ 2.01500e-01, 7.74600e-02, 3.72900e-02, 7.58700e-03], - [-6.73400e-02, 3.73500e-02, 1.91800e-02, 5.07800e-03], - [-9.28600e-02, -6.35000e-04, 1.69500e-03, 2.38200e-03]]) -# Reaction index: Chemkin #1926; RMG #70750 -# PDep reaction: PDepNetwork #918 -# Flux pairs: O2(16), C7H8O3(13179); C7H8O(7420), C7H8O3(13179); - -# Reaction 1925 -chebyshev_reaction('O2(16) + C7H8O(7420) (+ M) <=> C7H8O3(13179) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.88600e-02, 2.00000e+00, -1.80900e-05, -1.02100e-05], - [ 7.13800e+00, -2.11700e-06, -1.47700e-06, -8.33400e-07], - [-2.32500e-01, 1.69000e-05, 1.17900e-05, 6.65600e-06], - [-1.67400e-01, 1.26000e-05, 8.79300e-06, 4.96300e-06], - [-2.92500e-02, 2.04200e-07, 1.42400e-07, 8.03300e-08], - [ 2.27600e-02, -5.11800e-06, -3.57100e-06, -2.01600e-06]]) -# Reaction index: Chemkin #1927; RMG #82742 -# PDep reaction: PDepNetwork #1019 -# Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(14585); - -# Reaction 1926 -chebyshev_reaction('C5H5O2(3323) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.28600e+00, -5.52900e-01, -4.40400e-01, -6.18100e-02], - [ 6.30900e+00, 1.56800e+00, -2.07400e-02, -5.14600e-02], - [-2.64300e-01, 3.28800e-01, 9.41600e-02, 1.62300e-02], - [-2.93600e-01, 1.65000e-02, 3.51400e-02, 1.48500e-02], - [-1.82600e-01, -8.09200e-03, 1.45700e-02, 1.95400e-04], - [-8.26100e-02, -4.69100e-03, 8.49400e-03, -5.64700e-04]]) -# Reaction index: Chemkin #1928; RMG #82977 -# PDep reaction: PDepNetwork #1023 -# Flux pairs: C5H5O2(14491), CO(108); C5H5O2(14491), C4H5O(14585); - -# Reaction 1927 -chebyshev_reaction('C5H5O2(14491) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.63300e+00, 4.50900e-01, -6.29100e-02, 1.56500e-03], - [ 1.57500e+01, 7.21900e-01, -7.44300e-02, -6.41200e-03], - [-6.86800e-01, 3.77300e-01, -3.65300e-04, -1.12200e-02], - [-2.92600e-01, 1.14200e-01, 2.63500e-02, -4.09800e-03], - [-9.36300e-02, -7.90800e-04, 1.63400e-02, 2.44300e-03], - [-1.46100e-02, -2.15200e-02, 2.29500e-03, 2.78400e-03]]) -# Reaction index: Chemkin #1929; RMG #84022 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(14585); - -# Reaction 1928 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.95800e+00, 3.46800e-01, -2.06100e-01, -4.97200e-02], - [ 4.42900e+00, 8.83700e-01, -4.33500e-02, 6.94600e-03], - [-5.20400e-01, 4.03000e-01, 4.91200e-02, -2.15900e-03], - [-3.40900e-01, 7.66900e-02, 4.73200e-02, 1.60400e-03], - [-1.49200e-01, -2.86900e-02, 1.46300e-02, 3.97000e-03], - [-4.44100e-02, -2.78700e-02, -2.30800e-03, 1.69500e-03]]) -# Reaction index: Chemkin #1930; RMG #89626 -# PDep reaction: PDepNetwork #1170 -# Flux pairs: C5H5O2(14579), CO(108); C5H5O2(14579), C4H5O(14585); - -# Reaction 1929 -chebyshev_reaction('C5H5O2(14579) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.23000e+00, 4.00400e-01, -1.06300e-01, -8.17100e-03], - [ 1.53600e+01, 6.90100e-01, -9.10500e-02, -5.44400e-03], - [-5.62500e-01, 3.63300e-01, 1.57200e-04, -1.12600e-02], - [-2.91900e-01, 9.79300e-02, 2.49900e-02, -8.25100e-03], - [-1.04400e-01, -1.43600e-02, 1.49800e-02, -1.00900e-03], - [-2.11800e-02, -2.88400e-02, 1.82300e-03, 1.65300e-03]]) -# Reaction index: Chemkin #1931; RMG #94296 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(14585); - -# Reaction 1930 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.75200e+00, -8.53900e-01, -3.91300e-01, -6.44700e-02], - [ 4.29400e+00, 1.70500e+00, 1.34000e-01, 1.11000e-02], - [-4.91600e-01, 4.06500e-01, 1.25200e-01, 1.23500e-02], - [-3.96500e-01, 7.05000e-02, 3.73200e-02, 3.62900e-03], - [-1.28700e-01, 8.78600e-03, 5.44600e-04, -1.75900e-03], - [-2.10200e-02, -5.29900e-03, -9.11900e-03, -1.15300e-03]]) -# Reaction index: Chemkin #1932; RMG #94858 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(14585); - -# Reaction 1931 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.91400e-01, -1.74800e+00, -7.03300e-01, -1.18700e-01], - [ 8.67300e+00, 1.78800e+00, 9.61500e-02, -1.56600e-02], - [-4.13500e-01, 2.26400e-01, 7.55800e-02, 3.18000e-02], - [-2.66800e-01, -1.71700e-02, 1.68200e-02, 9.09100e-03], - [-1.08500e-01, -6.17800e-03, 5.48900e-03, 1.81000e-04], - [-5.69500e-02, 7.13200e-03, 1.49500e-03, 1.18600e-04]]) -# Reaction index: Chemkin #1933; RMG #102287 -# PDep reaction: PDepNetwork #1321 -# Flux pairs: C4H5O(14585), hcch(101); C4H5O(14585), CH3CO(104); - -# Reaction 1932 -chebyshev_reaction('C4H5O(14585) (+ M) <=> hcch(101) + CH3CO(104) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.32100e-01, 1.32900e+00, -1.73500e-01, -6.42200e-02], - [ 9.05900e+00, 1.55800e-01, 1.19600e-01, 1.94500e-02], - [-1.43000e-01, 3.88700e-02, -2.51000e-02, 3.69500e-02], - [-1.35800e-01, 8.04200e-02, -2.33400e-02, 3.83200e-03], - [-1.12100e-01, 6.44300e-02, 7.87400e-03, -8.69400e-03], - [-6.63400e-02, 2.51500e-02, 1.56900e-02, -4.59200e-03]]) -# Reaction index: Chemkin #1934; RMG #57120 -# PDep reaction: PDepNetwork #743 -# Flux pairs: C7H12O(3335), NC3H7(175); C7H12O(3335), C4H5O(10382); - -# Reaction 1933 -chebyshev_reaction('C7H12O(3335) (+ M) <=> NC3H7(175) + C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.46900e+01, 1.47400e-01, -3.09300e-02, 1.52300e-03], - [ 2.30000e+01, 2.75500e-01, -5.54700e-02, 1.89900e-03], - [-3.50300e-01, 2.24500e-01, -3.92700e-02, -7.26100e-04], - [-2.01200e-01, 1.58700e-01, -2.01600e-02, -3.10700e-03], - [-1.22400e-01, 9.64400e-02, -4.81500e-03, -3.92300e-03], - [-7.13400e-02, 4.95200e-02, 3.54700e-03, -3.05800e-03]]) -# Reaction index: Chemkin #1935; RMG #82457 -# PDep reaction: PDepNetwork #1019 -# Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(10382); - -# Reaction 1934 -chebyshev_reaction('C5H5O2(3323) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.52000e+01, 1.90700e+00, -5.44500e-02, -2.18800e-02], - [ 2.10600e+01, 2.53500e-02, 1.64300e-02, 8.29000e-03], - [-1.09400e-01, 8.25800e-03, 2.30600e-03, -1.50100e-03], - [-1.50400e-01, 1.60400e-02, 8.73700e-03, 2.69600e-03], - [-1.54100e-01, 1.01900e-02, 6.41600e-03, 2.92100e-03], - [-1.00200e-01, 2.86300e-03, 1.98200e-03, 1.09500e-03]]) -# Reaction index: Chemkin #1936; RMG #106072 -# PDep reaction: PDepNetwork #1498 -# Flux pairs: CO(108), C5H5O2(14491); C4H5O(10382), C5H5O2(14491); - -# Reaction 1935 -chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> C5H5O2(14491) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.27500e+01, 1.73300e+00, -1.64600e-01, -7.30500e-02], - [ 2.21200e+01, 2.43200e-01, 1.41000e-01, 5.36800e-02], - [-2.79100e-01, -2.44400e-02, -8.66900e-03, 2.02700e-03], - [-3.50900e-02, -1.48000e-02, -9.56600e-03, -4.32600e-03], - [ 2.51500e-02, 1.99600e-03, 5.77600e-04, -4.03900e-04], - [ 1.66900e-02, 3.45400e-03, 2.15500e-03, 9.15900e-04]]) -# Reaction index: Chemkin #1937; RMG #83976 -# PDep reaction: PDepNetwork #1079 -# Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(10382); - -# Reaction 1936 -chebyshev_reaction('C5H5O2(14481) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54300e+01, 1.91500e+00, -5.72100e-02, -3.04000e-02], - [ 2.04600e+01, 4.87600e-02, 3.24000e-02, 1.65900e-02], - [-2.59400e-01, -3.42600e-03, -1.90500e-03, -5.77100e-04], - [-1.43500e-01, 4.01900e-03, 2.63100e-03, 1.30800e-03], - [-7.80700e-02, 5.28400e-03, 3.54800e-03, 1.85400e-03], - [-4.92800e-02, 2.18700e-03, 1.48400e-03, 7.93900e-04]]) -# Reaction index: Chemkin #1938; RMG #106074 -# PDep reaction: PDepNetwork #1498 -# Flux pairs: CO(108), C5H5O2(14579); C4H5O(10382), C5H5O2(14579); - -# Reaction 1937 -chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> C5H5O2(14579) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.49200e+01, 1.73200e+00, -1.65500e-01, -7.35900e-02], - [ 2.26600e+01, 2.39700e-01, 1.38700e-01, 5.24500e-02], - [-9.96600e-02, -2.78000e-02, -1.09500e-02, 8.01700e-04], - [-7.45700e-03, -1.76200e-02, -1.14900e-02, -5.37100e-03], - [ 1.77700e-02, -2.58700e-04, -9.58600e-04, -1.23200e-03], - [ 7.63400e-03, 1.71000e-03, 9.71700e-04, 2.83900e-04]]) -# Reaction index: Chemkin #1939; RMG #94248 -# PDep reaction: PDepNetwork #1225 -# Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(10382); - -# Reaction 1938 -chebyshev_reaction('C5H5O2(1649) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.33400e+01, 1.92700e+00, -4.76400e-02, -2.38000e-02], - [ 1.83500e+01, 1.42700e-02, 1.09900e-02, 6.77300e-03], - [-4.31000e-01, 1.59500e-03, 1.66600e-03, 1.31200e-03], - [-3.70700e-01, 2.26000e-02, 1.42400e-02, 6.49700e-03], - [-1.26200e-01, 1.40800e-02, 8.65300e-03, 3.77900e-03], - [-1.58000e-02, -1.26400e-03, -9.88300e-04, -5.99600e-04]]) -# Reaction index: Chemkin #1940; RMG #94810 -# PDep reaction: PDepNetwork #1236 -# Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(10382); - -# Reaction 1939 -chebyshev_reaction('C5H5O2(16623) (+ M) <=> CO(108) + C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.86900e+01, 1.69200e+00, -1.84600e-01, -7.71300e-02], - [ 2.26900e+01, -5.37700e-02, -2.11200e-02, 1.11500e-03], - [-3.65800e-01, -7.28600e-02, -3.78500e-02, -1.05200e-02], - [-2.50900e-01, -8.64800e-03, -1.18400e-03, 2.74200e-03], - [-1.15400e-01, 7.48400e-03, 7.22700e-03, 5.14700e-03], - [-5.89800e-02, 2.16500e-03, 2.50200e-03, 1.92100e-03]]) -# Reaction index: Chemkin #1941; RMG #102300 -# PDep reaction: PDepNetwork #1321 -# Flux pairs: C4H5O(14585), C4H5O(10382); - -# Reaction 1940 -chebyshev_reaction('C4H5O(14585) (+ M) <=> C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.20900e+00, 7.33900e-01, -1.59000e-01, 5.36800e-03], - [ 3.26500e+00, 9.00700e-01, -1.04900e-01, -3.05600e-02], - [-2.07700e-01, 3.12600e-01, 2.36000e-02, -1.63500e-02], - [-1.14800e-01, 9.30800e-02, 2.16200e-02, 3.32400e-03], - [-7.82600e-02, 5.01600e-02, 5.08400e-03, 3.89900e-03], - [-5.65400e-02, 3.36500e-02, 2.86500e-03, 4.91900e-04]]) -# Reaction index: Chemkin #1942; RMG #102503 -# PDep reaction: PDepNetwork #1332 -# Flux pairs: C4H5O(10382), hcch(101); C4H5O(10382), CH3CO(104); - -# Reaction 1941 -chebyshev_reaction('C4H5O(10382) (+ M) <=> hcch(101) + CH3CO(104) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.00300e+00, -2.06600e-01, -2.94700e-01, -4.34700e-02], - [ 1.43800e+01, 7.31700e-01, 9.55900e-03, 1.00500e-02], - [-3.26200e-01, 2.49900e-01, -2.79800e-02, 9.75200e-03], - [-1.58100e-01, 1.05600e-01, 1.72100e-03, -7.02600e-03], - [-4.49900e-02, 4.29100e-02, 1.98300e-02, -4.42500e-03], - [-8.53400e-03, 1.18000e-02, 1.39100e-02, 1.20300e-03]]) -# Reaction index: Chemkin #1943; RMG #102598 -# PDep reaction: PDepNetwork #1333 -# Flux pairs: O2(16), C4H5O3(17401); C4H5O(10382), C4H5O3(17401); - -# Reaction 1942 -chebyshev_reaction('O2(16) + C4H5O(10382) (+ M) <=> C4H5O3(17401) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.11400e+01, 9.78000e-01, -1.46700e-01, -5.88700e-04], - [-1.19100e+00, 8.53100e-01, 2.97600e-02, -3.05700e-02], - [-4.56200e-01, 1.68300e-01, 7.22900e-02, 4.75700e-03], - [-1.83400e-01, 2.20200e-02, 2.53500e-02, 9.42500e-03], - [-6.37100e-02, -1.52100e-02, 7.29700e-03, 4.65100e-03], - [-5.06200e-03, -2.44900e-02, -1.27200e-03, 2.32600e-03]]) -# Reaction index: Chemkin #1944; RMG #103954 -# PDep reaction: PDepNetwork #1371 -# Flux pairs: C2H4(103), C4H5-N(188); hcch(101), H_rad(19); - -# Reaction 1943 -chebyshev_reaction('hcch(101) + C2H4(103) (+ M) <=> H_rad(19) + C4H5-N(188) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.95600e+01, -2.97700e-01, -1.66000e-01, -5.75100e-02], - [ 2.41800e+01, 2.22500e-01, 1.11700e-01, 2.69500e-02], - [ 2.73400e-01, 4.39700e-02, 3.01000e-02, 1.50100e-02], - [ 2.32400e-02, 4.39700e-03, 5.13700e-03, 4.50800e-03], - [-2.14700e-02, -2.27700e-03, -6.88300e-04, 5.01900e-04], - [-1.77700e-02, -2.02400e-03, -1.19000e-03, -4.05700e-04]]) -# Reaction index: Chemkin #1945; RMG #103986 -# PDep reaction: PDepNetwork #1393 -# Flux pairs: C6H8O(1809), C6H8O(1955); CO(108), CO(108); - -# Reaction 1944 -chebyshev_reaction('CO(108) + C6H8O(1809) (+ M) <=> CO(108) + C6H8O(1955) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.33000e+01, -9.78000e-02, -5.87000e-02, -2.46200e-02], - [ 5.05400e+01, 7.89100e-02, 4.16500e-02, 1.18000e-02], - [ 4.68300e-01, -3.28000e-02, -1.74400e-02, -5.15400e-03], - [ 9.87200e-02, 2.28700e-03, 1.35000e-03, 5.90300e-04], - [ 1.82500e-02, 4.42100e-03, 2.36800e-03, 7.17800e-04], - [-5.68000e-04, 2.16500e-03, 1.44100e-03, 7.09200e-04]]) -# Reaction index: Chemkin #1946; RMG #72024 -# PDep reaction: PDepNetwork #922 -# Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(13282); - -# Reaction 1945 -chebyshev_reaction('C8H11O(7414) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.99300e+00, -1.03200e+00, -2.78400e-01, 4.30700e-02], - [ 1.17100e+01, 1.14600e+00, -1.63000e-01, -4.01500e-02], - [-3.37000e-01, 5.66700e-01, 1.22500e-02, -4.13300e-02], - [-2.47500e-01, 3.02300e-01, 3.27700e-02, -1.79700e-02], - [-1.14800e-01, 1.52700e-01, 2.80500e-02, -6.75100e-03], - [-6.25200e-02, 5.20400e-02, 2.28200e-02, -5.16000e-04]]) -# Reaction index: Chemkin #1947; RMG #72130 -# PDep reaction: PDepNetwork #29 -# Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(13282); - -# Reaction 1946 -chebyshev_reaction('2BF_radical_0(2) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.53900e+01, -3.23000e+00, -1.39100e+00, -8.53400e-02], - [ 1.79400e+01, 2.87300e+00, 3.76900e-01, -1.03100e-01], - [-6.10600e-01, 7.12700e-01, 2.49900e-01, -8.49400e-03], - [-3.12700e-01, 4.04000e-01, 1.06500e-01, -2.14700e-03], - [-1.01200e-01, 1.33500e-01, 4.01100e-02, 2.88300e-03], - [-8.20300e-02, -3.36000e-02, 1.47500e-02, 6.93800e-03]]) -# Reaction index: Chemkin #1948; RMG #72163 -# PDep reaction: PDepNetwork #30 -# Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(13282); - -# Reaction 1947 -chebyshev_reaction('2BF_radical_1(4) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.65800e+01, -3.18700e+00, -1.28000e+00, -8.96700e-02], - [ 1.75400e+01, 2.99700e+00, 3.68700e-01, -9.11000e-02], - [-5.26600e-01, 6.33300e-01, 2.02800e-01, -2.47000e-03], - [-2.39700e-01, 3.80900e-01, 9.68900e-02, -8.52600e-04], - [-1.39000e-01, 1.70400e-01, 4.55000e-02, 2.89300e-03], - [-1.20400e-01, -8.99000e-03, 1.68500e-02, 4.76900e-03]]) -# Reaction index: Chemkin #1949; RMG #72196 -# PDep reaction: PDepNetwork #31 -# Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(13282); - -# Reaction 1948 -chebyshev_reaction('2BF_radical_2(6) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.47800e+01, -3.95500e+00, -9.83900e-01, -1.17400e-02], - [ 1.71500e+01, 2.96500e+00, 1.07200e-01, -8.79700e-02], - [-6.87100e-01, 8.33700e-01, 1.33100e-01, -1.66800e-02], - [-3.10700e-01, 4.35800e-01, 6.24800e-02, 9.93300e-04], - [-1.19400e-01, 1.89100e-01, 2.91600e-02, -6.59600e-03], - [-9.54700e-02, 8.29100e-03, 1.82100e-02, -4.94700e-03]]) -# Reaction index: Chemkin #1950; RMG #72229 -# PDep reaction: PDepNetwork #32 -# Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(13282); - -# Reaction 1949 -chebyshev_reaction('2BF_radical_3(8) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.05400e+01, -4.05900e+00, -1.15700e+00, -6.40800e-02], - [ 2.22800e+01, 3.31500e+00, 1.74700e-01, -8.78200e-02], - [-6.19100e-01, 7.75800e-01, 2.04100e-01, -1.11600e-02], - [-1.72700e-01, 3.10800e-01, 1.05100e-01, 2.66900e-03], - [-3.94300e-02, 1.17300e-01, 2.52200e-02, 5.59600e-03], - [-9.32400e-02, 5.25400e-03, -8.27300e-04, 3.40600e-03]]) -# Reaction index: Chemkin #1951; RMG #72262 -# PDep reaction: PDepNetwork #33 -# Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(13282); - -# Reaction 1950 -chebyshev_reaction('C8H11O(10) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.53400e+00, -2.37800e+00, -1.19700e+00, -1.14600e-01], - [ 1.21300e+01, 2.64100e+00, 3.35900e-01, -8.49500e-02], - [-6.04100e-01, 5.46600e-01, 2.39200e-01, 8.91100e-03], - [-2.30700e-01, 2.98200e-01, 1.03500e-01, 7.33200e-03], - [-2.03300e-02, 1.17200e-01, 3.81600e-02, 2.35200e-03], - [-5.93000e-02, -1.89600e-02, 1.36800e-02, 5.44700e-03]]) -# Reaction index: Chemkin #1952; RMG #72295 -# PDep reaction: PDepNetwork #34 -# Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(13282); - -# Reaction 1951 -chebyshev_reaction('C8H11O(12) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.82000e+00, -2.19700e+00, -1.29100e+00, -1.44000e-01], - [ 1.05800e+01, 2.43300e+00, 4.28100e-01, -6.95000e-02], - [-2.32500e-01, 4.10400e-01, 1.65700e-01, 2.81600e-03], - [-1.53000e-01, 3.09900e-01, 1.05200e-01, 5.06800e-03], - [-1.58200e-01, 1.47300e-01, 5.66200e-02, 6.93900e-03], - [-1.35500e-01, -5.08100e-03, 1.64900e-02, 6.14500e-03]]) -# Reaction index: Chemkin #1953; RMG #72328 -# PDep reaction: PDepNetwork #35 -# Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(13282); - -# Reaction 1952 -chebyshev_reaction('C8H11O(14) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.67500e+00, -3.13800e+00, -1.18100e+00, -2.67900e-02], - [ 1.05400e+01, 2.71700e+00, 2.04400e-01, -1.18500e-01], - [-5.35200e-01, 7.13900e-01, 2.04200e-01, -2.97800e-02], - [-2.85100e-01, 3.81700e-01, 9.64000e-02, -5.88000e-03], - [-1.61900e-01, 1.42300e-01, 4.09800e-02, 2.53900e-03], - [-1.16200e-01, -1.38000e-02, 1.93100e-02, 6.24800e-03]]) -# Reaction index: Chemkin #1954; RMG #72361 -# PDep reaction: PDepNetwork #124 -# Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(13282); - -# Reaction 1953 -chebyshev_reaction('C8H11O(1442) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.56900e+01, -4.24900e+00, -1.08100e+00, -7.53400e-03], - [ 1.79000e+01, 3.10100e+00, 1.48500e-01, -1.01900e-01], - [-5.25000e-01, 8.64200e-01, 1.42100e-01, -1.82100e-02], - [-2.87900e-01, 4.58400e-01, 6.45800e-02, -2.71400e-03], - [-1.60900e-01, 1.93400e-01, 3.19200e-02, -4.08500e-03], - [-1.30700e-01, 6.79100e-03, 1.95900e-02, -2.17200e-03]]) -# Reaction index: Chemkin #1955; RMG #72394 -# PDep reaction: PDepNetwork #125 -# Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(13282); - -# Reaction 1954 -chebyshev_reaction('C8H11O(1433) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.44600e+01, -4.44000e+00, -1.22700e+00, -6.70900e-02], - [ 1.66600e+01, 3.19500e+00, 1.91000e-01, -8.92200e-02], - [-6.95100e-01, 9.04800e-01, 1.68200e-01, -1.09600e-02], - [-2.59600e-01, 4.85800e-01, 8.34700e-02, 1.60400e-03], - [-9.61500e-02, 1.85400e-01, 3.25200e-02, -3.58600e-03], - [-1.02400e-01, -9.34400e-03, 1.46600e-02, -2.70300e-03]]) -# Reaction index: Chemkin #1956; RMG #72427 -# PDep reaction: PDepNetwork #139 -# Flux pairs: C5H5O(1326), C7H8O(13282); C3H6(177), R1_44(40); - -# Reaction 1955 -chebyshev_reaction('C3H6(177) + C5H5O(1326) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.54500e+01, -4.68100e+00, -1.18000e+00, -9.63800e-02], - [ 1.58100e+01, 3.02200e+00, 3.97500e-01, -7.52900e-02], - [-3.91800e-01, 5.34000e-01, 1.97800e-01, -6.27500e-03], - [-9.38000e-02, 3.08600e-01, 1.00200e-01, 4.12600e-03], - [-1.00800e-02, 1.18800e-01, 4.27000e-02, 7.26600e-03], - [-6.02300e-02, -3.29700e-02, 1.10700e-02, 5.98800e-03]]) -# Reaction index: Chemkin #1957; RMG #72460 -# PDep reaction: PDepNetwork #800 -# Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(13282); - -# Reaction 1956 -chebyshev_reaction('C8H11O(1346) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.12000e+00, -2.55900e+00, -1.00500e+00, -2.22000e-02], - [ 5.29100e+00, 2.62100e+00, 1.45100e-01, -1.16000e-01], - [-2.99100e-01, 6.05000e-01, 1.88000e-01, -2.31600e-02], - [-1.61400e-01, 3.09400e-01, 1.04900e-01, -7.01500e-03], - [-9.71400e-02, 1.16500e-01, 5.11400e-02, 4.51500e-03], - [-7.47100e-02, -1.48000e-02, 2.05500e-02, 8.40300e-03]]) -# Reaction index: Chemkin #1958; RMG #72493 -# PDep reaction: PDepNetwork #805 -# Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(13282); - -# Reaction 1957 -chebyshev_reaction('C8H11O(1730) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.58700e+00, -2.27200e+00, -9.38200e-01, -3.92700e-02], - [ 4.32100e+00, 2.68700e+00, 2.05600e-01, -1.02400e-01], - [-4.35800e-01, 5.95100e-01, 2.04100e-01, -7.75700e-03], - [-1.41600e-01, 2.87100e-01, 1.03800e-01, 1.54700e-03], - [-3.25600e-02, 1.02600e-01, 4.37600e-02, 5.62400e-03], - [-5.01700e-02, -2.03700e-02, 1.44000e-02, 6.25900e-03]]) -# Reaction index: Chemkin #1959; RMG #72526 -# PDep reaction: PDepNetwork #806 -# Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(13282); - -# Reaction 1958 -chebyshev_reaction('C8H11O(3608) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.78600e+00, -2.06400e+00, -8.57300e-01, 7.08300e-03], - [ 4.63100e+00, 2.23300e+00, 6.75600e-02, -1.16500e-01], - [-1.87500e-01, 6.43100e-01, 1.80000e-01, -3.31900e-02], - [-1.69300e-01, 2.93200e-01, 1.07500e-01, -7.67300e-03], - [-9.34100e-02, 1.08800e-01, 5.06200e-02, 6.15100e-03], - [-6.25600e-02, -5.92700e-03, 2.27000e-02, 9.38200e-03]]) -# Reaction index: Chemkin #1960; RMG #72559 -# PDep reaction: PDepNetwork #913 -# Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(13282); - -# Reaction 1959 -chebyshev_reaction('C8H11O(3731) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 3.82200e+00, -1.73400e+00, -5.80800e-01, 4.48500e-02], - [ 4.12200e+00, 2.02100e+00, -1.22300e-01, -1.13200e-01], - [-1.77200e-01, 6.02600e-01, 1.55700e-01, -4.58000e-02], - [-1.89900e-01, 2.39900e-01, 9.28500e-02, -4.99800e-03], - [-4.52400e-02, 9.58100e-02, 4.17800e-02, 4.16100e-03], - [-2.81300e-02, 8.93900e-03, 1.81400e-02, 7.46700e-03]]) -# Reaction index: Chemkin #1961; RMG #72642 -# PDep reaction: PDepNetwork #926 -# Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(13282); - -# Reaction 1960 -chebyshev_reaction('C8H11O(8514) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.68500e+00, 3.27300e-01, -8.87300e-02, 5.68600e-03], - [ 1.21600e+01, 5.08300e-01, -1.11700e-01, -4.94200e-03], - [-3.39700e-01, 3.18000e-01, -4.44200e-02, -1.28400e-02], - [-1.93300e-01, 1.78700e-01, -6.30800e-03, -1.33000e-02], - [-1.11400e-01, 9.41900e-02, 7.95600e-03, -9.36300e-03], - [-6.00900e-02, 4.23400e-02, 1.16000e-02, -4.80500e-03]]) -# Reaction index: Chemkin #1962; RMG #86317 -# PDep reaction: PDepNetwork #1110 -# Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(13282); - -# Reaction 1961 -chebyshev_reaction('C8H11O(13262) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.80900e+00, -9.88900e-01, -2.39200e-01, 1.79700e-02], - [ 1.26000e+01, 1.35700e+00, -1.97300e-01, -3.65500e-02], - [-3.52700e-01, 5.50200e-01, 2.99200e-02, -3.96700e-02], - [-2.05100e-01, 1.71300e-01, 5.88100e-02, -6.77700e-03], - [-8.54700e-02, 8.81300e-02, 2.26500e-02, 4.95900e-03], - [-7.03200e-02, 6.29100e-02, 8.66800e-03, 4.08500e-05]]) -# Reaction index: Chemkin #1963; RMG #102603 -# PDep reaction: PDepNetwork #1333 -# Flux pairs: O2(16), C4H5O3(17405); C4H5O(10382), C4H5O3(17405); - -# Reaction 1962 -chebyshev_reaction('O2(16) + C4H5O(10382) (+ M) <=> C4H5O3(17405) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.44500e+00, -1.27200e-01, -3.26900e-01, 9.93100e-03], - [-9.71000e-01, 1.36000e+00, 6.93900e-02, -6.12100e-02], - [-4.65200e-01, 3.19800e-01, 7.40100e-02, 3.26900e-03], - [-7.69900e-02, 6.79500e-02, 1.83000e-02, 7.26500e-03], - [ 3.48400e-03, -1.35400e-02, 8.54600e-03, 3.14900e-03], - [-1.32900e-02, -9.51900e-03, -1.23900e-03, 7.53900e-04]]) -# Reaction index: Chemkin #1964; RMG #103405 -# PDep reaction: PDepNetwork #1363 -# Flux pairs: C4H5O3(17401), C4H5O3(17405); - -# Reaction 1963 -chebyshev_reaction('C4H5O3(17401) (+ M) <=> C4H5O3(17405) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.85100e+00, 7.67800e-01, -5.07400e-02, -1.50800e-02], - [ 1.62000e+00, 1.15000e+00, -1.32500e-02, -4.08800e-02], - [-7.26600e-01, 5.66400e-01, 4.43300e-02, -2.29300e-02], - [-3.64200e-01, 2.06700e-01, 2.92300e-02, -2.50100e-03], - [-1.50400e-01, 6.32100e-02, 5.34800e-03, 2.05100e-03], - [-5.72500e-02, 2.44500e-02, -6.70200e-03, 1.11700e-03]]) -# Reaction index: Chemkin #1965; RMG #105545 -# PDep reaction: PDepNetwork #228 -# Flux pairs: C5H5O(1326), CdCCdCCJdO(406); R1_44(40), R1_44(40); - -# Reaction 1964 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> R1_44(40) + CdCCdCCJdO(406) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.96900e-01, -1.14600e+00, -2.59500e-01, -2.23800e-02], - [ 8.60300e+00, 6.23100e-01, -2.57900e-02, -2.85600e-02], - [-1.58100e-01, 1.07700e-01, 7.36900e-02, 8.14900e-03], - [-4.19900e-01, -2.15100e-02, 2.74000e-02, 1.42100e-02], - [-2.52600e-01, -4.83900e-02, -3.93300e-03, 8.29300e-03], - [-1.08900e-01, -9.93600e-03, -6.51100e-03, -5.68200e-04]]) -# Reaction index: Chemkin #1966; RMG #105779 -# Template reaction: Disproportionation -# Flux pairs: H_rad(19), H2(23); C8H13O2(2692), C8H12O2(3210); -# Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C - -# Reaction 1965 -reaction('H_rad(19) + C8H13O2(2692) <=> H2(23) + C8H12O2(3210)', [2.000000e+13, 0.0, 0.328]) -# Reaction index: Chemkin #1967; RMG #105780 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); H_rad(19), H2(23); -# Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C - -# Reaction 1966 -reaction('H_rad(19) + C8H13O2(2841) <=> H2(23) + C8H12O2(3210)', [2.000000e+13, 0.0, 0.376]) -# Reaction index: Chemkin #1968; RMG #105862 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1967 -reaction('C6H7O(1786) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.591]) -# Reaction index: Chemkin #1969; RMG #105863 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1968 -reaction('C6H7O(1325) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1970; RMG #105867 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1969 -reaction('C6H7O(1786) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210)', [2.855610e+13, -0.375, 2.737]) -# Reaction index: Chemkin #1971; RMG #105868 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1970 -reaction('C6H7O(1325) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1972; RMG #105923 -# Template reaction: Disproportionation -# Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1786), C6H8O(1809); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R - -# Reaction 1971 -reaction('C6H7O(1786) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335)', [2.855610e+13, -0.375, 2.256]) -# Reaction index: Chemkin #1973; RMG #105924 -# Template reaction: Disproportionation -# Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1325), C6H8O(1809); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R - -# Reaction 1972 -reaction('C6H7O(1325) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335)', [1.810000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1974; RMG #106077 -# PDep reaction: PDepNetwork #1498 -# Flux pairs: C4H5O(10382), C5H5O(1347); CO(108), O(26); - -# Reaction 1973 -chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> O(26) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.25500e+01, -1.14200e-03, -7.94900e-04, -4.46900e-04], - [ 3.79400e+01, -3.70700e-05, -2.54500e-05, -1.39000e-05], - [-2.84700e-01, 1.21200e-03, 8.43500e-04, 4.73800e-04], - [ 6.22000e-03, 1.38200e-04, 9.58800e-05, 5.35500e-05], - [ 4.22700e-02, -2.28300e-04, -1.58800e-04, -8.90000e-05], - [-8.55900e-03, 7.37200e-05, 5.13600e-05, 2.89000e-05]]) -# Reaction index: Chemkin #1975; RMG #106078 -# PDep reaction: PDepNetwork #1498 -# Flux pairs: C4H5O(10382), C4H5O(14585); CO(108), CO(108); - -# Reaction 1974 -chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> CO(108) + C4H5O(14585) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.07800e+01, -2.52400e-01, -1.55900e-01, -6.93400e-02], - [ 2.32500e+01, 2.45500e-01, 1.43600e-01, 5.58500e-02], - [-1.23900e-01, -2.71400e-02, -1.04000e-02, 1.26400e-03], - [-1.14800e-01, -1.54600e-02, -1.02300e-02, -4.87800e-03], - [-7.86000e-02, 2.02200e-03, 5.63100e-04, -4.57700e-04], - [-5.05800e-02, 3.22900e-03, 2.06200e-03, 9.23200e-04]]) -# Reaction index: Chemkin #1976; RMG #106079 -# PDep reaction: PDepNetwork #1498 -# Flux pairs: C4H5O(10382), C5H5O(1326); CO(108), O(26); - -# Reaction 1975 -chebyshev_reaction('CO(108) + C4H5O(10382) (+ M) <=> O(26) + C5H5O(1326) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.59500e+01, -1.89400e-02, -1.30000e-02, -7.10900e-03], - [ 3.11500e+01, 1.39400e-02, 9.57500e-03, 5.23500e-03], - [ 1.79700e-01, -2.64500e-03, -1.73200e-03, -8.62000e-04], - [-2.47000e-01, 2.43500e-03, 1.66700e-03, 9.05200e-04], - [-1.72300e-01, 2.82200e-03, 1.93000e-03, 1.04700e-03], - [-4.70800e-02, 8.62200e-04, 5.75900e-04, 2.99500e-04]]) -# Reaction index: Chemkin #1977; RMG #106292 -# PDep reaction: PDepNetwork #191 -# Flux pairs: C6H6O(1445), hcch(101); C6H6O(1445), P3-2(60); - -# Reaction 1976 -chebyshev_reaction('C6H6O(1445) (+ M) <=> hcch(101) + P3-2(60) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.80900e+01, 8.95200e-01, -2.72600e-01, -3.14900e-03], - [ 3.45700e+01, 7.02400e-01, 8.06800e-02, -5.83200e-02], - [-1.01000e-01, 2.56100e-01, 3.32300e-02, -1.01200e-02], - [-1.77900e-01, -2.32300e-02, 2.94400e-02, 1.49300e-02], - [-8.58100e-02, -6.13400e-02, 1.61100e-02, 9.30700e-03], - [-3.31200e-02, -9.27400e-03, -6.46300e-03, 3.36100e-03]]) -# Reaction index: Chemkin #1978; RMG #106335 -# PDep reaction: PDepNetwork #1461 -# Flux pairs: C3H6(177), C4H5-N(188); hcch(101), R1_44(40); - -# Reaction 1977 -chebyshev_reaction('hcch(101) + C3H6(177) (+ M) <=> R1_44(40) + C4H5-N(188) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.74500e+01, -4.21000e-01, -2.11700e-01, -5.57700e-02], - [ 2.25800e+01, 3.07600e-01, 1.30800e-01, 1.30700e-02], - [ 2.90300e-01, 6.72600e-02, 4.37900e-02, 1.84400e-02], - [ 8.86600e-03, 8.64300e-03, 9.90200e-03, 7.90900e-03], - [-3.06400e-02, -2.28200e-03, 2.88000e-04, 1.86200e-03], - [-2.17100e-02, -2.29100e-03, -1.24600e-03, -1.92300e-04]]) -# Reaction index: Chemkin #1979; RMG #56309 -# PDep reaction: PDepNetwork #740 -# Flux pairs: C7H13O(10279), NC3H7(175); C7H13O(10279), C4H6O(10309); - -# Reaction 1978 -chebyshev_reaction('C7H13O(10279) (+ M) <=> NC3H7(175) + C4H6O(10309) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.26200e+00, 2.41500e-01, -7.08500e-02, 7.25500e-03], - [ 1.34700e+01, 4.24300e-01, -1.15500e-01, 7.28600e-03], - [-2.65800e-01, 2.90900e-01, -5.97500e-02, -5.90900e-03], - [-1.69600e-01, 1.60600e-01, -1.31500e-02, -1.26200e-02], - [-3.42500e-02, 7.78900e-02, 6.79200e-03, -1.02600e-02], - [-4.98500e-02, 3.94000e-02, 7.99200e-03, -4.71200e-03]]) -# Reaction index: Chemkin #1980; RMG #57136 -# PDep reaction: PDepNetwork #743 -# Flux pairs: C7H12O(3335), C3H6(177); C7H12O(3335), C4H6O(10309); - -# Reaction 1979 -chebyshev_reaction('C7H12O(3335) (+ M) <=> C3H6(177) + C4H6O(10309) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.24000e+01, 9.08800e-02, -1.90300e-02, 6.70100e-04], - [ 1.73500e+01, 1.73600e-01, -3.55100e-02, 9.65700e-04], - [ 1.23000e-01, 1.51000e-01, -2.86700e-02, 2.17100e-05], - [-3.64600e-02, 1.19300e-01, -1.95000e-02, -1.05400e-03], - [-6.01000e-02, 8.49700e-02, -1.03800e-02, -1.80600e-03], - [-5.03200e-02, 5.39400e-02, -3.17600e-03, -1.98600e-03]]) -# Reaction index: Chemkin #1981; RMG #102567 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_2(6), 2BF(1); -# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1980 -reaction('C4H6O(10309) + 2BF_radical_2(6) <=> C4H5O(10382) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) -# Reaction index: Chemkin #1982; RMG #102568 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_1(4), 2BF(1); -# Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1981 -reaction('C4H6O(10309) + 2BF_radical_1(4) <=> C4H5O(10382) + 2BF(1)', [6.189024e-01, 3.527, 4.372]) -# Reaction index: Chemkin #1983; RMG #102569 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_3(8), 2BF(1); -# Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1982 -reaction('C4H6O(10309) + 2BF_radical_3(8) <=> C4H5O(10382) + 2BF(1)', [7.856017e-11, 6.375, -0.46]) -# Reaction index: Chemkin #1984; RMG #102570 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_0(2), 2BF(1); -# Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 1983 -reaction('C4H6O(10309) + 2BF_radical_0(2) <=> C4H5O(10382) + 2BF(1)', [6.500000e-03, 4.245, 7.2]) -# Reaction index: Chemkin #1985; RMG #102571 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(10), 2BF(1); -# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -# Euclidian distance = 2.8284271247461903 -# family: H_Abstraction - -# Reaction 1984 -reaction('C4H6O(10309) + C8H11O(10) <=> C4H5O(10382) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1986; RMG #102572 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(12), 2BF(1); -# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -# Euclidian distance = 2.8284271247461903 -# family: H_Abstraction - -# Reaction 1985 -reaction('C4H6O(10309) + C8H11O(12) <=> C4H5O(10382) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1987; RMG #102573 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(14), 2BF(1); -# Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1986 -reaction('C4H6O(10309) + C8H11O(14) <=> C4H5O(10382) + 2BF(1)', [4.375000e-01, 3.59, -4.03]) -# Reaction index: Chemkin #1988; RMG #104690 -# Template reaction: H_Abstraction -# Flux pairs: C4H5O(10382), C4H6O(10309); hydroperoxyl(17), O2(16); -# Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1987 -reaction('hydroperoxyl(17) + C4H5O(10382) <=> O2(16) + C4H6O(10309)', [2.998541e-04, 4.539, 18.834]) -# Reaction index: Chemkin #1989; RMG #105898 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); R1_44(40), P1_44(41); -# From training reaction 693 used for O/H/OneDeC;C_methyl -# Exact match found for rate rule [O/H/OneDeC;C_methyl] -# Euclidian distance = 0 -# family: H_Abstraction - -# Reaction 1988 -reaction('R1_44(40) + C4H6O(10309) <=> P1_44(41) + C4H5O(10382)', [8.200000e+05, 1.87, 6.62]) -# Reaction index: Chemkin #1990; RMG #106025 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1786), C6H8O(1809); -# Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] -# Euclidian distance = 2.23606797749979 -# family: H_Abstraction - -# Reaction 1989 -reaction('C4H6O(10309) + C6H7O(1786) <=> C4H5O(10382) + C6H8O(1809)', [7.856017e-11, 6.375, -0.46]) -# Reaction index: Chemkin #1991; RMG #106026 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1325), C6H8O(1809); -# Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] -# Euclidian distance = 1.0 -# family: H_Abstraction - -# Reaction 1990 -reaction('C4H6O(10309) + C6H7O(1325) <=> C4H5O(10382) + C6H8O(1809)', [6.500000e-03, 4.245, 7.2]) -# Reaction index: Chemkin #1992; RMG #106807 -# PDep reaction: PDepNetwork #1508 -# Flux pairs: C4H6O(10309), H_rad(19); C4H6O(10309), C4H5O(10382); - -# Reaction 1991 -chebyshev_reaction('C4H6O(10309) (+ M) <=> H_rad(19) + C4H5O(10382) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.80500e+01, 5.42500e-01, -1.87300e-01, 3.74000e-02], - [ 2.41500e+01, 5.62600e-01, -1.00600e-01, -2.22900e-02], - [-2.63700e-01, 1.77700e-01, 2.46300e-02, -2.37700e-02], - [-1.15200e-01, 1.57800e-02, 3.77600e-02, -2.05300e-03], - [-5.75500e-02, -1.20500e-02, 1.66900e-02, 7.22200e-03], - [-3.95400e-02, -8.12000e-04, 2.24300e-03, 4.74700e-03]]) -# Reaction index: Chemkin #1993; RMG #106960 -# Template reaction: Disproportionation -# Flux pairs: PB8(20), 2BF(1); C4H5O(10382), C4H6O(10309); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - -# Reaction 1992 -reaction('C4H5O(10382) + PB8(20) <=> C4H6O(10309) + 2BF(1)', [1.707650e+13, 0.0, 0.374]) -# Reaction index: Chemkin #1994; RMG #106964 -# Template reaction: Disproportionation -# Flux pairs: PB9(21), 2BF(1); C4H5O(10382), C4H6O(10309); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1993 -reaction('C4H5O(10382) + PB9(21) <=> C4H6O(10309) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1995; RMG #106968 -# Template reaction: Disproportionation -# Flux pairs: PB10(22), 2BF(1); C4H5O(10382), C4H6O(10309); -# Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1994 -reaction('C4H5O(10382) + PB10(22) <=> C4H6O(10309) + 2BF(1)', [3.415300e+13, 0.0, 0.0]) -# Reaction index: Chemkin #1996; RMG #106972 -# Template reaction: Disproportionation -# Flux pairs: C8H13O(1335), 2BF(1); C4H5O(10382), C4H6O(10309); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 1995 -reaction('C4H5O(10382) + C8H13O(1335) <=> C4H6O(10309) + 2BF(1)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #1997; RMG #107349 -# PDep reaction: PDepNetwork #1511 -# Flux pairs: C4H6O(10309), C4H5O3(17401); O2(16), H_rad(19); - -# Reaction 1996 -chebyshev_reaction('O2(16) + C4H6O(10309) (+ M) <=> H_rad(19) + C4H5O3(17401) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.70300e+01, -5.62500e-03, -3.87100e-03, -2.12700e-03], - [ 2.22600e+01, 5.34500e-03, 3.65700e-03, 1.98600e-03], - [ 9.88300e-02, 5.63400e-04, 4.08300e-04, 2.46900e-04], - [ 1.03200e-02, -5.52800e-04, -3.80000e-04, -2.08300e-04], - [-4.02300e-03, -5.93200e-05, -4.34500e-05, -2.67500e-05], - [-8.93000e-03, 8.91600e-05, 6.12200e-05, 3.34700e-05]]) -# Reaction index: Chemkin #1998; RMG #107512 -# PDep reaction: PDepNetwork #1511 -# Flux pairs: C4H6O(10309), C4H5O3(17405); O2(16), H_rad(19); - -# Reaction 1997 -chebyshev_reaction('O2(16) + C4H6O(10309) (+ M) <=> H_rad(19) + C4H5O3(17405) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.11700e+01, -4.88000e-02, -3.25600e-02, -1.68300e-02], - [ 1.49200e+01, 5.52100e-02, 3.64100e-02, 1.83600e-02], - [ 8.11700e-04, -4.24900e-03, -2.31000e-03, -6.38300e-04], - [-1.29600e-02, -2.90700e-03, -2.01600e-03, -1.11500e-03], - [-7.72200e-03, -5.04500e-04, -3.89300e-04, -2.59000e-04], - [-9.83800e-03, 1.49900e-04, 9.63400e-05, 4.49200e-05]]) -# Reaction index: Chemkin #1999; RMG #107975 -# Template reaction: H_Abstraction -# Flux pairs: C4H6O(10309), C4H5O(10382); hydroperoxyl(17), H2O2(28); -# Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] -# Euclidian distance = 2.0 -# family: H_Abstraction - -# Reaction 1998 -reaction('hydroperoxyl(17) + C4H6O(10309) <=> H2O2(28) + C4H5O(10382)', [4.486829e+03, 2.72, 5.911]) -# Reaction index: Chemkin #2000; RMG #106996 -# PDep reaction: PDepNetwork #1514 -# Flux pairs: O2(16), C4H5O5(18665); C4H5O3(17405), C4H5O5(18665); - -# Reaction 1999 -chebyshev_reaction('O2(16) + C4H5O3(17405) (+ M) <=> C4H5O5(18665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.19100e+01, 7.25500e-01, -1.54400e-01, 1.15600e-03], - [-7.81400e-01, 7.80800e-01, -6.80300e-02, -4.26600e-02], - [-2.38800e-01, 1.85100e-01, 3.21500e-02, -1.69500e-02], - [-3.32700e-02, 1.10500e-03, 1.81000e-02, 2.09800e-03], - [-1.17500e-02, 7.11700e-04, 3.95800e-03, 1.46200e-03], - [-2.40200e-02, 1.40300e-02, 5.14600e-03, -6.32200e-04]]) -# Reaction index: Chemkin #2001; RMG #105464 -# PDep reaction: PDepNetwork #1333 -# Flux pairs: C4H5O(10382), C4H4O3(18324); O2(16), H_rad(19); - -# Reaction 2000 -chebyshev_reaction('O2(16) + C4H5O(10382) (+ M) <=> H_rad(19) + C4H4O3(18324) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-7.51700e-02, -4.35600e-01, -2.42600e-01, -8.53500e-02], - [ 5.66900e+00, 3.77200e-01, 1.98200e-01, 5.78900e-02], - [ 3.46300e-01, 1.86300e-02, 1.40900e-02, 8.93400e-03], - [ 9.25400e-02, -3.89100e-03, -3.02300e-04, 1.62000e-03], - [ 8.11300e-03, -1.49600e-02, -5.50300e-03, 3.27300e-04], - [ 1.63200e-03, 2.63900e-03, 3.65300e-05, -1.08200e-03]]) -# Reaction index: Chemkin #2002; RMG #105481 -# PDep reaction: PDepNetwork #1363 -# Flux pairs: C4H5O3(17401), H_rad(19); C4H5O3(17401), C4H4O3(18324); - -# Reaction 2001 -chebyshev_reaction('C4H5O3(17401) (+ M) <=> H_rad(19) + C4H4O3(18324) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.70500e+00, 1.49400e+00, -2.76400e-01, -9.25100e-02], - [ 1.00400e+01, 3.84700e-01, 1.99900e-01, 5.60900e-02], - [ 5.64700e-02, 6.08100e-02, 3.33100e-02, 1.22200e-02], - [-8.60700e-02, 7.30200e-03, 5.05100e-03, 2.89500e-03], - [-6.53000e-02, -2.10800e-02, -6.92400e-03, 1.33600e-03], - [-2.09800e-03, 4.76200e-04, -6.33800e-04, -9.22100e-04]]) -# Reaction index: Chemkin #2003; RMG #105571 -# PDep reaction: PDepNetwork #1459 -# Flux pairs: C4H5O3(17405), H_rad(19); C4H5O3(17405), C4H4O3(18324); - -# Reaction 2002 -chebyshev_reaction('C4H5O3(17405) (+ M) <=> H_rad(19) + C4H4O3(18324) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.97600e+00, 1.65600e+00, -1.81500e-01, -5.49700e-02], - [ 1.49400e+01, 1.97400e-01, 9.67900e-02, 2.16500e-02], - [ 7.78000e-02, 6.13900e-02, 3.01800e-02, 7.58300e-03], - [ 4.57900e-02, -3.08400e-03, -4.67900e-04, 1.11800e-03], - [ 4.77800e-02, -2.10300e-02, -7.89000e-03, 1.94100e-04], - [-7.24200e-03, 6.77000e-03, 2.55300e-03, -9.42600e-05]]) -# Reaction index: Chemkin #2004; RMG #106976 -# Template reaction: Disproportionation -# Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 4.0 - -# Reaction 2003 -reaction('O2(16) + C4H5O3(17405) <=> hydroperoxyl(17) + C4H4O3(18324)', [3.778032e+10, 0.509, 0.0]) -# Reaction index: Chemkin #2005; RMG #107001 -# PDep reaction: PDepNetwork #1514 -# Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); - -# Reaction 2004 -chebyshev_reaction('O2(16) + C4H5O3(17405) (+ M) <=> hydroperoxyl(17) + C4H4O3(18324) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 6.96500e+00, -6.11500e-01, -2.31500e-01, -2.85000e-02], - [ 3.30600e+00, 5.02100e-01, 1.18700e-01, -3.59500e-02], - [ 2.99000e-01, -5.04200e-02, 1.29500e-02, 1.66200e-02], - [ 8.59500e-02, -4.65800e-02, -1.82300e-02, 9.72300e-04], - [ 4.16500e-02, 1.35700e-02, 5.85700e-04, -3.00200e-03], - [ 1.70100e-02, 2.12200e-02, 9.80000e-03, 1.37700e-03]]) -# Reaction index: Chemkin #2006; RMG #108800 -# PDep reaction: PDepNetwork #1534 -# Flux pairs: hydroperoxyl(17), C4H5O5(18665); C4H4O3(18324), C4H5O5(18665); - -# Reaction 2005 -chebyshev_reaction('hydroperoxyl(17) + C4H4O3(18324) (+ M) <=> C4H5O5(18665) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.35100e+00, 1.26600e+00, -2.56400e-01, -1.86100e-02], - [ 3.40400e+00, 5.03300e-01, 9.65700e-02, -4.71000e-02], - [ 1.57700e-01, 1.26100e-02, 3.01500e-02, 1.09400e-02], - [ 8.50600e-02, -2.42500e-02, -5.24700e-03, 4.02600e-03], - [-1.65700e-03, 1.47100e-02, 1.20900e-03, -2.08100e-03], - [-3.44100e-02, 2.11300e-02, 8.00300e-03, 9.18900e-05]]) -# Reaction index: Chemkin #2007; RMG #108102 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2006 -reaction('C4H5O3(17405) + 2BF_radical_2(6) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2008; RMG #108106 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2007 -reaction('C4H5O3(17405) + 2BF_radical_1(4) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2009; RMG #108110 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2008 -reaction('C4H5O3(17405) + 2BF_radical_3(8) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2010; RMG #108114 -# Template reaction: Disproportionation -# Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2009 -reaction('C4H5O3(17405) + 2BF_radical_0(2) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2011; RMG #108118 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(10), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2010 -reaction('C4H5O3(17405) + C8H11O(10) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2012; RMG #108122 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(12), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2011 -reaction('C4H5O3(17405) + C8H11O(12) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2013; RMG #108126 -# Template reaction: Disproportionation -# Flux pairs: C8H11O(14), 2BF(1); C4H5O3(17405), C4H4O3(18324); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2012 -reaction('C4H5O3(17405) + C8H11O(14) <=> C4H4O3(18324) + 2BF(1)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2014; RMG #108411 -# Template reaction: Disproportionation -# Flux pairs: C4H5O3(17405), C4H4O3(18324); H_rad(19), H2(23); -# Estimated from node Root_Ext-1R!H-R_N-4R->O -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2013 -reaction('H_rad(19) + C4H5O3(17405) <=> H2(23) + C4H4O3(18324)', [2.712840e+10, 0.47, 0.0]) -# Reaction index: Chemkin #2015; RMG #108428 -# Template reaction: Disproportionation -# Flux pairs: OH_rad(18), H2O(27); C8H13O2(2692), C8H12O2(3210); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C - -# Reaction 2014 -reaction('OH_rad(18) + C8H13O2(2692) <=> H2O(27) + C8H12O2(3210)', [2.410000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #2016; RMG #108429 -# Template reaction: Disproportionation -# Flux pairs: C8H13O2(2841), C8H12O2(3210); OH_rad(18), H2O(27); -# Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C - -# Reaction 2015 -reaction('OH_rad(18) + C8H13O2(2841) <=> H2O(27) + C8H12O2(3210)', [2.410000e+13, 0.0, 0.0]) -# Reaction index: Chemkin #2017; RMG #108559 -# Template reaction: Disproportionation -# Flux pairs: C4H5O3(17405), C4H4O3(18324); hydroperoxyl(17), H2O2(28); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2016 -reaction('hydroperoxyl(17) + C4H5O3(17405) <=> H2O2(28) + C4H4O3(18324)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #2018; RMG #108599 -# Template reaction: Disproportionation -# Flux pairs: C4H5O3(17405), C4H4O3(18324); OH_rad(18), H2O(27); -# Estimated from node Root_Ext-1R!H-R -# Multiplied by reaction path degeneracy 2.0 - -# Reaction 2017 -reaction('OH_rad(18) + C4H5O3(17405) <=> H2O(27) + C4H4O3(18324)', [1.889016e+10, 0.509, 0.0]) -# Reaction index: Chemkin #2019; RMG #108698 -# PDep reaction: PDepNetwork #1516 -# Flux pairs: C4H4O3(18324), C4H4O3(18964); - -# Reaction 2018 -chebyshev_reaction('C4H4O3(18324) (+ M) <=> C4H4O3(18964) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.93800e+00, 3.93900e+00, -2.43500e-02, -1.83300e-03], - [ 8.69600e-01, 5.52600e-03, -6.27800e-03, -7.48500e-03], - [-2.88000e-01, 6.16800e-02, 2.91100e-02, 4.97600e-03], - [-2.48400e-01, 1.53200e-02, 1.33200e-02, 7.86500e-03], - [-1.14300e-01, -1.64400e-02, -7.26300e-03, -3.17600e-04], - [-5.05200e-03, -8.46300e-03, -6.71900e-03, -3.73800e-03]]) -# Reaction index: Chemkin #2020; RMG #108718 -# PDep reaction: PDepNetwork #1516 -# Flux pairs: C4H4O3(18324), C4H4O3(18981); - -# Reaction 2019 -chebyshev_reaction('C4H4O3(18324) (+ M) <=> C4H4O3(18981) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 7.41600e+00, 3.41000e+00, -2.57100e-01, -4.01300e-02], - [-2.14900e-01, 3.17300e-01, 1.11100e-01, -2.80100e-03], - [-7.58400e-01, 1.48900e-02, 3.10600e-02, 2.22200e-02], - [-4.05500e-01, -1.30800e-02, 3.13900e-03, 8.79300e-03], - [-2.17300e-01, 1.06000e-02, 3.97100e-03, 2.79700e-04], - [-9.55800e-02, 1.81000e-02, 6.30100e-03, -8.70200e-04]]) -# Reaction index: Chemkin #2021; RMG #108865 -# PDep reaction: PDepNetwork #1570 -# Flux pairs: C4H4O3(18964), C4H4O3(18981); - -# Reaction 2020 -chebyshev_reaction('C4H4O3(18964) (+ M) <=> C4H4O3(18981) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 8.15600e+00, 3.50100e+00, -2.21400e-01, -3.78900e-02], - [-1.89000e+00, 3.96100e-01, 1.49700e-01, 5.59400e-03], - [-7.63100e-01, 1.83400e-02, 3.18200e-02, 2.24800e-02], - [-2.95100e-01, -1.80300e-02, -4.13100e-03, 3.96000e-03], - [-1.23000e-01, 8.66100e-03, 1.18000e-03, -1.92800e-03], - [-6.33900e-02, 1.47300e-02, 5.46600e-03, -4.58000e-04]]) -# Reaction index: Chemkin #2022; RMG #48399 -# PDep reaction: PDepNetwork #228 -# Flux pairs: R1_44(40), C6H8O(8619); C5H5O(1326), C6H8O(8619); - -# Reaction 2021 -chebyshev_reaction('R1_44(40) + C5H5O(1326) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.10200e+01, -1.38400e+00, -2.84800e-01, -2.08200e-02], - [ 3.78800e-01, 1.13500e+00, -1.48800e-01, -1.11600e-03], - [-3.86400e-01, 4.61900e-01, -2.38600e-02, -3.21400e-02], - [-3.47200e-01, 1.12300e-01, 2.98900e-02, -1.02800e-02], - [-1.62400e-01, -1.94500e-02, 1.26300e-02, 3.32900e-03], - [-4.61700e-02, -3.50500e-02, -5.88300e-03, 2.71500e-03]]) -# Reaction index: Chemkin #2023; RMG #77251 -# PDep reaction: PDepNetwork #929 -# Flux pairs: C6H8O(1809), C6H8O(8619); - -# Reaction 2022 -chebyshev_reaction('C6H8O(1809) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-6.41500e+00, -6.34600e-02, -1.84000e-01, -5.19700e-02], - [ 1.43200e+01, 5.43400e-01, 3.16200e-02, 2.57700e-02], - [-1.57200e-01, 2.20900e-01, -5.56400e-02, 3.55100e-04], - [-1.99900e-01, 1.61200e-01, -1.57900e-02, -6.91200e-03], - [-1.28900e-01, 9.41400e-02, 1.22000e-02, -2.25600e-03], - [-7.18900e-02, 3.39700e-02, 1.30200e-02, -5.44100e-04]]) -# Reaction index: Chemkin #2024; RMG #77811 -# PDep reaction: PDepNetwork #304 -# Flux pairs: C6H8O(4572), C6H8O(8619); - -# Reaction 2023 -chebyshev_reaction('C6H8O(4572) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.09400e+00, 2.66600e+00, -6.07400e-01, -1.29700e-01], - [ 8.38200e+00, 3.19100e-01, 1.13800e-01, -7.93500e-04], - [-3.49300e+00, 3.41200e-01, 1.21000e-01, 1.23300e-03], - [-7.73900e-01, -2.58300e-01, -9.44000e-02, -1.14500e-03], - [-1.97600e-01, -1.00800e-01, -2.20100e-02, 7.81500e-03], - [-2.53600e-02, 9.82200e-02, 2.95600e-02, -6.32600e-03]]) -# Reaction index: Chemkin #2025; RMG #77838 -# PDep reaction: PDepNetwork #393 -# Flux pairs: C6H8O(5069), C6H8O(8619); - -# Reaction 2024 -chebyshev_reaction('C6H8O(5069) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.33200e+01, 2.58700e+00, -6.38000e-01, -1.32000e-01], - [ 1.32500e+01, 2.38700e-01, 8.37300e-02, -1.81000e-03], - [-2.99800e+00, 3.41100e-01, 1.20900e-01, 1.47300e-03], - [-6.60000e-01, -2.48000e-01, -8.92900e-02, -2.93900e-04], - [-2.55500e-01, -9.60300e-02, -1.62400e-02, 1.05000e-02], - [-9.35100e-02, 1.03700e-01, 3.40800e-02, -4.64000e-03]]) -# Reaction index: Chemkin #2026; RMG #77865 -# PDep reaction: PDepNetwork #395 -# Flux pairs: C6H8O(4568), C6H8O(8619); - -# Reaction 2025 -chebyshev_reaction('C6H8O(4568) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.30200e+01, 2.58800e+00, -6.37300e-01, -1.32000e-01], - [ 1.29400e+01, 2.40500e-01, 8.43900e-02, -1.79400e-03], - [-2.98800e+00, 3.41100e-01, 1.20900e-01, 1.46600e-03], - [-6.81300e-01, -2.48200e-01, -8.94100e-02, -3.15400e-04], - [-2.59800e-01, -9.61200e-02, -1.63700e-02, 1.04400e-02], - [-8.75600e-02, 1.03600e-01, 3.39800e-02, -4.68500e-03]]) -# Reaction index: Chemkin #2027; RMG #77892 -# PDep reaction: PDepNetwork #397 -# Flux pairs: C6H8O(3458), C6H8O(8619); - -# Reaction 2026 -chebyshev_reaction('C6H8O(3458) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.34800e+01, 2.50700e+00, -6.68500e-01, -1.34400e-01], - [ 2.25200e+01, 1.54600e-01, 5.22800e-02, -3.16900e-03], - [-3.19000e+00, 3.37300e-01, 1.19700e-01, 1.75600e-03], - [-5.45400e-01, -2.38600e-01, -8.39600e-02, 1.06300e-03], - [-9.22700e-02, -9.28700e-02, -1.04000e-02, 1.39000e-02], - [-1.67600e-02, 1.05600e-01, 3.80100e-02, -2.22000e-03]]) -# Reaction index: Chemkin #2028; RMG #77919 -# PDep reaction: PDepNetwork #414 -# Flux pairs: C6H8O(5080), C6H8O(8619); - -# Reaction 2027 -chebyshev_reaction('C6H8O(5080) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.38800e+01, 2.51600e+00, -6.79300e-01, -1.49200e-01], - [ 1.35000e+01, 1.75500e-01, 5.16900e-02, -1.08300e-02], - [-3.06200e+00, 2.93900e-01, 9.51200e-02, -7.56700e-03], - [-6.73100e-01, -2.67900e-01, -9.98800e-02, -3.91900e-03], - [-2.55700e-01, -9.56000e-02, -1.53900e-02, 1.10300e-02], - [-1.02100e-01, 1.12700e-01, 3.91900e-02, -2.94100e-03]]) -# Reaction index: Chemkin #2029; RMG #109897 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), C6H8O(4569); - -# Reaction 2028 -chebyshev_reaction('C6H8O(8619) (+ M) <=> C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.76600e+01, 2.75400e+00, -5.66200e-01, -1.27100e-01], - [ 2.32100e+01, -2.98200e-01, -5.18400e-02, 4.76100e-02], - [-3.77500e+00, 2.01300e-01, 5.41500e-02, -1.68400e-02], - [-6.28900e-01, -2.26600e-01, -9.68300e-02, -2.02200e-02], - [ 4.44000e-03, -1.38300e-01, -2.61600e-02, 8.51000e-03], - [ 5.49100e-02, 9.46100e-02, 2.37100e-02, -1.32500e-02]]) -# Reaction index: Chemkin #2030; RMG #77973 -# PDep reaction: PDepNetwork #493 -# Flux pairs: C6H8O(3457), C6H8O(8619); - -# Reaction 2029 -chebyshev_reaction('C6H8O(3457) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.66900e+01, 2.56700e+00, -6.24500e-01, -1.14700e-01], - [ 2.07300e+01, 1.43900e-01, 4.70100e-02, -8.06700e-03], - [-2.75300e+00, 4.64700e-01, 1.74800e-01, 1.16400e-02], - [-6.74100e-01, -3.62800e-02, 2.74500e-03, 1.33900e-02], - [-2.62100e-01, -1.32500e-01, -2.17800e-02, 1.58300e-02], - [-8.59300e-02, -2.70300e-02, -7.68700e-03, 3.48700e-04]]) -# Reaction index: Chemkin #2031; RMG #78030 -# PDep reaction: PDepNetwork #950 -# Flux pairs: C6H8O(1955), C6H8O(8619); - -# Reaction 2030 -chebyshev_reaction('C6H8O(1955) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.89600e+00, 1.26100e+00, 3.27000e-02, -7.52400e-02], - [ 1.13000e+01, -8.88700e-02, 1.38300e-01, 7.98300e-02], - [-9.47800e-02, 1.44800e-01, -1.00300e-01, 3.18200e-02], - [-2.68800e-01, 2.35100e-01, -4.52000e-02, -1.76900e-02], - [-2.22100e-01, 1.31700e-01, 1.80600e-02, -1.68400e-02], - [-1.14100e-01, 2.88300e-02, 2.42600e-02, -2.45400e-03]]) -# Reaction index: Chemkin #2032; RMG #79268 -# PDep reaction: PDepNetwork #384 -# Flux pairs: C6H8O(5930), C6H8O(8619); - -# Reaction 2031 -chebyshev_reaction('C6H8O(5930) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-8.41100e+00, -3.68600e-01, 1.14300e-02, -5.03600e-02], - [ 1.27000e+01, 5.32200e-01, -7.55600e-02, 9.34800e-02], - [-1.62700e-01, 4.67100e-01, -1.02000e-01, -1.39200e-02], - [-3.12800e-01, 2.27300e-01, 3.15900e-02, -3.43300e-02], - [-1.52700e-01, 5.06100e-02, 4.82500e-02, -1.01100e-03], - [-5.84800e-02, -7.92400e-03, 1.15700e-02, 8.68400e-03]]) -# Reaction index: Chemkin #2033; RMG #80107 -# PDep reaction: PDepNetwork #966 -# Flux pairs: C6H8O(6376), C6H8O(8619); - -# Reaction 2032 -chebyshev_reaction('C6H8O(6376) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 5.90700e+00, 1.62800e+00, 2.84300e-02, -4.17700e-02], - [ 1.79700e+00, 3.34700e-01, -6.50900e-02, 6.90100e-02], - [-2.49200e-01, 4.92900e-01, -9.74300e-02, 1.26200e-02], - [-3.83300e-01, 2.24500e-01, 6.76600e-03, -4.07700e-02], - [-1.60600e-01, 6.40700e-02, 5.06000e-02, -5.54400e-03], - [-6.12200e-02, -4.91400e-03, 1.74600e-02, 1.02100e-02]]) -# Reaction index: Chemkin #2034; RMG #80386 -# PDep reaction: PDepNetwork #965 -# Flux pairs: C6H8O(8620), C6H8O(8619); - -# Reaction 2033 -chebyshev_reaction('C6H8O(8620) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.68300e+00, 1.64500e+00, 4.76400e-02, -2.78100e-02], - [ 3.01700e+00, 3.02900e-02, -4.40500e-02, 3.90900e-02], - [ 6.10800e-02, 4.66900e-01, -9.97100e-02, 3.34600e-02], - [-4.30900e-01, 2.53100e-01, -9.20100e-03, -3.06900e-02], - [-1.95600e-01, 5.60900e-02, 3.90800e-02, -1.77700e-02], - [-2.76800e-02, 6.17400e-03, 2.29300e-02, 9.54600e-03]]) -# Reaction index: Chemkin #2035; RMG #81319 -# PDep reaction: PDepNetwork #967 -# Flux pairs: C6H8O(8883), C6H8O(8619); - -# Reaction 2034 -chebyshev_reaction('C6H8O(8883) (+ M) <=> C6H8O(8619) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.11700e+00, 1.66300e+00, 4.88800e-02, -2.30000e-02], - [ 3.51400e+00, -5.01000e-02, -3.21700e-02, 2.98700e-02], - [ 2.22300e-01, 4.42100e-01, -1.02200e-01, 3.62100e-02], - [-3.96800e-01, 2.77400e-01, -1.41600e-02, -2.45800e-02], - [-2.47600e-01, 5.34700e-02, 3.85300e-02, -2.11000e-02], - [-6.18300e-02, 1.51400e-03, 2.21500e-02, 7.71600e-03]]) -# Reaction index: Chemkin #2036; RMG #109902 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), C6H8O(7194); - -# Reaction 2035 -chebyshev_reaction('C6H8O(8619) (+ M) <=> C6H8O(7194) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.80000e+01, 2.86500e+00, -5.17000e-01, -1.13800e-01], - [ 2.31300e+01, -1.33200e-01, 2.45300e-02, 7.26800e-02], - [-3.88800e+00, 2.36200e-01, 8.06800e-02, 4.91400e-03], - [-7.35400e-01, -3.17800e-01, -1.20600e-01, -4.11300e-03], - [-6.93300e-02, -2.94300e-01, -8.13700e-02, 1.49100e-02], - [ 2.54900e-02, -4.73300e-02, -3.72800e-02, -2.04100e-02]]) -# Reaction index: Chemkin #2037; RMG #109847 -# PDep reaction: PDepNetwork #1577 -# Flux pairs: C4H4O3(18981), C4H4O3(18964); O2(16), O2(16); - -# Reaction 2036 -chebyshev_reaction('O2(16) + C4H4O3(18981) (+ M) <=> O2(16) + C4H4O3(18964) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.11800e+01, -8.01400e-06, -5.59200e-06, -3.15700e-06], - [ 2.33300e+01, 5.76400e-06, 4.02200e-06, 2.27100e-06], - [-5.34700e-02, -9.78800e-08, -6.82900e-08, -3.85500e-08], - [-3.55600e-02, 4.92200e-08, 3.43500e-08, 1.93900e-08], - [-1.17300e-02, 2.20000e-08, 1.53500e-08, 8.66500e-09], - [-4.06100e-03, 1.59100e-09, 1.11000e-09, 6.26800e-10]]) -# Reaction index: Chemkin #2038; RMG #109848 -# PDep reaction: PDepNetwork #1577 -# Flux pairs: C4H4O3(18981), C4H4O3(18324); O2(16), O2(16); - -# Reaction 2037 -chebyshev_reaction('O2(16) + C4H4O3(18981) (+ M) <=> O2(16) + C4H4O3(18324) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.85800e+01, -7.93700e-06, -5.53800e-06, -3.12600e-06], - [ 2.49400e+01, 5.79000e-06, 4.04000e-06, 2.28100e-06], - [ 4.33400e-01, -1.06700e-07, -7.44400e-08, -4.20200e-08], - [ 5.19400e-02, 4.03500e-08, 2.81600e-08, 1.59000e-08], - [ 7.30400e-03, 1.86700e-08, 1.30300e-08, 7.35300e-09], - [ 8.97800e-03, 1.32400e-09, 9.24200e-10, 5.21800e-10]]) -# Reaction index: Chemkin #2039; RMG #109898 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), C6H8O(7508); - -# Reaction 2038 -chebyshev_reaction('C6H8O(8619) (+ M) <=> C6H8O(7508) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.17900e+01, 3.29600e+00, -3.48200e-01, -1.00400e-01], - [ 2.57500e+01, 2.42600e-01, 1.39100e-01, 5.02200e-02], - [-3.02200e+00, 3.81700e-01, 1.27600e-01, -1.51500e-03], - [-7.46400e-01, -4.02500e-02, -2.00900e-02, -4.95400e-03], - [-2.48100e-01, -1.01600e-01, -1.47600e-02, 1.39900e-02], - [-8.20800e-02, -2.70000e-03, -1.22000e-03, 3.13500e-04]]) -# Reaction index: Chemkin #2040; RMG #109903 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1786); - -# Reaction 2039 -chebyshev_reaction('C6H8O(8619) (+ M) <=> H_rad(19) + C6H7O(1786) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.24600e+01, 3.53000e-01, -1.74000e-01, 9.62700e-03], - [ 2.51300e+01, 1.03000e+00, -3.93500e-02, -3.17800e-02], - [-5.82900e-01, 4.19400e-01, 4.92200e-02, -3.28000e-02], - [-3.19900e-01, 6.73900e-02, 4.60900e-02, 1.15800e-03], - [-1.11300e-01, -5.18400e-02, 1.18400e-02, 8.86500e-03], - [-2.40600e-02, -5.08300e-02, -5.99200e-03, 4.54800e-03]]) -# Reaction index: Chemkin #2041; RMG #109904 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1777); - -# Reaction 2040 -chebyshev_reaction('C6H8O(8619) (+ M) <=> H_rad(19) + C6H7O(1777) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.67900e+01, 7.87500e-01, -2.42800e-01, -4.89100e-03], - [ 2.76700e+01, 9.17700e-01, 6.17800e-02, -3.93900e-02], - [-6.42500e-01, 2.41900e-01, 7.48500e-02, -1.36100e-02], - [-3.09800e-01, -1.44700e-02, 3.52500e-02, 1.08600e-02], - [-1.00800e-01, -6.42900e-02, -2.33300e-03, 1.09500e-02], - [-2.55800e-02, -3.67600e-02, -1.35000e-02, 2.45700e-03]]) -# Reaction index: Chemkin #2042; RMG #109906 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1325); - -# Reaction 2041 -chebyshev_reaction('C6H8O(8619) (+ M) <=> H_rad(19) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.15000e+01, 1.14600e+00, -3.59300e-01, -7.34700e-02], - [ 2.95200e+01, 4.77100e-01, 1.88900e-01, 2.76700e-02], - [-9.86900e-01, 2.11200e-01, 3.80100e-02, -1.52400e-02], - [-3.86700e-01, 1.29000e-02, 2.16300e-02, 5.20000e-03], - [-1.44500e-01, -4.75400e-02, 2.62600e-03, 1.18900e-02], - [-3.93100e-02, -3.07900e-02, -1.34400e-02, 1.41200e-03]]) -# Reaction index: Chemkin #2043; RMG #109907 -# PDep reaction: PDepNetwork #1584 -# Flux pairs: C6H8O(8619), R1_44(40); C6H8O(8619), C5H5O(1347); - -# Reaction 2042 -chebyshev_reaction('C6H8O(8619) (+ M) <=> R1_44(40) + C5H5O(1347) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.75900e+01, 1.73100e+00, -1.57700e-01, -6.37000e-02], - [ 3.05700e+01, 8.74700e-02, 5.28000e-02, 2.18000e-02], - [-2.71200e+00, 1.50500e-01, 7.33900e-02, 1.80000e-02], - [-8.97600e-01, -6.32100e-03, -3.79100e-03, -1.16700e-03], - [-2.19100e-01, -5.00200e-02, -1.90500e-02, -9.56200e-05], - [-1.55400e-02, -1.55500e-02, -7.58900e-03, -2.01300e-03]]) -# Reaction index: Chemkin #2044; RMG #108934 -# PDep reaction: PDepNetwork #1516 -# Flux pairs: C4H4O3(18324), C4H4O3(19091); - -# Reaction 2043 -chebyshev_reaction('C4H4O3(18324) (+ M) <=> C4H4O3(19091) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.34900e+00, 3.34900e+00, -2.83200e-01, -4.35900e-02], - [-3.37900e-01, 2.27300e-01, 7.06400e-02, -9.74000e-03], - [-1.11100e+00, -3.16700e-02, 1.09800e-02, 1.89800e-02], - [-5.58800e-01, -3.17400e-02, -3.20100e-03, 8.96400e-03], - [-2.11100e-01, 4.69600e-03, 2.93200e-03, 1.28600e-03], - [-3.53500e-02, 1.72700e-02, 6.45400e-03, -4.44900e-04]]) -# Reaction index: Chemkin #2045; RMG #108981 -# PDep reaction: PDepNetwork #1570 -# Flux pairs: C4H4O3(18964), C4H4O3(19091); - -# Reaction 2044 -chebyshev_reaction('C4H4O3(18964) (+ M) <=> C4H4O3(19091) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.89600e+00, 3.43600e+00, -2.49100e-01, -4.18900e-02], - [-2.15100e+00, 3.26700e-01, 1.14500e-01, -3.26600e-03], - [-1.11500e+00, -4.15100e-03, 2.21400e-02, 2.06600e-02], - [-4.57700e-01, -2.53500e-02, -4.66900e-03, 5.96700e-03], - [-1.35800e-01, 5.99500e-03, 1.25900e-03, -7.65800e-04], - [-1.60100e-02, 1.58900e-02, 5.93000e-03, -4.67400e-04]]) -# Reaction index: Chemkin #2046; RMG #109077 -# PDep reaction: PDepNetwork #1571 -# Flux pairs: C4H4O3(18981), C4H4O3(19091); - -# Reaction 2045 -chebyshev_reaction('C4H4O3(18981) (+ M) <=> C4H4O3(19091) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 4.47300e+00, 3.52300e-01, -8.41200e-02, 4.65600e-02], - [ 3.47600e+00, 3.98100e-01, -3.74700e-02, 4.17400e-02], - [-9.53500e-01, 6.66400e-02, 5.31300e-02, 8.85400e-03], - [-4.63200e-01, -3.31100e-02, 4.44300e-02, 2.07300e-03], - [-1.95000e-01, -7.64200e-03, 1.42800e-02, -2.49100e-04], - [-7.74800e-02, 2.03000e-02, 1.30000e-03, -2.24400e-03]]) -# Reaction index: Chemkin #2047; RMG #113871 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C8H10O(1397); C2H5(127), H_rad(19); - -# Reaction 2046 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> H_rad(19) + C8H10O(1397) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.24500e-01, -1.82600e+00, -1.72800e-01, -3.66800e-02], - [ 7.64000e+00, 6.19600e-01, -1.02000e-01, 1.43400e-02], - [ 6.56800e-01, 4.26600e-01, -5.67600e-02, -1.19200e-02], - [ 1.16300e-01, 2.47000e-01, 1.13600e-02, -1.98000e-02], - [-4.71100e-02, 7.64200e-02, 3.30400e-02, -1.84800e-02], - [-5.71800e-02, -8.69100e-03, 2.78700e-02, -7.41500e-03]]) -# Reaction index: Chemkin #2048; RMG #113872 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C8H10O(1422); C2H5(127), H_rad(19); - -# Reaction 2047 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> H_rad(19) + C8H10O(1422) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 2.58800e+00, -1.52300e+00, -9.83700e-02, -1.51300e-03], - [ 6.80200e+00, 7.71000e-01, -1.33500e-01, -1.31500e-02], - [ 4.01100e-01, 3.87000e-01, -1.61400e-02, -2.42800e-02], - [-1.36100e-01, 8.31900e-02, 4.76200e-02, -1.66300e-02], - [-5.21600e-02, -2.80300e-02, 3.92000e-02, -2.05400e-04], - [ 2.35600e-02, -1.89800e-02, 8.73500e-03, 7.24400e-03]]) -# Reaction index: Chemkin #2049; RMG #113873 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C7H8O(1423); C2H5(127), R1_44(40); - -# Reaction 2048 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> R1_44(40) + C7H8O(1423) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[ 1.98900e+00, -1.85900e+00, -1.75900e-01, -3.92200e-02], - [ 7.17400e+00, 5.98400e-01, -9.45900e-02, 1.75800e-02], - [ 7.09000e-01, 4.15200e-01, -6.19500e-02, -8.40700e-03], - [ 1.14400e-01, 2.52500e-01, 3.36700e-03, -1.76500e-02], - [-4.90100e-02, 8.61700e-02, 2.72200e-02, -1.90700e-02], - [-5.85200e-02, -2.47000e-03, 2.65900e-02, -9.68400e-03]]) -# Reaction index: Chemkin #2050; RMG #113874 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C8H10O(1374); C2H5(127), H_rad(19); - -# Reaction 2049 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> H_rad(19) + C8H10O(1374) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.41500e+00, -2.54400e+00, -4.46400e-01, -2.90900e-02], - [ 1.07500e+01, 1.24100e+00, 2.61700e-02, -1.93800e-02], - [ 9.52900e-01, 5.33700e-01, -2.30100e-03, -3.84200e-02], - [ 1.34800e-01, 2.75200e-01, 6.26200e-02, -2.54600e-02], - [-6.00800e-02, 5.53100e-02, 6.36400e-02, 5.57000e-04], - [-7.44500e-02, -3.73600e-02, 2.75900e-02, 1.06400e-02]]) -# Reaction index: Chemkin #2051; RMG #113875 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C6H7O(1325); C2H5(127), C2H4(103); - -# Reaction 2050 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> C2H4(103) + C6H7O(1325) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.23400e+00, -2.73200e+00, -5.00200e-01, -3.86300e-02], - [ 1.01900e+01, 1.27200e+00, 3.17500e-02, -2.42900e-02], - [ 9.85200e-01, 5.93100e-01, 1.96600e-02, -2.68300e-02], - [ 1.24400e-01, 3.02300e-01, 6.44300e-02, -1.95400e-02], - [-7.96900e-02, 4.81900e-02, 5.25500e-02, -4.64200e-03], - [-8.43900e-02, -4.27600e-02, 2.36800e-02, 5.58400e-03]]) -# Reaction index: Chemkin #2052; RMG #113877 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C7H8O(7420); C2H5(127), R1_44(40); - -# Reaction 2051 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> R1_44(40) + C7H8O(7420) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-1.11600e+01, -3.32600e+00, -7.66900e-01, -1.01300e-01], - [ 1.55900e+01, 2.30000e+00, 1.48000e-01, -6.27500e-02], - [ 2.94400e-01, 4.50600e-01, 1.96700e-01, -5.38700e-03], - [-7.85800e-02, 5.87800e-02, 9.49800e-02, 3.00500e-02], - [-6.46800e-02, -2.16500e-02, 7.03300e-03, 1.09400e-02], - [-5.68500e-02, -2.66500e-02, -9.60700e-03, -1.30700e-03]]) -# Reaction index: Chemkin #2053; RMG #113878 -# PDep reaction: PDepNetwork #1728 -# Flux pairs: C6H6O(1445), C7H8O(13282); C2H5(127), R1_44(40); - -# Reaction 2052 -chebyshev_reaction('C2H5(127) + C6H6O(1445) (+ M) <=> R1_44(40) + C7H8O(13282) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-9.69500e+00, -5.53500e+00, -1.13100e+00, -8.38400e-02], - [ 1.29000e+01, 3.54000e+00, 2.69900e-01, -9.54500e-02], - [-3.25300e-01, 6.64300e-01, 1.90300e-01, -1.56400e-04], - [-1.85100e-01, 2.15000e-01, 9.29100e-02, 1.11000e-02], - [-5.29700e-02, 7.12000e-02, 3.06000e-02, 4.72100e-03], - [-4.80200e-02, -1.21500e-02, 3.20800e-03, 9.38600e-04]]) -# Reaction index: Chemkin #2054; RMG #16991 -# PDep reaction: PDepNetwork #179 -# Flux pairs: NC3H7O(261), [CH2][O](2650); NC3H7O(261), C2H5(127); - -# Reaction 2053 -chebyshev_reaction('NC3H7O(261) (+ M) <=> [CH2][O](2650) + C2H5(127) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.06600e+01, 1.80400e+00, -1.18400e-01, -4.99000e-02], - [ 2.54500e+01, 1.41500e-01, 7.84000e-02, 2.57600e-02], - [-1.96500e-01, -1.87300e-02, -7.53400e-03, 3.87100e-04], - [-3.10500e-03, -1.59800e-02, -9.72000e-03, -3.95400e-03], - [-9.99700e-03, 8.15100e-04, -2.97000e-06, -4.93800e-04], - [-2.64500e-02, 5.22600e-03, 3.18400e-03, 1.31800e-03]]) -# Reaction index: Chemkin #2055; RMG #47290 -# PDep reaction: PDepNetwork #502 -# Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); - -# Reaction 2054 -chebyshev_reaction('CH2O(86) + C3H6(177) (+ M) <=> [CH2][O](2650) + C3H6(177) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.74100e+01, -6.96900e-06, -4.86300e-06, -2.74500e-06], - [ 2.65500e+01, 4.56300e-06, 3.18400e-06, 1.79800e-06], - [ 5.30600e-01, -1.05800e-07, -7.37900e-08, -4.16500e-08], - [ 1.47100e-01, 2.43400e-08, 1.69900e-08, 9.58900e-09], - [ 3.75000e-02, 1.33800e-08, 9.33800e-09, 5.27100e-09], - [ 8.63000e-03, 2.13000e-09, 1.48600e-09, 8.39100e-10]], - options='duplicate') -# Reaction index: Chemkin #2056; RMG #47777 -# PDep reaction: PDepNetwork #500 -# Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); - -# Reaction 2055 -chebyshev_reaction('CH2O(86) + C3H6(177) (+ M) <=> [CH2][O](2650) + C3H6(177) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.63900e+01, -6.91500e-06, -4.82500e-06, -2.72400e-06], - [ 2.60800e+01, 4.52600e-06, 3.15800e-06, 1.78300e-06], - [ 5.18700e-01, -1.04200e-07, -7.27200e-08, -4.10500e-08], - [ 1.42200e-01, 2.44100e-08, 1.70300e-08, 9.61400e-09], - [ 4.04000e-02, 1.32600e-08, 9.25300e-09, 5.22400e-09], - [ 1.26100e-02, 2.11200e-09, 1.47400e-09, 8.32100e-10]], - options='duplicate') -# Reaction index: Chemkin #2057; RMG #51195 -# PDep reaction: PDepNetwork #646 -# Flux pairs: C2H4(103), C2H4(103); CH2O(86), [CH2][O](2650); - -# Reaction 2056 -chebyshev_reaction('CH2O(86) + C2H4(103) (+ M) <=> [CH2][O](2650) + C2H4(103) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.71700e+01, -6.60800e-06, -4.61100e-06, -2.60300e-06], - [ 2.65500e+01, 4.30600e-06, 3.00400e-06, 1.69600e-06], - [ 4.82400e-01, -9.47200e-08, -6.60900e-08, -3.73100e-08], - [ 1.45300e-01, 2.48500e-08, 1.73400e-08, 9.78900e-09], - [ 4.41900e-02, 1.24500e-08, 8.68700e-09, 4.90400e-09], - [ 1.37300e-02, 1.96200e-09, 1.36900e-09, 7.72900e-10]]) -# Reaction index: Chemkin #2058; RMG #53453 -# PDep reaction: PDepNetwork #720 -# Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), [CH2][O](2650); - -# Reaction 2057 -chebyshev_reaction('CH2O(86) + CH2O(86) (+ M) <=> [CH2][O](2650) + [CH2][O](2650) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-4.86800e+01, -2.28000e-01, -1.29900e-01, -4.73600e-02], - [ 4.62300e+01, 2.02400e-01, 1.09400e-01, 3.42300e-02], - [-1.70200e-01, 2.29000e-02, 1.71700e-02, 9.98300e-03], - [-8.17900e-02, -4.24300e-03, -1.51700e-03, 4.18600e-04], - [-2.94500e-02, -3.28200e-03, -1.95600e-03, -7.51300e-04], - [-7.02400e-03, -1.29500e-03, -8.36600e-04, -3.95300e-04]]) -# Reaction index: Chemkin #2059; RMG #53774 -# PDep reaction: PDepNetwork #719 -# Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); - -# Reaction 2058 -chebyshev_reaction('CH2O(86) + CH2O(86) (+ M) <=> CH2O(86) + [CH2][O](2650) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.19400e+01, -5.88500e-06, -4.10700e-06, -2.31800e-06], - [ 4.67700e+01, 4.03700e-06, 2.81700e-06, 1.59000e-06], - [ 1.60200e-01, -3.53600e-08, -2.46700e-08, -1.39200e-08], - [ 5.33600e-02, 4.31700e-08, 3.01200e-08, 1.70000e-08], - [ 1.23100e-02, 1.92900e-08, 1.34600e-08, 7.60000e-09], - [ 2.19700e-03, 4.72700e-09, 3.29900e-09, 1.86200e-09]], - options='duplicate') -# Reaction index: Chemkin #2060; RMG #54004 -# PDep reaction: PDepNetwork #718 -# Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); - -# Reaction 2059 -chebyshev_reaction('CH2O(86) + CH2O(86) (+ M) <=> CH2O(86) + [CH2][O](2650) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-5.22200e+01, -7.31200e-06, -5.10200e-06, -2.88000e-06], - [ 4.68000e+01, 4.82500e-06, 3.36600e-06, 1.90000e-06], - [ 1.75500e-01, -1.19100e-07, -8.30700e-08, -4.68900e-08], - [ 7.20800e-02, 2.27000e-08, 1.58400e-08, 8.94100e-09], - [ 3.04100e-02, 1.45700e-08, 1.01700e-08, 5.73900e-09], - [ 1.17500e-02, 2.46900e-09, 1.72300e-09, 9.72600e-10]], - options='duplicate') -# Reaction index: Chemkin #2061; RMG #62027 -# PDep reaction: PDepNetwork #778 -# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); - -# Reaction 2060 -chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.57100e+01, -9.12800e-06, -6.36900e-06, -3.59600e-06], - [ 2.62300e+01, 6.12500e-06, 4.27400e-06, 2.41300e-06], - [ 5.45400e-01, -1.70900e-07, -1.19300e-07, -6.73200e-08], - [ 1.03400e-01, 1.74200e-08, 1.21500e-08, 6.86100e-09], - [ 2.13200e-02, 1.89600e-08, 1.32300e-08, 7.46700e-09], - [ 6.40400e-03, 3.81900e-09, 2.66500e-09, 1.50400e-09]], - options='duplicate') -# Reaction index: Chemkin #2062; RMG #62166 -# PDep reaction: PDepNetwork #777 -# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); - -# Reaction 2061 -chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.60100e+01, -5.94800e-06, -4.15000e-06, -2.34300e-06], - [ 2.55500e+01, 4.25300e-06, 2.96700e-06, 1.67500e-06], - [ 5.36500e-01, -1.31700e-07, -9.18700e-08, -5.18600e-08], - [ 1.37700e-01, -1.57400e-09, -1.09900e-09, -6.20400e-10], - [ 3.71100e-02, 8.22400e-09, 5.73800e-09, 3.24000e-09], - [ 1.55000e-02, 1.28100e-09, 8.94000e-10, 5.04700e-10]], - options='duplicate') -# Reaction index: Chemkin #2063; RMG #62253 -# PDep reaction: PDepNetwork #776 -# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); - -# Reaction 2062 -chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.62400e+01, -4.35100e-06, -3.03600e-06, -1.71400e-06], - [ 2.70100e+01, 2.89700e-06, 2.02200e-06, 1.14100e-06], - [ 5.27500e-01, -6.70500e-08, -4.67900e-08, -2.64100e-08], - [ 1.29000e-01, 9.76500e-09, 6.81300e-09, 3.84600e-09], - [ 1.65000e-02, 1.08000e-08, 7.53600e-09, 4.25400e-09], - [-9.23400e-04, 2.69800e-09, 1.88300e-09, 1.06300e-09]], - options='duplicate') -# Reaction index: Chemkin #2064; RMG #62336 -# PDep reaction: PDepNetwork #775 -# Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); - -# Reaction 2063 -chebyshev_reaction('CH2O(86) + C7H12O(3335) (+ M) <=> [CH2][O](2650) + C7H12O(3335) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.71300e+01, -9.68600e-06, -6.75900e-06, -3.81600e-06], - [ 2.73400e+01, 6.53000e-06, 4.55700e-06, 2.57200e-06], - [ 3.32700e-01, -1.84900e-07, -1.29000e-07, -7.28200e-08], - [ 6.80500e-02, 1.56200e-08, 1.09000e-08, 6.15400e-09], - [ 1.38900e-02, 1.99800e-08, 1.39400e-08, 7.87100e-09], - [ 5.25200e-03, 4.12100e-09, 2.87500e-09, 1.62300e-09]], - options='duplicate') -# Reaction index: Chemkin #2065; RMG #69326 -# PDep reaction: PDepNetwork #853 -# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); - -# Reaction 2064 -chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.75000e+01, -8.58000e-06, -5.98700e-06, -3.38000e-06], - [ 2.70200e+01, 5.75500e-06, 4.01500e-06, 2.26700e-06], - [ 5.60700e-01, -1.60100e-07, -1.11700e-07, -6.30700e-08], - [ 1.34900e-01, 1.67100e-08, 1.16600e-08, 6.58200e-09], - [ 3.36500e-02, 1.77700e-08, 1.24000e-08, 7.00200e-09], - [ 1.03000e-02, 3.54200e-09, 2.47100e-09, 1.39500e-09]], - options='duplicate') -# Reaction index: Chemkin #2066; RMG #69398 -# PDep reaction: PDepNetwork #852 -# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); - -# Reaction 2065 -chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.29800e+01, -2.04100e-01, -1.09700e-01, -3.49800e-02], - [ 2.52700e+01, 2.60100e-01, 1.34900e-01, 3.84700e-02], - [ 9.50200e-02, -3.61000e-02, -1.17700e-02, 3.12000e-03], - [ 2.90200e-02, -2.43400e-02, -1.49600e-02, -6.13500e-03], - [ 2.48300e-02, -1.69500e-04, -1.36100e-03, -1.70800e-03], - [ 1.41100e-02, 3.48100e-03, 1.92300e-03, 5.75800e-04]], - options='duplicate') -# Reaction index: Chemkin #2067; RMG #69515 -# PDep reaction: PDepNetwork #851 -# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); - -# Reaction 2066 -chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.49500e+01, -8.59800e-06, -6.00000e-06, -3.38700e-06], - [ 2.53200e+01, 5.76900e-06, 4.02500e-06, 2.27200e-06], - [ 4.92000e-01, -1.60800e-07, -1.12200e-07, -6.33200e-08], - [ 1.51900e-01, 1.66000e-08, 1.15800e-08, 6.53800e-09], - [ 5.97100e-02, 1.78700e-08, 1.24700e-08, 7.03900e-09], - [ 3.58400e-02, 3.60000e-09, 2.51200e-09, 1.41800e-09]], - options='duplicate') -# Reaction index: Chemkin #2068; RMG #69624 -# PDep reaction: PDepNetwork #850 -# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); - -# Reaction 2067 -chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.86500e+01, -8.42900e-06, -5.88100e-06, -3.32000e-06], - [ 2.69600e+01, 5.65100e-06, 3.94300e-06, 2.22600e-06], - [ 5.15400e-01, -1.56800e-07, -1.09400e-07, -6.17400e-08], - [ 1.60000e-01, 1.67900e-08, 1.17100e-08, 6.61200e-09], - [ 3.88900e-02, 1.75400e-08, 1.22400e-08, 6.90800e-09], - [ 9.81200e-03, 3.51300e-09, 2.45200e-09, 1.38400e-09]], - options='duplicate') -# Reaction index: Chemkin #2069; RMG #69706 -# PDep reaction: PDepNetwork #849 -# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); - -# Reaction 2068 -chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.19300e+01, -3.29500e-01, -1.79900e-01, -5.90900e-02], - [ 2.55600e+01, 2.35000e-01, 1.13800e-01, 2.38000e-02], - [ 2.06500e-01, 5.02600e-02, 3.36100e-02, 1.58800e-02], - [ 1.39000e-02, 7.86100e-03, 7.38700e-03, 5.48600e-03], - [-2.44200e-02, -2.17700e-04, 5.55700e-04, 1.00900e-03], - [-1.30200e-02, -7.20400e-04, -5.48500e-04, -2.52500e-04]], - options='duplicate') -# Reaction index: Chemkin #2070; RMG #69826 -# PDep reaction: PDepNetwork #848 -# Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); - -# Reaction 2069 -chebyshev_reaction('CH2O(86) + C6H6O(1445) (+ M) <=> [CH2][O](2650) + C6H6O(1445) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.63300e+01, -8.42900e-06, -5.88100e-06, -3.32000e-06], - [ 2.60500e+01, 5.65200e-06, 3.94300e-06, 2.22600e-06], - [ 5.72500e-01, -1.56500e-07, -1.09200e-07, -6.16500e-08], - [ 1.36600e-01, 1.69600e-08, 1.18400e-08, 6.68200e-09], - [ 4.04400e-02, 1.76700e-08, 1.23300e-08, 6.95900e-09], - [ 8.21200e-03, 3.60400e-09, 2.51500e-09, 1.42000e-09]], - options='duplicate') -# Reaction index: Chemkin #2071; RMG #73942 -# PDep reaction: PDepNetwork #879 -# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); - -# Reaction 2070 -chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.53100e+01, -4.87500e-05, -3.40200e-05, -1.92000e-05], - [ 2.53800e+01, 4.65800e-05, 3.25000e-05, 1.83500e-05], - [ 5.00200e-01, -3.08300e-06, -2.15100e-06, -1.21400e-06], - [ 1.27300e-01, -1.05200e-06, -7.34200e-07, -4.14500e-07], - [ 2.26000e-02, -1.45000e-07, -1.01200e-07, -5.71400e-08], - [ 2.92400e-03, 8.22600e-09, 5.73800e-09, 3.23800e-09]], - options='duplicate') -# Reaction index: Chemkin #2072; RMG #74033 -# PDep reaction: PDepNetwork #878 -# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); - -# Reaction 2071 -chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.38200e+01, -1.03100e-03, -7.18400e-04, -4.04600e-04], - [ 2.69900e+01, -3.39500e-04, -2.36100e-04, -1.32400e-04], - [ 1.35700e-01, 4.86900e-04, 3.39500e-04, 1.91400e-04], - [-1.45800e-01, 4.84200e-04, 3.37300e-04, 1.89700e-04], - [-1.39900e-01, 2.63800e-04, 1.83600e-04, 1.03100e-04], - [-6.84700e-02, 8.14400e-05, 5.65700e-05, 3.16600e-05]], - options='duplicate') -# Reaction index: Chemkin #2073; RMG #74101 -# PDep reaction: PDepNetwork #877 -# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); - -# Reaction 2072 -chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.14400e+01, -1.03300e-01, -6.70300e-02, -3.26800e-02], - [ 2.57500e+01, 7.48500e-02, 4.73400e-02, 2.18000e-02], - [ 2.19900e-01, 2.22400e-02, 1.50100e-02, 7.90200e-03], - [-9.90600e-02, 6.27300e-03, 4.42300e-03, 2.53100e-03], - [-6.60500e-02, -2.63600e-04, -3.76900e-05, 1.29200e-04], - [-7.77200e-03, -2.20700e-03, -1.41600e-03, -6.68900e-04]], - options='duplicate') -# Reaction index: Chemkin #2074; RMG #76176 -# PDep reaction: PDepNetwork #876 -# Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); - -# Reaction 2073 -chebyshev_reaction('CH2O(86) + C6H8O(4569) (+ M) <=> [CH2][O](2650) + C6H8O(4569) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.78100e+01, -9.66300e-06, -6.74300e-06, -3.80600e-06], - [ 2.81200e+01, 6.45500e-06, 4.50400e-06, 2.54300e-06], - [ 1.95100e-01, -4.94300e-08, -3.44900e-08, -1.94600e-08], - [ 5.97700e-02, -4.55500e-08, -3.17800e-08, -1.79400e-08], - [ 1.43300e-02, 2.59600e-08, 1.81100e-08, 1.02300e-08], - [ 3.87700e-03, 5.92700e-09, 4.13600e-09, 2.33500e-09]], - options='duplicate') -# Reaction index: Chemkin #2075; RMG #107061 -# PDep reaction: PDepNetwork #1466 -# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); - -# Reaction 2074 -chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.30500e+01, -2.30600e-01, -1.24100e-01, -3.96200e-02], - [ 2.56300e+01, 2.84800e-01, 1.46800e-01, 4.07200e-02], - [ 3.35400e-02, -2.68800e-02, -4.75800e-03, 7.26000e-03], - [-2.13200e-02, -3.18100e-02, -1.88500e-02, -7.06300e-03], - [ 6.08000e-03, -1.89600e-03, -2.89800e-03, -2.81100e-03], - [ 5.97600e-03, 6.30200e-03, 3.25400e-03, 7.55700e-04]], - options='duplicate') -# Reaction index: Chemkin #2076; RMG #107136 -# PDep reaction: PDepNetwork #1465 -# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); - -# Reaction 2075 -chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.42500e+01, -3.58900e-01, -1.89000e-01, -5.62600e-02], - [ 2.64700e+01, 2.73900e-01, 1.28900e-01, 2.43600e-02], - [ 1.23500e-01, 6.57600e-02, 4.28100e-02, 1.91300e-02], - [-6.72600e-02, 9.94500e-03, 9.20600e-03, 6.66100e-03], - [-5.22800e-02, -4.64000e-03, -1.60100e-03, 5.95800e-04], - [-1.44000e-02, -5.03300e-03, -2.89600e-03, -9.83000e-04]], - options='duplicate') -# Reaction index: Chemkin #2077; RMG #107222 -# PDep reaction: PDepNetwork #1464 -# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); - -# Reaction 2076 -chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.19300e+01, -3.52000e-01, -1.85800e-01, -5.55400e-02], - [ 2.54300e+01, 2.73400e-01, 1.30900e-01, 2.67900e-02], - [ 3.00400e-02, 7.58200e-02, 4.74700e-02, 2.01500e-02], - [-1.34800e-01, 1.05700e-02, 1.01300e-02, 7.45000e-03], - [-9.06300e-02, -7.05400e-03, -2.71800e-03, 4.55100e-04], - [-2.97400e-02, -7.52300e-03, -4.37200e-03, -1.54700e-03]], - options='duplicate') -# Reaction index: Chemkin #2078; RMG #107301 -# PDep reaction: PDepNetwork #1463 -# Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); - -# Reaction 2077 -chebyshev_reaction('CH2O(86) + C6H8O(1809) (+ M) <=> [CH2][O](2650) + C6H8O(1809) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-2.37900e+01, -1.14400e-01, -7.02000e-02, -3.04400e-02], - [ 2.60600e+01, 1.46800e-01, 8.83200e-02, 3.65100e-02], - [ 6.13200e-02, -2.20600e-02, -1.07000e-02, -1.81200e-03], - [-2.34300e-02, -1.37700e-02, -9.30800e-03, -4.81000e-03], - [ 1.01500e-02, 6.27400e-04, -7.08700e-06, -4.36200e-04], - [ 1.45800e-02, 3.17300e-03, 2.02100e-03, 9.32600e-04]], - options='duplicate') -# Reaction index: Chemkin #2079; RMG #116725 -# PDep reaction: PDepNetwork #609 -# Flux pairs: C6H8O(3458), C8H11O(10); C3H6(177), R1_44(40); - -# Reaction 2078 -chebyshev_reaction('C3H6(177) + C6H8O(3458) (+ M) <=> R1_44(40) + C8H11O(10) (+ M)', - Tmin=300.0, Tmax=2010.0, - Pmin=(0.01, 'atm'), Pmax=(98.692, 'atm'), - coeffs=[[-3.05000e+01, -5.28000e-09, -3.68400e-09, -2.08000e-09], - [ 2.56500e+01, 3.12400e-09, 2.18000e-09, 1.23100e-09], - [ 1.77800e-01, 6.15400e-11, 4.29400e-11, 2.42400e-11], - [-2.26900e-03, -6.09300e-12, -4.24200e-12, -2.39100e-12], - [-9.63300e-03, 4.14100e-12, 2.88400e-12, 1.62800e-12], - [-5.34500e-03, 2.32900e-12, 1.63700e-12, 9.30800e-13]]) diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp deleted file mode 100755 index fc3fc70..0000000 --- a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.inp +++ /dev/null @@ -1,25971 +0,0 @@ -ELEMENTS - H - D /2.014/ - T /3.016/ - C - CI /13.003/ - O - OI /17.999/ - N - Ne - Ar - He - Si - S - F - Cl - Br - I - X /195.083/ -END - -SPECIES - N2 ! N2 - Ne ! Ne - 2BF(1) ! 2BF(1) - 2BF_radical_0(2) ! 2BF_radical_0(2) - 2BF_peroxyl_0(3) ! 2BF_peroxyl_0(3) - 2BF_radical_1(4) ! 2BF_radical_1(4) - 2BF_peroxyl_1(5) ! 2BF_peroxyl_1(5) - 2BF_radical_2(6) ! 2BF_radical_2(6) - 2BF_peroxyl_2(7) ! 2BF_peroxyl_2(7) - 2BF_radical_3(8) ! 2BF_radical_3(8) - 2BF_peroxyl_3(9) ! 2BF_peroxyl_3(9) - C8H11O(10) ! 2BF_radical_4(10) - C8H11O3(11) ! 2BF_peroxyl_4(11) - C8H11O(12) ! 2BF_radical_5(12) - C8H11O3(13) ! 2BF_peroxyl_5(13) - C8H11O(14) ! 2BF_radical_6(14) - C8H11O3(15) ! 2BF_peroxyl_6(15) - O2(16) ! O2(16) - hydroperoxyl(17) ! hydroperoxyl(17) - OH_rad(18) ! OH_rad(18) - H_rad(19) ! H_rad(19) - PB8(20) ! PB8(20) - PB9(21) ! PB9(21) - PB10(22) ! PB10(22) - H2(23) ! H2(23) - O(26) ! O(26) - H2O(27) ! H2O(27) - H2O2(28) ! H2O2(28) - R1_44(40) ! R1_44(40) - P1_44(41) ! P1_44(41) - P3-2(60) ! P3-2(60) - CH2CHO(73) ! CH2CHO(73) - CH2CHCHO(84) ! CH2CHCHO(84) - CH2O(86) ! CH2O(86) - hcch(101) ! hcch(101) - C2H4(103) ! C2H4(103) - CH3CO(104) ! CH3CO(104) - CH2CO(107) ! CH2CO(107) - CO(108) ! CO(108) - CH3O2(122) ! CH3O2(122) - C2H5(127) ! C2H5(127) - C2H5O2(128) ! C2H5O2(128) - CHCHO(145) ! CHCHO(145) - C3H3(149) ! C3H3(149) - NC3H7(175) ! NC3H7(175) - IC3H7(176) ! IC3H7(176) - C3H6(177) ! C3H6(177) - NC3H7O2(178) ! NC3H7O2(178) - NC3H7O2H(179) ! NC3H7O2H(179) - IC3H7O2(180) ! IC3H7O2(180) - C4H5-N(188) ! C4H5-N(188) - C3H6OOH1-3(195) ! C3H6OOH1-3(195) - NC3H7O(261) ! NC3H7O(261) - PC4H9(264) ! PC4H9(264) - C4H8-1(270) ! C4H8-1(270) - CdCCdCCJdO(406) ! CdCCdCCJdO(406) - c-C4H5(852) ! c-C4H5(852) - cC6H8-13(1049) ! cC6H8-13(1049) - C6H8(1196) ! C6H8(1196) - C8H12O(1300) ! CCCC[C]=CC=C[O](1300) - C6H7O(1325) ! [CH2]CC1=CC=CO1(1325) - C5H5O(1326) ! [CH2]C1=CC=CO1(1326) - C8H12O(1331) ! CCCCC1=CC[C-]=[O+]1(1331) - C8H12O(1334) ! CCCCC1=CC1C=O(1334) - C8H13O(1335) ! CCCCC1=C[CH]CO1(1335) - C8H12O(1339) ! CCCCC=CC=C=O(1339) - C8H11O(1346) ! CCCC[C]=CC=C=O(1346) - C5H5O(1347) ! C=[C]C=CC=O(1347) - C#CCCCC(1348) ! C#CCCCC(1348) - C8H12O(1354) ! CCCCC=C[C]=C[O](1354) - C8H12O(1363) ! CCCCC=C=CC=O(1363) - C8H10O(1374) ! C=CCCC1=CC=CO1(1374) - C8H10O(1397) ! CC=CCC1=CC=CO1(1397) - C8H10O(1422) ! CCC=CC1=CC=CO1(1422) - C7H8O(1423) ! C=CCC1=CC=CO1(1423) - C8H11O(1433) ! [CH2]C(CC)C1=CC=CO1(1433) - C8H11O(1442) ! CCC1CC12[CH]C=CO2(1442) - C6H6O(1445) ! C=CC1=CC=CO1(1445) - C8H12O(1531) ! CCCCC1C=C=CO1(1531) - C8H13O(1572) ! [CH]=CCC(=O)CCCC(1572) - C8H13O(1583) ! CCCC[C]=CCC=O(1583) - C5H5O3(1619) ! [O]OCC1=CC=CO1(1619) - C5H5O3(1620) ! C=C1OC=CC1O[O](1620) - C5H5O3(1621) ! C=C1C=CC(O[O])O1(1621) - C5H6O3(1629) ! C=C1OC=CC1OO(1629) - C5H6O3(1630) ! C=C1C=CC(OO)O1(1630) - C5H5O2(1649) ! C=C1C=CC([O])O1(1649) - C5H5O3(1665) ! C=C1[C]=CC(OO)O1(1665) - C8H11O(1730) ! CCCCC1=CC1[C]=O(1730) - C8H12O(1732) ! CCCCC1[C]C1C=O(1732) - C5H5O3(1765) ! OOCC1=[C]C=CO1(1765) - C6H7O(1777) ! [CH2]C=C1C=CCO1(1777) - C6H7O(1785) ! [CH]1C=COC12CC2(1785) - C6H7O(1786) ! CC=C1C=C[CH]O1(1786) - C6H8O(1809) ! CCC1=CC=CO1(1809) - C8H12O(1825) ! CCCCC1C=C1C=O(1825) - C7H8O(1844) ! CC=CC1=CC=CO1(1844) - C8H10O(1884) ! CC[C]CC1=CC=CO1-2(1884) - C8H10O(1890) ! C=CC(C)C1=CC=CO1(1890) - C6H7O(1912) ! CC1[C]2OC=CC21(1912) - C6H8O(1955) ! CC=C1C=CCO1(1955) - C6H7O3(1957) ! CC=C1C=CC(O[O])O1(1957) - C6H7O3(1959) ! CC(O[O])C1=CC=CO1(1959) - C5H5O(2020) ! C=C[C]=CC=O(2020) - C5H5O(2021) ! C=CC=C=C[O](2021) - C6H11O(2185) ! C=C([O])CCCC(2185) - C8H13O(2200) ! C=CC=C([O])CCCC(2200) - C6H7O3(2382) ! CC(OO)C1=C[C]=CO1(2382) - [CH2][O](2650) ! [CH2][O](2650) - C8H13O2(2655) ! CCCCC1(O)[CH]C=CO1(2655) - C8H13O2(2658) ! CCCCC1=C[CH]C(O)O1(2658) - C8H13O2(2692) ! CCCCC(O)=CC=C[O](2692) - C2H2O(2693) ! C1=CO1(2693) - C6H6O(2697) ! [CH2]C=[C]C=CC=O(2697) - C6H10(2733) ! [C]=CCCCC(2733) - C8H13O2(2841) ! CCCCC([O])=CC=CO(2841) - C8H12O2(2847) ! CCCCC1=CC=C(O)O1(2847) - C8H12O2(2871) ! CCCC=C1C=CC(O)O1(2871) - C6H11O(3037) ! CC[CH]CC(C)=O(3037) - C5H5O3(3170) ! C=CC(C=C=O)O[O](3170) - C8H12O2(3189) ! CCCC=C([O])[CH]C=CO(3189) - C8H12O2(3210) ! CCCCC(=O)C=CC=O(3210) - C5H5O2(3323) ! C=C([O])C=CC=O(3323) - C7H12O(3335) ! C=CC(=O)CCCC(3335) - C4H5(3388) ! [CH2]C1C=C1(3388) - C4H5(3408) ! [CH]1C2CC12(3408) - C6H8O(3457) ! C=C1OC=CC1C(3457) - C6H8O(3458) ! C=C1C=CC(C)O1(3458) - C8H12O2(3461) ! CCCC[C]=C[CH]C(=O)O(3461) - C8H11O2(3480) ! CCCCC1=C[CH]C(=O)O1(3480) - C8H12O2(3499) ! CCCC1C(=O)C=CC1O(3499) - C8H12O2(3525) ! CCC=CC1=CCC(O)O1(3525) - C8H12O2(3585) ! CCC=CC([O])=CC[CH]O(3585) - C8H12O2(3601) ! CCCC1OC1=CC=CO(3601) - C8H11O(3608) ! [CH]=C(C=C=O)CCCC(3608) - C8H11O(3731) ! C=C(C=C=O)C[CH]CC(3731) - C7H8O(3872) ! CC1C=C=CC=CO1(3872) - C4H5O2(4012) ! [O]OC1C=CC1(4012) - C8H12O2(4192) ! CC=CC=C1CCC(O)O1(4192) - C8H10O(4207) ! C=CCC=C1C=CCO1(4207) - C[C]CC(4509) ! C[C]CC(4509) - C8H10O(4557) ! [CH2]C=CC(=O)C=C[CH]C(4557) - C6H8O(4568) ! C=C1OC1C=CC(4568) - C6H8O(4569) ! CC1C=CC(=O)C1(4569) - C6H8O(4572) ! C=C([O])[CH]C=CC(4572) - C7H8O(4707) ! C=CC=C1C=CCO1(4707) - C7H8O(4713) ! C[C]CC1=CC=CO1(4713) - C7H8O(4796) ! C=CC1CC=CC1=O(4796) - C7H8O(4797) ! C=CC=C1OC1C=C(4797) - C7H8O(4800) ! [CH2]C=CC([O])=CC=C(4800) - C6H8O(5069) ! CC=CC=C1CO1(5069) - C6H8O(5080) ! CC=CC1CC1=O(5080) - C8H13O(5152) ! CC=CC([O])=CCCC(5152) - C8H10O(5215) ! [CH2]C=CC([O])=CCC=C(5215) - C8H10O(5230) ! C=CCC=C1OC1C=C(5230) - C8H10O(5314) ! C=CCC1C(=O)C1C=C(5314) - C8H10O(5316) ! C=CC=C1OC1CC=C(5316) - C6H8O(5930) ! C=CC(=O)C=CC(5930) - C5H5O5(5963) ! [O]OC1=C(COO)OC=C1(5963) - C5H4O4(5985) ! O=CC1=C(OO)C=CO1(5985) - C6H8O(6376) ! [CH2]C=CC([O])=CC(6376) - C3H5O(6833) ! [CH2]C=CO(6833) - C6H8(6849) ! [CH2]C=CC=C[CH2](6849) - C5H3O3(7177) ! [O]C1=C(C=O)OC=C1(7177) - C6H8O(7194) ! CC1C=CCC1=O(7194) - C5H3O3(7265) ! O=[C]C1OC=CC1=O(7265) - C4H3O2(7266) ! [O]C1=COC=C1(7266) - C5H3O5(7308) ! [O]OC1(C=O)OC=CC1=O(7308) - C4H3O4(7310) ! [O]OC1OC=CC1=O(7310) - C8H11O(7414) ! C=C1C=C([O])C(CC)C1(7414) - C7H8O(7420) ! C=CCC(=C)C=C=O(7420) - C4H5O2(7484) ! O=[C]CC=CO(7484) - C6H8O(7508) ! C=[C]C(C)C=C[O](7508) - C4H3O4(7617) ! [O]C1=CC2OOC1O2(7617) - C8H10O(8037) ! CC=CC=C1C=CCO1(8037) - C8H10O(8046) ! C=CC1OC1=CC=CC(8046) - C8H10O(8231) ! C=CC=C1C=CC(C)O1(8231) - C8H10O(8367) ! C=CCC1=CC=C(C)O1(8367) - C8H11O(8514) ! CCC1=C([O])C=C(C)C1(8514) - C6H8O(8619) ! CC1CC=CC1=O(8619) - C6H8O(8620) ! C=CC1OC1=CC(8620) - C5H6O3(8639) ! C=C1OC1C=COO(8639) - C5H6O3(8642) ! C=C([O])C=C[CH]OO(8642) - C6H8O(8883) ! C=CC=C1OC1C(8883) - C8H13O2(10272) ! CCCCC(O)=CC[C]=O(10272) - C7H13O(10279) ! [CH2]C=C(O)CCCC(10279) - C4H6O(10309) ! C=CC(=C)O(10309) - C4H5O(10382) ! [CH2]C(=O)C=C(10382) - C7H8O(13162) ! C=C(C=C=O)C[C]C(13162) - C7H8O3(13179) ! C=CCC(=C)C1OOC1=O(13179) - C8H11O(13262) ! CCC1=CC(C)C=C1[O](13262) - C7H8O(13282) ! C=C1CC(C)=CC1=O(13282) - C6H8(14272) ! C=CC1C=CC1(14272) - C5H6O3(14455) ! OOC=CC=C1CO1(14455) - C5H5O2(14481) ! CC(=O)C=C=C[O](14481) - C5H5O2(14491) ! CC(=O)[CH]C=C=O(14491) - C5H5O2(14579) ! CC1=C[CH]C(=O)O1(14579) - C4H5O(14585) ! [CH]=CC(C)=O(14585) - C6H6O(14760) ! O=C=CC=C1CC1(14760) - C5H5O4(14916) ! [O]OCC1=CC2OC2O1(14916) - C6H6O(15175) ! [CH2]C([CH2])=CC=C=O(15175) - C6H6O(15289) ! C=C1C=CC(=O)C1(15289) - C5H5O4(16142) ! CC1=CC(O[O])C(=O)O1(16142) - C5H5O2(16623) ! C=C1[CH]C2OC2O1(16623) - C5H5O4(16667) ! C=C1OC2OC2C1O[O](16667) - C4H5O3(17401) ! C=CC(=O)CO[O](17401) - C4H5O3(17405) ! [O]C1=CCOOC1(17405) - C4H4O3(18324) ! O=C1C=COOC1(18324) - C4H5O5(18665) ! [O]OC1COOCC1=O(18665) - C4H4O3(18964) ! [O]CC([O])=CC=O(18964) - C4H4O3(18981) ! O=CC1OCC1=O(18981) - C4H4O3(19091) ! O=C1COC=CO1(19091) -END - - - -THERM ALL - 300.000 1000.000 5000.000 - -! Thermo library: primaryThermoLibrary -N2 N 2 G 200.000 6000.000 1000.00 1 - 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 --9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 - 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 - -! Thermo library: primaryThermoLibrary -Ne Ne 1 G 200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 - -! Thermo library: 2BF_xmr_2038 -2BF(1) C 8H 12O 1 G 10.000 3000.000 1008.11 1 - 5.70450000E+00 6.51379000E-02-3.40890000E-05 8.60736000E-09-8.48922000E-13 2 --2.25738000E+04-4.01328000E+00 3.90496000E+00 3.76613000E-02 5.83018000E-05 3 --8.65530000E-08 3.11968000E-11-2.04519000E+04 1.34074000E+01 4 - -! Thermo library: 2BF_xmr_2038 -2BF_radical_0(2) C 8H 11O 1 G 10.000 3000.000 993.32 1 - 6.84107000E+00 6.13580000E-02-3.27548000E-05 8.42841000E-09-8.45848000E-13 2 - 2.24020000E+03-7.91383000E+00 3.76431000E+00 4.40585000E-02 3.82022000E-05 3 --6.92841000E-08 2.62859000E-11 4.31615000E+03 1.42819000E+01 4 - -! Thermo library: 2BF_thermo -2BF_peroxyl_0(3) C 8H 11O 3 G 10.000 3000.000 377.58 1 - 4.46138000E-02 8.65149000E-02-5.37043000E-05 1.58421000E-08-1.79207000E-12 2 --1.32676000E+04 3.61658000E+01 2.65010000E+00 1.49705000E-01-6.65416000E-04 3 - 1.73271000E-06-1.56018000E-09-1.41115000E+04 1.75631000E+01 4 - -! Thermo library: 2BF_thermo -2BF_radical_1(4) C 8H 11O 1 G 10.000 3000.000 1168.56 1 - 1.26148000E+01 4.79503000E-02-2.24101000E-05 5.00658000E-09-4.34672000E-13 2 --1.35806000E+03-3.85373000E+01 3.96059000E+00 4.53369000E-02 2.23246000E-05 3 --4.41223000E-08 1.51265000E-11 2.86555000E+03 1.39800000E+01 4 - -! Thermo library: 2BF_thermo -2BF_peroxyl_1(5) C 8H 11O 3 G 10.000 3000.000 1510.64 1 - 2.81431000E+01 2.90540000E-02-1.04740000E-05 1.63348000E-09-7.90620000E-14 2 --2.59704000E+04-1.18125000E+02 3.54086000E+00 8.01163000E-02-4.71942000E-05 3 - 1.16680000E-08-7.18510000E-13-1.69306000E+04 1.60338000E+01 4 - -! Thermo library: 2BF_xmr_2038 -2BF_radical_2(6) C 8H 11O 1 G 10.000 3000.000 1103.56 1 - 1.01987000E+01 5.38551000E-02-2.68185000E-05 6.43151000E-09-6.02857000E-13 2 - 2.77152000E+02-2.46875000E+01 3.85377000E+00 4.62583000E-02 2.50925000E-05 3 --5.00500000E-08 1.78835000E-11 3.54055000E+03 1.49892000E+01 4 - -! Thermo library: 2BF_thermo -2BF_peroxyl_2(7) C 8H 11O 3 G 10.000 3000.000 389.32 1 - 1.76811000E+00 8.49098000E-02-5.39190000E-05 1.63570000E-08-1.90172000E-12 2 --1.62034000E+04 2.40148000E+01 3.09608000E+00 9.20506000E-02-1.61511000E-04 3 - 3.37721000E-07-2.96316000E-10-1.64643000E+04 1.68378000E+01 4 - -! Thermo library: 2BF_xmr_2038 -2BF_radical_3(8) C 8H 11O 1 G 10.000 3000.000 902.46 1 - 4.00008000E+00 6.72498000E-02-3.73508000E-05 9.98813000E-09-1.03859000E-12 2 --5.53085000E+03 6.52983000E+00 3.75592000E+00 3.83403000E-02 6.05500000E-05 3 --9.91582000E-08 3.93984000E-11-4.26546000E+03 1.44493000E+01 4 - -! Thermo library: 2BF_thermo -2BF_peroxyl_3(9) C 8H 11O 3 G 10.000 3000.000 386.56 1 - 9.80000000E-01 8.65417000E-02-5.47219000E-05 1.65303000E-08-1.91478000E-12 2 --1.48238000E+04 2.64952000E+01 3.10992000E+00 9.19460000E-02-1.82184000E-04 3 - 4.20009000E-07-3.81631000E-10-1.51936000E+04 1.55918000E+01 4 - -! Thermo library: 2BF_xmr_2038 -C8H11O(10) C 8H 11O 1 G 10.000 3000.000 1043.84 1 - 7.35208000E+00 5.88699000E-02-3.03055000E-05 7.52131000E-09-7.29411000E-13 2 - 1.14719000E+04-1.11355000E+01 3.88756000E+00 3.99830000E-02 4.30535000E-05 3 --6.88490000E-08 2.46310000E-11 1.39474000E+04 1.41207000E+01 4 - -! Thermo library: 2BF_thermo -C8H11O3(11) C 8H 11O 3 G 10.000 3000.000 393.24 1 - 1.76073000E+00 8.36300000E-02-5.21181000E-05 1.55376000E-08-1.77993000E-12 2 --1.23422000E+04 2.53840000E+01 2.91218000E+00 1.13589000E-01-3.25355000E-04 3 - 7.48250000E-07-6.38926000E-10-1.27550000E+04 1.68069000E+01 4 - -! Thermo library: 2BF_thermo -C8H11O(12) C 8H 11O 1 G 10.000 3000.000 393.64 1 --8.63430000E-01 7.76301000E-02-4.72707000E-05 1.38256000E-08-1.55956000E-12 2 - 1.44095000E+04 3.54119000E+01 3.25593000E+00 7.98923000E-02-2.24018000E-04 3 - 5.97901000E-07-5.53339000E-10 1.37433000E+04 1.50370000E+01 4 - -! Thermo library: 2BF_thermo -C8H11O3(13) C 8H 11O 3 G 10.000 3000.000 384.69 1 - 1.32006000E+00 8.52985000E-02-5.36961000E-05 1.61254000E-08-1.85712000E-12 2 --1.20037000E+04 2.70007000E+01 2.93521000E+00 1.12400000E-01-3.30529000E-04 3 - 7.92494000E-07-6.99163000E-10-1.24528000E+04 1.65300000E+01 4 - -! Thermo library: 2BF_xmr_2038 -C8H11O(14) C 8H 11O 1 G 10.000 3000.000 1033.90 1 - 7.11559000E+00 5.95290000E-02-3.08681000E-05 7.71855000E-09-7.54051000E-13 2 - 1.14070000E+04-9.88611000E+00 3.86146000E+00 4.05851000E-02 4.23661000E-05 3 --6.90037000E-08 2.49309000E-11 1.37653000E+04 1.40723000E+01 4 - -! Thermo library: 2BF_thermo -C8H11O3(15) C 8H 11O 3 G 10.000 3000.000 393.93 1 - 2.59759000E+00 8.24234000E-02-5.17904000E-05 1.55521000E-08-1.79237000E-12 2 --1.25456000E+04 2.11523000E+01 2.89304000E+00 1.14317000E-01-3.06103000E-04 3 - 6.70796000E-07-5.60334000E-10-1.28397000E+04 1.65658000E+01 4 - -! Thermo library: 2BF_xmr_2038 -O2(16) O 2 G 10.000 3000.000 605.77 1 - 2.87463000E+00 2.17913000E-03-1.18345000E-06 2.87241000E-10-2.53743000E-14 2 --1.12768000E+03 7.69314000E+00 3.50744000E+00-4.44117000E-04 1.46095000E-06 3 - 1.61537000E-09-2.32265000E-12-1.23288000E+03 4.72185000E+00 4 - -! Thermo library: 2BF_xmr_2038 -hydroperoxyl(17) H 1O 2 G 10.000 3000.000 890.74 1 - 3.06580000E+00 4.28610000E-03-2.19419000E-06 5.59192000E-10-5.61623000E-14 2 - 1.27028000E+02 8.84499000E+00 4.02887000E+00-1.75807000E-03 1.08796000E-05 3 --1.13928000E-08 3.90654000E-12 2.36689000E+01 4.69305000E+00 4 - -! Thermo library: primaryThermoLibrary -OH_rad(18) H 1O 1 G 100.000 5000.000 1145.76 1 - 3.07193724E+00 6.04019842E-04-1.39805946E-08-2.13440809E-11 2.48061363E-15 2 - 3.57938792E+03 4.57801470E+00 3.51456839E+00 2.92734266E-05-5.32150589E-07 3 - 1.01947520E-09-3.85939401E-13 3.41425418E+03 2.10434756E+00 4 - -! Thermo library: 2BF_xmr_2038 -H_rad(19) H 1 G 10.000 3000.000 1363.47 1 - 2.50000000E+00-1.01797000E-13 8.37580000E-17-2.93808000E-20 3.72101000E-24 2 - 2.54726000E+04-4.61279000E-01 2.50000000E+00-1.52660000E-15 6.32260000E-18 3 --7.59355000E-21 2.67359000E-24 2.54726000E+04-4.61279000E-01 4 - -! Thermo library: 2BF_thermo -PB8(20) C 8H 13O 1 G 10.000 3000.000 1165.10 1 - 1.10350000E+01 5.69675000E-02-2.80338000E-05 6.69814000E-09-6.29114000E-13 2 --1.37623000E+04-2.98877000E+01 3.46160000E+00 6.30024000E-02-1.00978000E-05 3 --1.82735000E-08 7.88527000E-12-1.06424000E+04 1.36226000E+01 4 - -! Thermo library: 2BF_xmr_2038 -PB9(21) C 8H 13O 1 G 10.000 3000.000 1070.71 1 - 7.94468000E+00 6.38405000E-02-3.21874000E-05 7.83327000E-09-7.45959000E-13 2 --7.57796000E+03-1.51862000E+01 3.87624000E+00 4.43522000E-02 4.37090000E-05 3 --6.96797000E-08 2.44172000E-11-4.71842000E+03 1.40047000E+01 4 - -! Thermo library: 2BF_xmr_2038 -PB10(22) C 8H 13O 1 G 10.000 3000.000 1017.57 1 - 6.09666000E+00 6.79147000E-02-3.54251000E-05 8.93323000E-09-8.81078000E-13 2 --7.40710000E+03-5.20510000E+00 3.77383000E+00 4.50342000E-02 4.54907000E-05 3 --7.49943000E-08 2.73338000E-11-5.27705000E+03 1.41852000E+01 4 - -! Thermo library: 2BF_xmr_2038 -H2(23) H 2 G 10.000 3000.000 623.74 1 - 3.68937000E+00-7.80622000E-04 9.41893000E-07-3.10580000E-10 3.39829000E-14 2 --1.09225000E+03-5.16378000E+00 3.49864000E+00 7.97066000E-05-2.54524000E-07 3 - 3.55708000E-11 2.69043000E-13-1.06140000E+03-4.27706000E+00 4 - -! Thermo library: primaryThermoLibrary -O(26) O 1 G 100.000 5000.000 4879.80 1 - 4.28461071E+00-1.45494649E-03 4.44804306E-07-6.04359642E-11 3.07921551E-15 2 - 2.74791187E+04-6.32199355E+00 2.50000000E+00-3.01680531E-12 3.74582141E-15 3 --1.50856878E-18 1.86626471E-22 2.92302441E+04 5.12616427E+00 4 - -! Thermo library: primaryThermoLibrary -H2O(27) H 2O 1 G 100.000 5000.000 1130.25 1 - 2.84324402E+00 2.75109591E-03-7.81037318E-07 1.07244983E-10-5.79403178E-15 2 --2.99586099E+04 5.91045648E+00 4.05763677E+00-7.87946473E-04 2.90880969E-06 3 --1.47523008E-09 2.12859005E-13-3.02815867E+04-3.11367464E-01 4 - -! Thermo library: 2BF_xmr_2038 -H2O2(28) H 2O 2 G 10.000 3000.000 507.22 1 - 3.38037000E+00 7.10001000E-03-3.93604000E-06 1.15634000E-09-1.36891000E-13 2 --1.80033000E+04 6.88803000E+00 3.99087000E+00 5.58638000E-04 2.05158000E-05 3 --3.76944000E-08 2.23204000E-11-1.80430000E+04 4.57614000E+00 4 - -! Thermo library: thermo_DFT_CCSDTF12_BAC -R1_44(40) C 1H 3 G 100.000 5000.000 697.62 1 - 3.09511278E+00 5.55429681E-03-1.88158726E-06 3.13334675E-10-2.05194880E-14 2 - 1.65426189E+04 4.20297391E+00 3.96043195E+00 5.92928228E-04 8.78579669E-06 3 --9.88036521E-09 3.63237415E-12 1.64218817E+04 3.39862211E-01 4 - -! Thermo library: primaryThermoLibrary -P1_44(41) C 1H 4 G 100.000 5000.000 1084.12 1 - 9.08269242E-01 1.14540800E-02-4.57173500E-06 8.29190911E-10-5.66314272E-14 2 --9.71997598E+03 1.39930745E+01 4.20541463E+00-5.35556659E-03 2.51123028E-05 3 --2.13762551E-08 5.97522768E-12-1.01619433E+04-9.21277081E-01 4 - -! Thermo library: CurranPentane -P3-2(60) C 4H 4O 1 G 200.000 6000.000 1000.00 1 - 9.38935000E+00 1.40291000E-02-5.07755000E-06 8.24137000E-10-4.95320000E-14 2 --8.68242000E+03-2.79163000E+01 8.47469000E-01 1.31774000E-02 5.99736000E-05 3 --9.71563000E-08 4.22734000E-11-5.36785000E+03 2.14945000E+01 4 - -! Thermo library: DFT_QCI_thermo -CH2CHO(73) C 2H 3O 1 G 100.000 5000.000 956.37 1 - 6.48044351E+00 7.73042681E-03-2.53955879E-06 4.69263847E-10-3.50507282E-14 2 --4.73736868E+02-9.05372685E+00 3.51486709E+00 4.49290877E-03 2.70701043E-05 3 --3.72717367E-08 1.43008535E-11 8.08796122E+02 8.86080936E+00 4 - -! Thermo library: DFT_QCI_thermo -CH2CHCHO(84) C 3H 4O 1 G 100.000 5000.000 1025.08 1 - 7.26657113E+00 1.39912594E-02-5.65427980E-06 1.07053308E-09-7.65806678E-14 2 --1.10866549E+04-1.37042087E+01 2.94493878E+00 1.75279708E-02 8.67185298E-06 3 --2.09295145E-08 8.38205841E-12-9.50047058E+03 1.06674828E+01 4 - -! Thermo library: thermo_DFT_CCSDTF12_BAC -CH2O(86) C 1H 2O 1 G 100.000 5000.000 1070.44 1 - 2.21173406E+00 7.94264082E-03-3.34192150E-06 6.28469298E-10-4.40429721E-14 2 --1.42974498E+04 1.13048439E+01 4.12927626E+00-4.08399272E-03 2.03228647E-05 3 --1.83523380E-08 5.37972022E-12-1.44294639E+04 3.22419098E+00 4 - -! Thermo library: thermo_DFT_CCSDTF12_BAC -hcch(101) C 2H 2 G 100.000 5000.000 962.80 1 - 5.02074597E+00 4.22475769E-03-1.42003334E-06 2.56112731E-10-1.84551193E-14 2 - 2.55666321E+04-6.22570892E+00 3.11332852E+00 6.02047394E-03 5.33071880E-06 3 --1.10298849E-08 4.62884091E-12 2.62179841E+04 4.37935015E+00 4 - -! Thermo library: thermo_DFT_CCSDTF12_BAC -C2H4(103) C 2H 4 G 100.000 5000.000 979.34 1 - 3.55651733E+00 1.10628981E-02-4.17027865E-06 7.85607582E-10-5.70078126E-14 2 - 4.32050194E+03 2.17769407E+00 3.97473969E+00-4.75872855E-03 4.16794056E-05 3 --4.51406211E-08 1.54230735E-11 4.91540645E+03 3.62422416E+00 4 - -! Thermo library: DFT_QCI_thermo -CH3CO(104) C 2H 3O 1 G 100.000 5000.000 1011.57 1 - 4.39397985E+00 1.04824038E-02-4.12729249E-06 7.69401606E-10-5.45062977E-14 2 --3.15698524E+03 3.46508801E+00 3.63678365E+00 4.50837192E-03 1.80297416E-05 3 --2.25973085E-08 7.88638441E-12-2.54495171E+03 9.39480956E+00 4 - -! Thermo library: DFT_QCI_thermo -CH2CO(107) C 2H 2O 1 G 100.000 5000.000 954.86 1 - 5.88243931E+00 5.80175442E-03-1.91267461E-06 3.35921095E-10-2.37401055E-14 2 --8.11472342E+03-6.74192146E+00 3.48302322E+00 8.32983950E-03 5.93439418E-06 3 --1.33942363E-08 5.73146242E-12-7.31353185E+03 6.51896559E+00 4 - -! Thermo library: 2BF_xmr_2038 -CO(108) C 1O 1 G 10.000 3000.000 773.46 1 - 2.99533000E+00 1.23260000E-03-2.41456000E-07-6.00794000E-11 1.88822000E-14 2 --1.43040000E+04 6.37948000E+00 3.50436000E+00-2.19687000E-04 2.86273000E-07 3 - 1.45777000E-09-1.10934000E-12-1.44180000E+04 3.82627000E+00 4 - -! Thermo library: 2BF_xmr_2038 -CH3O2(122) C 1H 3O 2 G 10.000 3000.000 485.87 1 - 2.07794000E+00 1.69081000E-02-9.17003000E-06 2.40375000E-09-2.45819000E-13 2 --2.34600000E+02 1.57953000E+01 3.97777000E+00 1.26632000E-03 3.91236000E-05 3 --6.38653000E-08 3.38549000E-11-4.19200000E+02 8.00122000E+00 4 - -! Thermo library: thermo_DFT_CCSDTF12_BAC -C2H5(127) C 2H 5 G 100.000 5000.000 1006.87 1 - 3.53785940E+00 1.37310801E-02-5.29559840E-06 9.71471553E-10-6.80280131E-14 2 - 1.26351582E+04 5.15538265E+00 3.68745369E+00 3.06903643E-03 2.55868181E-05 3 --2.94070149E-08 9.94048817E-12 1.31153653E+04 6.96689045E+00 4 - -! Thermo library: DFT_QCI_thermo -C2H5O2(128) C 2H 5O 2 G 100.000 5000.000 1009.29 1 - 7.15145375E+00 1.56282147E-02-6.04673667E-06 1.12072539E-09-7.93644919E-14 2 --5.83974985E+03-9.07472578E+00 2.88895036E+00 1.85231843E-02 1.04545896E-05 3 --2.35203950E-08 9.42795251E-12-4.26635662E+03 1.50608494E+01 4 - -! Thermo library: DFT_QCI_thermo -CHCHO(145) C 2H 2O 1 G 100.000 5000.000 969.35 1 - 7.73857770E+00 3.93436297E-03-1.33191249E-06 2.69037465E-10-2.15564636E-14 2 - 1.67208307E+04-1.46534127E+01 3.32152972E+00 9.95618464E-03 8.23604256E-06 3 --1.93001870E-08 8.37532054E-12 1.81505831E+04 9.47653313E+00 4 - -! Thermo library: 2BF_thermo_wo_rotors -C3H3(149) C 3H 3 G 10.000 3000.000 537.53 1 - 3.91782000E+00 1.50707000E-02-9.19614000E-06 2.84527000E-09-3.46567000E-13 2 - 4.08571000E+04 4.04168000E+00 3.94764000E+00 3.19149000E-03 5.64828000E-05 3 --1.18956000E-07 7.50654000E-11 4.10223000E+04 5.48290000E+00 4 - -! Thermo library: 2BF_xmr_2038 -NC3H7(175) C 3H 7 G 10.000 3000.000 884.51 1 - 1.27653000E+00 3.08464000E-02-1.61647000E-05 4.15729000E-09-4.21150000E-13 2 - 1.05485000E+04 1.92765000E+01 3.88543000E+00 1.15430000E-02 2.92989000E-05 3 --3.97022000E-08 1.46868000E-11 1.03806000E+04 8.66992000E+00 4 - -! Thermo library: DFT_QCI_thermo -IC3H7(176) C 3H 7 G 100.000 5000.000 1029.98 1 - 4.36582811E+00 2.14399422E-02-8.48558174E-06 1.56801566E-09-1.09812925E-13 2 - 8.03956499E+03 2.70055246E+00 3.23518579E+00 1.11016010E-02 2.80213867E-05 3 --3.59458757E-08 1.23657295E-11 9.05375554E+03 1.19813575E+01 4 - -! Thermo library: 2BF_xmr_2038 -C3H6(177) C 3H 6 G 10.000 3000.000 535.91 1 --3.01518000E-01 3.06041000E-02-1.68588000E-05 4.54589000E-09-4.80696000E-13 2 - 1.41826000E+03 2.51380000E+01 4.01917000E+00-1.64489000E-03 7.34043000E-05 3 --1.07739000E-07 5.18992000E-11 9.55155000E+02 6.98837000E+00 4 - -! Thermo library: 2BF_thermo -NC3H7O2(178) C 3H 7O 2 G 10.000 3000.000 401.32 1 - 1.24700000E+00 4.02143000E-02-2.33129000E-05 6.51511000E-09-7.05963000E-13 2 --7.69649000E+03 2.46131000E+01 3.47381000E+00 5.78817000E-02-2.38343000E-04 3 - 6.11233000E-07-5.31602000E-10-8.19622000E+03 1.19037000E+01 4 - -! Thermo library: DFT_QCI_thermo -NC3H7O2H(179) C 3H 8O 2 G 100.000 5000.000 1639.51 1 - 1.10853986E+01 2.24521706E-02-8.81028100E-06 1.54981314E-09-1.02549389E-13 2 --2.71438232E+04-2.95099268E+01 1.72478365E+00 4.52897849E-02-2.97046063E-05 3 - 1.00459882E-08-1.39808638E-12-2.40744618E+04 2.02774842E+01 4 - -! Thermo library: DFT_QCI_thermo -IC3H7O2(180) C 3H 7O 2 G 100.000 5000.000 1582.75 1 - 9.88460391E+00 2.13977555E-02-8.45982365E-06 1.49806067E-09-9.97237175E-14 2 --1.19409304E+04-2.35490353E+01 1.95850853E+00 4.14289169E-02-2.74436710E-05 3 - 9.49419018E-09-1.36273338E-12-9.43192011E+03 1.83291848E+01 4 - -! Thermo library: DFT_QCI_thermo -C4H5-N(188) C 4H 5 G 100.000 5000.000 937.72 1 - 1.29704389E+01 6.69132397E-03-1.00073711E-06 1.67609542E-10-1.71443095E-14 2 - 3.82796987E+04-4.39473732E+01 2.64256537E+00 1.63335672E-02 3.86229728E-05 3 --6.71383146E-08 2.83605805E-11 4.17296359E+04 1.32819832E+01 4 - -! Thermo library: DFT_QCI_thermo -C3H6OOH1-3(195) C 3H 7O 2 G 100.000 5000.000 1415.64 1 - 1.08293597E+01 2.00751659E-02-7.92782117E-06 1.41611468E-09-9.53843899E-14 2 --1.41505516E+03-2.45834464E+01 1.73075086E+00 4.57840786E-02-3.51688619E-05 3 - 1.42447708E-08-2.36091480E-12 1.16100655E+03 2.24745594E+01 4 - -! Thermo library: DFT_QCI_thermo -NC3H7O(261) C 3H 7O 1 G 100.000 5000.000 1050.44 1 - 7.46142019E+00 2.13307621E-02-8.39406434E-06 1.53868961E-09-1.07023858E-13 2 --7.76172227E+03-1.18230959E+01 2.48999716E+00 2.72741545E-02 1.66470967E-06 3 --1.66153737E-08 7.01483197E-12-6.00075684E+03 1.58164073E+01 4 - -! Thermo library: DFT_QCI_thermo -PC4H9(264) C 4H 9 G 100.000 5000.000 1050.57 1 - 7.59590694E+00 2.60842163E-02-1.01718546E-05 1.85188970E-09-1.28169377E-13 2 - 5.71637206E+03-1.26365678E+01 2.25388213E+00 3.16763377E-02 2.89995493E-06 3 --1.98048963E-08 8.20503682E-12 7.65264289E+03 1.72724543E+01 4 - -! Thermo library: DFT_QCI_thermo -C4H8-1(270) C 4H 8 G 100.000 5000.000 1007.28 1 - 7.20513157E+00 2.36362247E-02-9.03153930E-06 1.65393585E-09-1.16020021E-13 2 --3.79732241E+03-1.24423997E+01 2.58773856E+00 2.32776837E-02 1.93416352E-05 3 --3.55501549E-08 1.36908232E-11-1.91872967E+03 1.45750278E+01 4 - -! Thermo library: CurranPentane -CdCCdCCJdO(406) C 5H 5O 1 G 200.000 5000.000 1399.00 1 - 1.53178000E+01 1.27353000E-02-4.35883000E-06 6.76913000E-10-3.92771000E-14 2 - 7.60583000E+03-5.43600000E+01-2.18492000E-01 5.92100000E-02-5.89241000E-05 3 - 2.97412000E-08-5.85245000E-12 1.20601000E+04 2.55969000E+01 4 - -! Thermo library: JetSurF2.0 -c-C4H5(852) C 4H 5 G 298.000 3000.000 1000.00 1 - 6.74672000E+00 1.72830000E-02-6.51686000E-06 9.89176000E-10-3.46049000E-14 2 - 3.28084000E+04-1.29129000E+01-2.63976000E+00 4.15492000E-02-2.19210000E-05 3 --4.65590000E-09 6.13489000E-12 3.53738000E+04 3.57018000E+01 4 - -! Thermo library: JetSurF2.0 -cC6H8-13(1049) C 6H 8 G 298.000 5000.000 1374.00 1 - 1.80508000E+01 1.97853000E-02-7.09477000E-06 1.13690000E-09-6.74331000E-14 2 - 5.44318000E+02-8.38058000E+01-9.28596000E+00 7.90151000E-02-5.35608000E-05 3 - 1.65155000E-08-1.81087000E-12 1.03775000E+04 6.44512000E+01 4 - -! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + -! group(Cds-CdsHH) + group(Cds-CdsHH) -C6H8(1196) C 6H 8 G 100.000 5000.000 941.21 1 - 1.69617903E+01 1.57224789E-02-4.10136391E-06 6.95779347E-10-5.26557420E-14 2 - 1.29062400E+04-6.44087581E+01 1.38433560E+00 4.14404627E-02 1.94312828E-05 3 --6.16723579E-08 2.86519359E-11 1.76317437E+04 1.93255527E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + -! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) -C8H12O(1300) C 8H 12O 1 G 100.000 5000.000 990.99 1 - 2.15558540E+01 3.27090561E-02-1.18257490E-05 2.13096173E-09-1.49865676E-13 2 - 1.31691636E+04-7.96130474E+01-7.84598494E-01 8.99723716E-02-4.86862666E-05 3 --6.58423604E-09 1.05030113E-11 1.92130216E+04 3.61181216E+01 4 - -! Thermo library: 2BF_thermo -C6H7O(1325) C 6H 7O 1 G 10.000 3000.000 501.09 1 - 2.46218000E-01 5.62825000E-02-3.60518000E-05 1.10582000E-08-1.29971000E-12 2 - 1.13139000E+04 2.56513000E+01 3.89588000E+00 6.51104000E-03 1.74717000E-04 3 --3.51549000E-07 2.20617000E-10 1.12072000E+04 1.31510000E+01 4 - -! Thermo library: 2BF_thermo -C5H5O(1326) C 5H 5O 1 G 10.000 3000.000 563.02 1 - 7.20469000E-01 4.39790000E-02-2.87874000E-05 8.94419000E-09-1.05631000E-12 2 - 5.90439000E+03 2.01931000E+01 4.15370000E+00-1.47656000E-02 2.19245000E-04 3 --3.93122000E-07 2.25597000E-10 6.06227000E+03 1.04373000E+01 4 - -! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- -! CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) -C8H12O(1331) C 8H 12O 1 G 100.000 5000.000 1422.52 1 - 1.42540093E+01 4.71711088E-02-1.94471330E-05 3.49863507E-09-2.34333238E-13 2 - 2.66343354E+04-3.47677453E+01 2.35480234E-01 7.31979676E-02-3.27701373E-05 3 - 3.12442554E-09 9.94522140E-13 3.19776378E+04 4.25666950E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C8H12O(1334) C 8H 12O 1 G 10.000 3000.000 401.31 1 --1.47343000E+00 8.37098000E-02-5.05432000E-05 1.46935000E-08-1.65032000E-12 2 - 2.36058000E+03 3.74104000E+01 3.25224000E+00 7.94415000E-02-1.94696000E-04 3 - 5.20140000E-07-4.82219000E-10 1.63637000E+03 1.46291000E+01 4 - -! Thermo library: 2BF_thermo -C8H13O(1335) C 8H 13O 1 G 10.000 3000.000 409.88 1 --1.11830000E+00 8.44412000E-02-5.06222000E-05 1.46421000E-08-1.63860000E-12 2 --1.05735000E+04 3.62328000E+01 3.20802000E+00 8.28488000E-02-1.93479000E-04 3 - 4.88833000E-07-4.38370000E-10-1.12694000E+04 1.50563000E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- -! CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) -C8H12O(1339) C 8H 12O 1 G 100.000 5000.000 1320.02 1 - 1.12443928E+01 5.04125695E-02-2.21119376E-05 4.15348552E-09-2.87772937E-13 2 --1.21093511E+04-2.29875711E+01 3.39551623E-01 8.34571683E-02-5.96621925E-05 3 - 2.31180458E-08-3.87950500E-12-9.23044036E+03 3.26496377E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- -! CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(Cds_S) -C8H11O(1346) C 8H 11O 1 G 100.000 5000.000 895.15 1 - 7.94285193E+00 5.35730329E-02-2.45325205E-05 4.71462933E-09-3.31967212E-13 2 - 1.80063674E+04-2.72764226E+00 3.03323369E-01 8.77096432E-02-8.17337675E-05 3 - 4.73144803E-08-1.22290897E-11 1.93741047E+04 3.32826643E+01 4 - -! Thermo library: 2FFOH_thermo -C5H5O(1347) C 5H 5O 1 G 10.000 3000.000 522.26 1 - 2.30810000E+00 4.13833000E-02-2.66096000E-05 8.10720000E-09-9.43177000E-13 2 - 1.92805000E+04 1.51556000E+01 3.82430000E+00 1.42624000E-02 9.58273000E-05 3 --2.05043000E-07 1.28307000E-10 1.93336000E+04 1.08506000E+01 4 - -! Thermo library: CH -C#CCCCC(1348) C 6H 10 G 100.000 5000.000 1478.25 1 - 1.17814129E+01 3.08860023E-02-1.23035396E-05 2.19703565E-09-1.47487865E-13 2 - 9.07611045E+03-3.36763120E+01 1.09982062E+00 5.97893920E-02-4.16322406E-05 3 - 1.54238226E-08-2.38439090E-12 1.22341183E+04 2.20311758E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + -! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) -C8H12O(1354) C 8H 12O 1 G 100.000 5000.000 975.01 1 - 2.11449863E+01 3.33953997E-02-1.16226602E-05 2.03727384E-09-1.40988428E-13 2 - 8.75279032E+03-7.77669236E+01-8.26103499E-01 9.18818042E-02-5.29078633E-05 3 --3.02809174E-09 9.69478923E-12 1.45416014E+04 3.53896990E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cd- -! Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cdd-CdsCds) -C8H12O(1363) C 8H 12O 1 G 100.000 5000.000 1469.42 1 - 1.28539201E+01 5.05497700E-02-2.34984913E-05 4.50963099E-09-3.14847476E-13 2 --9.18099093E+03-3.34237009E+01 4.27798614E-01 8.43755638E-02-5.80281007E-05 3 - 2.01754396E-08-2.98014217E-12-5.52913881E+03 3.13076131E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C8H10O(1374) C 8H 10O 1 G 10.000 3000.000 954.51 1 - 5.33081000E+00 6.07871000E-02-3.30644000E-05 8.64683000E-09-8.79868000E-13 2 --6.54808000E+03-1.16544000E+00 3.88655000E+00 3.45258000E-02 5.89857000E-05 3 --9.11122000E-08 3.45380000E-11-4.80035000E+03 1.34459000E+01 4 - -! Thermo library: 2BF_xmr_2038 -C8H10O(1397) C 8H 10O 1 G 10.000 3000.000 978.89 1 - 5.99719000E+00 5.92058000E-02-3.17889000E-05 8.22197000E-09-8.28918000E-13 2 --7.67262000E+03-4.33782000E+00 3.81184000E+00 3.89082000E-02 4.41010000E-05 3 --7.39641000E-08 2.79506000E-11-5.84445000E+03 1.33112000E+01 4 - -! Thermo library: 2BF_xmr_2038 -C8H10O(1422) C 8H 10O 1 G 10.000 3000.000 896.43 1 - 3.83160000E+00 6.39914000E-02-3.56560000E-05 9.56015000E-09-9.96266000E-13 2 --8.32661000E+03 5.47374000E+00 3.78183000E+00 3.53137000E-02 6.06882000E-05 3 --9.80531000E-08 3.90448000E-11-7.15651000E+03 1.21851000E+01 4 - -! Thermo library: 2BF_xmr_2038 -C7H8O(1423) C 7H 8O 1 G 10.000 3000.000 491.00 1 --1.35218000E+00 6.70738000E-02-4.28363000E-05 1.30828000E-08-1.53089000E-12 2 --9.30494000E+02 3.34402000E+01 3.90206000E+00 6.14075000E-03 1.98698000E-04 3 --3.90066000E-07 2.42028000E-10-1.22794000E+03 1.40542000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + -! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) -C8H11O(1433) C 8H 11O 1 G 100.000 5000.000 1004.90 1 - 1.54920813E+01 3.82489831E-02-1.47599330E-05 2.74850806E-09-1.95936172E-13 2 --2.56638529E+02-4.85527905E+01 5.58351028E-01 5.89946994E-02 1.20375530E-05 3 --5.33514543E-08 2.32945498E-11 4.69863167E+03 3.32886701E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + -! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) -C8H11O(1442) C 8H 11O 1 G 100.000 5000.000 949.45 1 - 2.54920818E+01 2.48143305E-02-7.09773834E-06 1.27083618E-09-9.73404916E-14 2 --4.28618456E+03-1.15596898E+02-2.87809170E-01 6.80040110E-02 2.80231925E-05 3 --9.59612594E-08 4.46137006E-11 3.55782635E+03 2.29671953E+01 4 - -! Thermo library: 2BF_xmr_2027_b_lib -C6H6O(1445) C 6H 6O 1 G 10.000 3000.000 544.58 1 --1.50358000E+00 5.70902000E-02-3.81717000E-05 1.21239000E-08-1.46421000E-12 2 - 5.41161000E+02 3.17658000E+01 3.93169000E+00 3.99842000E-03 1.44338000E-04 3 --2.55706000E-07 1.41873000E-10 1.44451000E+02 1.06399000E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + -! group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1,2-Cyclopentadiene) -C8H12O(1531) C 8H 12O 1 G 100.000 5000.000 963.28 1 - 2.49956374E+01 2.74778788E-02-9.00312707E-06 1.68544277E-09-1.27651155E-13 2 - 1.43664373E+04-1.06852972E+02-3.68290535E-01 7.05751034E-02 2.07847427E-05 3 --8.59919803E-08 4.00320001E-11 2.21399195E+04 2.95496011E+01 4 - -! Thermo library: 2BF_thermo -C8H13O(1572) C 8H 13O 1 G 10.000 3000.000 440.29 1 - 2.69908000E+00 7.60030000E-02-4.42056000E-05 1.24843000E-08-1.37151000E-12 2 - 2.77466000E+03 2.07040000E+01 2.82771000E+00 1.17338000E-01-3.29830000E-04 3 - 6.64213000E-07-4.95918000E-10 2.35135000E+03 1.55104000E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + -! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Cds_S) -C8H13O(1583) C 8H 13O 1 G 100.000 5000.000 2140.73 1 - 2.78130916E+01 3.16431963E-02-1.38086318E-05 2.46749958E-09-1.60414671E-13 2 --7.21485899E+03-1.20023590E+02-2.18177850E-01 8.40211383E-02-5.05102626E-05 3 - 1.38973297E-08-1.49524313E-12 4.78640775E+03 3.65465069E+01 4 - -! Thermo library: 2BF_thermo -C5H5O3(1619) C 5H 5O 3 G 10.000 3000.000 974.50 1 - 7.38045000E+00 3.66825000E-02-2.02970000E-05 5.34622000E-09-5.44941000E-13 2 --5.05044000E+03-8.56773000E+00 3.95233000E+00 2.66522000E-02 3.22401000E-05 3 --5.59740000E-08 2.16969000E-11-3.23789000E+03 1.37542000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- -! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) -C5H5O3(1620) C 5H 5O 3 G 100.000 5000.000 949.62 1 - 1.76912513E+01 1.38279660E-02-3.63670843E-06 6.88067195E-10-5.71247105E-14 2 --2.60350115E+02-6.25609573E+01 1.71161190E+00 2.99925757E-02 5.16181200E-05 3 --9.48192299E-08 4.00178857E-11 5.08062450E+03 2.58475654E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + -! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) -C5H5O3(1621) C 5H 5O 3 G 100.000 5000.000 937.73 1 - 2.11756700E+01 8.81736399E-03-9.52362977E-07 1.48630408E-10-1.88249065E-14 2 --9.30765000E+03-8.58542975E+01 1.20568531E+00 4.02882832E-02 3.46268034E-05 3 --8.62296792E-08 3.92947233E-11-3.20074229E+03 2.17975903E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- -! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) -C5H6O3(1629) C 5H 6O 3 G 100.000 5000.000 956.35 1 - 1.95349878E+01 1.50499594E-02-4.37306219E-06 8.68296079E-10-7.22131085E-14 2 --1.92574708E+04-7.40617424E+01 1.42652246E+00 3.38261154E-02 5.55232586E-05 3 --1.03168112E-07 4.34055219E-11-1.31889108E+04 2.61122158E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + -! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) -C5H6O3(1630) C 5H 6O 3 G 100.000 5000.000 945.27 1 - 2.30063358E+01 1.00607947E-02-1.70075524E-06 3.31647183E-10-3.41410663E-14 2 --2.82990345E+04-9.72810423E+01 9.19985299E-01 4.41327157E-02 3.84736671E-05 3 --9.44677564E-08 4.26165508E-11-2.14702528E+04 2.20642131E+01 4 - -! Thermo library: 2FFOH_thermo + radical(CCOJ) -C5H5O2(1649) C 5H 5O 2 G 100.000 5000.000 1242.99 1 - 1.04937156E+01 2.54459461E-02-1.14309696E-05 2.19322904E-09-1.54048558E-13 2 --2.74318389E+03-2.87849137E+01 1.88413720E+00 3.95975597E-02-1.21515566E-05 3 --6.19333848E-09 3.29723960E-12 4.44228742E+02 1.88360666E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + -! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) -C5H5O3(1665) C 5H 5O 3 G 100.000 5000.000 937.89 1 - 2.14893936E+01 1.01086352E-02-1.69673273E-06 2.68628116E-10-2.50847069E-14 2 --3.49976209E+03-8.67887619E+01 8.40782107E-01 5.06886967E-02 9.34544494E-06 3 --6.15622548E-08 3.08455656E-11 2.46189003E+03 2.26384837E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors + radical(CC(C)CJ=O) -C8H11O(1730) C 8H 11O 1 G 100.000 5000.000 2182.68 1 - 2.45289058E+01 3.07419771E-02-1.23046593E-05 2.11088159E-09-1.33851769E-13 2 - 1.05620390E+04-1.05534313E+02 1.45861904E-01 7.54259246E-02-4.30122973E-05 3 - 1.14899299E-08-1.20809445E-12 2.12062701E+04 3.11324035E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + -! group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopropane) -C8H12O(1732) C 8H 12O 1 G 100.000 5000.000 1103.25 1 - 1.56984710E+01 4.45439843E-02-1.82467053E-05 3.38515015E-09-2.35909903E-13 2 - 2.55558581E+04-4.08296330E+01-1.14435612E-01 7.70239176E-02-2.86175362E-05 3 --1.07662065E-08 7.59766728E-12 3.05574271E+04 4.38668132E+01 4 - -! Thermo library: 2FFOH_thermo + radical(C=CJC=C) -C5H5O3(1765) C 5H 5O 3 G 100.000 5000.000 768.51 1 - 8.20494254E+00 3.41962929E-02-1.62251952E-05 3.14444349E-09-2.21353158E-13 2 - 1.84888609E+03-1.15459491E+01 9.78956286E-01 7.18039286E-02-8.96235281E-05 3 - 6.68113636E-08-2.09310028E-11 2.95961536E+03 2.14131684E+01 4 - -! Thermo library: 2BF_thermo -C6H7O(1777) C 6H 7O 1 G 10.000 3000.000 537.63 1 --1.05845000E+00 5.93558000E-02-3.87989000E-05 1.21151000E-08-1.44555000E-12 2 - 6.58163000E+03 3.01152000E+01 3.91485000E+00 5.05625000E-03 1.60959000E-04 3 --2.95430000E-07 1.69391000E-10 6.29687000E+03 1.15333000E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + -! group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) -C6H7O(1785) C 6H 7O 1 G 100.000 5000.000 935.53 1 - 2.20971193E+01 1.09219979E-02-1.30279385E-06 1.94418737E-10-2.25877153E-14 2 - 3.71178847E+03-9.97120007E+01 1.11108195E+00 3.95267758E-02 5.08382097E-05 3 --1.06801183E-07 4.72328021E-11 1.03132370E+04 1.44307994E+01 4 - -! Thermo library: 2BF_xmr_2027_b_lib -C6H7O(1786) C 6H 7O 1 G 10.000 3000.000 513.84 1 --4.08214000E-01 5.73908000E-02-3.68650000E-05 1.13385000E-08-1.33620000E-12 2 - 1.97025000E+03 2.78382000E+01 3.90854000E+00 5.60096000E-03 1.67409000E-04 3 --3.22572000E-07 1.94635000E-10 1.76671000E+03 1.22228000E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C6H8O(1809) C 6H 8O 1 G 10.000 3000.000 415.01 1 --2.24759000E+00 6.32592000E-02-4.00525000E-05 1.21819000E-08-1.42391000E-12 2 --1.37654000E+04 3.69293000E+01 3.94577000E+00 3.48377000E-03 1.76294000E-04 3 --3.35829000E-07 2.08503000E-10-1.42788000E+04 1.25052000E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + -! group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H) + ring(Cyclopropene) -C8H12O(1825) C 8H 12O 1 G 100.000 5000.000 1352.26 1 - 1.23220745E+01 5.14319245E-02-2.38686721E-05 4.59726903E-09-3.22640815E-13 2 - 1.55726034E+03-3.33639048E+01 2.90914735E-01 8.70204154E-02-6.33455609E-05 3 - 2.40595504E-08-3.92076246E-12 4.81109441E+03 2.83101535E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C7H8O(1844) C 7H 8O 1 G 10.000 3000.000 406.52 1 --9.40128000E-01 6.56655000E-02-4.13773000E-05 1.24912000E-08-1.44852000E-12 2 --3.96723000E+03 3.02579000E+01 3.91245000E+00 6.10783000E-03 2.21960000E-04 3 --4.90830000E-07 3.52032000E-10-4.26417000E+03 1.24152000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + -! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) -C8H10O(1884) C 8H 10O 1 G 100.000 5000.000 1604.04 1 - 1.86675541E+01 3.59011334E-02-1.52284477E-05 2.75129775E-09-1.83315278E-13 2 - 2.53937478E+04-5.95267731E+01 2.13016972E-01 7.33430437E-02-4.22200172E-05 3 - 1.06354658E-08-8.92491002E-13 3.24176799E+04 4.16659012E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C8H10O(1890) C 8H 10O 1 G 10.000 3000.000 818.33 1 - 2.51122000E+00 6.75740000E-02-3.88659000E-05 1.07391000E-08-1.14967000E-12 2 --5.91288000E+03 1.31434000E+01 3.74370000E+00 3.32799000E-02 7.58135000E-05 3 --1.24901000E-07 5.31850000E-11-5.16803000E+03 1.32280000E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + -! group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s2_3_5_ene_1) + radical(C2CsJOC(O)) -C6H7O(1912) C 6H 7O 1 G 100.000 5000.000 945.32 1 - 2.11263311E+01 1.06211209E-02-1.81285046E-06 3.62823138E-10-3.74019523E-14 2 - 1.33248503E+04-9.06076778E+01 1.44691159E+00 3.14577683E-02 6.41925103E-05 3 --1.16051572E-07 4.92262666E-11 1.98351853E+04 1.79826525E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) -C6H8O(1955) C 6H 8O 1 G 100.000 5000.000 935.32 1 - 1.90616079E+01 1.48119332E-02-2.52747355E-06 4.11246522E-10-3.81827829E-14 2 --1.56582595E+04-7.83133828E+01 1.78967116E+00 2.27900346E-02 9.03427196E-05 3 --1.41098034E-07 5.79161312E-11-9.54530471E+03 1.92652601E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cds- -! Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + radical(ROOJ) -C6H7O3(1957) C 6H 7O 3 G 100.000 5000.000 953.38 1 - 2.13343213E+01 1.83623088E-02-5.38565481E-06 9.82953220E-10-7.58321663E-14 2 --1.37250079E+04-8.44393991E+01 5.35725941E-01 5.61495481E-02 1.30040186E-05 3 --6.63089385E-08 3.18434088E-11-7.51073296E+03 2.67010183E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + -! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) -C6H7O3(1959) C 6H 7O 3 G 100.000 5000.000 1061.49 1 - 1.57023967E+01 2.87103287E-02-1.22670358E-05 2.37905945E-09-1.71786097E-13 2 --1.19151819E+04-4.88988708E+01 7.92017403E-01 5.74202586E-02-1.40099091E-05 3 --2.09116840E-08 1.10567705E-11-7.20175006E+03 3.12164130E+01 4 - -! Thermo library: 2FFOH_thermo -C5H5O(2020) C 5H 5O 1 G 10.000 3000.000 657.78 1 - 3.56331000E+00 3.73359000E-02-2.33171000E-05 6.90800000E-09-7.83573000E-13 2 - 2.11909000E+04 1.15892000E+01 3.78789000E+00 2.00424000E-02 5.24410000E-05 3 --1.06687000E-07 5.63814000E-11 2.15060000E+04 1.32190000E+01 4 - -! Thermo library: 2FFOH_thermo_wo_rotors -C5H5O(2021) C 5H 5O 1 G 10.000 3000.000 1149.47 1 - 8.08007000E+00 2.58387000E-02-1.29045000E-05 3.11581000E-09-2.94852000E-13 2 - 2.43309000E+04-1.26198000E+01 3.76748000E+00 3.05573000E-02-5.63605000E-06 3 --8.88655000E-09 4.00913000E-12 2.60020000E+04 1.17433000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + -! group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) -C6H11O(2185) C 6H 11O 1 G 100.000 5000.000 1055.96 1 - 1.41678739E+01 3.30109148E-02-1.25861092E-05 2.26306192E-09-1.55651078E-13 2 --2.06676118E+04-4.26228583E+01 4.93572334E-01 6.73090653E-02-3.64472099E-05 3 - 1.63245703E-09 3.70949376E-12-1.68040250E+04 2.87122231E+01 4 - -! Thermo library: 2BF_thermo -C8H13O(2200) C 8H 13O 1 G 10.000 3000.000 436.53 1 - 2.00668000E+00 8.00874000E-02-4.82245000E-05 1.40061000E-08-1.57399000E-12 2 --1.29665000E+04 2.10891000E+01 3.00409000E+00 9.84215000E-02-2.05629000E-04 3 - 3.98567000E-07-3.04380000E-10-1.33153000E+04 1.41057000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + -! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) -C6H7O3(2382) C 6H 7O 3 G 100.000 5000.000 1138.66 1 - 1.66867588E+01 2.89193574E-02-1.24106295E-05 2.36109617E-09-1.66845982E-13 2 --6.40896879E+03-5.43400265E+01 3.75349169E-01 6.83640671E-02-4.08505473E-05 3 - 5.24030922E-09 2.22473023E-12-1.53681180E+03 3.15540321E+01 4 - -! Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) + radical(CsJOH) -[CH2][O](2650) C 1H 2O 1 G 100.000 5000.000 913.73 1 - 6.62770490E+00 9.65132193E-05 1.05665423E-06-2.22960012E-10 1.39112043E-14 2 - 2.20330707E+04-8.98391726E+00 3.75380243E+00 9.14454756E-04 1.90245690E-05 3 --2.74219438E-08 1.13106149E-11 2.30493087E+04 7.30876041E+00 4 - -! Thermo library: 2BF_thermo -C8H13O2(2655) C 8H 13O 2 G 10.000 3000.000 172.69 1 - 1.94883000E+00 8.82890000E-02-5.69798000E-05 1.77579000E-08-2.12429000E-12 2 --3.51130000E+04 1.84347000E+01 3.77815000E+00 2.56921000E-02 6.62404000E-04 3 --3.43751000E-06 5.98160000E-09-3.51461000E+04 1.36953000E+01 4 - -! Thermo library: 2BF_thermo -C8H13O2(2658) C 8H 13O 2 G 10.000 3000.000 1158.57 1 - 1.26582000E+01 5.91093000E-02-2.98519000E-05 7.32329000E-09-7.05537000E-13 2 --3.83156000E+04-3.54936000E+01 3.25869000E+00 7.54390000E-02-3.01202000E-05 3 --4.53347000E-09 4.44475000E-12-3.50556000E+04 1.59068000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + -! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) -C8H13O2(2692) C 8H 13O 2 G 100.000 5000.000 945.85 1 - 2.96320411E+01 2.54295259E-02-7.12231802E-06 1.20193964E-09-8.75913670E-14 2 --4.35171531E+04-1.23288860E+02-1.72157997E+00 1.03740414E-01-4.52268277E-05 3 --3.26174202E-08 2.48888592E-11-3.51577905E+04 3.90647893E+01 4 - -! Thermo library: DFT_QCI_thermo -C2H2O(2693) C 2H 2O 1 G 100.000 5000.000 945.06 1 - 6.90178035E+00 4.59360576E-03-1.36480517E-06 2.32155864E-10-1.65662593E-14 2 - 3.02283525E+04-1.08670382E+01 3.31418663E+00 1.19133585E-02-4.99567374E-07 3 --9.18412686E-09 4.80382397E-12 3.12576705E+04 8.09649380E+00 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- -! Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) -C6H6O(2697) C 6H 6O 1 G 100.000 5000.000 1405.19 1 - 1.18733327E+01 2.61443188E-02-1.11518670E-05 2.06281805E-09-1.41577862E-13 2 - 2.73771588E+04-3.08442170E+01 1.32440980E+00 5.61727808E-02-4.32063905E-05 3 - 1.72705009E-08-2.84720554E-12 3.03418068E+04 2.36366914E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + -! group(CdJ2_singlet-Cds) -C6H10(2733) C 6H 10 G 100.000 5000.000 1277.66 1 - 8.90571165E+00 3.66915291E-02-1.58640068E-05 2.96350369E-09-2.04891764E-13 2 - 3.35467132E+04-1.60438982E+01 1.34117453E+00 6.03739530E-02-4.36676183E-05 3 - 1.74710429E-08-3.04357911E-12 3.54796985E+04 2.23041770E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + -! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) -C8H13O2(2841) C 8H 13O 2 G 100.000 5000.000 935.01 1 - 2.91900314E+01 2.50289016E-02-6.51399033E-06 1.02935604E-09-7.26387571E-14 2 --4.36032497E+04-1.19804842E+02-1.77093014E+00 1.06788131E-01-5.63522446E-05 3 --2.14212037E-08 2.14342110E-11-3.55976177E+04 3.93328761E+01 4 - -! Thermo library: 2BF_xmr_2038 -C8H12O2(2847) C 8H 12O 2 G 10.000 3000.000 1051.06 1 - 8.80494000E+00 6.42603000E-02-3.33163000E-05 8.35020000E-09-8.18702000E-13 2 --4.44563000E+04-1.82260000E+01 3.63711000E+00 5.55207000E-02 1.96968000E-05 3 --5.09892000E-08 1.94118000E-11-4.18009000E+04 1.44274000E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + -! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) -C8H12O2(2871) C 8H 12O 2 G 100.000 5000.000 956.23 1 - 2.52845111E+01 2.88388075E-02-8.95650409E-06 1.63688471E-09-1.23515040E-13 2 --4.78719457E+04-1.04880293E+02-4.11795810E-01 7.02428871E-02 2.97614771E-05 3 --9.76316655E-08 4.47255074E-11-3.99362715E+04 3.37377661E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + -! group(Cds-OdCsCs) + radical(CCJCC=O) -C6H11O(3037) C 6H 11O 1 G 100.000 5000.000 1782.29 1 - 1.23524823E+01 3.72155520E-02-1.55566014E-05 2.80354327E-09-1.87194717E-13 2 --1.66161843E+04-3.22942282E+01 1.17061020E+00 6.23113639E-02-3.66778336E-05 3 - 1.07040461E-08-1.29540322E-12-1.26303635E+04 2.81137026E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + -! group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) -C5H5O3(3170) C 5H 5O 3 G 100.000 5000.000 858.97 1 - 9.02302669E+00 3.15578142E-02-1.47527481E-05 2.74789442E-09-1.85524208E-13 2 - 4.50529622E+03-9.22307919E+00 3.81256786E-01 8.79040660E-02-1.41270522E-04 3 - 1.22767046E-07-4.14689342E-11 5.39580674E+03 2.76965623E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- -! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) -C8H12O2(3189) C 8H 12O 2 G 100.000 5000.000 948.39 1 - 2.86705967E+01 2.53151976E-02-7.43392053E-06 1.25777489E-09-9.00104962E-14 2 --2.71887541E+04-1.17270961E+02-1.71686862E+00 1.06237996E-01-6.07052981E-05 3 --1.38180824E-08 1.77292374E-11-1.93003528E+04 3.89216729E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + -! group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) -C8H12O2(3210) C 8H 12O 2 G 100.000 5000.000 705.19 1 - 4.41640582E+00 7.06030232E-02-3.56559772E-05 7.09730415E-09-5.06954727E-13 2 --3.91507646E+04 1.61244257E+01-4.00606036E-01 1.06884433E-01-1.31884737E-04 3 - 1.16083546E-07-4.55305334E-11-3.86941235E+04 3.61018964E+01 4 - -! Thermo library: 2FFOH_thermo_wo_rotors -C5H5O2(3323) C 5H 5O 2 G 10.000 3000.000 758.17 1 - 4.96354000E+00 3.85930000E-02-2.28877000E-05 6.50717000E-09-7.14399000E-13 2 --8.14156000E+03 3.90602000E+00 3.61595000E+00 3.45417000E-02 7.20875000E-06 3 --3.93730000E-08 2.08164000E-11-7.61644000E+03 1.21497000E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + -! group(Cd-Cd(CO)H) + group(Cds-CdsHH) -C7H12O(3335) C 7H 12O 1 G 100.000 5000.000 897.74 1 - 4.54503798E+00 5.92247861E-02-2.81031375E-05 5.50294693E-09-3.91936425E-13 2 --2.45348786E+04 1.12380064E+01 9.38425916E-01 7.52946509E-02-5.49538792E-05 3 - 2.54426106E-08-5.94471862E-12-2.38873237E+04 2.82487342E+01 4 - -! Thermo library: 2FFOH_thermo_wo_rotors -C4H5(3388) C 4H 5 G 10.000 3000.000 571.43 1 - 1.80522000E+00 3.21821000E-02-2.09448000E-05 6.63747000E-09-8.08700000E-13 2 - 5.15607000E+04 1.52194000E+01 3.93948000E+00 3.49602000E-03 9.04391000E-05 3 --1.65406000E-07 9.28770000E-11 5.15412000E+04 8.08093000E+00 4 - -! Thermo library: 2FFOH_thermo_wo_rotors -C4H5(3408) C 4H 5 G 10.000 3000.000 640.72 1 --2.88581000E-01 3.47828000E-02-2.17122000E-05 6.49390000E-09-7.43773000E-13 2 - 5.01502000E+04 2.43607000E+01 4.20573000E+00-1.63335000E-02 1.51940000E-04 3 --2.30359000E-07 1.13589000E-10 5.00476000E+04 8.37246000E+00 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- -! CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) -C6H8O(3457) C 6H 8O 1 G 100.000 5000.000 944.66 1 - 1.59312573E+01 2.00851031E-02-5.50073352E-06 9.83107088E-10-7.64034874E-14 2 --9.59180572E+03-5.98786541E+01 1.92537304E+00 2.36063532E-02 7.74867051E-05 3 --1.20095099E-07 4.85100498E-11-4.45661354E+03 2.00685393E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- -! Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) -C6H8O(3458) C 6H 8O 1 G 100.000 5000.000 929.97 1 - 2.38034476E+01 7.11261536E-03 1.58357704E-06-3.46259735E-10 1.04359173E-14 2 --1.80213447E+04-1.05675714E+02 1.66475715E+00 1.87927688E-02 1.17494951E-04 3 --1.80038065E-07 7.42843648E-11-1.02910843E+04 1.89465027E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- -! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) -C8H12O2(3461) C 8H 12O 2 G 100.000 5000.000 1800.99 1 - 2.47191858E+01 3.94986869E-02-1.81377694E-05 3.40096783E-09-2.31433666E-13 2 --2.22476856E+04-1.00842874E+02-7.01443926E-01 9.59574627E-02-6.51605035E-05 3 - 2.08070801E-08-2.64760068E-12-1.30911510E+04 3.67530612E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C8H11O2(3480) C 8H 11O 2 G 10.000 3000.000 1004.25 1 - 7.50839000E+00 6.41397000E-02-3.41287000E-05 8.75152000E-09-8.75443000E-13 2 --3.77805000E+04-1.08112000E+01 3.71895000E+00 4.88400000E-02 3.41209000E-05 3 --6.66925000E-08 2.54081000E-11-3.54868000E+04 1.51174000E+01 4 - -! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + -! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) -C8H12O2(3499) C 8H 12O 2 G 100.000 5000.000 1047.58 1 - 1.63427876E+01 4.46310784E-02-1.83796980E-05 3.49073530E-09-2.49064218E-13 2 --4.58251219E+04-5.32493480E+01 1.09507271E-01 6.82493325E-02 2.73706676E-06 3 --4.49079181E-08 1.96441877E-11-4.03188334E+04 3.58691586E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + -! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) -C8H12O2(3525) C 8H 12O 2 G 100.000 5000.000 938.42 1 - 2.30264045E+01 3.03209626E-02-8.65157411E-06 1.43675693E-09-1.01976767E-13 2 --4.75969438E+04-9.29715026E+01-4.41774753E-01 7.61019363E-02 4.88886236E-06 3 --6.97886976E-08 3.52851436E-11-4.08035629E+04 3.14850133E+01 4 - -! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + -! group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) -C8H12O2(3585) C 8H 12O 2 G 100.000 5000.000 1072.35 1 - 1.89833067E+01 4.07749767E-02-1.63585634E-05 2.95932792E-09-2.01982425E-13 2 --1.36795821E+04-5.99312162E+01-1.38790055E+00 1.16762242E-01-1.22649475E-04 3 - 6.90391594E-08-1.56073828E-11-9.31057542E+03 3.97710343E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + -! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) -C8H12O2(3601) C 8H 12O 2 G 100.000 5000.000 923.76 1 - 3.70571243E+01 8.82082147E-03 2.02044419E-06-5.39025751E-10 2.80586166E-14 2 --3.73781718E+04-1.69139467E+02-1.59062684E+00 8.95431273E-02 1.16099635E-05 3 --1.08977404E-07 5.68492751E-11-2.65418418E+04 3.42543973E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- -! CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(Cds_P) -C8H11O(3608) C 8H 11O 1 G 100.000 5000.000 927.05 1 - 1.12331907E+01 4.85970852E-02-2.19324025E-05 4.18397486E-09-2.93317712E-13 2 - 1.76605582E+04-2.05505643E+01-2.03671570E-01 9.79450232E-02-1.01780100E-04 3 - 6.16053079E-08-1.57784674E-11 1.97810410E+04 3.37592286E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- -! CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(RCCJCC) -C8H11O(3731) C 8H 11O 1 G 100.000 5000.000 475.94 1 - 6.87920221E+00 5.51363248E-02-2.53006895E-05 4.80356006E-09-3.33287402E-13 2 - 1.25625765E+04 4.93743575E+00 8.96324491E-01 8.16350176E-02-3.38573994E-05 3 --8.82063276E-08 1.03673777E-10 1.34014526E+04 3.21892381E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) -! + group(Cds-CdsOsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) -C7H8O(3872) C 7H 8O 1 G 100.000 5000.000 939.34 1 - 2.53023483E+01 1.12803250E-02-1.12796811E-06 2.00545588E-10-2.72397403E-14 2 - 5.89062394E+03-1.16572033E+02 8.36906299E-01 3.97653364E-02 7.42613982E-05 3 --1.39091996E-07 5.98763222E-11 1.38264947E+04 1.77048192E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + -! group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) -C4H5O2(4012) C 4H 5O 2 G 100.000 5000.000 969.56 1 - 1.26848130E+01 1.50437644E-02-5.25929537E-06 1.01223476E-09-7.69917912E-14 2 - 1.99633125E+04-3.83936509E+01 2.26099251E+00 2.47794061E-02 3.11485394E-05 3 --5.94121659E-08 2.46287722E-11 2.35483222E+04 1.96370244E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + -! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) -C8H12O2(4192) C 8H 12O 2 G 100.000 5000.000 950.49 1 - 2.67368332E+01 2.59582228E-02-7.30189970E-06 1.32944307E-09-1.03866781E-13 2 --4.85054494E+04-1.12544494E+02-3.48127162E-01 6.59866486E-02 4.62380917E-05 3 --1.18082615E-07 5.28349860E-11-4.00159958E+04 3.43227954E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + -! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) -C8H10O(4207) C 8H 10O 1 G 100.000 5000.000 942.46 1 - 2.33610880E+01 2.14076526E-02-5.10114230E-06 9.02954088E-10-7.41089224E-14 2 --7.16268373E+03-9.67888419E+01 7.18824944E-01 4.25471025E-02 8.05576904E-05 3 --1.44081689E-07 6.07712608E-11 4.34235972E+02 2.87666179E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH) -C[C]CC(4509) C 4H 8 G 100.000 5000.000 1802.44 1 - 1.05026352E+01 2.26351107E-02-8.93619334E-06 1.52845623E-09-9.75139237E-14 2 - 3.05114758E+04-2.16464092E+01 2.23551121E+00 3.62128221E-02-1.62669897E-05 3 - 2.77200357E-09-6.63967431E-14 3.42663131E+04 2.52570554E+01 4 - -! Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P) -C8H10O(4557) C 8H 10O 1 G 100.000 5000.000 1592.14 1 - 1.87302634E+01 3.66647823E-02-1.52554068E-05 2.75366561E-09-1.83772243E-13 2 - 1.34498086E+04-7.40152597E+01 1.46403401E-01 7.46283121E-02-4.28014265E-05 3 - 1.08457327E-08-9.13917856E-13 2.04733490E+04 2.77571379E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) -C6H8O(4568) C 6H 8O 1 G 100.000 5000.000 953.26 1 - 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 --5.96544207E+01-7.83677004E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 --7.59591395E-08 3.42149440E-11 5.67718408E+03 2.12528640E+01 4 - -! Thermo library: 2BF_xmr_2038 -C6H8O(4569) C 6H 8O 1 G 10.000 3000.000 408.41 1 --2.04980000E+00 6.26945000E-02-3.94724000E-05 1.19508000E-08-1.39248000E-12 2 --1.65116000E+04 3.57307000E+01 3.94571000E+00 3.53401000E-03 1.79427000E-04 3 --3.48007000E-07 2.20564000E-10-1.69976000E+04 1.22197000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) -C6H8O(4572) C 6H 8O 1 G 100.000 5000.000 1015.17 1 - 1.56085603E+01 2.42139432E-02-9.11820894E-06 1.65760535E-09-1.16092578E-13 2 - 7.23778972E+03-5.20220849E+01 6.79045101E-01 6.30300813E-02-3.69067922E-05 3 - 4.90807572E-10 4.95259796E-12 1.13000585E+04 2.53072664E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- -! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) -C7H8O(4707) C 7H 8O 1 G 100.000 5000.000 927.13 1 - 2.48315934E+01 9.13320140E-03 9.65938088E-07-2.76160940E-10 8.14923421E-15 2 --6.77688471E+03-1.08551715E+02 1.15698885E+00 3.14898244E-02 9.38786555E-05 3 --1.59905664E-07 6.80807504E-11 1.04204023E+03 2.23660543E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + -! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) -C7H8O(4713) C 7H 8O 1 G 100.000 5000.000 1302.69 1 - 1.30193005E+01 3.45252827E-02-1.50927159E-05 2.82638597E-09-1.94988601E-13 2 - 3.09086285E+04-2.92269582E+01 9.99550368E-01 5.71955653E-02-2.48030180E-05 3 --5.93967751E-10 2.07149725E-12 3.52482502E+04 3.65764366E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- -! CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) -C7H8O(4796) C 7H 8O 1 G 100.000 5000.000 1029.30 1 - 1.07043722E+01 3.46608277E-02-1.44040713E-05 2.77206133E-09-2.00093497E-13 2 --5.23089995E+03-2.76127673E+01 1.81356392E+00 3.34506364E-02 3.94738825E-05 3 --6.58778110E-08 2.46719935E-11-1.50625721E+03 2.47392498E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- -! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) -C7H8O(4797) C 7H 8O 1 G 100.000 5000.000 938.35 1 - 2.52453760E+01 1.00503456E-02-9.48912673E-07 1.44683770E-10-2.01621263E-14 2 - 8.84031607E+03-1.07667539E+02 4.78383151E-01 5.25705360E-02 3.18800707E-05 3 --9.47944144E-08 4.43541786E-11 1.62643922E+04 2.50351555E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- -! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) -C7H8O(4800) C 7H 8O 1 G 100.000 5000.000 929.88 1 - 1.97153494E+01 1.93852760E-02-5.14985260E-06 8.07032106E-10-5.58877824E-14 2 - 1.32350475E+04-7.25037370E+01 3.06202624E-01 6.72865366E-02-2.50091596E-05 3 --2.61154691E-08 1.82484429E-11 1.83833472E+04 2.79966354E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) -! + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) -C6H8O(5069) C 6H 8O 1 G 100.000 5000.000 935.67 1 - 2.00715272E+01 1.37551157E-02-2.74416464E-06 4.33634236E-10-3.57375649E-14 2 --7.63479737E+02-8.14619054E+01 1.01649185E+00 4.63883382E-02 2.32161790E-05 3 --7.38341098E-08 3.47089145E-11 4.93974845E+03 2.06222227E+01 4 - -! Thermo library: 2BF_thermo_wo_rotors -C6H8O(5080) C 6H 8O 1 G 10.000 3000.000 907.38 1 - 4.38916000E+00 4.75629000E-02-2.62339000E-05 6.99501000E-09-7.26920000E-13 2 - 3.78433000E+03 5.00897000E+00 3.68354000E+00 3.43724000E-02 2.25190000E-05 3 --4.86233000E-08 2.00519000E-11 4.58345000E+03 1.20424000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + -! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) -C8H13O(5152) C 8H 13O 1 G 100.000 5000.000 1378.27 1 - 1.92507114E+01 3.87438204E-02-1.46372851E-05 2.55911543E-09-1.70577379E-13 2 --1.74764765E+04-6.85940357E+01-9.10311894E-01 9.72548604E-02-7.83160061E-05 3 - 3.33603645E-08-5.75751204E-12-1.19190041E+04 3.51395107E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- -! Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) -C8H10O(5215) C 8H 10O 1 G 100.000 5000.000 977.65 1 - 1.84377020E+01 3.13323945E-02-1.10284007E-05 1.94165174E-09-1.34457769E-13 2 - 1.27680256E+04-6.18268604E+01-1.67572695E-01 7.87635763E-02-3.97808873E-05 3 --8.46991776E-09 1.02040289E-11 1.77770685E+04 3.45247889E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + -! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) -C8H10O(5230) C 8H 10O 1 G 100.000 5000.000 960.45 1 - 2.38593141E+01 2.21831666E-02-6.93511888E-06 1.30483268E-09-1.00855745E-13 2 - 8.41843847E+03-9.63811368E+01 3.26340894E-02 6.37073656E-02 1.83397668E-05 3 --7.87977949E-08 3.70333295E-11 1.56569159E+04 3.14634647E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(cyclopropanone) -C8H10O(5314) C 8H 10O 1 G 100.000 5000.000 1040.07 1 - 1.66033201E+01 3.49707892E-02-1.34883387E-05 2.45818409E-09-1.71145907E-13 2 - 1.05711534E+04-5.53742845E+01 1.89478985E-02 7.53872982E-02-3.80798371E-05 3 --3.37869091E-09 6.42371799E-12 1.52846969E+04 3.13626627E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds- -! CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) -C8H10O(5316) C 8H 10O 1 G 100.000 5000.000 940.48 1 - 2.78913230E+01 1.50633696E-02-2.66547973E-06 4.47447211E-10-4.13837148E-14 2 - 5.55066769E+03-1.20142165E+02-2.36089703E-01 6.58928242E-02 2.59975664E-05 3 --9.76555702E-08 4.67135353E-11 1.38840260E+04 3.00066714E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd- -! Cd(CO)H) + group(Cds-CdsHH) -C6H8O(5930) C 6H 8O 1 G 100.000 5000.000 3221.89 1 - 2.44690157E+01 1.57832732E-02-7.22572443E-06 1.22716146E-09-7.37945567E-14 2 --1.86447488E+04-1.07677532E+02 2.18951712E+00 4.87867616E-02-2.50786677E-05 3 - 5.43599707E-09-4.40316817E-13-7.06167261E+03 2.15705687E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + -! group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) -C5H5O5(5963) C 5H 5O 5 G 100.000 5000.000 893.15 1 - 8.82498247E+00 4.06107098E-02-2.02927993E-05 4.04929832E-09-2.91012731E-13 2 --1.43086799E+04-5.68738091E+00 8.46424536E-01 7.63432780E-02-8.03044158E-05 3 - 4.88437167E-08-1.28294597E-11-1.28834840E+04 3.19028883E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- -! Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) -C5H4O4(5985) C 5H 4O 4 G 100.000 5000.000 1451.40 1 - 1.27068024E+01 2.92559242E-02-1.55347910E-05 3.14767021E-09-2.26133105E-13 2 --3.41815622E+04-3.41235752E+01 1.49478557E+00 6.01557782E-02-4.74693102E-05 3 - 1.78160390E-08-2.75272165E-12-3.09269366E+04 2.41447264E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) -C6H8O(6376) C 6H 8O 1 G 100.000 5000.000 964.35 1 - 1.40474483E+01 2.48896778E-02-8.54241536E-06 1.47056204E-09-1.00235861E-13 2 - 4.31101858E+03-4.28395933E+01 9.17054661E-01 5.88479234E-02-2.94686445E-05 3 --6.11153658E-09 7.58125109E-12 7.79693542E+03 2.49738252E+01 4 - -! Thermo library: DFT_QCI_thermo -C3H5O(6833) C 3H 5O 1 G 100.000 5000.000 959.49 1 - 1.01176283E+01 1.15342750E-02-3.79882035E-06 6.81339259E-10-4.93338904E-14 2 --5.27319857E+03-2.72048502E+01 2.54775410E+00 2.42077096E-02 5.91108647E-06 3 --2.65779906E-08 1.23979260E-11-2.95128270E+03 1.35322428E+01 4 - -! Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ) -C6H8(6849) C 6H 8 G 100.000 5000.000 964.82 1 - 1.28342492E+01 2.35604551E-02-7.94561142E-06 1.45847804E-09-1.06798248E-13 2 - 2.72368311E+04-3.92222668E+01 1.91428643E+00 3.03814034E-02 4.12306673E-05 3 --7.38283460E-08 3.01046067E-11 3.11336680E+04 2.23438490E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + -! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) -C5H3O3(7177) C 5H 3O 3 G 100.000 5000.000 1285.72 1 - 1.52626458E+01 1.60742644E-02-7.77652511E-06 1.54556476E-09-1.10727212E-13 2 --3.36609786E+04-5.14828445E+01 1.34354436E+00 5.00249212E-02-3.64736785E-05 3 - 1.07675950E-08-8.03751709E-13-2.93086996E+04 2.21732539E+01 4 - -! Thermo library: 2BF_xmr_2038 -C6H8O(7194) C 6H 8O 1 G 10.000 3000.000 387.50 1 --1.71502000E+00 6.20502000E-02-3.89399000E-05 1.17537000E-08-1.36591000E-12 2 --1.47519000E+04 3.41671000E+01 3.94605000E+00 3.61789000E-03 1.87232000E-04 3 --3.77329000E-07 2.49636000E-10-1.51907000E+04 1.22222000E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + -! group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) -C5H3O3(7265) C 5H 3O 3 G 100.000 5000.000 946.75 1 - 1.97331547E+01 6.15895422E-03-6.97072395E-07 1.67351053E-10-2.20254229E-14 2 --2.81141921E+04-7.63333455E+01 1.61064708E+00 3.26491772E-02 3.66737996E-05 3 --8.20174716E-08 3.64329411E-11-2.24384255E+04 2.19581593E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + -! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) -C4H3O2(7266) C 4H 3O 2 G 100.000 5000.000 942.81 1 - 1.38396235E+01 6.74274289E-03-1.13808720E-06 2.16038393E-10-2.18942822E-14 2 --1.85553437E+04-4.66886968E+01 2.54529099E+00 1.72296973E-02 4.17289295E-05 3 --7.22045883E-08 3.03472941E-11-1.47620586E+04 1.59573551E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + -! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) -C5H3O5(7308) C 5H 3O 5 G 100.000 5000.000 927.43 1 - 3.28768752E+01-7.47363555E-03 7.33290692E-06-1.37367136E-09 7.96008098E-14 2 --4.99862706E+04-1.45136948E+02 3.47692923E-01 4.70311653E-02 5.79367733E-05 3 --1.37492412E-07 6.36587323E-11-4.02628683E+04 2.92388068E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + -! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) -C4H3O4(7310) C 4H 3O 4 G 100.000 5000.000 955.23 1 - 1.91418705E+01 7.68909910E-03-1.76057843E-06 4.02976406E-10-3.97196595E-14 2 --3.03856122E+04-7.24230806E+01 1.69730441E+00 3.05823529E-02 4.10493227E-05 3 --8.44416667E-08 3.65514143E-11-2.47646495E+04 2.29153300E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + -! group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(3-Methylenecyclopentene) + radical(C=C(C)OJ) -C8H11O(7414) C 8H 11O 1 G 100.000 5000.000 961.73 1 - 2.00472186E+01 3.07615370E-02-1.02502900E-05 1.86147904E-09-1.35919977E-13 2 --1.03348014E+04-7.75671198E+01 2.80379534E-01 6.02804994E-02 2.58964264E-05 3 --8.01668045E-08 3.59967942E-11-4.09578979E+03 2.96946606E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cd-CdCs(CCO)) + group(Cds-CdsCsH) + -! group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) -C7H8O(7420) C 7H 8O 1 G 100.000 5000.000 1134.61 1 - 1.15821216E+01 3.46167129E-02-1.51988478E-05 2.87467001E-09-2.00874383E-13 2 - 5.95489259E+03-2.54515031E+01 7.50613098E-01 7.28018631E-02-6.56802404E-05 3 - 3.25356594E-08-6.73625983E-12 8.41284446E+03 2.81723597E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + -! radical(CCCJ=O) -C4H5O2(7484) C 4H 5O 2 G 100.000 5000.000 960.34 1 - 1.89099953E+01 5.92048441E-03-1.40334027E-06 3.27075879E-10-3.20634561E-14 2 --2.21022254E+04-7.12913156E+01 1.46838333E+00 3.99115520E-02 5.88388742E-06 3 --4.66470034E-08 2.31080044E-11-1.69696905E+04 2.14294259E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + -! group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(Cds_S) -C6H8O(7508) C 6H 8O 1 G 100.000 5000.000 1048.84 1 - 1.53199477E+01 2.40420482E-02-9.03610538E-06 1.61830368E-09-1.11425496E-13 2 - 2.34262143E+04-4.89861412E+01 5.95094069E-01 6.63934236E-02-4.98612868E-05 3 - 1.50181994E-08-3.14124757E-13 2.72743579E+04 2.63748205E+01 4 - -! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) -! + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) -C4H3O4(7617) C 4H 3O 4 G 100.000 5000.000 2564.13 1 - 3.38742210E+01 7.38478087E-04-3.44434512E-06 7.43500536E-10-4.83251292E-14 2 --4.52563137E+04-1.72124637E+02 2.82252821E+00 4.27797269E-02-2.42949165E-05 3 - 5.19134580E-09-3.87095128E-13-2.72286417E+04 1.10225915E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) -C8H10O(8037) C 8H 10O 1 G 100.000 5000.000 936.11 1 - 2.49372008E+01 1.87675218E-02-3.51856027E-06 5.70200294E-10-4.98529572E-14 2 --1.11717098E+04-1.07530915E+02 4.92993957E-01 4.72855228E-02 7.24554312E-05 3 --1.40184804E-07 6.06809699E-11-3.26820708E+03 2.65546944E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) -C8H10O(8046) C 8H 10O 1 G 100.000 5000.000 951.54 1 - 2.54022346E+01 1.95982699E-02-5.38389450E-06 9.79400931E-10-7.72017924E-14 2 - 4.42373279E+03-1.06935656E+02-1.91483656E-01 6.84310011E-02 1.02584340E-05 3 --7.48721856E-08 3.69006311E-11 1.19543975E+04 2.92450877E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- -! CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) -C8H10O(8231) C 8H 10O 1 G 100.000 5000.000 931.11 1 - 2.96742612E+01 1.10764135E-02 5.87721134E-07-1.86173319E-10-1.32858314E-15 2 --1.35328135E+04-1.34173247E+02 3.69197346E-01 4.32747489E-02 9.96561513E-05 3 --1.79188836E-07 7.70766957E-11-4.01403431E+03 2.69251011E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + -! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) -C8H10O(8367) C 8H 10O 1 G 100.000 5000.000 1123.38 1 - 1.27654695E+01 4.14758593E-02-1.81311321E-05 3.48265293E-09-2.47149081E-13 2 --1.01162783E+04-3.57585512E+01 8.87799521E-01 5.55808875E-02 6.72783165E-07 3 --3.00125408E-08 1.21777008E-11-5.66904289E+03 3.08425459E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds- -! Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=C(C)OJ) -C8H11O(8514) C 8H 11O 1 G 100.000 5000.000 988.46 1 - 1.86577432E+01 3.40659020E-02-1.24634156E-05 2.26958258E-09-1.60774539E-13 2 --1.18891974E+04-7.02069027E+01-6.77360057E-02 7.34157038E-02-1.68992795E-05 3 --3.20209577E-08 1.79413647E-11-6.40779041E+03 2.89169007E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- -! CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) -C6H8O(8619) C 6H 8O 1 G 100.000 5000.000 1004.56 1 - 9.73499298E+00 3.17650935E-02-1.27844341E-05 2.46015635E-09-1.79202691E-13 2 --1.73843129E+04-2.49006256E+01 2.28965494E+00 2.18899050E-02 6.09740829E-05 3 --8.56524056E-08 3.14953651E-11-1.38943261E+04 2.09780896E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- -! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) -C6H8O(8620) C 6H 8O 1 G 100.000 5000.000 953.26 1 - 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 --5.96544207E+01-7.76745532E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 --7.59591395E-08 3.42149440E-11 5.67718408E+03 2.19460112E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- -! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(methyleneoxirane) -C5H6O3(8639) C 5H 6O 3 G 100.000 5000.000 944.01 1 - 2.44231760E+01 7.13111049E-03-7.26496620E-07 1.31543886E-10-1.76863884E-14 2 --6.82780992E+03-1.00225320E+02 3.82031717E-01 5.99312645E-02-6.65718089E-06 3 --5.07406854E-08 2.80361559E-11-1.02420736E+02 2.59542981E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds- -! Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJO) -C5H6O3(8642) C 5H 6O 3 G 100.000 5000.000 980.02 1 - 1.98881361E+01 1.63329025E-02-5.64733802E-06 1.01409097E-09-7.24113507E-14 2 --2.72010373E+03-7.09667998E+01 1.48531950E-01 7.39802194E-02-5.87988953E-05 3 - 1.33057553E-08 2.87995970E-12 2.24963839E+03 2.94827034E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) -! + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) -C6H8O(8883) C 6H 8O 1 G 100.000 5000.000 928.77 1 - 2.48102708E+01 6.06123684E-03 1.36367682E-06-3.23101378E-10 1.28164285E-14 2 --3.12531801E+03-1.08113763E+02 8.92818212E-01 4.23755523E-02 5.04270381E-05 3 --1.12856791E-07 5.11155455E-11 4.19391610E+03 2.09922212E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- -! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) -C8H13O2(10272) C 8H 13O 2 G 100.000 5000.000 1176.82 1 - 2.36036353E+01 3.78908837E-02-1.58897402E-05 2.98921144E-09-2.09646281E-13 2 --3.75580622E+04-8.92460540E+01-1.43408067E+00 1.03808530E-01-7.54559384E-05 3 - 2.28803954E-08-1.49240480E-12-3.03365843E+04 4.12674243E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + -! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) -C7H13O(10279) C 7H 13O 1 G 100.000 5000.000 994.80 1 - 1.98970522E+01 3.39085105E-02-1.23807765E-05 2.23375665E-09-1.56718015E-13 2 --2.50809379E+04-7.33400272E+01-4.93173050E-01 8.40774778E-02-4.00507807E-05 3 --1.13748318E-08 1.13431371E-11-1.94496855E+04 3.28379258E+01 4 - -! Thermo library: 2FFOH_thermo -C4H6O(10309) C 4H 6O 1 G 10.000 3000.000 578.48 1 - 3.75418000E+00 3.79279000E-02-2.59055000E-05 8.53444000E-09-1.06895000E-12 2 --1.07438000E+04 5.29269000E+00 3.87319000E+00 7.38066000E-03 1.30378000E-04 3 --2.60397000E-07 1.53540000E-10-1.02603000E+04 9.08241000E+00 4 - -! Thermo library: CurranPentane + radical(C2JC=O) -C4H5O(10382) C 4H 5O 1 G 100.000 5000.000 1044.92 1 - 1.03077015E+01 1.68286628E-02-6.94609006E-06 1.33911829E-09-9.67983575E-14 2 - 1.39615020E+03-2.55124838E+01 2.24623080E+00 3.08796472E-02-2.98714359E-06 3 --1.65815771E-08 7.87407442E-12 3.99849458E+03 1.81245877E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cd-CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds- -! CdsHH) + group(CsJ2_singlet-CsH) + missing(Cdd-CdO2d) -C7H8O(13162) C 7H 8O 1 G 100.000 5000.000 822.96 1 - 7.40449464E+00 4.50808578E-02-2.12746875E-05 4.03213158E-09-2.77212072E-13 2 - 4.36175824E+04 7.79594587E+00 5.82197275E-02 9.54862431E-02-1.39939234E-04 3 - 1.21863419E-07-4.26651306E-11 4.43289711E+04 3.87819360E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds- -! CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclobutane) -C7H8O3(13179) C 7H 8O 3 G 100.000 5000.000 969.59 1 - 2.51113944E+01 2.29615469E-02-8.07889212E-06 1.67199573E-09-1.35670965E-13 2 --2.68514050E+04-1.01820521E+02 4.64674641E-01 4.61092339E-02 7.76023254E-05 3 --1.40775350E-07 5.81318893E-11-1.83805920E+04 3.53602683E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- -! CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + ring(Cyclopentadiene) + radical(C=C(C)OJ) -C8H11O(13262) C 8H 11O 1 G 100.000 5000.000 1009.30 1 - 1.78672388E+01 3.56652188E-02-1.33809907E-05 2.42817184E-09-1.69853133E-13 2 --1.06988299E+04-6.72926082E+01-1.75772396E-01 7.79874264E-02-3.29057787E-05 3 --1.33243256E-08 1.08282129E-11-5.57014858E+03 2.72856001E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-CdCs(CO)) + group(Cd- -! Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cds-CdsHH) + ring(Cyclopentane) -C7H8O(13282) C 7H 8O 1 G 100.000 5000.000 1022.48 1 - 1.05831491E+01 3.49164784E-02-1.44616244E-05 2.78957368E-09-2.02064980E-13 2 --8.24180781E+03-2.82495854E+01 1.90748715E+00 3.05133209E-02 4.82478919E-05 3 --7.47732993E-08 2.77297018E-11-4.46337201E+03 2.35995150E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- -! CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) -C6H8(14272) C 6H 8 G 100.000 5000.000 982.46 1 - 1.14504698E+01 2.51393872E-02-9.35041629E-06 1.75509978E-09-1.27608191E-13 2 - 2.25583988E+04-3.57768136E+01 2.05480921E+00 2.86397006E-02 3.83663674E-05 3 --6.66297956E-08 2.64360477E-11 2.60818017E+04 1.79214575E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + -! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) -C5H6O3(14455) C 5H 6O 3 G 100.000 5000.000 926.58 1 - 2.49973889E+01 5.19464116E-03 9.49951270E-07-2.61768515E-10 1.26424824E-14 2 --7.54108892E+03-1.03441598E+02 2.91997913E-01 6.23945662E-02-1.15934726E-05 3 --4.88353280E-08 2.86587161E-11-8.39913451E+02 2.53190893E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) -! + group(Cdd-CdsCds) + radical(C=COJ) -C5H5O2(14481) C 5H 5O 2 G 100.000 5000.000 1501.52 1 - 1.50288752E+01 1.78197333E-02-7.60342137E-06 1.41325844E-09-9.72106616E-14 2 --1.04531161E+04-4.87555242E+01 1.18870928E+00 5.46891990E-02-4.44352821E-05 3 - 1.77662781E-08-2.81993406E-12-6.29682709E+03 2.36411038E+01 4 - -! Thermo library: 2FFOH_thermo_wo_rotors -C5H5O2(14491) C 5H 5O 2 G 10.000 3000.000 518.38 1 - 9.53177000E-01 4.80804000E-02-3.13279000E-05 9.71242000E-09-1.14974000E-12 2 --2.62976000E+04 2.14396000E+01 3.90551000E+00 5.80128000E-03 1.47432000E-04 3 --2.92743000E-07 1.79709000E-10-2.63417000E+04 1.16629000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + -! group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(C=CCJCO) -C5H5O2(14579) C 5H 5O 2 G 100.000 5000.000 991.86 1 - 1.58873166E+01 1.82668282E-02-8.00543268E-06 1.74742779E-09-1.40383676E-13 2 --3.01458376E+04-6.38231091E+01 2.26842320E+00 1.50569562E-02 8.47625940E-05 3 --1.19695140E-07 4.53629553E-11-2.45847094E+04 1.61837536E+01 4 - -! Thermo library: CurranPentane + radical(Cds_P) -C4H5O(14585) C 4H 5O 1 G 100.000 5000.000 1132.18 1 - 8.91198057E+00 1.80851872E-02-7.43845001E-06 1.39193581E-09-9.74408637E-14 2 - 1.03330690E+04-1.74145272E+01 2.32028090E+00 3.14518649E-02-1.20023413E-05 3 --3.66116058E-09 2.72755682E-12 1.24615694E+04 1.80132584E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + -! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) -C6H6O(14760) C 6H 6O 1 G 100.000 5000.000 1109.38 1 - 1.14251121E+01 2.44531307E-02-9.92181307E-06 1.83603502E-09-1.27834896E-13 2 - 1.79160291E+04-3.11478257E+01 1.51544649E+00 4.69655971E-02-2.24890740E-05 3 --1.35168145E-09 3.01073491E-12 2.09281382E+04 2.13551796E+01 4 - -! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs- -! CsOsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_3_5_ene_1) + radical(ROOJ) -C5H5O4(14916) C 5H 5O 4 G 100.000 5000.000 1009.71 1 - 1.97792525E+01 1.80535444E-02-7.59982504E-06 1.55162042E-09-1.18470577E-13 2 --1.91637062E+04-7.55605065E+01 6.56133574E-01 5.73668953E-02-1.18627797E-05 3 --3.13802187E-08 1.68860587E-11-1.34442239E+04 2.60815934E+01 4 - -! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + -! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) -C6H6O(15175) C 6H 6O 1 G 100.000 5000.000 1576.18 1 - 1.08098313E+01 2.62759978E-02-1.01004446E-05 1.74983502E-09-1.14829626E-13 2 - 1.99434607E+04-2.41877931E+01 1.49713546E+00 4.99095718E-02-3.25917494E-05 3 - 1.12628325E-08-1.62369809E-12 2.28791590E+04 2.49779011E+01 4 - -! Thermo library: 2BF_xmr_2038 -C6H6O(15289) C 6H 6O 1 G 10.000 3000.000 544.09 1 --9.41348000E-01 5.54431000E-02-3.65478000E-05 1.14853000E-08-1.37708000E-12 2 --3.28968000E+03 2.91437000E+01 3.92456000E+00 4.43827000E-03 1.46061000E-04 3 --2.63717000E-07 1.48717000E-10-3.59372000E+03 1.07020000E+01 4 - -! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds- -! Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(ROOJ) -C5H5O4(16142) C 5H 5O 4 G 100.000 5000.000 989.69 1 - 1.63053316E+01 2.18429732E-02-8.48993729E-06 1.66135028E-09-1.24497184E-13 2 --3.79679315E+04-5.42110561E+01 1.30486314E+00 4.26293498E-02 2.03893411E-05 3 --5.84673709E-08 2.53390823E-11-3.30476130E+04 2.78595057E+01 4 - -! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + -! group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(C=CCJCO) -C5H5O2(16623) C 5H 5O 2 G 100.000 5000.000 947.51 1 - 2.39245326E+01 3.72001843E-03 5.24668707E-07-2.22932197E-11-1.25475646E-14 2 --1.43875390E+04-1.04726458E+02 1.14854010E+00 3.82098077E-02 4.35404480E-05 3 --9.89715594E-08 4.42174140E-11-7.30357604E+03 1.85325798E+01 4 - -! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds- -! Cds)CsOsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(ROOJ) -C5H5O4(16667) C 5H 5O 4 G 100.000 5000.000 961.49 1 - 2.50525561E+01 8.81751483E-03-2.25571370E-06 4.94391107E-10-4.58389840E-14 2 --2.23033173E+04-1.02666920E+02 2.28860027E-01 6.25093445E-02-8.67078900E-06 3 --4.86883733E-08 2.66869885E-11-1.52380221E+04 2.80358841E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + -! group(Cds-CdsHH) + radical(ROOJ) -C4H5O3(17401) C 4H 5O 3 G 100.000 5000.000 519.40 1 - 5.98602344E+00 3.33352405E-02-1.67086475E-05 3.31718284E-09-2.36876922E-13 2 --6.30241933E+03 4.09045240E+00 1.85627937E+00 5.46403887E-02-4.79163710E-05 3 - 4.45552384E-09 1.79475516E-11-5.73180689E+03 2.26720248E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + -! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(C=C(C)OJ) -C4H5O3(17405) C 4H 5O 3 G 100.000 5000.000 951.57 1 - 1.51274810E+01 1.43556531E-02-4.14428715E-06 7.67991747E-10-6.03699564E-14 2 --1.73309617E+04-5.41125039E+01 1.97492299E+00 2.78747573E-02 4.03865433E-05 3 --7.65583696E-08 3.23740323E-11-1.29367910E+04 1.86245475E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) -! + group(Cds-CdsOsH) + ring(Cyclohexane) -C4H4O3(18324) C 4H 4O 3 G 100.000 5000.000 1055.48 1 - 1.22460201E+01 2.50457548E-02-1.27190299E-05 2.69078973E-09-2.03870418E-13 2 --2.07675853E+04-4.38391512E+01 2.32646347E+00 2.03263302E-02 5.41193810E-05 3 --7.75060672E-08 2.77873346E-11-1.63167264E+04 1.57175082E+01 4 - -! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) -! + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclohexanone) + radical(ROOJ) -C4H5O5(18665) C 4H 5O 5 G 100.000 5000.000 1066.76 1 - 1.96212985E+01 2.37883753E-02-1.21148231E-05 2.57507504E-09-1.95749858E-13 2 --3.18661101E+04-7.64237090E+01 7.17036729E-01 5.42385998E-02 1.92475905E-06 3 --4.17312933E-08 1.85148743E-11-2.55321825E+04 2.67835922E+01 4 - -! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cd-Cd(CO)H) + -! group(Cds-O2d(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) -C4H4O3(18964) C 4H 4O 3 G 100.000 5000.000 789.46 1 - 4.51027515E+00 3.30226935E-02-1.71257793E-05 3.38996126E-09-2.39108222E-13 2 --1.45913074E+04 1.42448677E+01 1.54305948E+00 6.13676493E-02-9.62732152E-05 3 - 9.15841236E-08-3.49310678E-11-1.45376018E+04 2.52314200E+01 4 - -! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + -! ring(Cyclobutane) -C4H4O3(18981) C 4H 4O 3 G 100.000 5000.000 1001.59 1 - 1.25704430E+01 1.80339104E-02-7.55992897E-06 1.53105063E-09-1.16149549E-13 2 --4.05801743E+04-3.75761303E+01 2.23496113E+00 2.46685624E-02 3.43834225E-05 3 --6.09179446E-08 2.40903238E-11-3.67721815E+04 2.09772345E+01 4 - -! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds- -! CdsOsH) + group(Cds-CdsOsH) + ring(Cyclohexane) -C4H4O3(19091) C 4H 4O 3 G 100.000 5000.000 948.41 1 - 2.49016453E+01 1.58381721E-03 1.58462940E-06-1.34772276E-10-1.22620451E-14 2 --6.40647334E+04-1.17258291E+02 1.83301292E+00 1.43951506E-02 1.14940720E-04 3 --1.73741646E-07 7.05092205E-11-5.58895376E+04 1.28435585E+01 4 - -END - - - -REACTIONS KCAL/MOLE MOLES - -! Reaction index: Chemkin #1; RMG #69 -! Library reaction: 2BF_kinetics_w_rotors -! Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); -2BF_radical_1(4)<=>2BF_radical_3(8) 5.683550e-13 7.079 18.645 - -! Reaction index: Chemkin #2; RMG #72 -! Library reaction: 2BF_kinetics_w_rotors -! Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); -2BF_radical_0(2)<=>2BF_radical_3(8) 2.474070e-01 3.545 9.783 - -! Reaction index: Chemkin #3; RMG #73 -! Library reaction: 2BF_kinetics_w_rotors -! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); -2BF_radical_1(4)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 5.939090e-03 3.901 2.693 - -! Reaction index: Chemkin #4; RMG #70 -! Library reaction: 2BF_kinetics_w_rotors -! Flux pairs: C8H11O(10), 2BF_radical_1(4); -C8H11O(10)<=>2BF_radical_1(4) 1.709420e+05 1.743 2.469 - -! Reaction index: Chemkin #5; RMG #55 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); -O2(16)+2BF(1)<=>hydroperoxyl(17)+2BF_radical_3(8) 2.107820e+00 3.627 33.408 - -! Reaction index: Chemkin #6; RMG #8 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), OH_rad(18); H_rad(19), OH_rad(18); H_rad(19), OH_rad(18); -O2(16)+H_rad(19)+H_rad(19)<=>OH_rad(18)+OH_rad(18) 4.000000e+22 -1.835 0.800 - -! Reaction index: Chemkin #7; RMG #14 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); -O2(16)+H_rad(19)(+M)<=>hydroperoxyl(17)(+M) 4.660e+12 0.440 0.000 -H2(23)/1.50/ H2O(27)/16.60/ - LOW/ 1.225e+19 -1.200 0.000 / - TROE/ 0.000e+00 1.75e+03 1e-10 1e+30 / - -! Reaction index: Chemkin #8; RMG #31 -! Library reaction: primaryH2O2 -! Flux pairs: hydroperoxyl(17), OH_rad(18); H_rad(19), OH_rad(18); -H_rad(19)+hydroperoxyl(17)<=>OH_rad(18)+OH_rad(18) 7.079000e+13 0.000 0.295 - -! Reaction index: Chemkin #9; RMG #6145 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -2BF_radical_2(6)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #10; RMG #6146 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #11; RMG #6147 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #12; RMG #6149 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -2BF_radical_1(4)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #13; RMG #6150 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #14; RMG #6151 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #15; RMG #6153 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -2BF_radical_3(8)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #16; RMG #6154 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #17; RMG #6155 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #18; RMG #6157 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -2BF_radical_0(2)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #19; RMG #6158 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #20; RMG #6159 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #21; RMG #6161 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H11O(10)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #22; RMG #6162 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(10)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #23; RMG #6163 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(10)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #24; RMG #6165 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H11O(12)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #25; RMG #6166 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(12)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #26; RMG #6167 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(12)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #27; RMG #6169 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -C8H11O(14)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #28; RMG #6170 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(14)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #29; RMG #6171 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(14)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #30; RMG #6173 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_2(6), 2BF(1); -! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+2BF_radical_2(6)<=>O2(16)+2BF(1) 2.759059e-02 3.802 6.324 - -! Reaction index: Chemkin #31; RMG #6174 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_1(4), 2BF(1); -! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+2BF_radical_1(4)<=>O2(16)+2BF(1) 2.759059e-02 3.802 6.324 - -! Reaction index: Chemkin #32; RMG #6175 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_0(2), 2BF(1); -! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+2BF_radical_0(2)<=>O2(16)+2BF(1) 3.062323e+00 3.295 9.354 - -! Reaction index: Chemkin #33; RMG #6176 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(10), 2BF(1); -! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C8H11O(10)<=>O2(16)+2BF(1) 2.547266e-02 4.126 10.322 - -! Reaction index: Chemkin #34; RMG #6177 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(12), 2BF(1); -! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C8H11O(12)<=>O2(16)+2BF(1) 2.547266e-02 4.126 10.322 - -! Reaction index: Chemkin #35; RMG #6178 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(14), 2BF(1); -! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -hydroperoxyl(17)+C8H11O(14)<=>O2(16)+2BF(1) 5.412435e-02 4.061 4.314 - -! Reaction index: Chemkin #36; RMG #6179 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); -2BF(1)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.598e+01 4.816e-01 -7.874e-02 1.949e-03 / - CHEB/ 3.025e+01 7.855e-01 -9.914e-02 -8.808e-03 / - CHEB/ -4.749e-01 4.342e-01 -8.187e-03 -1.851e-02 / - CHEB/ -2.552e-01 1.353e-01 3.926e-02 -1.231e-02 / - CHEB/ -7.781e-02 -1.644e-02 3.616e-02 -1.176e-04 / - CHEB/ -1.126e-03 -4.778e-02 1.354e-02 6.255e-03 / - -! Reaction index: Chemkin #37; RMG #6180 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); -2BF(1)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.577e+01 4.651e-01 -7.557e-02 1.401e-03 / - CHEB/ 2.975e+01 7.698e-01 -9.985e-02 -7.803e-03 / - CHEB/ -5.095e-01 4.375e-01 -1.329e-02 -1.736e-02 / - CHEB/ -2.709e-01 1.447e-01 3.594e-02 -1.255e-02 / - CHEB/ -8.596e-02 -1.010e-02 3.612e-02 -1.076e-03 / - CHEB/ -4.999e-03 -4.605e-02 1.500e-02 5.624e-03 / - -! Reaction index: Chemkin #38; RMG #6181 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); -2BF(1)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.026e+01 3.283e-01 -5.432e-02 -4.425e-04 / - CHEB/ 2.556e+01 5.852e-01 -8.883e-02 -3.407e-03 / - CHEB/ -3.842e-01 4.086e-01 -4.318e-02 -7.912e-03 / - CHEB/ -2.687e-01 2.102e-01 -5.901e-05 -9.143e-03 / - CHEB/ -1.276e-01 6.245e-02 2.092e-02 -5.644e-03 / - CHEB/ -3.849e-02 -9.383e-03 1.965e-02 -5.811e-04 / - -! Reaction index: Chemkin #39; RMG #6182 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); -2BF(1)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.662e+01 5.074e-01 -8.343e-02 2.735e-03 / - CHEB/ 3.067e+01 8.074e-01 -9.663e-02 -1.058e-02 / - CHEB/ -4.754e-01 4.289e-01 -5.697e-04 -1.990e-02 / - CHEB/ -2.496e-01 1.220e-01 4.359e-02 -1.165e-02 / - CHEB/ -7.204e-02 -2.533e-02 3.583e-02 1.333e-03 / - CHEB/ 2.472e-03 -5.016e-02 1.128e-02 7.098e-03 / - -! Reaction index: Chemkin #40; RMG #6183 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); -2BF(1)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.750e+01 1.463e+00 -1.923e-01 -2.632e-02 / - CHEB/ 3.694e+01 1.495e-02 2.573e-02 1.324e-02 / - CHEB/ -7.860e-01 4.626e-01 9.560e-02 -2.487e-02 / - CHEB/ -2.037e-01 8.034e-02 1.162e-02 -2.993e-03 / - CHEB/ -1.174e-02 -8.792e-02 1.385e-02 1.753e-02 / - CHEB/ 2.372e-02 -4.869e-02 -3.709e-04 4.845e-03 / - -! Reaction index: Chemkin #41; RMG #6184 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); -2BF(1)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.496e+01 1.437e+00 -1.971e-01 -2.516e-02 / - CHEB/ 3.709e+01 3.378e-02 3.253e-02 1.322e-02 / - CHEB/ -7.836e-01 4.717e-01 9.068e-02 -2.748e-02 / - CHEB/ -2.217e-01 7.494e-02 1.191e-02 -1.464e-03 / - CHEB/ -2.213e-02 -8.764e-02 1.629e-02 1.718e-02 / - CHEB/ 2.028e-02 -4.758e-02 -8.822e-04 4.548e-03 / - -! Reaction index: Chemkin #42; RMG #6185 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); -2BF(1)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.580e+01 1.387e+00 -2.363e-01 -4.674e-02 / - CHEB/ 3.706e+01 6.523e-02 5.575e-02 2.620e-02 / - CHEB/ -7.337e-01 4.831e-01 1.039e-01 -2.075e-02 / - CHEB/ -1.903e-01 8.106e-02 1.395e-02 -1.054e-03 / - CHEB/ -1.207e-02 -9.297e-02 1.173e-02 1.587e-02 / - CHEB/ 2.250e-02 -5.153e-02 -2.775e-03 3.629e-03 / - -! Reaction index: Chemkin #43; RMG #9523 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), 2BF(1); -C8H12O(1300)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.989e+00 2.549e+00 -4.053e-02 1.138e-03 / - CHEB/ -2.158e+00 9.007e-01 -4.543e-02 -2.196e-03 / - CHEB/ -1.299e+00 4.717e-01 1.523e-02 -6.208e-03 / - CHEB/ -6.536e-01 1.087e-01 3.702e-02 -2.074e-03 / - CHEB/ -2.337e-01 -4.891e-02 1.877e-02 3.174e-03 / - CHEB/ -4.065e-02 -5.533e-02 -2.496e-03 2.848e-03 / - -! Reaction index: Chemkin #44; RMG #9011 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), 2BF(1); C5H5O(1326), 2BF(1); -NC3H7(175)+C5H5O(1326)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.221e+01 4.745e-01 -3.242e-02 7.194e-05 / - CHEB/ -1.655e+00 8.049e-01 -4.215e-02 -1.858e-03 / - CHEB/ -1.151e+00 4.739e-01 1.584e-03 -4.089e-03 / - CHEB/ -6.371e-01 1.590e-01 2.542e-02 -2.159e-03 / - CHEB/ -2.597e-01 -1.155e-02 1.879e-02 1.563e-03 / - CHEB/ -6.384e-02 -4.614e-02 1.940e-03 2.510e-03 / - -! Reaction index: Chemkin #45; RMG #6730 -! Template reaction: H_Abstraction -! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_2(6); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -2BF_radical_0(2)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 2.163867e-03 4.290 7.536 - -! Reaction index: Chemkin #46; RMG #6731 -! Template reaction: H_Abstraction -! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_1(4); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -2BF_radical_0(2)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.163867e-03 4.290 7.536 - -! Reaction index: Chemkin #47; RMG #6732 -! Template reaction: H_Abstraction -! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -2BF_radical_0(2)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.806000e-03 4.340 3.500 - -! Reaction index: Chemkin #48; RMG #6733 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(10), 2BF(1); -! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C8H11O(10)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 - -! Reaction index: Chemkin #49; RMG #6734 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(12), 2BF(1); -! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C8H11O(12)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 - -! Reaction index: Chemkin #50; RMG #6735 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(14), 2BF(1); -! Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C8H11O(14)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.330000e-05 4.870 3.500 - -! Reaction index: Chemkin #51; RMG #6792 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_1(4); 2BF_radical_2(6), 2BF(1); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -2BF_radical_2(6)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.573748e-03 4.290 7.713 - -! Reaction index: Chemkin #52; RMG #6793 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(10), 2BF(1); -! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(10)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.288 - -! Reaction index: Chemkin #53; RMG #6794 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(12), 2BF(1); -! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(12)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.288 - -! Reaction index: Chemkin #54; RMG #6795 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(14), 2BF(1); -! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(14)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 1.067566e-02 4.302 4.423 - -! Reaction index: Chemkin #55; RMG #6852 -! Template reaction: H_Abstraction -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -2BF_radical_2(6)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.706000e-03 4.340 3.100 - -! Reaction index: Chemkin #56; RMG #6853 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(10), 2BF(1); -! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(10)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.288 - -! Reaction index: Chemkin #57; RMG #6854 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(12), 2BF(1); -! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(12)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.288 - -! Reaction index: Chemkin #58; RMG #6855 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(14), 2BF(1); -! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(14)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 1.067566e-02 4.302 4.423 - -! Reaction index: Chemkin #59; RMG #6919 -! Template reaction: H_Abstraction -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(10); -! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -! Euclidian distance = 0 -! family: H_Abstraction -2BF_radical_3(8)+2BF(1)<=>C8H11O(10)+2BF(1) 1.770000e-02 4.340 36.214 - -! Reaction index: Chemkin #60; RMG #6920 -! Template reaction: H_Abstraction -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(12); -! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -! Euclidian distance = 0 -! family: H_Abstraction -2BF_radical_3(8)+2BF(1)<=>C8H11O(12)+2BF(1) 1.770000e-02 4.340 36.346 - -! Reaction index: Chemkin #61; RMG #6921 -! Template reaction: H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O(14), 2BF(1); -! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C8H11O(14)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 6.908408e-03 4.340 -0.244 - -! Reaction index: Chemkin #62; RMG #6936 -! Template reaction: Disproportionation -! Flux pairs: O2(16), hydroperoxyl(17); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -O2(16)+PB8(20)<=>hydroperoxyl(17)+2BF(1) 2.000000e+10 -0.000 0.038 - -! Reaction index: Chemkin #63; RMG #6937 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+PB9(21)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #64; RMG #6938 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+PB10(22)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #65; RMG #7474 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); -2BF_radical_0(2)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.319e+00 1.957e+00 -4.396e-01 1.871e-02 / - CHEB/ 1.021e+01 9.566e-01 1.123e-01 -6.398e-02 / - CHEB/ -4.949e-01 3.458e-01 3.977e-02 2.002e-03 / - CHEB/ -3.414e-01 2.050e-01 1.760e-02 -8.206e-03 / - CHEB/ -2.013e-01 8.722e-02 3.044e-02 -7.026e-03 / - CHEB/ -8.309e-02 6.261e-03 2.202e-02 5.461e-04 / - -! Reaction index: Chemkin #66; RMG #7475 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); -2BF_radical_0(2)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.046e+00 8.993e-01 -1.794e-01 1.090e-02 / - CHEB/ 9.721e+00 1.044e+00 -6.360e-02 3.583e-02 / - CHEB/ -2.848e-01 4.816e-01 -1.061e-01 -2.641e-02 / - CHEB/ -3.389e-01 2.534e-01 -3.206e-02 -1.283e-02 / - CHEB/ -1.929e-01 1.352e-01 1.235e-02 -1.368e-02 / - CHEB/ -7.225e-02 5.307e-02 1.881e-02 -1.274e-02 / - -! Reaction index: Chemkin #67; RMG #7616 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), 2BF_radical_0(2); -C8H11O(10)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.199e+00 1.814e+00 -4.282e-01 3.445e-02 / - CHEB/ 5.557e-01 1.153e+00 4.997e-02 -7.831e-02 / - CHEB/ -7.102e-01 4.092e-01 6.335e-02 -2.050e-02 / - CHEB/ -3.097e-01 1.248e-01 2.440e-02 -6.170e-03 / - CHEB/ -8.841e-02 -6.352e-05 1.590e-02 -3.836e-03 / - CHEB/ -2.233e-02 -1.233e-02 1.216e-02 -1.770e-03 / - -! Reaction index: Chemkin #68; RMG #7683 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), 2BF_radical_0(2); -C8H11O(14)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.590e-01 1.252e+00 -3.427e-01 -2.601e-02 / - CHEB/ 7.473e+00 1.323e+00 -1.961e-01 -1.747e-04 / - CHEB/ -4.832e-01 4.067e-01 1.619e-01 -5.293e-02 / - CHEB/ -4.871e-01 3.715e-01 3.554e-02 -2.448e-02 / - CHEB/ -2.124e-01 7.810e-02 1.854e-02 1.824e-02 / - CHEB/ -8.028e-02 -1.619e-02 2.467e-02 1.129e-03 / - -! Reaction index: Chemkin #69; RMG #7651 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), 2BF_radical_0(2); -C8H11O(12)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.889e+00 1.220e+00 -6.225e-01 -1.152e-02 / - CHEB/ 2.886e+00 1.450e+00 1.072e-01 -6.274e-02 / - CHEB/ -6.885e-01 5.049e-01 9.738e-02 -2.562e-02 / - CHEB/ -3.352e-01 1.596e-01 3.403e-02 -7.907e-03 / - CHEB/ -1.742e-01 2.874e-02 2.020e-02 -1.726e-03 / - CHEB/ -7.498e-02 -3.701e-03 2.085e-02 1.647e-03 / - -! Reaction index: Chemkin #70; RMG #7539 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); -2BF_radical_2(6)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.952e+00 2.097e+00 -1.169e-01 -2.112e-02 / - CHEB/ 1.106e+01 6.653e-01 -1.806e-02 1.251e-02 / - CHEB/ -4.475e-01 2.439e-01 -4.430e-02 3.492e-02 / - CHEB/ -3.507e-01 1.778e-01 -2.783e-02 8.407e-03 / - CHEB/ -2.213e-01 1.300e-01 -3.942e-03 -1.383e-02 / - CHEB/ -9.011e-02 5.106e-02 4.015e-03 -1.393e-02 / - -! Reaction index: Chemkin #71; RMG #7682 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), 2BF_radical_1(4); -C8H11O(14)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.622e+00 1.581e+00 -2.981e-01 -9.968e-03 / - CHEB/ 3.719e+00 1.041e+00 5.392e-02 -3.535e-02 / - CHEB/ -6.077e-01 3.947e-01 2.919e-02 1.599e-02 / - CHEB/ -4.109e-01 2.443e-01 8.101e-03 -1.174e-03 / - CHEB/ -2.631e-01 1.415e-01 1.325e-02 -4.988e-03 / - CHEB/ -1.286e-01 4.795e-02 1.088e-02 -3.294e-04 / - -! Reaction index: Chemkin #72; RMG #7650 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), 2BF_radical_1(4); -C8H11O(12)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.797e-02 1.428e+00 -5.754e-01 -1.098e-02 / - CHEB/ 4.606e+00 1.956e+00 2.154e-01 -7.157e-02 / - CHEB/ -2.065e-02 2.737e-01 1.624e-01 3.279e-02 / - CHEB/ 2.009e-02 1.051e-01 5.102e-02 6.972e-03 / - CHEB/ -9.283e-02 6.442e-02 2.405e-02 -7.156e-03 / - CHEB/ -1.097e-01 -1.520e-02 4.847e-03 -2.981e-03 / - -! Reaction index: Chemkin #73; RMG #7540 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); -2BF_radical_2(6)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.448e-01 8.857e-01 5.080e-02 -3.463e-02 / - CHEB/ 7.318e+00 4.048e-01 -1.728e-01 6.111e-02 / - CHEB/ -2.931e-01 3.878e-01 -1.302e-01 7.561e-03 / - CHEB/ -2.485e-01 2.585e-01 -5.248e-02 -7.485e-03 / - CHEB/ -1.404e-01 1.481e-01 -1.590e-02 -1.865e-02 / - CHEB/ -6.004e-02 6.877e-02 1.238e-03 -1.503e-02 / - -! Reaction index: Chemkin #74; RMG #7615 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), 2BF_radical_2(6); -C8H11O(10)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.170e+00 2.201e+00 -1.125e-01 -4.660e-02 / - CHEB/ 3.019e+00 4.873e-01 -1.352e-02 5.777e-02 / - CHEB/ -4.823e-01 2.958e-01 -5.464e-02 2.446e-02 / - CHEB/ -2.921e-01 1.471e-01 -4.358e-02 4.985e-03 / - CHEB/ -1.121e-01 7.902e-02 -2.748e-02 -1.695e-02 / - CHEB/ -3.873e-02 4.811e-02 -3.356e-03 -2.009e-02 / - -! Reaction index: Chemkin #75; RMG #7681 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), 2BF_radical_2(6); -C8H11O(14)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.121e+00 9.665e-01 8.212e-02 -7.876e-03 / - CHEB/ 3.278e+00 5.669e-01 -1.856e-01 4.579e-02 / - CHEB/ -4.239e-01 4.844e-01 -1.007e-01 5.985e-05 / - CHEB/ -3.675e-01 3.102e-01 -2.777e-02 -8.745e-03 / - CHEB/ -2.239e-01 1.779e-01 -1.241e-03 -1.497e-02 / - CHEB/ -1.058e-01 7.938e-02 7.064e-03 -1.094e-02 / - -! Reaction index: Chemkin #76; RMG #7649 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), 2BF_radical_2(6); -C8H11O(12)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.893e+00 1.157e+00 -1.665e-01 -6.026e-02 / - CHEB/ 4.127e+00 1.390e+00 -1.231e-01 3.774e-02 / - CHEB/ -2.950e-01 3.376e-01 4.116e-03 1.633e-02 / - CHEB/ -2.344e-01 9.207e-02 -1.221e-02 1.096e-02 / - CHEB/ -1.908e-01 9.869e-02 -1.659e-02 -1.370e-02 / - CHEB/ -1.028e-01 7.072e-02 1.675e-03 -1.546e-02 / - -! Reaction index: Chemkin #77; RMG #7613 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), 2BF_radical_3(8); -C8H11O(10)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.122e+00 6.582e-01 -1.568e-01 -3.897e-02 / - CHEB/ 4.754e+00 1.052e+00 -1.409e-01 6.262e-02 / - CHEB/ -6.120e-02 5.963e-01 -1.046e-01 8.982e-04 / - CHEB/ -1.439e-01 2.526e-01 -2.004e-02 -1.662e-02 / - CHEB/ -8.427e-02 8.503e-02 7.801e-03 -2.088e-02 / - CHEB/ -6.639e-02 3.504e-02 1.088e-02 -1.210e-02 / - -! Reaction index: Chemkin #78; RMG #7680 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), 2BF_radical_3(8); -C8H11O(14)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.473e+00 4.594e-01 -3.920e-02 -2.657e-02 / - CHEB/ 5.117e+00 1.150e+00 -2.534e-01 3.140e-02 / - CHEB/ -4.697e-01 5.295e-01 -5.787e-03 -3.277e-02 / - CHEB/ -3.439e-01 2.910e-01 1.887e-02 -1.944e-02 / - CHEB/ -1.839e-01 1.145e-01 1.857e-02 5.841e-05 / - CHEB/ -9.535e-02 4.578e-02 5.032e-03 4.969e-03 / - -! Reaction index: Chemkin #79; RMG #7648 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), 2BF_radical_3(8); -C8H11O(12)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.852e-01 3.943e-01 -3.459e-01 -8.735e-02 / - CHEB/ 5.371e+00 1.689e+00 -9.758e-02 1.572e-02 / - CHEB/ -1.685e-01 2.593e-01 2.763e-02 2.877e-02 / - CHEB/ -1.195e-01 1.673e-01 -3.838e-03 6.995e-03 / - CHEB/ -1.338e-01 1.426e-01 4.396e-03 -2.427e-03 / - CHEB/ -1.023e-01 5.862e-02 6.264e-03 -3.118e-03 / - -! Reaction index: Chemkin #80; RMG #7609 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(12); -C8H11O(10)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.258e+00 2.329e+00 -3.581e-01 -4.338e-02 / - CHEB/ 2.451e+00 1.113e+00 8.008e-02 -2.072e-02 / - CHEB/ -9.067e-01 3.244e-01 9.757e-02 -3.765e-03 / - CHEB/ -3.316e-01 3.708e-02 3.427e-02 6.844e-03 / - CHEB/ -1.008e-01 -1.615e-02 4.344e-03 3.104e-03 / - CHEB/ -3.774e-02 -7.877e-03 4.852e-03 2.359e-04 / - -! Reaction index: Chemkin #81; RMG #7614 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(14); -C8H11O(10)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.873e+00 1.910e+00 -1.251e-01 -5.057e-02 / - CHEB/ 7.241e+00 1.331e+00 -2.178e-01 3.007e-02 / - CHEB/ -5.106e-01 1.545e-01 1.194e-01 -9.942e-03 / - CHEB/ -4.859e-01 2.721e-01 5.403e-02 -3.481e-02 / - CHEB/ -1.385e-01 7.486e-02 -2.397e-02 1.316e-02 / - CHEB/ -5.295e-02 -1.513e-02 2.971e-02 2.177e-03 / - -! Reaction index: Chemkin #82; RMG #7678 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(12); -C8H11O(14)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.022e+00 1.357e-01 3.857e-02 -1.183e-02 / - CHEB/ 9.504e+00 2.241e+00 -2.421e-01 -5.965e-02 / - CHEB/ 3.702e-01 9.198e-01 -1.127e-01 -2.555e-02 / - CHEB/ -2.802e-01 5.464e-02 -4.129e-02 4.528e-02 / - CHEB/ -2.843e-01 -8.968e-02 3.195e-02 3.723e-02 / - CHEB/ -1.009e-01 1.708e-02 5.979e-02 -5.107e-03 / - -! Reaction index: Chemkin #83; RMG #12311 -! PDep reaction: PDepNetwork #114 -! Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); -H_rad(19)+2BF(1)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.006e+01 4.667e-01 -8.123e-02 3.387e-05 / - CHEB/ 7.048e-01 7.342e-01 -9.946e-02 -9.786e-03 / - CHEB/ -2.859e-01 3.707e-01 -7.005e-03 -1.456e-02 / - CHEB/ -1.834e-01 1.255e-01 2.831e-02 -6.685e-03 / - CHEB/ -1.051e-01 3.535e-02 2.187e-02 3.415e-04 / - CHEB/ -6.577e-02 1.275e-02 1.152e-02 1.512e-03 / - -! Reaction index: Chemkin #84; RMG #7746 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), PB8(20); -PB9(21)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.752e+00 8.651e-01 -8.493e-02 2.974e-02 / - CHEB/ 8.512e+00 1.144e+00 -7.952e-02 9.153e-03 / - CHEB/ -5.942e-01 5.689e-01 -1.699e-02 -1.988e-02 / - CHEB/ -4.237e-01 2.903e-01 1.609e-02 -1.565e-02 / - CHEB/ -2.951e-01 1.593e-01 2.320e-02 -3.955e-03 / - CHEB/ -1.724e-01 7.090e-02 1.484e-02 4.789e-04 / - -! Reaction index: Chemkin #85; RMG #12312 -! PDep reaction: PDepNetwork #114 -! Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); -H_rad(19)+2BF(1)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.688e+00 4.770e-01 -9.466e-03 1.400e-02 / - CHEB/ 9.944e-01 7.377e-01 -3.575e-02 1.446e-02 / - CHEB/ -5.545e-01 4.397e-01 -3.063e-02 -1.242e-02 / - CHEB/ -3.471e-01 2.352e-01 2.926e-03 -1.937e-02 / - CHEB/ -2.037e-01 1.032e-01 2.487e-02 -9.266e-03 / - CHEB/ -9.271e-02 1.728e-02 2.118e-02 3.089e-04 / - -! Reaction index: Chemkin #86; RMG #12370 -! PDep reaction: PDepNetwork #116 -! Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); -H_rad(19)+2BF(1)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.849e+00 5.426e-01 -8.269e-02 1.442e-02 / - CHEB/ 1.148e+00 7.893e-01 -5.661e-02 -8.187e-03 / - CHEB/ -4.616e-01 4.434e-01 1.247e-02 -1.824e-02 / - CHEB/ -2.856e-01 1.826e-01 3.403e-02 -1.172e-02 / - CHEB/ -1.167e-01 2.648e-02 3.132e-02 -3.448e-03 / - CHEB/ -2.131e-02 -3.314e-02 1.701e-02 2.207e-03 / - -! Reaction index: Chemkin #87; RMG #8950 -! PDep reaction: PDepNetwork #41 -! Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); -O2(16)+2BF_radical_0(2)(+M)<=>2BF_peroxyl_0(3)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.199e+01 2.053e-01 -7.089e-02 6.926e-03 / - CHEB/ -3.094e-01 3.689e-01 -1.226e-01 8.955e-03 / - CHEB/ -2.073e-01 2.675e-01 -7.730e-02 -1.520e-03 / - CHEB/ -1.260e-01 1.568e-01 -3.173e-02 -9.530e-03 / - CHEB/ -6.734e-02 7.582e-02 -3.762e-03 -1.092e-02 / - CHEB/ -3.419e-02 3.310e-02 5.549e-03 -7.609e-03 / - -! Reaction index: Chemkin #88; RMG #8958 -! PDep reaction: PDepNetwork #42 -! Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); -O2(16)+2BF_radical_1(4)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.265e+01 3.082e-01 -8.307e-02 1.728e-03 / - CHEB/ -5.800e-01 5.322e-01 -1.326e-01 -2.945e-03 / - CHEB/ -3.189e-01 3.412e-01 -6.148e-02 -1.371e-02 / - CHEB/ -1.621e-01 1.606e-01 -4.362e-03 -1.664e-02 / - CHEB/ -7.266e-02 5.682e-02 1.636e-02 -1.087e-02 / - CHEB/ -3.458e-02 2.032e-02 1.327e-02 -3.830e-03 / - -! Reaction index: Chemkin #89; RMG #8968 -! PDep reaction: PDepNetwork #43 -! Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); -O2(16)+2BF_radical_2(6)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.250e+01 4.389e-01 -7.324e-02 -3.300e-03 / - CHEB/ -7.386e-01 7.410e-01 -1.047e-01 -1.171e-02 / - CHEB/ -4.747e-01 4.386e-01 -2.224e-02 -1.737e-02 / - CHEB/ -2.405e-01 1.686e-01 3.102e-02 -1.272e-02 / - CHEB/ -1.006e-01 3.100e-02 3.559e-02 -2.353e-03 / - CHEB/ -4.337e-02 -3.320e-03 1.841e-02 3.706e-03 / - -! Reaction index: Chemkin #90; RMG #8978 -! PDep reaction: PDepNetwork #44 -! Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); -O2(16)+2BF_radical_3(8)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.143e+01 9.760e-01 -1.183e-01 -2.110e-04 / - CHEB/ -1.419e+00 9.844e-01 2.059e-02 -2.772e-02 / - CHEB/ -4.798e-01 1.308e-01 7.944e-02 6.344e-03 / - CHEB/ -1.118e-01 -6.613e-02 2.152e-02 1.391e-02 / - CHEB/ -4.905e-02 -2.811e-02 -2.615e-03 4.235e-03 / - CHEB/ -3.428e-02 -4.435e-03 -2.567e-03 5.186e-04 / - -! Reaction index: Chemkin #91; RMG #9569 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1326); -C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.795e+00 8.398e-01 -5.408e-02 2.974e-03 / - CHEB/ 1.511e+00 1.151e+00 -1.406e-02 -6.733e-03 / - CHEB/ -5.492e-01 2.601e-01 7.402e-02 -4.952e-03 / - CHEB/ -4.293e-01 -1.573e-01 3.215e-02 8.735e-03 / - CHEB/ -1.027e-01 -1.253e-01 -2.334e-02 5.560e-03 / - CHEB/ 1.353e-02 -1.124e-02 -2.201e-02 -3.278e-03 / - -! Reaction index: Chemkin #92; RMG #9013 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), 2BF_radical_2(6); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.456e+00 -6.707e-01 -1.564e-01 9.507e-03 / - CHEB/ 8.223e+00 8.430e-01 1.554e-01 -3.061e-02 / - CHEB/ -2.507e-01 -7.342e-02 5.004e-02 2.686e-02 / - CHEB/ -1.351e-01 -1.197e-01 -4.226e-02 3.778e-03 / - CHEB/ -1.934e-02 -7.086e-03 -1.993e-02 -1.050e-02 / - CHEB/ 5.795e-03 2.344e-02 6.847e-03 -2.638e-03 / - -! Reaction index: Chemkin #93; RMG #9014 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), 2BF_radical_1(4); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.305e+00 -7.170e-01 -1.498e-01 1.201e-02 / - CHEB/ 7.776e+00 8.914e-01 1.404e-01 -3.299e-02 / - CHEB/ -2.977e-01 -6.346e-02 5.989e-02 2.458e-02 / - CHEB/ -1.560e-01 -1.300e-01 -4.033e-02 6.579e-03 / - CHEB/ -2.405e-02 -1.170e-02 -2.334e-02 -1.019e-02 / - CHEB/ 5.931e-03 2.463e-02 5.689e-03 -3.667e-03 / - -! Reaction index: Chemkin #94; RMG #9015 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), 2BF_radical_3(8); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.182e+00 -1.077e+00 -6.850e-02 5.752e-03 / - CHEB/ 4.550e+00 1.153e+00 4.165e-03 -1.181e-02 / - CHEB/ -3.574e-01 1.580e-01 8.823e-02 -2.725e-03 / - CHEB/ -2.853e-01 -1.858e-01 1.494e-02 1.251e-02 / - CHEB/ -4.853e-02 -9.366e-02 -3.389e-02 2.629e-03 / - CHEB/ 2.033e-02 1.235e-02 -1.697e-02 -5.780e-03 / - -! Reaction index: Chemkin #95; RMG #9016 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), 2BF_radical_0(2); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.018e+00 -6.131e-01 -1.614e-01 5.214e-03 / - CHEB/ 8.606e+00 7.823e-01 1.704e-01 -2.540e-02 / - CHEB/ -2.374e-01 -8.517e-02 3.717e-02 2.841e-02 / - CHEB/ -1.236e-01 -1.071e-01 -4.356e-02 1.128e-04 / - CHEB/ -1.810e-02 -1.305e-03 -1.550e-02 -1.041e-02 / - CHEB/ 3.874e-03 2.191e-02 8.043e-03 -1.281e-03 / - -! Reaction index: Chemkin #96; RMG #9017 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C8H11O(10); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.390e+01 -7.233e-02 -4.477e-02 -1.986e-02 / - CHEB/ 1.409e+01 8.493e-02 5.220e-02 2.278e-02 / - CHEB/ -4.411e-01 1.238e-02 7.826e-03 3.651e-03 / - CHEB/ 4.634e-03 -3.927e-02 -2.319e-02 -9.204e-03 / - CHEB/ -3.150e-02 1.198e-02 6.051e-03 1.370e-03 / - CHEB/ -1.667e-02 5.677e-03 3.707e-03 1.803e-03 / - -! Reaction index: Chemkin #97; RMG #9018 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C8H11O(12); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.138e+01 -7.951e-02 -4.871e-02 -2.114e-02 / - CHEB/ 1.425e+01 9.484e-02 5.760e-02 2.449e-02 / - CHEB/ -4.333e-01 1.029e-02 6.673e-03 3.279e-03 / - CHEB/ -1.897e-02 -4.070e-02 -2.380e-02 -9.241e-03 / - CHEB/ -4.107e-02 1.298e-02 6.390e-03 1.287e-03 / - CHEB/ -1.787e-02 5.371e-03 3.603e-03 1.825e-03 / - -! Reaction index: Chemkin #98; RMG #9019 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C8H11O(14); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.221e+01 -1.363e-01 -8.660e-02 -4.067e-02 / - CHEB/ 1.422e+01 1.297e-01 8.060e-02 3.605e-02 / - CHEB/ -3.873e-01 2.598e-02 1.690e-02 8.342e-03 / - CHEB/ 1.599e-02 -3.570e-02 -2.048e-02 -7.510e-03 / - CHEB/ -3.100e-02 8.141e-03 3.546e-03 1.810e-04 / - CHEB/ -1.718e-02 1.582e-03 1.073e-03 5.385e-04 / - -! Reaction index: Chemkin #99; RMG #9303 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), 2BF(1); -C8H12O(1334)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.045e+00 6.278e-01 -6.181e-02 2.826e-03 / - CHEB/ 9.053e+00 1.041e+00 -8.220e-02 8.245e-05 / - CHEB/ -1.242e+00 5.759e-01 -8.752e-03 -6.018e-03 / - CHEB/ -7.132e-01 1.759e-01 2.464e-02 -3.165e-03 / - CHEB/ -2.881e-01 -7.161e-03 1.293e-02 1.982e-03 / - CHEB/ -7.582e-02 -2.817e-02 -5.615e-03 2.038e-03 / - -! Reaction index: Chemkin #100; RMG #9023 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), C8H12O(1334); C5H5O(1326), C8H12O(1334); -NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.039e+00 -7.977e-01 -1.215e-01 3.686e-03 / - CHEB/ 3.470e+00 1.772e+00 -1.167e-01 -9.787e-03 / - CHEB/ -6.961e-01 6.476e-01 3.648e-02 -1.425e-02 / - CHEB/ -6.082e-01 1.153e-02 4.316e-02 -6.437e-04 / - CHEB/ -2.036e-01 -8.305e-02 1.853e-03 1.082e-03 / - CHEB/ -3.397e-02 -1.208e-02 -4.401e-03 -3.135e-03 / - -! Reaction index: Chemkin #101; RMG #9524 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1334); -C8H12O(1300)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.594e+00 2.387e+00 -6.488e-02 -1.107e-04 / - CHEB/ -1.038e+00 6.714e-01 -9.950e-02 -4.101e-03 / - CHEB/ -5.612e-01 4.283e-01 -3.395e-02 -1.037e-02 / - CHEB/ -3.015e-01 1.828e-01 1.869e-02 -1.062e-02 / - CHEB/ -1.340e-01 3.227e-02 3.321e-02 -4.365e-03 / - CHEB/ -5.156e-02 -1.604e-02 2.042e-02 1.908e-03 / - -! Reaction index: Chemkin #102; RMG #697 -! Library reaction: CurranPentane -! Flux pairs: O2(16), NC3H7O2(178); NC3H7(175), NC3H7O2(178); -O2(16)+NC3H7(175)<=>NC3H7O2(178) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 9.200e+08 0.405 -4.399 / - PLOG/ 0.100000 1.450e+14 -0.984 -1.711 / - PLOG/ 1.000000 2.090e+13 -0.499 -0.938 / - PLOG/ 10.000000 1.150e+20 -2.420 2.451 / - PLOG/ 100.000000 2.070e+16 -1.300 0.803 / - -! Reaction index: Chemkin #103; RMG #9312 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_2(6); -C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.619e+01 3.006e-02 -2.735e-01 1.578e-02 / - CHEB/ 1.710e+01 1.757e+00 7.796e-02 -5.294e-02 / - CHEB/ -5.855e-01 2.323e-01 1.039e-01 3.565e-04 / - CHEB/ -3.137e-01 -1.217e-01 2.404e-02 2.607e-03 / - CHEB/ -8.611e-02 -5.514e-02 7.055e-04 3.798e-03 / - CHEB/ -3.302e-02 1.524e-02 -1.889e-03 5.226e-03 / - -! Reaction index: Chemkin #104; RMG #9313 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_1(4); -C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.603e+01 -3.594e-02 -2.626e-01 1.705e-02 / - CHEB/ 1.668e+01 1.797e+00 5.840e-02 -5.274e-02 / - CHEB/ -6.333e-01 2.534e-01 1.067e-01 -1.171e-03 / - CHEB/ -3.405e-01 -1.221e-01 2.582e-02 2.919e-03 / - CHEB/ -9.357e-02 -5.802e-02 1.042e-03 2.700e-03 / - CHEB/ -3.347e-02 1.474e-02 -1.155e-03 4.987e-03 / - -! Reaction index: Chemkin #105; RMG #9314 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_3(8); -C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.156e+01 -5.614e-01 -1.548e-01 7.254e-03 / - CHEB/ 1.386e+01 1.922e+00 -9.181e-02 -2.144e-02 / - CHEB/ -6.784e-01 5.220e-01 8.036e-02 -1.652e-02 / - CHEB/ -5.120e-01 -7.461e-02 4.660e-02 1.996e-03 / - CHEB/ -1.507e-01 -8.596e-02 1.787e-03 -3.988e-04 / - CHEB/ -2.761e-02 -1.268e-04 1.205e-03 -1.681e-03 / - -! Reaction index: Chemkin #106; RMG #9315 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_0(2); -C8H12O(1334)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.676e+01 1.160e-01 -2.839e-01 1.308e-02 / - CHEB/ 1.744e+01 1.708e+00 1.008e-01 -5.154e-02 / - CHEB/ -5.736e-01 2.051e-01 1.002e-01 1.671e-03 / - CHEB/ -2.947e-01 -1.222e-01 2.189e-02 2.581e-03 / - CHEB/ -8.058e-02 -5.184e-02 -1.091e-04 5.373e-03 / - CHEB/ -3.349e-02 1.554e-02 -2.944e-03 5.265e-03 / - -! Reaction index: Chemkin #107; RMG #9316 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(10); -C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.690e+01 1.044e+00 -2.537e-01 -5.400e-03 / - CHEB/ 2.266e+01 9.021e-01 1.457e-01 -4.122e-02 / - CHEB/ -7.155e-01 1.128e-01 9.587e-02 1.487e-02 / - CHEB/ -7.955e-02 -1.205e-01 -1.596e-02 1.348e-02 / - CHEB/ -5.471e-02 -2.265e-02 -1.397e-02 3.457e-03 / - CHEB/ -4.201e-02 1.474e-02 -2.064e-03 -4.338e-03 / - -! Reaction index: Chemkin #108; RMG #9317 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(12); -C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.418e+01 9.979e-01 -2.840e-01 -1.261e-02 / - CHEB/ 2.283e+01 9.706e-01 1.850e-01 -3.867e-02 / - CHEB/ -5.725e-01 7.288e-02 7.480e-02 1.570e-02 / - CHEB/ -9.677e-02 -1.053e-01 -7.128e-03 1.372e-02 / - CHEB/ -2.671e-02 -2.945e-02 -1.739e-02 3.334e-03 / - CHEB/ -3.644e-02 1.904e-02 -5.511e-04 -4.176e-03 / - -! Reaction index: Chemkin #109; RMG #9318 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(14); -C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.520e+01 9.750e-01 -2.949e-01 -2.576e-02 / - CHEB/ 2.279e+01 9.482e-01 1.710e-01 -2.856e-02 / - CHEB/ -6.630e-01 1.273e-01 1.049e-01 1.863e-02 / - CHEB/ -6.882e-02 -1.158e-01 -1.235e-02 1.523e-02 / - CHEB/ -5.409e-02 -2.592e-02 -1.581e-02 2.733e-03 / - CHEB/ -4.246e-02 1.082e-02 -4.570e-03 -5.390e-03 / - -! Reaction index: Chemkin #110; RMG #7785 -! PDep reaction: PDepNetwork #39 -! Flux pairs: NC3H7(175), IC3H7(176); -NC3H7(175)(+M)<=>IC3H7(176)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.907e+00 3.604e-01 -6.482e-02 1.534e-03 / - CHEB/ 1.127e+01 6.056e-01 -9.101e-02 -4.778e-03 / - CHEB/ -3.663e-01 3.650e-01 -2.389e-02 -1.232e-02 / - CHEB/ -2.033e-01 1.518e-01 1.581e-02 -9.091e-03 / - CHEB/ -8.308e-02 3.194e-02 2.035e-02 -1.407e-03 / - CHEB/ -2.147e-02 -1.021e-02 9.945e-03 2.773e-03 / - -! Reaction index: Chemkin #111; RMG #9570 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_2(6); -C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.510e+00 1.354e+00 -1.549e-01 7.911e-03 / - CHEB/ 6.868e+00 8.262e-01 1.596e-01 -2.829e-02 / - CHEB/ -1.640e-01 -9.159e-02 4.320e-02 2.754e-02 / - CHEB/ -1.184e-01 -1.151e-01 -4.461e-02 1.651e-03 / - CHEB/ -1.924e-02 1.801e-04 -1.690e-02 -1.072e-02 / - CHEB/ 2.950e-03 2.410e-02 8.602e-03 -1.620e-03 / - -! Reaction index: Chemkin #112; RMG #9571 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_1(4); -C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.376e+00 1.310e+00 -1.491e-01 1.047e-02 / - CHEB/ 6.433e+00 8.740e-01 1.460e-01 -3.100e-02 / - CHEB/ -2.106e-01 -8.412e-02 5.303e-02 2.576e-02 / - CHEB/ -1.389e-01 -1.254e-01 -4.350e-02 4.388e-03 / - CHEB/ -2.358e-02 -3.508e-03 -2.030e-02 -1.070e-02 / - CHEB/ 3.104e-03 2.565e-02 7.820e-03 -2.630e-03 / - -! Reaction index: Chemkin #113; RMG #9572 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_3(8); -C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.103e+00 9.652e-01 -7.458e-02 6.661e-03 / - CHEB/ 3.369e+00 1.148e+00 1.487e-02 -1.407e-02 / - CHEB/ -2.921e-01 1.066e-01 9.162e-02 -5.396e-04 / - CHEB/ -2.584e-01 -1.946e-01 4.635e-03 1.355e-02 / - CHEB/ -4.073e-02 -7.572e-02 -3.705e-02 4.695e-04 / - CHEB/ 1.760e-02 2.248e-02 -1.282e-02 -6.618e-03 / - -! Reaction index: Chemkin #114; RMG #9573 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_0(2); -C8H12O(1300)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.050e+00 1.409e+00 -1.591e-01 3.670e-03 / - CHEB/ 7.241e+00 7.662e-01 1.731e-01 -2.286e-02 / - CHEB/ -1.515e-01 -1.005e-01 3.056e-02 2.850e-02 / - CHEB/ -1.075e-01 -1.024e-01 -4.496e-02 -1.834e-03 / - CHEB/ -1.854e-02 4.871e-03 -1.256e-02 -1.030e-02 / - CHEB/ 9.717e-04 2.211e-02 9.344e-03 -3.323e-04 / - -! Reaction index: Chemkin #115; RMG #9574 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(10); -C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.575e+01 1.931e+00 -4.303e-02 -1.916e-02 / - CHEB/ 1.263e+01 8.227e-02 5.066e-02 2.221e-02 / - CHEB/ -3.724e-01 1.085e-02 6.883e-03 3.240e-03 / - CHEB/ 1.620e-02 -3.793e-02 -2.248e-02 -9.002e-03 / - CHEB/ -3.242e-02 1.223e-02 6.273e-03 1.532e-03 / - CHEB/ -1.905e-02 5.468e-03 3.606e-03 1.789e-03 / - -! Reaction index: Chemkin #116; RMG #9575 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(12); -C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.324e+01 1.924e+00 -4.685e-02 -2.041e-02 / - CHEB/ 1.279e+01 9.191e-02 5.592e-02 2.390e-02 / - CHEB/ -3.642e-01 8.717e-03 5.713e-03 2.858e-03 / - CHEB/ -7.183e-03 -3.931e-02 -2.308e-02 -9.051e-03 / - CHEB/ -4.203e-02 1.324e-02 6.639e-03 1.468e-03 / - CHEB/ -2.028e-02 5.167e-03 3.505e-03 1.814e-03 / - -! Reaction index: Chemkin #117; RMG #9576 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(14); -C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.406e+01 1.868e+00 -8.408e-02 -3.961e-02 / - CHEB/ 1.276e+01 1.270e-01 7.907e-02 3.552e-02 / - CHEB/ -3.188e-01 2.367e-02 1.549e-02 7.730e-03 / - CHEB/ 2.743e-02 -3.472e-02 -2.000e-02 -7.429e-03 / - CHEB/ -3.188e-02 8.486e-03 3.815e-03 3.470e-04 / - CHEB/ -1.948e-02 1.533e-03 1.065e-03 5.577e-04 / - -! Reaction index: Chemkin #118; RMG #9453 -! PDep reaction: PDepNetwork #47 -! Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); -O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.349e+01 -3.078e-03 -2.142e-03 -1.203e-03 / - CHEB/ 2.205e+01 -2.939e-03 -2.044e-03 -1.146e-03 / - CHEB/ -1.319e+00 -5.168e-05 -3.508e-05 -1.872e-05 / - CHEB/ -2.968e-01 6.173e-04 4.290e-04 2.403e-04 / - CHEB/ -1.356e-01 3.495e-04 2.426e-04 1.355e-04 / - CHEB/ -4.810e-02 -7.020e-05 -4.899e-05 -2.767e-05 / -DUPLICATE - -! Reaction index: Chemkin #119; RMG #9496 -! PDep reaction: PDepNetwork #46 -! Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); -O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.077e+01 8.224e-01 -1.541e-01 2.944e-03 / - CHEB/ -5.747e-01 8.250e-01 -1.852e-02 -3.904e-02 / - CHEB/ -3.211e-01 2.413e-01 6.247e-02 -8.840e-03 / - CHEB/ -1.476e-01 5.633e-02 3.813e-02 6.328e-03 / - CHEB/ -6.646e-02 6.416e-03 1.716e-02 5.822e-03 / - CHEB/ -1.940e-02 -1.316e-02 6.054e-03 3.966e-03 / -DUPLICATE - -! Reaction index: Chemkin #120; RMG #320 -! Library reaction: CurranPentane -! Flux pairs: R1_44(40), C2H5(127); R1_44(40), H_rad(19); -R1_44(40)+R1_44(40)<=>H_rad(19)+C2H5(127) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 4.740e+12 0.105 10.664 / - PLOG/ 0.100000 2.570e+13 -0.096 11.406 / - PLOG/ 1.000000 3.100e+14 -0.362 13.373 / - PLOG/ 10.000000 2.150e+10 0.885 13.533 / - PLOG/ 100.000000 1.032e+02 3.230 11.236 / - -! Reaction index: Chemkin #121; RMG #657 -! Library reaction: CurranPentane -! Flux pairs: IC3H7(176), C2H5(127); H_rad(19), R1_44(40); -H_rad(19)+IC3H7(176)<=>R1_44(40)+C2H5(127) 2.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #122; RMG #4314 -! Library reaction: JetSurF2.0 -! Flux pairs: NC3H7(175), C2H5(127); H_rad(19), R1_44(40); -H_rad(19)+NC3H7(175)<=>R1_44(40)+C2H5(127) 3.700000e+24 -2.920 12.505 - -! Reaction index: Chemkin #123; RMG #8987 -! PDep reaction: PDepNetwork #48 -! Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); -O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.041e+01 1.662e+00 -1.207e-01 -1.467e-02 / - CHEB/ -1.392e+00 3.656e-01 1.222e-01 8.768e-03 / - CHEB/ -2.231e-01 -5.719e-03 5.455e-03 5.320e-03 / - CHEB/ 3.773e-02 -1.785e-02 -6.701e-03 -4.923e-04 / - CHEB/ 1.419e-02 -3.961e-03 -1.883e-03 -1.900e-04 / - CHEB/ -2.089e-02 -1.267e-03 -1.535e-04 1.965e-04 / -DUPLICATE - -! Reaction index: Chemkin #124; RMG #9455 -! PDep reaction: PDepNetwork #47 -! Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); -O2(16)+C5H5O(1326)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.041e+01 1.660e+00 -1.201e-01 -1.444e-02 / - CHEB/ -1.393e+00 3.679e-01 1.215e-01 8.477e-03 / - CHEB/ -2.230e-01 -5.876e-03 5.541e-03 5.341e-03 / - CHEB/ 3.764e-02 -1.806e-02 -6.659e-03 -4.523e-04 / - CHEB/ 1.398e-02 -4.012e-03 -1.873e-03 -1.755e-04 / - CHEB/ -2.103e-02 -1.273e-03 -1.505e-04 1.935e-04 / -DUPLICATE - -! Reaction index: Chemkin #125; RMG #6212 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), C2H5(127); 2BF(1), C6H7O(1325); -2BF(1)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.935e+01 3.454e-01 -6.120e-02 5.044e-04 / - CHEB/ 2.659e+01 6.063e-01 -9.699e-02 -3.016e-03 / - CHEB/ -6.457e-01 4.043e-01 -4.145e-02 -9.567e-03 / - CHEB/ -3.437e-01 1.900e-01 6.223e-03 -1.074e-02 / - CHEB/ -1.403e-01 4.332e-02 2.485e-02 -5.683e-03 / - CHEB/ -3.746e-02 -1.814e-02 1.935e-02 3.926e-04 / - -! Reaction index: Chemkin #126; RMG #9048 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C6H7O(1325); NC3H7(175), C2H5(127); -NC3H7(175)+C5H5O(1326)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.520e+00 -9.889e-01 -9.385e-02 1.076e-02 / - CHEB/ 5.051e+00 1.108e+00 3.608e-02 -2.168e-02 / - CHEB/ -5.561e-01 7.880e-02 9.532e-02 2.662e-03 / - CHEB/ -3.126e-01 -1.765e-01 -3.241e-03 1.527e-02 / - CHEB/ -7.265e-02 -6.457e-02 -3.645e-02 -9.958e-04 / - CHEB/ 2.426e-03 1.896e-02 -1.042e-02 -6.890e-03 / - -! Reaction index: Chemkin #127; RMG #9346 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), C2H5(127); C8H12O(1334), C6H7O(1325); -C8H12O(1334)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.017e+01 -4.430e-01 -1.900e-01 1.324e-02 / - CHEB/ 1.426e+01 1.898e+00 -6.466e-02 -3.224e-02 / - CHEB/ -8.425e-01 4.283e-01 9.514e-02 -1.449e-02 / - CHEB/ -5.135e-01 -9.510e-02 3.967e-02 3.039e-03 / - CHEB/ -1.580e-01 -7.554e-02 6.461e-04 -1.212e-03 / - CHEB/ -4.057e-02 7.075e-03 1.353e-03 -1.694e-04 / - -! Reaction index: Chemkin #128; RMG #9604 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C2H5(127); C8H12O(1300), C6H7O(1325); -C8H12O(1300)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.107e-01 1.050e+00 -9.828e-02 1.090e-02 / - CHEB/ 3.779e+00 1.097e+00 4.717e-02 -2.309e-02 / - CHEB/ -4.781e-01 3.796e-02 9.394e-02 5.601e-03 / - CHEB/ -2.929e-01 -1.790e-01 -1.235e-02 1.496e-02 / - CHEB/ -6.811e-02 -5.003e-02 -3.683e-02 -3.208e-03 / - CHEB/ 4.067e-04 2.529e-02 -6.290e-03 -7.028e-03 / - -! Reaction index: Chemkin #129; RMG #10046 -! PDep reaction: PDepNetwork #92 -! Flux pairs: C6H7O(1785), C6H7O(1325); -C6H7O(1785)(+M)<=>C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.439e+00 2.023e+00 -6.556e-02 -1.228e-02 / - CHEB/ 1.245e+00 2.823e-01 -3.384e-03 1.050e-02 / - CHEB/ -3.387e-01 1.713e-01 -3.649e-02 -2.417e-03 / - CHEB/ -1.708e-01 1.249e-01 -2.626e-02 -3.134e-03 / - CHEB/ -1.300e-01 8.437e-02 -1.344e-02 -3.259e-03 / - CHEB/ -7.937e-02 4.948e-02 -4.079e-03 -3.118e-03 / - -! Reaction index: Chemkin #130; RMG #700 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), C3H6OOH1-3(195); -NC3H7O2(178)<=>C3H6OOH1-3(195) 3.566000e+06 1.600 21.000 - -! Reaction index: Chemkin #131; RMG #10728 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), 2BF(1); -C8H12O(1732)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.003e+00 2.017e+00 -3.259e-01 2.332e-02 / - CHEB/ -1.877e+00 1.632e+00 8.664e-02 -6.567e-02 / - CHEB/ -1.266e+00 2.242e-01 1.141e-01 -8.113e-04 / - CHEB/ -5.283e-01 -9.856e-02 2.070e-02 7.449e-03 / - CHEB/ -8.025e-02 -2.804e-02 -7.327e-03 1.452e-03 / - CHEB/ 4.544e-02 3.430e-02 3.239e-04 -1.297e-04 / - -! Reaction index: Chemkin #132; RMG #10732 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1326); -C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.413e+00 3.382e-01 -2.976e-01 1.002e-02 / - CHEB/ 4.218e-01 1.701e+00 1.618e-01 -5.892e-02 / - CHEB/ -5.521e-01 6.562e-02 1.121e-01 1.253e-02 / - CHEB/ -3.560e-01 -1.645e-01 -6.778e-04 1.303e-02 / - CHEB/ -8.454e-02 -3.088e-02 -1.513e-02 5.032e-03 / - CHEB/ 3.746e-03 2.800e-02 -2.257e-03 1.779e-04 / - -! Reaction index: Chemkin #133; RMG #10570 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1334); -C8H12O(1732)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.828e+00 2.763e+00 -1.463e-01 1.318e-02 / - CHEB/ -1.439e+00 9.286e-01 -4.897e-02 -3.897e-02 / - CHEB/ -5.866e-01 2.638e-01 8.517e-02 -2.365e-02 / - CHEB/ -2.003e-01 -1.923e-02 5.940e-02 1.084e-02 / - CHEB/ -7.454e-02 -3.322e-02 6.128e-03 1.459e-02 / - CHEB/ -4.836e-02 5.843e-03 -8.785e-03 2.480e-03 / - -! Reaction index: Chemkin #134; RMG #10729 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1300); -C8H12O(1732)(+M)<=>C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.752e+00 2.883e+00 -1.434e-01 1.102e-02 / - CHEB/ 3.250e-01 1.004e+00 -9.430e-03 -4.401e-02 / - CHEB/ -2.032e-01 1.910e-01 1.054e-01 -1.246e-02 / - CHEB/ -2.148e-01 -9.117e-02 4.098e-02 2.183e-02 / - CHEB/ -6.208e-02 -5.524e-02 -1.627e-02 1.292e-02 / - CHEB/ 9.167e-03 7.977e-03 -1.498e-02 -3.552e-03 / - -! Reaction index: Chemkin #135; RMG #6218 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), C8H12O(1331); -2BF(1)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.785e+01 2.230e+00 -2.215e-01 -2.575e-02 / - CHEB/ 3.193e+01 1.104e+00 3.182e-02 2.724e-03 / - CHEB/ -7.408e-01 4.136e-01 1.337e-02 -4.810e-03 / - CHEB/ -3.047e-01 1.022e-01 3.813e-02 -1.159e-02 / - CHEB/ -5.042e-02 -3.478e-02 2.642e-02 -1.514e-03 / - CHEB/ 2.518e-02 -4.979e-02 8.343e-03 5.083e-03 / - -! Reaction index: Chemkin #136; RMG #9054 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), C8H12O(1331); C5H5O(1326), C8H12O(1331); -NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.100e+00 1.264e+00 -2.722e-01 -3.876e-02 / - CHEB/ 9.651e+00 8.853e-01 2.860e-01 1.368e-02 / - CHEB/ -4.587e-01 -7.655e-02 2.307e-02 3.172e-02 / - CHEB/ -1.666e-01 -8.974e-02 -3.672e-02 -2.285e-03 / - CHEB/ -1.689e-03 -1.124e-02 -1.460e-02 -8.497e-03 / - CHEB/ 2.403e-02 1.239e-02 2.593e-03 -2.065e-03 / - -! Reaction index: Chemkin #137; RMG #9352 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), C8H12O(1331); -C8H12O(1334)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.783e+01 2.027e+00 -4.090e-01 -2.306e-02 / - CHEB/ 1.846e+01 1.774e+00 2.291e-01 -2.301e-02 / - CHEB/ -7.724e-01 1.997e-01 8.785e-02 5.009e-03 / - CHEB/ -3.336e-01 -1.018e-01 2.444e-02 3.103e-03 / - CHEB/ -6.723e-02 -5.527e-02 -1.202e-03 6.806e-03 / - CHEB/ -1.531e-02 8.816e-03 -6.694e-03 3.234e-03 / - -! Reaction index: Chemkin #138; RMG #9610 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1331); -C8H12O(1300)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.096e+00 3.291e+00 -2.649e-01 -3.900e-02 / - CHEB/ 8.237e+00 8.666e-01 2.839e-01 1.575e-02 / - CHEB/ -3.652e-01 -9.191e-02 1.648e-02 3.081e-02 / - CHEB/ -1.484e-01 -8.668e-02 -3.762e-02 -3.633e-03 / - CHEB/ -2.383e-03 -5.439e-03 -1.239e-02 -8.469e-03 / - CHEB/ 2.141e-02 1.325e-02 3.740e-03 -1.478e-03 / - -! Reaction index: Chemkin #139; RMG #10430 -! PDep reaction: PDepNetwork #95 -! Flux pairs: C5H5O3(1620), O2(16); C5H5O3(1620), C5H5O(1326); -C5H5O3(1620)(+M)<=>O2(16)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.406e+00 1.947e+00 -3.114e-02 -1.248e-02 / - CHEB/ 4.672e-01 5.853e-02 3.346e-02 1.238e-02 / - CHEB/ -2.073e-01 -5.601e-03 -3.020e-03 -7.877e-04 / - CHEB/ -9.479e-02 -2.462e-03 -1.157e-03 -1.780e-04 / - CHEB/ -6.123e-03 -1.876e-03 -9.973e-04 -3.566e-04 / - CHEB/ 2.477e-02 -4.550e-04 -4.162e-04 -3.244e-04 / - -! Reaction index: Chemkin #140; RMG #10439 -! PDep reaction: PDepNetwork #95 -! Flux pairs: C5H5O3(1620), C5H5O3(1619); -C5H5O3(1620)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.858e+01 3.972e+00 -1.957e-02 -1.075e-02 / - CHEB/ 2.247e+01 -9.606e-03 -6.541e-03 -3.520e-03 / - CHEB/ -1.476e+00 1.483e-03 1.009e-03 5.420e-04 / - CHEB/ -5.346e-01 7.671e-03 5.188e-03 2.753e-03 / - CHEB/ -2.662e-01 7.079e-03 4.775e-03 2.520e-03 / - CHEB/ -5.787e-02 2.224e-03 1.487e-03 7.696e-04 / - -! Reaction index: Chemkin #141; RMG #10441 -! PDep reaction: PDepNetwork #95 -! Flux pairs: C5H5O3(1620), C5H5O3(1621); -C5H5O3(1620)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.105e+01 3.997e+00 -2.385e-03 -1.339e-03 / - CHEB/ 2.316e+01 -3.085e-03 -2.147e-03 -1.206e-03 / - CHEB/ -1.394e+00 -3.280e-04 -2.268e-04 -1.257e-04 / - CHEB/ -2.231e-01 5.381e-04 3.728e-04 2.076e-04 / - CHEB/ -2.166e-01 3.286e-04 2.279e-04 1.271e-04 / - CHEB/ -1.033e-01 -5.404e-05 -3.790e-05 -2.159e-05 / - -! Reaction index: Chemkin #142; RMG #10392 -! PDep reaction: PDepNetwork #89 -! Flux pairs: C5H5O3(1621), C5H5O3(1619); -C5H5O3(1621)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.651e+01 3.977e+00 -1.580e-02 -8.718e-03 / - CHEB/ 2.691e+01 -6.069e-03 -4.158e-03 -2.266e-03 / - CHEB/ -1.481e+00 6.300e-04 4.243e-04 2.231e-04 / - CHEB/ -4.589e-01 5.298e-03 3.599e-03 1.928e-03 / - CHEB/ -3.948e-01 5.256e-03 3.570e-03 1.910e-03 / - CHEB/ -2.374e-01 1.549e-03 1.047e-03 5.547e-04 / - -! Reaction index: Chemkin #143; RMG #7122 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+2BF_radical_2(6)<=>hydroperoxyl(17)+C8H10O(1422) 4.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #144; RMG #7129 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 1.173 - -! Reaction index: Chemkin #145; RMG #7185 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+2BF_radical_3(8)<=>hydroperoxyl(17)+C8H10O(1422) 4.000000e+10 -0.000 3.266 - -! Reaction index: Chemkin #146; RMG #7514 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1422); -2BF_radical_2(6)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.639e+00 4.148e-01 2.616e-01 -2.297e-02 / - CHEB/ 1.231e+01 4.847e-01 -3.388e-01 7.701e-02 / - CHEB/ -1.446e-01 2.781e-01 -1.266e-01 1.449e-03 / - CHEB/ -2.540e-01 2.535e-01 -4.421e-02 -3.171e-02 / - CHEB/ -1.127e-01 9.276e-02 2.036e-02 -2.961e-02 / - CHEB/ -2.567e-02 1.456e-02 2.998e-02 -1.489e-02 / - -! Reaction index: Chemkin #147; RMG #7547 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1422); -2BF_radical_3(8)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.120e+00 3.236e-01 -7.990e-02 2.098e-03 / - CHEB/ 1.429e+01 5.591e-01 -1.265e-01 -2.125e-03 / - CHEB/ -2.019e-01 3.564e-01 -5.509e-02 -1.284e-02 / - CHEB/ -1.470e-01 1.589e-01 2.900e-03 -1.567e-02 / - CHEB/ -6.502e-02 4.193e-02 2.279e-02 -9.250e-03 / - CHEB/ -2.477e-02 2.997e-03 1.601e-02 -1.297e-03 / - -! Reaction index: Chemkin #148; RMG #7971 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1422); -2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.124e+00 -6.279e-01 -1.797e-01 6.827e-03 / - CHEB/ 1.447e+01 1.088e+00 -2.226e-01 -6.663e-04 / - CHEB/ 2.055e-01 6.454e-01 -1.995e-03 -5.341e-02 / - CHEB/ -2.311e-01 2.982e-01 7.626e-02 -1.428e-02 / - CHEB/ -1.408e-01 4.460e-02 5.383e-02 2.840e-03 / - CHEB/ -4.467e-02 -2.541e-02 5.938e-03 2.961e-03 / - -! Reaction index: Chemkin #149; RMG #8112 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1422); -2BF_radical_1(4)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.136e+01 2.786e-02 -5.947e-02 -3.003e-02 / - CHEB/ 1.572e+01 9.081e-01 -1.456e-01 3.074e-02 / - CHEB/ 4.736e-01 3.928e-01 -8.785e-02 8.447e-04 / - CHEB/ -6.072e-02 2.109e-01 1.076e-02 -3.184e-02 / - CHEB/ -1.366e-01 8.628e-02 5.579e-02 -2.296e-02 / - CHEB/ -8.202e-02 4.899e-03 3.381e-02 -6.107e-04 / - -! Reaction index: Chemkin #150; RMG #8536 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1422); -C8H11O(10)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.429e+00 3.041e-01 4.455e-02 -5.012e-02 / - CHEB/ 8.075e+00 5.877e-01 -2.241e-01 9.284e-02 / - CHEB/ 2.045e-01 4.257e-01 -9.416e-02 -1.743e-02 / - CHEB/ -1.089e-01 2.052e-01 1.663e-03 -3.520e-02 / - CHEB/ -6.111e-02 4.417e-02 3.913e-02 -2.808e-02 / - CHEB/ -3.883e-02 1.280e-04 2.819e-02 -5.870e-03 / - -! Reaction index: Chemkin #151; RMG #8677 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1422); -C8H11O(12)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.045e+00 -2.279e-01 -1.868e-01 -5.804e-02 / - CHEB/ 8.489e+00 1.155e+00 -1.038e-01 3.283e-02 / - CHEB/ 4.771e-01 3.158e-01 -3.222e-02 7.724e-03 / - CHEB/ -9.114e-02 1.801e-01 2.012e-02 -1.575e-02 / - CHEB/ -1.666e-01 6.300e-02 4.414e-02 -1.598e-02 / - CHEB/ -9.026e-02 7.799e-03 1.704e-02 -4.057e-03 / - -! Reaction index: Chemkin #152; RMG #8815 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1422); -C8H11O(14)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.918e+00 -8.621e-01 -8.042e-02 1.195e-02 / - CHEB/ 8.219e+00 1.406e+00 -2.974e-01 -2.928e-02 / - CHEB/ -4.194e-02 7.320e-01 3.092e-02 -4.431e-02 / - CHEB/ -3.653e-01 2.127e-01 8.348e-02 -2.572e-03 / - CHEB/ -1.974e-01 7.122e-03 2.584e-02 1.131e-02 / - CHEB/ -4.498e-02 -1.599e-02 -5.079e-03 4.191e-03 / - -! Reaction index: Chemkin #153; RMG #8972 -! PDep reaction: PDepNetwork #43 -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); -O2(16)+2BF_radical_2(6)(+M)<=>hydroperoxyl(17)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.461e+00 -1.372e+00 -9.192e-02 -4.505e-03 / - CHEB/ 2.512e+00 9.512e-01 -9.516e-02 -1.967e-02 / - CHEB/ -1.934e-03 3.748e-01 3.849e-02 -2.158e-02 / - CHEB/ -1.910e-01 1.289e-02 7.034e-02 -1.885e-03 / - CHEB/ -1.351e-02 -5.386e-02 2.936e-02 1.195e-02 / - CHEB/ 4.317e-02 -9.781e-03 -1.919e-03 8.539e-03 / - -! Reaction index: Chemkin #154; RMG #8981 -! PDep reaction: PDepNetwork #44 -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); -O2(16)+2BF_radical_3(8)(+M)<=>hydroperoxyl(17)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.895e+00 -2.989e-01 -1.447e-01 -3.663e-02 / - CHEB/ 4.106e+00 3.536e-01 1.541e-01 2.430e-02 / - CHEB/ 1.261e-01 -6.212e-02 -1.128e-02 1.184e-02 / - CHEB/ 3.742e-02 -1.438e-02 -1.045e-02 -3.967e-03 / - CHEB/ 2.506e-02 1.691e-02 7.347e-03 8.324e-04 / - CHEB/ 6.604e-03 3.325e-03 3.101e-03 1.906e-03 / - -! Reaction index: Chemkin #155; RMG #27132 -! PDep reaction: PDepNetwork #288 -! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1422), 2BF_peroxyl_2(7); -hydroperoxyl(17)+C8H10O(1422)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.095e+00 4.290e-01 -6.592e-02 -4.434e-03 / - CHEB/ 4.591e+00 7.369e-01 -9.770e-02 -1.192e-02 / - CHEB/ -2.799e-01 4.587e-01 -2.644e-02 -1.533e-02 / - CHEB/ -2.076e-01 1.912e-01 2.579e-02 -1.157e-02 / - CHEB/ -9.434e-02 3.818e-02 3.592e-02 -2.803e-03 / - CHEB/ -3.702e-02 -8.982e-03 2.157e-02 3.327e-03 / - -! Reaction index: Chemkin #156; RMG #27142 -! PDep reaction: PDepNetwork #289 -! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(1422), 2BF_peroxyl_3(9); -hydroperoxyl(17)+C8H10O(1422)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.100e+00 1.627e+00 -1.712e-01 -3.672e-02 / - CHEB/ 3.896e+00 4.013e-01 1.617e-01 1.580e-02 / - CHEB/ -1.663e-02 -2.837e-02 8.863e-03 1.811e-02 / - CHEB/ -1.530e-02 -1.634e-02 -8.060e-03 -3.772e-04 / - CHEB/ -6.340e-02 1.332e-02 4.716e-03 -1.226e-04 / - CHEB/ -4.441e-02 2.487e-03 2.351e-03 1.335e-03 / - -! Reaction index: Chemkin #157; RMG #10576 -! PDep reaction: PDepNetwork #97 -! Flux pairs: C8H12O(1331), H_rad(19); C8H12O(1331), C8H11O(14); -C8H12O(1331)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.322e+00 2.246e-02 -1.125e-02 3.954e-03 / - CHEB/ 4.938e+00 4.244e-02 -2.093e-02 7.126e-03 / - CHEB/ -2.414e-02 3.640e-02 -1.719e-02 5.316e-03 / - CHEB/ -3.104e-02 2.942e-02 -1.304e-02 3.426e-03 / - CHEB/ -2.520e-02 2.302e-02 -9.489e-03 1.968e-03 / - CHEB/ -1.796e-02 1.747e-02 -6.648e-03 9.614e-04 / - -! Reaction index: Chemkin #158; RMG #10730 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1331); -C8H12O(1732)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.611e+00 2.677e+00 -3.479e-01 -3.143e-02 / - CHEB/ 4.236e+00 1.501e+00 2.864e-01 -1.845e-02 / - CHEB/ 4.809e-02 -1.081e-01 6.690e-02 2.373e-02 / - CHEB/ -1.802e-01 -1.366e-01 -2.470e-02 1.354e-02 / - CHEB/ -7.295e-03 -1.078e-02 -2.157e-02 -1.773e-03 / - CHEB/ 3.049e-02 2.060e-02 -1.587e-03 -6.173e-03 / - -! Reaction index: Chemkin #159; RMG #10731 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C2H5(127); C8H12O(1732), C6H7O(1325); -C8H12O(1732)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.273e+00 4.990e-01 -2.926e-01 3.149e-03 / - CHEB/ 1.361e+00 1.630e+00 1.898e-01 -5.177e-02 / - CHEB/ -3.123e-01 -2.616e-02 9.879e-02 1.748e-02 / - CHEB/ -2.861e-01 -1.654e-01 -1.402e-02 1.331e-02 / - CHEB/ -6.923e-02 -1.808e-02 -1.808e-02 3.718e-03 / - CHEB/ -3.491e-04 2.778e-02 -1.779e-03 -2.153e-03 / - -! Reaction index: Chemkin #160; RMG #10733 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_2(6); -C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.451e+00 7.095e-01 -2.859e-01 -4.095e-03 / - CHEB/ 3.412e+00 1.479e+00 2.208e-01 -4.141e-02 / - CHEB/ 1.118e-01 -1.021e-01 7.708e-02 2.139e-02 / - CHEB/ -1.382e-01 -1.513e-01 -2.846e-02 1.241e-02 / - CHEB/ -2.371e-02 -7.421e-03 -1.968e-02 -5.277e-05 / - CHEB/ 7.527e-03 2.546e-02 2.857e-04 -4.754e-03 / - -! Reaction index: Chemkin #161; RMG #10734 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_1(4); -C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.446e+00 6.800e-01 -2.863e-01 -3.074e-03 / - CHEB/ 3.110e+00 1.506e+00 2.172e-01 -4.276e-02 / - CHEB/ 5.043e-02 -9.623e-02 8.019e-02 2.104e-02 / - CHEB/ -1.580e-01 -1.545e-01 -2.705e-02 1.257e-02 / - CHEB/ -2.834e-02 -8.665e-03 -1.984e-02 4.964e-04 / - CHEB/ 6.920e-03 2.576e-02 -1.483e-04 -4.553e-03 / - -! Reaction index: Chemkin #162; RMG #10735 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_3(8); -C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.580e-01 4.553e-01 -2.906e-01 5.584e-03 / - CHEB/ 1.471e+00 1.667e+00 1.841e-01 -5.351e-02 / - CHEB/ -2.095e-01 -5.302e-03 1.030e-01 1.668e-02 / - CHEB/ -2.346e-01 -1.726e-01 -1.171e-02 1.341e-02 / - CHEB/ -4.531e-02 -2.360e-02 -1.870e-02 4.041e-03 / - CHEB/ 1.098e-02 2.754e-02 -2.791e-03 -1.743e-03 / - -! Reaction index: Chemkin #163; RMG #10736 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_0(2); -C8H12O(1732)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.830e+00 7.516e-01 -2.846e-01 -5.463e-03 / - CHEB/ 3.629e+00 1.440e+00 2.253e-01 -3.950e-02 / - CHEB/ 1.343e-01 -1.103e-01 7.260e-02 2.190e-02 / - CHEB/ -1.282e-01 -1.474e-01 -3.053e-02 1.212e-02 / - CHEB/ -2.252e-02 -5.610e-03 -1.947e-02 -9.201e-04 / - CHEB/ 6.526e-03 2.511e-02 9.438e-04 -5.004e-03 / - -! Reaction index: Chemkin #164; RMG #10737 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(10); -C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.220e+01 1.315e+00 -2.276e-01 -1.682e-02 / - CHEB/ 7.701e+00 7.770e-01 1.982e-01 -2.499e-02 / - CHEB/ -3.283e-02 -4.235e-02 4.738e-02 3.234e-02 / - CHEB/ 2.072e-02 -1.249e-01 -4.904e-02 9.938e-04 / - CHEB/ -1.698e-02 9.991e-03 -1.121e-02 -9.378e-03 / - CHEB/ -1.308e-02 2.444e-02 1.009e-02 -1.449e-03 / - -! Reaction index: Chemkin #165; RMG #10738 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(12); -C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.595e+00 1.704e+00 -1.457e-01 -4.519e-02 / - CHEB/ 7.089e+00 2.780e-01 1.200e-01 2.449e-02 / - CHEB/ 2.638e-01 -6.579e-03 4.527e-04 3.181e-03 / - CHEB/ -4.366e-03 -2.435e-02 -5.200e-03 8.909e-04 / - CHEB/ -2.440e-02 -9.475e-04 -4.525e-04 1.558e-03 / - CHEB/ -1.646e-02 5.685e-03 -1.179e-04 -1.282e-03 / - -! Reaction index: Chemkin #166; RMG #10739 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(14); -C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.051e+01 1.259e+00 -2.619e-01 -3.379e-02 / - CHEB/ 7.838e+00 8.202e-01 2.225e-01 -1.346e-02 / - CHEB/ 1.680e-02 -3.523e-02 5.289e-02 3.486e-02 / - CHEB/ 3.153e-02 -1.224e-01 -4.698e-02 2.346e-03 / - CHEB/ -1.556e-02 7.856e-03 -1.266e-02 -9.995e-03 / - CHEB/ -1.300e-02 2.149e-02 8.169e-03 -2.390e-03 / - -! Reaction index: Chemkin #167; RMG #9911 -! PDep reaction: PDepNetwork #90 -! Flux pairs: C6H7O(1325), C6H7O(1786); -C6H7O(1325)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.604e+00 3.784e-01 -8.793e-02 3.053e-03 / - CHEB/ 6.966e+00 6.574e-01 -1.369e-01 -2.871e-03 / - CHEB/ -2.476e-01 4.437e-01 -6.359e-02 -1.417e-02 / - CHEB/ -2.003e-01 2.412e-01 -1.039e-02 -1.435e-02 / - CHEB/ -1.143e-01 1.055e-01 1.078e-02 -7.459e-03 / - CHEB/ -5.320e-02 3.355e-02 1.271e-02 -1.303e-03 / - -! Reaction index: Chemkin #168; RMG #10070 -! PDep reaction: PDepNetwork #92 -! Flux pairs: C6H7O(1785), C6H7O(1786); -C6H7O(1785)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.541e+00 3.628e-01 -8.652e-02 3.691e-03 / - CHEB/ 7.967e+00 6.341e-01 -1.366e-01 -9.944e-04 / - CHEB/ -1.366e-01 4.348e-01 -6.699e-02 -1.219e-02 / - CHEB/ -1.484e-01 2.418e-01 -1.424e-02 -1.342e-02 / - CHEB/ -1.446e-01 1.091e-01 8.680e-03 -7.612e-03 / - CHEB/ -9.859e-02 3.665e-02 1.222e-02 -1.823e-03 / - -! Reaction index: Chemkin #169; RMG #11382 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), 2BF(1); -C8H12O(1825)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.407e+00 9.531e-01 -4.074e-01 -1.292e-02 / - CHEB/ 1.269e+01 2.196e+00 -1.501e-01 -3.609e-02 / - CHEB/ -1.253e+00 1.511e-01 2.926e-01 -2.864e-02 / - CHEB/ -6.929e-01 7.257e-03 -1.056e-02 1.585e-02 / - CHEB/ -1.638e-01 -9.137e-05 -7.156e-03 4.956e-03 / - CHEB/ -2.517e-02 6.440e-02 2.300e-02 -1.049e-02 / - -! Reaction index: Chemkin #170; RMG #10128 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), C8H12O(1825); C5H5O(1326), C8H12O(1825); -NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.815e+00 -3.295e-01 -4.904e-01 -2.769e-02 / - CHEB/ 8.482e+00 2.093e+00 2.449e-01 -5.264e-02 / - CHEB/ -6.387e-01 1.497e-01 1.002e-01 1.987e-02 / - CHEB/ -4.791e-01 -1.315e-01 1.713e-02 2.900e-03 / - CHEB/ -2.324e-01 -1.698e-02 1.400e-02 7.221e-03 / - CHEB/ -9.139e-02 3.182e-02 6.008e-03 8.357e-03 / - -! Reaction index: Chemkin #171; RMG #11381 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), C8H12O(1334); -C8H12O(1825)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.884e+00 1.837e+00 -4.006e-01 1.554e-02 / - CHEB/ 1.329e+01 1.425e+00 2.218e-02 -8.449e-02 / - CHEB/ -8.724e-01 3.314e-01 1.249e-01 -1.068e-02 / - CHEB/ -3.386e-01 2.059e-02 6.768e-02 1.306e-02 / - CHEB/ -1.986e-01 2.099e-02 1.813e-02 8.589e-03 / - CHEB/ -1.349e-01 3.545e-02 3.369e-03 2.134e-03 / - -! Reaction index: Chemkin #172; RMG #10158 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1825); -C8H12O(1300)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.829e+00 2.233e+00 -3.412e-01 -2.914e-02 / - CHEB/ 6.057e+00 1.412e+00 9.077e-02 -3.625e-02 / - CHEB/ -5.701e-01 2.731e-01 9.679e-02 1.587e-04 / - CHEB/ -4.071e-01 -5.613e-02 5.639e-02 9.519e-03 / - CHEB/ -2.262e-01 -3.801e-02 1.487e-02 1.412e-02 / - CHEB/ -9.248e-02 1.100e-02 -5.198e-03 6.566e-03 / - -! Reaction index: Chemkin #173; RMG #10571 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1825); -C8H12O(1732)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.280e+00 3.450e+00 -2.363e-01 -3.981e-02 / - CHEB/ -1.090e+00 4.504e-01 1.428e-01 -1.644e-02 / - CHEB/ -2.606e-01 1.103e-02 3.534e-02 2.456e-02 / - CHEB/ -1.170e-01 -4.198e-03 3.040e-03 7.184e-03 / - CHEB/ -1.136e-01 2.772e-02 9.652e-03 1.605e-04 / - CHEB/ -8.195e-02 1.522e-02 8.399e-03 2.211e-03 / - -! Reaction index: Chemkin #174; RMG #11099 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 4.0 -2BF_radical_2(6)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 4.210600e+14 -0.550 0.000 - -! Reaction index: Chemkin #175; RMG #11100 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+2BF_radical_2(6)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #176; RMG #11105 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #177; RMG #11106 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #178; RMG #11115 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_3(8)<=>C8H10O(1422)+2BF(1) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #179; RMG #11116 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(1422)+2BF(1) 3.941700e+12 -0.039 0.000 - -! Reaction index: Chemkin #180; RMG #11121 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+C8H11O(10)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #181; RMG #11122 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O(10)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #182; RMG #11127 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+C8H11O(12)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #183; RMG #11128 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O(12)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #184; RMG #11133 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+C8H11O(14)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #185; RMG #11134 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O(14)<=>C8H10O(1422)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #186; RMG #661 -! Library reaction: CurranPentane -! Flux pairs: NC3H7(175), C3H6(177); O2(16), hydroperoxyl(17); -O2(16)+NC3H7(175)<=>hydroperoxyl(17)+C3H6(177) 3.000000e-19 0.000 3.000 - -! Reaction index: Chemkin #187; RMG #742 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), hydroperoxyl(17); NC3H7O2(178), C3H6(177); -NC3H7O2(178)<=>hydroperoxyl(17)+C3H6(177) 6.240000e+08 1.250 29.600 - -! Reaction index: Chemkin #188; RMG #758 -! Library reaction: CurranPentane -! Flux pairs: C3H6(177), IC3H7(176); hydroperoxyl(17), O2(16); -hydroperoxyl(17)+C3H6(177)<=>O2(16)+IC3H7(176) 1.000e+00 0.000 0.000 - PLOG/ 0.013000 1.020e+07 1.160 10.273 / - PLOG/ 0.986900 1.310e+20 -2.580 19.078 / - PLOG/ 9.870000 4.140e+28 -4.920 26.212 / - PLOG/ 98.690000 8.870e+22 -3.090 26.586 / - -! Reaction index: Chemkin #189; RMG #761 -! Library reaction: CurranPentane -H_rad(19)+C3H6(177)<=>NC3H7(175) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 7.990e+81 -23.161 22.239 / - PLOG/ 0.040000 4.240e+68 -18.427 19.665 / - PLOG/ 1.000000 1.040e+49 -11.500 15.359 / - PLOG/ 10.000000 6.200e+41 -8.892 14.637 / -DUPLICATE -! Reaction index: Chemkin #190; RMG #761 -! Library reaction: CurranPentane -H_rad(19)+C3H6(177)<=>NC3H7(175) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 1.850e+26 -5.830 3.866 / - PLOG/ 0.040000 2.820e+30 -6.490 5.471 / - PLOG/ 1.000000 3.780e+28 -5.570 5.625 / - PLOG/ 10.000000 1.460e+25 -4.280 5.248 / - PLOG/ 100.000000 7.240e+26 -4.210 6.825 / - PLOG/ 100.000000 4.220e+27 -4.390 9.346 / -DUPLICATE - - -! Reaction index: Chemkin #191; RMG #763 -! Library reaction: CurranPentane -H_rad(19)+C3H6(177)<=>IC3H7(176) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 1.350e+44 -10.680 8.196 / - PLOG/ 0.040000 2.110e+57 -14.230 15.147 / - PLOG/ 1.000000 3.260e+61 -14.940 20.161 / - PLOG/ 10.000000 5.300e+56 -13.120 20.667 / - PLOG/ 100.000000 1.110e+50 -10.800 20.202 / -DUPLICATE -! Reaction index: Chemkin #192; RMG #763 -! Library reaction: CurranPentane -H_rad(19)+C3H6(177)<=>IC3H7(176) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 2.170e+130 -32.580 136.140 / - PLOG/ 0.040000 2.250e+29 -5.840 4.242 / - PLOG/ 1.000000 1.060e+30 -5.630 5.613 / - PLOG/ 10.000000 6.110e+26 -4.440 5.182 / - PLOG/ 100.000000 2.730e+23 -3.260 4.597 / -DUPLICATE - - -! Reaction index: Chemkin #193; RMG #7207 -! Template reaction: Disproportionation -! Flux pairs: NC3H7(175), C3H6(177); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+2BF_radical_3(8)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.100 - -! Reaction index: Chemkin #194; RMG #7483 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), C3H6(177); 2BF_radical_1(4), C5H5O(1326); -2BF_radical_1(4)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.128e+00 6.409e-01 -1.495e-01 1.315e-02 / - CHEB/ 5.794e+00 8.100e-01 -8.946e-02 -3.303e-02 / - CHEB/ -3.024e-01 2.898e-01 5.877e-02 -3.417e-02 / - CHEB/ -1.801e-01 8.942e-02 5.230e-02 -3.863e-03 / - CHEB/ -1.030e-01 3.778e-02 2.128e-02 6.488e-03 / - CHEB/ -4.543e-02 5.358e-03 1.068e-02 4.794e-03 / - -! Reaction index: Chemkin #195; RMG #7619 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C3H6(177); C8H11O(10), C5H5O(1326); -C8H11O(10)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.952e-01 2.563e-01 -6.022e-01 -4.195e-02 / - CHEB/ 6.787e+00 1.212e+00 3.476e-01 -1.848e-02 / - CHEB/ 6.777e-02 2.507e-01 9.680e-02 6.614e-03 / - CHEB/ -9.173e-02 9.278e-02 1.246e-02 -1.410e-02 / - CHEB/ -5.177e-02 1.341e-02 1.474e-02 2.434e-03 / - CHEB/ -4.059e-02 -1.461e-02 1.437e-02 1.307e-02 / - -! Reaction index: Chemkin #196; RMG #7947 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C3H6(177); 2BF_radical_0(2), C5H5O(1326); -2BF_radical_0(2)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.287e+00 1.394e-01 -4.353e-01 1.071e-02 / - CHEB/ 1.137e+01 1.042e+00 1.406e-01 -6.339e-02 / - CHEB/ -2.440e-01 3.100e-01 5.243e-02 3.762e-04 / - CHEB/ -1.912e-01 1.695e-01 2.503e-02 -9.810e-03 / - CHEB/ -8.391e-02 6.571e-02 3.475e-02 -3.352e-03 / - CHEB/ -3.504e-02 -6.560e-03 2.160e-02 5.241e-03 / - -! Reaction index: Chemkin #197; RMG #8251 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), C3H6(177); 2BF_radical_2(6), C5H5O(1326); -2BF_radical_2(6)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.890e+00 2.263e-01 -1.076e-01 -1.991e-02 / - CHEB/ 1.218e+01 7.736e-01 -2.181e-02 1.645e-02 / - CHEB/ -2.028e-01 2.624e-01 -6.135e-02 2.555e-02 / - CHEB/ -1.989e-01 1.693e-01 -2.857e-02 -4.701e-03 / - CHEB/ -1.010e-01 1.133e-01 9.466e-03 -2.049e-02 / - CHEB/ -3.937e-02 3.430e-02 1.748e-02 -1.477e-02 / - -! Reaction index: Chemkin #198; RMG #15446 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C3H6(177), 2BF_radical_3(8); C5H5O(1326), 2BF_radical_3(8); -C3H6(177)+C5H5O(1326)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.848e+00 -1.246e+00 -1.867e-01 -1.467e-02 / - CHEB/ 1.172e+01 1.470e+00 -1.497e-01 8.274e-03 / - CHEB/ 2.431e-01 5.433e-01 -9.288e-02 -6.519e-03 / - CHEB/ 2.104e-02 2.095e-01 4.460e-03 -2.504e-02 / - CHEB/ -3.108e-02 8.550e-02 3.781e-02 -1.561e-02 / - CHEB/ -5.956e-02 3.008e-02 2.008e-02 -4.134e-03 / - -! Reaction index: Chemkin #199; RMG #8654 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C3H6(177); C8H11O(12), C5H5O(1326); -C8H11O(12)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.452e-01 -2.346e-01 -5.602e-01 -2.670e-02 / - CHEB/ 5.888e+00 1.926e+00 2.789e-01 -5.696e-02 / - CHEB/ 3.458e-01 9.594e-02 1.532e-01 4.361e-02 / - CHEB/ 1.863e-01 3.672e-02 3.111e-02 3.992e-03 / - CHEB/ -3.030e-02 6.599e-02 1.384e-02 -8.585e-03 / - CHEB/ -1.075e-01 1.126e-03 1.766e-03 -3.314e-04 / - -! Reaction index: Chemkin #200; RMG #8792 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), C5H5O(1326); -C8H11O(14)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.483e+00 -2.194e-01 -2.920e-01 -1.598e-02 / - CHEB/ 4.844e+00 1.218e+00 6.424e-02 -3.139e-02 / - CHEB/ -4.066e-01 4.175e-01 2.961e-02 1.323e-02 / - CHEB/ -2.870e-01 2.215e-01 1.586e-02 -6.878e-03 / - CHEB/ -1.525e-01 1.097e-01 2.376e-02 -4.878e-03 / - CHEB/ -7.276e-02 1.811e-02 1.664e-02 2.427e-03 / - -! Reaction index: Chemkin #201; RMG #11384 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), C8H12O(1331); -C8H12O(1825)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.880e+01 2.053e+00 -5.591e-01 -5.279e-02 / - CHEB/ 1.863e+01 2.019e+00 4.110e-01 -4.032e-02 / - CHEB/ -3.151e-01 -7.933e-02 1.014e-01 4.293e-02 / - CHEB/ -3.415e-01 -1.353e-01 -1.297e-02 1.863e-02 / - CHEB/ -1.510e-01 1.482e-02 -8.263e-03 2.210e-03 / - CHEB/ -6.420e-02 3.409e-02 4.282e-03 -2.207e-03 / - -! Reaction index: Chemkin #202; RMG #11385 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), C2H5(127); C8H12O(1825), C6H7O(1325); -C8H12O(1825)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.270e+01 -2.424e-01 -5.024e-01 -5.244e-03 / - CHEB/ 1.583e+01 2.169e+00 2.688e-01 -9.295e-02 / - CHEB/ -6.367e-01 4.065e-02 1.486e-01 3.654e-02 / - CHEB/ -4.392e-01 -1.625e-01 -2.816e-03 1.664e-02 / - CHEB/ -2.021e-01 1.307e-02 -1.315e-03 5.535e-03 / - CHEB/ -9.275e-02 4.587e-02 7.152e-03 2.158e-03 / - -! Reaction index: Chemkin #203; RMG #11387 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_2(6); -C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.760e+01 5.482e-02 -4.921e-01 -2.165e-02 / - CHEB/ 1.779e+01 2.027e+00 3.345e-01 -6.814e-02 / - CHEB/ -2.492e-01 -7.299e-02 1.178e-01 4.194e-02 / - CHEB/ -3.017e-01 -1.515e-01 -1.764e-02 1.711e-02 / - CHEB/ -1.659e-01 1.844e-02 -6.089e-03 3.713e-03 / - CHEB/ -8.684e-02 3.964e-02 6.519e-03 -5.898e-04 / - -! Reaction index: Chemkin #204; RMG #11388 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_1(4); -C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.757e+01 1.264e-02 -4.926e-01 -1.933e-02 / - CHEB/ 1.749e+01 2.059e+00 3.270e-01 -7.142e-02 / - CHEB/ -3.103e-01 -6.260e-02 1.225e-01 4.153e-02 / - CHEB/ -3.217e-01 -1.547e-01 -1.586e-02 1.725e-02 / - CHEB/ -1.703e-01 1.758e-02 -5.907e-03 4.135e-03 / - CHEB/ -8.768e-02 4.034e-02 6.320e-03 -2.953e-04 / - -! Reaction index: Chemkin #205; RMG #11389 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_3(8); -C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.451e+01 -2.985e-01 -4.965e-01 1.063e-04 / - CHEB/ 1.592e+01 2.205e+00 2.550e-01 -9.686e-02 / - CHEB/ -5.517e-01 7.853e-02 1.589e-01 3.556e-02 / - CHEB/ -4.029e-01 -1.679e-01 -1.296e-03 1.709e-02 / - CHEB/ -1.828e-01 7.634e-03 -7.999e-04 5.363e-03 / - CHEB/ -8.366e-02 4.516e-02 6.432e-03 2.846e-03 / - -! Reaction index: Chemkin #206; RMG #11390 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_0(2); -C8H12O(1825)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.800e+01 1.157e-01 -4.902e-01 -2.471e-02 / - CHEB/ 1.799e+01 1.981e+00 3.443e-01 -6.350e-02 / - CHEB/ -2.280e-01 -8.682e-02 1.112e-01 4.258e-02 / - CHEB/ -2.916e-01 -1.479e-01 -2.036e-02 1.682e-02 / - CHEB/ -1.650e-01 1.954e-02 -6.378e-03 3.020e-03 / - CHEB/ -8.737e-02 3.858e-02 6.782e-03 -9.913e-04 / - -! Reaction index: Chemkin #207; RMG #11391 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(10); -C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.675e+01 9.380e-01 -4.033e-01 -5.970e-02 / - CHEB/ 2.211e+01 1.111e+00 3.370e-01 -6.812e-03 / - CHEB/ -3.909e-01 -3.465e-02 6.108e-02 4.408e-02 / - CHEB/ -1.300e-01 -1.260e-01 -4.567e-02 4.642e-03 / - CHEB/ -1.587e-01 3.032e-02 -6.274e-04 -5.192e-03 / - CHEB/ -1.007e-01 3.049e-02 1.313e-02 4.996e-04 / - -! Reaction index: Chemkin #208; RMG #11392 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(12); -C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.817e+01 1.539e+00 -2.342e-01 -7.107e-02 / - CHEB/ 2.027e+01 3.523e-01 1.616e-01 2.448e-02 / - CHEB/ -4.697e-01 1.744e-02 2.765e-02 2.110e-02 / - CHEB/ -1.844e-01 -1.167e-03 9.876e-04 5.113e-03 / - CHEB/ -1.399e-01 2.149e-02 6.297e-03 9.519e-04 / - CHEB/ -8.947e-02 1.090e-02 4.174e-03 1.471e-03 / - -! Reaction index: Chemkin #209; RMG #11393 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(14); -C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.506e+01 8.772e-01 -4.392e-01 -7.674e-02 / - CHEB/ 2.225e+01 1.155e+00 3.609e-01 3.865e-03 / - CHEB/ -3.407e-01 -2.678e-02 6.709e-02 4.676e-02 / - CHEB/ -1.190e-01 -1.227e-01 -4.309e-02 6.164e-03 / - CHEB/ -1.574e-01 2.822e-02 -2.030e-03 -5.760e-03 / - CHEB/ -1.007e-01 2.733e-02 1.109e-02 -4.514e-04 / - -! Reaction index: Chemkin #210; RMG #11526 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C3H6(177); NC3H7(175), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+2BF_radical_2(6)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #211; RMG #11527 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+2BF_radical_2(6)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #212; RMG #11528 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+2BF_radical_1(4)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #213; RMG #11529 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+2BF_radical_1(4)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #214; RMG #11530 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+2BF_radical_3(8)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #215; RMG #11531 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+2BF_radical_0(2)<=>C3H6(177)+2BF(1) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #216; RMG #11532 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+2BF_radical_0(2)<=>C3H6(177)+2BF(1) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #217; RMG #11533 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C8H11O(10)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #218; RMG #11534 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C8H11O(10)<=>C3H6(177)+2BF(1) 2.451708e+27 -4.376 1.453 - -! Reaction index: Chemkin #219; RMG #11535 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C8H11O(12)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #220; RMG #11536 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C8H11O(12)<=>C3H6(177)+2BF(1) 2.451708e+27 -4.376 1.441 - -! Reaction index: Chemkin #221; RMG #11537 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C8H11O(14)<=>C3H6(177)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #222; RMG #11538 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C8H11O(14)<=>C3H6(177)+2BF(1) 2.451708e+27 -4.376 1.483 - -! Reaction index: Chemkin #223; RMG #315 -! Library reaction: CurranPentane -! Flux pairs: H_rad(19), C2H5(127); C2H4(103), C2H5(127); -H_rad(19)+C2H4(103)(+M)<=>C2H5(127)(+M) 9.569e+08 1.463 1.355 -H2O(27)/6.00/ H2(23)/2.00/ CO(108)/1.50/ P1_44(41)/2.00/ - LOW/ 1.419e+39 -6.642 5.769 / - TROE/ -5.690e-01 299 -9.15e+03 152 / - -! Reaction index: Chemkin #224; RMG #336 -! Library reaction: CurranPentane -! Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); -O2(16)+C2H5(127)<=>hydroperoxyl(17)+C2H4(103) 1.000e+00 0.000 0.000 - PLOG/ 0.040000 2.094e+09 0.490 -0.391 / - PLOG/ 1.000000 1.843e+07 1.130 -0.721 / - PLOG/ 10.000000 7.561e+14 -1.010 4.749 / - -! Reaction index: Chemkin #225; RMG #337 -! Library reaction: CurranPentane -! Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); -O2(16)+C2H5(127)<=>hydroperoxyl(17)+C2H4(103) 6.609000e+00 3.510 14.160 - -! Reaction index: Chemkin #226; RMG #762 -! Library reaction: CurranPentane -H_rad(19)+C3H6(177)<=>R1_44(40)+C2H4(103) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 1.540e+09 1.350 2.542 / - PLOG/ 0.040000 7.880e+10 0.870 3.600 / - PLOG/ 1.000000 2.670e+12 0.470 5.431 / - PLOG/ 10.000000 9.250e+22 -2.600 12.898 / - PLOG/ 100.000000 1.320e+23 -2.420 16.500 / -DUPLICATE -! Reaction index: Chemkin #227; RMG #762 -! Library reaction: CurranPentane -H_rad(19)+C3H6(177)<=>R1_44(40)+C2H4(103) 1.000e+00 0.000 0.000 - PLOG/ 10.000000 1.240e+05 2.520 3.679 / - PLOG/ 100.000000 2.510e+03 2.910 3.981 / -DUPLICATE - - -! Reaction index: Chemkin #228; RMG #764 -! Library reaction: CurranPentane -R1_44(40)+C2H4(103)<=>NC3H7(175) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 8.670e+48 -12.540 18.206 / - PLOG/ 0.040000 1.060e+49 -12.040 20.001 / - PLOG/ 1.000000 7.670e+47 -11.170 22.366 / - PLOG/ 10.000000 1.810e+45 -10.030 23.769 / - PLOG/ 100.000000 2.040e+40 -8.250 24.214 / -DUPLICATE -! Reaction index: Chemkin #229; RMG #764 -! Library reaction: CurranPentane -R1_44(40)+C2H4(103)<=>NC3H7(175) 1.000e+00 0.000 0.000 - PLOG/ 0.001300 1.120e+43 -11.300 13.080 / - PLOG/ 0.040000 7.280e+39 -9.880 13.164 / - PLOG/ 1.000000 2.600e+33 -7.460 12.416 / - PLOG/ 10.000000 3.850e+27 -5.380 11.455 / - PLOG/ 100.000000 1.660e+21 -3.170 10.241 / -DUPLICATE - - -! Reaction index: Chemkin #230; RMG #7451 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1325); -2BF_radical_0(2)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.520e-01 5.701e-01 -1.801e-01 3.140e-02 / - CHEB/ 9.774e+00 5.545e-01 -6.581e-02 -3.454e-02 / - CHEB/ -2.540e-01 3.273e-01 1.839e-04 -3.141e-02 / - CHEB/ -2.032e-01 1.724e-01 2.143e-02 -1.764e-02 / - CHEB/ -9.979e-02 5.468e-02 2.900e-02 -5.720e-03 / - CHEB/ -3.733e-02 5.526e-04 2.168e-02 1.904e-03 / - -! Reaction index: Chemkin #231; RMG #8086 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), C2H4(103); 2BF_radical_1(4), C6H7O(1325); -2BF_radical_1(4)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.565e+00 3.550e-01 -5.309e-01 -1.150e-02 / - CHEB/ 1.437e+01 9.967e-01 1.861e-01 -8.829e-02 / - CHEB/ 4.622e-01 2.438e-01 1.098e-01 9.362e-03 / - CHEB/ -4.221e-02 1.448e-01 4.671e-02 3.789e-03 / - CHEB/ -1.400e-01 5.435e-02 3.363e-02 7.331e-03 / - CHEB/ -8.938e-02 -1.186e-02 1.464e-02 1.116e-02 / - -! Reaction index: Chemkin #232; RMG #8226 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), C2H4(103); 2BF_radical_2(6), C6H7O(1325); -2BF_radical_2(6)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.879e+00 -3.326e-01 -2.556e-01 1.317e-02 / - CHEB/ 1.367e+01 9.740e-01 -4.570e-02 -9.020e-03 / - CHEB/ 3.658e-01 4.793e-01 -4.578e-02 -3.292e-02 / - CHEB/ -1.540e-01 2.572e-01 1.744e-02 -1.749e-02 / - CHEB/ -1.505e-01 8.557e-02 3.444e-02 -1.148e-02 / - CHEB/ -7.045e-02 9.230e-04 2.733e-02 -4.274e-03 / - -! Reaction index: Chemkin #233; RMG #8389 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), C2H4(103); 2BF_radical_3(8), C6H7O(1325); -2BF_radical_3(8)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.580e+01 -1.702e+00 -3.494e-01 1.250e-02 / - CHEB/ 1.980e+01 1.699e+00 -1.835e-01 -2.727e-02 / - CHEB/ 5.180e-01 7.521e-01 -2.850e-02 -5.483e-02 / - CHEB/ -2.575e-03 2.491e-01 6.647e-02 -2.304e-02 / - CHEB/ -8.434e-02 3.491e-02 4.831e-02 -1.747e-03 / - CHEB/ -9.328e-02 -2.506e-03 1.672e-02 2.848e-03 / - -! Reaction index: Chemkin #234; RMG #8487 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C2H4(103); C8H11O(10), C6H7O(1325); -C8H11O(10)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.262e+00 5.407e-01 -4.650e-01 -2.288e-02 / - CHEB/ 5.322e+00 7.342e-01 1.503e-01 -3.505e-02 / - CHEB/ 4.754e-02 3.014e-01 7.717e-02 -1.439e-02 / - CHEB/ -1.215e-01 1.305e-01 3.686e-02 -6.660e-03 / - CHEB/ -7.981e-02 1.341e-02 1.871e-02 3.295e-03 / - CHEB/ -5.300e-02 -1.301e-02 1.054e-02 6.522e-03 / - -! Reaction index: Chemkin #235; RMG #8627 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C2H4(103); C8H11O(12), C6H7O(1325); -C8H11O(12)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.242e+00 -9.602e-02 -6.248e-01 -4.202e-02 / - CHEB/ 6.100e+00 1.337e+00 2.084e-01 -6.189e-02 / - CHEB/ 2.607e-01 2.252e-01 1.174e-01 -3.823e-04 / - CHEB/ -7.339e-02 1.071e-01 3.111e-02 1.651e-05 / - CHEB/ -1.769e-01 4.730e-02 2.302e-02 2.400e-03 / - CHEB/ -1.190e-01 1.804e-04 1.833e-02 7.714e-03 / - -! Reaction index: Chemkin #236; RMG #8765 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C2H4(103); C8H11O(14), C6H7O(1325); -C8H11O(14)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.000e+00 -3.152e-01 -4.436e-01 -1.679e-02 / - CHEB/ 9.641e+00 1.274e+00 -3.018e-03 -4.176e-02 / - CHEB/ 5.394e-02 5.406e-01 1.472e-01 -4.078e-02 / - CHEB/ -2.066e-01 2.156e-01 7.031e-02 1.959e-03 / - CHEB/ -1.682e-01 1.527e-02 3.069e-02 1.130e-02 / - CHEB/ -8.915e-02 -3.515e-02 8.863e-03 9.001e-03 / - -! Reaction index: Chemkin #237; RMG #11666 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C2H4(103); C2H5(127), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+2BF_radical_2(6)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 - -! Reaction index: Chemkin #238; RMG #11667 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+2BF_radical_1(4)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 - -! Reaction index: Chemkin #239; RMG #11668 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+2BF_radical_3(8)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.216 - -! Reaction index: Chemkin #240; RMG #11669 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+2BF_radical_0(2)<=>C2H4(103)+2BF(1) 6.870000e+13 -0.350 0.000 - -! Reaction index: Chemkin #241; RMG #11670 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C8H11O(10)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 - -! Reaction index: Chemkin #242; RMG #11671 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C8H11O(12)<=>C2H4(103)+2BF(1) 2.330481e+15 -0.900 0.000 - -! Reaction index: Chemkin #243; RMG #11672 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C8H11O(14)<=>C2H4(103)+2BF(1) 1.003380e+09 1.277 0.000 - -! Reaction index: Chemkin #244; RMG #12139 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), 2BF(1); -C8H12O(1354)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.085e+00 1.947e+00 -2.229e-01 5.089e-02 / - CHEB/ 6.696e+00 1.384e+00 -2.464e-01 -1.315e-01 / - CHEB/ -1.282e+00 3.368e-01 2.571e-01 -2.474e-02 / - CHEB/ -6.207e-01 -8.754e-03 4.711e-02 6.300e-02 / - CHEB/ -7.796e-02 -6.639e-02 -1.804e-02 -8.432e-03 / - CHEB/ 3.360e-02 5.689e-02 6.265e-04 -1.327e-02 / - -! Reaction index: Chemkin #245; RMG #12144 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1326); -C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.877e+00 2.222e-01 -2.874e-01 5.439e-02 / - CHEB/ 9.148e+00 1.590e+00 -5.233e-03 -1.719e-01 / - CHEB/ -7.626e-01 2.463e-01 2.394e-01 5.816e-02 / - CHEB/ -4.889e-01 -1.882e-01 -2.095e-04 3.606e-02 / - CHEB/ -1.319e-01 -2.881e-02 -2.816e-02 -1.360e-02 / - CHEB/ -1.130e-02 5.578e-02 1.331e-02 4.077e-03 / - -! Reaction index: Chemkin #246; RMG #12140 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C8H12O(1334); -C8H12O(1354)(+M)<=>C8H12O(1334)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.679e+00 2.229e+00 -3.730e-01 -2.374e-02 / - CHEB/ 7.682e+00 1.362e+00 9.584e-02 -4.799e-02 / - CHEB/ -8.804e-01 2.491e-01 1.087e-01 1.383e-03 / - CHEB/ -2.984e-01 -3.384e-02 5.342e-02 1.403e-02 / - CHEB/ -9.808e-02 -4.308e-03 1.383e-02 1.197e-02 / - CHEB/ -6.381e-02 2.596e-02 9.572e-04 3.941e-03 / - -! Reaction index: Chemkin #247; RMG #9544 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1354); -C8H12O(1300)(+M)<=>C8H12O(1354)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.679e+00 2.834e+00 -4.601e-02 5.488e-02 / - CHEB/ 6.166e+00 6.981e-01 -2.826e-01 -1.302e-01 / - CHEB/ -3.504e-01 4.815e-01 1.969e-01 -1.746e-02 / - CHEB/ -3.793e-01 -4.218e-02 1.109e-01 6.530e-02 / - CHEB/ -1.349e-01 -1.102e-01 -3.346e-02 5.798e-03 / - CHEB/ -1.960e-02 8.561e-03 -2.212e-02 -1.247e-02 / - -! Reaction index: Chemkin #248; RMG #10830 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1354); -C8H12O(1732)(+M)<=>C8H12O(1354)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.067e+00 3.481e+00 -2.253e-01 -3.967e-02 / - CHEB/ -3.922e-01 4.593e-01 1.520e-01 -1.175e-02 / - CHEB/ -1.574e-01 -2.705e-03 3.032e-02 2.548e-02 / - CHEB/ -6.660e-02 -1.411e-02 -2.669e-03 5.539e-03 / - CHEB/ -1.812e-02 2.317e-02 7.387e-03 -6.455e-04 / - CHEB/ -1.369e-02 1.281e-02 7.435e-03 2.086e-03 / - -! Reaction index: Chemkin #249; RMG #12072 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C8H12O(1825); -C8H12O(1354)(+M)<=>C8H12O(1825)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.111e+00 2.540e+00 -1.127e-01 -1.828e-02 / - CHEB/ -2.084e+00 9.571e-01 -6.557e-02 5.961e-04 / - CHEB/ -3.068e-01 3.787e-01 9.370e-03 -2.566e-02 / - CHEB/ -2.286e-01 5.731e-02 6.344e-02 -7.295e-03 / - CHEB/ -1.485e-01 -1.330e-02 4.058e-02 9.651e-03 / - CHEB/ -4.298e-02 -5.180e-03 6.356e-03 8.371e-03 / - -! Reaction index: Chemkin #250; RMG #698 -! Library reaction: CurranPentane -! Flux pairs: O2(16), IC3H7O2(180); IC3H7(176), IC3H7O2(180); -O2(16)+IC3H7(176)<=>IC3H7O2(180) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 7.330e+05 1.330 -6.346 / - PLOG/ 0.100000 2.240e+11 -0.105 -3.698 / - PLOG/ 1.000000 1.540e+18 -2.020 -0.499 / - PLOG/ 10.000000 6.740e+27 -4.850 3.780 / - PLOG/ 100.000000 1.670e+29 -5.150 5.036 / - -! Reaction index: Chemkin #251; RMG #755 -! Library reaction: CurranPentane -! Flux pairs: IC3H7O2(180), hydroperoxyl(17); IC3H7O2(180), C3H6(177); -IC3H7O2(180)<=>hydroperoxyl(17)+C3H6(177) 1.224000e+09 1.280 30.000 - -! Reaction index: Chemkin #252; RMG #12142 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C8H12O(1331); -C8H12O(1354)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.706e+01 2.419e+00 -4.496e-01 -3.549e-02 / - CHEB/ 1.303e+01 1.715e+00 3.356e-01 -5.625e-02 / - CHEB/ -3.347e-01 -8.848e-02 1.100e-01 6.459e-02 / - CHEB/ -3.311e-01 -1.506e-01 -3.646e-02 7.569e-03 / - CHEB/ -5.324e-02 1.335e-02 -1.134e-02 -1.935e-03 / - CHEB/ 1.201e-02 3.370e-02 8.177e-03 -4.908e-04 / - -! Reaction index: Chemkin #253; RMG #12143 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C2H5(127); C8H12O(1354), C6H7O(1325); -C8H12O(1354)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.109e+01 3.203e-01 -3.243e-01 3.752e-02 / - CHEB/ 1.013e+01 1.656e+00 9.978e-02 -1.539e-01 / - CHEB/ -5.895e-01 1.018e-01 2.084e-01 7.730e-02 / - CHEB/ -4.334e-01 -2.004e-01 -2.999e-02 1.766e-02 / - CHEB/ -1.147e-01 -1.465e-03 -1.975e-02 -8.600e-03 / - CHEB/ -1.656e-02 5.192e-02 1.493e-02 5.924e-03 / - -! Reaction index: Chemkin #254; RMG #12145 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_2(6); -C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.588e+01 4.799e-01 -3.615e-01 8.617e-03 / - CHEB/ 1.218e+01 1.637e+00 2.224e-01 -1.076e-01 / - CHEB/ -2.476e-01 -4.320e-02 1.496e-01 7.687e-02 / - CHEB/ -2.968e-01 -1.789e-01 -4.827e-02 4.833e-03 / - CHEB/ -6.988e-02 1.659e-02 -1.119e-02 -3.146e-03 / - CHEB/ -1.021e-02 4.125e-02 1.236e-02 2.617e-03 / - -! Reaction index: Chemkin #255; RMG #12146 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_1(4); -C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.587e+01 4.562e-01 -3.561e-01 1.307e-02 / - CHEB/ 1.188e+01 1.650e+00 2.071e-01 -1.147e-01 / - CHEB/ -3.009e-01 -2.796e-02 1.587e-01 7.840e-02 / - CHEB/ -3.172e-01 -1.840e-01 -4.741e-02 5.769e-03 / - CHEB/ -7.499e-02 1.495e-02 -1.225e-02 -3.658e-03 / - CHEB/ -1.095e-02 4.259e-02 1.265e-02 3.155e-03 / - -! Reaction index: Chemkin #256; RMG #12147 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_3(8); -C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.291e+01 2.994e-01 -3.073e-01 4.448e-02 / - CHEB/ 1.021e+01 1.653e+00 7.070e-02 -1.605e-01 / - CHEB/ -4.796e-01 1.446e-01 2.218e-01 7.456e-02 / - CHEB/ -3.892e-01 -2.078e-01 -2.434e-02 2.295e-02 / - CHEB/ -9.664e-02 -1.102e-02 -2.423e-02 -1.091e-02 / - CHEB/ -6.670e-03 5.324e-02 1.453e-02 5.874e-03 / - -! Reaction index: Chemkin #257; RMG #12148 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_0(2); -C8H12O(1354)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.627e+01 5.157e-01 -3.674e-01 2.579e-03 / - CHEB/ 1.240e+01 1.617e+00 2.421e-01 -9.753e-02 / - CHEB/ -2.362e-01 -6.314e-02 1.373e-01 7.452e-02 / - CHEB/ -2.862e-01 -1.725e-01 -4.956e-02 3.744e-03 / - CHEB/ -6.798e-02 1.876e-02 -9.927e-03 -2.705e-03 / - CHEB/ -1.086e-02 3.945e-02 1.204e-02 1.899e-03 / - -! Reaction index: Chemkin #258; RMG #12149 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(10); -C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.471e+01 1.088e+00 -3.452e-01 -5.035e-02 / - CHEB/ 1.641e+01 1.015e+00 3.105e-01 -4.767e-03 / - CHEB/ -4.598e-01 -6.601e-02 4.750e-02 4.532e-02 / - CHEB/ -1.191e-01 -1.287e-01 -5.317e-02 -2.208e-03 / - CHEB/ -5.312e-02 2.975e-02 -3.488e-04 -6.056e-03 / - CHEB/ -2.429e-02 2.935e-02 1.427e-02 1.569e-03 / - -! Reaction index: Chemkin #259; RMG #12150 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(12); -C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.555e+01 2.000e+00 -1.372e-05 -4.711e-06 / - CHEB/ 1.462e+01 1.801e-05 8.644e-06 1.557e-06 / - CHEB/ -2.860e-01 5.340e-07 1.592e-06 1.401e-06 / - CHEB/ -6.727e-02 1.876e-07 -1.520e-07 3.588e-07 / - CHEB/ -1.563e-02 1.276e-06 -8.771e-08 -1.824e-07 / - CHEB/ -5.078e-03 9.336e-07 1.337e-07 -5.429e-08 / - -! Reaction index: Chemkin #260; RMG #12151 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(14); -C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.302e+01 1.032e+00 -3.795e-01 -6.703e-02 / - CHEB/ 1.655e+01 1.058e+00 3.340e-01 6.126e-03 / - CHEB/ -4.102e-01 -5.921e-02 5.288e-02 4.778e-02 / - CHEB/ -1.082e-01 -1.258e-01 -5.091e-02 -8.125e-04 / - CHEB/ -5.171e-02 2.794e-02 -1.584e-03 -6.555e-03 / - CHEB/ -2.433e-02 2.640e-02 1.236e-02 6.438e-04 / - -! Reaction index: Chemkin #261; RMG #6272 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(1347); -2BF(1)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.867e+01 7.057e-01 -1.301e-01 8.701e-03 / - CHEB/ 3.306e+01 8.077e-01 -3.970e-02 -2.512e-02 / - CHEB/ -4.176e-01 3.952e-01 3.013e-02 -2.022e-02 / - CHEB/ -2.121e-01 5.841e-02 5.443e-02 -4.731e-03 / - CHEB/ -3.993e-02 -5.578e-02 2.665e-02 7.841e-03 / - CHEB/ 2.072e-02 -5.255e-02 -8.908e-04 8.996e-03 / - -! Reaction index: Chemkin #262; RMG #12520 -! PDep reaction: PDepNetwork #119 -! Flux pairs: C5H5O(1347), C5H5O(1326); -C5H5O(1347)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.290e-01 6.413e-01 -1.107e-01 2.317e-02 / - CHEB/ 6.339e+00 5.586e-01 -2.008e-01 3.335e-02 / - CHEB/ -4.445e-01 3.341e-01 -5.365e-02 -1.811e-02 / - CHEB/ -2.528e-01 1.566e-01 5.717e-03 -1.076e-02 / - CHEB/ -1.095e-01 5.357e-02 6.364e-03 -5.450e-03 / - CHEB/ -2.722e-02 9.317e-03 4.226e-03 -4.332e-03 / - -! Reaction index: Chemkin #263; RMG #9066 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C5H5O(1347); NC3H7(175), NC3H7(175); -NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.739e+00 -3.732e-01 -1.474e-01 -1.860e-02 / - CHEB/ 1.083e+01 5.071e-01 1.848e-01 1.194e-02 / - CHEB/ -1.256e-01 -1.022e-01 -1.099e-02 1.883e-02 / - CHEB/ -7.048e-02 -5.511e-02 -3.485e-02 -1.107e-02 / - CHEB/ -1.024e-02 1.397e-02 1.006e-03 -4.937e-03 / - CHEB/ -9.630e-04 1.205e-02 7.852e-03 2.865e-03 / - -! Reaction index: Chemkin #264; RMG #9364 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(1347); -C8H12O(1334)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.569e+01 8.620e-01 -1.548e-01 1.626e-02 / - CHEB/ 1.872e+01 9.596e-01 -1.182e-02 -4.804e-02 / - CHEB/ -4.653e-01 2.179e-01 9.901e-02 -1.630e-02 / - CHEB/ -1.558e-01 -6.704e-02 4.608e-02 1.914e-02 / - CHEB/ -3.256e-02 -5.761e-02 -9.836e-03 1.442e-02 / - CHEB/ -2.020e-02 1.146e-03 -1.518e-02 -1.731e-03 / - -! Reaction index: Chemkin #265; RMG #9532 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1347); -C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.788e+00 2.000e+00 -3.998e-05 8.086e-06 / - CHEB/ 8.693e+00 1.700e-04 7.974e-06 -2.602e-05 / - CHEB/ -2.930e-02 6.339e-05 5.114e-05 1.687e-05 / - CHEB/ 4.756e-03 -3.616e-05 -4.871e-06 1.002e-05 / - CHEB/ 9.851e-03 -3.097e-05 -2.191e-05 -9.343e-06 / - CHEB/ 4.916e-03 2.459e-06 -3.393e-06 -5.576e-06 / - -! Reaction index: Chemkin #266; RMG #10823 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1347); -C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.002e+00 1.185e+00 -1.816e-01 8.230e-03 / - CHEB/ 4.592e+00 8.939e-01 1.089e-01 -5.414e-02 / - CHEB/ 2.962e-01 -8.651e-03 8.562e-02 2.250e-02 / - CHEB/ -4.068e-02 -1.228e-01 -2.460e-02 1.891e-02 / - CHEB/ 5.884e-03 -2.008e-02 -2.810e-02 -7.881e-03 / - CHEB/ 2.041e-02 2.423e-02 2.069e-03 -7.446e-03 / - -! Reaction index: Chemkin #267; RMG #11482 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(1347); -C8H12O(1825)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.635e+01 6.597e-01 -3.775e-01 -2.112e-02 / - CHEB/ 1.891e+01 1.368e+00 2.478e-01 -5.931e-02 / - CHEB/ -9.599e-02 1.510e-03 1.135e-01 4.143e-02 / - CHEB/ -2.121e-01 -1.240e-01 -1.753e-02 2.308e-02 / - CHEB/ -1.384e-01 1.298e-03 -1.718e-02 -3.305e-03 / - CHEB/ -7.133e-02 3.303e-02 5.866e-03 -4.454e-03 / - -! Reaction index: Chemkin #268; RMG #12162 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1347); -C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.449e+01 9.490e-01 -2.782e-01 4.140e-03 / - CHEB/ 1.332e+01 1.108e+00 1.668e-01 -8.782e-02 / - CHEB/ -1.190e-01 1.061e-02 1.287e-01 6.616e-02 / - CHEB/ -2.027e-01 -1.416e-01 -4.016e-02 1.033e-02 / - CHEB/ -3.886e-02 -6.990e-05 -1.965e-02 -8.699e-03 / - CHEB/ 7.902e-03 3.554e-02 1.131e-02 -1.204e-03 / - -! Reaction index: Chemkin #269; RMG #265 -! Library reaction: CurranPentane -! Flux pairs: O2(16), CH3O2(122); R1_44(40), CH3O2(122); -O2(16)+R1_44(40)(+M)<=>CH3O2(122)(+M) 7.812e+09 0.900 0.000 - - LOW/ 6.850e+24 -3.000 0.000 / - TROE/ 6.000e-01 1e+03 70 1.7e+03 / - -! Reaction index: Chemkin #270; RMG #7327 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), C8H12O(1531); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -! Ea raised from 278.9 to 281.5 kJ/mol to match endothermicity of reaction. -O2(16)+PB8(20)<=>hydroperoxyl(17)+C8H12O(1531) 1.204400e+12 0.000 67.283 - -! Reaction index: Chemkin #271; RMG #7686 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1531); -PB8(20)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.033e+01 1.996e+00 -2.718e-03 -1.499e-03 / - CHEB/ 3.841e+01 -4.817e-03 -3.308e-03 -1.811e-03 / - CHEB/ 2.305e-01 -1.110e-03 -7.529e-04 -4.021e-04 / - CHEB/ -1.088e-01 1.582e-03 1.092e-03 6.037e-04 / - CHEB/ -1.810e-01 2.654e-03 1.820e-03 9.926e-04 / - CHEB/ -1.093e-01 2.181e-03 1.488e-03 8.029e-04 / - -! Reaction index: Chemkin #272; RMG #8927 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1531); -PB9(21)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.991e+01 1.979e+00 -1.306e-02 -6.110e-03 / - CHEB/ 3.557e+01 1.201e-02 7.008e-03 2.649e-03 / - CHEB/ 5.410e-01 8.416e-04 4.942e-04 1.668e-04 / - CHEB/ -6.100e-02 1.441e-03 1.179e-03 8.308e-04 / - CHEB/ -1.698e-01 1.851e-03 1.347e-03 8.174e-04 / - CHEB/ -8.557e-02 1.587e-03 1.071e-03 5.698e-04 / - -! Reaction index: Chemkin #273; RMG #10947 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), C8H12O(1531); -2BF(1)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.259e+01 9.266e-01 -2.489e-01 6.621e-02 / - CHEB/ 3.182e+01 1.727e+00 -3.443e-01 -1.740e-01 / - CHEB/ -4.462e-01 8.187e-01 2.373e-01 -1.552e-03 / - CHEB/ -5.197e-01 -1.879e-02 1.048e-01 4.860e-02 / - CHEB/ -1.755e-01 -1.198e-01 -1.487e-02 -1.018e-02 / - CHEB/ 2.495e-03 -1.402e-02 -2.416e-03 -4.822e-03 / - -! Reaction index: Chemkin #274; RMG #10976 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), C8H12O(1531); C5H5O(1326), C8H12O(1531); -NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.394e+01 2.095e-01 -2.889e-01 4.167e-02 / - CHEB/ 9.781e+00 1.664e+00 3.376e-02 -1.521e-01 / - CHEB/ -2.612e-01 2.153e-01 2.084e-01 6.340e-02 / - CHEB/ -3.800e-01 -1.968e-01 -5.726e-03 1.628e-02 / - CHEB/ -1.102e-01 -3.680e-02 -1.700e-02 -5.572e-03 / - CHEB/ -6.561e-03 4.006e-02 7.164e-03 9.413e-03 / - -! Reaction index: Chemkin #275; RMG #11005 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), C8H12O(1531); -C8H12O(1334)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.847e+01 2.245e+00 -3.412e-01 -2.948e-02 / - CHEB/ 1.696e+01 1.413e+00 9.267e-02 -3.619e-02 / - CHEB/ -4.692e-01 2.647e-01 9.747e-02 2.664e-04 / - CHEB/ -2.257e-01 -5.972e-02 5.557e-02 1.006e-02 / - CHEB/ -7.254e-02 -3.740e-02 1.381e-02 1.435e-02 / - CHEB/ -4.414e-02 1.217e-02 -5.388e-03 6.299e-03 / - -! Reaction index: Chemkin #276; RMG #11034 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1531); -C8H12O(1300)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.288e+01 2.825e+00 -7.472e-02 5.925e-02 / - CHEB/ 7.356e+00 8.387e-01 -2.254e-01 -1.481e-01 / - CHEB/ -1.085e-01 4.285e-01 2.272e-01 1.483e-02 / - CHEB/ -3.105e-01 -1.195e-01 6.699e-02 5.730e-02 / - CHEB/ -1.202e-01 -9.716e-02 -4.407e-02 -4.532e-03 / - CHEB/ -1.946e-03 2.088e-02 -1.400e-02 -7.731e-03 / - -! Reaction index: Chemkin #277; RMG #11063 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1531); -C8H12O(1732)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.092e+00 3.514e+00 -2.143e-01 -4.017e-02 / - CHEB/ 7.802e-01 4.570e-01 1.580e-01 -6.381e-03 / - CHEB/ 1.968e-01 -1.996e-02 2.267e-02 2.539e-02 / - CHEB/ -8.824e-04 -2.000e-02 -7.555e-03 3.052e-03 / - CHEB/ -2.075e-02 2.149e-02 6.620e-03 -1.221e-03 / - CHEB/ -2.126e-02 1.087e-02 6.861e-03 2.238e-03 / - -! Reaction index: Chemkin #278; RMG #11334 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), C8H12O(1531); -C8H12O(1825)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.833e+00 2.535e+00 -2.160e-01 -3.018e-02 / - CHEB/ 9.222e+00 9.741e-01 -1.525e-02 -4.546e-03 / - CHEB/ -5.060e-01 3.105e-01 7.760e-02 -2.142e-02 / - CHEB/ -2.181e-01 4.428e-02 6.489e-02 2.391e-03 / - CHEB/ -1.248e-01 -2.892e-03 1.735e-02 9.238e-03 / - CHEB/ -7.410e-02 1.265e-03 2.641e-03 4.774e-03 / - -! Reaction index: Chemkin #279; RMG #12071 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C8H12O(1531); -C8H12O(1354)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.295e+00 4.000e+00 -6.358e-06 -3.668e-06 / - CHEB/ 3.702e+00 1.891e-05 -2.745e-06 3.512e-06 / - CHEB/ -1.248e-01 7.750e-06 2.083e-06 -3.294e-06 / - CHEB/ -2.126e-02 1.626e-06 3.468e-06 2.698e-07 / - CHEB/ -1.073e-02 -4.767e-08 6.862e-07 1.222e-06 / - CHEB/ -6.260e-03 2.209e-07 -2.836e-07 3.647e-07 / - -! Reaction index: Chemkin #280; RMG #12319 -! PDep reaction: PDepNetwork #114 -! Flux pairs: 2BF(1), C8H12O(1531); H_rad(19), H_rad(19); -H_rad(19)+2BF(1)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.717e+01 -2.676e-03 -1.842e-03 -1.014e-03 / - CHEB/ 2.897e+01 -2.835e-03 -1.946e-03 -1.064e-03 / - CHEB/ 3.066e-01 -4.153e-04 -2.736e-04 -1.377e-04 / - CHEB/ 3.363e-03 1.111e-03 7.753e-04 4.373e-04 / - CHEB/ -3.243e-02 1.603e-03 1.107e-03 6.134e-04 / - CHEB/ -1.268e-02 1.168e-03 8.027e-04 4.400e-04 / - -! Reaction index: Chemkin #281; RMG #13069 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), PB9(21); -C8H13O(1572)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.097e+00 1.746e+00 -2.526e-01 -3.307e-02 / - CHEB/ -9.454e-01 9.551e-01 8.865e-02 -3.734e-03 / - CHEB/ -7.481e-01 3.767e-01 7.995e-03 2.411e-02 / - CHEB/ -4.398e-01 2.233e-01 -1.165e-02 -1.340e-03 / - CHEB/ -2.570e-01 1.209e-01 4.771e-03 -7.815e-03 / - CHEB/ -1.406e-01 5.092e-02 1.272e-02 -3.945e-03 / - -! Reaction index: Chemkin #282; RMG #13117 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), PB8(20); -C8H13O(1572)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.713e+00 6.823e-01 -3.220e-01 -2.839e-02 / - CHEB/ 4.208e+00 1.569e+00 1.559e-02 1.348e-02 / - CHEB/ -6.922e-01 5.783e-01 7.743e-03 -1.089e-02 / - CHEB/ -3.883e-01 2.403e-01 2.305e-02 -9.950e-03 / - CHEB/ -2.161e-01 1.201e-01 2.619e-02 6.770e-05 / - CHEB/ -1.378e-01 4.339e-02 1.519e-02 2.343e-03 / - -! Reaction index: Chemkin #283; RMG #12356 -! PDep reaction: PDepNetwork #114 -! Flux pairs: H_rad(19), C8H13O(1572); 2BF(1), C8H13O(1572); -H_rad(19)+2BF(1)(+M)<=>C8H13O(1572)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.288e+00 1.599e-01 -2.190e-01 -4.103e-02 / - CHEB/ 1.997e+00 1.096e+00 7.413e-02 2.623e-02 / - CHEB/ -6.553e-01 4.594e-01 -7.211e-04 -4.399e-03 / - CHEB/ -3.773e-01 1.935e-01 2.452e-02 -1.599e-02 / - CHEB/ -1.526e-01 5.632e-02 3.953e-02 -1.944e-03 / - CHEB/ -6.749e-02 -1.699e-02 2.336e-02 6.711e-03 / - -! Reaction index: Chemkin #284; RMG #13119 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1531); -C8H13O(1572)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.518e+01 1.887e+00 -7.296e-02 -3.520e-02 / - CHEB/ 3.002e+01 9.362e-02 5.872e-02 2.657e-02 / - CHEB/ 5.152e-02 1.229e-02 8.648e-03 4.889e-03 / - CHEB/ -1.105e-01 -7.201e-04 2.554e-05 5.368e-04 / - CHEB/ -8.407e-02 -7.611e-04 -3.406e-04 5.460e-06 / - CHEB/ -3.773e-02 7.667e-04 4.883e-04 2.332e-04 / - -! Reaction index: Chemkin #285; RMG #13842 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), 2BF_radical_2(6); -C8H11O(1442)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.575e+00 2.165e+00 -5.593e-02 -3.524e-03 / - CHEB/ 4.523e-01 3.552e-01 3.070e-02 1.503e-02 / - CHEB/ -3.920e-01 1.074e-01 -2.094e-02 1.505e-02 / - CHEB/ -1.638e-01 7.122e-02 -4.152e-02 1.460e-02 / - CHEB/ -9.768e-02 7.216e-02 -4.297e-02 3.279e-03 / - CHEB/ -4.985e-02 6.615e-02 -2.682e-02 -6.930e-03 / - -! Reaction index: Chemkin #286; RMG #13913 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), 2BF_radical_0(2); -C8H11O(1442)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.317e+00 9.400e-01 -3.599e-01 4.117e-02 / - CHEB/ 1.090e+01 1.119e+00 3.450e-02 -2.627e-02 / - CHEB/ -1.308e-01 4.731e-01 -6.943e-02 -3.365e-02 / - CHEB/ -3.171e-01 2.549e-01 -2.644e-02 -1.229e-02 / - CHEB/ -2.212e-01 1.211e-01 1.694e-02 -5.154e-03 / - CHEB/ -9.448e-02 3.975e-02 2.031e-02 -5.926e-03 / - -! Reaction index: Chemkin #287; RMG #13914 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), 2BF_radical_1(4); -C8H11O(1442)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.794e+00 1.820e+00 -1.898e-01 1.754e-03 / - CHEB/ 1.179e+01 8.007e-01 4.693e-03 -1.638e-02 / - CHEB/ -3.104e-01 2.660e-01 -4.019e-02 2.766e-02 / - CHEB/ -3.371e-01 1.952e-01 -2.748e-02 3.900e-03 / - CHEB/ -2.629e-01 1.358e-01 6.000e-04 -1.113e-02 / - CHEB/ -1.239e-01 5.195e-02 6.996e-03 -1.046e-02 / - -! Reaction index: Chemkin #288; RMG #13915 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), 2BF_radical_3(8); -C8H11O(1442)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.729e-02 6.211e-01 1.365e-02 -1.450e-03 / - CHEB/ 7.988e+00 5.185e-01 -1.749e-01 2.279e-02 / - CHEB/ -1.627e-01 4.003e-01 -1.233e-01 -7.267e-04 / - CHEB/ -2.280e-01 2.727e-01 -5.051e-02 -1.042e-02 / - CHEB/ -1.762e-01 1.567e-01 -1.019e-02 -1.654e-02 / - CHEB/ -9.152e-02 7.188e-02 5.163e-03 -1.187e-02 / - -! Reaction index: Chemkin #289; RMG #8534 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(1442); -C8H11O(10)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.060e-01 1.927e+00 -1.735e-01 -1.829e-02 / - CHEB/ 4.053e+00 6.233e-01 -1.598e-03 2.351e-02 / - CHEB/ -1.390e-01 3.178e-01 -5.087e-02 1.676e-02 / - CHEB/ -2.356e-01 1.620e-01 -4.376e-02 1.172e-03 / - CHEB/ -1.510e-01 8.350e-02 -2.333e-02 -1.438e-02 / - CHEB/ -7.253e-02 4.867e-02 -7.976e-04 -1.683e-02 / - -! Reaction index: Chemkin #290; RMG #8675 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C8H11O(1442); -C8H11O(12)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.401e+00 8.654e-01 -2.344e-01 -3.715e-02 / - CHEB/ 5.176e+00 1.529e+00 -1.057e-01 8.044e-03 / - CHEB/ 5.225e-02 3.706e-01 7.236e-03 9.571e-03 / - CHEB/ -1.776e-01 1.107e-01 -1.170e-02 6.414e-03 / - CHEB/ -2.295e-01 1.016e-01 -1.168e-02 -1.119e-02 / - CHEB/ -1.365e-01 7.005e-02 4.562e-03 -1.205e-02 / - -! Reaction index: Chemkin #291; RMG #8813 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(1442); -C8H11O(14)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.495e-01 6.909e-01 2.369e-02 1.992e-02 / - CHEB/ 4.317e+00 6.824e-01 -1.719e-01 1.244e-02 / - CHEB/ -6.800e-02 4.959e-01 -9.727e-02 -7.267e-03 / - CHEB/ -3.074e-01 3.206e-01 -2.782e-02 -1.213e-02 / - CHEB/ -2.596e-01 1.835e-01 3.494e-03 -1.302e-02 / - CHEB/ -1.383e-01 8.013e-02 1.065e-02 -7.937e-03 / - -! Reaction index: Chemkin #292; RMG #13470 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1300); -PB10(22)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.211e+01 1.502e+00 -2.374e-01 -5.562e-02 / - CHEB/ 2.609e+01 3.926e-01 1.524e-01 6.029e-03 / - CHEB/ -1.578e+00 8.409e-02 6.162e-02 2.953e-02 / - CHEB/ -7.168e-01 1.620e-02 1.673e-02 1.309e-02 / - CHEB/ -2.500e-01 -7.614e-03 -2.618e-03 1.088e-03 / - CHEB/ -5.708e-02 -1.187e-02 -7.132e-03 -2.787e-03 / - -! Reaction index: Chemkin #293; RMG #7529 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), C8H11O(1433); -2BF_radical_2(6)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.328e+00 1.277e+00 -2.404e-01 -9.597e-03 / - CHEB/ 1.309e+00 9.203e-01 3.194e-03 -3.365e-02 / - CHEB/ -4.006e-01 2.820e-01 1.952e-02 1.385e-02 / - CHEB/ -2.241e-01 1.542e-01 -1.558e-02 1.218e-02 / - CHEB/ -1.149e-01 8.757e-02 -2.279e-02 3.728e-03 / - CHEB/ -4.628e-02 4.465e-02 -1.841e-02 -2.136e-03 / - -! Reaction index: Chemkin #294; RMG #13875 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), 2BF_radical_3(8); -C8H11O(1433)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.326e-01 1.323e-01 -2.370e-01 -5.211e-02 / - CHEB/ 7.069e+00 8.270e-01 -8.391e-02 2.674e-02 / - CHEB/ -2.153e-01 5.620e-01 -6.916e-02 5.712e-03 / - CHEB/ -1.732e-01 3.485e-01 -1.786e-02 -5.671e-03 / - CHEB/ -1.177e-01 1.528e-01 -7.503e-04 -1.025e-02 / - CHEB/ -7.204e-02 4.806e-02 3.268e-03 -7.937e-03 / - -! Reaction index: Chemkin #295; RMG #7959 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C8H11O(1433); -2BF_radical_0(2)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.343e+00 2.454e-01 -4.602e-01 -2.547e-02 / - CHEB/ 9.617e+00 1.358e+00 1.398e-02 9.193e-03 / - CHEB/ -3.154e-01 5.987e-01 -5.899e-02 -2.679e-02 / - CHEB/ -3.072e-01 3.283e-01 -1.280e-03 -1.184e-02 / - CHEB/ -1.866e-01 1.380e-01 2.261e-02 -7.875e-03 / - CHEB/ -8.861e-02 3.262e-02 1.798e-02 -7.500e-03 / - -! Reaction index: Chemkin #296; RMG #14108 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), 2BF_radical_1(4); -C8H11O(1433)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.800e+00 1.451e+00 -3.989e-01 -6.390e-02 / - CHEB/ 1.065e+01 9.443e-01 6.294e-02 -3.439e-03 / - CHEB/ -4.014e-01 3.662e-01 -8.744e-04 3.267e-02 / - CHEB/ -2.764e-01 2.537e-01 -2.191e-03 5.240e-03 / - CHEB/ -1.952e-01 1.333e-01 5.287e-03 -9.358e-03 / - CHEB/ -1.001e-01 3.247e-02 4.810e-03 -8.875e-03 / - -! Reaction index: Chemkin #297; RMG #8524 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(1433); -C8H11O(10)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.840e+00 1.507e+00 -3.996e-01 -8.120e-02 / - CHEB/ 2.920e+00 7.981e-01 6.368e-02 3.226e-02 / - CHEB/ -4.933e-01 4.263e-01 -1.050e-02 1.940e-02 / - CHEB/ -2.522e-01 2.262e-01 -1.647e-02 1.671e-03 / - CHEB/ -1.048e-01 8.427e-02 -1.528e-02 -1.150e-02 / - CHEB/ -5.609e-02 2.962e-02 -6.859e-04 -1.372e-02 / - -! Reaction index: Chemkin #298; RMG #8665 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C8H11O(1433); -C8H11O(12)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.614e+00 5.208e-01 -4.462e-01 -1.000e-01 / - CHEB/ 3.992e+00 1.677e+00 -4.019e-02 1.889e-02 / - CHEB/ -3.180e-01 4.452e-01 4.565e-02 1.429e-02 / - CHEB/ -1.963e-01 1.649e-01 1.201e-02 8.103e-03 / - CHEB/ -1.838e-01 1.040e-01 -6.949e-03 -8.844e-03 / - CHEB/ -1.202e-01 5.265e-02 2.880e-03 -1.007e-02 / - -! Reaction index: Chemkin #299; RMG #8803 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(1433); -C8H11O(14)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.792e+00 2.758e-01 -2.105e-01 -4.333e-02 / - CHEB/ 3.175e+00 8.957e-01 -1.062e-01 2.046e-02 / - CHEB/ -4.455e-01 6.279e-01 -5.115e-02 -2.941e-03 / - CHEB/ -3.412e-01 3.855e-01 1.663e-04 -9.074e-03 / - CHEB/ -2.206e-01 1.793e-01 7.941e-03 -8.824e-03 / - CHEB/ -1.218e-01 5.705e-02 5.834e-03 -5.221e-03 / - -! Reaction index: Chemkin #300; RMG #13843 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), C8H11O(1433); -C8H11O(1442)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.596e+00 1.977e+00 -2.174e-02 1.564e-03 / - CHEB/ 1.090e+00 2.598e-01 -1.102e-01 5.545e-03 / - CHEB/ -3.655e-01 2.155e-01 -5.506e-02 -1.101e-02 / - CHEB/ -2.160e-01 1.452e-01 -2.771e-02 -1.980e-03 / - CHEB/ -1.264e-01 9.908e-02 -1.859e-02 7.689e-04 / - CHEB/ -5.631e-02 6.347e-02 -1.002e-02 -7.100e-04 / - -! Reaction index: Chemkin #301; RMG #13919 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1422); -C8H11O(1442)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.496e+00 1.370e-01 1.899e-01 -4.006e-03 / - CHEB/ 1.302e+01 6.381e-01 -3.158e-01 4.812e-02 / - CHEB/ -1.845e-03 2.973e-01 -1.213e-01 -3.181e-03 / - CHEB/ -2.384e-01 2.731e-01 -4.493e-02 -3.557e-02 / - CHEB/ -1.540e-01 1.004e-01 2.365e-02 -2.650e-02 / - CHEB/ -5.946e-02 1.559e-02 3.319e-02 -1.174e-02 / - -! Reaction index: Chemkin #302; RMG #13920 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), C2H4(103); C8H11O(1442), C6H7O(1325); -C8H11O(1442)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.751e+00 -6.090e-01 -3.352e-01 3.071e-02 / - CHEB/ 1.437e+01 1.121e+00 -2.128e-02 -3.766e-02 / - CHEB/ 5.153e-01 5.068e-01 -3.728e-02 -3.620e-02 / - CHEB/ -1.334e-01 2.766e-01 1.837e-02 -2.066e-02 / - CHEB/ -1.915e-01 9.133e-02 3.866e-02 -8.736e-03 / - CHEB/ -1.052e-01 8.228e-04 3.016e-02 -1.181e-03 / - -! Reaction index: Chemkin #303; RMG #13921 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), C3H6(177); C8H11O(1442), C5H5O(1326); -C8H11O(1442)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.750e+00 -4.820e-02 -1.843e-01 6.806e-05 / - CHEB/ 1.290e+01 9.158e-01 1.967e-03 -1.264e-02 / - CHEB/ -6.298e-02 2.894e-01 -5.467e-02 2.012e-02 / - CHEB/ -1.822e-01 1.887e-01 -2.737e-02 -8.095e-03 / - CHEB/ -1.422e-01 1.193e-01 1.367e-02 -1.748e-02 / - CHEB/ -7.370e-02 3.490e-02 2.015e-02 -1.146e-02 / - -! Reaction index: Chemkin #304; RMG #14112 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1422); -C8H11O(1433)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.450e+00 -2.011e-01 -2.130e-02 -7.094e-02 / - CHEB/ 1.192e+01 7.613e-01 -2.526e-01 6.160e-02 / - CHEB/ -1.062e-01 4.065e-01 -7.399e-02 1.344e-03 / - CHEB/ -1.844e-01 3.268e-01 -1.214e-02 -3.039e-02 / - CHEB/ -8.870e-02 9.302e-02 3.192e-02 -2.281e-02 / - CHEB/ -3.599e-02 -5.175e-03 2.903e-02 -8.842e-03 / - -! Reaction index: Chemkin #305; RMG #14113 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), C2H4(103); C8H11O(1433), C6H7O(1325); -C8H11O(1433)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.665e+00 -9.272e-01 -5.239e-01 -3.397e-02 / - CHEB/ 1.328e+01 1.265e+00 4.196e-02 -2.586e-02 / - CHEB/ 3.783e-01 5.779e-01 3.238e-03 -2.611e-02 / - CHEB/ -9.868e-02 3.196e-01 4.538e-02 -1.498e-02 / - CHEB/ -1.290e-01 8.445e-02 4.149e-02 -5.875e-03 / - CHEB/ -7.991e-02 -1.777e-02 2.442e-02 -2.236e-04 / - -! Reaction index: Chemkin #306; RMG #14114 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), C3H6(177); C8H11O(1433), C5H5O(1326); -C8H11O(1433)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.704e+00 -3.947e-01 -3.827e-01 -6.491e-02 / - CHEB/ 1.179e+01 1.060e+00 6.477e-02 1.538e-03 / - CHEB/ -1.682e-01 3.746e-01 -1.659e-02 2.580e-02 / - CHEB/ -1.342e-01 2.382e-01 -1.677e-03 -5.771e-03 / - CHEB/ -7.826e-02 1.142e-01 1.878e-02 -1.494e-02 / - CHEB/ -4.965e-02 1.563e-02 1.722e-02 -9.549e-03 / - -! Reaction index: Chemkin #307; RMG #14819 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), 2BF(1); -C8H12O(1339)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.598e+01 6.156e-01 -5.538e-02 5.218e-03 / - CHEB/ 1.659e+01 9.896e-01 -6.248e-02 2.616e-03 / - CHEB/ -1.157e+00 4.904e-01 1.261e-02 -3.933e-03 / - CHEB/ -6.164e-01 9.926e-02 3.307e-02 1.040e-03 / - CHEB/ -2.181e-01 -4.895e-02 9.095e-03 6.063e-03 / - CHEB/ -3.344e-02 -4.332e-02 -1.143e-02 3.937e-03 / - -! Reaction index: Chemkin #308; RMG #9058 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), C8H12O(1339); C5H5O(1326), C8H12O(1339); -NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.562e-01 -9.981e-01 -1.020e-01 1.277e-02 / - CHEB/ 4.331e+00 1.394e+00 -8.107e-02 4.420e-03 / - CHEB/ -3.866e-01 4.041e-01 3.463e-02 -8.754e-04 / - CHEB/ -4.394e-01 -4.881e-02 6.435e-03 6.904e-03 / - CHEB/ -1.554e-01 -3.908e-02 -3.235e-02 -7.777e-04 / - CHEB/ -3.528e-02 4.382e-02 -1.911e-02 -8.436e-03 / - -! Reaction index: Chemkin #309; RMG #9356 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), C8H12O(1339); -C8H12O(1334)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.229e+00 6.157e-01 -1.373e-01 -1.218e-02 / - CHEB/ 1.195e+01 1.045e+00 -2.061e-01 -1.907e-02 / - CHEB/ 2.179e-01 6.159e-01 -6.132e-02 -4.763e-03 / - CHEB/ -3.360e-02 2.043e-01 4.733e-02 9.782e-03 / - CHEB/ -1.278e-01 -1.432e-02 6.573e-02 1.305e-02 / - CHEB/ -1.316e-01 -4.397e-02 2.624e-02 4.010e-03 / - -! Reaction index: Chemkin #310; RMG #9525 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1339); -C8H12O(1300)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.483e+00 2.156e+00 -4.561e-02 8.395e-03 / - CHEB/ 1.717e-01 2.840e-01 -7.778e-02 1.209e-02 / - CHEB/ -2.220e-01 2.174e-01 -4.741e-02 2.388e-03 / - CHEB/ -1.490e-01 1.437e-01 -1.799e-02 -5.051e-03 / - CHEB/ -1.005e-01 8.603e-02 -5.693e-04 -6.826e-03 / - CHEB/ -6.628e-02 4.934e-02 5.073e-03 -4.595e-03 / - -! Reaction index: Chemkin #311; RMG #10815 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1339); -C8H12O(1732)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.524e+00 1.777e+00 -3.014e-01 -2.509e-02 / - CHEB/ -3.518e-02 9.287e-01 4.206e-02 1.783e-03 / - CHEB/ -2.328e-01 2.786e-01 -7.356e-03 1.439e-02 / - CHEB/ -1.958e-01 1.254e-01 7.326e-03 -1.244e-02 / - CHEB/ -1.255e-01 9.127e-02 2.574e-02 -1.026e-02 / - CHEB/ -8.698e-02 5.300e-02 1.618e-02 1.071e-03 / - -! Reaction index: Chemkin #312; RMG #11475 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), C8H12O(1339); -C8H12O(1825)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.756e+00 3.736e-01 -2.192e-01 -4.351e-02 / - CHEB/ 7.059e+00 1.093e+00 -4.281e-02 2.622e-02 / - CHEB/ -5.399e-01 5.089e-01 -9.719e-03 -6.546e-03 / - CHEB/ -3.069e-01 1.830e-01 3.263e-02 -6.109e-03 / - CHEB/ -1.627e-01 4.397e-02 1.847e-02 2.473e-03 / - CHEB/ -8.834e-02 1.986e-02 4.063e-03 4.652e-03 / - -! Reaction index: Chemkin #313; RMG #12073 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C8H12O(1339); -C8H12O(1354)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.149e+00 2.130e+00 -3.867e-02 7.323e-03 / - CHEB/ 1.234e+00 2.408e-01 -6.796e-02 1.143e-02 / - CHEB/ -2.005e-01 1.913e-01 -4.557e-02 4.204e-03 / - CHEB/ -1.295e-01 1.330e-01 -2.180e-02 -2.241e-03 / - CHEB/ -8.916e-02 8.351e-02 -5.312e-03 -4.973e-03 / - CHEB/ -6.001e-02 4.925e-02 2.209e-03 -4.322e-03 / - -! Reaction index: Chemkin #314; RMG #1113 -! Library reaction: CurranPentane -! Flux pairs: PC4H9(264), C2H4(103); PC4H9(264), C2H5(127); -PC4H9(264)<=>C2H4(103)+C2H5(127) 1.000e+00 0.000 0.000 - PLOG/ 0.100000 3.540e+41 -9.460 34.528 / - PLOG/ 1.000000 1.340e+43 -9.520 37.667 / - PLOG/ 10.000000 5.120e+39 -8.150 38.474 / - PLOG/ 100.000000 2.320e+30 -5.120 35.920 / - -! Reaction index: Chemkin #315; RMG #4345 -! Library reaction: JetSurF2.0 -! Flux pairs: PC4H9(264), C2H5(127); H_rad(19), C2H5(127); -H_rad(19)+PC4H9(264)<=>C2H5(127)+C2H5(127) 3.700000e+24 -2.920 12.505 - -! Reaction index: Chemkin #316; RMG #14822 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), C8H12O(1331); -C8H12O(1339)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.168e+01 1.602e+00 -3.440e-01 -2.329e-02 / - CHEB/ 2.615e+01 1.334e+00 1.715e-01 2.726e-02 / - CHEB/ -3.947e-01 1.914e-01 -1.657e-02 1.739e-02 / - CHEB/ -2.716e-01 6.137e-02 -2.165e-02 -2.182e-02 / - CHEB/ -1.164e-01 7.113e-02 8.892e-03 -1.704e-02 / - CHEB/ -5.954e-02 5.807e-02 1.308e-02 -1.436e-03 / - -! Reaction index: Chemkin #317; RMG #14824 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), C8H12O(1531); -C8H12O(1339)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.428e+01 2.187e+00 -5.213e-02 9.460e-03 / - CHEB/ 1.958e+01 3.360e-01 -8.595e-02 1.251e-02 / - CHEB/ 8.044e-02 2.469e-01 -4.655e-02 1.336e-04 / - CHEB/ -9.470e-02 1.542e-01 -1.168e-02 -8.025e-03 / - CHEB/ -1.078e-01 8.740e-02 5.419e-03 -8.403e-03 / - CHEB/ -7.480e-02 4.889e-02 7.943e-03 -4.426e-03 / - -! Reaction index: Chemkin #318; RMG #14825 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(1347); -C8H12O(1339)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.944e+01 3.795e-01 -9.669e-02 1.648e-02 / - CHEB/ 2.647e+01 5.993e-01 -1.151e-01 4.692e-03 / - CHEB/ -1.532e-01 3.335e-01 -9.725e-03 -2.081e-02 / - CHEB/ -1.662e-01 1.445e-01 3.627e-02 -1.948e-02 / - CHEB/ -1.284e-01 6.461e-02 2.853e-02 -5.493e-03 / - CHEB/ -8.849e-02 3.874e-02 9.321e-03 2.943e-03 / - -! Reaction index: Chemkin #319; RMG #14826 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), C2H5(127); C8H12O(1339), C6H7O(1325); -C8H12O(1339)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.431e+01 -7.326e-01 -1.610e-01 2.279e-02 / - CHEB/ 2.195e+01 1.422e+00 -3.870e-02 -9.832e-03 / - CHEB/ -4.259e-01 2.463e-01 4.740e-02 5.992e-03 / - CHEB/ -3.655e-01 -4.148e-02 -2.534e-02 4.466e-03 / - CHEB/ -1.497e-01 3.451e-02 -2.950e-02 -1.331e-02 / - CHEB/ -6.141e-02 7.299e-02 2.511e-03 -1.052e-02 / - -! Reaction index: Chemkin #320; RMG #14828 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_2(6); -C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.012e+01 -3.495e-01 -2.323e-01 2.112e-02 / - CHEB/ 2.484e+01 1.282e+00 5.238e-02 -1.527e-02 / - CHEB/ -1.939e-01 1.902e-01 5.744e-03 1.712e-02 / - CHEB/ -2.409e-01 3.742e-02 -3.265e-02 -1.640e-02 / - CHEB/ -1.311e-01 7.875e-02 4.440e-03 -1.992e-02 / - CHEB/ -7.672e-02 6.830e-02 1.889e-02 -1.875e-03 / - -! Reaction index: Chemkin #321; RMG #14829 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_1(4); -C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.999e+01 -4.016e-01 -2.247e-01 2.328e-02 / - CHEB/ 2.442e+01 1.317e+00 4.110e-02 -1.777e-02 / - CHEB/ -2.336e-01 1.926e-01 1.349e-02 1.680e-02 / - CHEB/ -2.584e-01 2.807e-02 -3.449e-02 -1.314e-02 / - CHEB/ -1.336e-01 7.666e-02 7.519e-05 -2.026e-02 / - CHEB/ -7.550e-02 7.027e-02 1.837e-02 -3.254e-03 / - -! Reaction index: Chemkin #322; RMG #14830 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_3(8); -C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.577e+01 -8.191e-01 -1.344e-01 1.769e-02 / - CHEB/ 2.159e+01 1.474e+00 -6.647e-02 -2.649e-03 / - CHEB/ -2.585e-01 3.151e-01 4.646e-02 6.739e-04 / - CHEB/ -3.373e-01 -4.965e-02 -1.263e-02 5.269e-03 / - CHEB/ -1.290e-01 1.783e-02 -3.231e-02 -9.531e-03 / - CHEB/ -4.932e-02 7.387e-02 -2.700e-03 -1.110e-02 / - -! Reaction index: Chemkin #323; RMG #14831 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_0(2); -C8H12O(1339)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.066e+01 -2.812e-01 -2.394e-01 1.743e-02 / - CHEB/ 2.518e+01 1.243e+00 6.290e-02 -1.046e-02 / - CHEB/ -1.938e-01 1.893e-01 -3.611e-03 1.603e-02 / - CHEB/ -2.355e-01 4.911e-02 -2.875e-02 -2.054e-02 / - CHEB/ -1.334e-01 8.113e-02 1.029e-02 -1.897e-02 / - CHEB/ -8.040e-02 6.549e-02 1.938e-02 -4.793e-05 / - -! Reaction index: Chemkin #324; RMG #14832 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(10); -C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.041e+01 3.945e-01 -1.660e-01 3.514e-03 / - CHEB/ 3.029e+01 7.380e-01 -6.322e-02 1.656e-02 / - CHEB/ -5.079e-01 3.192e-01 2.324e-02 -2.604e-02 / - CHEB/ -1.394e-01 7.382e-02 2.746e-02 -2.541e-02 / - CHEB/ -1.614e-01 6.437e-02 3.220e-02 1.929e-03 / - CHEB/ -1.095e-01 4.273e-02 8.344e-03 6.096e-03 / - -! Reaction index: Chemkin #325; RMG #14833 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(12); -C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.417e+01 4.745e-01 -1.228e-01 2.215e-02 / - CHEB/ 2.963e+01 6.739e-01 -1.079e-01 -6.464e-03 / - CHEB/ -3.512e-01 3.220e-01 1.904e-02 -2.890e-02 / - CHEB/ -2.086e-01 1.168e-01 5.098e-02 -1.615e-02 / - CHEB/ -1.435e-01 5.118e-02 2.773e-02 4.708e-04 / - CHEB/ -9.516e-02 3.510e-02 5.529e-03 4.769e-03 / - -! Reaction index: Chemkin #326; RMG #14834 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(14); -C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.872e+01 3.300e-01 -2.062e-01 -1.688e-02 / - CHEB/ 3.042e+01 7.803e-01 -3.534e-02 3.009e-02 / - CHEB/ -4.539e-01 3.314e-01 3.073e-02 -2.162e-02 / - CHEB/ -1.281e-01 7.726e-02 2.937e-02 -2.408e-02 / - CHEB/ -1.608e-01 6.087e-02 2.972e-02 5.583e-04 / - CHEB/ -1.099e-01 3.894e-02 5.885e-03 4.829e-03 / - -! Reaction index: Chemkin #327; RMG #15166 -! PDep reaction: PDepNetwork #127 -! Flux pairs: C5H5O(2020), C5H5O(1326); -C5H5O(2020)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.493e+00 2.931e-01 -2.665e-01 -2.668e-02 / - CHEB/ 5.147e+00 1.061e+00 -8.330e-02 2.574e-02 / - CHEB/ -3.346e-01 4.330e-01 -7.137e-02 -1.438e-02 / - CHEB/ -1.010e-01 1.677e-01 -9.183e-04 -1.622e-02 / - CHEB/ -4.361e-02 4.599e-02 1.776e-02 -4.152e-03 / - CHEB/ -3.894e-02 4.848e-03 1.076e-02 1.499e-03 / - -! Reaction index: Chemkin #328; RMG #15151 -! PDep reaction: PDepNetwork #127 -! Flux pairs: C5H5O(2020), C5H5O(1347); -C5H5O(2020)(+M)<=>C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.325e+00 1.323e+00 -1.968e-01 -5.894e-03 / - CHEB/ 2.876e+00 8.817e-01 4.380e-02 -2.810e-02 / - CHEB/ -5.634e-01 2.535e-01 1.298e-02 4.923e-03 / - CHEB/ -2.257e-01 1.093e-01 -1.085e-02 1.735e-03 / - CHEB/ -1.142e-01 6.334e-02 -6.685e-03 -8.707e-04 / - CHEB/ -6.097e-02 3.284e-02 -8.746e-04 -1.098e-03 / - -! Reaction index: Chemkin #329; RMG #13565 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2020); -2BF(1)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.078e+01 -1.395e+00 -2.463e-01 2.017e-02 / - CHEB/ 3.541e+01 1.233e+00 -2.996e-01 -3.977e-02 / - CHEB/ -6.694e-02 7.737e-01 8.047e-02 -5.674e-02 / - CHEB/ -4.916e-01 9.349e-02 1.406e-01 3.554e-02 / - CHEB/ -1.800e-01 -1.176e-01 -6.197e-03 3.161e-02 / - CHEB/ 3.231e-02 -2.996e-02 -4.742e-02 -1.863e-02 / - -! Reaction index: Chemkin #330; RMG #14431 -! PDep reaction: PDepNetwork #103 -! Flux pairs: O2(16), C6H7O3(1959); C6H7O(1786), C6H7O3(1959); -O2(16)+C6H7O(1786)(+M)<=>C6H7O3(1959)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.198e+01 6.375e-01 -1.371e-01 2.470e-03 / - CHEB/ -8.337e-01 8.459e-01 -9.871e-02 -3.488e-02 / - CHEB/ -3.915e-01 3.150e-01 4.597e-02 -3.179e-02 / - CHEB/ -1.578e-01 7.335e-02 5.324e-02 -3.995e-03 / - CHEB/ -5.508e-02 -2.231e-03 2.702e-02 7.513e-03 / - CHEB/ -8.869e-03 -2.344e-02 9.424e-03 7.721e-03 / - -! Reaction index: Chemkin #331; RMG #15453 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C6H7O(1325); C3H6(177), C2H4(103); -C3H6(177)+C5H5O(1326)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.793e+00 -1.319e+00 -4.636e-01 -3.128e-02 / - CHEB/ 1.318e+01 9.198e-01 2.449e-01 -4.035e-02 / - CHEB/ 7.008e-01 1.561e-01 7.216e-02 1.346e-02 / - CHEB/ 1.158e-01 1.110e-01 3.188e-02 -3.111e-03 / - CHEB/ -1.382e-02 3.238e-02 2.828e-02 9.155e-03 / - CHEB/ -3.791e-02 -2.244e-02 7.219e-03 1.104e-02 / - -! Reaction index: Chemkin #332; RMG #15454 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C8H10O(1422); C3H6(177), H_rad(19); -C3H6(177)+C5H5O(1326)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.043e+01 -1.664e+00 -9.140e-03 -2.972e-02 / - CHEB/ 1.442e+01 8.765e-01 -1.227e-01 6.114e-02 / - CHEB/ 6.933e-01 3.443e-01 -1.108e-01 -2.177e-02 / - CHEB/ 1.039e-01 1.615e-01 2.141e-02 -4.471e-02 / - CHEB/ -2.494e-03 4.619e-02 5.985e-02 -1.477e-02 / - CHEB/ -2.606e-02 -9.189e-03 2.779e-02 4.973e-03 / - -! Reaction index: Chemkin #333; RMG #15921 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), PB10(22); -C8H13O(1583)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.733e+00 1.419e+00 -3.414e-01 1.742e-02 / - CHEB/ -7.174e-01 1.256e+00 -5.066e-02 -6.493e-02 / - CHEB/ -6.796e-01 5.386e-01 5.012e-02 -1.488e-02 / - CHEB/ -4.042e-01 2.395e-01 4.232e-02 -1.330e-03 / - CHEB/ -2.046e-01 7.503e-02 3.478e-02 -1.691e-03 / - CHEB/ -8.326e-02 -1.719e-03 2.296e-02 -3.600e-05 / - -! Reaction index: Chemkin #334; RMG #15986 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), 2BF(1); -C8H13O(1583)(+M)<=>H_rad(19)+2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.135e+00 -1.606e-01 -3.787e-01 6.114e-03 / - CHEB/ 2.672e+00 1.354e+00 4.653e-02 -6.274e-02 / - CHEB/ -1.959e-01 5.019e-01 1.036e-01 -1.214e-02 / - CHEB/ -2.028e-01 1.540e-01 7.090e-02 2.893e-03 / - CHEB/ -1.473e-01 1.837e-03 3.729e-02 7.825e-03 / - CHEB/ -8.349e-02 -3.967e-02 1.126e-02 7.811e-03 / - -! Reaction index: Chemkin #335; RMG #15868 -! PDep reaction: PDepNetwork #116 -! Flux pairs: 2BF(1), C8H12O(1300); H_rad(19), H_rad(19); -H_rad(19)+2BF(1)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.237e+01 -4.742e-01 -2.264e-01 -5.324e-02 / - CHEB/ 1.969e+01 4.051e-01 1.619e-01 1.095e-02 / - CHEB/ -1.226e+00 7.248e-02 5.748e-02 3.015e-02 / - CHEB/ -4.480e-01 3.445e-03 9.655e-03 1.091e-02 / - CHEB/ -1.766e-01 -1.306e-02 -6.497e-03 -9.157e-04 / - CHEB/ -7.017e-02 -1.195e-02 -7.777e-03 -3.589e-03 / - -! Reaction index: Chemkin #336; RMG #15900 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1300); -C8H13O(1583)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.516e+01 1.545e+00 -2.113e-01 -4.380e-02 / - CHEB/ 1.939e+01 4.054e-01 1.612e-01 1.031e-02 / - CHEB/ -1.389e+00 6.228e-02 4.917e-02 2.467e-02 / - CHEB/ -4.995e-01 -4.216e-03 4.184e-03 7.677e-03 / - CHEB/ -1.871e-01 -1.194e-02 -5.532e-03 -2.982e-04 / - CHEB/ -6.624e-02 -7.239e-03 -4.473e-03 -1.757e-03 / - -! Reaction index: Chemkin #337; RMG #17094 -! PDep reaction: PDepNetwork #189 -! Flux pairs: C6H7O(1912), C6H7O(1325); -C6H7O(1912)(+M)<=>C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.304e+00 6.062e-01 -1.355e-01 5.418e-03 / - CHEB/ 4.176e+00 9.946e-01 -1.849e-01 -7.302e-03 / - CHEB/ 3.811e-02 5.768e-01 -5.176e-02 -2.355e-02 / - CHEB/ -3.738e-01 2.526e-01 1.440e-02 -1.560e-02 / - CHEB/ -2.100e-01 8.190e-02 2.260e-02 -2.590e-03 / - CHEB/ -5.107e-02 1.120e-02 1.387e-02 2.850e-03 / - -! Reaction index: Chemkin #338; RMG #17095 -! PDep reaction: PDepNetwork #189 -! Flux pairs: C6H7O(1912), C6H7O(1785); -C6H7O(1912)(+M)<=>C6H7O(1785)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.000e-01 5.828e-01 -1.307e-01 5.077e-03 / - CHEB/ 5.015e+00 9.635e-01 -1.810e-01 -6.638e-03 / - CHEB/ 3.619e-01 5.694e-01 -5.435e-02 -2.254e-02 / - CHEB/ -2.612e-01 2.561e-01 1.163e-02 -1.571e-02 / - CHEB/ -2.312e-01 8.632e-02 2.187e-02 -3.192e-03 / - CHEB/ -9.609e-02 1.400e-02 1.412e-02 2.556e-03 / - -! Reaction index: Chemkin #339; RMG #17086 -! PDep reaction: PDepNetwork #189 -! Flux pairs: C6H7O(1912), C6H7O(1786); -C6H7O(1912)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.466e+00 2.085e+00 -2.975e-02 1.948e-03 / - CHEB/ 1.156e-01 1.654e-01 -4.954e-02 5.906e-03 / - CHEB/ -2.705e-01 1.328e-01 -3.793e-02 3.450e-03 / - CHEB/ -1.459e-01 9.203e-02 -2.370e-02 9.270e-04 / - CHEB/ -4.790e-02 5.447e-02 -1.170e-02 -8.696e-04 / - CHEB/ -7.783e-03 2.756e-02 -3.939e-03 -1.485e-03 / - -! Reaction index: Chemkin #340; RMG #7687 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), P3-2(60); PB8(20), PC4H9(264); -PB8(20)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.664e-01 4.145e-01 -7.472e-02 -2.196e-04 / - CHEB/ 9.220e+00 6.773e-01 -1.019e-01 -7.278e-03 / - CHEB/ -4.086e-01 3.758e-01 -2.129e-02 -1.286e-02 / - CHEB/ -2.330e-01 1.466e-01 1.951e-02 -8.066e-03 / - CHEB/ -1.268e-01 4.666e-02 2.034e-02 -1.348e-03 / - CHEB/ -7.180e-02 1.661e-02 1.177e-02 9.195e-04 / - -! Reaction index: Chemkin #341; RMG #8928 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), P3-2(60); PB9(21), PC4H9(264); -PB9(21)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.184e+00 -6.069e-01 -1.262e-01 3.014e-02 / - CHEB/ 9.938e+00 1.560e+00 -5.969e-02 -1.315e-02 / - CHEB/ -3.056e-01 5.664e-01 1.044e-02 -3.175e-02 / - CHEB/ -3.199e-01 2.187e-01 3.400e-02 -1.539e-02 / - CHEB/ -1.832e-01 9.700e-02 3.371e-02 -2.029e-04 / - CHEB/ -8.233e-02 1.641e-02 1.713e-02 3.463e-03 / - -! Reaction index: Chemkin #342; RMG #12320 -! PDep reaction: PDepNetwork #114 -! Flux pairs: 2BF(1), P3-2(60); H_rad(19), PC4H9(264); -H_rad(19)+2BF(1)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.317e+00 -1.224e+00 -1.172e-01 -1.259e-03 / - CHEB/ 3.069e+00 9.348e-01 -5.592e-02 -2.517e-02 / - CHEB/ 8.116e-02 2.045e-01 6.347e-02 -9.717e-03 / - CHEB/ -5.882e-02 -2.044e-02 4.177e-02 7.154e-03 / - CHEB/ -7.165e-04 8.963e-04 1.116e-02 5.712e-03 / - CHEB/ -1.309e-02 1.864e-02 5.107e-03 2.116e-03 / - -! Reaction index: Chemkin #343; RMG #13152 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), P3-2(60); C8H13O(1572), PC4H9(264); -C8H13O(1572)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.697e-01 -7.744e-01 -3.441e-01 -2.913e-02 / - CHEB/ 5.585e+00 1.844e+00 6.435e-02 -1.829e-03 / - CHEB/ -4.919e-01 4.889e-01 4.112e-02 -1.532e-02 / - CHEB/ -3.176e-01 1.456e-01 4.414e-02 -6.578e-03 / - CHEB/ -1.151e-01 5.331e-02 3.914e-02 4.398e-03 / - CHEB/ -5.309e-02 -4.392e-03 1.823e-02 5.325e-03 / - -! Reaction index: Chemkin #344; RMG #1023 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), NC3H7O2H(179); hydroperoxyl(17), O2(16); -hydroperoxyl(17)+NC3H7O2(178)<=>O2(16)+NC3H7O2H(179) 1.750000e+10 0.000 -3.275 - -! Reaction index: Chemkin #345; RMG #9410 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_2(6), 2BF(1); -! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -36.0 to -36.0 kJ/mol. -NC3H7O2H(179)+2BF_radical_2(6)<=>NC3H7O2(178)+2BF(1) 2.510000e-11 6.770 -8.600 - -! Reaction index: Chemkin #346; RMG #9411 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_1(4), 2BF(1); -! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -36.0 to -36.0 kJ/mol. -NC3H7O2H(179)+2BF_radical_1(4)<=>NC3H7O2(178)+2BF(1) 2.510000e-11 6.770 -8.600 - -! Reaction index: Chemkin #347; RMG #9412 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_3(8), 2BF(1); -! Estimated using template [ROOH_pri;C_rad/H/OneDeC] for rate rule [ROOH_pri;C_rad/H/CdCs] -! Euclidian distance = 1.0 -! family: H_Abstraction -NC3H7O2H(179)+2BF_radical_3(8)<=>NC3H7O2(178)+2BF(1) 1.730000e-10 6.300 -2.140 - -! Reaction index: Chemkin #348; RMG #9413 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_0(2), 2BF(1); -! Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -36.0 to -36.0 kJ/mol. -NC3H7O2H(179)+2BF_radical_0(2)<=>NC3H7O2(178)+2BF(1) 2.510000e-11 6.770 -8.600 - -! Reaction index: Chemkin #349; RMG #9414 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(10), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -NC3H7O2H(179)+C8H11O(10)<=>NC3H7O2(178)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #350; RMG #9415 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(12), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -NC3H7O2H(179)+C8H11O(12)<=>NC3H7O2(178)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #351; RMG #9416 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(14), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/NonDeO] -! Euclidian distance = 1.4142135623730951 -! family: H_Abstraction -NC3H7O2H(179)+C8H11O(14)<=>NC3H7O2(178)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #352; RMG #10332 -! Template reaction: H_Abstraction -! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_2(6); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_2(6) 2.163867e-03 4.290 7.536 - -! Reaction index: Chemkin #353; RMG #10333 -! Template reaction: H_Abstraction -! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_1(4); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_1(4) 2.163867e-03 4.290 7.536 - -! Reaction index: Chemkin #354; RMG #10334 -! Template reaction: H_Abstraction -! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_3(8) 1.806000e-03 4.340 3.500 - -! Reaction index: Chemkin #355; RMG #10335 -! Template reaction: H_Abstraction -! Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_0(2); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C3H6OOH1-3(195)+2BF(1)<=>NC3H7O2H(179)+2BF_radical_0(2) 1.630301e-04 4.810 8.490 - -! Reaction index: Chemkin #356; RMG #10336 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(10), 2BF(1); -! Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -NC3H7O2H(179)+C8H11O(10)<=>C3H6OOH1-3(195)+2BF(1) 9.330000e-05 4.870 3.500 - -! Reaction index: Chemkin #357; RMG #10337 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(12), 2BF(1); -! Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -NC3H7O2H(179)+C8H11O(12)<=>C3H6OOH1-3(195)+2BF(1) 9.330000e-05 4.870 3.500 - -! Reaction index: Chemkin #358; RMG #10338 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(14), 2BF(1); -! Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -NC3H7O2H(179)+C8H11O(14)<=>C3H6OOH1-3(195)+2BF(1) 9.330000e-05 4.870 3.500 - -! Reaction index: Chemkin #359; RMG #16279 -! PDep reaction: PDepNetwork #50 -! Flux pairs: hydroperoxyl(17), NC3H7O2H(179); NC3H7(175), NC3H7O2H(179); -hydroperoxyl(17)+NC3H7(175)(+M)<=>NC3H7O2H(179)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.109e+01 1.330e-01 -3.579e-02 2.565e-03 / - CHEB/ 1.712e-01 2.489e-01 -6.518e-02 3.860e-03 / - CHEB/ -8.573e-02 2.035e-01 -4.862e-02 8.186e-04 / - CHEB/ -1.001e-01 1.439e-01 -2.820e-02 -2.267e-03 / - CHEB/ -7.242e-02 8.585e-02 -1.043e-02 -3.902e-03 / - CHEB/ -4.162e-02 4.057e-02 9.052e-04 -3.671e-03 / - -! Reaction index: Chemkin #360; RMG #16280 -! PDep reaction: PDepNetwork #50 -! Flux pairs: NC3H7(175), NC3H7O2(178); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+NC3H7(175)(+M)<=>H_rad(19)+NC3H7O2(178)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.005e+00 -1.569e+00 -7.463e-02 1.330e-03 / - CHEB/ 7.317e+00 7.374e-01 -1.070e-01 -6.021e-03 / - CHEB/ 6.066e-01 4.562e-01 -2.396e-02 -1.778e-02 / - CHEB/ -9.068e-04 1.870e-01 3.286e-02 -1.666e-02 / - CHEB/ -7.663e-02 2.550e-02 4.158e-02 -5.371e-03 / - CHEB/ -4.702e-02 -3.201e-02 2.306e-02 4.236e-03 / - -! Reaction index: Chemkin #361; RMG #16281 -! PDep reaction: PDepNetwork #50 -! Flux pairs: NC3H7(175), C3H6OOH1-3(195); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+NC3H7(175)(+M)<=>H_rad(19)+C3H6OOH1-3(195)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.478e+00 -1.386e+00 -1.162e-01 1.186e-02 / - CHEB/ 1.162e+01 8.769e-01 -8.425e-02 -2.227e-02 / - CHEB/ 3.264e-01 3.873e-01 4.713e-02 -3.107e-02 / - CHEB/ -1.817e-02 8.441e-02 6.612e-02 -6.746e-03 / - CHEB/ -5.398e-02 -2.526e-02 3.168e-02 1.037e-02 / - CHEB/ -3.323e-02 -3.806e-02 2.073e-03 1.053e-02 / - -! Reaction index: Chemkin #362; RMG #16678 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), 2BF(1); -C8H12O(1363)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.369e+01 6.903e-01 -6.763e-02 7.505e-03 / - CHEB/ 1.528e+01 1.043e+00 -5.615e-02 -8.774e-04 / - CHEB/ -1.214e+00 4.276e-01 3.645e-02 -6.513e-03 / - CHEB/ -5.665e-01 2.725e-02 3.871e-02 4.793e-03 / - CHEB/ -1.642e-01 -7.570e-02 5.022e-04 9.062e-03 / - CHEB/ -7.487e-03 -3.996e-02 -1.712e-02 3.577e-03 / - -! Reaction index: Chemkin #363; RMG #9082 -! PDep reaction: PDepNetwork #74 -! Flux pairs: NC3H7(175), C8H12O(1363); C5H5O(1326), C8H12O(1363); -NC3H7(175)+C5H5O(1326)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.907e-01 -9.751e-01 -1.106e-01 1.557e-02 / - CHEB/ 5.181e+00 1.320e+00 -6.154e-02 1.851e-03 / - CHEB/ -3.121e-01 2.883e-01 3.946e-02 6.082e-03 / - CHEB/ -3.420e-01 -8.882e-02 -1.567e-02 1.484e-02 / - CHEB/ -1.072e-01 -3.414e-02 -4.630e-02 9.432e-05 / - CHEB/ -1.403e-02 4.405e-02 -1.951e-02 -9.208e-03 / - -! Reaction index: Chemkin #364; RMG #9380 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), C8H12O(1363); -C8H12O(1334)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.120e+00 5.950e-01 -1.435e-01 -1.144e-02 / - CHEB/ 1.318e+01 9.875e-01 -2.011e-01 -1.847e-02 / - CHEB/ 1.527e-01 5.383e-01 -3.305e-02 -3.775e-03 / - CHEB/ -8.859e-02 1.418e-01 6.832e-02 1.306e-02 / - CHEB/ -1.449e-01 -3.309e-02 5.799e-02 1.690e-02 / - CHEB/ -1.104e-01 -2.810e-02 3.109e-03 5.861e-03 / - -! Reaction index: Chemkin #365; RMG #9527 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), C8H12O(1363); -C8H12O(1300)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.656e+00 2.114e+00 -4.295e-02 8.901e-03 / - CHEB/ 1.532e+00 2.103e-01 -7.690e-02 1.473e-02 / - CHEB/ -1.547e-01 1.661e-01 -5.468e-02 7.478e-03 / - CHEB/ -9.640e-02 1.129e-01 -2.962e-02 2.548e-04 / - CHEB/ -6.099e-02 6.716e-02 -1.060e-02 -3.834e-03 / - CHEB/ -3.695e-02 3.651e-02 -6.554e-04 -4.397e-03 / - -! Reaction index: Chemkin #366; RMG #10839 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), C8H12O(1363); -C8H12O(1732)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.632e+00 1.679e+00 -2.866e-01 -2.694e-02 / - CHEB/ 1.456e-01 7.840e-01 4.578e-02 8.186e-03 / - CHEB/ -1.122e-01 2.129e-01 -3.311e-02 2.799e-02 / - CHEB/ -1.193e-01 1.037e-01 -2.159e-02 -3.703e-03 / - CHEB/ -7.146e-02 7.691e-02 1.197e-02 -1.061e-02 / - CHEB/ -4.728e-02 3.758e-02 1.513e-02 -3.372e-03 / - -! Reaction index: Chemkin #367; RMG #11497 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), C8H12O(1363); -C8H12O(1825)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.774e+00 3.537e-01 -2.143e-01 -4.401e-02 / - CHEB/ 7.093e+00 1.057e+00 -3.443e-02 2.574e-02 / - CHEB/ -5.112e-01 4.792e-01 -4.556e-03 -5.960e-03 / - CHEB/ -2.841e-01 1.612e-01 3.459e-02 -4.634e-03 / - CHEB/ -1.453e-01 2.887e-02 1.832e-02 4.292e-03 / - CHEB/ -7.538e-02 9.598e-03 2.955e-03 6.327e-03 / - -! Reaction index: Chemkin #368; RMG #12077 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), C8H12O(1363); -C8H12O(1354)(+M)<=>C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.195e+00 2.087e+00 -3.369e-02 7.307e-03 / - CHEB/ 1.320e+00 1.631e-01 -6.200e-02 1.281e-02 / - CHEB/ -1.306e-01 1.352e-01 -4.810e-02 8.230e-03 / - CHEB/ -7.755e-02 9.912e-02 -3.088e-02 3.018e-03 / - CHEB/ -5.199e-02 6.469e-02 -1.566e-02 -8.853e-04 / - CHEB/ -3.334e-02 3.807e-02 -5.382e-03 -2.664e-03 / - -! Reaction index: Chemkin #369; RMG #16684 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), C8H12O(1339); -C8H12O(1363)(+M)<=>C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.186e+01 1.950e-01 -6.186e-02 1.321e-02 / - CHEB/ 1.534e+01 3.562e-01 -1.076e-01 2.090e-02 / - CHEB/ 7.416e-02 2.733e-01 -6.964e-02 8.747e-03 / - CHEB/ -1.098e-01 1.791e-01 -3.075e-02 -1.735e-03 / - CHEB/ -1.010e-01 1.034e-01 -5.481e-03 -5.885e-03 / - CHEB/ -6.557e-02 5.552e-02 4.501e-03 -4.740e-03 / - -! Reaction index: Chemkin #370; RMG #16299 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C5H5O(2020); NC3H7(175), NC3H7(175); -NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.677e+00 -2.048e+00 -2.225e-01 -3.297e-03 / - CHEB/ 1.232e+01 1.014e+00 4.484e-02 2.116e-02 / - CHEB/ 8.946e-02 1.625e-01 -7.263e-02 5.689e-03 / - CHEB/ -2.641e-01 9.151e-02 -1.798e-02 -3.149e-02 / - CHEB/ -1.341e-01 6.633e-02 3.595e-02 -1.352e-02 / - CHEB/ -2.559e-02 2.615e-02 2.211e-02 2.684e-03 / - -! Reaction index: Chemkin #371; RMG #16330 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2020); -C8H12O(1334)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.715e+01 -9.492e-01 -3.474e-01 6.257e-03 / - CHEB/ 2.134e+01 1.638e+00 -1.207e-02 -4.322e-02 / - CHEB/ -8.953e-02 3.422e-01 9.078e-02 2.721e-02 / - CHEB/ -3.046e-01 -6.792e-02 -1.818e-02 1.133e-03 / - CHEB/ -9.069e-02 1.436e-02 -9.132e-03 -1.188e-02 / - CHEB/ -1.794e-02 5.771e-02 1.044e-02 -7.016e-03 / - -! Reaction index: Chemkin #372; RMG #16361 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2020); -C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.725e+00 3.306e-01 -8.968e-02 1.076e-02 / - CHEB/ 1.018e+01 5.561e-01 -1.319e-01 7.751e-03 / - CHEB/ 1.837e-01 3.327e-01 -4.130e-02 -1.310e-02 / - CHEB/ -2.280e-01 1.382e-01 2.060e-02 -1.922e-02 / - CHEB/ -1.392e-01 4.063e-02 3.192e-02 -1.067e-02 / - CHEB/ -2.556e-02 1.673e-02 1.643e-02 -4.265e-04 / - -! Reaction index: Chemkin #373; RMG #16392 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2020); -C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.438e+00 6.247e-02 -2.666e-01 -3.509e-02 / - CHEB/ 5.607e+00 9.854e-01 1.368e-02 2.386e-02 / - CHEB/ 3.974e-01 2.814e-01 -3.416e-02 -7.804e-03 / - CHEB/ -2.523e-01 9.164e-02 2.473e-02 -2.534e-02 / - CHEB/ -1.488e-01 3.398e-02 4.113e-02 -6.555e-03 / - CHEB/ -3.328e-02 1.655e-02 1.521e-02 4.331e-03 / - -! Reaction index: Chemkin #374; RMG #16423 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2020); -C8H12O(1825)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.764e+00 -4.753e-01 -3.456e-01 -3.158e-02 / - CHEB/ 1.776e+01 9.941e-01 7.577e-02 4.805e-03 / - CHEB/ -1.151e-01 2.399e-01 -4.694e-03 3.176e-02 / - CHEB/ -2.958e-01 8.946e-02 -1.373e-02 -1.716e-03 / - CHEB/ -2.159e-01 6.274e-02 8.876e-03 -1.397e-02 / - CHEB/ -8.649e-02 3.483e-02 1.268e-02 -5.095e-03 / - -! Reaction index: Chemkin #375; RMG #16454 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2020); -C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.493e+00 3.016e-01 -8.503e-02 1.130e-02 / - CHEB/ 1.232e+01 5.126e-01 -1.286e-01 1.010e-02 / - CHEB/ 2.344e-02 3.183e-01 -4.756e-02 -1.003e-02 / - CHEB/ -2.405e-01 1.430e-01 1.179e-02 -1.790e-02 / - CHEB/ -1.369e-01 4.856e-02 2.724e-02 -1.168e-02 / - CHEB/ -2.502e-02 2.004e-02 1.631e-02 -2.085e-03 / - -! Reaction index: Chemkin #376; RMG #16485 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2020); -C8H12O(1339)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.611e+01 -1.369e+00 -1.656e-01 2.988e-02 / - CHEB/ 2.760e+01 1.005e+00 -2.142e-01 2.117e-02 / - CHEB/ 5.123e-02 5.384e-01 -3.638e-02 -2.095e-02 / - CHEB/ -3.303e-01 1.945e-01 5.149e-02 -2.468e-02 / - CHEB/ -2.213e-01 5.704e-02 4.447e-02 -6.822e-03 / - CHEB/ -8.369e-02 3.366e-02 1.104e-02 4.863e-03 / - -! Reaction index: Chemkin #377; RMG #16583 -! Template reaction: Disproportionation -! Flux pairs: NC3H7O2(178), NC3H7O2H(179); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -NC3H7O2(178)+PB8(20)<=>NC3H7O2H(179)+2BF(1) 1.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #378; RMG #16586 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -C3H6OOH1-3(195)+PB8(20)<=>NC3H7O2H(179)+2BF(1) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #379; RMG #16587 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); NC3H7O2(178), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7O2(178)+PB9(21)<=>NC3H7O2H(179)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #380; RMG #16590 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C3H6OOH1-3(195)+PB9(21)<=>NC3H7O2H(179)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #381; RMG #16591 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); NC3H7O2(178), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7O2(178)+PB10(22)<=>NC3H7O2H(179)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #382; RMG #16594 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C3H6OOH1-3(195)+PB10(22)<=>NC3H7O2H(179)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #383; RMG #16601 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C3H6OOH1-3(195)<=>O2(16)+NC3H7O2H(179) 3.062323e+00 3.295 9.354 - -! Reaction index: Chemkin #384; RMG #16610 -! PDep reaction: PDepNetwork #177 -! Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), NC3H7O2(178); -NC3H7O2H(179)(+M)<=>H_rad(19)+NC3H7O2(178)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.061e+01 2.743e-01 -6.394e-02 3.868e-03 / - CHEB/ 2.584e+01 4.907e-01 -1.057e-01 2.523e-03 / - CHEB/ -2.560e-01 3.515e-01 -5.676e-02 -6.848e-03 / - CHEB/ -1.920e-01 1.977e-01 -1.100e-02 -1.163e-02 / - CHEB/ -1.042e-01 8.000e-02 1.370e-02 -9.407e-03 / - CHEB/ -4.278e-02 1.355e-02 1.792e-02 -3.803e-03 / - -! Reaction index: Chemkin #385; RMG #16611 -! PDep reaction: PDepNetwork #177 -! Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), C3H6OOH1-3(195); -NC3H7O2H(179)(+M)<=>H_rad(19)+C3H6OOH1-3(195)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.650e+01 4.985e-01 -1.168e-01 1.320e-02 / - CHEB/ 3.095e+01 7.388e-01 -1.130e-01 -1.502e-02 / - CHEB/ -4.045e-01 3.767e-01 5.475e-03 -3.097e-02 / - CHEB/ -2.275e-01 1.281e-01 4.466e-02 -1.659e-02 / - CHEB/ -9.510e-02 1.289e-02 3.372e-02 2.903e-04 / - CHEB/ -2.664e-02 -2.137e-02 1.304e-02 6.764e-03 / - -! Reaction index: Chemkin #386; RMG #16615 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2020); -C8H12O(1363)(+M)<=>NC3H7(175)+C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.444e+01 2.014e-01 -7.006e-02 1.341e-02 / - CHEB/ 2.272e+01 3.495e-01 -1.128e-01 1.711e-02 / - CHEB/ -3.271e-01 2.339e-01 -5.734e-02 -1.044e-04 / - CHEB/ -1.568e-01 1.235e-01 -1.120e-02 -1.054e-02 / - CHEB/ -7.626e-02 5.614e-02 8.560e-03 -1.031e-02 / - CHEB/ -4.151e-02 2.837e-02 8.632e-03 -4.858e-03 / - -! Reaction index: Chemkin #387; RMG #1015 -! Library reaction: CurranPentane -! Flux pairs: NC3H7(175), NC3H7O(261); hydroperoxyl(17), OH_rad(18); -hydroperoxyl(17)+NC3H7(175)<=>OH_rad(18)+NC3H7O(261) 7.000000e+12 0.000 -1.000 - -! Reaction index: Chemkin #388; RMG #1046 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7O2(178), O2(16); NC3H7O2(178), NC3H7O(261); -NC3H7O2(178)+NC3H7O2(178)=>O2(16)+NC3H7O(261)+NC3H7O(261) 1.400000e+16 -1.610 1.860 - -! Reaction index: Chemkin #389; RMG #1056 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7(175), NC3H7O(261); -NC3H7(175)+NC3H7O2(178)<=>NC3H7O(261)+NC3H7O(261) 7.000000e+12 0.000 -1.000 - -! Reaction index: Chemkin #390; RMG #1058 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2H(179), OH_rad(18); NC3H7O2H(179), NC3H7O(261); -! -! Ea raised from 177.8 to 178.9 kJ/mol to match endothermicity of reaction. -NC3H7O2H(179)<=>OH_rad(18)+NC3H7O(261) 1.500000e+16 0.000 42.755 - -! Reaction index: Chemkin #391; RMG #16681 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), C8H12O(1331); -C8H12O(1363)(+M)<=>C8H12O(1331)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.830e+01 1.538e+00 -3.230e-01 -2.664e-02 / - CHEB/ 2.418e+01 1.182e+00 1.657e-01 3.588e-02 / - CHEB/ -2.304e-01 1.230e-01 -5.168e-02 2.913e-02 / - CHEB/ -1.863e-01 4.709e-02 -4.907e-02 -1.616e-02 / - CHEB/ -5.677e-02 5.940e-02 3.957e-04 -1.852e-02 / - CHEB/ -1.521e-02 4.091e-02 1.425e-02 -5.475e-03 / - -! Reaction index: Chemkin #392; RMG #16683 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), C8H12O(1531); -C8H12O(1363)(+M)<=>C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.092e+01 2.125e+00 -4.539e-02 9.002e-03 / - CHEB/ 1.726e+01 2.314e-01 -8.092e-02 1.471e-02 / - CHEB/ 1.280e-01 1.814e-01 -5.667e-02 6.979e-03 / - CHEB/ -3.832e-02 1.217e-01 -2.956e-02 -5.885e-04 / - CHEB/ -6.032e-02 7.096e-02 -9.329e-03 -4.669e-03 / - CHEB/ -3.819e-02 3.743e-02 8.675e-04 -4.932e-03 / - -! Reaction index: Chemkin #393; RMG #16685 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(1347); -C8H12O(1363)(+M)<=>NC3H7(175)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.599e+01 2.649e-01 -8.234e-02 1.316e-02 / - CHEB/ 2.455e+01 4.508e-01 -1.257e-01 1.342e-02 / - CHEB/ 2.369e-02 2.836e-01 -5.103e-02 -6.974e-03 / - CHEB/ -7.255e-02 1.338e-01 4.113e-03 -1.597e-02 / - CHEB/ -6.094e-02 5.214e-02 2.051e-02 -1.155e-02 / - CHEB/ -3.915e-02 2.544e-02 1.321e-02 -3.186e-03 / - -! Reaction index: Chemkin #394; RMG #16686 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), C2H5(127); C8H12O(1363), C6H7O(1325); -C8H12O(1363)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.118e+01 -7.429e-01 -1.609e-01 2.228e-02 / - CHEB/ 2.012e+01 1.299e+00 -1.873e-02 -8.631e-03 / - CHEB/ -3.148e-01 1.513e-01 3.065e-02 1.809e-02 / - CHEB/ -2.923e-01 -6.083e-02 -5.214e-02 1.064e-02 / - CHEB/ -1.000e-01 3.167e-02 -3.845e-02 -1.299e-02 / - CHEB/ -2.855e-02 5.981e-02 3.308e-03 -1.129e-02 / - -! Reaction index: Chemkin #395; RMG #16688 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_2(6); -C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.680e+01 -4.067e-01 -2.203e-01 1.726e-02 / - CHEB/ 2.293e+01 1.132e+00 5.580e-02 -6.966e-03 / - CHEB/ -4.225e-02 1.163e-01 -2.774e-02 2.927e-02 / - CHEB/ -1.571e-01 2.370e-02 -6.054e-02 -1.143e-02 / - CHEB/ -7.174e-02 6.830e-02 -3.916e-03 -2.065e-02 / - CHEB/ -3.378e-02 5.099e-02 1.959e-02 -5.216e-03 / - -! Reaction index: Chemkin #396; RMG #16689 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_1(4); -C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.669e+01 -4.526e-01 -2.144e-01 1.965e-02 / - CHEB/ 2.252e+01 1.168e+00 4.678e-02 -1.013e-02 / - CHEB/ -8.451e-02 1.158e-01 -1.870e-02 2.906e-02 / - CHEB/ -1.754e-01 1.393e-02 -6.234e-02 -8.224e-03 / - CHEB/ -7.504e-02 6.699e-02 -8.315e-03 -2.076e-02 / - CHEB/ -3.337e-02 5.319e-02 1.894e-02 -6.221e-03 / - -! Reaction index: Chemkin #397; RMG #16690 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_3(8); -C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.272e+01 -8.184e-01 -1.400e-01 1.912e-02 / - CHEB/ 1.986e+01 1.359e+00 -4.649e-02 -3.546e-03 / - CHEB/ -1.654e-01 2.063e-01 3.507e-02 1.160e-02 / - CHEB/ -2.529e-01 -7.360e-02 -4.109e-02 1.212e-02 / - CHEB/ -7.730e-02 1.952e-02 -4.348e-02 -9.594e-03 / - CHEB/ -1.719e-02 6.432e-02 -1.930e-03 -1.212e-02 / - -! Reaction index: Chemkin #398; RMG #16691 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_0(2); -C8H12O(1363)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.731e+01 -3.466e-01 -2.256e-01 1.344e-02 / - CHEB/ 2.326e+01 1.090e+00 6.342e-02 -1.480e-03 / - CHEB/ -3.909e-02 1.187e-01 -3.896e-02 2.815e-02 / - CHEB/ -1.504e-01 3.628e-02 -5.697e-02 -1.557e-02 / - CHEB/ -7.283e-02 6.990e-02 2.028e-03 -2.020e-02 / - CHEB/ -3.635e-02 4.802e-02 2.037e-02 -3.927e-03 / - -! Reaction index: Chemkin #399; RMG #16692 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(10); -C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.683e+01 2.519e-01 -1.423e-01 -3.772e-04 / - CHEB/ 2.832e+01 5.735e-01 -8.436e-02 3.072e-02 / - CHEB/ -3.440e-01 2.842e-01 -3.124e-02 -1.123e-02 / - CHEB/ -4.586e-02 7.332e-02 -2.775e-03 -2.725e-02 / - CHEB/ -9.190e-02 5.238e-02 3.000e-02 -7.485e-03 / - CHEB/ -6.185e-02 3.010e-02 1.370e-02 1.049e-03 / - -! Reaction index: Chemkin #400; RMG #16693 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(12); -C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.069e+01 3.205e-01 -1.009e-01 1.768e-02 / - CHEB/ 2.747e+01 4.971e-01 -1.273e-01 8.146e-03 / - CHEB/ -2.400e-01 2.874e-01 -3.834e-02 -1.326e-02 / - CHEB/ -1.224e-01 1.192e-01 1.749e-02 -1.869e-02 / - CHEB/ -7.516e-02 4.446e-02 2.448e-02 -9.824e-03 / - CHEB/ -4.807e-02 2.606e-02 1.145e-02 -8.373e-04 / - -! Reaction index: Chemkin #401; RMG #16694 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(14); -C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.514e+01 1.890e-01 -1.817e-01 -2.050e-02 / - CHEB/ 2.845e+01 6.164e-01 -5.636e-02 4.426e-02 / - CHEB/ -2.903e-01 2.955e-01 -2.375e-02 -6.930e-03 / - CHEB/ -3.471e-02 7.642e-02 -1.005e-03 -2.580e-02 / - CHEB/ -9.121e-02 4.892e-02 2.755e-02 -8.734e-03 / - CHEB/ -6.210e-02 2.638e-02 1.130e-02 -1.898e-04 / - -! Reaction index: Chemkin #402; RMG #264 -! Library reaction: CurranPentane -! Flux pairs: R1_44(40), CH2O(86); O2(16), OH_rad(18); -O2(16)+R1_44(40)<=>OH_rad(18)+CH2O(86) 2.641000e+00 3.283 8.105 - -! Reaction index: Chemkin #403; RMG #415 -! Library reaction: CurranPentane -! Flux pairs: C2H4(103), CH2O(86); OH_rad(18), R1_44(40); -OH_rad(18)+C2H4(103)<=>CH2O(86)+R1_44(40) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 5.350e+00 2.920 -1.733 / - PLOG/ 0.025000 3.190e+01 2.710 -1.172 / - PLOG/ 0.100000 5.550e+02 2.360 -0.181 / - PLOG/ 1.000000 1.780e+05 1.680 2.060 / - PLOG/ 10.000000 2.370e+09 0.560 6.007 / - PLOG/ 100.000000 2.760e+13 -0.500 11.455 / - -! Reaction index: Chemkin #404; RMG #705 -! Library reaction: CurranPentane -! Flux pairs: C3H6OOH1-3(195), OH_rad(18); C3H6OOH1-3(195), CH2O(86); C3H6OOH1-3(195), C2H4(103); -C3H6OOH1-3(195)=>OH_rad(18)+CH2O(86)+C2H4(103) 2.890000e+09 1.300 26.700 - -! Reaction index: Chemkin #405; RMG #1060 -! Library reaction: CurranPentane -! Flux pairs: CH2O(86), NC3H7O(261); C2H5(127), NC3H7O(261); -CH2O(86)+C2H5(127)<=>NC3H7O(261) 1.000000e+11 0.000 3.496 - -! Reaction index: Chemkin #406; RMG #4292 -! Library reaction: JetSurF2.0 -! Flux pairs: C2H5(127), CH2O(86); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), R1_44(40); -hydroperoxyl(17)+C2H5(127)<=>OH_rad(18)+CH2O(86)+R1_44(40) 2.400000e+13 0.000 0.000 - -! Reaction index: Chemkin #407; RMG #4318 -! Library reaction: JetSurF2.0 -! Flux pairs: NC3H7(175), C2H5(127); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); -hydroperoxyl(17)+NC3H7(175)<=>OH_rad(18)+CH2O(86)+C2H5(127) 2.400000e+13 0.000 0.000 - -! Reaction index: Chemkin #408; RMG #4349 -! Library reaction: JetSurF2.0 -! Flux pairs: PC4H9(264), NC3H7(175); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(86); -hydroperoxyl(17)+PC4H9(264)<=>OH_rad(18)+CH2O(86)+NC3H7(175) 2.400000e+13 0.000 0.000 - -! Reaction index: Chemkin #409; RMG #17038 -! PDep reaction: PDepNetwork #185 -! Flux pairs: 2BF(1), C8H12O(1334); OH_rad(18), OH_rad(18); -OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1334)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.178e+01 -6.109e-04 -4.261e-04 -2.403e-04 / - CHEB/ 2.557e+01 -4.625e-04 -3.225e-04 -1.818e-04 / - CHEB/ 1.573e-01 -1.432e-04 -9.979e-05 -5.622e-05 / - CHEB/ -1.855e-02 -1.391e-05 -9.678e-06 -5.435e-06 / - CHEB/ -3.225e-02 2.684e-05 1.872e-05 1.056e-05 / - CHEB/ -1.899e-02 2.964e-05 2.066e-05 1.164e-05 / - -! Reaction index: Chemkin #410; RMG #17039 -! PDep reaction: PDepNetwork #185 -! Flux pairs: 2BF(1), C8H12O(1300); OH_rad(18), OH_rad(18); -OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.128e+01 -8.565e-03 -5.623e-03 -3.011e-03 / - CHEB/ 2.568e+01 -7.422e-03 -5.427e-03 -3.078e-03 / - CHEB/ 2.967e-01 -2.783e-03 -1.935e-03 -1.122e-03 / - CHEB/ 5.485e-02 2.120e-03 1.466e-03 8.146e-04 / - CHEB/ -1.278e-02 3.372e-03 2.314e-03 1.279e-03 / - CHEB/ -8.038e-03 2.132e-03 1.471e-03 8.062e-04 / - -! Reaction index: Chemkin #411; RMG #17040 -! PDep reaction: PDepNetwork #185 -! Flux pairs: 2BF(1), C8H12O(1363); OH_rad(18), OH_rad(18); -OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1363)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.977e+01 -5.306e-04 -3.701e-04 -2.088e-04 / - CHEB/ 3.785e+01 -4.165e-04 -2.904e-04 -1.638e-04 / - CHEB/ 6.419e-01 -1.223e-04 -8.523e-05 -4.803e-05 / - CHEB/ 1.140e-01 -6.515e-06 -4.529e-06 -2.538e-06 / - CHEB/ 2.059e-03 2.497e-05 1.741e-05 9.818e-06 / - CHEB/ -8.863e-03 2.392e-05 1.667e-05 9.395e-06 / - -! Reaction index: Chemkin #412; RMG #17041 -! PDep reaction: PDepNetwork #185 -! Flux pairs: 2BF(1), C8H12O(1339); OH_rad(18), OH_rad(18); -OH_rad(18)+2BF(1)(+M)<=>OH_rad(18)+C8H12O(1339)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.769e+01 -4.842e-04 -3.377e-04 -1.905e-04 / - CHEB/ 5.295e+01 -3.764e-04 -2.625e-04 -1.480e-04 / - CHEB/ 5.630e-01 -1.065e-04 -7.428e-05 -4.186e-05 / - CHEB/ 1.076e-01 -3.400e-06 -2.360e-06 -1.319e-06 / - CHEB/ 8.701e-03 2.274e-05 1.586e-05 8.944e-06 / - CHEB/ -5.061e-03 2.070e-05 1.443e-05 8.136e-06 / - -! Reaction index: Chemkin #413; RMG #113859 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), 2BF_radical_3(8); C6H6O(1445), 2BF_radical_3(8); -C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.108e+00 2.434e-01 -6.426e-02 2.377e-03 / - CHEB/ 1.184e+00 4.364e-01 -1.094e-01 1.320e-03 / - CHEB/ -5.431e-02 3.122e-01 -6.444e-02 -5.685e-03 / - CHEB/ -9.799e-02 1.742e-01 -1.962e-02 -1.002e-02 / - CHEB/ -5.907e-02 7.192e-02 6.255e-03 -8.787e-03 / - CHEB/ -2.620e-02 1.965e-02 1.192e-02 -4.262e-03 / - -! Reaction index: Chemkin #414; RMG #113857 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), 2BF_radical_0(2); C6H6O(1445), 2BF_radical_0(2); -C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.728e+00 -1.116e+00 -5.335e-01 -2.875e-02 / - CHEB/ 7.075e+00 1.280e+00 6.107e-02 -2.269e-02 / - CHEB/ 4.949e-01 5.650e-01 -2.283e-02 -2.230e-02 / - CHEB/ -4.580e-02 3.412e-01 2.677e-02 -1.335e-02 / - CHEB/ -1.197e-01 1.036e-01 3.760e-02 -9.419e-03 / - CHEB/ -7.714e-02 -1.294e-02 2.651e-02 -3.377e-03 / - -! Reaction index: Chemkin #415; RMG #113858 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), 2BF_radical_1(4); C6H6O(1445), 2BF_radical_1(4); -C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.871e+00 -3.784e-01 -3.704e-01 -6.494e-02 / - CHEB/ 7.454e+00 1.025e+00 6.236e-02 8.789e-03 / - CHEB/ 4.355e-01 3.665e-01 -3.549e-02 2.602e-02 / - CHEB/ 1.304e-02 2.499e-01 -8.547e-03 -1.088e-02 / - CHEB/ -1.451e-01 1.162e-01 2.399e-02 -1.919e-02 / - CHEB/ -1.077e-01 8.988e-03 2.318e-02 -1.025e-02 / - -! Reaction index: Chemkin #416; RMG #113856 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), 2BF_radical_2(6); C6H6O(1445), 2BF_radical_2(6); -C2H5(127)+C6H6O(1445)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.729e+00 -3.929e-02 -1.912e-01 -5.037e-02 / - CHEB/ 3.019e+00 4.543e-01 -4.738e-02 2.683e-02 / - CHEB/ 9.617e-02 3.383e-01 -5.617e-02 1.038e-02 / - CHEB/ -7.361e-02 2.505e-01 -2.634e-02 -7.694e-04 / - CHEB/ -9.608e-02 1.250e-01 -1.135e-02 -1.125e-02 / - CHEB/ -5.543e-02 3.886e-02 3.154e-03 -1.343e-02 / - -! Reaction index: Chemkin #417; RMG #8557 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C2H5(127); C8H11O(10), C6H6O(1445); -C8H11O(10)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.307e-01 -2.961e-01 -3.594e-01 -8.083e-02 / - CHEB/ 5.583e+00 8.114e-01 2.986e-02 4.374e-02 / - CHEB/ 2.002e-01 4.310e-01 -3.921e-02 1.004e-02 / - CHEB/ -6.410e-02 2.491e-01 -6.402e-03 -1.211e-02 / - CHEB/ -8.832e-02 8.412e-02 1.094e-02 -2.015e-02 / - CHEB/ -7.261e-02 8.150e-03 2.036e-02 -1.394e-02 / - -! Reaction index: Chemkin #418; RMG #8698 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C2H5(127); C8H11O(12), C6H6O(1445); -C8H11O(12)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.887e-02 -1.019e+00 -4.576e-01 -9.390e-02 / - CHEB/ 6.354e+00 1.632e+00 1.994e-02 1.521e-02 / - CHEB/ 4.021e-01 3.062e-01 3.289e-02 1.635e-02 / - CHEB/ -3.015e-02 1.672e-01 -8.202e-03 3.219e-04 / - CHEB/ -2.034e-01 1.068e-01 9.571e-03 -1.509e-02 / - CHEB/ -1.319e-01 2.784e-02 2.627e-02 -9.745e-03 / - -! Reaction index: Chemkin #419; RMG #8836 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C2H5(127); C8H11O(14), C6H6O(1445); -C8H11O(14)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.188e+00 -1.262e+00 -2.004e-01 -2.701e-02 / - CHEB/ 6.097e+00 1.479e+00 -1.084e-01 1.554e-02 / - CHEB/ 1.064e-01 7.323e-01 -3.385e-02 -3.035e-02 / - CHEB/ -3.639e-01 2.404e-01 2.623e-02 -1.790e-02 / - CHEB/ -2.835e-01 4.599e-02 2.563e-02 4.546e-03 / - CHEB/ -8.474e-02 1.561e-02 8.010e-03 8.125e-03 / - -! Reaction index: Chemkin #420; RMG #9858 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H6O(1445); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+C6H7O(1325)<=>hydroperoxyl(17)+C6H6O(1445) 4.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #421; RMG #9893 -! PDep reaction: PDepNetwork #90 -! Flux pairs: C6H7O(1325), H_rad(19); C6H7O(1325), C6H6O(1445); -C6H7O(1325)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.088e+00 2.743e-01 -9.277e-02 1.479e-02 / - CHEB/ 1.003e+01 3.677e-01 -8.519e-02 -6.855e-03 / - CHEB/ -1.129e-01 2.441e-01 -3.511e-02 -1.180e-02 / - CHEB/ -1.499e-01 1.906e-01 -2.562e-02 -5.413e-03 / - CHEB/ -1.085e-01 1.118e-01 -3.003e-03 -7.043e-03 / - CHEB/ -4.841e-02 3.030e-02 1.598e-02 -6.070e-03 / - -! Reaction index: Chemkin #422; RMG #10060 -! PDep reaction: PDepNetwork #92 -! Flux pairs: C6H7O(1785), H_rad(19); C6H7O(1785), C6H6O(1445); -C6H7O(1785)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.259e+00 2.732e-01 -9.448e-02 1.622e-02 / - CHEB/ 1.107e+01 3.697e-01 -8.993e-02 -4.178e-03 / - CHEB/ 4.816e-03 2.436e-01 -3.673e-02 -1.151e-02 / - CHEB/ -9.561e-02 1.861e-01 -2.426e-02 -6.456e-03 / - CHEB/ -1.357e-01 1.080e-01 -1.683e-03 -7.921e-03 / - CHEB/ -9.201e-02 2.999e-02 1.614e-02 -6.522e-03 / - -! Reaction index: Chemkin #423; RMG #11250 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 6.0 -O2(16)+C6H7O(1786)<=>hydroperoxyl(17)+C6H6O(1445) 4.338000e+13 0.000 22.973 - -! Reaction index: Chemkin #424; RMG #11260 -! PDep reaction: PDepNetwork #99 -! Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(1445); -C6H7O(1786)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.174e+00 1.645e-01 -4.905e-02 3.737e-03 / - CHEB/ 1.525e+01 3.001e-01 -8.706e-02 5.029e-03 / - CHEB/ -5.760e-02 2.236e-01 -5.870e-02 -3.660e-04 / - CHEB/ -8.244e-02 1.307e-01 -2.642e-02 -4.864e-03 / - CHEB/ -4.690e-02 5.769e-02 -4.539e-03 -5.722e-03 / - CHEB/ -1.995e-02 1.889e-02 3.674e-03 -3.905e-03 / - -! Reaction index: Chemkin #425; RMG #113855 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), C8H11O(1433); C6H6O(1445), C8H11O(1433); -C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.988e+00 1.950e-01 -5.601e-02 5.332e-03 / - CHEB/ 2.666e+00 3.546e-01 -1.111e-01 6.146e-03 / - CHEB/ -2.171e-02 2.978e-01 -8.591e-02 -1.655e-03 / - CHEB/ -1.075e-01 2.143e-01 -4.881e-02 -9.924e-03 / - CHEB/ -8.485e-02 1.244e-01 -1.233e-02 -1.463e-02 / - CHEB/ -4.564e-02 5.172e-02 1.113e-02 -1.313e-02 / - -! Reaction index: Chemkin #426; RMG #113863 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), C8H11O(1442); C6H6O(1445), C8H11O(1442); -C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.774e+00 1.358e-01 -7.828e-02 -2.104e-03 / - CHEB/ 3.842e+00 3.328e-01 -1.091e-01 2.849e-03 / - CHEB/ 4.016e-01 2.973e-01 -7.739e-02 2.997e-04 / - CHEB/ -4.277e-02 2.185e-01 -4.515e-02 -7.237e-03 / - CHEB/ -1.314e-01 1.278e-01 -1.371e-02 -1.177e-02 / - CHEB/ -7.811e-02 5.413e-02 7.778e-03 -1.140e-02 / - -! Reaction index: Chemkin #427; RMG #14438 -! PDep reaction: PDepNetwork #103 -! Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); -O2(16)+C6H7O(1786)(+M)<=>hydroperoxyl(17)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.466e+00 -9.075e-01 -2.571e-01 6.465e-04 / - CHEB/ 3.879e+00 6.555e-01 6.219e-02 -6.846e-02 / - CHEB/ 2.449e-01 9.092e-02 8.398e-02 7.895e-03 / - CHEB/ 9.202e-02 4.427e-02 2.485e-02 1.214e-02 / - CHEB/ 1.701e-02 1.397e-02 9.902e-03 5.156e-03 / - CHEB/ -1.206e-02 -1.143e-02 1.181e-03 4.302e-03 / - -! Reaction index: Chemkin #428; RMG #30975 -! PDep reaction: PDepNetwork #317 -! Flux pairs: hydroperoxyl(17), C6H7O3(1959); C6H6O(1445), C6H7O3(1959); -hydroperoxyl(17)+C6H6O(1445)(+M)<=>C6H7O3(1959)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.896e+00 1.038e+00 -2.555e-01 7.118e-03 / - CHEB/ 2.937e+00 6.648e-01 4.890e-02 -7.007e-02 / - CHEB/ 2.461e-02 1.257e-01 8.507e-02 -8.314e-05 / - CHEB/ -4.961e-02 5.486e-02 2.927e-02 1.075e-02 / - CHEB/ -3.568e-02 1.188e-02 1.184e-02 6.504e-03 / - CHEB/ -4.427e-03 -1.467e-02 1.937e-03 5.429e-03 / - -! Reaction index: Chemkin #429; RMG #113876 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C5H5O(1326); C2H5(127), C3H6(177); -C2H5(127)+C6H6O(1445)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.491e+00 -2.241e+00 -3.549e-01 -6.477e-02 / - CHEB/ 8.656e+00 1.095e+00 5.984e-02 1.359e-02 / - CHEB/ 5.965e-01 3.672e-01 -4.186e-02 1.343e-02 / - CHEB/ 1.230e-01 2.325e-01 6.681e-03 -2.187e-02 / - CHEB/ -3.020e-02 8.933e-02 4.130e-02 -1.859e-02 / - CHEB/ -5.555e-02 -1.020e-02 2.904e-02 -4.551e-03 / - -! Reaction index: Chemkin #430; RMG #17096 -! PDep reaction: PDepNetwork #189 -! Flux pairs: C6H7O(1912), H_rad(19); C6H7O(1912), C6H6O(1445); -C6H7O(1912)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.560e+00 2.806e-01 -7.475e-02 3.447e-03 / - CHEB/ 6.262e+00 4.960e-01 -1.237e-01 1.899e-03 / - CHEB/ 2.223e-01 3.276e-01 -6.410e-02 -8.806e-03 / - CHEB/ -2.268e-01 1.470e-01 -9.130e-03 -1.347e-02 / - CHEB/ -1.265e-01 3.246e-02 1.464e-02 -9.368e-03 / - CHEB/ -1.220e-02 -6.153e-03 1.310e-02 -2.907e-03 / - -! Reaction index: Chemkin #431; RMG #6273 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), CHCHO(145); 2BF(1), C#CCCCC(1348); -2BF(1)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.717e+01 7.439e-01 -1.429e-01 1.000e-02 / - CHEB/ 3.352e+01 7.629e-01 -2.715e-02 -2.780e-02 / - CHEB/ -4.246e-01 3.937e-01 2.682e-02 -2.025e-02 / - CHEB/ -2.306e-01 5.252e-02 5.430e-02 -4.491e-03 / - CHEB/ -5.457e-02 -5.499e-02 2.568e-02 8.159e-03 / - CHEB/ 1.245e-02 -5.090e-02 -1.497e-03 9.070e-03 / - -! Reaction index: Chemkin #432; RMG #9067 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C#CCCCC(1348); NC3H7(175), CHCHO(145); -NC3H7(175)+C5H5O(1326)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.193e+00 -3.510e-01 -1.484e-01 -2.353e-02 / - CHEB/ 1.125e+01 4.643e-01 1.829e-01 1.859e-02 / - CHEB/ -1.337e-01 -7.441e-02 -7.304e-03 1.654e-02 / - CHEB/ -9.012e-02 -5.864e-02 -3.365e-02 -9.988e-03 / - CHEB/ -3.113e-02 9.061e-03 -1.140e-03 -5.152e-03 / - CHEB/ -7.765e-03 1.166e-02 7.057e-03 2.313e-03 / - -! Reaction index: Chemkin #433; RMG #9365 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), CHCHO(145); C8H12O(1334), C#CCCCC(1348); -C8H12O(1334)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.413e+01 8.540e-01 -1.665e-01 1.907e-02 / - CHEB/ 1.923e+01 9.198e-01 -1.064e-02 -5.177e-02 / - CHEB/ -4.658e-01 2.259e-01 9.379e-02 -1.706e-02 / - CHEB/ -1.819e-01 -4.929e-02 4.790e-02 1.766e-02 / - CHEB/ -6.047e-02 -4.970e-02 -4.663e-03 1.436e-02 / - CHEB/ -3.540e-02 1.845e-03 -1.268e-02 -6.602e-04 / - -! Reaction index: Chemkin #434; RMG #9533 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), CHCHO(145); C8H12O(1300), C#CCCCC(1348); -C8H12O(1300)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.265e+00 2.000e+00 -4.711e-05 6.390e-06 / - CHEB/ 9.112e+00 1.643e-04 1.482e-05 -2.472e-05 / - CHEB/ -5.772e-02 7.169e-05 5.017e-05 1.691e-05 / - CHEB/ -1.541e-02 -3.267e-05 -2.213e-06 1.051e-05 / - CHEB/ -5.561e-03 -3.147e-05 -2.128e-05 -8.639e-06 / - CHEB/ -1.992e-03 -1.980e-06 -5.549e-06 -6.019e-06 / - -! Reaction index: Chemkin #435; RMG #10824 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), CHCHO(145); C8H12O(1732), C#CCCCC(1348); -C8H12O(1732)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.735e-01 1.174e+00 -1.866e-01 9.047e-03 / - CHEB/ 4.884e+00 8.838e-01 1.082e-01 -5.597e-02 / - CHEB/ 3.449e-01 1.217e-02 8.682e-02 2.138e-02 / - CHEB/ -5.285e-02 -1.182e-01 -1.884e-02 2.007e-02 / - CHEB/ -1.433e-02 -2.373e-02 -2.741e-02 -6.129e-03 / - CHEB/ 1.314e-02 2.242e-02 3.155e-04 -7.558e-03 / - -! Reaction index: Chemkin #436; RMG #11483 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), CHCHO(145); C8H12O(1825), C#CCCCC(1348); -C8H12O(1825)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.479e+01 6.445e-01 -3.891e-01 -2.181e-02 / - CHEB/ 1.926e+01 1.338e+00 2.451e-01 -6.157e-02 / - CHEB/ -3.596e-02 3.118e-02 1.146e-01 3.925e-02 / - CHEB/ -2.220e-01 -1.156e-01 -1.021e-02 2.446e-02 / - CHEB/ -1.599e-01 4.061e-04 -1.499e-02 -1.650e-03 / - CHEB/ -8.105e-02 3.316e-02 5.369e-03 -4.115e-03 / - -! Reaction index: Chemkin #437; RMG #12163 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), CHCHO(145); C8H12O(1354), C#CCCCC(1348); -C8H12O(1354)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.295e+01 9.303e-01 -2.888e-01 2.594e-03 / - CHEB/ 1.364e+01 1.099e+00 1.687e-01 -8.778e-02 / - CHEB/ -5.722e-02 2.914e-02 1.265e-01 6.226e-02 / - CHEB/ -2.098e-01 -1.325e-01 -3.068e-02 1.387e-02 / - CHEB/ -6.164e-02 -4.077e-03 -1.969e-02 -7.566e-03 / - CHEB/ -2.263e-03 3.499e-02 1.000e-02 -1.549e-03 / - -! Reaction index: Chemkin #438; RMG #14844 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), CHCHO(145); C8H12O(1339), C#CCCCC(1348); -C8H12O(1339)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.788e+01 3.507e-01 -9.546e-02 1.788e-02 / - CHEB/ 2.694e+01 5.510e-01 -1.140e-01 6.579e-03 / - CHEB/ -1.374e-01 3.117e-01 -1.504e-02 -1.892e-02 / - CHEB/ -1.635e-01 1.426e-01 2.935e-02 -1.901e-02 / - CHEB/ -1.342e-01 6.962e-02 2.457e-02 -6.481e-03 / - CHEB/ -9.153e-02 4.335e-02 8.523e-03 1.787e-03 / - -! Reaction index: Chemkin #439; RMG #16704 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), CHCHO(145); C8H12O(1363), C#CCCCC(1348); -C8H12O(1363)(+M)<=>CHCHO(145)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.444e+01 2.406e-01 -7.899e-02 1.391e-02 / - CHEB/ 2.498e+01 4.103e-01 -1.217e-01 1.518e-02 / - CHEB/ 3.331e-02 2.623e-01 -5.322e-02 -4.628e-03 / - CHEB/ -7.296e-02 1.286e-01 -1.408e-03 -1.424e-02 / - CHEB/ -6.933e-02 5.388e-02 1.591e-02 -1.122e-02 / - CHEB/ -4.317e-02 2.752e-02 1.124e-02 -3.835e-03 / - -! Reaction index: Chemkin #440; RMG #3434 -! Library reaction: NOx2018 -! Flux pairs: CHCHO(145), CH2CO(107); H_rad(19), H_rad(19); -H_rad(19)+CHCHO(145)<=>H_rad(19)+CH2CO(107) 1.000000e+14 0.000 0.000 - -! Reaction index: Chemkin #441; RMG #17258 -! PDep reaction: PDepNetwork #190 -! Flux pairs: CHCHO(145), CH2CO(107); -CHCHO(145)(+M)<=>CH2CO(107)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.145e+00 1.858e+00 -8.541e-02 -3.492e-02 / - CHEB/ 1.309e+00 1.074e-01 5.972e-02 2.176e-02 / - CHEB/ -5.688e-02 6.122e-04 6.715e-04 1.806e-03 / - CHEB/ -2.009e-02 3.067e-03 5.437e-04 1.993e-04 / - CHEB/ -3.117e-02 4.750e-03 1.761e-03 6.834e-04 / - CHEB/ -3.187e-02 3.205e-03 1.199e-03 5.840e-04 / - -! Reaction index: Chemkin #442; RMG #469 -! Library reaction: CurranPentane -! Flux pairs: hcch(101), CH2CO(107); hydroperoxyl(17), OH_rad(18); -hydroperoxyl(17)+hcch(101)<=>OH_rad(18)+CH2CO(107) 6.030000e+09 0.000 7.949 - -! Reaction index: Chemkin #443; RMG #472 -! Library reaction: CurranPentane -! Flux pairs: hcch(101), CH2CO(107); OH_rad(18), H_rad(19); -OH_rad(18)+hcch(101)<=>H_rad(19)+CH2CO(107) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 1.578e+03 2.560 -0.845 / - PLOG/ 0.025000 1.518e+04 2.280 -0.292 / - PLOG/ 0.100000 3.017e+05 1.920 0.598 / - PLOG/ 1.000000 7.528e+06 1.550 2.106 / - PLOG/ 10.000000 5.101e+06 1.650 3.400 / - PLOG/ 100.000000 1.457e+04 2.450 4.477 / - -! Reaction index: Chemkin #444; RMG #1272 -! Library reaction: CurranPentane -! Flux pairs: P3-2(60), hcch(101); P3-2(60), CH2CO(107); -P3-2(60)<=>hcch(101)+CH2CO(107) 5.010000e+14 0.000 77.500 - -! Reaction index: Chemkin #445; RMG #3344 -! Library reaction: NOx2018 -hydroperoxyl(17)+hcch(101)<=>OH_rad(18)+CHCHO(145) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 5.500e+09 0.910 18.500 / - PLOG/ 0.100000 5.900e+09 0.900 18.550 / - PLOG/ 0.316000 6.800e+09 0.880 18.640 / - PLOG/ 1.000000 1.600e+10 0.770 19.040 / - PLOG/ 3.160000 3.500e+09 0.990 18.810 / - PLOG/ 10.000000 5.400e+10 0.610 20.740 / - PLOG/ 31.600000 3.700e+08 1.230 15.960 / - PLOG/ 100.000000 1.500e+11 0.480 17.730 / -DUPLICATE -! Reaction index: Chemkin #446; RMG #3344 -! Library reaction: NOx2018 -hydroperoxyl(17)+hcch(101)<=>OH_rad(18)+CHCHO(145) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 2.400e+07 1.540 14.690 / - PLOG/ 0.100000 2.500e+07 1.540 14.700 / - PLOG/ 0.316000 2.600e+07 1.540 14.730 / - PLOG/ 1.000000 2.500e+07 1.560 14.790 / - PLOG/ 3.160000 1.500e+08 1.320 15.090 / - PLOG/ 10.000000 1.600e+08 1.360 15.420 / - PLOG/ 31.600000 1.700e+07 1.590 15.910 / - PLOG/ 100.000000 7.200e+06 1.730 16.020 / -DUPLICATE - - -! Reaction index: Chemkin #447; RMG #12975 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), hcch(101); PB8(20), C6H11O(2185); -PB8(20)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.073e+01 -1.785e-01 -4.101e-01 -3.760e-02 / - CHEB/ 1.736e+01 1.385e+00 1.398e-01 2.495e-03 / - CHEB/ -2.064e-01 3.968e-01 3.451e-02 -1.888e-02 / - CHEB/ -2.911e-01 1.296e-01 5.405e-02 -4.339e-03 / - CHEB/ -2.195e-01 4.102e-02 4.251e-02 7.738e-03 / - CHEB/ -1.254e-01 -7.254e-03 1.420e-02 7.210e-03 / - -! Reaction index: Chemkin #448; RMG #13002 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), hcch(101); PB9(21), C6H11O(2185); -PB9(21)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.192e+00 3.960e-01 -2.072e-01 -2.437e-02 / - CHEB/ 1.198e+01 1.010e+00 3.986e-02 1.626e-02 / - CHEB/ -5.840e-01 3.918e-01 1.527e-02 -2.599e-02 / - CHEB/ -4.380e-01 1.503e-01 5.117e-02 -1.037e-02 / - CHEB/ -2.729e-01 2.344e-02 4.123e-02 8.163e-03 / - CHEB/ -1.161e-01 -2.764e-02 1.282e-02 9.134e-03 / - -! Reaction index: Chemkin #449; RMG #13029 -! PDep reaction: PDepNetwork #114 -! Flux pairs: 2BF(1), C6H11O(2185); H_rad(19), hcch(101); -H_rad(19)+2BF(1)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.939e+00 -1.425e+00 -1.993e-01 -1.756e-02 / - CHEB/ 7.254e+00 1.118e+00 6.283e-02 7.773e-03 / - CHEB/ -2.790e-01 3.325e-01 4.867e-02 -2.715e-02 / - CHEB/ -2.329e-01 5.057e-02 6.364e-02 3.092e-03 / - CHEB/ -9.113e-02 -4.477e-02 2.734e-02 1.799e-02 / - CHEB/ -2.691e-02 -4.807e-02 -5.921e-03 9.269e-03 / - -! Reaction index: Chemkin #450; RMG #13053 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), hcch(101); C8H13O(1572), C6H11O(2185); -C8H13O(1572)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.334e+00 6.793e-01 -9.242e-02 1.771e-02 / - CHEB/ 7.246e+00 8.391e-01 -7.326e-02 -2.387e-02 / - CHEB/ -5.926e-01 4.407e-01 5.926e-02 -2.741e-02 / - CHEB/ -3.158e-01 1.009e-01 6.259e-02 -4.677e-04 / - CHEB/ -1.208e-01 -2.733e-02 2.928e-02 1.057e-02 / - CHEB/ -3.195e-02 -4.373e-02 3.665e-03 9.623e-03 / - -! Reaction index: Chemkin #451; RMG #18037 -! PDep reaction: PDepNetwork #207 -! Flux pairs: C6H11O(2185), CH2CO(107); C6H11O(2185), PC4H9(264); -C6H11O(2185)(+M)<=>CH2CO(107)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.692e+00 4.181e-01 -1.701e-01 3.849e-02 / - CHEB/ 1.476e+01 4.454e-01 -1.169e-01 -1.081e-02 / - CHEB/ -2.039e-01 1.885e-01 -4.514e-03 -3.051e-02 / - CHEB/ -1.381e-01 1.223e-01 2.000e-03 -1.718e-02 / - CHEB/ -9.470e-02 9.230e-02 -2.332e-03 -8.866e-03 / - CHEB/ -5.272e-02 4.716e-02 4.811e-03 -5.827e-03 / - -! Reaction index: Chemkin #452; RMG #18220 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+2BF_radical_2(6)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #453; RMG #18222 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+2BF_radical_2(6)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #454; RMG #18226 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+2BF_radical_1(4)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #455; RMG #18228 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+2BF_radical_1(4)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #456; RMG #18232 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+2BF_radical_3(8)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #457; RMG #18234 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+2BF_radical_3(8)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #458; RMG #18238 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+2BF_radical_0(2)<=>C6H6O(1445)+2BF(1) 3.941700e+12 -0.039 0.000 - -! Reaction index: Chemkin #459; RMG #18240 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+2BF_radical_0(2)<=>C6H6O(1445)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #460; RMG #18244 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+C8H11O(10)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #461; RMG #18246 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+C8H11O(10)<=>C6H6O(1445)+2BF(1) 1.225854e+27 -4.376 2.851 - -! Reaction index: Chemkin #462; RMG #18250 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+C8H11O(12)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #463; RMG #18252 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+C8H11O(12)<=>C6H6O(1445)+2BF(1) 1.225854e+27 -4.376 2.833 - -! Reaction index: Chemkin #464; RMG #18256 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+C8H11O(14)<=>C6H6O(1445)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #465; RMG #18258 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+C8H11O(14)<=>C6H6O(1445)+2BF(1) 1.225854e+27 -4.376 2.896 - -! Reaction index: Chemkin #466; RMG #18671 -! PDep reaction: PDepNetwork #211 -! Flux pairs: CdCCdCCJdO(406), C5H5O(1326); -CdCCdCCJdO(406)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.746e+00 -1.053e+00 -3.048e-01 4.362e-02 / - CHEB/ 1.320e+01 1.314e+00 -3.256e-01 -8.066e-03 / - CHEB/ -1.247e-01 5.704e-01 -5.395e-02 -4.589e-02 / - CHEB/ -1.255e-02 1.497e-01 3.159e-02 -2.130e-02 / - CHEB/ 3.031e-02 1.113e-02 2.121e-02 2.267e-03 / - CHEB/ 4.939e-04 -8.183e-03 2.199e-03 6.418e-03 / - -! Reaction index: Chemkin #467; RMG #12524 -! PDep reaction: PDepNetwork #119 -! Flux pairs: C5H5O(1347), CdCCdCCJdO(406); -C5H5O(1347)(+M)<=>CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.469e-01 6.217e-01 -1.179e-01 4.788e-02 / - CHEB/ 7.613e+00 4.140e-01 -1.788e-01 2.214e-02 / - CHEB/ -2.300e-01 2.269e-01 -2.810e-02 -8.040e-03 / - CHEB/ -2.022e-01 1.321e-01 3.555e-03 -5.344e-03 / - CHEB/ -1.118e-01 6.890e-02 2.244e-03 -9.895e-03 / - CHEB/ -3.899e-02 2.735e-02 4.575e-03 -7.183e-03 / - -! Reaction index: Chemkin #468; RMG #14535 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), CdCCdCCJdO(406); -2BF(1)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.659e+01 -1.412e+00 -2.317e-01 4.709e-03 / - CHEB/ 3.135e+01 1.081e+00 -3.067e-01 -2.186e-02 / - CHEB/ 3.952e-01 7.624e-01 -5.934e-03 -5.133e-02 / - CHEB/ -4.747e-01 2.920e-01 1.507e-01 -1.539e-02 / - CHEB/ -2.449e-01 -4.432e-02 8.480e-02 3.276e-02 / - CHEB/ 9.072e-03 -8.422e-02 -3.350e-02 2.252e-02 / - -! Reaction index: Chemkin #469; RMG #14566 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), CdCCdCCJdO(406); NC3H7(175), NC3H7(175); -NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.114e+00 -2.475e+00 -1.806e-01 1.882e-02 / - CHEB/ 8.588e+00 1.583e+00 -2.697e-02 -1.392e-02 / - CHEB/ 2.612e-02 2.177e-01 3.960e-02 3.806e-03 / - CHEB/ -3.485e-01 7.264e-03 -2.481e-02 -1.018e-02 / - CHEB/ -1.251e-01 8.883e-02 3.568e-03 -2.002e-02 / - CHEB/ -2.292e-02 7.313e-02 2.664e-02 -3.110e-03 / - -! Reaction index: Chemkin #470; RMG #14600 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), CdCCdCCJdO(406); -C8H12O(1334)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.333e+01 -9.797e-01 -2.103e-01 -6.394e-03 / - CHEB/ 1.743e+01 1.541e+00 -2.065e-01 -2.080e-02 / - CHEB/ 4.658e-01 5.928e-01 9.018e-02 -1.050e-02 / - CHEB/ -4.058e-01 5.161e-03 1.098e-01 8.647e-03 / - CHEB/ -2.063e-01 -5.069e-02 -7.544e-03 3.407e-03 / - CHEB/ -8.709e-03 6.582e-02 -3.166e-02 -8.323e-03 / - -! Reaction index: Chemkin #471; RMG #14634 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), CdCCdCCJdO(406); -C8H12O(1300)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.710e+00 3.511e-01 -7.678e-02 9.817e-03 / - CHEB/ 5.649e+00 5.984e-01 -1.095e-01 6.449e-03 / - CHEB/ 3.092e-01 3.759e-01 -2.589e-02 -1.376e-02 / - CHEB/ -2.578e-01 1.782e-01 2.785e-02 -1.860e-02 / - CHEB/ -1.519e-01 7.053e-02 3.325e-02 -8.934e-03 / - CHEB/ -4.052e-02 3.102e-02 1.605e-02 1.257e-03 / - -! Reaction index: Chemkin #472; RMG #14668 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), CdCCdCCJdO(406); -C8H12O(1732)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.022e+00 4.770e-02 -2.875e-01 -2.897e-02 / - CHEB/ 3.108e+00 1.169e+00 5.116e-02 4.902e-03 / - CHEB/ 2.556e-01 3.272e-01 1.011e-02 -2.848e-03 / - CHEB/ -2.824e-01 1.021e-01 4.020e-02 -2.213e-02 / - CHEB/ -1.567e-01 4.982e-02 4.319e-02 -2.687e-03 / - CHEB/ -4.336e-02 2.369e-02 1.315e-02 9.225e-03 / - -! Reaction index: Chemkin #473; RMG #14702 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), CdCCdCCJdO(406); -C8H12O(1825)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.900e+00 -9.218e-01 -2.938e-01 -1.453e-02 / - CHEB/ 1.315e+01 1.405e+00 -2.774e-02 -1.513e-02 / - CHEB/ 3.324e-02 3.580e-01 7.145e-02 4.372e-04 / - CHEB/ -2.861e-01 8.450e-02 2.337e-02 1.482e-02 / - CHEB/ -1.956e-01 7.291e-02 -2.401e-03 -3.424e-03 / - CHEB/ -8.533e-02 5.744e-02 6.034e-03 -7.892e-03 / - -! Reaction index: Chemkin #474; RMG #14735 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), CdCCdCCJdO(406); -C8H12O(1354)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.108e+00 3.256e-01 -7.269e-02 9.848e-03 / - CHEB/ 7.769e+00 5.606e-01 -1.068e-01 7.923e-03 / - CHEB/ 2.401e-01 3.628e-01 -3.143e-02 -1.115e-02 / - CHEB/ -2.512e-01 1.812e-01 2.044e-02 -1.740e-02 / - CHEB/ -1.486e-01 7.671e-02 2.963e-02 -9.854e-03 / - CHEB/ -3.832e-02 3.483e-02 1.617e-02 -2.335e-04 / - -! Reaction index: Chemkin #475; RMG #14786 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), CdCCdCCJdO(406); -C8H12O(1339)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.074e+01 1.759e-01 -5.106e-02 9.763e-03 / - CHEB/ 1.938e+01 3.151e-01 -8.412e-02 1.299e-02 / - CHEB/ -2.525e-01 2.314e-01 -4.610e-02 6.790e-04 / - CHEB/ -1.633e-01 1.454e-01 -1.277e-02 -7.404e-03 / - CHEB/ -1.061e-01 8.392e-02 3.602e-03 -7.932e-03 / - CHEB/ -6.940e-02 4.837e-02 6.392e-03 -4.298e-03 / - -! Reaction index: Chemkin #476; RMG #15158 -! PDep reaction: PDepNetwork #127 -! Flux pairs: C5H5O(2020), CdCCdCCJdO(406); -C5H5O(2020)(+M)<=>CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.046e+00 6.444e-01 -1.715e-01 2.606e-02 / - CHEB/ 6.185e+00 8.455e-01 -1.969e-01 -5.725e-03 / - CHEB/ -4.007e-01 3.490e-01 -3.672e-02 -2.991e-02 / - CHEB/ -1.103e-01 9.733e-02 1.012e-02 -1.560e-02 / - CHEB/ -5.592e-02 3.497e-02 8.997e-03 -1.586e-03 / - CHEB/ -5.451e-02 2.461e-02 4.059e-03 2.219e-03 / - -! Reaction index: Chemkin #477; RMG #16930 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), CdCCdCCJdO(406); -C8H12O(1363)(+M)<=>NC3H7(175)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.848e+01 -1.532e+00 -1.218e-01 2.171e-02 / - CHEB/ 2.122e+01 8.009e-01 -1.850e-01 2.543e-02 / - CHEB/ 4.222e-01 5.071e-01 -6.870e-02 -5.246e-03 / - CHEB/ -2.530e-01 2.391e-01 1.507e-02 -1.866e-02 / - CHEB/ -1.639e-01 8.978e-02 3.510e-02 -1.185e-02 / - CHEB/ -4.575e-02 3.761e-02 1.897e-02 -4.861e-04 / - -! Reaction index: Chemkin #478; RMG #17601 -! PDep reaction: PDepNetwork #183 -! Flux pairs: OH_rad(18), C8H13O2(2658); 2BF(1), C8H13O2(2658); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2658)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.271e+01 3.637e-01 -6.527e-02 -1.047e-03 / - CHEB/ -3.936e-01 6.175e-01 -9.588e-02 -7.238e-03 / - CHEB/ -3.584e-01 3.866e-01 -3.291e-02 -1.229e-02 / - CHEB/ -2.152e-01 1.865e-01 6.079e-03 -9.478e-03 / - CHEB/ -1.106e-01 7.295e-02 1.473e-02 -3.696e-03 / - CHEB/ -5.138e-02 2.178e-02 1.135e-02 -4.475e-04 / - -! Reaction index: Chemkin #479; RMG #383 -! Library reaction: CurranPentane -! Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CH2CO(107); -CH2CHO(73)(+M)<=>H_rad(19)+CH2CO(107)(+M) 1.430e+15 -0.150 45.600 - - LOW/ 6.000e+29 -3.800 43.424 / - TROE/ 9.850e-01 393 9.8e+09 5e+09 / - -! Reaction index: Chemkin #480; RMG #386 -! Library reaction: CurranPentane -! Flux pairs: CH2CHO(73), CH2CO(107); O2(16), hydroperoxyl(17); -O2(16)+CH2CHO(73)<=>hydroperoxyl(17)+CH2CO(107) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 1.880e+05 2.370 23.730 / - PLOG/ 0.100000 1.880e+05 2.370 27.370 / - PLOG/ 1.000000 2.510e+05 2.330 23.800 / - PLOG/ 10.000000 7.050e+07 1.630 25.290 / - -! Reaction index: Chemkin #481; RMG #13481 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), CH2CHO(73); PB10(22), C#CCCCC(1348); -PB10(22)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.516e+00 4.259e-01 -4.034e-01 -2.408e-02 / - CHEB/ 1.493e+01 9.573e-01 9.571e-02 -3.665e-02 / - CHEB/ -6.248e-01 3.825e-01 1.286e-01 -1.247e-02 / - CHEB/ -4.269e-01 1.243e-01 7.020e-02 1.106e-02 / - CHEB/ -1.763e-01 -2.424e-03 2.110e-02 1.302e-02 / - CHEB/ -4.810e-02 -3.270e-02 -4.654e-04 7.244e-03 / - -! Reaction index: Chemkin #482; RMG #15879 -! PDep reaction: PDepNetwork #116 -! Flux pairs: 2BF(1), C#CCCCC(1348); H_rad(19), CH2CHO(73); -H_rad(19)+2BF(1)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.223e+00 -1.414e+00 -3.720e-01 -2.528e-02 / - CHEB/ 9.572e+00 1.022e+00 1.316e-01 -3.363e-02 / - CHEB/ -6.296e-02 3.241e-01 1.394e-01 -9.427e-04 / - CHEB/ -1.533e-01 6.800e-02 6.424e-02 2.040e-02 / - CHEB/ -1.103e-01 -2.739e-02 8.706e-03 1.473e-02 / - CHEB/ -5.696e-02 -3.781e-02 -1.036e-02 4.508e-03 / - -! Reaction index: Chemkin #483; RMG #15905 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), CH2CHO(73); C8H13O(1583), C#CCCCC(1348); -C8H13O(1583)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.399e+00 8.786e-01 -2.019e-01 2.710e-02 / - CHEB/ 8.701e+00 7.687e-01 5.005e-03 -5.987e-02 / - CHEB/ -3.664e-01 2.476e-01 8.483e-02 -2.011e-02 / - CHEB/ -2.250e-01 6.010e-02 5.154e-02 1.079e-02 / - CHEB/ -1.134e-01 9.551e-04 2.079e-02 1.351e-02 / - CHEB/ -4.977e-02 -1.269e-02 4.009e-03 7.744e-03 / - -! Reaction index: Chemkin #484; RMG #18991 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); CHCHO(145), CH2CHO(73); -! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] -! Euclidian distance = 1.0 -! family: H_Abstraction -hydroperoxyl(17)+CHCHO(145)<=>O2(16)+CH2CHO(73) 4.949747e+10 0.000 -1.637 - -! Reaction index: Chemkin #485; RMG #18993 -! PDep reaction: PDepNetwork #216 -! Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CHCHO(145); -CH2CHO(73)(+M)<=>H_rad(19)+CHCHO(145)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.277e+01 1.171e+00 -2.514e-01 1.069e-02 / - CHEB/ 2.616e+01 4.727e-01 5.759e-02 -6.164e-02 / - CHEB/ -2.428e-01 1.388e-01 5.713e-02 -3.347e-03 / - CHEB/ -1.186e-01 3.050e-02 2.423e-02 8.522e-03 / - CHEB/ -4.286e-02 -1.247e-03 5.840e-03 5.780e-03 / - CHEB/ -9.972e-03 -6.762e-03 -8.204e-04 2.096e-03 / - -! Reaction index: Chemkin #486; RMG #1 -! Library reaction: primaryH2O2 -! Flux pairs: H_rad(19), H2(23); H_rad(19), H2(23); -H_rad(19)+H_rad(19)+M<=>H2(23)+M 7.000e+17 -1.000 0.000 -N2/0.00/ H_rad(19)/0.00/ H2(23)/0.00/ O2(16)/0.00/ H2O(27)/14.30/ - -! Reaction index: Chemkin #487; RMG #2 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), O2(16); H_rad(19), H2(23); H_rad(19), H2(23); -O2(16)+H_rad(19)+H_rad(19)<=>O2(16)+H2(23) 8.800000e+22 -1.835 0.800 - -! Reaction index: Chemkin #488; RMG #5 -! Library reaction: primaryH2O2 -! Flux pairs: H2(23), H2(23); H_rad(19), H2(23); H_rad(19), H2(23); -H_rad(19)+H_rad(19)+H2(23)<=>H2(23)+H2(23) 1.000000e+17 -0.600 0.000 - -! Reaction index: Chemkin #489; RMG #6 -! Library reaction: primaryH2O2 -! Flux pairs: N2, N2; H_rad(19), H2(23); H_rad(19), H2(23); -N2+H_rad(19)+H_rad(19)<=>N2+H2(23) 5.400000e+18 -1.300 0.000 - -! Reaction index: Chemkin #490; RMG #7 -! Library reaction: primaryH2O2 -! Flux pairs: H_rad(19), H2(23); H_rad(19), H_rad(19); H_rad(19), H_rad(19); -H_rad(19)+H_rad(19)+H_rad(19)<=>H_rad(19)+H2(23) 3.200000e+15 0.000 0.000 - -! Reaction index: Chemkin #491; RMG #32 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), hydroperoxyl(17); H2(23), H_rad(19); -O2(16)+H2(23)<=>H_rad(19)+hydroperoxyl(17) 7.400000e+05 2.430 53.500 - -! Reaction index: Chemkin #492; RMG #45 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), OH_rad(18); H2(23), OH_rad(18); -O2(16)+H2(23)<=>OH_rad(18)+OH_rad(18) 2.040000e+12 0.440 69.155 - -! Reaction index: Chemkin #493; RMG #47 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), hydroperoxyl(17); H2(23), hydroperoxyl(17); O2(16), hydroperoxyl(17); -O2(16)+O2(16)+H2(23)<=>hydroperoxyl(17)+hydroperoxyl(17) 2.000000e+17 0.000 25.830 - -! Reaction index: Chemkin #494; RMG #51 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_0(2) 5.161410e+06 2.427 10.038 - -! Reaction index: Chemkin #495; RMG #53 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_1(4) 3.148550e+06 2.326 7.471 - -! Reaction index: Chemkin #496; RMG #54 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_2(6) 1.896380e+06 2.379 8.019 - -! Reaction index: Chemkin #497; RMG #56 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_3(8); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+2BF_radical_3(8) 5.778960e+05 2.329 4.736 - -! Reaction index: Chemkin #498; RMG #57 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), C8H11O(10); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+C8H11O(10) 1.660970e+09 1.752 21.928 - -! Reaction index: Chemkin #499; RMG #59 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), C8H11O(12); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+C8H11O(12) 1.353390e+09 1.754 21.961 - -! Reaction index: Chemkin #500; RMG #61 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), C8H11O(14); H_rad(19), H2(23); -H_rad(19)+2BF(1)<=>H2(23)+C8H11O(14) 9.872380e+08 1.833 22.200 - -! Reaction index: Chemkin #501; RMG #249 -! Library reaction: CurranPentane -! Flux pairs: R1_44(40), CH2O(86); OH_rad(18), H2(23); -OH_rad(18)+R1_44(40)<=>H2(23)+CH2O(86) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 3.502e+05 1.441 -3.244 / - PLOG/ 0.100000 8.854e+05 1.327 -2.975 / - PLOG/ 1.000000 1.650e+07 0.973 -2.010 / - PLOG/ 10.000000 5.374e+09 0.287 0.280 / - PLOG/ 100.000000 9.494e+18 -2.199 9.769 / - -! Reaction index: Chemkin #502; RMG #321 -! Library reaction: CurranPentane -! Flux pairs: C2H5(127), C2H4(103); H_rad(19), H2(23); -H_rad(19)+C2H5(127)<=>H2(23)+C2H4(103) 2.000000e+12 0.000 0.000 - -! Reaction index: Chemkin #503; RMG #1035 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2(23), H_rad(19); -H2(23)+NC3H7O2(178)<=>H_rad(19)+NC3H7O2H(179) 3.010000e+13 0.000 26.030 - -! Reaction index: Chemkin #504; RMG #3270 -! Library reaction: FFCM1(-) -! Flux pairs: CH2CHO(73), CH2CO(107); H_rad(19), H2(23); -H_rad(19)+CH2CHO(73)<=>H2(23)+CH2CO(107) 1.100000e+13 0.000 0.000 - -! Reaction index: Chemkin #505; RMG #4310 -! Library reaction: JetSurF2.0 -! Flux pairs: IC3H7(176), C3H6(177); H_rad(19), H2(23); -H_rad(19)+IC3H7(176)<=>H2(23)+C3H6(177) 3.200000e+12 0.000 0.000 - -! Reaction index: Chemkin #506; RMG #4315 -! Library reaction: JetSurF2.0 -! Flux pairs: NC3H7(175), C3H6(177); H_rad(19), H2(23); -H_rad(19)+NC3H7(175)<=>H2(23)+C3H6(177) 1.800000e+12 0.000 0.000 - -! Reaction index: Chemkin #507; RMG #187 -! Library reaction: CurranPentane -! Flux pairs: H2(23), CH2O(86); CO(108), CH2O(86); -H2(23)+CO(108)(+M)<=>CH2O(86)(+M) 4.300e+07 1.500 79.600 -P1_44(41)/2.00/ H2O(27)/6.00/ H2(23)/2.00/ CO(108)/1.50/ - LOW/ 5.070e+27 -3.420 84.348 / - TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / - -! Reaction index: Chemkin #508; RMG #384 -! Library reaction: CurranPentane -! Flux pairs: CH2CHO(73), CO(108); CH2CHO(73), R1_44(40); -CH2CHO(73)(+M)<=>CO(108)+R1_44(40)(+M) 2.930e+12 0.290 40.300 - - LOW/ 9.520e+33 -5.070 41.300 / - TROE/ 7.130e-17 1.15e+03 4.99e+09 1.79e+09 / - -! Reaction index: Chemkin #509; RMG #387 -! Library reaction: CurranPentane -! Flux pairs: CH2CHO(73), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); -O2(16)+CH2CHO(73)=>OH_rad(18)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 2.680e+17 -1.840 6.530 / - PLOG/ 0.100000 1.520e+20 -2.580 8.980 / - PLOG/ 1.000000 1.650e+19 -2.220 10.340 / - PLOG/ 10.000000 8.953e+13 -0.600 10.120 / - -! Reaction index: Chemkin #510; RMG #396 -! Library reaction: CurranPentane -! Flux pairs: CH2CO(107), CO(108); H_rad(19), R1_44(40); -H_rad(19)+CH2CO(107)<=>CO(108)+R1_44(40) 7.704000e+13 -0.171 4.183 - -! Reaction index: Chemkin #511; RMG #401 -! Library reaction: CurranPentane -! Flux pairs: CH2CO(107), C2H5(127); R1_44(40), CO(108); -R1_44(40)+CH2CO(107)<=>CO(108)+C2H5(127) 4.769000e+04 2.312 9.468 - -! Reaction index: Chemkin #512; RMG #473 -! Library reaction: CurranPentane -! Flux pairs: hcch(101), CO(108); OH_rad(18), R1_44(40); -OH_rad(18)+hcch(101)<=>CO(108)+R1_44(40) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 4.757e+05 1.680 -0.330 / - PLOG/ 0.025000 4.372e+06 1.400 0.227 / - PLOG/ 0.100000 7.648e+07 1.050 1.115 / - PLOG/ 1.000000 1.277e+09 0.730 2.579 / - PLOG/ 10.000000 4.312e+08 0.920 3.736 / - PLOG/ 100.000000 8.250e+05 1.770 4.697 / - -! Reaction index: Chemkin #513; RMG #3295 -! Library reaction: NOx2018 -! Flux pairs: CH2O(86), CO(108); H_rad(19), H_rad(19); H_rad(19), H2(23); -H_rad(19)+CH2O(86)<=>H_rad(19)+H2(23)+CO(108) 1.000e+00 0.000 0.000 - PLOG/ 0.040000 7.200e+08 1.903 11.733 / - PLOG/ 1.000000 5.100e+07 2.182 11.524 / - PLOG/ 10.000000 1.100e+09 1.812 13.163 / - -! Reaction index: Chemkin #514; RMG #3299 -! Library reaction: NOx2018 -! Flux pairs: CH2O(86), CO(108); O2(16), H_rad(19); O2(16), hydroperoxyl(17); -O2(16)+CH2O(86)<=>H_rad(19)+hydroperoxyl(17)+CO(108) 1.400000e+15 0.027 56.388 - -! Reaction index: Chemkin #515; RMG #3348 -! Library reaction: NOx2018 -hydroperoxyl(17)+hcch(101)<=>H_rad(19)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 9.100e+13 -1.170 13.750 / - PLOG/ 0.100000 9.900e+00 2.640 7.253 / - PLOG/ 0.316000 6.100e-06 4.340 4.525 / - PLOG/ 1.000000 7.800e+102 -24.180 138.600 / - PLOG/ 3.160000 1.200e+16 -1.750 15.180 / - PLOG/ 10.000000 1.700e+36 -7.770 26.970 / - PLOG/ 31.600000 4.100e+28 -5.300 25.130 / - PLOG/ 100.000000 5.800e+16 -1.700 20.030 / -DUPLICATE -! Reaction index: Chemkin #516; RMG #3348 -! Library reaction: NOx2018 -hydroperoxyl(17)+hcch(101)<=>H_rad(19)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 2.000e+01 2.560 7.382 / - PLOG/ 0.100000 3.600e+13 -1.050 13.520 / - PLOG/ 0.316000 1.600e+10 0.000 11.720 / - PLOG/ 1.000000 1.900e+08 0.600 10.850 / - PLOG/ 3.160000 8.300e+00 2.690 8.025 / - PLOG/ 10.000000 2.300e+07 0.910 11.710 / - PLOG/ 31.600000 4.200e+04 1.700 11.250 / - PLOG/ 100.000000 1.000e-05 4.310 6.829 / -DUPLICATE - - -! Reaction index: Chemkin #517; RMG #3425 -! Library reaction: NOx2018 -! Flux pairs: CH2CHO(73), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); -H_rad(19)+CH2CHO(73)<=>H_rad(19)+CO(108)+R1_44(40) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 1.100e+27 -3.408 23.047 / - PLOG/ 0.100000 1.500e+28 -3.716 23.989 / - PLOG/ 1.000000 1.100e+32 -4.773 27.620 / - PLOG/ 10.000000 1.700e+35 -5.573 32.381 / - PLOG/ 100.000000 4.500e+30 -4.166 33.356 / - -! Reaction index: Chemkin #518; RMG #19001 -! Template reaction: Disproportionation -! Flux pairs: H_rad(19), H2(23); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H -H_rad(19)+PB8(20)<=>H2(23)+2BF(1) 9.040000e+11 0.000 0.000 - -! Reaction index: Chemkin #519; RMG #19002 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+PB9(21)<=>H2(23)+2BF(1) 1.191692e+10 0.568 0.000 - -! Reaction index: Chemkin #520; RMG #19003 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+PB10(22)<=>H2(23)+2BF(1) 1.191692e+10 0.568 0.000 - -! Reaction index: Chemkin #521; RMG #17552 -! PDep reaction: PDepNetwork #184 -! Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.052e+01 -7.614e-03 -5.261e-03 -2.913e-03 / - CHEB/ 2.782e+01 1.029e-02 7.099e-03 3.917e-03 / - CHEB/ 3.320e-01 -2.808e-03 -1.919e-03 -1.039e-03 / - CHEB/ 1.823e-02 -1.712e-04 -1.282e-04 -8.175e-05 / - CHEB/ -1.099e-02 3.047e-04 2.100e-04 1.157e-04 / - CHEB/ -5.254e-03 -1.586e-04 -1.072e-04 -5.682e-05 / -DUPLICATE - -! Reaction index: Chemkin #522; RMG #17607 -! PDep reaction: PDepNetwork #183 -! Flux pairs: OH_rad(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.066e+01 -1.010e+00 -1.955e-01 7.647e-03 / - CHEB/ 2.055e+00 1.301e+00 -1.668e-01 -2.219e-02 / - CHEB/ -3.445e-01 5.422e-01 -7.862e-03 -1.969e-02 / - CHEB/ -2.551e-01 2.179e-01 1.613e-02 -9.214e-03 / - CHEB/ -1.026e-01 1.165e-01 1.193e-02 -6.305e-03 / - CHEB/ -6.784e-02 5.363e-02 1.333e-02 -4.187e-03 / -DUPLICATE - -! Reaction index: Chemkin #523; RMG #18849 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), C8H13O2(2841); -C8H13O2(2658)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.018e-01 6.174e-01 -1.359e-01 9.752e-03 / - CHEB/ 1.041e+01 9.701e-01 -1.710e-01 -4.892e-03 / - CHEB/ -8.190e-01 5.565e-01 -5.200e-02 -1.725e-02 / - CHEB/ -4.380e-01 2.818e-01 -5.470e-03 -1.054e-02 / - CHEB/ -2.397e-01 1.452e-01 1.440e-03 -3.687e-03 / - CHEB/ -1.217e-01 6.962e-02 4.215e-03 -2.049e-03 / - -! Reaction index: Chemkin #524; RMG #18963 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3210); -C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.578e+00 -3.391e-01 -3.034e-01 1.396e-03 / - CHEB/ 1.611e+01 1.226e+00 -3.220e-02 -3.316e-02 / - CHEB/ -2.839e-01 4.109e-01 2.349e-02 -1.550e-02 / - CHEB/ -2.303e-01 1.675e-01 3.372e-02 -1.508e-02 / - CHEB/ -1.093e-01 1.005e-01 2.814e-02 -6.700e-03 / - CHEB/ -7.156e-02 3.543e-02 2.009e-02 4.462e-04 / - -! Reaction index: Chemkin #525; RMG #19046 -! PDep reaction: PDepNetwork #183 -! Flux pairs: 2BF(1), C8H12O2(3210); OH_rad(18), H_rad(19); -OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.756e+00 -1.980e+00 -2.709e-01 1.594e-03 / - CHEB/ 7.171e+00 1.210e+00 -2.110e-02 -3.227e-02 / - CHEB/ 9.176e-02 3.414e-01 4.506e-02 -1.589e-02 / - CHEB/ -5.619e-02 1.141e-01 4.880e-02 -1.664e-02 / - CHEB/ 2.613e-02 6.944e-02 3.174e-02 -2.068e-03 / - CHEB/ -1.785e-02 2.261e-02 1.720e-02 5.696e-03 / - -! Reaction index: Chemkin #526; RMG #19078 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3210); -C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.843e+00 3.692e-01 -9.991e-02 1.192e-02 / - CHEB/ 1.562e+01 5.828e-01 -1.243e-01 -1.895e-03 / - CHEB/ -3.167e-01 3.382e-01 -2.650e-02 -2.351e-02 / - CHEB/ -1.908e-01 1.752e-01 1.367e-02 -1.941e-02 / - CHEB/ -1.105e-01 9.004e-02 1.700e-02 -8.021e-03 / - CHEB/ -6.501e-02 3.678e-02 1.523e-02 -2.017e-03 / - -! Reaction index: Chemkin #527; RMG #19322 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); O2(16), hydroperoxyl(17); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -! Multiplied by reaction path degeneracy 2.0 -O2(16)+C8H13O2(2841)<=>hydroperoxyl(17)+C8H12O2(3210) 1.144180e+13 0.000 3.316 - -! Reaction index: Chemkin #528; RMG #19456 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_2(6), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -2BF_radical_2(6)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.605 - -! Reaction index: Chemkin #529; RMG #19462 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -2BF_radical_1(4)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.724 - -! Reaction index: Chemkin #530; RMG #19468 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -2BF_radical_3(8)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 2.699 - -! Reaction index: Chemkin #531; RMG #19474 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -2BF_radical_0(2)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #532; RMG #19480 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(10), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C8H11O(10)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #533; RMG #19486 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(12), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C8H11O(12)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #534; RMG #19492 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(14), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C8H11O(14)+C8H13O2(2841)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #535; RMG #19806 -! PDep reaction: PDepNetwork #220 -! Flux pairs: C5H5O(2021), C5H5O(1326); -C5H5O(2021)(+M)<=>C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.093e-01 -8.238e-01 -3.672e-01 4.074e-02 / - CHEB/ 5.493e+00 1.590e+00 -3.454e-01 -2.340e-02 / - CHEB/ -1.522e-01 6.210e-01 -2.407e-02 -5.530e-02 / - CHEB/ -1.553e-01 1.290e-01 4.731e-02 -1.774e-02 / - CHEB/ -3.124e-02 -3.943e-03 1.991e-02 6.494e-03 / - CHEB/ -1.527e-03 -1.214e-02 -1.420e-03 6.374e-03 / - -! Reaction index: Chemkin #536; RMG #11819 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2021); -2BF(1)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.532e+01 1.503e-01 -5.430e-01 -4.201e-02 / - CHEB/ 3.808e+01 1.351e+00 2.524e-01 -5.596e-02 / - CHEB/ -5.911e-01 3.931e-01 1.573e-01 1.665e-02 / - CHEB/ -3.266e-01 -1.075e-01 4.375e-03 2.066e-02 / - CHEB/ -3.470e-02 -8.014e-02 -1.115e-02 8.599e-03 / - CHEB/ 4.055e-02 -4.530e-03 -7.180e-03 -3.299e-04 / - -! Reaction index: Chemkin #537; RMG #11850 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C5H5O(2021); NC3H7(175), NC3H7(175); -NC3H7(175)+C5H5O(1326)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.546e+01 -1.110e+00 -3.459e-01 -3.669e-02 / - CHEB/ 1.539e+01 1.193e+00 2.722e-01 -2.446e-02 / - CHEB/ -1.913e-01 -2.290e-02 7.659e-02 3.577e-02 / - CHEB/ -1.053e-01 -1.588e-01 -4.312e-02 7.818e-03 / - CHEB/ -4.991e-02 9.458e-03 -1.116e-02 -2.161e-03 / - CHEB/ -1.086e-02 2.778e-02 6.895e-03 -2.936e-03 / - -! Reaction index: Chemkin #538; RMG #11881 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2021); -C8H12O(1334)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.066e+01 8.934e-01 -3.451e-01 -3.711e-02 / - CHEB/ 2.275e+01 1.103e+00 2.409e-01 -2.718e-02 / - CHEB/ -1.298e-01 3.007e-02 7.542e-02 2.385e-02 / - CHEB/ -5.067e-02 -1.123e-01 -1.206e-02 1.765e-02 / - CHEB/ -4.452e-03 -1.690e-02 -1.462e-02 9.782e-04 / - CHEB/ -2.687e-02 2.427e-02 1.481e-03 -4.160e-03 / - -! Reaction index: Chemkin #539; RMG #11912 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2021); -C8H12O(1300)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.440e+01 9.973e-01 -3.114e-01 -2.626e-02 / - CHEB/ 1.312e+01 1.068e+00 2.393e-01 -3.464e-02 / - CHEB/ 2.428e-02 -1.110e-02 7.282e-02 3.631e-02 / - CHEB/ -1.266e-01 -1.308e-01 -3.095e-02 1.102e-02 / - CHEB/ -2.843e-02 -1.245e-02 -1.885e-02 -4.686e-03 / - CHEB/ 9.254e-03 2.742e-02 4.719e-03 -3.977e-03 / - -! Reaction index: Chemkin #540; RMG #11943 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2021); -C8H12O(1732)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.704e+00 1.714e+00 -1.491e-01 -4.860e-02 / - CHEB/ 6.903e+00 2.763e-01 1.256e-01 2.595e-02 / - CHEB/ 4.745e-01 -3.063e-02 -5.106e-03 6.324e-03 / - CHEB/ 4.952e-02 -1.433e-02 -6.940e-03 -1.772e-03 / - CHEB/ -1.526e-02 1.038e-02 5.142e-03 1.608e-03 / - CHEB/ -1.459e-02 3.794e-03 2.096e-03 1.009e-03 / - -! Reaction index: Chemkin #541; RMG #11974 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2021); -C8H12O(1825)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.399e+01 1.503e+00 -2.461e-01 -7.028e-02 / - CHEB/ 2.006e+01 3.774e-01 1.660e-01 2.006e-02 / - CHEB/ -2.927e-01 2.151e-02 3.205e-02 2.263e-02 / - CHEB/ -1.499e-01 -3.656e-04 2.613e-03 6.277e-03 / - CHEB/ -1.347e-01 2.259e-02 6.561e-03 9.338e-04 / - CHEB/ -8.751e-02 1.166e-02 4.422e-03 1.539e-03 / - -! Reaction index: Chemkin #542; RMG #12083 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2021); -C8H12O(1354)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.144e+01 2.000e+00 -1.365e-05 -4.494e-06 / - CHEB/ 1.442e+01 1.867e-05 8.707e-06 1.379e-06 / - CHEB/ -1.091e-01 7.726e-07 1.899e-06 1.501e-06 / - CHEB/ -3.053e-02 5.516e-08 -1.190e-07 4.472e-07 / - CHEB/ -1.007e-02 1.101e-06 -2.133e-07 -2.087e-07 / - CHEB/ -3.338e-03 8.528e-07 3.901e-08 -8.876e-08 / - -! Reaction index: Chemkin #543; RMG #19804 -! PDep reaction: PDepNetwork #220 -! Flux pairs: C5H5O(2021), C5H5O(1347); -C5H5O(2021)(+M)<=>C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.410e+00 5.713e-01 -1.971e-01 2.253e-02 / - CHEB/ 4.520e+00 8.704e-01 -2.279e-01 6.940e-03 / - CHEB/ -1.376e-01 4.305e-01 -6.007e-02 -2.371e-02 / - CHEB/ -2.343e-01 1.514e-01 8.430e-03 -1.683e-02 / - CHEB/ -1.249e-01 4.491e-02 1.190e-02 -2.969e-03 / - CHEB/ -4.299e-02 1.726e-02 3.292e-03 1.544e-03 / - -! Reaction index: Chemkin #544; RMG #15016 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2021); -C8H12O(1339)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.005e+01 4.456e-01 -1.176e-01 2.172e-02 / - CHEB/ 2.948e+01 6.448e-01 -1.108e-01 -3.116e-03 / - CHEB/ -1.508e-01 3.189e-01 1.114e-02 -2.720e-02 / - CHEB/ -1.632e-01 1.227e-01 4.652e-02 -1.742e-02 / - CHEB/ -1.348e-01 5.607e-02 2.723e-02 -1.258e-03 / - CHEB/ -9.235e-02 3.784e-02 6.150e-03 4.195e-03 / - -! Reaction index: Chemkin #545; RMG #19788 -! PDep reaction: PDepNetwork #220 -! Flux pairs: C5H5O(2021), C5H5O(2020); -C5H5O(2021)(+M)<=>C5H5O(2020)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.826e+00 1.757e+00 3.093e-02 1.658e-02 / - CHEB/ 3.668e+00 6.307e-01 -2.906e-01 4.203e-02 / - CHEB/ -4.373e-01 3.612e-01 -5.000e-02 -3.880e-02 / - CHEB/ -1.680e-01 1.033e-01 3.764e-02 -1.932e-02 / - CHEB/ -5.988e-02 1.260e-02 2.386e-02 3.537e-03 / - CHEB/ -2.535e-02 2.756e-03 2.822e-03 5.044e-03 / - -! Reaction index: Chemkin #546; RMG #16874 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2021); -C8H12O(1363)(+M)<=>NC3H7(175)+C5H5O(2021)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.659e+01 2.960e-01 -9.447e-02 1.667e-02 / - CHEB/ 2.730e+01 4.740e-01 -1.281e-01 1.115e-02 / - CHEB/ -4.554e-02 2.788e-01 -4.232e-02 -1.125e-02 / - CHEB/ -7.953e-02 1.212e-01 1.243e-02 -1.786e-02 / - CHEB/ -6.683e-02 4.689e-02 2.224e-02 -1.043e-02 / - CHEB/ -4.444e-02 2.685e-02 1.123e-02 -1.634e-03 / - -! Reaction index: Chemkin #547; RMG #19790 -! PDep reaction: PDepNetwork #220 -! Flux pairs: C5H5O(2021), CdCCdCCJdO(406); -C5H5O(2021)(+M)<=>CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.820e+00 2.130e+00 -6.537e-02 2.732e-03 / - CHEB/ -5.226e-01 2.616e-01 -8.690e-02 1.457e-02 / - CHEB/ -2.033e-01 1.746e-01 -5.201e-02 2.826e-03 / - CHEB/ -1.002e-01 9.027e-02 -1.878e-02 -4.371e-03 / - CHEB/ -4.763e-02 3.556e-02 -9.074e-04 -5.090e-03 / - CHEB/ -2.100e-02 1.099e-02 3.195e-03 -2.596e-03 / - -! Reaction index: Chemkin #548; RMG #1912 -! Library reaction: CurranPentane -! Flux pairs: CO(108), CdCCdCCJdO(406); C4H5-N(188), CdCCdCCJdO(406); -CO(108)+C4H5-N(188)<=>CdCCdCCJdO(406) 1.510000e+11 0.000 4.810 - -! Reaction index: Chemkin #549; RMG #15265 -! PDep reaction: PDepNetwork #119 -! Flux pairs: C5H5O(1347), CO(108); C5H5O(1347), C4H5-N(188); -C5H5O(1347)(+M)<=>CO(108)+C4H5-N(188)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.544e+01 1.783e+00 -1.344e-01 -5.936e-02 / - CHEB/ 2.822e+01 9.651e-02 5.600e-02 2.104e-02 / - CHEB/ -7.388e-02 1.170e-02 9.094e-03 5.745e-03 / - CHEB/ -1.936e-01 1.589e-02 9.485e-03 3.882e-03 / - CHEB/ -1.356e-01 1.470e-02 8.506e-03 3.181e-03 / - CHEB/ -2.113e-02 3.919e-03 2.369e-03 9.943e-04 / - -! Reaction index: Chemkin #550; RMG #20107 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+2BF_radical_2(6)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #551; RMG #20110 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+2BF_radical_1(4)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #552; RMG #20113 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+2BF_radical_3(8)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #553; RMG #20116 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+2BF_radical_0(2)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #554; RMG #20119 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+C8H11O(10)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #555; RMG #20122 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+C8H11O(12)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #556; RMG #20125 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); CH2CHO(73), CH2CO(107); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -CH2CHO(73)+C8H11O(14)<=>CH2CO(107)+2BF(1) 1.356420e+10 0.470 0.000 - -! Reaction index: Chemkin #557; RMG #20144 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); CHCHO(145), CH2CHO(73); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -CHCHO(145)+PB8(20)<=>CH2CHO(73)+2BF(1) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #558; RMG #20146 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); CHCHO(145), CH2CHO(73); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C -! Multiplied by reaction path degeneracy 2.0 -CHCHO(145)+PB9(21)<=>CH2CHO(73)+2BF(1) 1.547936e+12 0.025 0.000 - -! Reaction index: Chemkin #559; RMG #20148 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); CHCHO(145), CH2CHO(73); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C -! Multiplied by reaction path degeneracy 2.0 -CHCHO(145)+PB10(22)<=>CH2CHO(73)+2BF(1) 1.547936e+12 0.025 0.000 - -! Reaction index: Chemkin #560; RMG #17608 -! PDep reaction: PDepNetwork #183 -! Flux pairs: 2BF(1), C8H12O2(2847); OH_rad(18), H_rad(19); -OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.775e+00 -1.222e+00 -1.266e-01 3.490e-04 / - CHEB/ 4.086e+00 8.765e-01 -4.272e-02 -2.849e-02 / - CHEB/ 2.767e-01 2.221e-01 5.599e-02 -9.934e-03 / - CHEB/ 7.876e-02 2.411e-02 3.432e-02 4.032e-03 / - CHEB/ 7.750e-02 1.149e-02 1.121e-02 3.277e-03 / - CHEB/ 2.193e-02 2.848e-03 5.810e-03 1.701e-03 / - -! Reaction index: Chemkin #561; RMG #18816 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -O2(16)+C8H13O2(2658)<=>hydroperoxyl(17)+C8H12O2(2847) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #562; RMG #18826 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2847); -C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.291e+00 5.151e-01 -9.571e-02 3.347e-03 / - CHEB/ 1.229e+01 7.542e-01 -9.111e-02 -1.539e-02 / - CHEB/ -3.012e-01 3.582e-01 8.307e-03 -1.933e-02 / - CHEB/ -1.620e-01 1.303e-01 2.998e-02 -7.493e-03 / - CHEB/ -8.425e-02 4.390e-02 1.906e-02 2.719e-05 / - CHEB/ -3.950e-02 8.500e-03 1.096e-02 1.200e-03 / - -! Reaction index: Chemkin #563; RMG #19198 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2847); -C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.673e+00 -8.108e-01 -2.250e-01 8.413e-03 / - CHEB/ 1.410e+01 1.338e+00 -1.231e-01 -2.938e-02 / - CHEB/ -3.672e-01 4.727e-01 1.506e-02 -1.484e-02 / - CHEB/ -2.158e-01 1.866e-01 1.789e-02 -6.866e-03 / - CHEB/ -8.332e-02 1.105e-01 1.247e-02 -5.901e-03 / - CHEB/ -6.071e-02 4.882e-02 1.418e-02 -3.269e-03 / - -! Reaction index: Chemkin #564; RMG #20331 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(14); -C8H12O2(2847)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.486e+01 1.906e+00 -5.702e-02 -2.452e-02 / - CHEB/ 3.488e+01 5.834e-02 3.981e-02 2.079e-02 / - CHEB/ -8.849e-01 3.930e-02 1.972e-02 4.825e-03 / - CHEB/ -4.728e-01 1.768e-02 8.144e-03 1.533e-03 / - CHEB/ -2.078e-01 -1.527e-02 -7.981e-03 -1.920e-03 / - CHEB/ -8.458e-02 -7.286e-03 -3.636e-03 -9.531e-04 / - -! Reaction index: Chemkin #565; RMG #17634 -! PDep reaction: PDepNetwork #183 -! Flux pairs: 2BF(1), C8H12O2(2871); OH_rad(18), H_rad(19); -OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.509e+00 -1.211e+00 -1.286e-01 5.907e-04 / - CHEB/ 4.243e+00 8.742e-01 -3.898e-02 -2.915e-02 / - CHEB/ 3.292e-01 2.178e-01 5.676e-02 -9.333e-03 / - CHEB/ 6.733e-02 2.294e-02 3.380e-02 4.309e-03 / - CHEB/ 5.931e-02 1.149e-02 1.096e-02 3.281e-03 / - CHEB/ 1.361e-02 2.722e-03 5.752e-03 1.700e-03 / - -! Reaction index: Chemkin #566; RMG #18818 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+C8H13O2(2658)<=>hydroperoxyl(17)+C8H12O2(2871) 4.000000e+10 -0.000 1.371 - -! Reaction index: Chemkin #567; RMG #18828 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2871); -C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.600e+00 5.251e-01 -9.806e-02 3.840e-03 / - CHEB/ 1.248e+01 7.579e-01 -8.884e-02 -1.636e-02 / - CHEB/ -2.559e-01 3.550e-01 1.060e-02 -1.935e-02 / - CHEB/ -1.732e-01 1.279e-01 3.054e-02 -7.106e-03 / - CHEB/ -1.019e-01 4.299e-02 1.900e-02 2.177e-04 / - CHEB/ -4.765e-02 7.963e-03 1.092e-02 1.257e-03 / - -! Reaction index: Chemkin #568; RMG #19223 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2871); -C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.931e+00 -7.965e-01 -2.272e-01 8.466e-03 / - CHEB/ 1.425e+01 1.340e+00 -1.199e-01 -2.995e-02 / - CHEB/ -3.149e-01 4.710e-01 1.595e-02 -1.466e-02 / - CHEB/ -2.295e-01 1.861e-01 1.824e-02 -6.971e-03 / - CHEB/ -1.024e-01 1.103e-01 1.291e-02 -5.969e-03 / - CHEB/ -6.944e-02 4.835e-02 1.447e-02 -3.215e-03 / - -! Reaction index: Chemkin #569; RMG #20515 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(2847); -C8H12O2(2871)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.730e+00 8.131e-01 -1.535e-01 2.310e-03 / - CHEB/ 2.643e+00 1.073e+00 -1.050e-01 -3.297e-02 / - CHEB/ -5.107e-01 4.029e-01 4.498e-02 -2.006e-02 / - CHEB/ -2.807e-01 1.337e-01 3.575e-02 7.128e-03 / - CHEB/ -1.762e-01 6.984e-02 4.718e-03 1.002e-02 / - CHEB/ -1.098e-01 3.878e-02 -3.824e-03 4.361e-03 / - -! Reaction index: Chemkin #570; RMG #20433 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), 2BF_radical_3(8); -C8H12O2(2847)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.849e+01 5.647e-01 -2.524e-01 -1.607e-02 / - CHEB/ 2.378e+01 8.370e-01 2.621e-02 -1.713e-02 / - CHEB/ -1.001e+00 2.737e-01 6.158e-02 -2.433e-02 / - CHEB/ -5.467e-01 1.326e-01 4.585e-02 6.283e-03 / - CHEB/ -3.053e-01 5.125e-02 1.853e-02 1.018e-02 / - CHEB/ -1.468e-01 -8.880e-03 6.634e-03 3.609e-03 / - -! Reaction index: Chemkin #571; RMG #20481 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), 2BF_radical_3(8); -C8H12O2(2871)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.724e+01 8.039e-01 -1.254e-01 3.176e-02 / - CHEB/ 2.336e+01 7.660e-01 -3.547e-02 -4.597e-02 / - CHEB/ -6.767e-01 3.207e-01 7.584e-02 -2.735e-02 / - CHEB/ -3.437e-01 1.162e-01 4.045e-02 5.732e-03 / - CHEB/ -1.385e-01 1.373e-02 6.508e-03 9.309e-03 / - CHEB/ -3.474e-02 -3.558e-02 1.350e-03 5.198e-03 / - -! Reaction index: Chemkin #572; RMG #20587 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(14); -C8H12O2(2871)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.460e+01 1.809e+00 -1.166e-01 -5.129e-02 / - CHEB/ 3.473e+01 1.967e-03 6.713e-03 6.945e-03 / - CHEB/ -1.483e+00 8.275e-02 4.742e-02 1.771e-02 / - CHEB/ -5.272e-01 4.535e-02 2.462e-02 8.479e-03 / - CHEB/ -2.281e-01 4.650e-03 3.134e-03 2.243e-03 / - CHEB/ -1.344e-01 9.661e-03 5.522e-03 2.103e-03 / - -! Reaction index: Chemkin #573; RMG #18940 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3189); -C8H13O2(2658)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.150e+01 7.544e-01 -2.639e-01 1.345e-02 / - CHEB/ 2.560e+01 6.406e-01 -4.123e-02 -6.448e-02 / - CHEB/ -1.804e-01 1.842e-01 8.466e-02 -1.936e-02 / - CHEB/ -1.934e-01 1.134e-01 4.740e-02 4.797e-03 / - CHEB/ -1.451e-01 8.749e-02 2.347e-02 3.197e-03 / - CHEB/ -7.990e-02 2.694e-02 1.566e-02 2.788e-03 / - -! Reaction index: Chemkin #574; RMG #19024 -! PDep reaction: PDepNetwork #183 -! Flux pairs: 2BF(1), C8H12O2(3189); OH_rad(18), H_rad(19); -OH_rad(18)+2BF(1)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.832e+00 -1.165e+00 -2.522e-01 1.191e-02 / - CHEB/ 1.565e+01 7.088e-01 -1.452e-02 -6.603e-02 / - CHEB/ 8.939e-02 1.706e-01 9.620e-02 -1.325e-02 / - CHEB/ -1.263e-02 8.240e-02 4.669e-02 1.086e-02 / - CHEB/ 2.064e-03 6.630e-02 1.986e-02 5.694e-03 / - CHEB/ -2.562e-02 1.715e-02 1.241e-02 3.501e-03 / - -! Reaction index: Chemkin #575; RMG #19087 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3189); -C8H13O2(2841)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.139e+01 9.171e-01 -2.653e-01 2.259e-02 / - CHEB/ 2.567e+01 5.321e-01 2.247e-02 -5.747e-02 / - CHEB/ -1.836e-01 1.472e-01 6.187e-02 -9.280e-03 / - CHEB/ -1.825e-01 1.128e-01 2.906e-02 -2.182e-03 / - CHEB/ -1.430e-01 8.235e-02 1.841e-02 -3.069e-03 / - CHEB/ -7.381e-02 2.414e-02 1.362e-02 1.903e-03 / - -! Reaction index: Chemkin #576; RMG #19264 -! Template reaction: Disproportionation -! Flux pairs: C8H12O2(3189), C8H13O2(2841); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H12O2(3189)+PB8(20)<=>2BF(1)+C8H13O2(2841) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #577; RMG #19272 -! Template reaction: Disproportionation -! Flux pairs: C8H12O2(3189), C8H13O2(2841); PB9(21), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H12O2(3189)+PB9(21)<=>2BF(1)+C8H13O2(2841) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #578; RMG #19280 -! Template reaction: Disproportionation -! Flux pairs: C8H12O2(3189), C8H13O2(2841); PB10(22), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H12O2(3189)+PB10(22)<=>2BF(1)+C8H13O2(2841) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #579; RMG #19325 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C8H12O2(3189), C8H13O2(2841); -! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C8H12O2(3189)<=>O2(16)+C8H13O2(2841) 5.689542e-02 4.126 21.217 - -! Reaction index: Chemkin #580; RMG #22503 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(3210); -C8H12O2(3189)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.590e+00 2.004e+00 -7.443e-03 -5.453e-04 / - CHEB/ 4.221e-01 8.892e-02 -3.069e-02 3.008e-03 / - CHEB/ -9.004e-02 1.471e-01 -2.549e-02 -2.235e-03 / - CHEB/ -9.550e-02 1.002e-01 -3.719e-04 -2.960e-03 / - CHEB/ -7.161e-02 4.365e-02 -5.107e-04 2.781e-03 / - CHEB/ -4.850e-02 2.882e-02 -1.096e-02 2.600e-03 / - -! Reaction index: Chemkin #581; RMG #22649 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(2847); -C8H12O2(3189)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.095e+00 2.188e+00 -2.640e-01 -5.640e-02 / - CHEB/ -2.158e+00 1.218e+00 6.505e-02 2.382e-03 / - CHEB/ -1.317e+00 4.144e-01 3.706e-02 4.950e-03 / - CHEB/ -6.170e-01 1.121e-01 5.102e-02 1.031e-03 / - CHEB/ -2.728e-01 -4.390e-03 2.723e-02 6.333e-03 / - CHEB/ -1.157e-01 -3.433e-02 3.021e-03 3.780e-03 / - -! Reaction index: Chemkin #582; RMG #22495 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(2871); -C8H12O2(3189)(+M)<=>C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.555e+00 2.746e+00 -2.139e-02 -1.096e-02 / - CHEB/ -2.099e+00 8.744e-01 -4.926e-02 1.587e-02 / - CHEB/ -1.224e+00 4.241e-01 2.064e-02 -1.436e-02 / - CHEB/ -6.333e-01 8.585e-02 4.758e-02 3.926e-04 / - CHEB/ -2.582e-01 -4.662e-02 1.466e-02 7.997e-03 / - CHEB/ -7.303e-02 -4.967e-02 -4.915e-03 1.981e-03 / - -! Reaction index: Chemkin #583; RMG #20961 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(3210); -C8H12O2(2871)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.515e+00 4.523e-01 -9.027e-03 -8.794e-03 / - CHEB/ 1.364e+01 5.142e-01 -7.329e-02 1.697e-02 / - CHEB/ -3.258e-01 4.467e-01 -4.144e-02 -1.746e-02 / - CHEB/ -3.538e-01 2.992e-01 6.446e-03 -1.273e-02 / - CHEB/ -2.227e-01 1.475e-01 1.578e-02 -6.288e-03 / - CHEB/ -1.124e-01 5.716e-02 1.313e-02 -3.808e-03 / - -! Reaction index: Chemkin #584; RMG #20706 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), C8H12O2(2847); -C8H12O2(3210)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.889e+00 2.572e-01 -2.643e-01 -5.572e-02 / - CHEB/ 1.130e+01 1.223e+00 6.116e-02 3.778e-03 / - CHEB/ -9.953e-01 3.839e-01 4.745e-02 2.838e-03 / - CHEB/ -5.266e-01 8.435e-02 5.286e-02 3.005e-03 / - CHEB/ -2.525e-01 -9.973e-03 2.357e-02 7.748e-03 / - CHEB/ -1.097e-01 -3.124e-02 1.103e-03 3.691e-03 / - -! Reaction index: Chemkin #585; RMG #20707 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), 2BF_radical_3(8); -C8H12O2(3210)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.520e+01 6.649e-02 -6.693e-02 -1.651e-02 / - CHEB/ 2.325e+01 3.468e-01 6.048e-03 2.211e-02 / - CHEB/ -2.208e-01 1.932e-01 -4.740e-02 -4.071e-03 / - CHEB/ -1.488e-01 1.622e-01 -2.134e-02 -2.806e-03 / - CHEB/ -1.129e-01 1.071e-01 -7.773e-03 -3.048e-03 / - CHEB/ -7.630e-02 5.966e-02 9.357e-05 -2.957e-03 / - -! Reaction index: Chemkin #586; RMG #20708 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(14); -C8H12O2(3210)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.098e+01 1.656e-01 -9.498e-02 -1.381e-02 / - CHEB/ 3.301e+01 4.662e-01 -4.300e-02 2.816e-02 / - CHEB/ -1.060e+00 2.621e-01 -4.903e-02 -6.911e-03 / - CHEB/ -4.456e-01 1.547e-01 -1.579e-03 -8.617e-03 / - CHEB/ -2.314e-01 7.396e-02 1.322e-02 -5.839e-03 / - CHEB/ -9.502e-02 3.214e-02 7.733e-03 -2.481e-03 / - -! Reaction index: Chemkin #587; RMG #21384 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_2(6), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -2BF_radical_2(6)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #588; RMG #21388 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -2BF_radical_1(4)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #589; RMG #21392 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -2BF_radical_3(8)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.358 - -! Reaction index: Chemkin #590; RMG #21396 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -2BF_radical_0(2)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #591; RMG #21400 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(10), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H11O(10)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #592; RMG #21404 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(12), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H11O(12)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #593; RMG #21408 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(14), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -C8H11O(14)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2847) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #594; RMG #21439 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_2(6), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #595; RMG #21443 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #596; RMG #21447 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.563 - -! Reaction index: Chemkin #597; RMG #21451 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 3.941700e+12 -0.039 0.000 - -! Reaction index: Chemkin #598; RMG #21455 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(10), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C8H11O(10)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #599; RMG #21459 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(12), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C8H11O(12)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #600; RMG #21463 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(14), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C8H11O(14)+C8H13O2(2658)<=>2BF(1)+C8H12O2(2871) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #601; RMG #334 -! Library reaction: CurranPentane -! Flux pairs: O2(16), C2H5O2(128); C2H5(127), C2H5O2(128); -O2(16)+C2H5(127)<=>C2H5O2(128) 1.000e+00 0.000 0.000 - PLOG/ 0.040000 3.398e+53 -13.900 9.279 / - PLOG/ 1.000000 9.362e+59 -15.280 14.240 / - PLOG/ 10.000000 1.262e+60 -14.910 16.240 / - -! Reaction index: Chemkin #602; RMG #342 -! Library reaction: CurranPentane -! Flux pairs: C2H5O2(128), hydroperoxyl(17); C2H5O2(128), C2H4(103); -C2H5O2(128)<=>hydroperoxyl(17)+C2H4(103) 1.000e+00 0.000 0.000 - PLOG/ 0.040000 1.782e+32 -7.100 32.840 / - PLOG/ 1.000000 2.701e+37 -8.470 35.840 / - PLOG/ 10.000000 1.980e+38 -8.460 37.900 / - -! Reaction index: Chemkin #603; RMG #22863 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(3210); -C8H12O2(3601)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.816e-01 1.985e+00 -1.347e-02 -4.410e-03 / - CHEB/ 3.235e+00 4.805e-02 -2.836e-03 7.426e-03 / - CHEB/ -2.933e-01 6.725e-02 -2.482e-02 -1.544e-03 / - CHEB/ -1.336e-01 8.289e-02 -8.939e-03 -1.017e-03 / - CHEB/ -1.232e-01 5.119e-02 1.142e-03 -1.116e-03 / - CHEB/ -6.268e-02 2.081e-02 1.634e-03 1.040e-03 / - -! Reaction index: Chemkin #604; RMG #22865 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(2847); -C8H12O2(3601)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.632e+00 1.669e+00 -3.049e-01 -5.545e-02 / - CHEB/ 6.525e-01 1.170e+00 1.247e-01 -4.797e-03 / - CHEB/ -1.384e+00 4.289e-01 1.020e-02 8.849e-03 / - CHEB/ -6.523e-01 2.676e-01 2.254e-02 -1.046e-03 / - CHEB/ -3.981e-01 1.034e-01 2.131e-02 6.803e-04 / - CHEB/ -2.032e-01 4.097e-03 6.713e-03 2.481e-03 / - -! Reaction index: Chemkin #605; RMG #22864 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(2871); -C8H12O2(3601)(+M)<=>C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.106e+00 2.357e+00 -3.945e-02 -2.521e-02 / - CHEB/ 6.296e-01 8.450e-01 3.249e-02 2.271e-02 / - CHEB/ -1.379e+00 3.993e-01 -2.658e-02 -3.281e-03 / - CHEB/ -7.268e-01 2.401e-01 1.099e-02 -3.788e-03 / - CHEB/ -4.207e-01 7.789e-02 1.587e-02 2.073e-03 / - CHEB/ -1.875e-01 -6.469e-04 5.232e-03 2.279e-03 / - -! Reaction index: Chemkin #606; RMG #22317 -! PDep reaction: PDepNetwork #236 -! Flux pairs: C4H5(3408), C4H5-N(188); -C4H5(3408)(+M)<=>C4H5-N(188)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.844e+00 2.343e-01 -1.706e-01 4.883e-02 / - CHEB/ 5.665e+00 1.829e+00 1.782e-01 -8.089e-02 / - CHEB/ -3.982e-02 1.037e-01 -3.865e-02 -1.594e-02 / - CHEB/ -1.439e-01 -2.008e-01 -3.262e-02 2.769e-02 / - CHEB/ -1.681e-02 1.564e-03 2.406e-02 1.422e-02 / - CHEB/ -1.394e-02 3.406e-02 4.509e-04 -9.184e-03 / - -! Reaction index: Chemkin #607; RMG #20333 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), C8H12O2(3461); -C8H12O2(2847)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.145e+01 2.501e+00 2.096e-03 1.297e-02 / - CHEB/ 1.661e+01 6.050e-01 -6.221e-02 1.482e-02 / - CHEB/ -6.336e-01 3.848e-01 -2.997e-02 -1.472e-02 / - CHEB/ -4.570e-01 1.840e-01 7.386e-04 -1.072e-02 / - CHEB/ -2.994e-01 7.189e-02 1.459e-02 -4.810e-03 / - CHEB/ -1.682e-01 1.432e-02 1.431e-02 -9.179e-04 / - -! Reaction index: Chemkin #608; RMG #20592 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(3461); -C8H12O2(2871)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.090e+01 2.086e+00 -2.177e-01 -5.111e-02 / - CHEB/ 1.596e+01 7.939e-01 1.515e-02 2.136e-02 / - CHEB/ -7.021e-01 3.811e-01 -1.948e-02 -4.256e-03 / - CHEB/ -4.959e-01 2.289e-01 2.363e-02 -7.883e-03 / - CHEB/ -2.872e-01 9.803e-02 3.034e-02 -1.370e-03 / - CHEB/ -1.571e-01 1.264e-02 1.585e-02 8.143e-04 / - -! Reaction index: Chemkin #609; RMG #20822 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), C8H12O2(3461); -C8H12O2(3210)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.978e+01 1.073e+00 -2.953e-01 -4.394e-02 / - CHEB/ 1.638e+01 1.051e+00 2.089e-01 -1.236e-03 / - CHEB/ -3.383e-01 -5.807e-02 4.897e-02 3.200e-02 / - CHEB/ -2.656e-01 -2.199e-02 -1.703e-02 1.319e-02 / - CHEB/ -1.786e-01 4.389e-02 -3.591e-03 3.139e-04 / - CHEB/ -1.297e-01 2.021e-02 3.575e-04 1.059e-04 / - -! Reaction index: Chemkin #610; RMG #22207 -! PDep reaction: PDepNetwork #60 -! Flux pairs: C5H5O(1326), C5H5O(1347); hydroperoxyl(17), hydroperoxyl(17); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>hydroperoxyl(17)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.396e+01 -6.063e-02 -4.069e-02 -2.126e-02 / - CHEB/ 2.572e+01 3.936e-02 2.575e-02 1.274e-02 / - CHEB/ 3.025e-01 6.895e-04 7.362e-04 6.695e-04 / - CHEB/ 8.938e-02 3.511e-04 2.439e-04 1.392e-04 / - CHEB/ 2.498e-02 2.984e-04 2.021e-04 1.076e-04 / - CHEB/ 6.393e-03 1.197e-04 8.324e-05 4.660e-05 / - -! Reaction index: Chemkin #611; RMG #4456 -! Library reaction: JetSurF2.0 -! Flux pairs: c-C4H5(852), C2H4(103); H_rad(19), hcch(101); -H_rad(19)+c-C4H5(852)<=>hcch(101)+C2H4(103) 1.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #612; RMG #4458 -! Library reaction: JetSurF2.0 -! Flux pairs: c-C4H5(852), CH2CHO(73); O2(16), CH2CO(107); -O2(16)+c-C4H5(852)<=>CH2CO(107)+CH2CHO(73) 4.800000e+11 0.000 19.000 - -! Reaction index: Chemkin #613; RMG #19911 -! PDep reaction: PDepNetwork #221 -! Flux pairs: C4H5-N(188), c-C4H5(852); -C4H5-N(188)(+M)<=>c-C4H5(852)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.667e+00 4.323e-01 -1.072e-01 9.631e-03 / - CHEB/ 7.036e+00 6.036e-01 -9.966e-02 -1.432e-02 / - CHEB/ -4.005e-01 2.821e-01 -5.689e-03 -1.914e-02 / - CHEB/ -1.601e-01 8.863e-02 2.111e-02 -7.638e-03 / - CHEB/ -5.792e-02 1.647e-02 1.337e-02 7.529e-04 / - CHEB/ -2.002e-02 7.417e-04 2.888e-03 2.279e-03 / - -! Reaction index: Chemkin #614; RMG #22053 -! PDep reaction: PDepNetwork #236 -! Flux pairs: C4H5(3408), c-C4H5(852); -C4H5(3408)(+M)<=>c-C4H5(852)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.179e+00 7.850e-01 -2.012e-01 1.385e-02 / - CHEB/ 3.802e+00 6.785e-01 -4.163e-02 -5.032e-02 / - CHEB/ -4.162e-01 1.900e-01 2.309e-02 -1.054e-02 / - CHEB/ -1.605e-01 9.182e-03 2.216e-02 6.388e-03 / - CHEB/ -5.129e-02 2.359e-04 9.636e-03 5.785e-03 / - CHEB/ -1.830e-02 1.437e-02 4.617e-03 2.216e-03 / - -! Reaction index: Chemkin #615; RMG #22494 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(3601); -C8H12O2(3189)(+M)<=>C8H12O2(3601)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.230e+00 3.798e+00 -4.485e-02 -3.948e-03 / - CHEB/ -2.910e+00 2.243e-01 5.706e-02 4.269e-03 / - CHEB/ -3.508e-01 -4.680e-02 -1.553e-02 5.612e-05 / - CHEB/ -4.743e-02 1.922e-02 -5.432e-03 -1.063e-03 / - CHEB/ -7.925e-02 2.344e-02 5.078e-03 -8.172e-04 / - CHEB/ -5.058e-02 2.826e-03 7.531e-03 2.631e-04 / - -! Reaction index: Chemkin #616; RMG #22650 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(3461); -C8H12O2(3189)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.154e+00 3.031e+00 -2.909e-01 -4.448e-02 / - CHEB/ 3.254e+00 1.038e+00 2.151e-01 -5.174e-03 / - CHEB/ -6.824e-01 -7.233e-02 6.317e-02 2.896e-02 / - CHEB/ -3.258e-01 -4.745e-02 -7.078e-03 1.296e-02 / - CHEB/ -1.739e-01 2.345e-02 1.322e-03 8.149e-05 / - CHEB/ -1.220e-01 6.813e-03 3.483e-03 -3.361e-04 / - -! Reaction index: Chemkin #617; RMG #22651 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), 2BF_radical_3(8); -C8H12O2(3189)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.599e+00 1.930e+00 -4.172e-02 -1.746e-02 / - CHEB/ 1.044e+01 9.210e-02 5.385e-02 2.149e-02 / - CHEB/ -3.775e-01 -2.206e-02 -1.135e-02 -3.154e-03 / - CHEB/ -6.883e-02 4.672e-04 -2.901e-04 -5.477e-04 / - CHEB/ -7.468e-03 2.627e-04 3.594e-05 -1.154e-04 / - CHEB/ -1.738e-03 -1.364e-03 -7.961e-04 -3.325e-04 / - -! Reaction index: Chemkin #618; RMG #22652 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(14); -C8H12O2(3189)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.340e+01 1.940e+00 -3.974e-02 -2.007e-02 / - CHEB/ 2.038e+01 6.933e-02 4.508e-02 2.207e-02 / - CHEB/ -1.140e+00 -1.205e-02 -7.020e-03 -2.569e-03 / - CHEB/ -3.571e-01 3.700e-03 2.148e-03 7.890e-04 / - CHEB/ -1.440e-01 3.056e-03 2.043e-03 1.052e-03 / - CHEB/ -3.943e-02 -2.233e-03 -1.441e-03 -6.919e-04 / - -! Reaction index: Chemkin #619; RMG #22866 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(3461); -C8H12O2(3601)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.868e+00 2.870e+00 -3.045e-01 -4.178e-02 / - CHEB/ 7.377e+00 1.092e+00 1.806e-01 -1.323e-02 / - CHEB/ -6.525e-01 2.884e-02 8.488e-02 2.010e-02 / - CHEB/ -3.966e-01 -4.039e-02 1.049e-02 1.699e-02 / - CHEB/ -2.511e-01 4.016e-03 -5.002e-04 3.762e-03 / - CHEB/ -1.400e-01 -1.891e-03 -3.589e-04 -1.594e-04 / - -! Reaction index: Chemkin #620; RMG #22867 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), 2BF_radical_3(8); -C8H12O2(3601)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.231e+01 1.922e+00 -4.626e-02 -1.921e-02 / - CHEB/ 1.508e+01 9.740e-02 5.657e-02 2.222e-02 / - CHEB/ -3.391e-01 -1.864e-02 -9.029e-03 -1.952e-03 / - CHEB/ -1.983e-01 9.599e-04 9.319e-05 -2.935e-04 / - CHEB/ -1.319e-01 -2.333e-04 -2.937e-04 -2.754e-04 / - CHEB/ -4.358e-02 -2.159e-03 -1.295e-03 -5.627e-04 / - -! Reaction index: Chemkin #621; RMG #22868 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(14); -C8H12O2(3601)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.878e+01 1.938e+00 -4.116e-02 -2.078e-02 / - CHEB/ 2.548e+01 6.874e-02 4.465e-02 2.180e-02 / - CHEB/ -9.382e-01 -1.089e-02 -6.234e-03 -2.154e-03 / - CHEB/ -4.579e-01 4.911e-03 2.961e-03 1.215e-03 / - CHEB/ -2.758e-01 3.760e-03 2.510e-03 1.290e-03 / - CHEB/ -8.970e-02 -2.042e-03 -1.314e-03 -6.251e-04 / - -! Reaction index: Chemkin #622; RMG #23723 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(1422); C6H6O(1445), C8H10O(1422); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.708e+01 3.600e-01 -3.573e-01 -4.238e-02 / - CHEB/ 1.742e+01 1.319e+00 1.020e-01 -3.213e-02 / - CHEB/ -6.475e-01 2.839e-01 1.280e-01 4.518e-04 / - CHEB/ -2.963e-01 -7.512e-02 4.515e-02 1.974e-02 / - CHEB/ -7.199e-02 -7.180e-02 -1.169e-02 1.094e-02 / - CHEB/ -2.082e-02 -3.437e-03 -1.347e-02 -1.239e-03 / - -! Reaction index: Chemkin #623; RMG #24251 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), C8H12O2(2847); -C8H12O2(3525)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.512e-01 -2.555e-01 -3.312e-01 -2.657e-02 / - CHEB/ 8.989e+00 1.194e+00 -8.063e-03 -3.550e-02 / - CHEB/ -4.748e-01 4.989e-01 -2.368e-02 1.572e-02 / - CHEB/ -3.031e-01 2.721e-01 -6.343e-03 -3.940e-03 / - CHEB/ -2.002e-01 1.223e-01 1.552e-02 -5.378e-03 / - CHEB/ -1.421e-01 3.225e-02 1.022e-02 1.406e-03 / - -! Reaction index: Chemkin #624; RMG #20514 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(3525); -C8H12O2(2871)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.717e-01 5.899e-01 -7.298e-02 -1.977e-02 / - CHEB/ 8.267e+00 6.499e-01 -8.809e-02 2.391e-02 / - CHEB/ -4.651e-01 5.155e-01 -7.432e-02 -2.548e-03 / - CHEB/ -3.619e-01 3.145e-01 -1.390e-03 -1.725e-02 / - CHEB/ -2.145e-01 1.357e-01 2.664e-02 -5.491e-03 / - CHEB/ -1.190e-01 5.421e-02 1.816e-02 1.941e-03 / - -! Reaction index: Chemkin #625; RMG #24253 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), C8H12O2(3210); -C8H12O2(3525)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.210e+00 -9.794e-01 -1.174e-01 -4.095e-03 / - CHEB/ 1.540e+01 1.330e+00 -1.789e-01 -7.593e-03 / - CHEB/ -2.113e-01 7.266e-01 -2.771e-03 -4.123e-02 / - CHEB/ -2.403e-01 2.785e-01 5.943e-02 -7.690e-03 / - CHEB/ -1.420e-01 8.911e-02 2.569e-02 9.357e-03 / - CHEB/ -1.197e-01 4.153e-02 2.996e-03 1.497e-03 / - -! Reaction index: Chemkin #626; RMG #22731 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(3525); -C8H12O2(3189)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.565e+00 1.281e+00 -1.198e-01 -5.094e-03 / - CHEB/ -8.893e-01 1.597e+00 -1.533e-01 -2.454e-03 / - CHEB/ -1.110e+00 6.350e-01 2.480e-02 -3.269e-02 / - CHEB/ -4.749e-01 9.130e-02 5.340e-02 -3.347e-03 / - CHEB/ -1.426e-01 -2.561e-02 6.216e-03 5.751e-03 / - CHEB/ -6.071e-02 -2.638e-03 -6.719e-03 -1.066e-03 / - -! Reaction index: Chemkin #627; RMG #23011 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(3525); -C8H12O2(3601)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.530e+00 8.474e-01 -8.698e-02 -1.983e-02 / - CHEB/ 2.039e+00 1.387e+00 -7.875e-02 1.787e-02 / - CHEB/ -1.030e+00 6.653e-01 -4.676e-02 -2.069e-02 / - CHEB/ -5.800e-01 2.743e-01 2.943e-02 -1.278e-02 / - CHEB/ -3.374e-01 4.489e-02 1.686e-02 2.127e-03 / - CHEB/ -1.513e-01 7.743e-05 -9.431e-03 2.185e-03 / - -! Reaction index: Chemkin #628; RMG #24255 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), C8H12O2(3461); -C8H12O2(3525)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.311e+01 7.846e-01 -3.605e-01 -4.100e-02 / - CHEB/ 1.721e+01 1.588e+00 -7.092e-02 -1.689e-02 / - CHEB/ -6.197e-01 5.449e-01 1.746e-02 -2.611e-02 / - CHEB/ -3.438e-01 1.570e-01 4.811e-02 4.237e-03 / - CHEB/ -1.886e-01 4.236e-02 2.289e-02 1.086e-02 / - CHEB/ -1.577e-01 1.360e-02 7.241e-03 -4.358e-04 / - -! Reaction index: Chemkin #629; RMG #24256 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), 2BF_radical_3(8); -C8H12O2(3525)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.895e+01 -8.500e-02 -3.590e-01 3.300e-02 / - CHEB/ 2.392e+01 1.455e+00 4.094e-02 -1.050e-01 / - CHEB/ -6.839e-01 3.819e-01 1.401e-01 -1.435e-02 / - CHEB/ -1.971e-01 5.292e-02 4.227e-02 2.236e-02 / - CHEB/ -8.128e-02 5.187e-03 -5.021e-03 8.480e-03 / - CHEB/ -8.908e-02 -7.534e-03 2.462e-03 -3.145e-04 / - -! Reaction index: Chemkin #630; RMG #24257 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(14); -C8H12O2(3525)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.611e+01 1.397e+00 -3.187e-01 -1.014e-01 / - CHEB/ 3.493e+01 3.308e-01 1.413e-01 1.648e-02 / - CHEB/ -1.534e+00 5.788e-02 5.091e-02 3.034e-02 / - CHEB/ -3.648e-01 9.449e-04 4.916e-03 6.933e-03 / - CHEB/ -1.602e-01 1.132e-02 3.442e-03 -6.131e-05 / - CHEB/ -1.847e-01 3.151e-02 1.603e-02 3.960e-03 / - -! Reaction index: Chemkin #631; RMG #38533 -! PDep reaction: PDepNetwork #396 -! Flux pairs: C2H2O(2693), CHCHO(145); -C2H2O(2693)(+M)<=>CHCHO(145)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.569e+00 2.227e+00 9.343e-02 4.114e-02 / - CHEB/ 2.302e-01 -6.542e-02 -1.132e-01 -3.702e-02 / - CHEB/ 1.990e-01 6.185e-02 -2.754e-02 -1.237e-02 / - CHEB/ 2.734e-02 5.938e-02 -3.802e-03 -1.634e-03 / - CHEB/ -4.132e-02 3.517e-02 1.655e-03 5.949e-04 / - CHEB/ -4.420e-02 1.586e-02 2.194e-03 4.481e-04 / - -! Reaction index: Chemkin #632; RMG #38624 -! PDep reaction: PDepNetwork #396 -! Flux pairs: C2H2O(2693), CH2CO(107); -C2H2O(2693)(+M)<=>CH2CO(107)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.779e+00 2.019e+00 -1.187e-02 -3.621e-03 / - CHEB/ -4.600e-01 5.322e-02 -1.012e-02 -2.181e-04 / - CHEB/ -1.660e-01 4.088e-02 -9.321e-03 -1.273e-03 / - CHEB/ -9.082e-02 2.969e-02 -5.280e-03 -8.027e-04 / - CHEB/ -4.890e-02 1.864e-02 -2.139e-03 -4.939e-04 / - CHEB/ -2.246e-02 1.008e-02 -3.244e-04 -3.025e-04 / - -! Reaction index: Chemkin #633; RMG #1115 -! Library reaction: CurranPentane -! Flux pairs: H_rad(19), PC4H9(264); C4H8-1(270), PC4H9(264); -H_rad(19)+C4H8-1(270)<=>PC4H9(264) 2.500000e+11 0.510 2.620 - -! Reaction index: Chemkin #634; RMG #1118 -! Library reaction: CurranPentane -! Flux pairs: PC4H9(264), C4H8-1(270); O2(16), hydroperoxyl(17); -O2(16)+PC4H9(264)<=>hydroperoxyl(17)+C4H8-1(270) 8.370000e-01 3.590 11.960 - -! Reaction index: Chemkin #635; RMG #4334 -! Library reaction: JetSurF2.0 -! Flux pairs: C4H8-1(270), C2H5(127); H_rad(19), C2H4(103); -H_rad(19)+C4H8-1(270)<=>C2H4(103)+C2H5(127) 1.600000e+22 -2.390 11.180 - -! Reaction index: Chemkin #636; RMG #4335 -! Library reaction: JetSurF2.0 -! Flux pairs: C4H8-1(270), C3H6(177); H_rad(19), R1_44(40); -H_rad(19)+C4H8-1(270)<=>R1_44(40)+C3H6(177) 3.200000e+22 -2.390 11.180 - -! Reaction index: Chemkin #637; RMG #4346 -! Library reaction: JetSurF2.0 -! Flux pairs: PC4H9(264), C4H8-1(270); H_rad(19), H2(23); -H_rad(19)+PC4H9(264)<=>H2(23)+C4H8-1(270) 1.800000e+12 0.000 0.000 - -! Reaction index: Chemkin #638; RMG #12723 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), P3-2(60); 2BF(1), C4H8-1(270); -2BF(1)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.460e+01 -9.528e-01 -3.516e-01 4.971e-02 / - CHEB/ 3.303e+01 2.031e+00 -1.632e-01 -1.769e-01 / - CHEB/ -4.237e-01 6.273e-01 2.456e-01 3.377e-02 / - CHEB/ -4.978e-01 -9.888e-02 6.332e-02 2.228e-02 / - CHEB/ -1.357e-01 -1.070e-01 -1.009e-02 -4.121e-03 / - CHEB/ 1.590e-02 -6.248e-03 1.301e-03 6.881e-03 / - -! Reaction index: Chemkin #639; RMG #12751 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), P3-2(60); NC3H7(175), C4H8-1(270); -NC3H7(175)+C5H5O(1326)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.567e+01 -1.649e+00 -3.358e-01 1.274e-02 / - CHEB/ 1.093e+01 1.685e+00 1.613e-01 -1.091e-01 / - CHEB/ -1.849e-01 5.218e-02 1.570e-01 6.350e-02 / - CHEB/ -3.298e-01 -1.870e-01 -2.525e-02 3.430e-03 / - CHEB/ -9.149e-02 -1.552e-02 -1.175e-02 3.849e-03 / - CHEB/ -1.094e-02 3.368e-02 2.934e-03 4.813e-03 / - -! Reaction index: Chemkin #640; RMG #12779 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), P3-2(60); C8H12O(1334), C4H8-1(270); -C8H12O(1334)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.045e+01 4.169e-01 -3.329e-01 -3.133e-02 / - CHEB/ 1.815e+01 1.419e+00 1.310e-01 -3.373e-02 / - CHEB/ -3.055e-01 1.714e-01 1.072e-01 4.525e-03 / - CHEB/ -1.968e-01 -1.038e-01 3.733e-02 1.711e-02 / - CHEB/ -5.904e-02 -3.813e-02 -3.163e-03 1.440e-02 / - CHEB/ -4.075e-02 1.875e-02 -8.032e-03 1.422e-03 / - -! Reaction index: Chemkin #641; RMG #12807 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), P3-2(60); C8H12O(1300), C4H8-1(270); -C8H12O(1300)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.471e+01 7.827e-01 -1.636e-01 4.787e-02 / - CHEB/ 8.701e+00 1.085e+00 -6.627e-02 -1.460e-01 / - CHEB/ -5.451e-02 2.495e-01 2.125e-01 5.400e-02 / - CHEB/ -2.899e-01 -1.686e-01 6.615e-03 2.950e-02 / - CHEB/ -9.001e-02 -6.113e-02 -3.982e-02 -6.445e-03 / - CHEB/ 4.431e-03 3.417e-02 -1.254e-03 -9.943e-04 / - -! Reaction index: Chemkin #642; RMG #12835 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), P3-2(60); C8H12O(1732), C4H8-1(270); -C8H12O(1732)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.903e+00 1.575e+00 -1.967e-01 -4.338e-02 / - CHEB/ 2.157e+00 4.203e-01 1.592e-01 4.724e-03 / - CHEB/ 3.747e-01 -4.034e-02 8.761e-03 2.200e-02 / - CHEB/ -1.321e-02 -1.827e-02 -1.034e-02 -1.008e-03 / - CHEB/ -3.594e-02 1.976e-02 7.393e-03 -5.641e-04 / - CHEB/ -2.629e-02 7.213e-03 5.476e-03 2.627e-03 / - -! Reaction index: Chemkin #643; RMG #12863 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), P3-2(60); C8H12O(1825), C4H8-1(270); -C8H12O(1825)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.159e+01 1.022e+00 -3.022e-01 -2.384e-02 / - CHEB/ 1.329e+01 7.390e-01 1.294e-01 -4.382e-02 / - CHEB/ -5.057e-01 1.067e-01 9.246e-02 1.648e-02 / - CHEB/ -2.118e-01 5.802e-03 2.692e-02 1.883e-02 / - CHEB/ -1.441e-01 1.851e-02 3.623e-03 3.134e-03 / - CHEB/ -8.873e-02 1.206e-02 3.215e-03 3.129e-04 / - -! Reaction index: Chemkin #644; RMG #12891 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), P3-2(60); C8H12O(1354), C4H8-1(270); -C8H12O(1354)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.660e+00 2.000e+00 -1.179e-05 -2.080e-06 / - CHEB/ 7.814e+00 2.149e-05 3.670e-06 -1.089e-06 / - CHEB/ -2.397e-01 3.931e-06 3.856e-06 2.479e-07 / - CHEB/ -5.890e-02 4.749e-07 1.513e-06 1.322e-06 / - CHEB/ -2.341e-02 4.801e-07 -2.445e-07 2.581e-07 / - CHEB/ -1.072e-02 6.204e-07 -2.567e-07 -1.098e-07 / - -! Reaction index: Chemkin #645; RMG #15050 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), P3-2(60); C8H12O(1339), C4H8-1(270); -C8H12O(1339)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.836e+01 2.719e-01 -7.312e-02 1.334e-02 / - CHEB/ 2.326e+01 4.599e-01 -1.049e-01 1.148e-02 / - CHEB/ -1.427e-01 2.970e-01 -3.505e-02 -9.070e-03 / - CHEB/ -1.575e-01 1.578e-01 9.889e-03 -1.569e-02 / - CHEB/ -1.352e-01 8.035e-02 1.862e-02 -9.472e-03 / - CHEB/ -9.092e-02 4.582e-02 1.044e-02 -1.514e-03 / - -! Reaction index: Chemkin #646; RMG #16909 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), P3-2(60); C8H12O(1363), C4H8-1(270); -C8H12O(1363)(+M)<=>P3-2(60)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.497e+01 1.810e-01 -6.141e-02 1.132e-02 / - CHEB/ 2.100e+01 3.228e-01 -1.032e-01 1.594e-02 / - CHEB/ -6.735e-02 2.310e-01 -5.970e-02 2.534e-03 / - CHEB/ -8.705e-02 1.347e-01 -1.891e-02 -7.370e-03 / - CHEB/ -7.724e-02 6.698e-02 3.323e-03 -9.255e-03 / - CHEB/ -4.633e-02 3.243e-02 8.115e-03 -5.745e-03 / - -! Reaction index: Chemkin #647; RMG #20271 -! PDep reaction: PDepNetwork #231 -! Flux pairs: C2H4(103), C4H8-1(270); C2H4(103), C4H8-1(270); -C2H4(103)+C2H4(103)(+M)<=>C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.471e+01 1.900e-01 -2.498e-01 -6.189e-02 / - CHEB/ 1.900e+01 8.811e-01 -3.107e-02 7.236e-03 / - CHEB/ -3.439e-01 4.853e-01 5.579e-02 -3.789e-03 / - CHEB/ -3.524e-01 1.123e-01 4.141e-02 -1.382e-03 / - CHEB/ -1.791e-01 -1.934e-02 1.508e-02 3.944e-03 / - CHEB/ -5.423e-02 -1.686e-02 5.199e-03 3.219e-03 / - -! Reaction index: Chemkin #648; RMG #23652 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(4192); -C8H12O2(2871)(+M)<=>C8H12O2(4192)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.226e+00 -1.146e+00 -1.026e-01 -1.976e-03 / - CHEB/ 1.123e+01 1.074e+00 -1.530e-01 4.271e-02 / - CHEB/ -5.286e-01 6.695e-01 -4.717e-02 -1.128e-02 / - CHEB/ -7.190e-01 2.643e-01 5.576e-02 -1.545e-02 / - CHEB/ -3.599e-01 5.262e-02 4.746e-02 4.101e-03 / - CHEB/ -1.336e-01 1.924e-02 7.121e-03 7.107e-03 / - -! Reaction index: Chemkin #649; RMG #25469 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), C8H12O2(3210); -C8H12O2(4192)(+M)<=>C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.243e+01 -2.195e+00 -2.314e-01 1.381e-02 / - CHEB/ 1.541e+01 2.139e+00 -2.363e-01 -6.878e-03 / - CHEB/ -7.284e-01 6.428e-01 2.884e-02 -2.882e-02 / - CHEB/ -4.598e-01 3.179e-02 3.993e-02 1.438e-03 / - CHEB/ -1.137e-01 -1.277e-02 -2.067e-03 2.606e-03 / - CHEB/ -2.517e-02 3.065e-02 -5.428e-03 -1.559e-03 / - -! Reaction index: Chemkin #650; RMG #25467 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), C8H12O2(2847); -C8H12O2(4192)(+M)<=>C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.404e+00 -1.671e+00 -3.339e-01 -4.041e-02 / - CHEB/ 1.062e+01 1.798e+00 -2.079e-02 -1.759e-02 / - CHEB/ -1.091e+00 7.125e-01 -2.417e-02 9.518e-03 / - CHEB/ -8.627e-01 2.584e-01 1.545e-02 -9.980e-03 / - CHEB/ -3.577e-01 5.984e-02 1.399e-02 -2.775e-04 / - CHEB/ -1.003e-01 1.107e-02 -1.179e-02 4.799e-03 / - -! Reaction index: Chemkin #651; RMG #23943 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(4192); -C8H12O2(3189)(+M)<=>C8H12O2(4192)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.455e+00 -2.586e-01 -1.747e-01 1.148e-02 / - CHEB/ 5.173e-01 2.127e+00 -1.688e-01 1.430e-03 / - CHEB/ -1.366e+00 6.976e-01 7.043e-02 -2.746e-02 / - CHEB/ -8.029e-01 6.199e-02 7.038e-02 1.055e-03 / - CHEB/ -2.981e-01 -9.924e-04 8.262e-03 2.513e-03 / - CHEB/ -1.081e-01 3.974e-02 -7.392e-03 -2.729e-03 / - -! Reaction index: Chemkin #652; RMG #23984 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(4192); -C8H12O2(3601)(+M)<=>C8H12O2(4192)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.874e-01 -7.206e-01 -1.172e-01 -5.421e-03 / - CHEB/ 3.900e+00 1.812e+00 -1.329e-01 2.529e-02 / - CHEB/ -1.043e+00 7.639e-01 -4.211e-03 -2.102e-02 / - CHEB/ -8.611e-01 1.766e-01 6.788e-02 -3.889e-03 / - CHEB/ -4.212e-01 -1.773e-02 1.959e-02 7.420e-03 / - CHEB/ -1.373e-01 8.231e-03 -9.152e-03 -3.317e-05 / - -! Reaction index: Chemkin #653; RMG #25433 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), C8H12O2(3525); -C8H12O2(4192)(+M)<=>C8H12O2(3525)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.978e-01 4.142e-01 -1.032e-01 4.877e-03 / - CHEB/ 8.344e+00 7.327e-01 -1.720e-01 4.044e-03 / - CHEB/ -3.733e-01 5.042e-01 -9.440e-02 -6.614e-03 / - CHEB/ -2.550e-01 2.659e-01 -2.423e-02 -1.133e-02 / - CHEB/ -1.390e-01 1.063e-01 8.972e-03 -7.432e-03 / - CHEB/ -7.273e-02 3.570e-02 1.113e-02 -9.289e-04 / - -! Reaction index: Chemkin #654; RMG #25471 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), C8H12O2(3461); -C8H12O2(4192)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.589e+01 -1.131e-01 -5.456e-01 -1.083e-02 / - CHEB/ 1.687e+01 2.161e+00 -3.305e-02 -1.918e-02 / - CHEB/ -9.382e-01 2.742e-01 4.586e-02 -4.046e-03 / - CHEB/ -4.859e-01 -6.522e-02 2.777e-02 5.456e-03 / - CHEB/ -1.781e-01 -2.060e-02 1.026e-02 7.137e-03 / - CHEB/ -9.304e-02 1.798e-02 -2.968e-03 3.365e-03 / - -! Reaction index: Chemkin #655; RMG #25472 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), 2BF_radical_3(8); -C8H12O2(4192)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.198e+01 -3.992e-01 -4.896e-01 2.421e-02 / - CHEB/ 2.369e+01 1.297e+00 2.589e-02 -6.845e-02 / - CHEB/ -7.924e-01 1.814e-01 8.274e-02 -1.538e-02 / - CHEB/ -3.577e-01 -4.331e-02 3.928e-02 1.593e-02 / - CHEB/ -1.548e-01 1.108e-02 -1.600e-04 5.303e-03 / - CHEB/ -9.058e-02 5.671e-02 -1.384e-03 -4.905e-03 / - -! Reaction index: Chemkin #656; RMG #25473 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(14); -C8H12O2(4192)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.986e+01 1.194e+00 -3.897e-01 -9.850e-02 / - CHEB/ 3.551e+01 1.763e-02 2.534e-02 1.371e-02 / - CHEB/ -1.721e+00 -2.845e-02 1.695e-02 2.579e-02 / - CHEB/ -7.069e-01 6.281e-02 2.745e-02 4.915e-03 / - CHEB/ -2.730e-01 3.873e-02 8.831e-03 -5.084e-03 / - CHEB/ -1.211e-01 2.290e-02 8.418e-03 8.005e-04 / - -! Reaction index: Chemkin #657; RMG #74 -! Library reaction: 2BF_kinetics_wo_rotors -! Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(40), P1_44(41); -R1_44(40)+2BF(1)<=>P1_44(41)+2BF_radical_0(2) 5.953140e-05 4.904 7.786 - -! Reaction index: Chemkin #658; RMG #242 -! Library reaction: CurranPentane -! Flux pairs: H_rad(19), P1_44(41); R1_44(40), P1_44(41); -H_rad(19)+R1_44(40)(+M)<=>P1_44(41)(+M) 1.270e+16 -0.630 0.383 -P1_44(41)/2.00/ H2O(27)/6.00/ H2(23)/2.00/ CO(108)/1.50/ - LOW/ 2.477e+33 -4.760 2.440 / - TROE/ 7.830e-01 74 2.94e+03 6.96e+03 / - -! Reaction index: Chemkin #659; RMG #243 -! Library reaction: CurranPentane -! Flux pairs: P1_44(41), R1_44(40); H_rad(19), H2(23); -H_rad(19)+P1_44(41)<=>H2(23)+R1_44(40) 6.140000e+05 2.500 9.587 - -! Reaction index: Chemkin #660; RMG #261 -! Library reaction: CurranPentane -! Flux pairs: R1_44(40), P1_44(41); hydroperoxyl(17), O2(16); -hydroperoxyl(17)+R1_44(40)<=>O2(16)+P1_44(41) 1.160000e+05 2.230 -3.022 - -! Reaction index: Chemkin #661; RMG #319 -! Library reaction: CurranPentane -! Flux pairs: C2H5(127), C2H4(103); R1_44(40), P1_44(41); -R1_44(40)+C2H5(127)<=>P1_44(41)+C2H4(103) 1.180000e+04 2.450 -2.921 - -! Reaction index: Chemkin #662; RMG #1031 -! Library reaction: CurranPentane -! Flux pairs: NC3H7O2(178), NC3H7O2H(179); P1_44(41), R1_44(40); -P1_44(41)+NC3H7O2(178)<=>R1_44(40)+NC3H7O2H(179) 1.120000e+13 0.000 24.640 - -! Reaction index: Chemkin #663; RMG #3300 -! Library reaction: NOx2018 -! Flux pairs: CH2O(86), CO(108); R1_44(40), H_rad(19); R1_44(40), P1_44(41); -CH2O(86)+R1_44(40)<=>H_rad(19)+CO(108)+P1_44(41) 1.900000e+11 0.887 24.224 - -! Reaction index: Chemkin #664; RMG #4313 -! Library reaction: JetSurF2.0 -! Flux pairs: IC3H7(176), C3H6(177); R1_44(40), P1_44(41); -R1_44(40)+IC3H7(176)<=>P1_44(41)+C3H6(177) 2.200000e+14 -0.680 0.000 - -! Reaction index: Chemkin #665; RMG #4320 -! Library reaction: JetSurF2.0 -! Flux pairs: NC3H7(175), C3H6(177); R1_44(40), P1_44(41); -R1_44(40)+NC3H7(175)<=>P1_44(41)+C3H6(177) 1.100000e+13 0.000 0.000 - -! Reaction index: Chemkin #666; RMG #4351 -! Library reaction: JetSurF2.0 -! Flux pairs: PC4H9(264), C4H8-1(270); R1_44(40), P1_44(41); -R1_44(40)+PC4H9(264)<=>P1_44(41)+C4H8-1(270) 1.100000e+13 0.000 0.000 - -! Reaction index: Chemkin #667; RMG #11656 -! Template reaction: H_Abstraction -! Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_2(6); -! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -R1_44(40)+2BF(1)<=>P1_44(41)+2BF_radical_2(6) 1.606000e-02 4.340 6.610 - -! Reaction index: Chemkin #668; RMG #11657 -! Template reaction: H_Abstraction -! Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_1(4); -! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -R1_44(40)+2BF(1)<=>P1_44(41)+2BF_radical_1(4) 1.606000e-02 4.340 6.610 - -! Reaction index: Chemkin #669; RMG #11658 -! Template reaction: H_Abstraction -! Flux pairs: P1_44(41), R1_44(40); 2BF_radical_3(8), 2BF(1); -! From training reaction 830 used for C_methane;C_rad/H/CdCs -! Exact match found for rate rule [C_methane;C_rad/H/CdCs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 4.0 -! family: H_Abstraction -P1_44(41)+2BF_radical_3(8)<=>R1_44(40)+2BF(1) 4.240000e-02 4.340 24.900 - -! Reaction index: Chemkin #670; RMG #11659 -! Template reaction: H_Abstraction -! Flux pairs: P1_44(41), R1_44(40); C8H11O(10), 2BF(1); -! From training reaction 844 used for C_methane;Cd_rad/Cd -! Exact match found for rate rule [C_methane;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 4.0 -! family: H_Abstraction -P1_44(41)+C8H11O(10)<=>R1_44(40)+2BF(1) 1.032000e-02 4.340 13.400 - -! Reaction index: Chemkin #671; RMG #11660 -! Template reaction: H_Abstraction -! Flux pairs: P1_44(41), R1_44(40); C8H11O(12), 2BF(1); -! From training reaction 844 used for C_methane;Cd_rad/Cd -! Exact match found for rate rule [C_methane;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 4.0 -! family: H_Abstraction -P1_44(41)+C8H11O(12)<=>R1_44(40)+2BF(1) 1.032000e-02 4.340 13.400 - -! Reaction index: Chemkin #672; RMG #11661 -! Template reaction: H_Abstraction -! Flux pairs: P1_44(41), R1_44(40); C8H11O(14), 2BF(1); -! Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 4.0 -! family: H_Abstraction -P1_44(41)+C8H11O(14)<=>R1_44(40)+2BF(1) 2.203579e-02 4.340 9.811 - -! Reaction index: Chemkin #673; RMG #23 -! Library reaction: primaryH2O2 -! Flux pairs: H2O2(28), OH_rad(18); H2O2(28), OH_rad(18); -H2O2(28)(+M)<=>OH_rad(18)+OH_rad(18)(+M) 2.000e+12 0.900 48.750 -N2/1.50/ H2O(27)/7.50/ H2O2(28)/7.70/ H2(23)/3.70/ O2(16)/1.20/ CO(108)/2.80/ - LOW/ 2.490e+24 -2.300 48.750 / - TROE/ 4.200e-01 1e+30 1e+30 / - -! Reaction index: Chemkin #674; RMG #24 -! Library reaction: primaryH2O2 -! Flux pairs: H2O2(28), hydroperoxyl(17); H_rad(19), H2(23); -H_rad(19)+H2O2(28)<=>hydroperoxyl(17)+H2(23) 5.020000e+06 2.070 4.300 - -! Reaction index: Chemkin #675; RMG #33 -! Library reaction: primaryH2O2 -hydroperoxyl(17)+hydroperoxyl(17)<=>O2(16)+H2O2(28) 1.030000e+14 0.000 11.040 -DUPLICATE -! Reaction index: Chemkin #676; RMG #33 -! Library reaction: primaryH2O2 -hydroperoxyl(17)+hydroperoxyl(17)<=>O2(16)+H2O2(28) 1.940000e+11 0.000 -1.409 -DUPLICATE - - -! Reaction index: Chemkin #677; RMG #34 -! Library reaction: primaryH2O2 -! Flux pairs: hydroperoxyl(17), H2O2(28); hydroperoxyl(17), O2(16); -hydroperoxyl(17)+hydroperoxyl(17)+M<=>O2(16)+H2O2(28)+M 6.840e+14 0.000 -1.950 - - -! Reaction index: Chemkin #678; RMG #49 -! Library reaction: primaryH2O2 -! Flux pairs: H_rad(19), H2O2(28); hydroperoxyl(17), H2O2(28); -H_rad(19)+hydroperoxyl(17)+M<=>H2O2(28)+M 6.000e+14 1.250 -0.270 - - -! Reaction index: Chemkin #679; RMG #246 -! Library reaction: CurranPentane -! Flux pairs: P1_44(41), R1_44(40); hydroperoxyl(17), H2O2(28); -hydroperoxyl(17)+P1_44(41)<=>H2O2(28)+R1_44(40) 1.695000e+01 3.740 21.010 - -! Reaction index: Chemkin #680; RMG #3298 -! Library reaction: NOx2018 -! Flux pairs: CH2O(86), CO(108); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(28); -hydroperoxyl(17)+CH2O(86)<=>H_rad(19)+H2O2(28)+CO(108) 2.500000e+14 0.027 30.120 - -! Reaction index: Chemkin #681; RMG #4291 -! Library reaction: JetSurF2.0 -! Flux pairs: C2H5(127), C2H4(103); hydroperoxyl(17), H2O2(28); -hydroperoxyl(17)+C2H5(127)<=>H2O2(28)+C2H4(103) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #682; RMG #6940 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_2(6), 2BF(1); -! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+2BF_radical_2(6)<=>hydroperoxyl(17)+2BF(1) 2.101105e-03 4.133 0.542 - -! Reaction index: Chemkin #683; RMG #6941 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_1(4), 2BF(1); -! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+2BF_radical_1(4)<=>hydroperoxyl(17)+2BF(1) 2.101105e-03 4.133 0.542 - -! Reaction index: Chemkin #684; RMG #6942 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), H2O2(28); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -hydroperoxyl(17)+2BF(1)<=>H2O2(28)+2BF_radical_3(8) 2.743822e-03 4.451 7.588 - -! Reaction index: Chemkin #685; RMG #6943 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_0(2), 2BF(1); -! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+2BF_radical_0(2)<=>hydroperoxyl(17)+2BF(1) 1.773899e+00 3.328 1.143 - -! Reaction index: Chemkin #686; RMG #6944 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(10), 2BF(1); -! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+C8H11O(10)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 - -! Reaction index: Chemkin #687; RMG #6945 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(12), 2BF(1); -! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+C8H11O(12)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 - -! Reaction index: Chemkin #688; RMG #6946 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(14), 2BF(1); -! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+C8H11O(14)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 - -! Reaction index: Chemkin #689; RMG #7193 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+2BF_radical_3(8)<=>H2O2(28)+C8H10O(1422) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #690; RMG #7344 -! Template reaction: Disproportionation -! Flux pairs: NC3H7(175), C3H6(177); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+NC3H7(175)<=>H2O2(28)+C3H6(177) 2.059520e+14 -1.084 0.000 - -! Reaction index: Chemkin #691; RMG #25805 -! Template reaction: Disproportionation -! Flux pairs: hydroperoxyl(17), H2O2(28); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -hydroperoxyl(17)+PB8(20)<=>H2O2(28)+2BF(1) 1.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #692; RMG #25806 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+PB9(21)<=>H2O2(28)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #693; RMG #25807 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+PB10(22)<=>H2O2(28)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #694; RMG #25931 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C4H8-1(270); PC4H9(264), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+2BF_radical_2(6)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #695; RMG #25933 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); PC4H9(264), C4H8-1(270); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+2BF_radical_1(4)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #696; RMG #25935 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); PC4H9(264), C4H8-1(270); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+2BF_radical_3(8)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.097 - -! Reaction index: Chemkin #697; RMG #25937 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); PC4H9(264), C4H8-1(270); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+2BF_radical_0(2)<=>C4H8-1(270)+2BF(1) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #698; RMG #25939 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); PC4H9(264), C4H8-1(270); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+C8H11O(10)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #699; RMG #25941 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); PC4H9(264), C4H8-1(270); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+C8H11O(12)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #700; RMG #25943 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); PC4H9(264), C4H8-1(270); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -PC4H9(264)+C8H11O(14)<=>C4H8-1(270)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #701; RMG #25961 -! Template reaction: Disproportionation -! Flux pairs: R1_44(40), P1_44(41); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C -R1_44(40)+PB8(20)<=>P1_44(41)+2BF(1) 3.543620e+12 -0.187 0.000 - -! Reaction index: Chemkin #702; RMG #25962 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+PB9(21)<=>P1_44(41)+2BF(1) 2.300000e+13 -0.320 0.000 - -! Reaction index: Chemkin #703; RMG #25963 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+PB10(22)<=>P1_44(41)+2BF(1) 2.300000e+13 -0.320 0.000 - -! Reaction index: Chemkin #704; RMG #26074 -! PDep reaction: PDepNetwork #252 -! Flux pairs: C5H5O(1326), C5H5O(1347); CH3O2(122), CH3O2(122); -CH3O2(122)+C5H5O(1326)(+M)<=>CH3O2(122)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.427e+01 -5.501e-02 -3.704e-02 -1.950e-02 / - CHEB/ 2.593e+01 3.595e-02 2.365e-02 1.185e-02 / - CHEB/ 3.044e-01 7.942e-05 2.886e-04 3.981e-04 / - CHEB/ 9.289e-02 2.879e-04 1.938e-04 1.043e-04 / - CHEB/ 2.602e-02 2.678e-04 1.816e-04 9.694e-05 / - CHEB/ 6.687e-03 1.131e-04 7.861e-05 4.396e-05 / - -! Reaction index: Chemkin #705; RMG #26189 -! PDep reaction: PDepNetwork #276 -! Flux pairs: C6H11O(3037), C6H11O(2185); -C6H11O(3037)(+M)<=>C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.338e+00 4.695e-01 -1.133e-01 7.767e-03 / - CHEB/ 3.084e+00 8.161e-01 -1.767e-01 2.682e-03 / - CHEB/ -2.967e-01 5.545e-01 -8.385e-02 -1.419e-02 / - CHEB/ -2.595e-01 3.105e-01 -1.874e-02 -1.550e-02 / - CHEB/ -1.584e-01 1.460e-01 6.962e-03 -7.332e-03 / - CHEB/ -7.777e-02 5.291e-02 1.148e-02 -6.323e-04 / - -! Reaction index: Chemkin #706; RMG #26257 -! PDep reaction: PDepNetwork #276 -! Flux pairs: C6H11O(3037), CH2CO(107); C6H11O(3037), PC4H9(264); -C6H11O(3037)(+M)<=>CH2CO(107)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.107e+00 -5.716e-01 -4.232e-01 5.112e-02 / - CHEB/ 1.271e+01 1.050e+00 -5.529e-02 -7.034e-02 / - CHEB/ -2.490e-01 3.616e-01 7.302e-02 -3.126e-02 / - CHEB/ -1.633e-01 2.123e-01 3.472e-02 -9.587e-03 / - CHEB/ -5.446e-02 1.162e-01 1.357e-02 -2.031e-03 / - CHEB/ -2.108e-02 3.034e-02 9.455e-03 8.786e-04 / - -! Reaction index: Chemkin #707; RMG #371 -! Library reaction: CurranPentane -! Flux pairs: CH3CO(104), CO(108); CH3CO(104), R1_44(40); -CH3CO(104)(+M)<=>CO(108)+R1_44(40)(+M) 1.070e+12 0.630 16.900 - - LOW/ 5.650e+18 -0.970 14.600 / - TROE/ 6.290e-01 8.73e+09 5.52 7.6e+07 / - -! Reaction index: Chemkin #708; RMG #372 -! Library reaction: CurranPentane -! Flux pairs: CH3CO(104), CH2CO(107); H_rad(19), H2(23); -H_rad(19)+CH3CO(104)<=>H2(23)+CH2CO(107) 2.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #709; RMG #374 -! Library reaction: CurranPentane -! Flux pairs: CH3CO(104), CH2CO(107); R1_44(40), P1_44(41); -R1_44(40)+CH3CO(104)<=>P1_44(41)+CH2CO(107) 5.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #710; RMG #394 -! Library reaction: CurranPentane -! Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CH2CO(107); -CH3CO(104)(+M)<=>H_rad(19)+CH2CO(107)(+M) 9.413e+07 1.917 44.987 - - LOW/ 1.516e+51 -10.270 55.390 / - TROE/ 6.009e-01 8.1e+09 668 5e+09 / - -! Reaction index: Chemkin #711; RMG #3271 -! Library reaction: FFCM1(-) -! Flux pairs: CH2CHO(73), CH3CO(104); H_rad(19), H_rad(19); -H_rad(19)+CH2CHO(73)<=>H_rad(19)+CH3CO(104) 2.200000e+13 0.000 0.000 - -! Reaction index: Chemkin #712; RMG #3279 -! Library reaction: FFCM1(-) -! Flux pairs: CH3CO(104), CO(108); OH_rad(18), OH_rad(18); OH_rad(18), R1_44(40); -OH_rad(18)+CH3CO(104)<=>OH_rad(18)+CO(108)+R1_44(40) 3.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #713; RMG #3281 -! Library reaction: FFCM1(-) -! Flux pairs: CH3CO(104), CH2CO(107); O2(16), hydroperoxyl(17); -O2(16)+CH3CO(104)<=>hydroperoxyl(17)+CH2CO(107) 2.300000e+10 0.000 0.000 - -! Reaction index: Chemkin #714; RMG #3421 -! Library reaction: NOx2018 -! Flux pairs: CH3CO(104), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); -H_rad(19)+CH3CO(104)<=>H_rad(19)+CO(108)+R1_44(40) 1.200000e+23 -2.473 19.927 - -! Reaction index: Chemkin #715; RMG #3422 -! Library reaction: NOx2018 -! Flux pairs: CH3CO(104), CH2O(86); O2(16), OH_rad(18); O2(16), CO(108); -O2(16)+CH3CO(104)<=>OH_rad(18)+CO(108)+CH2O(86) 1.000e+00 0.000 0.000 - PLOG/ 0.100000 5.100e+22 -3.524 3.255 / - PLOG/ 1.000000 4.900e+23 -3.712 5.895 / - PLOG/ 10.000000 4.800e+22 -3.303 8.598 / - -! Reaction index: Chemkin #716; RMG #18996 -! PDep reaction: PDepNetwork #216 -! Flux pairs: CH2CHO(73), CH3CO(104); -CH2CHO(73)(+M)<=>CH3CO(104)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.106e+00 3.691e-01 -7.200e-02 4.557e-03 / - CHEB/ 1.087e+01 5.842e-01 -8.643e-02 -4.991e-03 / - CHEB/ -1.572e-01 3.153e-01 -1.045e-02 -1.292e-02 / - CHEB/ -1.278e-01 1.184e-01 1.956e-02 -6.578e-03 / - CHEB/ -6.142e-02 2.608e-02 1.608e-02 6.570e-04 / - CHEB/ -2.242e-02 -2.674e-03 5.992e-03 2.579e-03 / - -! Reaction index: Chemkin #717; RMG #19623 -! PDep reaction: PDepNetwork #207 -! Flux pairs: C6H11O(2185), CH3CO(104); C6H11O(2185), C4H8-1(270); -C6H11O(2185)(+M)<=>CH3CO(104)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.301e-01 -1.201e+00 -2.167e-01 2.938e-02 / - CHEB/ 9.641e+00 1.120e+00 -2.054e-01 -1.577e-02 / - CHEB/ -2.829e-01 5.574e-01 -1.726e-02 -3.743e-02 / - CHEB/ -1.120e-01 2.576e-01 2.229e-02 -1.545e-02 / - CHEB/ -7.135e-02 1.116e-01 1.801e-02 -1.807e-03 / - CHEB/ -6.647e-02 3.102e-02 1.364e-02 1.017e-03 / - -! Reaction index: Chemkin #718; RMG #20106 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+2BF_radical_2(6)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 - -! Reaction index: Chemkin #719; RMG #20109 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+2BF_radical_1(4)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 - -! Reaction index: Chemkin #720; RMG #20112 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+2BF_radical_3(8)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.445 - -! Reaction index: Chemkin #721; RMG #20115 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+2BF_radical_0(2)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 - -! Reaction index: Chemkin #722; RMG #20118 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+C8H11O(10)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 - -! Reaction index: Chemkin #723; RMG #20121 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+C8H11O(12)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 - -! Reaction index: Chemkin #724; RMG #20124 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); CH3CO(104), CH2CO(107); -! Estimated from node Root_Ext-2R!H-R -! Multiplied by reaction path degeneracy 3.0 -CH3CO(104)+C8H11O(14)<=>CH2CO(107)+2BF(1) 6.594120e+08 1.422 0.000 - -! Reaction index: Chemkin #725; RMG #26168 -! PDep reaction: PDepNetwork #276 -! Flux pairs: C6H11O(3037), CH3CO(104); C6H11O(3037), C4H8-1(270); -C6H11O(3037)(+M)<=>CH3CO(104)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.719e+00 4.970e-01 -1.197e-01 1.236e-02 / - CHEB/ 6.329e+00 7.049e-01 -9.948e-02 -2.314e-02 / - CHEB/ -3.606e-01 3.719e-01 6.585e-03 -3.168e-02 / - CHEB/ -2.140e-01 1.713e-01 2.946e-02 -1.307e-02 / - CHEB/ -1.046e-01 5.497e-02 2.820e-02 -1.278e-03 / - CHEB/ -3.648e-02 -4.681e-03 2.091e-02 3.182e-03 / - -! Reaction index: Chemkin #726; RMG #7515 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(1423); -2BF_radical_2(6)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.072e-01 7.537e-01 1.060e-01 -9.575e-03 / - CHEB/ 1.013e+01 1.982e-01 -1.577e-01 4.732e-02 / - CHEB/ -1.317e-01 2.392e-01 -1.047e-01 4.460e-03 / - CHEB/ -1.983e-01 1.679e-01 -4.008e-02 -5.836e-03 / - CHEB/ -1.149e-01 1.049e-01 -7.957e-03 -1.958e-02 / - CHEB/ -4.183e-02 4.541e-02 8.838e-03 -1.781e-02 / - -! Reaction index: Chemkin #727; RMG #7972 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(1423); -2BF_radical_0(2)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.168e+00 -6.166e-01 -1.970e-01 3.095e-02 / - CHEB/ 1.302e+01 1.079e+00 -1.069e-01 -3.091e-03 / - CHEB/ 3.187e-01 5.179e-01 -6.340e-02 -4.415e-02 / - CHEB/ -1.557e-01 2.845e-01 1.071e-02 -2.122e-02 / - CHEB/ -1.435e-01 1.062e-01 3.489e-02 -1.473e-02 / - CHEB/ -7.458e-02 9.543e-03 3.100e-02 -5.798e-03 / - -! Reaction index: Chemkin #728; RMG #8113 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(1423); -2BF_radical_1(4)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.465e+00 1.177e-01 -1.430e-01 -4.950e-03 / - CHEB/ 1.453e+01 8.731e-01 -6.884e-02 -1.617e-02 / - CHEB/ 4.309e-01 3.057e-01 -4.022e-02 1.165e-02 / - CHEB/ -4.711e-02 1.808e-01 -6.501e-03 -6.902e-03 / - CHEB/ -1.433e-01 1.126e-01 2.626e-02 -1.986e-02 / - CHEB/ -9.335e-02 2.830e-02 2.798e-02 -1.074e-02 / - -! Reaction index: Chemkin #729; RMG #8366 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(1423); -2BF_radical_3(8)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.278e+00 -8.518e-01 1.975e-02 2.588e-04 / - CHEB/ 1.675e+01 8.568e-01 -2.957e-01 3.068e-02 / - CHEB/ 2.096e-01 5.831e-01 -1.347e-01 -2.648e-02 / - CHEB/ -6.464e-02 2.517e-01 -6.096e-03 -2.391e-02 / - CHEB/ -8.060e-02 8.961e-02 2.592e-02 -1.824e-02 / - CHEB/ -6.709e-02 3.312e-02 1.786e-02 -7.832e-03 / - -! Reaction index: Chemkin #730; RMG #8537 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(1423); -C8H11O(10)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.601e-01 4.412e-01 -7.498e-02 -3.788e-02 / - CHEB/ 6.531e+00 5.357e-01 -7.735e-02 6.061e-02 / - CHEB/ 2.578e-01 3.305e-01 -7.448e-02 -3.023e-03 / - CHEB/ -8.415e-02 1.626e-01 -1.641e-02 -1.546e-02 / - CHEB/ -7.018e-02 6.743e-02 8.520e-03 -2.301e-02 / - CHEB/ -5.191e-02 2.285e-02 2.073e-02 -1.562e-02 / - -! Reaction index: Chemkin #731; RMG #8678 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(1423); -C8H11O(12)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.943e-02 -2.606e-01 -2.092e-01 -4.708e-02 / - CHEB/ 7.152e+00 1.264e+00 -4.621e-02 2.424e-02 / - CHEB/ 5.108e-01 2.036e-01 -1.357e-02 1.304e-02 / - CHEB/ -2.043e-02 1.384e-01 -2.799e-02 -5.271e-03 / - CHEB/ -1.713e-01 1.117e-01 1.221e-02 -2.386e-02 / - CHEB/ -1.181e-01 3.479e-02 3.016e-02 -1.377e-02 / - -! Reaction index: Chemkin #732; RMG #8816 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(1423); -C8H11O(14)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.954e-01 -7.606e-01 3.746e-02 1.472e-02 / - CHEB/ 6.574e+00 9.926e-01 -2.500e-01 2.446e-02 / - CHEB/ 1.337e-01 6.483e-01 -8.294e-02 -3.089e-02 / - CHEB/ -2.141e-01 3.103e-01 4.729e-03 -1.733e-02 / - CHEB/ -1.866e-01 1.284e-01 1.842e-02 -9.303e-03 / - CHEB/ -1.037e-01 3.016e-02 1.654e-02 -5.932e-03 / - -! Reaction index: Chemkin #733; RMG #13933 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(1423); -C8H11O(1442)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.528e+00 4.878e-01 4.505e-02 1.789e-02 / - CHEB/ 1.082e+01 3.344e-01 -1.462e-01 1.289e-02 / - CHEB/ -3.470e-04 2.591e-01 -1.008e-01 -2.593e-03 / - CHEB/ -1.829e-01 1.836e-01 -4.027e-02 -9.464e-03 / - CHEB/ -1.548e-01 1.114e-01 -3.514e-03 -1.692e-02 / - CHEB/ -7.521e-02 4.717e-02 1.182e-02 -1.443e-02 / - -! Reaction index: Chemkin #734; RMG #14158 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(1423); -C8H11O(1433)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.063e-01 6.032e-02 -1.840e-01 -4.596e-02 / - CHEB/ 9.785e+00 5.225e-01 -7.470e-02 2.069e-02 / - CHEB/ -7.820e-02 3.735e-01 -5.343e-02 2.572e-03 / - CHEB/ -1.283e-01 2.448e-01 -1.012e-02 -6.317e-03 / - CHEB/ -9.257e-02 1.067e-01 3.486e-03 -1.306e-02 / - CHEB/ -5.328e-02 2.540e-02 9.746e-03 -1.178e-02 / - -! Reaction index: Chemkin #735; RMG #15515 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C7H8O(1423); C3H6(177), R1_44(40); -C3H6(177)+C5H5O(1326)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.714e+00 -1.571e+00 -8.654e-02 -1.377e-02 / - CHEB/ 1.332e+01 8.566e-01 -3.078e-02 2.135e-02 / - CHEB/ 6.678e-01 2.486e-01 -7.480e-02 1.448e-03 / - CHEB/ 1.107e-01 1.425e-01 -1.041e-02 -2.320e-02 / - CHEB/ -1.150e-02 7.611e-02 3.350e-02 -1.900e-02 / - CHEB/ -3.481e-02 7.466e-03 2.879e-02 -6.849e-03 / - -! Reaction index: Chemkin #736; RMG #26291 -! PDep reaction: PDepNetwork #278 -! Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CHCHO(145); -CH3CO(104)(+M)<=>H_rad(19)+CHCHO(145)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.590e+01 1.060e+00 -3.210e-01 -2.166e-02 / - CHEB/ 2.847e+01 5.640e-01 1.153e-01 -3.517e-02 / - CHEB/ -1.876e-01 1.441e-01 6.151e-02 1.783e-04 / - CHEB/ -1.256e-01 2.842e-02 2.261e-02 7.731e-03 / - CHEB/ -6.075e-02 -2.807e-03 4.563e-03 4.928e-03 / - CHEB/ -2.349e-02 -7.433e-03 -1.341e-03 1.716e-03 / - -! Reaction index: Chemkin #737; RMG #26531 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+2BF_radical_2(6)<=>H2O2(28)+C8H10O(1422) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #738; RMG #6148 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_2(6), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #739; RMG #6152 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #740; RMG #6156 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #741; RMG #6160 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #742; RMG #6164 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C8H11O(10), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C8H11O(10)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #743; RMG #6168 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C8H11O(12), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C8H11O(12)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #744; RMG #6172 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C8H11O(14), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C8H11O(14)+C8H13O(1335)<=>2BF(1)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #745; RMG #6939 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+C8H13O(1335)<=>hydroperoxyl(17)+2BF(1) 3.778032e+10 0.509 0.000 - -! Reaction index: Chemkin #746; RMG #7716 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), C8H13O(1335); -PB8(20)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.331e+00 5.596e-01 -1.112e-01 2.347e-03 / - CHEB/ 1.067e+01 9.090e-01 -1.524e-01 -7.544e-03 / - CHEB/ -4.908e-01 5.240e-01 -4.938e-02 -1.423e-02 / - CHEB/ -2.973e-01 2.437e-01 -1.169e-03 -7.372e-03 / - CHEB/ -1.713e-01 1.121e-01 4.735e-03 -5.620e-04 / - CHEB/ -1.008e-01 5.492e-02 3.055e-03 8.366e-04 / - -! Reaction index: Chemkin #747; RMG #7773 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), C8H13O(1335); -PB10(22)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.356e+00 5.637e-01 -9.419e-02 1.196e-02 / - CHEB/ 5.991e+00 9.426e-01 -1.229e-01 2.294e-03 / - CHEB/ -6.012e-01 6.195e-01 -4.433e-02 -1.160e-02 / - CHEB/ -4.008e-01 3.269e-01 2.415e-03 -1.243e-02 / - CHEB/ -2.112e-01 1.343e-01 1.676e-02 -7.791e-03 / - CHEB/ -9.118e-02 3.871e-02 1.275e-02 -2.928e-03 / - -! Reaction index: Chemkin #748; RMG #8944 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), C8H13O(1335); -PB9(21)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.820e+00 -3.353e-01 -1.908e-01 2.443e-02 / - CHEB/ 1.101e+01 1.852e+00 -1.063e-01 -3.417e-02 / - CHEB/ -2.351e-01 6.939e-01 -4.897e-03 -3.699e-02 / - CHEB/ -3.810e-01 2.891e-01 2.535e-02 -9.123e-03 / - CHEB/ -2.622e-01 1.477e-01 2.732e-02 7.301e-03 / - CHEB/ -1.481e-01 5.432e-02 1.247e-02 6.751e-03 / - -! Reaction index: Chemkin #749; RMG #12343 -! PDep reaction: PDepNetwork #114 -! Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); -H_rad(19)+2BF(1)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.083e+01 3.379e-01 -7.800e-02 4.314e-04 / - CHEB/ 9.770e-01 5.660e-01 -1.160e-01 -6.119e-03 / - CHEB/ -1.377e-01 3.426e-01 -4.363e-02 -1.414e-02 / - CHEB/ -1.161e-01 1.623e-01 6.408e-04 -1.251e-02 / - CHEB/ -6.826e-02 6.959e-02 1.126e-02 -6.442e-03 / - CHEB/ -3.719e-02 2.843e-02 9.802e-03 -2.398e-03 / -DUPLICATE - -! Reaction index: Chemkin #750; RMG #12391 -! PDep reaction: PDepNetwork #116 -! Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); -H_rad(19)+2BF(1)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.270e+00 -1.308e+00 -9.490e-02 1.440e-02 / - CHEB/ 3.322e+00 8.848e-01 -3.428e-02 -1.362e-02 / - CHEB/ 1.632e-01 3.896e-01 4.342e-02 -2.018e-02 / - CHEB/ -1.485e-02 1.076e-01 4.578e-02 -7.008e-03 / - CHEB/ -3.415e-02 -2.407e-02 2.617e-02 3.659e-03 / - CHEB/ -1.770e-02 -5.446e-02 5.630e-03 6.797e-03 / -DUPLICATE - -! Reaction index: Chemkin #751; RMG #13168 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), C8H13O(1335); -C8H13O(1572)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.013e+00 -3.214e-01 -4.041e-01 -2.958e-02 / - CHEB/ 6.743e+00 2.349e+00 3.602e-02 -1.708e-02 / - CHEB/ -3.514e-01 6.762e-01 2.301e-02 -1.993e-02 / - CHEB/ -3.590e-01 2.017e-01 2.006e-02 -3.113e-03 / - CHEB/ -1.929e-01 8.523e-02 2.253e-02 8.023e-03 / - CHEB/ -1.094e-01 2.820e-02 1.279e-02 5.119e-03 / - -! Reaction index: Chemkin #752; RMG #16006 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), C8H13O(1335); -C8H13O(1583)(+M)<=>C8H13O(1335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.325e+00 -9.476e-02 -4.265e-01 1.583e-02 / - CHEB/ 1.548e+00 1.693e+00 -8.062e-02 -5.901e-02 / - CHEB/ -3.149e-01 7.137e-01 4.362e-02 -1.217e-02 / - CHEB/ -2.840e-01 2.776e-01 4.471e-02 -8.149e-04 / - CHEB/ -2.080e-01 8.435e-02 2.723e-02 1.457e-03 / - CHEB/ -1.289e-01 1.128e-02 1.123e-02 1.812e-03 / - -! Reaction index: Chemkin #753; RMG #16595 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); NC3H7O2(178), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7O2(178)+C8H13O(1335)<=>NC3H7O2H(179)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #754; RMG #16598 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C3H6OOH1-3(195)+C8H13O(1335)<=>NC3H7O2H(179)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #755; RMG #19004 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+C8H13O(1335)<=>H2(23)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #756; RMG #19288 -! Template reaction: Disproportionation -! Flux pairs: C8H12O2(3189), C8H13O2(2841); C8H13O(1335), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C8H12O2(3189)+C8H13O(1335)<=>2BF(1)+C8H13O2(2841) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #757; RMG #20150 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); CHCHO(145), CH2CHO(73); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -CHCHO(145)+C8H13O(1335)<=>CH2CHO(73)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #758; RMG #25808 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+C8H13O(1335)<=>H2O2(28)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #759; RMG #25964 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+C8H13O(1335)<=>P1_44(41)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #760; RMG #26835 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), PB8(20); -PB10(22)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.752e+00 -6.785e-01 -2.111e-01 1.849e-02 / - CHEB/ 9.617e+00 1.781e+00 -1.641e-01 -1.771e-02 / - CHEB/ -4.336e-01 7.818e-01 6.840e-03 -1.963e-02 / - CHEB/ -3.891e-01 2.894e-01 2.514e-02 -5.474e-03 / - CHEB/ -1.475e-01 1.153e-01 1.232e-02 -2.707e-03 / - CHEB/ -6.641e-02 4.361e-02 7.106e-03 -2.101e-03 / - -! Reaction index: Chemkin #761; RMG #27030 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), PB8(20); -C8H13O(1583)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.298e-02 -1.096e+00 -5.549e-01 7.914e-03 / - CHEB/ 4.380e+00 2.429e+00 -6.971e-02 -6.753e-02 / - CHEB/ -2.014e-01 7.355e-01 8.145e-02 -7.007e-03 / - CHEB/ -2.380e-01 2.127e-01 4.332e-02 5.641e-03 / - CHEB/ -1.484e-01 8.337e-02 1.856e-02 2.095e-03 / - CHEB/ -1.187e-01 2.597e-02 1.058e-02 9.045e-04 / - -! Reaction index: Chemkin #762; RMG #26691 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), CH2CHO(73); PB8(20), C#CCCCC(1348); -PB8(20)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.559e+01 -6.756e-01 -7.693e-01 -7.082e-02 / - CHEB/ 2.047e+01 1.281e+00 2.100e-01 -1.220e-02 / - CHEB/ 6.845e-02 4.027e-01 1.169e-01 -1.532e-02 / - CHEB/ -1.643e-01 1.369e-01 5.703e-02 6.039e-03 / - CHEB/ -1.860e-01 6.446e-02 2.896e-02 7.844e-03 / - CHEB/ -1.343e-01 1.246e-02 8.918e-03 4.471e-03 / - -! Reaction index: Chemkin #763; RMG #26692 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1300); -PB8(20)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.336e+01 1.216e+00 -3.799e-01 -9.125e-02 / - CHEB/ 3.135e+01 5.224e-01 1.970e-01 -2.230e-03 / - CHEB/ -8.528e-01 2.056e-02 2.930e-02 2.011e-02 / - CHEB/ -4.714e-01 -4.163e-04 7.391e-03 1.035e-02 / - CHEB/ -3.235e-01 1.595e-02 9.530e-03 4.710e-03 / - CHEB/ -1.759e-01 1.005e-02 6.235e-03 2.676e-03 / - -! Reaction index: Chemkin #764; RMG #26762 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), PB10(22); -PB9(21)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.115e+01 -1.261e+00 -2.756e-01 3.350e-02 / - CHEB/ 1.231e+01 2.584e+00 -6.717e-02 -4.105e-02 / - CHEB/ -2.945e-01 8.560e-01 2.443e-02 -4.166e-02 / - CHEB/ -4.611e-01 3.253e-01 4.324e-02 -4.819e-03 / - CHEB/ -2.237e-01 1.316e-01 3.400e-02 9.004e-03 / - CHEB/ -8.559e-02 3.335e-02 8.441e-03 2.590e-03 / - -! Reaction index: Chemkin #765; RMG #27031 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), PB9(21); -C8H13O(1583)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.195e+00 -1.510e+00 -5.982e-01 7.895e-03 / - CHEB/ 6.976e+00 3.090e+00 2.154e-02 -8.116e-02 / - CHEB/ -1.234e-01 7.881e-01 7.812e-02 -1.981e-02 / - CHEB/ -3.609e-01 2.332e-01 7.399e-02 1.951e-02 / - CHEB/ -2.437e-01 8.001e-02 4.284e-02 1.614e-02 / - CHEB/ -1.212e-01 1.716e-02 5.132e-03 -1.173e-03 / - -! Reaction index: Chemkin #766; RMG #26764 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), CH2CHO(73); PB9(21), C#CCCCC(1348); -PB9(21)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.590e+01 -1.407e+00 -8.257e-01 -3.203e-02 / - CHEB/ 1.836e+01 2.185e+00 2.027e-01 -8.996e-02 / - CHEB/ -7.409e-02 5.384e-01 2.352e-01 -3.214e-03 / - CHEB/ -3.432e-01 7.413e-02 9.183e-02 3.449e-02 / - CHEB/ -1.952e-01 3.675e-02 1.352e-02 8.068e-03 / - CHEB/ -8.483e-02 1.046e-02 -1.515e-03 -1.418e-03 / - -! Reaction index: Chemkin #767; RMG #26765 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1300); -PB9(21)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.031e+01 9.476e-01 -5.449e-01 -1.630e-01 / - CHEB/ 2.648e+01 7.107e-01 3.159e-01 5.178e-02 / - CHEB/ -1.158e+00 9.402e-02 7.516e-02 4.084e-02 / - CHEB/ -5.530e-01 3.858e-02 2.606e-02 1.418e-02 / - CHEB/ -2.928e-01 3.613e-02 1.711e-02 4.033e-03 / - CHEB/ -1.202e-01 9.063e-03 4.391e-03 9.091e-04 / - -! Reaction index: Chemkin #768; RMG #26957 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), PB10(22); -C8H13O(1572)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.184e+00 -1.130e+00 -4.606e-01 -1.898e-02 / - CHEB/ 7.976e+00 3.053e+00 8.078e-02 -1.894e-02 / - CHEB/ -4.791e-01 7.839e-01 2.914e-02 -3.250e-02 / - CHEB/ -4.654e-01 2.132e-01 2.982e-02 -1.310e-03 / - CHEB/ -1.391e-01 8.099e-02 3.393e-02 1.119e-02 / - CHEB/ -2.414e-02 2.539e-02 1.191e-02 1.551e-03 / - -! Reaction index: Chemkin #769; RMG #26838 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1531); -PB10(22)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.240e+01 1.750e+00 -1.340e-01 -4.285e-02 / - CHEB/ 3.711e+01 1.590e-01 6.835e-02 6.274e-03 / - CHEB/ 3.390e-01 -8.235e-03 -1.299e-03 1.275e-03 / - CHEB/ -8.971e-02 -1.489e-02 -5.959e-03 5.168e-04 / - CHEB/ -7.709e-02 1.514e-02 7.948e-03 2.599e-03 / - CHEB/ -5.009e-03 6.051e-03 4.507e-03 2.580e-03 / - -! Reaction index: Chemkin #770; RMG #26839 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), P3-2(60); PB10(22), PC4H9(264); -PB10(22)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.114e+00 -1.964e+00 -2.950e-01 1.230e-02 / - CHEB/ 1.125e+01 2.201e+00 -1.240e-01 -3.596e-02 / - CHEB/ -2.900e-01 6.570e-01 4.993e-02 -1.911e-02 / - CHEB/ -3.063e-01 1.821e-01 3.232e-02 -5.488e-03 / - CHEB/ -3.598e-02 7.658e-02 1.834e-02 -3.353e-03 / - CHEB/ 9.152e-03 2.188e-02 1.331e-02 -4.652e-04 / - -! Reaction index: Chemkin #771; RMG #26840 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), hcch(101); PB10(22), C6H11O(2185); -PB10(22)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.342e+01 -1.412e+00 -5.975e-01 -3.214e-02 / - CHEB/ 1.739e+01 2.445e+00 1.467e-01 -4.057e-02 / - CHEB/ -1.579e-01 4.228e-01 9.812e-02 -2.994e-02 / - CHEB/ -4.221e-01 9.709e-02 1.069e-01 1.381e-02 / - CHEB/ -8.245e-02 4.436e-02 2.362e-02 8.052e-03 / - CHEB/ 2.086e-02 -6.743e-03 -7.255e-03 1.209e-03 / - -! Reaction index: Chemkin #772; RMG #27032 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), C8H13O(1572); -C8H13O(1583)(+M)<=>C8H13O(1572)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.821e+00 -1.332e+00 -7.530e-01 -3.965e-02 / - CHEB/ 7.660e+00 3.472e+00 1.755e-01 -5.353e-02 / - CHEB/ -3.635e-01 6.362e-01 7.437e-02 -1.281e-02 / - CHEB/ -4.246e-01 1.101e-01 7.308e-02 2.260e-02 / - CHEB/ -1.652e-01 5.510e-02 5.127e-02 1.361e-02 / - CHEB/ -6.233e-02 1.826e-02 4.689e-03 -5.124e-03 / - -! Reaction index: Chemkin #773; RMG #26959 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), CH2CHO(73); C8H13O(1572), C#CCCCC(1348); -C8H13O(1572)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.103e+01 -1.296e+00 -8.497e-01 -4.914e-02 / - CHEB/ 1.357e+01 2.336e+00 2.868e-01 -8.415e-02 / - CHEB/ -3.548e-01 4.218e-01 2.174e-01 2.167e-03 / - CHEB/ -3.053e-01 3.938e-02 8.179e-02 3.405e-02 / - CHEB/ -9.596e-02 2.382e-02 9.868e-03 9.241e-03 / - CHEB/ -4.497e-02 5.026e-03 -3.432e-03 -1.428e-03 / - -! Reaction index: Chemkin #774; RMG #26960 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1300); -C8H13O(1572)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.463e+01 9.853e-01 -5.259e-01 -1.577e-01 / - CHEB/ 2.126e+01 7.178e-01 3.189e-01 5.139e-02 / - CHEB/ -1.406e+00 8.410e-02 7.063e-02 4.011e-02 / - CHEB/ -5.220e-01 2.179e-02 1.679e-02 1.097e-02 / - CHEB/ -2.024e-01 2.555e-02 1.138e-02 2.097e-03 / - CHEB/ -9.043e-02 4.657e-03 2.118e-03 2.399e-04 / - -! Reaction index: Chemkin #775; RMG #27033 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1531); -C8H13O(1583)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.645e+01 1.439e+00 -2.997e-01 -9.434e-02 / - CHEB/ 2.994e+01 4.379e-01 2.039e-01 3.619e-02 / - CHEB/ 2.370e-01 1.625e-02 2.265e-02 1.791e-02 / - CHEB/ -1.410e-02 -2.067e-02 -7.671e-03 1.903e-03 / - CHEB/ -8.197e-02 8.610e-03 3.929e-03 9.674e-04 / - CHEB/ -4.691e-02 3.031e-03 2.384e-03 1.405e-03 / - -! Reaction index: Chemkin #776; RMG #27034 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), P3-2(60); C8H13O(1583), PC4H9(264); -C8H13O(1583)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.553e-01 -2.311e+00 -6.126e-01 -6.999e-03 / - CHEB/ 5.787e+00 2.648e+00 1.584e-02 -7.236e-02 / - CHEB/ -9.144e-02 5.482e-01 1.184e-01 -4.923e-03 / - CHEB/ -1.724e-01 1.132e-01 5.450e-02 4.538e-03 / - CHEB/ -5.795e-02 4.961e-02 2.802e-02 3.654e-03 / - CHEB/ -5.452e-02 9.316e-03 1.421e-02 3.000e-03 / - -! Reaction index: Chemkin #777; RMG #27035 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), hcch(101); C8H13O(1583), C6H11O(2185); -C8H13O(1583)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.353e+00 -1.742e+00 -8.333e-01 -5.398e-02 / - CHEB/ 1.135e+01 2.723e+00 2.478e-01 -6.631e-02 / - CHEB/ -1.925e-01 3.779e-01 1.912e-01 -6.773e-03 / - CHEB/ -3.582e-01 7.740e-02 1.103e-01 2.672e-02 / - CHEB/ -9.611e-02 2.887e-02 7.695e-03 1.116e-02 / - CHEB/ -4.169e-02 -1.912e-03 -4.527e-03 -2.189e-04 / - -! Reaction index: Chemkin #778; RMG #27335 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1531); -C8H13O(1335)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.473e+01 1.808e+00 -1.077e-01 -3.750e-02 / - CHEB/ 4.002e+01 1.227e-01 5.977e-02 1.174e-02 / - CHEB/ 5.477e-01 -2.240e-02 -1.277e-02 -5.111e-03 / - CHEB/ -7.424e-03 -2.180e-02 -1.183e-02 -3.552e-03 / - CHEB/ -1.687e-01 1.642e-02 8.815e-03 2.911e-03 / - CHEB/ -9.935e-02 1.157e-02 8.106e-03 4.373e-03 / - -! Reaction index: Chemkin #779; RMG #27336 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), P3-2(60); C8H13O(1335), PC4H9(264); -C8H13O(1335)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.345e+00 -9.380e-01 -1.938e-01 1.694e-03 / - CHEB/ 1.319e+01 1.408e+00 -1.696e-01 -2.724e-02 / - CHEB/ -1.567e-01 5.021e-01 8.424e-03 -1.778e-02 / - CHEB/ -2.058e-01 1.305e-01 2.574e-02 -1.168e-03 / - CHEB/ -7.330e-02 6.629e-02 1.156e-02 -3.047e-04 / - CHEB/ -4.440e-02 4.208e-02 1.056e-02 -1.570e-03 / - -! Reaction index: Chemkin #780; RMG #27337 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), hcch(101); C8H13O(1335), C6H11O(2185); -C8H13O(1335)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.547e+01 -7.857e-01 -5.807e-01 -4.157e-02 / - CHEB/ 2.007e+01 1.885e+00 1.729e-01 -3.572e-02 / - CHEB/ 8.435e-02 3.336e-01 6.480e-02 -1.651e-02 / - CHEB/ -3.226e-01 7.253e-02 8.111e-02 8.668e-03 / - CHEB/ -1.822e-01 6.104e-02 3.356e-02 7.616e-03 / - CHEB/ -7.562e-02 1.843e-02 1.055e-03 1.339e-03 / - -! Reaction index: Chemkin #781; RMG #27338 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), CH2CHO(73); C8H13O(1335), C#CCCCC(1348); -C8H13O(1335)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.145e+01 -3.544e-01 -6.349e-01 -4.152e-02 / - CHEB/ 1.934e+01 1.162e+00 1.400e-01 -3.333e-02 / - CHEB/ -1.768e-01 4.288e-01 1.297e-01 -1.522e-02 / - CHEB/ -2.196e-01 1.576e-01 6.720e-02 6.126e-03 / - CHEB/ -1.952e-01 5.019e-02 2.453e-02 6.820e-03 / - CHEB/ -1.149e-01 -1.746e-03 4.032e-03 3.717e-03 / - -! Reaction index: Chemkin #782; RMG #27339 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1300); -C8H13O(1335)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.915e+01 1.236e+00 -3.684e-01 -8.696e-02 / - CHEB/ 3.035e+01 5.511e-01 2.135e-01 3.931e-03 / - CHEB/ -1.011e+00 3.419e-02 3.695e-02 2.280e-02 / - CHEB/ -4.735e-01 9.511e-04 7.918e-03 1.028e-02 / - CHEB/ -2.975e-01 1.067e-02 6.306e-03 3.295e-03 / - CHEB/ -1.465e-01 3.740e-03 2.585e-03 1.266e-03 / - -! Reaction index: Chemkin #783; RMG #27639 -! PDep reaction: PDepNetwork #291 -! Flux pairs: C7H8O(4707), C7H8O(1423); -C7H8O(4707)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.001e+00 8.830e-01 -1.725e-01 2.807e-03 / - CHEB/ 2.786e+00 9.286e-01 -4.526e-02 -4.528e-02 / - CHEB/ -3.133e-01 2.284e-01 6.354e-02 -8.469e-03 / - CHEB/ -1.435e-01 4.466e-02 2.796e-02 1.269e-02 / - CHEB/ -1.023e-01 3.715e-02 3.432e-03 7.523e-03 / - CHEB/ -7.211e-02 2.782e-02 2.544e-04 2.715e-03 / - -! Reaction index: Chemkin #784; RMG #28056 -! PDep reaction: PDepNetwork #292 -! Flux pairs: C7H8O(4800), C7H8O(1423); -C7H8O(4800)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.512e+00 1.920e+00 -2.112e-01 -5.047e-02 / - CHEB/ -7.229e-01 6.053e-01 2.964e-02 2.886e-02 / - CHEB/ -4.904e-01 2.278e-01 -4.436e-02 8.427e-03 / - CHEB/ -2.857e-01 1.448e-01 -1.175e-03 -2.827e-03 / - CHEB/ -1.631e-01 7.512e-02 2.119e-02 7.673e-04 / - CHEB/ -9.899e-02 2.549e-02 1.459e-02 1.852e-03 / - -! Reaction index: Chemkin #785; RMG #27969 -! PDep reaction: PDepNetwork #292 -! Flux pairs: C7H8O(4800), C7H8O(4707); -C7H8O(4800)(+M)<=>C7H8O(4707)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.732e+00 3.087e+00 4.205e-02 -7.548e-02 / - CHEB/ -7.650e-01 4.181e-02 5.910e-02 9.220e-02 / - CHEB/ -3.378e-01 2.076e-01 -1.075e-01 1.533e-02 / - CHEB/ -2.798e-01 1.962e-01 -2.438e-02 -2.222e-02 / - CHEB/ -1.818e-01 8.313e-02 1.915e-02 -8.535e-03 / - CHEB/ -8.394e-02 1.686e-02 1.115e-02 1.364e-03 / - -! Reaction index: Chemkin #786; RMG #28378 -! PDep reaction: PDepNetwork #293 -! Flux pairs: C7H8O(4797), C7H8O(1423); -C7H8O(4797)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.824e+00 1.787e+00 -2.184e-01 -5.551e-02 / - CHEB/ 4.213e-01 4.868e-01 5.290e-02 2.247e-02 / - CHEB/ -4.596e-01 1.832e-01 -3.012e-02 1.397e-02 / - CHEB/ -2.819e-01 1.382e-01 -1.005e-02 1.692e-03 / - CHEB/ -1.485e-01 8.977e-02 9.325e-03 1.436e-03 / - CHEB/ -6.924e-02 3.874e-02 9.667e-03 1.199e-03 / - -! Reaction index: Chemkin #787; RMG #28322 -! PDep reaction: PDepNetwork #293 -! Flux pairs: C7H8O(4797), C7H8O(4707); -C7H8O(4797)(+M)<=>C7H8O(4707)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.091e+00 3.037e+00 2.789e-02 -8.819e-02 / - CHEB/ 3.268e-01 -7.511e-02 1.071e-01 8.045e-02 / - CHEB/ -3.636e-01 1.000e-01 -7.823e-02 3.635e-02 / - CHEB/ -3.046e-01 1.573e-01 -3.619e-02 -4.504e-03 / - CHEB/ -1.884e-01 8.992e-02 4.421e-03 -5.471e-03 / - CHEB/ -7.043e-02 2.761e-02 7.357e-03 -6.562e-04 / - -! Reaction index: Chemkin #788; RMG #27971 -! PDep reaction: PDepNetwork #292 -! Flux pairs: C7H8O(4800), C7H8O(4797); -C7H8O(4800)(+M)<=>C7H8O(4797)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.530e+00 3.434e+00 8.739e-02 -2.784e-02 / - CHEB/ 1.148e+00 -1.836e-01 -6.306e-02 3.700e-02 / - CHEB/ 1.103e-01 4.438e-01 -9.938e-02 1.201e-02 / - CHEB/ -3.670e-01 2.069e-01 1.767e-02 -3.376e-02 / - CHEB/ -1.452e-01 2.577e-03 2.776e-02 -9.655e-03 / - CHEB/ 8.775e-03 1.088e-03 3.764e-03 7.513e-03 / - -! Reaction index: Chemkin #789; RMG #28503 -! PDep reaction: PDepNetwork #301 -! Flux pairs: C7H8O(4707), C7H8O(4800); O2(16), O2(16); -O2(16)+C7H8O(4707)(+M)<=>O2(16)+C7H8O(4800)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.034e+01 -2.013e-06 -1.404e-06 -7.928e-07 / - CHEB/ 2.965e+01 1.347e-06 9.402e-07 5.308e-07 / - CHEB/ 1.434e-01 -3.712e-08 -2.590e-08 -1.462e-08 / - CHEB/ 3.866e-02 4.203e-09 2.933e-09 1.656e-09 / - CHEB/ 1.480e-02 4.147e-09 2.894e-09 1.634e-09 / - CHEB/ 6.228e-03 8.034e-10 5.606e-10 3.165e-10 / - -! Reaction index: Chemkin #790; RMG #28504 -! PDep reaction: PDepNetwork #301 -! Flux pairs: C7H8O(4707), C7H8O(4797); O2(16), O2(16); -O2(16)+C7H8O(4707)(+M)<=>O2(16)+C7H8O(4797)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.640e+01 -2.013e-06 -1.404e-06 -7.928e-07 / - CHEB/ 3.263e+01 1.347e-06 9.401e-07 5.307e-07 / - CHEB/ 5.030e-01 -3.715e-08 -2.592e-08 -1.463e-08 / - CHEB/ 7.935e-02 4.207e-09 2.936e-09 1.657e-09 / - CHEB/ 1.543e-02 4.151e-09 2.896e-09 1.635e-09 / - CHEB/ 5.220e-03 8.043e-10 5.612e-10 3.168e-10 / - -! Reaction index: Chemkin #791; RMG #26006 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(4572); C5H5O(1326), C6H8O(4572); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(4572)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.189e+01 8.462e-01 -2.112e-01 1.412e-02 / - CHEB/ -3.414e-01 7.379e-01 -1.875e-02 -6.514e-02 / - CHEB/ -2.350e-01 1.838e-01 6.063e-02 -1.656e-02 / - CHEB/ -1.637e-01 4.385e-03 3.168e-02 1.049e-02 / - CHEB/ -8.381e-02 -1.457e-02 6.045e-03 9.313e-03 / - CHEB/ -3.480e-02 -2.760e-03 -4.432e-04 2.625e-03 / - -! Reaction index: Chemkin #792; RMG #7105 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+2BF_radical_0(2)<=>hydroperoxyl(17)+C8H10O(1374) 4.000000e+10 -0.000 0.161 - -! Reaction index: Chemkin #793; RMG #7114 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 6.0 -O2(16)+2BF_radical_1(4)<=>hydroperoxyl(17)+C8H10O(1374) 4.338000e+13 0.000 17.376 - -! Reaction index: Chemkin #794; RMG #7450 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1374); -2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.204e+00 6.917e-01 -2.234e-01 3.825e-02 / - CHEB/ 1.100e+01 5.122e-01 -1.736e-02 -4.940e-02 / - CHEB/ -2.555e-01 3.235e-01 1.459e-02 -3.162e-02 / - CHEB/ -1.982e-01 1.723e-01 2.570e-02 -1.511e-02 / - CHEB/ -9.513e-02 4.777e-02 3.019e-02 -2.328e-03 / - CHEB/ -3.404e-02 -6.128e-03 2.069e-02 4.479e-03 / - -! Reaction index: Chemkin #795; RMG #7482 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1374); -2BF_radical_1(4)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.349e+00 1.128e+00 -2.610e-01 5.543e-05 / - CHEB/ 1.117e+01 6.067e-01 8.058e-02 -5.986e-02 / - CHEB/ -1.210e-01 9.821e-02 7.716e-02 1.131e-02 / - CHEB/ -1.248e-01 5.421e-02 2.755e-02 1.027e-02 / - CHEB/ -9.886e-02 4.072e-02 1.447e-02 2.485e-03 / - CHEB/ -4.443e-02 5.054e-03 7.338e-03 3.576e-03 / - -! Reaction index: Chemkin #796; RMG #8225 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1374); -2BF_radical_2(6)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.282e+00 -1.151e-01 -1.965e-01 2.357e-02 / - CHEB/ 1.439e+01 9.346e-01 -5.763e-02 -8.199e-03 / - CHEB/ 3.143e-01 4.174e-01 -6.790e-02 -4.002e-02 / - CHEB/ -1.498e-01 2.287e-01 1.204e-02 -2.499e-02 / - CHEB/ -1.276e-01 9.648e-02 4.748e-02 -1.034e-02 / - CHEB/ -5.634e-02 7.720e-03 3.568e-02 -2.128e-04 / - -! Reaction index: Chemkin #797; RMG #8388 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1374); -2BF_radical_3(8)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.707e+01 -1.477e+00 -3.047e-01 2.347e-02 / - CHEB/ 2.035e+01 1.711e+00 -1.886e-01 -2.977e-02 / - CHEB/ 4.728e-01 6.843e-01 -3.951e-02 -6.759e-02 / - CHEB/ 1.321e-02 2.103e-01 6.618e-02 -2.743e-02 / - CHEB/ -6.197e-02 4.284e-02 5.827e-02 3.381e-03 / - CHEB/ -8.424e-02 5.450e-03 2.221e-02 6.349e-03 / - -! Reaction index: Chemkin #798; RMG #8486 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1374); -C8H11O(10)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.481e+00 6.747e-01 -4.505e-01 -3.254e-02 / - CHEB/ 6.318e+00 6.410e-01 1.467e-01 -2.673e-02 / - CHEB/ 2.390e-02 3.039e-01 8.506e-02 -1.306e-02 / - CHEB/ -1.161e-01 1.316e-01 4.104e-02 -3.697e-03 / - CHEB/ -7.693e-02 1.195e-02 1.772e-02 4.826e-03 / - CHEB/ -5.226e-02 -1.492e-02 9.043e-03 7.037e-03 / - -! Reaction index: Chemkin #799; RMG #8626 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1374); -C8H11O(12)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.183e-01 1.312e-01 -6.282e-01 -5.328e-02 / - CHEB/ 6.878e+00 1.161e+00 2.497e-01 -5.214e-02 / - CHEB/ 3.014e-01 2.173e-01 1.027e-01 6.768e-03 / - CHEB/ -7.475e-02 1.205e-01 3.218e-02 -1.492e-03 / - CHEB/ -1.805e-01 4.438e-02 2.642e-02 3.649e-03 / - CHEB/ -1.186e-01 -4.484e-03 1.653e-02 9.311e-03 / - -! Reaction index: Chemkin #800; RMG #8764 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1374); -C8H11O(14)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.671e+00 -1.318e-02 -3.464e-01 -3.046e-02 / - CHEB/ 8.026e+00 1.173e+00 -1.686e-03 -3.014e-02 / - CHEB/ 4.315e-01 3.530e-01 3.230e-02 -1.828e-02 / - CHEB/ -6.746e-02 1.980e-01 7.698e-02 -2.084e-02 / - CHEB/ -1.383e-01 7.935e-02 6.911e-02 9.259e-03 / - CHEB/ -1.027e-01 -2.016e-02 2.332e-02 1.934e-02 / - -! Reaction index: Chemkin #801; RMG #8952 -! PDep reaction: PDepNetwork #41 -! Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); -O2(16)+2BF_radical_0(2)(+M)<=>hydroperoxyl(17)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.173e+00 -1.682e+00 -9.794e-02 5.381e-03 / - CHEB/ 2.999e+00 5.390e-01 -1.537e-01 1.267e-03 / - CHEB/ 2.315e-01 3.240e-01 -6.491e-02 -1.533e-02 / - CHEB/ -1.571e-01 1.308e-01 3.432e-03 -2.100e-02 / - CHEB/ -2.735e-02 3.396e-02 2.365e-02 -1.369e-02 / - CHEB/ 4.638e-02 1.279e-02 1.471e-02 -4.085e-03 / - -! Reaction index: Chemkin #802; RMG #8962 -! PDep reaction: PDepNetwork #42 -! Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); -O2(16)+2BF_radical_1(4)(+M)<=>hydroperoxyl(17)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.448e+00 -1.541e+00 -1.082e-01 -1.856e-03 / - CHEB/ 2.484e+00 7.304e-01 -1.468e-01 -1.506e-02 / - CHEB/ 1.317e-01 3.523e-01 -2.240e-02 -2.667e-02 / - CHEB/ -1.528e-01 7.862e-02 4.089e-02 -1.832e-02 / - CHEB/ -1.164e-02 -5.494e-03 3.356e-02 -2.783e-03 / - CHEB/ 4.777e-02 5.391e-03 9.782e-03 3.548e-03 / - -! Reaction index: Chemkin #803; RMG #36180 -! PDep reaction: PDepNetwork #381 -! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1374), 2BF_peroxyl_1(5); -hydroperoxyl(17)+C8H10O(1374)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.520e+00 2.961e-01 -7.502e-02 -2.884e-04 / - CHEB/ 2.570e+00 5.234e-01 -1.244e-01 -4.562e-03 / - CHEB/ -4.487e-03 3.589e-01 -6.611e-02 -1.199e-02 / - CHEB/ -1.032e-01 1.867e-01 -1.236e-02 -1.497e-02 / - CHEB/ -6.241e-02 7.113e-02 1.399e-02 -1.124e-02 / - CHEB/ -2.915e-02 2.017e-02 1.614e-02 -4.975e-03 / - -! Reaction index: Chemkin #804; RMG #36190 -! PDep reaction: PDepNetwork #382 -! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(1374), 2BF_peroxyl_0(3); -hydroperoxyl(17)+C8H10O(1374)(+M)<=>2BF_peroxyl_0(3)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.462e+00 2.118e-01 -6.974e-02 5.381e-03 / - CHEB/ 4.095e+00 3.835e-01 -1.216e-01 6.619e-03 / - CHEB/ 2.419e-02 2.838e-01 -7.872e-02 -2.460e-03 / - CHEB/ -6.558e-02 1.708e-01 -3.357e-02 -9.764e-03 / - CHEB/ -4.973e-02 8.351e-02 -3.854e-03 -1.131e-02 / - CHEB/ -2.725e-02 3.443e-02 7.361e-03 -8.240e-03 / - -! Reaction index: Chemkin #805; RMG #13957 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1374); -C8H11O(1442)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.017e+01 -3.881e-01 -2.795e-01 3.842e-02 / - CHEB/ 1.510e+01 1.083e+00 -2.896e-02 -3.464e-02 / - CHEB/ 4.636e-01 4.455e-01 -5.947e-02 -4.286e-02 / - CHEB/ -1.299e-01 2.486e-01 1.327e-02 -2.821e-02 / - CHEB/ -1.689e-01 1.022e-01 5.179e-02 -7.627e-03 / - CHEB/ -9.108e-02 7.584e-03 3.863e-02 2.832e-03 / - -! Reaction index: Chemkin #806; RMG #14180 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1374); -C8H11O(1433)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.043e+00 -6.955e-01 -4.631e-01 -2.634e-02 / - CHEB/ 1.399e+01 1.216e+00 3.177e-02 -2.121e-02 / - CHEB/ 3.263e-01 5.166e-01 -1.894e-02 -3.352e-02 / - CHEB/ -9.497e-02 2.918e-01 4.072e-02 -2.217e-02 / - CHEB/ -1.071e-01 9.497e-02 5.427e-02 -4.284e-03 / - CHEB/ -6.662e-02 -1.144e-02 3.216e-02 3.872e-03 / - -! Reaction index: Chemkin #807; RMG #15469 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C8H10O(1374); C3H6(177), H_rad(19); -C3H6(177)+C5H5O(1326)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.936e+00 -5.715e-01 -2.155e-01 -2.280e-02 / - CHEB/ 1.011e+01 5.708e-01 1.614e-01 -2.173e-02 / - CHEB/ 2.471e-01 -1.290e-02 4.536e-02 3.361e-02 / - CHEB/ 7.476e-02 -4.204e-03 -1.112e-03 6.556e-03 / - CHEB/ 3.137e-02 1.589e-02 4.163e-03 -9.769e-04 / - CHEB/ 3.171e-03 -2.164e-03 1.193e-03 1.206e-03 / - -! Reaction index: Chemkin #808; RMG #23769 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(1374); C6H6O(1445), C8H10O(1374); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.415e+01 -1.209e-01 -4.859e-01 -7.601e-02 / - CHEB/ 1.629e+01 1.138e+00 9.685e-02 -2.896e-03 / - CHEB/ -3.586e-01 3.173e-01 7.980e-02 -1.071e-02 / - CHEB/ -2.939e-01 1.096e-01 6.376e-02 5.577e-03 / - CHEB/ -1.847e-01 5.711e-02 2.128e-02 9.093e-03 / - CHEB/ -1.170e-01 2.878e-02 2.109e-04 2.418e-03 / - -! Reaction index: Chemkin #809; RMG #29530 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #810; RMG #29534 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #811; RMG #29536 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 -DUPLICATE - -! Reaction index: Chemkin #812; RMG #29540 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+2BF_radical_1(4)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #813; RMG #29542 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_3(8)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.124 - -! Reaction index: Chemkin #814; RMG #29546 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #815; RMG #29548 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_0(2)<=>C8H10O(1374)+2BF(1) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #816; RMG #29552 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(1374)+2BF(1) 1.500000e+11 0.000 0.000 -DUPLICATE - -! Reaction index: Chemkin #817; RMG #29554 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+C8H11O(10)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #818; RMG #29558 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+C8H11O(10)<=>C8H10O(1374)+2BF(1) 1.225854e+27 -4.376 1.493 - -! Reaction index: Chemkin #819; RMG #29560 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+C8H11O(12)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #820; RMG #29564 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+C8H11O(12)<=>C8H10O(1374)+2BF(1) 1.225854e+27 -4.376 1.481 - -! Reaction index: Chemkin #821; RMG #29566 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+C8H11O(14)<=>C8H10O(1374)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #822; RMG #29570 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+C8H11O(14)<=>C8H10O(1374)+2BF(1) 1.225854e+27 -4.376 1.523 - -! Reaction index: Chemkin #823; RMG #23728 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(4207); C6H6O(1445), C8H10O(4207); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.473e+01 5.354e-01 -2.422e-01 -5.074e-02 / - CHEB/ 1.670e+01 7.176e-01 -3.575e-02 1.468e-02 / - CHEB/ -1.115e-01 3.596e-01 5.175e-02 -4.325e-02 / - CHEB/ -3.005e-01 1.624e-01 7.792e-02 -4.236e-03 / - CHEB/ -1.887e-01 4.223e-02 2.336e-02 1.387e-02 / - CHEB/ -6.333e-02 -3.979e-03 -8.199e-03 5.440e-03 / - -! Reaction index: Chemkin #824; RMG #29688 -! PDep reaction: PDepNetwork #303 -! Flux pairs: C8H10O(4207), C8H10O(1374); -C8H10O(4207)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.988e+00 8.582e-01 -1.638e-01 1.919e-03 / - CHEB/ 2.683e+00 9.868e-01 -6.382e-02 -4.214e-02 / - CHEB/ -4.263e-01 2.856e-01 6.529e-02 -1.372e-02 / - CHEB/ -2.304e-01 7.426e-02 3.566e-02 1.067e-02 / - CHEB/ -1.592e-01 4.816e-02 6.671e-03 7.965e-03 / - CHEB/ -1.067e-01 2.949e-02 7.461e-04 2.962e-03 / - -! Reaction index: Chemkin #825; RMG #30536 -! PDep reaction: PDepNetwork #305 -! Flux pairs: C8H10O(5215), C8H10O(1374); -C8H10O(5215)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.343e+00 1.866e+00 -2.170e-01 -5.269e-02 / - CHEB/ -9.543e-01 6.924e-01 7.778e-02 1.646e-02 / - CHEB/ -7.102e-01 2.642e-01 -1.385e-02 1.067e-02 / - CHEB/ -4.385e-01 1.780e-01 1.137e-02 -5.237e-03 / - CHEB/ -2.613e-01 9.302e-02 2.405e-02 -1.755e-03 / - CHEB/ -1.566e-01 2.682e-02 1.139e-02 1.223e-03 / - -! Reaction index: Chemkin #826; RMG #29612 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(5215); C6H6O(1445), C8H10O(5215); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5215)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.549e+01 6.847e-01 -2.557e-01 -5.322e-02 / - CHEB/ 1.725e+01 8.446e-01 -1.119e-02 -2.207e-03 / - CHEB/ -2.635e-02 3.109e-01 9.162e-02 -3.495e-02 / - CHEB/ -1.334e-01 7.194e-02 8.201e-02 1.493e-02 / - CHEB/ -4.239e-02 -1.756e-02 9.908e-03 2.135e-02 / - CHEB/ -9.069e-03 -2.854e-02 -1.531e-02 4.366e-03 / - -! Reaction index: Chemkin #827; RMG #30402 -! PDep reaction: PDepNetwork #305 -! Flux pairs: C8H10O(5215), C8H10O(4207); -C8H10O(5215)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.920e+00 3.003e+00 3.572e-03 -7.504e-02 / - CHEB/ -7.625e-01 1.003e-01 6.602e-02 7.499e-02 / - CHEB/ -4.315e-01 3.215e-01 -1.032e-01 3.458e-03 / - CHEB/ -3.968e-01 3.261e-01 -1.668e-02 -3.904e-02 / - CHEB/ -2.361e-01 1.443e-01 2.593e-02 -1.386e-02 / - CHEB/ -7.788e-02 1.804e-02 5.104e-03 6.706e-03 / - -! Reaction index: Chemkin #828; RMG #31338 -! PDep reaction: PDepNetwork #372 -! Flux pairs: C8H10O(5230), C8H10O(1374); -C8H10O(5230)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.802e+00 1.712e+00 -2.355e-01 -5.371e-02 / - CHEB/ 1.619e-01 5.755e-01 8.928e-02 8.797e-03 / - CHEB/ -6.349e-01 2.222e-01 2.311e-03 1.626e-02 / - CHEB/ -3.930e-01 1.606e-01 5.736e-03 4.543e-04 / - CHEB/ -2.151e-01 9.618e-02 1.426e-02 -9.920e-04 / - CHEB/ -1.116e-01 3.495e-02 8.944e-03 1.007e-04 / - -! Reaction index: Chemkin #829; RMG #29608 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(5230); C6H6O(1445), C8H10O(5230); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5230)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.795e+01 6.283e-01 -2.503e-01 -5.242e-02 / - CHEB/ 1.810e+01 8.049e-01 -2.275e-02 4.140e-03 / - CHEB/ 6.518e-02 3.389e-01 7.629e-02 -3.985e-02 / - CHEB/ -2.566e-01 1.092e-01 8.305e-02 6.754e-03 / - CHEB/ -8.962e-02 2.600e-03 1.669e-02 1.916e-02 / - CHEB/ 8.765e-03 -2.382e-02 -1.269e-02 5.602e-03 / - -! Reaction index: Chemkin #830; RMG #31186 -! PDep reaction: PDepNetwork #372 -! Flux pairs: C8H10O(5230), C8H10O(4207); -C8H10O(5230)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.383e+00 2.955e+00 -1.815e-02 -8.303e-02 / - CHEB/ 2.061e-01 -3.398e-02 1.265e-01 6.249e-02 / - CHEB/ -4.765e-01 1.870e-01 -6.342e-02 2.812e-02 / - CHEB/ -4.167e-01 2.819e-01 -3.107e-02 -2.306e-02 / - CHEB/ -2.388e-01 1.670e-01 1.288e-02 -2.104e-02 / - CHEB/ -7.204e-02 5.031e-02 1.145e-02 -4.482e-03 / - -! Reaction index: Chemkin #831; RMG #31549 -! PDep reaction: PDepNetwork #373 -! Flux pairs: C8H10O(5316), C8H10O(1374); -C8H10O(5316)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.421e+00 1.666e+00 -2.432e-01 -5.321e-02 / - CHEB/ 6.577e-01 5.547e-01 9.258e-02 6.040e-03 / - CHEB/ -5.814e-01 2.169e-01 8.968e-03 1.713e-02 / - CHEB/ -3.549e-01 1.587e-01 6.583e-03 1.612e-03 / - CHEB/ -2.332e-01 9.457e-02 1.156e-02 -5.461e-04 / - CHEB/ -1.382e-01 3.463e-02 7.012e-03 1.978e-04 / - -! Reaction index: Chemkin #832; RMG #29971 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(5316); C6H6O(1445), C8H10O(5316); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.834e+01 6.150e-01 -2.490e-01 -5.226e-02 / - CHEB/ 1.814e+01 7.946e-01 -2.501e-02 5.700e-03 / - CHEB/ 2.119e-01 3.444e-01 7.262e-02 -4.068e-02 / - CHEB/ -2.480e-01 1.177e-01 8.284e-02 4.946e-03 / - CHEB/ -1.395e-01 7.773e-03 1.806e-02 1.852e-02 / - CHEB/ -2.614e-02 -2.202e-02 -1.202e-02 5.766e-03 / - -! Reaction index: Chemkin #833; RMG #31548 -! PDep reaction: PDepNetwork #373 -! Flux pairs: C8H10O(5316), C8H10O(4207); -C8H10O(5316)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.018e+00 2.945e+00 -3.109e-02 -8.442e-02 / - CHEB/ 6.688e-01 -6.045e-02 1.438e-01 5.639e-02 / - CHEB/ -4.473e-01 1.479e-01 -4.879e-02 3.517e-02 / - CHEB/ -3.903e-01 2.608e-01 -3.141e-02 -1.613e-02 / - CHEB/ -2.628e-01 1.655e-01 7.826e-03 -2.058e-02 / - CHEB/ -1.037e-01 5.527e-02 1.042e-02 -7.088e-03 / - -! Reaction index: Chemkin #834; RMG #30404 -! PDep reaction: PDepNetwork #305 -! Flux pairs: C8H10O(5215), C8H10O(5230); -C8H10O(5215)(+M)<=>C8H10O(5230)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.732e+00 3.482e+00 5.328e-02 -1.745e-02 / - CHEB/ 9.447e-01 -3.075e-01 -4.690e-02 7.828e-03 / - CHEB/ 2.009e-01 5.200e-01 -1.155e-01 1.155e-03 / - CHEB/ -3.895e-01 3.912e-01 2.208e-02 -3.655e-02 / - CHEB/ -1.836e-01 -1.526e-03 5.584e-02 -8.426e-03 / - CHEB/ 4.433e-02 -8.252e-02 -1.164e-02 2.117e-02 / - -! Reaction index: Chemkin #835; RMG #30406 -! PDep reaction: PDepNetwork #305 -! Flux pairs: C8H10O(5215), C8H10O(5316); -C8H10O(5215)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.822e+00 3.525e+00 4.478e-02 -1.371e-02 / - CHEB/ 4.349e-01 -3.567e-01 -2.600e-02 1.877e-03 / - CHEB/ 4.085e-01 4.425e-01 -1.128e-01 2.319e-03 / - CHEB/ -3.180e-01 4.447e-01 -3.340e-03 -3.075e-02 / - CHEB/ -2.597e-01 4.743e-02 6.281e-02 -1.551e-02 / - CHEB/ -1.416e-02 -1.028e-01 2.876e-03 1.984e-02 / - -! Reaction index: Chemkin #836; RMG #31183 -! PDep reaction: PDepNetwork #372 -! Flux pairs: C8H10O(5230), C8H10O(5316); -C8H10O(5230)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.561e+00 3.676e+00 3.082e-02 -1.079e-02 / - CHEB/ 9.041e-01 -4.083e-01 2.034e-02 -8.417e-03 / - CHEB/ 5.018e-02 5.654e-02 -5.490e-02 2.249e-03 / - CHEB/ -1.436e-01 3.430e-01 -6.532e-02 -6.323e-03 / - CHEB/ -1.442e-01 2.962e-01 -9.275e-03 -1.754e-02 / - CHEB/ -6.375e-02 8.286e-02 3.665e-02 -9.398e-03 / - -! Reaction index: Chemkin #837; RMG #12990 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), C8H13O(2200); -PB8(20)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.792e+00 -5.268e-01 -3.140e-01 2.065e-02 / - CHEB/ 1.242e+01 1.706e+00 -1.816e-01 -4.989e-02 / - CHEB/ -5.439e-01 6.128e-01 1.232e-02 -1.975e-02 / - CHEB/ -3.779e-01 2.349e-01 1.150e-02 1.226e-03 / - CHEB/ -1.840e-01 1.458e-01 4.212e-03 -1.398e-03 / - CHEB/ -1.166e-01 7.589e-02 1.176e-02 -1.954e-03 / - -! Reaction index: Chemkin #838; RMG #13017 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), C8H13O(2200); -PB9(21)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.091e+00 -1.607e-01 -1.812e-01 5.415e-02 / - CHEB/ 1.281e+01 3.048e+00 -1.345e-01 -1.265e-01 / - CHEB/ -3.261e-01 2.795e-01 -1.447e-01 -1.718e-03 / - CHEB/ -5.620e-01 8.726e-02 1.286e-01 5.115e-02 / - CHEB/ -3.488e-01 1.044e-01 8.127e-02 -2.880e-02 / - CHEB/ -1.826e-01 2.736e-02 3.285e-03 -1.518e-02 / - -! Reaction index: Chemkin #839; RMG #13044 -! PDep reaction: PDepNetwork #114 -! Flux pairs: H_rad(19), C8H13O(2200); 2BF(1), C8H13O(2200); -H_rad(19)+2BF(1)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.599e+00 -8.727e-01 -2.621e-01 1.631e-02 / - CHEB/ 2.930e+00 1.347e+00 -1.584e-01 -5.061e-02 / - CHEB/ -3.076e-01 5.191e-01 2.642e-02 -2.855e-02 / - CHEB/ -2.594e-01 2.030e-01 3.712e-02 -6.086e-03 / - CHEB/ -1.030e-01 1.112e-01 2.437e-02 -4.426e-03 / - CHEB/ -5.524e-02 4.517e-02 2.097e-02 -2.197e-03 / - -! Reaction index: Chemkin #840; RMG #13075 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), C8H13O(2200); -C8H13O(1572)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.713e+00 3.217e-01 -1.110e-01 1.067e-01 / - CHEB/ 8.245e+00 2.873e+00 -2.590e-01 -2.103e-01 / - CHEB/ -4.807e-01 1.997e-01 -2.475e-02 6.027e-02 / - CHEB/ -4.566e-01 1.289e-01 1.617e-01 8.708e-03 / - CHEB/ -2.356e-01 7.723e-02 4.592e-02 -3.194e-02 / - CHEB/ -1.066e-01 2.396e-02 -1.991e-03 2.835e-03 / - -! Reaction index: Chemkin #841; RMG #26846 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), C8H13O(2200); -PB10(22)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.233e-01 -5.910e-01 -2.805e-01 3.533e-02 / - CHEB/ 8.430e+00 1.744e+00 -1.647e-01 -3.485e-02 / - CHEB/ -8.083e-01 7.961e-01 1.806e-02 -3.185e-02 / - CHEB/ -5.247e-01 3.465e-01 3.083e-02 -1.039e-02 / - CHEB/ -1.970e-01 1.490e-01 1.715e-02 -4.667e-03 / - CHEB/ -6.730e-02 4.631e-02 1.116e-02 -2.450e-03 / - -! Reaction index: Chemkin #842; RMG #27041 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), C8H13O(2200); -C8H13O(1583)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.338e+00 -1.049e+00 -6.205e-01 2.276e-02 / - CHEB/ 3.127e+00 2.351e+00 -6.439e-02 -8.341e-02 / - CHEB/ -6.064e-01 7.755e-01 9.885e-02 -1.604e-02 / - CHEB/ -4.071e-01 2.780e-01 5.647e-02 4.186e-03 / - CHEB/ -2.051e-01 1.126e-01 2.403e-02 1.015e-03 / - CHEB/ -1.160e-01 2.662e-02 1.231e-02 -1.916e-04 / - -! Reaction index: Chemkin #843; RMG #27248 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), C8H13O(2200); -C8H13O(1335)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.695e-01 6.391e-01 -1.746e-01 2.004e-02 / - CHEB/ 1.015e+01 9.068e-01 -1.694e-01 -1.857e-02 / - CHEB/ -8.081e-01 5.190e-01 -4.680e-02 -2.480e-02 / - CHEB/ -4.132e-01 2.820e-01 -5.079e-03 -1.267e-02 / - CHEB/ -2.250e-01 1.542e-01 4.209e-03 -5.288e-03 / - CHEB/ -1.178e-01 7.163e-02 9.551e-03 -2.703e-03 / - -! Reaction index: Chemkin #844; RMG #32959 -! PDep reaction: PDepNetwork #374 -! Flux pairs: C8H13O(2200), hcch(101); C8H13O(2200), C6H11O(2185); -C8H13O(2200)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.415e+01 -1.334e+00 -4.634e-01 7.012e-02 / - CHEB/ 1.906e+01 2.282e+00 1.151e-01 -9.179e-02 / - CHEB/ -1.512e-01 8.687e-01 1.569e-01 -3.943e-02 / - CHEB/ -3.238e-01 1.269e-01 6.442e-02 -7.107e-03 / - CHEB/ -1.948e-01 -5.388e-02 1.308e-02 9.135e-03 / - CHEB/ -4.471e-02 -4.376e-02 -8.508e-04 1.106e-02 / - -! Reaction index: Chemkin #845; RMG #32961 -! PDep reaction: PDepNetwork #374 -! Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1531); -C8H13O(2200)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.650e+01 1.825e+00 -1.054e-01 -4.466e-02 / - CHEB/ 4.016e+01 -1.537e-02 -1.395e-02 -1.009e-02 / - CHEB/ 5.751e-02 -2.405e-03 -3.816e-03 -3.519e-03 / - CHEB/ -2.443e-01 2.148e-02 1.393e-02 6.596e-03 / - CHEB/ -2.354e-01 3.233e-02 2.054e-02 9.408e-03 / - CHEB/ -1.082e-01 1.854e-02 1.097e-02 4.490e-03 / - -! Reaction index: Chemkin #846; RMG #32962 -! PDep reaction: PDepNetwork #374 -! Flux pairs: C8H13O(2200), P3-2(60); C8H13O(2200), PC4H9(264); -C8H13O(2200)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.008e+01 -1.814e+00 -4.041e-01 9.469e-03 / - CHEB/ 1.511e+01 2.035e+00 -1.099e-01 -6.888e-02 / - CHEB/ -4.335e-01 4.729e-01 5.311e-02 -8.757e-03 / - CHEB/ -3.127e-01 1.417e-01 2.045e-02 1.550e-03 / - CHEB/ -1.013e-01 1.168e-01 1.861e-02 -4.366e-03 / - CHEB/ -6.189e-02 5.759e-02 2.202e-02 -1.248e-03 / - -! Reaction index: Chemkin #847; RMG #32963 -! PDep reaction: PDepNetwork #374 -! Flux pairs: C8H13O(2200), CH2CHO(73); C8H13O(2200), C#CCCCC(1348); -C8H13O(2200)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.377e+01 -1.149e+00 -8.109e-01 -4.199e-02 / - CHEB/ 1.988e+01 1.667e+00 1.959e-01 -5.877e-02 / - CHEB/ -4.783e-01 4.846e-01 1.457e-01 -1.002e-02 / - CHEB/ -3.421e-01 1.700e-01 7.623e-02 7.220e-03 / - CHEB/ -2.094e-01 8.288e-02 3.071e-02 5.081e-03 / - CHEB/ -1.095e-01 1.323e-02 7.478e-03 3.226e-03 / - -! Reaction index: Chemkin #848; RMG #32964 -! PDep reaction: PDepNetwork #374 -! Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1300); -C8H13O(2200)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.089e+01 1.230e+00 -3.901e-01 -1.116e-01 / - CHEB/ 3.049e+01 3.733e-01 1.369e-01 -2.930e-03 / - CHEB/ -1.482e+00 7.514e-02 5.320e-02 2.417e-02 / - CHEB/ -6.641e-01 4.781e-02 3.349e-02 1.790e-02 / - CHEB/ -3.468e-01 3.726e-02 2.190e-02 8.894e-03 / - CHEB/ -1.465e-01 1.279e-02 5.579e-03 8.122e-04 / - -! Reaction index: Chemkin #849; RMG #33278 -! PDep reaction: PDepNetwork #375 -! Flux pairs: C5H5O3(1765), O2(16); C5H5O3(1765), C5H5O(1326); -C5H5O3(1765)(+M)<=>O2(16)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.361e+00 -1.382e-01 -3.714e-01 -9.240e-03 / - CHEB/ 3.053e+00 1.194e+00 -6.153e-03 -4.857e-02 / - CHEB/ -1.112e-01 2.939e-01 5.288e-02 -8.530e-03 / - CHEB/ -8.449e-02 1.134e-01 3.804e-02 -6.044e-03 / - CHEB/ -5.417e-02 5.868e-02 2.509e-02 -1.676e-03 / - CHEB/ -3.522e-02 1.090e-02 1.317e-02 1.615e-03 / - -! Reaction index: Chemkin #850; RMG #33205 -! PDep reaction: PDepNetwork #375 -! Flux pairs: C5H5O3(1765), C5H5O3(1619); -C5H5O3(1765)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.843e+00 1.561e+00 -3.440e-01 4.397e-03 / - CHEB/ 1.917e+00 1.141e+00 -2.626e-02 -5.200e-02 / - CHEB/ -4.166e-01 4.159e-01 2.799e-02 -9.851e-03 / - CHEB/ -2.560e-01 1.879e-01 2.064e-02 -5.279e-03 / - CHEB/ -1.430e-01 8.037e-02 1.763e-02 -2.881e-03 / - CHEB/ -5.643e-02 1.325e-02 1.302e-02 -2.034e-04 / - -! Reaction index: Chemkin #851; RMG #33277 -! PDep reaction: PDepNetwork #375 -! Flux pairs: C5H5O3(1765), C5H5O3(1621); -C5H5O3(1765)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.720e+01 3.972e+00 -1.956e-02 -1.078e-02 / - CHEB/ 2.534e+01 -1.053e-02 -7.223e-03 -3.943e-03 / - CHEB/ -1.389e+00 1.002e-03 6.722e-04 3.503e-04 / - CHEB/ -4.200e-01 7.819e-03 5.313e-03 2.845e-03 / - CHEB/ -4.036e-01 7.393e-03 5.019e-03 2.683e-03 / - CHEB/ -2.320e-01 2.121e-03 1.432e-03 7.567e-04 / - -! Reaction index: Chemkin #852; RMG #10471 -! PDep reaction: PDepNetwork #95 -! Flux pairs: C5H5O3(1620), C5H5O3(1765); -C5H5O3(1620)(+M)<=>C5H5O3(1765)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.292e+01 3.959e+00 -2.831e-02 -1.537e-02 / - CHEB/ 2.519e+01 -2.555e-02 -1.727e-02 -9.165e-03 / - CHEB/ -1.700e+00 7.419e-04 5.339e-04 3.167e-04 / - CHEB/ -6.363e-01 1.621e-02 1.091e-02 5.734e-03 / - CHEB/ -2.236e-01 1.490e-02 9.940e-03 5.134e-03 / - CHEB/ -2.420e-02 4.800e-03 3.124e-03 1.531e-03 / - -! Reaction index: Chemkin #853; RMG #29063 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), C8H13O(5152); -C8H13O(1335)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.092e+00 -9.213e-01 -2.783e-01 3.104e-02 / - CHEB/ 1.094e+01 1.487e+00 -2.543e-01 -2.793e-02 / - CHEB/ -7.322e-01 7.362e-01 -3.025e-02 -4.020e-02 / - CHEB/ -3.846e-01 3.456e-01 2.014e-02 -1.636e-02 / - CHEB/ -1.762e-01 1.898e-01 1.101e-02 -3.223e-03 / - CHEB/ -1.136e-01 9.354e-02 1.003e-02 -1.301e-03 / - -! Reaction index: Chemkin #854; RMG #32551 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), C8H13O(5152); -PB8(20)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.055e+00 -1.939e+00 -4.262e-01 2.961e-02 / - CHEB/ 1.305e+01 2.276e+00 -2.277e-01 -5.886e-02 / - CHEB/ -5.570e-01 7.303e-01 2.632e-02 -2.585e-02 / - CHEB/ -3.532e-01 2.654e-01 1.734e-02 -2.697e-03 / - CHEB/ -1.350e-01 1.817e-01 5.177e-03 -2.486e-03 / - CHEB/ -1.147e-01 9.748e-02 1.313e-02 -1.208e-03 / - -! Reaction index: Chemkin #855; RMG #32589 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), C8H13O(5152); -PB9(21)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.069e+00 -1.391e+00 -3.028e-01 6.053e-02 / - CHEB/ 1.316e+01 3.432e+00 -2.636e-01 -1.392e-01 / - CHEB/ -4.293e-01 3.677e-01 -8.010e-02 2.106e-02 / - CHEB/ -5.284e-01 1.785e-01 1.603e-01 2.589e-02 / - CHEB/ -2.970e-01 1.482e-01 5.556e-02 -3.689e-02 / - CHEB/ -1.687e-01 6.102e-02 -2.430e-03 -7.669e-03 / - -! Reaction index: Chemkin #856; RMG #32627 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), C8H13O(5152); -PB10(22)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.778e-01 -2.031e+00 -3.884e-01 4.628e-02 / - CHEB/ 9.115e+00 2.334e+00 -2.199e-01 -4.401e-02 / - CHEB/ -8.359e-01 9.341e-01 4.453e-02 -4.300e-02 / - CHEB/ -5.117e-01 3.739e-01 4.661e-02 -1.290e-02 / - CHEB/ -1.400e-01 1.819e-01 1.493e-02 -3.661e-03 / - CHEB/ -5.495e-02 7.148e-02 7.523e-03 -1.990e-03 / - -! Reaction index: Chemkin #857; RMG #32665 -! PDep reaction: PDepNetwork #114 -! Flux pairs: H_rad(19), C8H13O(5152); 2BF(1), C8H13O(5152); -H_rad(19)+2BF(1)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.405e+00 -2.261e+00 -3.947e-01 2.720e-02 / - CHEB/ 3.550e+00 2.016e+00 -2.272e-01 -6.748e-02 / - CHEB/ -3.872e-01 6.946e-01 5.629e-02 -4.194e-02 / - CHEB/ -2.790e-01 2.496e-01 5.604e-02 -8.742e-03 / - CHEB/ -7.568e-02 1.541e-01 2.533e-02 -3.502e-03 / - CHEB/ -6.310e-02 7.104e-02 1.962e-02 -1.420e-03 / - -! Reaction index: Chemkin #858; RMG #32703 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), C8H13O(5152); -C8H13O(1572)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.621e+00 -8.508e-01 -2.553e-01 9.271e-02 / - CHEB/ 8.531e+00 3.265e+00 -3.746e-01 -1.967e-01 / - CHEB/ -5.848e-01 3.476e-01 5.855e-02 6.171e-02 / - CHEB/ -4.460e-01 1.996e-01 1.718e-01 -1.589e-02 / - CHEB/ -1.862e-01 1.297e-01 3.009e-02 -2.862e-02 / - CHEB/ -9.955e-02 5.759e-02 -5.320e-03 3.270e-03 / - -! Reaction index: Chemkin #859; RMG #32741 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), C8H13O(5152); -C8H13O(1583)(+M)<=>C8H13O(5152)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.198e+00 -2.402e+00 -7.367e-01 3.302e-02 / - CHEB/ 3.703e+00 2.925e+00 -1.145e-01 -8.724e-02 / - CHEB/ -6.856e-01 8.775e-01 1.197e-01 -2.491e-02 / - CHEB/ -4.041e-01 2.975e-01 6.682e-02 1.369e-03 / - CHEB/ -1.547e-01 1.478e-01 1.935e-02 1.583e-03 / - CHEB/ -1.066e-01 5.409e-02 7.707e-03 -5.607e-04 / - -! Reaction index: Chemkin #860; RMG #33801 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), C8H13O(2200); -C8H13O(5152)(+M)<=>C8H13O(2200)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.635e+00 3.791e-01 -9.766e-02 6.639e-03 / - CHEB/ 5.895e+00 6.821e-01 -1.637e-01 5.511e-03 / - CHEB/ -2.887e-01 5.036e-01 -9.468e-02 -8.608e-03 / - CHEB/ -2.562e-01 3.158e-01 -3.346e-02 -1.539e-02 / - CHEB/ -1.735e-01 1.752e-01 -7.927e-04 -1.245e-02 / - CHEB/ -1.047e-01 8.708e-02 9.726e-03 -6.101e-03 / - -! Reaction index: Chemkin #861; RMG #33851 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), hcch(101); C8H13O(5152), C6H11O(2185); -C8H13O(5152)(+M)<=>hcch(101)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.706e+01 -1.449e+00 -5.401e-01 3.187e-02 / - CHEB/ 2.099e+01 2.308e+00 -7.131e-02 -1.107e-01 / - CHEB/ -2.908e-01 4.074e-01 2.425e-01 -2.193e-02 / - CHEB/ -3.300e-01 1.511e-01 7.748e-02 7.973e-03 / - CHEB/ -1.441e-01 7.514e-02 1.133e-02 8.359e-03 / - CHEB/ -8.306e-02 3.239e-02 8.665e-03 -3.746e-03 / - -! Reaction index: Chemkin #862; RMG #33853 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1531); -C8H13O(5152)(+M)<=>H_rad(19)+C8H12O(1531)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.669e+01 1.375e+00 -3.519e-01 -1.263e-01 / - CHEB/ 3.908e+01 2.455e-01 1.179e-01 2.305e-02 / - CHEB/ -1.683e-01 -2.681e-03 7.585e-03 1.045e-02 / - CHEB/ -2.759e-01 3.944e-02 2.107e-02 7.066e-03 / - CHEB/ -2.588e-01 8.211e-02 4.174e-02 1.084e-02 / - CHEB/ -1.472e-01 3.379e-02 1.905e-02 6.749e-03 / - -! Reaction index: Chemkin #863; RMG #33854 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), P3-2(60); C8H13O(5152), PC4H9(264); -C8H13O(5152)(+M)<=>P3-2(60)+PC4H9(264)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.115e+01 -3.119e+00 -5.327e-01 1.758e-02 / - CHEB/ 1.521e+01 2.601e+00 -1.618e-01 -7.505e-02 / - CHEB/ -4.824e-01 5.873e-01 5.945e-02 -2.044e-02 / - CHEB/ -2.958e-01 1.887e-01 3.063e-02 -5.959e-03 / - CHEB/ -6.293e-02 1.625e-01 2.269e-02 -4.286e-03 / - CHEB/ -6.828e-02 8.328e-02 2.274e-02 -1.465e-04 / - -! Reaction index: Chemkin #864; RMG #33855 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), CH2CHO(73); C8H13O(5152), C#CCCCC(1348); -C8H13O(5152)(+M)<=>CH2CHO(73)+C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.443e+01 -2.376e+00 -9.777e-01 -1.159e-02 / - CHEB/ 1.957e+01 2.279e+00 1.476e-01 -9.260e-02 / - CHEB/ -5.674e-01 5.800e-01 1.849e-01 -2.611e-02 / - CHEB/ -3.392e-01 1.969e-01 8.861e-02 8.827e-03 / - CHEB/ -1.722e-01 1.316e-01 2.497e-02 3.742e-03 / - CHEB/ -1.107e-01 4.496e-02 7.287e-03 -1.213e-03 / - -! Reaction index: Chemkin #865; RMG #33856 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1300); -C8H13O(5152)(+M)<=>H_rad(19)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.106e+01 6.208e-01 -6.865e-01 -1.810e-01 / - CHEB/ 2.951e+01 7.123e-01 2.835e-01 1.479e-02 / - CHEB/ -1.639e+00 6.965e-02 6.695e-02 4.098e-02 / - CHEB/ -6.754e-01 7.584e-02 4.045e-02 1.483e-02 / - CHEB/ -3.428e-01 9.149e-02 3.897e-02 4.881e-03 / - CHEB/ -1.720e-01 3.321e-02 1.471e-02 2.055e-03 / - -! Reaction index: Chemkin #866; RMG #35483 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7O2(178)+2BF_radical_3(8)<=>NC3H7O2H(179)+C8H10O(1422) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #867; RMG #35486 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -C3H6OOH1-3(195)+2BF_radical_3(8)<=>NC3H7O2H(179)+C8H10O(1422) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #868; RMG #35487 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7O2(178)+2BF_radical_2(6)<=>NC3H7O2H(179)+C8H10O(1422) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #869; RMG #35490 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -! Multiplied by reaction path degeneracy 2.0 -C3H6OOH1-3(195)+2BF_radical_2(6)<=>NC3H7O2H(179)+C8H10O(1422) 3.941700e+12 -0.039 0.000 - -! Reaction index: Chemkin #870; RMG #35524 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+2BF_radical_3(8)<=>H2(23)+C8H10O(1422) 3.620000e+12 0.000 0.000 - -! Reaction index: Chemkin #871; RMG #35525 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+2BF_radical_2(6)<=>H2(23)+C8H10O(1422) 1.191692e+10 0.568 0.000 - -! Reaction index: Chemkin #872; RMG #35930 -! Template reaction: Disproportionation -! Flux pairs: IC3H7(176), C3H6(177); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 6.0 -hydroperoxyl(17)+IC3H7(176)<=>H2O2(28)+C3H6(177) 4.338000e+13 0.000 5.321 - -! Reaction index: Chemkin #873; RMG #35967 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H6O(1445); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+C6H7O(1325)<=>H2O2(28)+C6H6O(1445) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #874; RMG #35969 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H6O(1445); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -hydroperoxyl(17)+C6H7O(1786)<=>H2O2(28)+C6H6O(1445) 2.169000e+13 0.000 8.331 - -! Reaction index: Chemkin #875; RMG #35972 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R -hydroperoxyl(17)+C8H13O2(2658)<=>H2O2(28)+C8H12O2(2847) 9.445080e+09 0.509 0.000 - -! Reaction index: Chemkin #876; RMG #36045 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+C8H13O2(2658)<=>H2O2(28)+C8H12O2(2871) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #877; RMG #36133 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), C8H10O(1374); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+2BF_radical_0(2)<=>H2O2(28)+C8H10O(1374) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #878; RMG #36137 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1374); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -hydroperoxyl(17)+2BF_radical_1(4)<=>H2O2(28)+C8H10O(1374) 2.169000e+13 0.000 5.413 - -! Reaction index: Chemkin #879; RMG #34034 -! PDep reaction: PDepNetwork #377 -! Flux pairs: O2(16), C5H5O5(5963); C5H5O3(1765), C5H5O5(5963); -O2(16)+C5H5O3(1765)(+M)<=>C5H5O5(5963)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.226e+01 3.384e-01 -9.933e-02 9.088e-03 / - CHEB/ -4.800e-01 5.435e-01 -1.361e-01 -5.201e-04 / - CHEB/ -2.783e-01 3.042e-01 -3.887e-02 -1.998e-02 / - CHEB/ -1.449e-01 1.346e-01 1.010e-02 -1.846e-02 / - CHEB/ -7.838e-02 6.155e-02 1.451e-02 -7.958e-03 / - CHEB/ -4.670e-02 3.372e-02 8.412e-03 -1.948e-03 / - -! Reaction index: Chemkin #880; RMG #33001 -! PDep reaction: PDepNetwork #374 -! Flux pairs: C8H13O(2200), C2H5(127); C8H13O(2200), C6H8O(5930); -C8H13O(2200)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.407e+00 -1.140e+00 -2.320e-01 2.924e-02 / - CHEB/ 1.332e+01 1.176e+00 -2.023e-01 -2.588e-02 / - CHEB/ -4.186e-01 5.953e-01 -1.189e-02 -4.177e-02 / - CHEB/ -2.917e-01 2.836e-01 3.323e-02 -2.133e-02 / - CHEB/ -1.165e-01 1.469e-01 2.345e-02 -6.053e-03 / - CHEB/ -5.822e-02 6.137e-02 1.725e-02 -1.239e-03 / - -! Reaction index: Chemkin #881; RMG #33382 -! PDep reaction: PDepNetwork #36 -! Flux pairs: PB8(20), C2H5(127); PB8(20), C6H8O(5930); -PB8(20)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.852e+00 -2.977e+00 -5.596e-01 1.746e-02 / - CHEB/ 1.564e+01 2.567e+00 -1.376e-01 -7.808e-02 / - CHEB/ -3.044e-01 5.556e-01 6.326e-02 -2.039e-02 / - CHEB/ -2.688e-01 1.859e-01 3.255e-02 -6.954e-03 / - CHEB/ -6.671e-02 1.635e-01 2.478e-02 -4.378e-03 / - CHEB/ -8.272e-02 8.172e-02 2.355e-02 5.720e-05 / - -! Reaction index: Chemkin #882; RMG #33419 -! PDep reaction: PDepNetwork #37 -! Flux pairs: PB9(21), C2H5(127); PB9(21), C6H8O(5930); -PB9(21)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.006e+01 -2.363e+00 -4.024e-01 2.510e-02 / - CHEB/ 1.522e+01 3.113e+00 -2.439e-01 -1.122e-01 / - CHEB/ -2.672e-01 2.619e-01 1.460e-01 2.207e-02 / - CHEB/ -4.451e-01 1.857e-01 1.579e-01 -2.865e-02 / - CHEB/ -1.896e-01 1.176e-01 6.179e-03 -5.340e-03 / - CHEB/ -8.627e-02 3.485e-02 -3.971e-03 1.083e-02 / - -! Reaction index: Chemkin #883; RMG #33456 -! PDep reaction: PDepNetwork #38 -! Flux pairs: PB10(22), C2H5(127); PB10(22), C6H8O(5930); -PB10(22)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.795e+00 -3.150e+00 -5.081e-01 3.656e-02 / - CHEB/ 1.181e+01 2.724e+00 -1.619e-01 -7.353e-02 / - CHEB/ -6.572e-01 8.093e-01 9.801e-02 -4.465e-02 / - CHEB/ -4.407e-01 2.814e-01 6.505e-02 -1.131e-02 / - CHEB/ -3.388e-02 1.467e-01 2.465e-02 -2.828e-03 / - CHEB/ 1.088e-02 4.829e-02 1.235e-02 -3.278e-04 / - -! Reaction index: Chemkin #884; RMG #33493 -! PDep reaction: PDepNetwork #114 -! Flux pairs: 2BF(1), C6H8O(5930); H_rad(19), C2H5(127); -H_rad(19)+2BF(1)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.049e+00 -3.597e+00 -4.888e-01 1.525e-02 / - CHEB/ 6.338e+00 2.199e+00 -1.120e-01 -9.672e-02 / - CHEB/ -1.442e-01 4.928e-01 1.237e-01 -2.995e-02 / - CHEB/ -1.866e-01 1.302e-01 7.473e-02 -2.730e-03 / - CHEB/ 2.235e-02 1.098e-01 3.575e-02 2.802e-04 / - CHEB/ -9.943e-03 4.620e-02 2.109e-02 3.578e-03 / - -! Reaction index: Chemkin #885; RMG #33530 -! PDep reaction: PDepNetwork #123 -! Flux pairs: C8H13O(1572), C2H5(127); C8H13O(1572), C6H8O(5930); -C8H13O(1572)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.369e+00 -1.909e+00 -3.836e-01 3.503e-02 / - CHEB/ 1.061e+01 2.884e+00 -2.639e-01 -1.264e-01 / - CHEB/ -4.101e-01 2.886e-01 2.532e-01 1.725e-02 / - CHEB/ -3.632e-01 1.721e-01 1.266e-01 -2.755e-02 / - CHEB/ -5.338e-02 8.622e-02 -5.610e-03 1.206e-02 / - CHEB/ -1.404e-02 2.205e-02 4.495e-03 6.457e-03 / - -! Reaction index: Chemkin #886; RMG #33567 -! PDep reaction: PDepNetwork #166 -! Flux pairs: C8H13O(1583), C2H5(127); C8H13O(1583), C6H8O(5930); -C8H13O(1583)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.892e-01 -3.492e+00 -8.195e-01 1.427e-02 / - CHEB/ 6.156e+00 3.142e+00 -1.846e-02 -1.034e-01 / - CHEB/ -5.540e-01 7.134e-01 1.685e-01 -2.401e-02 / - CHEB/ -3.503e-01 2.053e-01 8.714e-02 2.339e-03 / - CHEB/ -6.055e-02 1.152e-01 2.948e-02 2.409e-03 / - CHEB/ -4.636e-02 3.894e-02 1.010e-02 -1.325e-04 / - -! Reaction index: Chemkin #887; RMG #33604 -! PDep reaction: PDepNetwork #290 -! Flux pairs: C8H13O(1335), C2H5(127); C8H13O(1335), C6H8O(5930); -C8H13O(1335)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.412e+00 -2.252e+00 -4.119e-01 3.118e-02 / - CHEB/ 1.406e+01 1.967e+00 -2.250e-01 -6.898e-02 / - CHEB/ -4.445e-01 6.672e-01 5.624e-02 -4.186e-02 / - CHEB/ -3.201e-01 2.479e-01 5.385e-02 -9.268e-03 / - CHEB/ -9.055e-02 1.591e-01 2.374e-02 -4.121e-03 / - CHEB/ -6.571e-02 7.567e-02 1.886e-02 -1.893e-03 / - -! Reaction index: Chemkin #888; RMG #33762 -! PDep reaction: PDepNetwork #376 -! Flux pairs: C8H13O(5152), C2H5(127); C8H13O(5152), C6H8O(5930); -C8H13O(5152)(+M)<=>C2H5(127)+C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.199e+00 3.251e-01 -8.700e-02 5.665e-03 / - CHEB/ 1.194e+01 5.344e-01 -1.213e-01 -2.972e-03 / - CHEB/ -3.613e-01 3.398e-01 -4.719e-02 -1.522e-02 / - CHEB/ -2.056e-01 1.834e-01 -1.546e-03 -1.628e-02 / - CHEB/ -1.169e-01 9.052e-02 1.329e-02 -1.044e-02 / - CHEB/ -6.390e-02 3.917e-02 1.394e-02 -4.279e-03 / - -! Reaction index: Chemkin #889; RMG #37403 -! PDep reaction: PDepNetwork #391 -! Flux pairs: C8H10O(5314), C8H10O(1374); -C8H10O(5314)(+M)<=>C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.237e+00 1.327e+00 -3.308e-01 -6.641e-02 / - CHEB/ 8.044e-01 9.703e-01 1.716e-01 1.096e-02 / - CHEB/ -6.475e-01 1.886e-01 1.152e-03 1.826e-02 / - CHEB/ -4.043e-01 1.448e-01 7.842e-03 1.988e-03 / - CHEB/ -2.452e-01 8.738e-02 1.403e-02 4.932e-04 / - CHEB/ -1.356e-01 3.021e-02 5.652e-03 -5.049e-04 / - -! Reaction index: Chemkin #890; RMG #29968 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(5314); C6H6O(1445), C8H10O(5314); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(5314)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.749e+01 6.223e-01 -2.519e-01 -5.334e-02 / - CHEB/ 1.809e+01 7.999e-01 -2.486e-02 3.762e-03 / - CHEB/ 9.982e-02 3.392e-01 7.504e-02 -4.018e-02 / - CHEB/ -2.679e-01 1.115e-01 8.331e-02 6.550e-03 / - CHEB/ -1.211e-01 4.287e-03 1.725e-02 1.914e-02 / - CHEB/ -1.265e-02 -2.315e-02 -1.254e-02 5.593e-03 / - -! Reaction index: Chemkin #891; RMG #37402 -! PDep reaction: PDepNetwork #391 -! Flux pairs: C8H10O(5314), C8H10O(4207); -C8H10O(5314)(+M)<=>C8H10O(4207)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.756e+00 2.498e+00 -1.203e-01 -9.304e-02 / - CHEB/ 8.924e-01 4.137e-01 2.055e-01 6.325e-02 / - CHEB/ -4.725e-01 1.903e-01 -4.913e-02 2.749e-02 / - CHEB/ -4.333e-01 2.655e-01 -1.849e-02 -1.894e-02 / - CHEB/ -2.768e-01 1.497e-01 1.428e-02 -1.532e-02 / - CHEB/ -1.004e-01 4.216e-02 6.231e-03 -3.915e-03 / - -! Reaction index: Chemkin #892; RMG #30405 -! PDep reaction: PDepNetwork #305 -! Flux pairs: C8H10O(5215), C8H10O(5314); -C8H10O(5215)(+M)<=>C8H10O(5314)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.920e+00 3.114e+00 -4.777e-02 -3.546e-02 / - CHEB/ 1.370e+00 1.839e-01 7.177e-02 1.947e-02 / - CHEB/ 7.808e-02 4.071e-01 -1.180e-01 1.195e-02 / - CHEB/ -4.159e-01 3.306e-01 -1.313e-03 -4.215e-02 / - CHEB/ -1.868e-01 3.534e-02 5.259e-02 -1.112e-02 / - CHEB/ 2.534e-02 -5.926e-02 2.099e-04 2.231e-02 / - -! Reaction index: Chemkin #893; RMG #31182 -! PDep reaction: PDepNetwork #372 -! Flux pairs: C8H10O(5230), C8H10O(5314); -C8H10O(5230)(+M)<=>C8H10O(5314)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.029e+00 2.942e+00 -9.207e-02 -1.540e-02 / - CHEB/ 2.269e+00 2.647e-01 1.237e-01 -1.499e-02 / - CHEB/ 1.337e-01 2.932e-01 -4.950e-02 1.424e-02 / - CHEB/ -3.425e-01 3.363e-01 -5.445e-02 -1.003e-02 / - CHEB/ -2.686e-01 1.545e-01 1.318e-02 -2.184e-02 / - CHEB/ -4.065e-02 -1.058e-02 2.664e-02 -3.683e-03 / - -! Reaction index: Chemkin #894; RMG #37320 -! PDep reaction: PDepNetwork #391 -! Flux pairs: C8H10O(5314), C8H10O(5316); -C8H10O(5314)(+M)<=>C8H10O(5316)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.330e+00 2.895e+00 -1.001e-01 -1.129e-02 / - CHEB/ 2.159e+00 2.792e-01 1.281e-01 -2.020e-02 / - CHEB/ 2.515e-01 2.822e-01 -2.887e-02 1.116e-02 / - CHEB/ -2.726e-01 3.184e-01 -5.394e-02 -4.545e-03 / - CHEB/ -3.051e-01 1.698e-01 -1.857e-03 -1.836e-02 / - CHEB/ -1.081e-01 1.401e-02 2.215e-02 -8.403e-03 / - -! Reaction index: Chemkin #895; RMG #23225 -! PDep reaction: PDepNetwork #240 -! Flux pairs: O2(16), C4H5O2(4012); c-C4H5(852), C4H5O2(4012); -O2(16)+c-C4H5(852)(+M)<=>C4H5O2(4012)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.180e+01 1.142e+00 -1.694e-01 8.338e-04 / - CHEB/ -1.169e+00 7.391e-01 8.568e-02 -2.821e-02 / - CHEB/ -3.484e-01 1.135e-01 5.149e-02 6.122e-03 / - CHEB/ -2.015e-02 -3.013e-02 3.032e-03 5.192e-03 / - CHEB/ 3.781e-02 -2.109e-02 -5.618e-03 1.788e-04 / - CHEB/ 1.616e-02 -2.060e-03 -1.360e-03 -3.835e-04 / - -! Reaction index: Chemkin #896; RMG #37886 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), CdCCdCCJdO(406); -C8H11O(14)(+M)<=>C3H6(177)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.324e+00 -1.121e+00 -6.240e-01 5.423e-03 / - CHEB/ 1.018e+01 1.620e+00 2.150e-02 -8.589e-02 / - CHEB/ -2.242e-01 7.093e-01 1.485e-01 -5.718e-02 / - CHEB/ -2.680e-01 2.565e-01 8.710e-02 -2.882e-03 / - CHEB/ -1.906e-01 3.259e-02 3.623e-02 1.478e-02 / - CHEB/ -9.228e-02 -3.074e-02 1.587e-02 9.634e-03 / - -! Reaction index: Chemkin #897; RMG #28863 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(5069); C5H5O(1326), C6H8O(5069); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.048e+01 7.598e-01 -2.068e-01 1.977e-02 / - CHEB/ -3.157e-01 6.885e-01 -4.020e-02 -5.958e-02 / - CHEB/ -6.102e-02 2.072e-01 4.467e-02 -2.292e-02 / - CHEB/ -1.825e-01 2.343e-02 3.055e-02 4.195e-03 / - CHEB/ -1.738e-01 -1.200e-02 8.737e-03 7.795e-03 / - CHEB/ -8.810e-02 -4.692e-03 6.770e-05 3.343e-03 / - -! Reaction index: Chemkin #898; RMG #30359 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(5069); -C6H8O(4572)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.815e+00 3.075e+00 1.836e-02 -3.090e-02 / - CHEB/ -7.100e-02 -2.378e-01 -2.034e-01 4.395e-02 / - CHEB/ 2.656e-01 5.480e-01 -1.230e-01 -5.238e-02 / - CHEB/ -2.319e-01 2.716e-01 9.685e-02 -2.327e-02 / - CHEB/ -2.803e-01 -5.424e-02 4.600e-02 2.405e-02 / - CHEB/ -1.200e-01 -7.053e-02 -2.167e-02 2.040e-03 / - -! Reaction index: Chemkin #899; RMG #26001 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(4568); C5H5O(1326), C6H8O(4568); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(4568)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.042e+01 7.620e-01 -2.069e-01 1.962e-02 / - CHEB/ -2.104e-01 6.899e-01 -3.974e-02 -5.976e-02 / - CHEB/ -5.142e-02 2.067e-01 4.507e-02 -2.279e-02 / - CHEB/ -2.013e-01 2.290e-02 3.060e-02 4.351e-03 / - CHEB/ -1.784e-01 -1.212e-02 8.667e-03 7.846e-03 / - CHEB/ -8.387e-02 -4.660e-03 4.080e-05 3.330e-03 / - -! Reaction index: Chemkin #900; RMG #30356 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(4568); -C6H8O(4572)(+M)<=>C6H8O(4568)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.703e+00 3.074e+00 2.437e-02 -2.908e-02 / - CHEB/ 8.425e-02 -2.351e-01 -2.162e-01 4.177e-02 / - CHEB/ 2.776e-01 5.621e-01 -1.154e-01 -5.410e-02 / - CHEB/ -2.578e-01 2.627e-01 9.984e-02 -2.062e-02 / - CHEB/ -2.856e-01 -5.989e-02 4.196e-02 2.411e-02 / - CHEB/ -1.134e-01 -6.811e-02 -2.241e-02 9.419e-05 / - -! Reaction index: Chemkin #901; RMG #38429 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(5069); -C6H8O(4568)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.900e+00 3.308e+00 -1.729e-01 -6.097e-02 / - CHEB/ 1.252e+00 -3.604e-01 6.015e-02 3.394e-02 / - CHEB/ -8.921e-02 -1.157e-01 -5.292e-02 2.042e-02 / - CHEB/ -1.570e-02 1.830e-01 -4.906e-02 4.706e-03 / - CHEB/ -1.323e-01 2.229e-01 -1.731e-02 -1.469e-02 / - CHEB/ -1.290e-01 1.156e-01 1.865e-02 -1.999e-02 / - -! Reaction index: Chemkin #902; RMG #25999 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(3458); C5H5O(1326), C6H8O(3458); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.282e+01 6.763e-01 -2.033e-01 2.590e-02 / - CHEB/ -1.228e+00 6.134e-01 -5.606e-02 -5.126e-02 / - CHEB/ -4.905e-01 2.050e-01 2.918e-02 -2.512e-02 / - CHEB/ -1.638e-01 3.580e-02 2.602e-02 -8.473e-04 / - CHEB/ -3.128e-02 -6.457e-03 9.648e-03 5.224e-03 / - CHEB/ 1.901e-03 -3.846e-03 8.234e-04 3.044e-03 / - -! Reaction index: Chemkin #903; RMG #30358 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(3458); -C6H8O(4572)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.640e+00 2.285e+00 -6.546e-02 -1.156e-03 / - CHEB/ -9.186e-01 5.037e-01 -1.010e-01 -3.229e-03 / - CHEB/ -4.755e-01 3.213e-01 -5.128e-02 -1.033e-02 / - CHEB/ -2.443e-01 1.475e-01 -4.355e-03 -9.921e-03 / - CHEB/ -9.737e-02 3.586e-02 1.303e-02 -5.443e-03 / - CHEB/ -2.395e-02 -4.601e-03 1.086e-02 -4.913e-04 / - -! Reaction index: Chemkin #904; RMG #38075 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(3458); -C6H8O(5069)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.983e+00 2.072e+00 -6.748e-02 -1.180e-02 / - CHEB/ 1.533e+00 3.395e-01 -1.107e-02 1.360e-02 / - CHEB/ -5.122e-01 1.819e-01 -4.891e-02 -4.969e-03 / - CHEB/ -1.844e-01 1.293e-01 -2.229e-02 -4.811e-03 / - CHEB/ -1.355e-01 6.837e-02 -6.450e-03 -3.840e-03 / - CHEB/ -7.987e-02 2.686e-02 1.374e-03 -2.492e-03 / - -! Reaction index: Chemkin #905; RMG #38431 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(3458); -C6H8O(4568)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.174e+00 2.087e+00 -6.287e-02 -1.037e-02 / - CHEB/ 1.278e+00 3.318e-01 -1.965e-02 1.190e-02 / - CHEB/ -4.741e-01 1.886e-01 -4.837e-02 -4.853e-03 / - CHEB/ -2.007e-01 1.308e-01 -2.195e-02 -4.789e-03 / - CHEB/ -1.422e-01 6.782e-02 -6.009e-03 -3.950e-03 / - CHEB/ -7.624e-02 2.599e-02 1.843e-03 -2.510e-03 / - -! Reaction index: Chemkin #906; RMG #28635 -! PDep reaction: PDepNetwork #279 -! Flux pairs: C7H8O(1423), C7H8O(1844); -C7H8O(1423)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.380e+01 9.408e-01 -2.909e-01 6.360e-02 / - CHEB/ 2.296e+01 8.397e-01 -1.007e-01 -1.385e-02 / - CHEB/ -5.403e-01 3.056e-01 3.920e-02 -1.968e-02 / - CHEB/ -3.197e-01 9.106e-02 5.177e-02 -1.082e-02 / - CHEB/ -1.882e-01 3.336e-02 2.658e-02 -3.226e-03 / - CHEB/ -1.067e-01 1.979e-02 4.503e-03 1.303e-03 / - -! Reaction index: Chemkin #907; RMG #39007 -! PDep reaction: PDepNetwork #404 -! Flux pairs: C6H8O(3458), C6H8O(4568); O2(16), O2(16); -O2(16)+C6H8O(3458)(+M)<=>O2(16)+C6H8O(4568)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.922e+01 -2.586e-06 -1.805e-06 -1.019e-06 / - CHEB/ 3.494e+01 1.722e-06 1.201e-06 6.782e-07 / - CHEB/ 4.515e-01 -4.620e-08 -3.224e-08 -1.820e-08 / - CHEB/ 7.584e-02 6.562e-09 4.579e-09 2.585e-09 / - CHEB/ 1.671e-02 5.306e-09 3.703e-09 2.090e-09 / - CHEB/ 4.613e-03 9.544e-10 6.660e-10 3.760e-10 / - -! Reaction index: Chemkin #908; RMG #39008 -! PDep reaction: PDepNetwork #404 -! Flux pairs: C6H8O(3458), C6H8O(4572); O2(16), O2(16); -O2(16)+C6H8O(3458)(+M)<=>O2(16)+C6H8O(4572)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.208e+01 -2.587e-06 -1.805e-06 -1.019e-06 / - CHEB/ 3.132e+01 1.723e-06 1.202e-06 6.786e-07 / - CHEB/ -1.955e-02 -4.620e-08 -3.224e-08 -1.820e-08 / - CHEB/ -1.237e-02 6.460e-09 4.507e-09 2.545e-09 / - CHEB/ 3.591e-04 5.290e-09 3.691e-09 2.084e-09 / - CHEB/ 8.388e-04 9.597e-10 6.696e-10 3.781e-10 / - -! Reaction index: Chemkin #909; RMG #39009 -! PDep reaction: PDepNetwork #404 -! Flux pairs: C6H8O(3458), C6H8O(5069); O2(16), O2(16); -O2(16)+C6H8O(3458)(+M)<=>O2(16)+C6H8O(5069)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.942e+01 -2.586e-06 -1.804e-06 -1.019e-06 / - CHEB/ 3.578e+01 1.721e-06 1.201e-06 6.780e-07 / - CHEB/ 3.852e-01 -4.613e-08 -3.219e-08 -1.817e-08 / - CHEB/ 6.486e-02 6.593e-09 4.600e-09 2.597e-09 / - CHEB/ 1.174e-02 5.301e-09 3.699e-09 2.088e-09 / - CHEB/ 2.733e-03 9.526e-10 6.647e-10 3.753e-10 / - -! Reaction index: Chemkin #910; RMG #39325 -! PDep reaction: PDepNetwork #402 -! Flux pairs: C6H8O(3458), C5H5O3(1619); O2(16), R1_44(40); -O2(16)+C6H8O(3458)(+M)<=>R1_44(40)+C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.114e+01 -1.110e-06 -7.747e-07 -4.374e-07 / - CHEB/ 1.852e+01 -1.437e-07 -1.003e-07 -5.663e-08 / - CHEB/ 1.285e-01 -1.967e-07 -1.373e-07 -7.750e-08 / - CHEB/ 3.256e-02 -1.091e-07 -7.610e-08 -4.296e-08 / - CHEB/ 1.870e-02 -7.387e-08 -5.154e-08 -2.910e-08 / - CHEB/ 7.759e-03 -4.306e-08 -3.004e-08 -1.696e-08 / - -! Reaction index: Chemkin #911; RMG #58361 -! PDep reaction: PDepNetwork #292 -! Flux pairs: C7H8O(4800), C7H8O(1844); -C7H8O(4800)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.566e+00 1.726e+00 -4.915e-01 -4.557e-03 / - CHEB/ 9.087e+00 1.319e+00 1.192e-01 -3.773e-02 / - CHEB/ -1.416e+00 1.771e-01 1.180e-01 9.334e-03 / - CHEB/ -5.509e-01 -4.187e-02 3.275e-02 1.519e-02 / - CHEB/ -1.471e-01 5.566e-03 -3.867e-03 -7.479e-04 / - CHEB/ -3.034e-02 4.218e-02 -2.966e-03 -4.903e-03 / - -! Reaction index: Chemkin #912; RMG #58266 -! PDep reaction: PDepNetwork #291 -! Flux pairs: C7H8O(4707), C7H8O(1844); -C7H8O(4707)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.363e+01 1.232e+00 -4.572e-01 2.028e-02 / - CHEB/ 2.087e+01 1.133e+00 7.233e-02 -3.129e-02 / - CHEB/ -1.103e+00 1.909e-01 1.119e-01 -1.054e-02 / - CHEB/ -5.677e-01 -1.470e-02 4.681e-02 9.415e-03 / - CHEB/ -2.411e-01 1.421e-02 -4.943e-03 3.102e-03 / - CHEB/ -8.584e-02 4.151e-02 -1.289e-02 -2.331e-03 / - -! Reaction index: Chemkin #913; RMG #58456 -! PDep reaction: PDepNetwork #293 -! Flux pairs: C7H8O(4797), C7H8O(1844); -C7H8O(4797)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.156e+00 1.624e+00 -4.927e-01 1.174e-03 / - CHEB/ 1.186e+01 1.237e+00 9.686e-02 -3.448e-02 / - CHEB/ -1.147e+00 1.789e-01 1.063e-01 5.176e-03 / - CHEB/ -6.105e-01 -4.288e-02 3.889e-02 1.414e-02 / - CHEB/ -1.805e-01 2.829e-03 -1.251e-04 8.971e-04 / - CHEB/ -1.888e-02 4.332e-02 -4.034e-03 -4.637e-03 / - -! Reaction index: Chemkin #914; RMG #34057 -! PDep reaction: PDepNetwork #377 -! Flux pairs: C5H5O3(1765), C5H4O4(5985); O2(16), OH_rad(18); -O2(16)+C5H5O3(1765)(+M)<=>OH_rad(18)+C5H4O4(5985)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.319e+00 -1.529e+00 -1.212e-01 6.988e-03 / - CHEB/ 1.264e+00 7.075e-01 -1.404e-01 -1.242e-02 / - CHEB/ -3.070e-02 3.171e-01 -1.046e-03 -3.102e-02 / - CHEB/ -8.006e-02 9.056e-02 4.309e-02 -1.768e-02 / - CHEB/ 1.519e-02 3.177e-02 2.530e-02 -1.222e-03 / - CHEB/ 2.173e-02 2.361e-02 8.594e-03 2.571e-03 / - -! Reaction index: Chemkin #915; RMG #36388 -! PDep reaction: PDepNetwork #383 -! Flux pairs: C5H5O5(5963), OH_rad(18); C5H5O5(5963), C5H4O4(5985); -C5H5O5(5963)(+M)<=>OH_rad(18)+C5H4O4(5985)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.954e+00 2.562e-01 -6.624e-02 2.017e-03 / - CHEB/ 6.188e+00 4.600e-01 -1.116e-01 -2.033e-04 / - CHEB/ -1.182e-01 3.334e-01 -6.409e-02 -8.328e-03 / - CHEB/ -1.326e-01 1.963e-01 -1.895e-02 -1.261e-02 / - CHEB/ -8.601e-02 9.520e-02 6.087e-03 -1.061e-02 / - CHEB/ -4.776e-02 3.947e-02 1.230e-02 -5.689e-03 / - -! Reaction index: Chemkin #916; RMG #28875 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(5080); C5H5O(1326), C6H8O(5080); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.115e+01 4.823e-01 -3.606e-01 -3.681e-02 / - CHEB/ -1.669e-01 7.857e-01 1.554e-02 -4.265e-02 / - CHEB/ -1.603e-01 1.823e-01 3.652e-02 -2.142e-02 / - CHEB/ -1.807e-01 2.495e-02 3.198e-02 5.243e-03 / - CHEB/ -1.553e-01 1.173e-02 2.061e-02 1.127e-02 / - CHEB/ -9.177e-02 1.337e-02 8.859e-03 6.050e-03 / - -! Reaction index: Chemkin #917; RMG #30357 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(5080); -C6H8O(4572)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.522e+00 1.760e+00 -1.875e-01 9.055e-03 / - CHEB/ 1.351e+00 1.073e+00 -2.307e-01 -9.455e-02 / - CHEB/ -9.911e-02 4.791e-01 8.610e-02 4.306e-03 / - CHEB/ -3.317e-01 2.653e-02 7.035e-03 8.996e-03 / - CHEB/ -2.035e-01 1.196e-02 1.297e-02 -1.345e-02 / - CHEB/ -8.725e-02 1.629e-02 3.086e-02 5.617e-03 / - -! Reaction index: Chemkin #918; RMG #38030 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(5080); -C6H8O(5069)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.990e+00 1.754e+00 -9.943e-02 -2.548e-02 / - CHEB/ 3.954e+00 4.598e-01 -2.663e-01 -2.642e-03 / - CHEB/ 2.409e-01 5.726e-01 -4.804e-02 -5.300e-02 / - CHEB/ -2.126e-01 2.254e-01 8.105e-02 4.542e-03 / - CHEB/ -3.239e-01 4.908e-03 1.861e-02 1.946e-02 / - CHEB/ -1.812e-01 -1.166e-02 -1.271e-02 -6.531e-03 / - -! Reaction index: Chemkin #919; RMG #38428 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(5080); -C6H8O(4568)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.203e+00 1.759e+00 -9.736e-02 -2.341e-02 / - CHEB/ 3.708e+00 4.672e-01 -2.741e-01 -6.111e-03 / - CHEB/ 2.628e-01 5.796e-01 -4.114e-02 -5.282e-02 / - CHEB/ -2.381e-01 2.178e-01 8.159e-02 6.636e-03 / - CHEB/ -3.293e-01 1.281e-03 1.560e-02 1.868e-02 / - CHEB/ -1.735e-01 -9.705e-03 -1.246e-02 -7.835e-03 / - -! Reaction index: Chemkin #920; RMG #40289 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(3458); -C6H8O(5080)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.692e+00 8.270e-01 -1.803e-01 -1.112e-03 / - CHEB/ 3.355e+00 1.057e+00 -1.462e-01 -3.326e-02 / - CHEB/ -4.674e-01 3.963e-01 -9.797e-03 -1.891e-02 / - CHEB/ -2.459e-01 1.303e-01 8.670e-03 -1.174e-03 / - CHEB/ -1.370e-01 6.419e-02 4.958e-03 -2.984e-04 / - CHEB/ -7.589e-02 3.814e-02 7.366e-03 -1.323e-03 / - -! Reaction index: Chemkin #921; RMG #39906 -! PDep reaction: PDepNetwork #413 -! Flux pairs: C5H4O4(5985), OH_rad(18); C5H4O4(5985), C5H3O3(7177); -C5H4O4(5985)(+M)<=>OH_rad(18)+C5H3O3(7177)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.196e+00 1.842e+00 -6.934e-02 -1.430e-02 / - CHEB/ 1.839e+00 1.869e-01 7.995e-02 1.429e-02 / - CHEB/ -2.839e-01 -1.849e-02 -5.847e-03 8.670e-04 / - CHEB/ -5.087e-02 -8.738e-03 -4.089e-03 -7.363e-04 / - CHEB/ -5.228e-02 -1.647e-03 -7.150e-04 -1.195e-04 / - CHEB/ -3.583e-02 -1.509e-03 -4.447e-04 -6.517e-05 / - -! Reaction index: Chemkin #922; RMG #31303 -! PDep reaction: PDepNetwork #279 -! Flux pairs: C7H8O(1423), C7H8O(3872); -C7H8O(1423)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.087e+01 1.082e+00 -2.948e-01 5.664e-02 / - CHEB/ 2.455e+01 1.031e+00 -9.369e-02 -2.371e-02 / - CHEB/ 2.597e-02 3.801e-01 5.085e-02 -2.223e-02 / - CHEB/ -2.804e-01 1.017e-01 5.745e-02 -9.982e-03 / - CHEB/ -3.112e-01 2.674e-02 2.585e-02 -2.326e-03 / - CHEB/ -1.958e-01 1.526e-02 1.316e-03 1.285e-03 / - -! Reaction index: Chemkin #923; RMG #38954 -! PDep reaction: PDepNetwork #398 -! Flux pairs: C7H8O(1844), C7H8O(3872); -C7H8O(1844)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.347e+01 1.793e+00 -1.312e-01 8.226e-03 / - CHEB/ 1.808e+01 5.160e-01 4.604e-02 1.656e-02 / - CHEB/ -8.101e-01 1.133e-01 -2.548e-02 7.571e-03 / - CHEB/ -2.507e-01 6.401e-02 -1.167e-02 -1.681e-03 / - CHEB/ -1.245e-01 4.091e-02 1.546e-03 -4.040e-03 / - CHEB/ -8.516e-02 2.085e-02 4.998e-03 -2.868e-03 / - -! Reaction index: Chemkin #924; RMG #26003 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(4569); C5H5O(1326), C6H8O(4569); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.217e+01 -9.049e-01 -2.612e-01 1.905e-02 / - CHEB/ -1.991e-01 1.148e+00 -9.616e-02 -5.904e-02 / - CHEB/ -3.939e-01 4.405e-01 1.683e-02 -1.691e-02 / - CHEB/ -2.937e-01 1.251e-01 1.828e-02 4.975e-03 / - CHEB/ -1.455e-01 2.067e-02 1.094e-02 3.685e-03 / - CHEB/ -5.083e-02 -4.758e-03 8.718e-03 1.428e-04 / - -! Reaction index: Chemkin #925; RMG #30360 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(4569); -C6H8O(4572)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.708e+00 8.720e-01 -3.968e-02 2.315e-02 / - CHEB/ 1.985e+00 8.781e-01 -2.917e-01 -5.798e-02 / - CHEB/ -3.351e-01 7.187e-01 5.581e-02 -9.733e-03 / - CHEB/ -4.931e-01 1.268e-01 2.645e-02 -2.294e-03 / - CHEB/ -2.206e-01 1.725e-02 1.442e-02 -3.369e-03 / - CHEB/ -6.849e-02 8.717e-03 1.108e-02 9.104e-03 / - -! Reaction index: Chemkin #926; RMG #38097 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(4569); -C6H8O(5069)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.806e+00 1.058e+00 4.320e-02 -1.634e-02 / - CHEB/ 4.866e+00 7.033e-02 -2.903e-01 3.077e-02 / - CHEB/ 2.216e-01 7.239e-01 -6.456e-02 -6.233e-02 / - CHEB/ -3.480e-01 2.738e-01 9.748e-02 3.514e-03 / - CHEB/ -3.332e-01 -2.521e-02 1.429e-02 1.726e-02 / - CHEB/ -1.404e-01 -2.330e-02 -1.715e-02 -9.325e-03 / - -! Reaction index: Chemkin #927; RMG #38501 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(4569); -C6H8O(4568)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.030e+00 1.054e+00 4.520e-02 -1.415e-02 / - CHEB/ 4.617e+00 8.490e-02 -2.983e-01 2.730e-02 / - CHEB/ 2.347e-01 7.329e-01 -5.724e-02 -6.206e-02 / - CHEB/ -3.743e-01 2.659e-01 9.673e-02 5.531e-03 / - CHEB/ -3.371e-01 -2.691e-02 1.151e-02 1.592e-02 / - CHEB/ -1.330e-01 -2.042e-02 -1.602e-02 -9.925e-03 / - -! Reaction index: Chemkin #928; RMG #38729 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), C6H8O(4569); -C6H8O(3458)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.930e+00 3.475e-01 -6.857e-02 -3.592e-04 / - CHEB/ 1.362e+01 6.060e-01 -1.055e-01 -3.397e-03 / - CHEB/ -4.132e-01 3.889e-01 -4.633e-02 -1.033e-02 / - CHEB/ -2.918e-01 1.802e-01 2.625e-03 -9.563e-03 / - CHEB/ -1.288e-01 5.126e-02 1.772e-02 -4.007e-03 / - CHEB/ -4.346e-02 4.211e-03 1.192e-02 1.027e-03 / - -! Reaction index: Chemkin #929; RMG #40282 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(4569); -C6H8O(5080)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.365e+00 -1.409e-01 -2.186e-01 9.147e-03 / - CHEB/ 6.232e+00 1.288e+00 -2.096e-01 -9.311e-02 / - CHEB/ -9.268e-02 5.464e-01 6.962e-02 1.519e-02 / - CHEB/ -4.157e-01 9.237e-02 -6.722e-03 2.440e-03 / - CHEB/ -2.686e-01 5.750e-02 1.710e-02 -9.986e-03 / - CHEB/ -1.273e-01 3.209e-02 2.661e-02 7.356e-03 / - -! Reaction index: Chemkin #930; RMG #40616 -! PDep reaction: PDepNetwork #417 -! Flux pairs: O2(16), C5H3O5(7308); C5H3O3(7177), C5H3O5(7308); -O2(16)+C5H3O3(7177)(+M)<=>C5H3O5(7308)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.088e+01 1.338e+00 -1.423e-01 -5.921e-03 / - CHEB/ -1.478e+00 7.035e-01 1.127e-01 -1.281e-02 / - CHEB/ -2.593e-01 -1.876e-02 3.028e-02 1.299e-02 / - CHEB/ 6.987e-03 -2.945e-02 -8.757e-03 9.779e-04 / - CHEB/ -1.476e-02 2.762e-03 7.157e-04 -5.549e-04 / - CHEB/ -3.044e-02 -1.390e-03 1.635e-03 1.167e-03 / - -! Reaction index: Chemkin #931; RMG #41442 -! PDep reaction: PDepNetwork #425 -! Flux pairs: C5H3O3(7265), C5H3O3(7177); -C5H3O3(7265)(+M)<=>C5H3O3(7177)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.877e+00 2.354e+00 -9.997e-02 1.113e-02 / - CHEB/ 1.119e+01 5.657e-01 -1.239e-01 2.542e-03 / - CHEB/ -1.875e-01 3.069e-01 -3.099e-02 -1.579e-02 / - CHEB/ -2.218e-01 1.062e-01 2.053e-02 -1.345e-02 / - CHEB/ -1.234e-01 7.304e-03 2.584e-02 -3.385e-03 / - CHEB/ -3.348e-02 -1.729e-02 1.279e-02 2.981e-03 / - -! Reaction index: Chemkin #932; RMG #40557 -! PDep reaction: PDepNetwork #415 -! Flux pairs: C5H3O3(7177), CO(108); C5H3O3(7177), C4H3O2(7266); -C5H3O3(7177)(+M)<=>CO(108)+C4H3O2(7266)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.304e+00 3.316e-01 -1.078e-01 -4.251e-03 / - CHEB/ 7.880e+00 5.832e-01 -1.115e-01 1.168e-03 / - CHEB/ -2.967e-01 2.945e-01 -4.312e-02 -1.782e-02 / - CHEB/ -1.083e-01 9.866e-02 8.650e-03 -1.058e-02 / - CHEB/ -2.631e-02 5.654e-03 1.561e-02 -1.696e-03 / - CHEB/ 1.052e-03 -1.399e-02 6.767e-03 2.129e-03 / - -! Reaction index: Chemkin #933; RMG #41441 -! PDep reaction: PDepNetwork #425 -! Flux pairs: C5H3O3(7265), CO(108); C5H3O3(7265), C4H3O2(7266); -C5H3O3(7265)(+M)<=>CO(108)+C4H3O2(7266)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.712e+00 1.642e+00 -1.093e-01 -2.024e-02 / - CHEB/ 1.219e+00 4.176e-01 1.084e-01 1.141e-02 / - CHEB/ -2.143e-01 -4.700e-02 4.308e-03 7.779e-03 / - CHEB/ -9.628e-02 -1.159e-02 -3.084e-03 4.083e-04 / - CHEB/ -5.669e-02 -2.464e-03 -5.553e-04 2.698e-04 / - CHEB/ -1.713e-02 -2.586e-03 -1.480e-03 -3.906e-04 / - -! Reaction index: Chemkin #934; RMG #41627 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(4207); -2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(4207)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.730e+00 4.731e-01 -4.840e-01 -2.313e-02 / - CHEB/ 1.419e+01 7.197e-01 1.789e-01 -3.141e-02 / - CHEB/ -2.029e-01 3.872e-01 8.508e-02 -1.096e-02 / - CHEB/ -1.999e-01 2.032e-01 4.888e-02 -5.082e-03 / - CHEB/ -1.153e-01 2.434e-02 2.434e-02 5.184e-03 / - CHEB/ -4.995e-02 -3.828e-02 6.281e-03 6.174e-03 / - -! Reaction index: Chemkin #935; RMG #9892 -! PDep reaction: PDepNetwork #90 -! Flux pairs: C6H7O(1325), C6H7O(1777); -C6H7O(1325)(+M)<=>C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.903e-01 3.010e-01 -2.270e-02 -2.644e-02 / - CHEB/ 8.275e+00 8.529e-01 -2.232e-01 2.976e-02 / - CHEB/ -3.372e-01 4.224e-01 -3.472e-02 -2.253e-02 / - CHEB/ -2.481e-01 2.548e-01 -7.274e-03 -1.589e-02 / - CHEB/ -1.355e-01 1.113e-01 1.106e-02 -6.224e-03 / - CHEB/ -6.704e-02 4.147e-02 1.066e-02 -9.385e-04 / - -! Reaction index: Chemkin #936; RMG #10059 -! PDep reaction: PDepNetwork #92 -! Flux pairs: C6H7O(1785), C6H7O(1777); -C6H7O(1785)(+M)<=>C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.184e-01 2.755e-01 -1.664e-02 -2.698e-02 / - CHEB/ 9.310e+00 8.421e-01 -2.301e-01 3.340e-02 / - CHEB/ -2.159e-01 4.129e-01 -3.841e-02 -2.003e-02 / - CHEB/ -1.973e-01 2.573e-01 -1.132e-02 -1.553e-02 / - CHEB/ -1.661e-01 1.142e-01 9.375e-03 -6.417e-03 / - CHEB/ -1.119e-01 4.325e-02 1.074e-02 -1.458e-03 / - -! Reaction index: Chemkin #937; RMG #41973 -! PDep reaction: PDepNetwork #427 -! Flux pairs: C6H7O(1777), C6H7O(1786); -C6H7O(1777)(+M)<=>C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.586e+00 2.268e-01 -7.230e-02 5.962e-03 / - CHEB/ 6.972e+00 4.057e-01 -1.237e-01 6.834e-03 / - CHEB/ -4.579e-02 2.912e-01 -7.576e-02 -3.354e-03 / - CHEB/ -7.510e-02 1.690e-01 -2.985e-02 -9.883e-03 / - CHEB/ -4.577e-02 8.184e-02 -3.765e-03 -9.449e-03 / - CHEB/ -2.279e-02 3.682e-02 3.603e-03 -5.210e-03 / - -! Reaction index: Chemkin #938; RMG #17116 -! PDep reaction: PDepNetwork #189 -! Flux pairs: C6H7O(1912), C6H7O(1777); -C6H7O(1912)(+M)<=>C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.069e+00 4.420e-01 -1.256e-01 6.603e-03 / - CHEB/ 2.413e+00 7.496e-01 -1.902e-01 1.537e-03 / - CHEB/ 1.668e-01 4.532e-01 -7.979e-02 -1.788e-02 / - CHEB/ -2.467e-01 1.975e-01 -3.282e-03 -1.996e-02 / - CHEB/ -1.481e-01 6.609e-02 1.584e-02 -9.227e-03 / - CHEB/ -3.168e-02 2.658e-02 7.598e-03 -2.032e-04 / - -! Reaction index: Chemkin #939; RMG #18221 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+2BF_radical_2(6)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #940; RMG #18227 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+2BF_radical_1(4)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #941; RMG #18233 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+2BF_radical_3(8)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #942; RMG #18239 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+2BF_radical_0(2)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #943; RMG #18245 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+C8H11O(10)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #944; RMG #18251 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+C8H11O(12)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #945; RMG #18257 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+C8H11O(14)<=>C6H6O(1445)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #946; RMG #30738 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1777), C6H6O(1445); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+C6H7O(1777)<=>hydroperoxyl(17)+C6H6O(1445) 3.778032e+10 0.509 0.000 - -! Reaction index: Chemkin #947; RMG #35968 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1777), C6H6O(1445); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+C6H7O(1777)<=>H2O2(28)+C6H6O(1445) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #948; RMG #41640 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1777); -2BF_radical_0(2)(+M)<=>C2H4(103)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.655e-01 -4.879e-01 -3.332e-01 2.211e-02 / - CHEB/ 8.607e+00 1.363e+00 -4.166e-02 -6.201e-02 / - CHEB/ -3.187e-01 4.881e-01 7.742e-02 -1.867e-02 / - CHEB/ -2.135e-01 1.977e-01 4.394e-02 -2.326e-03 / - CHEB/ -1.233e-01 3.941e-02 2.724e-02 -7.612e-04 / - CHEB/ -6.284e-02 -2.429e-02 1.267e-02 1.127e-03 / - -! Reaction index: Chemkin #949; RMG #41949 -! PDep reaction: PDepNetwork #427 -! Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(1445); -C6H7O(1777)(+M)<=>H_rad(19)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.876e+00 1.311e-01 -1.174e-02 -1.110e-02 / - CHEB/ 1.319e+01 4.366e-01 -1.407e-01 3.147e-02 / - CHEB/ -7.636e-02 2.510e-01 -4.930e-02 -3.694e-03 / - CHEB/ -1.061e-01 1.379e-01 -1.323e-02 -8.832e-03 / - CHEB/ -6.912e-02 6.597e-02 1.628e-03 -6.859e-03 / - CHEB/ -3.967e-02 3.010e-02 4.418e-03 -4.017e-03 / - -! Reaction index: Chemkin #950; RMG #42649 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -hydroperoxyl(17)+C8H13O2(2841)<=>H2O2(28)+C8H12O2(3210) 1.210000e+13 0.000 0.866 - -! Reaction index: Chemkin #951; RMG #40617 -! PDep reaction: PDepNetwork #417 -! Flux pairs: C5H3O3(7177), C4H3O4(7310); O2(16), CO(108); -O2(16)+C5H3O3(7177)(+M)<=>CO(108)+C4H3O4(7310)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.413e+01 -1.115e-03 -7.773e-04 -4.382e-04 / - CHEB/ 1.969e+01 -1.508e-04 -1.049e-04 -5.894e-05 / - CHEB/ 1.648e-01 -8.441e-04 -5.882e-04 -3.313e-04 / - CHEB/ 5.703e-02 -2.117e-04 -1.475e-04 -8.303e-05 / - CHEB/ 6.289e-03 -2.734e-05 -1.895e-05 -1.056e-05 / - CHEB/ -5.391e-04 7.082e-05 4.938e-05 2.784e-05 / - -! Reaction index: Chemkin #952; RMG #41363 -! PDep reaction: PDepNetwork #424 -! Flux pairs: C5H3O5(7308), CO(108); C5H3O5(7308), C4H3O4(7310); -C5H3O5(7308)(+M)<=>CO(108)+C4H3O4(7310)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.298e+01 1.999e+00 -7.884e-04 -4.444e-04 / - CHEB/ 2.540e+01 -1.709e-04 -1.189e-04 -6.681e-05 / - CHEB/ 2.202e-01 -8.569e-04 -5.972e-04 -3.363e-04 / - CHEB/ 5.584e-02 -2.160e-04 -1.505e-04 -8.471e-05 / - CHEB/ -7.135e-02 -2.580e-05 -1.787e-05 -9.948e-06 / - CHEB/ -6.677e-02 7.464e-05 5.204e-05 2.934e-05 / - -! Reaction index: Chemkin #953; RMG #42156 -! PDep reaction: PDepNetwork #429 -! Flux pairs: O2(16), C4H3O4(7310); C4H3O2(7266), C4H3O4(7310); -O2(16)+C4H3O2(7266)(+M)<=>C4H3O4(7310)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.089e+01 1.393e+00 -1.613e-01 -8.175e-03 / - CHEB/ -1.379e+00 6.293e-01 1.312e-01 -1.152e-02 / - CHEB/ -2.857e-01 -6.153e-04 3.216e-02 1.345e-02 / - CHEB/ 5.038e-03 -3.285e-02 -9.170e-03 1.433e-03 / - CHEB/ 8.569e-03 -1.839e-03 -3.060e-03 -8.777e-04 / - CHEB/ -1.769e-02 2.130e-03 1.213e-03 4.977e-04 / - -! Reaction index: Chemkin #954; RMG #43287 -! PDep reaction: PDepNetwork #229 -! Flux pairs: C5H5O(1326), C5H5O(1347); R1_44(40), R1_44(40); -R1_44(40)+C5H5O(1326)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.713e+00 -2.801e-01 -1.276e-01 -2.668e-02 / - CHEB/ 1.323e+01 1.647e-01 6.806e-02 7.180e-03 / - CHEB/ 3.724e-01 7.672e-02 2.180e-02 -5.565e-03 / - CHEB/ 4.857e-03 -3.075e-02 -1.108e-02 5.307e-04 / - CHEB/ -4.286e-02 -5.195e-03 2.546e-03 3.540e-03 / - CHEB/ -2.175e-02 -1.211e-03 8.535e-04 6.895e-04 / - -! Reaction index: Chemkin #955; RMG #43481 -! PDep reaction: PDepNetwork #228 -! Flux pairs: C5H5O(1326), C6H7O(1786); R1_44(40), H_rad(19); -R1_44(40)+C5H5O(1326)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.172e+00 -1.349e+00 -2.007e-01 -1.135e-02 / - CHEB/ 5.432e+00 8.546e-01 -2.073e-02 -3.210e-02 / - CHEB/ 3.612e-01 2.863e-01 4.376e-02 -7.282e-03 / - CHEB/ -7.078e-02 3.056e-02 4.688e-02 -5.677e-04 / - CHEB/ -2.752e-02 -1.948e-02 2.228e-02 8.907e-04 / - CHEB/ 2.280e-02 -3.886e-03 1.405e-04 1.800e-03 / - -! Reaction index: Chemkin #956; RMG #43482 -! PDep reaction: PDepNetwork #228 -! Flux pairs: C5H5O(1326), C6H7O(1325); R1_44(40), H_rad(19); -R1_44(40)+C5H5O(1326)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.482e+00 -6.578e-01 -2.300e-01 -2.514e-02 / - CHEB/ 1.044e+01 4.049e-01 9.359e-02 -2.464e-02 / - CHEB/ 2.988e-01 1.340e-01 3.162e-02 -9.341e-04 / - CHEB/ 3.702e-02 -6.737e-03 9.845e-03 1.445e-03 / - CHEB/ 1.460e-02 -3.107e-02 2.683e-03 5.387e-03 / - CHEB/ 6.621e-03 -7.794e-04 -1.534e-03 2.880e-03 / - -! Reaction index: Chemkin #957; RMG #27564 -! PDep reaction: PDepNetwork #279 -! Flux pairs: C7H8O(1423), C7H8O(4796); -C7H8O(1423)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.294e+00 -2.918e-02 -2.229e-01 -4.529e-02 / - CHEB/ 1.284e+01 6.608e-01 -5.694e-03 3.561e-02 / - CHEB/ -1.457e-01 2.691e-01 -7.228e-02 6.443e-03 / - CHEB/ -1.938e-01 1.739e-01 -1.395e-02 -8.044e-03 / - CHEB/ -1.261e-01 9.201e-02 1.922e-02 -4.396e-03 / - CHEB/ -7.624e-02 3.346e-02 1.634e-02 -1.348e-03 / - -! Reaction index: Chemkin #958; RMG #27653 -! PDep reaction: PDepNetwork #291 -! Flux pairs: C7H8O(4707), C7H8O(4796); -C7H8O(4707)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.448e+00 1.122e+00 4.410e-02 -6.496e-02 / - CHEB/ 1.119e+01 1.125e-01 4.156e-02 1.064e-01 / - CHEB/ -2.089e-01 2.647e-01 -1.062e-01 1.453e-02 / - CHEB/ -2.989e-01 2.231e-01 -5.734e-03 -2.532e-02 / - CHEB/ -2.048e-01 8.826e-02 3.856e-02 -1.019e-02 / - CHEB/ -9.831e-02 1.535e-02 2.256e-02 8.674e-04 / - -! Reaction index: Chemkin #959; RMG #27970 -! PDep reaction: PDepNetwork #292 -! Flux pairs: C7H8O(4800), C7H8O(4796); -C7H8O(4800)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.262e+00 1.482e+00 4.154e-02 -3.290e-02 / - CHEB/ 1.831e+00 5.426e-01 -1.315e-01 7.979e-02 / - CHEB/ -3.490e-01 5.708e-01 -6.463e-02 -1.638e-02 / - CHEB/ -3.732e-01 2.001e-01 4.507e-02 -4.197e-02 / - CHEB/ -1.305e-01 5.265e-02 5.663e-02 7.494e-05 / - CHEB/ -6.291e-02 6.302e-03 1.204e-02 5.974e-03 / - -! Reaction index: Chemkin #960; RMG #28379 -! PDep reaction: PDepNetwork #293 -! Flux pairs: C7H8O(4797), C7H8O(4796); -C7H8O(4797)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.809e+00 1.514e+00 7.099e-02 -2.177e-02 / - CHEB/ 3.267e+00 1.212e-01 -1.111e-01 6.006e-02 / - CHEB/ 4.252e-02 5.883e-01 -9.059e-02 9.222e-03 / - CHEB/ -4.351e-01 2.317e-01 3.474e-02 -3.695e-02 / - CHEB/ -1.861e-01 3.040e-02 4.516e-02 -8.265e-03 / - CHEB/ -3.269e-02 1.423e-02 1.946e-02 7.979e-03 / - -! Reaction index: Chemkin #961; RMG #58562 -! PDep reaction: PDepNetwork #468 -! Flux pairs: C7H8O(4796), C7H8O(1844); -C7H8O(4796)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.707e+01 -3.411e-01 -5.437e-01 3.123e-02 / - CHEB/ 2.278e+01 1.538e+00 5.359e-02 -3.925e-02 / - CHEB/ -1.095e+00 2.619e-01 1.130e-01 -5.754e-03 / - CHEB/ -4.633e-01 -4.220e-02 3.674e-02 9.568e-03 / - CHEB/ -9.963e-02 -5.294e-03 -7.382e-03 -9.701e-04 / - CHEB/ -1.070e-02 4.319e-02 -7.024e-03 -3.425e-03 / - -! Reaction index: Chemkin #962; RMG #7113 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+2BF_radical_1(4)<=>hydroperoxyl(17)+C8H10O(1397) 4.000000e+10 -0.000 0.250 - -! Reaction index: Chemkin #963; RMG #7121 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 4.0 -O2(16)+2BF_radical_2(6)<=>hydroperoxyl(17)+C8H10O(1397) 4.119040e+14 -1.084 4.489 - -! Reaction index: Chemkin #964; RMG #7481 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1397); -2BF_radical_1(4)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.990e+00 1.095e+00 -2.601e-01 3.728e-03 / - CHEB/ 1.091e+01 6.174e-01 7.177e-02 -6.203e-02 / - CHEB/ -1.634e-01 1.087e-01 7.889e-02 8.111e-03 / - CHEB/ -1.404e-01 5.791e-02 2.899e-02 9.976e-03 / - CHEB/ -1.031e-01 4.172e-02 1.467e-02 2.634e-03 / - CHEB/ -4.570e-02 5.366e-03 7.709e-03 3.622e-03 / - -! Reaction index: Chemkin #965; RMG #7513 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1397); -2BF_radical_2(6)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.938e+00 7.681e-01 1.086e-01 -8.045e-04 / - CHEB/ 1.088e+01 2.381e-01 -1.722e-01 3.850e-02 / - CHEB/ -1.908e-01 2.582e-01 -1.039e-01 -7.516e-04 / - CHEB/ -2.024e-01 1.694e-01 -3.482e-02 -9.131e-03 / - CHEB/ -1.129e-01 9.968e-02 -7.990e-04 -2.089e-02 / - CHEB/ -3.948e-02 3.889e-02 1.390e-02 -1.733e-02 / - -! Reaction index: Chemkin #966; RMG #7946 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1397); -2BF_radical_0(2)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.762e+00 -3.073e-01 -1.983e-01 -2.332e-03 / - CHEB/ 1.340e+01 1.111e+00 -4.195e-02 2.220e-03 / - CHEB/ 1.880e-01 4.173e-01 -4.056e-02 -5.163e-03 / - CHEB/ -1.805e-01 2.338e-01 5.688e-04 -2.001e-02 / - CHEB/ -1.223e-01 1.067e-01 3.359e-02 -1.831e-02 / - CHEB/ -5.821e-02 1.123e-02 3.139e-02 -4.438e-03 / - -! Reaction index: Chemkin #967; RMG #8365 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1397); -2BF_radical_3(8)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.125e+01 -8.032e-01 1.298e-02 6.612e-03 / - CHEB/ 1.725e+01 9.349e-01 -3.094e-01 2.118e-02 / - CHEB/ 1.371e-01 5.994e-01 -1.231e-01 -3.252e-02 / - CHEB/ -5.844e-02 2.373e-01 5.934e-03 -2.560e-02 / - CHEB/ -7.464e-02 7.642e-02 3.156e-02 -1.664e-02 / - CHEB/ -6.623e-02 2.796e-02 1.889e-02 -6.363e-03 / - -! Reaction index: Chemkin #968; RMG #8513 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1397); -C8H11O(10)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.083e+00 4.910e-01 -6.325e-02 -3.411e-02 / - CHEB/ 6.940e+00 5.367e-01 -9.403e-02 5.600e-02 / - CHEB/ 2.252e-01 3.473e-01 -6.655e-02 -8.436e-03 / - CHEB/ -8.390e-02 1.627e-01 -7.722e-03 -1.622e-02 / - CHEB/ -6.779e-02 6.323e-02 1.421e-02 -2.213e-02 / - CHEB/ -5.002e-02 1.832e-02 2.314e-02 -1.361e-02 / - -! Reaction index: Chemkin #969; RMG #8653 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1397); -C8H11O(12)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.874e+00 -1.188e-01 -2.161e-01 -4.279e-02 / - CHEB/ 7.483e+00 1.191e+00 -8.870e-03 2.265e-02 / - CHEB/ 5.143e-01 2.315e-01 -2.031e-02 1.695e-02 / - CHEB/ -2.243e-02 1.581e-01 -1.864e-02 -8.343e-03 / - CHEB/ -1.656e-01 1.062e-01 2.437e-02 -2.298e-02 / - CHEB/ -1.133e-01 2.955e-02 3.279e-02 -1.053e-02 / - -! Reaction index: Chemkin #970; RMG #8791 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1397); -C8H11O(14)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.134e+00 -6.921e-01 2.667e-02 1.608e-02 / - CHEB/ 6.920e+00 1.071e+00 -2.470e-01 1.723e-02 / - CHEB/ 7.110e-02 6.461e-01 -6.860e-02 -2.985e-02 / - CHEB/ -2.186e-01 2.885e-01 8.835e-03 -1.612e-02 / - CHEB/ -1.816e-01 1.135e-01 1.998e-02 -9.378e-03 / - CHEB/ -9.722e-02 2.152e-02 1.890e-02 -6.160e-03 / - -! Reaction index: Chemkin #971; RMG #8961 -! PDep reaction: PDepNetwork #42 -! Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); -O2(16)+2BF_radical_1(4)(+M)<=>hydroperoxyl(17)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.155e+00 -1.547e+00 -1.073e-01 -1.741e-03 / - CHEB/ 2.381e+00 7.236e-01 -1.468e-01 -1.455e-02 / - CHEB/ 1.105e-01 3.537e-01 -2.449e-02 -2.624e-02 / - CHEB/ -1.595e-01 8.256e-02 3.933e-02 -1.854e-02 / - CHEB/ -1.436e-02 -3.675e-03 3.351e-02 -3.303e-03 / - CHEB/ 4.735e-02 5.203e-03 1.027e-02 3.286e-03 / - -! Reaction index: Chemkin #972; RMG #8971 -! PDep reaction: PDepNetwork #43 -! Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); -O2(16)+2BF_radical_2(6)(+M)<=>hydroperoxyl(17)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.988e+00 -1.394e+00 -8.815e-02 -4.754e-03 / - CHEB/ 2.115e+00 9.344e-01 -9.677e-02 -1.848e-02 / - CHEB/ -4.394e-02 3.941e-01 2.989e-02 -2.099e-02 / - CHEB/ -2.018e-01 3.265e-02 6.815e-02 -3.847e-03 / - CHEB/ -1.677e-02 -5.092e-02 3.334e-02 1.032e-02 / - CHEB/ 4.602e-02 -1.475e-02 1.025e-03 8.821e-03 / - -! Reaction index: Chemkin #973; RMG #49686 -! PDep reaction: PDepNetwork #512 -! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1397), 2BF_peroxyl_1(5); -hydroperoxyl(17)+C8H10O(1397)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.414e+00 2.895e-01 -7.368e-02 -2.234e-04 / - CHEB/ 2.936e+00 5.136e-01 -1.229e-01 -4.226e-03 / - CHEB/ -1.857e-02 3.560e-01 -6.701e-02 -1.138e-02 / - CHEB/ -1.060e-01 1.889e-01 -1.447e-02 -1.450e-02 / - CHEB/ -6.493e-02 7.431e-02 1.240e-02 -1.121e-02 / - CHEB/ -3.065e-02 2.185e-02 1.567e-02 -5.228e-03 / - -! Reaction index: Chemkin #974; RMG #49676 -! PDep reaction: PDepNetwork #511 -! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1397), 2BF_peroxyl_2(7); -hydroperoxyl(17)+C8H10O(1397)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.475e+00 4.014e-01 -6.049e-02 -4.743e-03 / - CHEB/ 2.786e+00 7.016e-01 -9.348e-02 -1.144e-02 / - CHEB/ -2.399e-01 4.616e-01 -3.336e-02 -1.371e-02 / - CHEB/ -2.109e-01 2.154e-01 1.613e-02 -1.100e-02 / - CHEB/ -1.051e-01 5.757e-02 3.198e-02 -3.993e-03 / - CHEB/ -4.117e-02 -3.598e-03 2.318e-02 1.940e-03 / - -! Reaction index: Chemkin #975; RMG #13932 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1397); -C8H11O(1442)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.779e+00 5.009e-01 4.061e-02 2.332e-02 / - CHEB/ 1.159e+01 3.780e-01 -1.538e-01 6.756e-03 / - CHEB/ -5.682e-02 2.798e-01 -9.982e-02 -7.316e-03 / - CHEB/ -1.870e-01 1.863e-01 -3.490e-02 -1.283e-02 / - CHEB/ -1.533e-01 1.062e-01 3.574e-03 -1.803e-02 / - CHEB/ -7.316e-02 4.042e-02 1.690e-02 -1.395e-02 / - -! Reaction index: Chemkin #976; RMG #14157 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1397); -C8H11O(1433)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.795e+00 1.052e-01 -1.774e-01 -4.231e-02 / - CHEB/ 1.051e+01 5.431e-01 -8.761e-02 1.697e-02 / - CHEB/ -1.428e-01 3.878e-01 -5.247e-02 -1.095e-03 / - CHEB/ -1.339e-01 2.449e-01 -4.329e-03 -9.013e-03 / - CHEB/ -9.073e-02 1.010e-01 9.938e-03 -1.436e-02 / - CHEB/ -5.086e-02 1.896e-02 1.404e-02 -1.150e-02 / - -! Reaction index: Chemkin #977; RMG #15468 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C8H10O(1397); C3H6(177), H_rad(19); -C3H6(177)+C5H5O(1326)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.643e+00 -6.002e-01 -2.185e-01 -1.962e-02 / - CHEB/ 9.869e+00 5.925e-01 1.576e-01 -2.674e-02 / - CHEB/ 2.138e-01 -5.842e-03 5.107e-02 3.372e-02 / - CHEB/ 6.023e-02 -4.233e-03 1.158e-04 7.992e-03 / - CHEB/ 2.653e-02 1.579e-02 3.798e-03 -8.987e-04 / - CHEB/ 1.394e-03 -2.264e-03 1.239e-03 1.175e-03 / - -! Reaction index: Chemkin #978; RMG #49677 -! PDep reaction: PDepNetwork #511 -! Flux pairs: C8H10O(1397), C8H10O(1422); hydroperoxyl(17), hydroperoxyl(17); -hydroperoxyl(17)+C8H10O(1397)(+M)<=>hydroperoxyl(17)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.243e-01 -1.403e+00 -8.164e-02 -5.514e-03 / - CHEB/ 6.986e+00 9.366e-01 -9.345e-02 -1.736e-02 / - CHEB/ 1.296e-01 4.154e-01 2.468e-02 -1.900e-02 / - CHEB/ -1.807e-01 4.355e-02 6.711e-02 -4.105e-03 / - CHEB/ -4.512e-03 -5.679e-02 3.653e-02 9.658e-03 / - CHEB/ 5.655e-02 -2.353e-02 2.460e-03 9.272e-03 / - -! Reaction index: Chemkin #979; RMG #36184 -! PDep reaction: PDepNetwork #381 -! Flux pairs: C8H10O(1374), C8H10O(1397); hydroperoxyl(17), hydroperoxyl(17); -hydroperoxyl(17)+C8H10O(1374)(+M)<=>hydroperoxyl(17)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.458e+00 -1.557e+00 -9.956e-02 -3.297e-03 / - CHEB/ 6.226e+00 7.232e-01 -1.419e-01 -1.456e-02 / - CHEB/ 3.740e-01 3.790e-01 -3.116e-02 -2.411e-02 / - CHEB/ -1.245e-01 1.029e-01 3.568e-02 -1.859e-02 / - CHEB/ -9.252e-04 -2.676e-03 3.687e-02 -4.679e-03 / - CHEB/ 5.779e-02 -2.670e-03 1.420e-02 3.150e-03 / - -! Reaction index: Chemkin #980; RMG #36863 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(1397); -C8H10O(1374)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.613e+01 1.787e+00 -4.836e-01 3.137e-02 / - CHEB/ 2.461e+01 8.720e-01 6.510e-02 -8.009e-02 / - CHEB/ -5.765e-01 2.563e-01 6.607e-02 -4.046e-03 / - CHEB/ -3.536e-01 1.214e-01 1.772e-02 4.701e-03 / - CHEB/ -2.553e-01 9.852e-02 4.508e-03 -3.359e-03 / - CHEB/ -1.651e-01 5.035e-02 8.559e-03 -2.521e-03 / - -! Reaction index: Chemkin #981; RMG #44907 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(8037); -C8H10O(1374)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.770e+01 1.632e+00 -5.479e-01 8.542e-03 / - CHEB/ 2.480e+01 8.271e-01 7.783e-02 -6.087e-02 / - CHEB/ -6.652e-01 1.997e-01 5.034e-02 -5.252e-03 / - CHEB/ -4.933e-01 1.178e-01 2.112e-02 7.393e-03 / - CHEB/ -3.046e-01 1.086e-01 8.641e-03 -1.534e-03 / - CHEB/ -1.546e-01 5.771e-02 8.115e-03 -3.349e-03 / - -! Reaction index: Chemkin #982; RMG #45169 -! PDep reaction: PDepNetwork #492 -! Flux pairs: C8H10O(8037), C8H10O(1397); -C8H10O(8037)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.016e+00 8.600e-01 -1.680e-01 5.989e-04 / - CHEB/ 2.729e+00 1.000e+00 -7.499e-02 -4.409e-02 / - CHEB/ -3.888e-01 3.007e-01 5.721e-02 -1.597e-02 / - CHEB/ -2.021e-01 8.882e-02 3.006e-02 9.107e-03 / - CHEB/ -1.390e-01 6.185e-02 2.258e-03 7.037e-03 / - CHEB/ -9.211e-02 4.070e-02 -2.710e-03 2.293e-03 / - -! Reaction index: Chemkin #983; RMG #45932 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 4.0 -2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(1397)+2BF(1) 4.210600e+14 -0.550 0.000 - -! Reaction index: Chemkin #984; RMG #45933 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+2BF_radical_2(6)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #985; RMG #45938 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+2BF_radical_1(4)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #986; RMG #45943 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.163 - -! Reaction index: Chemkin #987; RMG #45944 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+2BF_radical_3(8)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.107 - -! Reaction index: Chemkin #988; RMG #45949 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(1397)+2BF(1) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #989; RMG #45950 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(1397)+2BF(1) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #990; RMG #45955 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+C8H11O(10)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #991; RMG #45956 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O(10)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #992; RMG #45961 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+C8H11O(12)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #993; RMG #45962 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O(12)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #994; RMG #45967 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+C8H11O(14)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #995; RMG #45968 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O(14)<=>C8H10O(1397)+2BF(1) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #996; RMG #26002 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.320e+01 3.438e-01 -6.436e-02 2.052e-03 / - CHEB/ -9.530e-01 5.732e-01 -9.185e-02 -2.543e-03 / - CHEB/ -4.647e-01 3.328e-01 -2.564e-02 -9.493e-03 / - CHEB/ -2.204e-01 1.270e-01 1.367e-02 -7.092e-03 / - CHEB/ -9.047e-02 2.404e-02 1.732e-02 -7.320e-04 / - CHEB/ -3.685e-02 -1.865e-03 7.121e-03 2.298e-03 / -DUPLICATE - -! Reaction index: Chemkin #997; RMG #38314 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(3457); -C6H8O(4572)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.604e+00 7.423e-01 -1.207e-01 1.188e-02 / - CHEB/ 3.474e+00 1.074e+00 -1.229e-01 -1.461e-02 / - CHEB/ -6.522e-01 4.742e-01 3.004e-02 -1.704e-02 / - CHEB/ -5.430e-01 1.038e-01 5.015e-02 -2.028e-03 / - CHEB/ -2.841e-01 -4.979e-03 2.028e-02 6.128e-03 / - CHEB/ -1.113e-01 -7.376e-03 -3.805e-04 2.760e-03 / - -! Reaction index: Chemkin #998; RMG #38373 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(3457); -C6H8O(5069)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.041e+00 5.488e-01 -9.208e-02 1.455e-02 / - CHEB/ 7.542e+00 8.151e-01 -1.220e-01 -7.031e-03 / - CHEB/ -2.694e-01 4.144e-01 5.589e-03 -1.131e-02 / - CHEB/ -4.414e-01 1.149e-01 3.990e-02 -5.056e-03 / - CHEB/ -3.421e-01 1.383e-03 2.563e-02 3.308e-03 / - CHEB/ -1.689e-01 -1.193e-02 6.107e-03 3.761e-03 / - -! Reaction index: Chemkin #999; RMG #38432 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(3457); -C6H8O(4568)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.846e-01 5.629e-01 -8.652e-02 1.784e-02 / - CHEB/ 7.247e+00 8.076e-01 -1.316e-01 -1.202e-02 / - CHEB/ -2.526e-01 4.206e-01 9.284e-03 -9.951e-03 / - CHEB/ -4.626e-01 1.146e-01 4.047e-02 -4.815e-03 / - CHEB/ -3.469e-01 5.169e-04 2.519e-02 3.192e-03 / - CHEB/ -1.633e-01 -1.193e-02 5.903e-03 3.733e-03 / - -! Reaction index: Chemkin #1000; RMG #46221 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(3458); -C6H8O(3457)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.863e+00 4.134e-01 -9.717e-02 5.949e-03 / - CHEB/ 1.297e+01 6.644e-01 -1.297e-01 -4.951e-03 / - CHEB/ -4.255e-01 3.726e-01 -3.695e-02 -1.686e-02 / - CHEB/ -2.587e-01 1.462e-01 1.102e-02 -1.185e-02 / - CHEB/ -1.107e-01 3.679e-02 1.639e-02 -2.503e-03 / - CHEB/ -3.848e-02 5.913e-03 7.198e-03 1.861e-03 / - -! Reaction index: Chemkin #1001; RMG #40362 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(3457); -C6H8O(5080)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.895e+00 -2.919e-02 -3.349e-01 -2.599e-02 / - CHEB/ 8.024e+00 1.142e+00 -2.596e-02 -1.952e-02 / - CHEB/ -3.560e-01 3.449e-01 -3.291e-03 2.251e-03 / - CHEB/ -4.613e-01 7.823e-02 2.515e-02 -4.155e-03 / - CHEB/ -3.260e-01 2.312e-02 3.113e-02 1.917e-03 / - CHEB/ -1.655e-01 1.360e-02 1.585e-02 4.202e-03 / - -! Reaction index: Chemkin #1002; RMG #46342 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(4569); -C6H8O(3457)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.682e+00 -1.077e+00 -1.125e-01 2.630e-02 / - CHEB/ 1.471e+01 1.330e+00 -1.294e-01 -7.902e-03 / - CHEB/ -3.189e-01 5.437e-01 -2.940e-02 -4.624e-02 / - CHEB/ -4.634e-01 8.073e-02 -1.889e-02 -3.750e-02 / - CHEB/ -2.359e-01 -6.217e-03 2.723e-04 -4.281e-03 / - CHEB/ -5.917e-02 3.746e-02 2.892e-02 1.703e-02 / - -! Reaction index: Chemkin #1003; RMG #43485 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.322e+01 3.467e-01 -6.681e-02 7.589e-04 / - CHEB/ -9.232e-01 5.789e-01 -9.654e-02 -4.970e-03 / - CHEB/ -4.384e-01 3.378e-01 -2.959e-02 -1.156e-02 / - CHEB/ -1.988e-01 1.308e-01 1.083e-02 -8.696e-03 / - CHEB/ -7.404e-02 2.653e-02 1.557e-02 -1.834e-03 / - CHEB/ -2.534e-02 -4.120e-04 6.146e-03 1.661e-03 / -DUPLICATE - -! Reaction index: Chemkin #1004; RMG #46764 -! PDep reaction: PDepNetwork #491 -! Flux pairs: C8H10O(1397), C8H10O(1422); -C8H10O(1397)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.546e+01 1.385e+00 -3.326e-01 4.684e-02 / - CHEB/ 2.296e+01 1.219e+00 -1.346e-02 -6.470e-02 / - CHEB/ -1.049e+00 3.709e-01 9.298e-02 -2.175e-02 / - CHEB/ -5.008e-01 4.868e-02 4.433e-02 2.510e-03 / - CHEB/ -2.189e-01 1.147e-02 -2.817e-03 2.596e-04 / - CHEB/ -1.029e-01 2.787e-02 -9.905e-03 -3.560e-03 / - -! Reaction index: Chemkin #1005; RMG #47741 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(1422); -C8H10O(1884)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.390e+00 2.772e+00 -1.156e-01 1.563e-02 / - CHEB/ -1.897e-01 9.782e-01 -2.699e-02 -2.586e-02 / - CHEB/ -9.023e-01 2.894e-01 7.898e-02 -1.695e-02 / - CHEB/ -3.726e-01 -3.799e-02 4.653e-02 8.839e-03 / - CHEB/ -1.115e-01 -7.081e-02 -2.544e-03 1.026e-02 / - CHEB/ -3.630e-02 -1.599e-02 -1.394e-02 6.605e-04 / - -! Reaction index: Chemkin #1006; RMG #23822 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(1884); C6H6O(1445), C8H10O(1884); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1884)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.325e+01 5.820e-01 -4.351e-01 -3.975e-02 / - CHEB/ 2.220e+01 1.380e+00 2.659e-01 -5.159e-02 / - CHEB/ 9.836e-02 6.671e-02 1.634e-01 5.875e-02 / - CHEB/ -1.321e-01 -1.201e-01 -3.240e-02 1.736e-02 / - CHEB/ -9.812e-03 7.686e-03 -2.105e-02 -1.425e-02 / - CHEB/ -1.306e-03 2.320e-02 1.031e-02 2.448e-04 / - -! Reaction index: Chemkin #1007; RMG #44918 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(1884); -C8H10O(1374)(+M)<=>C8H10O(1884)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.138e+01 2.295e+00 -4.507e-01 -1.139e-02 / - CHEB/ 2.726e+01 1.195e+00 1.574e-01 -8.012e-02 / - CHEB/ 2.231e-03 1.623e-01 8.968e-02 2.832e-02 / - CHEB/ -2.665e-01 -3.400e-03 2.068e-02 1.562e-02 / - CHEB/ -2.109e-01 3.503e-02 1.707e-02 -3.371e-03 / - CHEB/ -1.445e-01 3.068e-02 1.635e-02 -5.154e-04 / - -! Reaction index: Chemkin #1008; RMG #47740 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(1397); -C8H10O(1884)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.130e+00 2.799e+00 -2.139e-01 2.527e-02 / - CHEB/ -1.218e+00 6.505e-01 -3.246e-03 -5.505e-02 / - CHEB/ -5.564e-01 2.265e-01 5.343e-02 -1.413e-02 / - CHEB/ -3.130e-01 7.815e-02 3.315e-02 4.894e-03 / - CHEB/ -2.005e-01 4.076e-02 1.473e-02 4.693e-03 / - CHEB/ -1.219e-01 1.486e-02 9.859e-03 2.323e-03 / - -! Reaction index: Chemkin #1009; RMG #47786 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(8037); -C8H10O(1884)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.578e+00 2.644e+00 -3.002e-01 -1.059e-02 / - CHEB/ -1.048e+00 6.809e-01 3.292e-02 -3.266e-02 / - CHEB/ -6.605e-01 1.855e-01 3.776e-02 -1.558e-02 / - CHEB/ -4.660e-01 8.758e-02 3.773e-02 7.071e-03 / - CHEB/ -2.602e-01 5.798e-02 2.062e-02 6.544e-03 / - CHEB/ -1.182e-01 2.306e-02 1.012e-02 1.403e-03 / - -! Reaction index: Chemkin #1010; RMG #47639 -! PDep reaction: PDepNetwork #492 -! Flux pairs: C8H10O(8037), C8H10O(1422); -C8H10O(8037)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.440e+01 1.346e+00 -4.389e-01 1.257e-02 / - CHEB/ 2.168e+01 1.227e+00 1.690e-02 -4.195e-02 / - CHEB/ -1.191e+00 3.313e-01 7.172e-02 -2.153e-02 / - CHEB/ -6.403e-01 5.862e-02 5.069e-02 5.451e-03 / - CHEB/ -2.672e-01 2.708e-02 7.942e-03 5.186e-03 / - CHEB/ -9.830e-02 3.251e-02 -6.755e-03 -8.604e-04 / - -! Reaction index: Chemkin #1011; RMG #47487 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(1397); C6H6O(1445), C8H10O(1397); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.899e+01 -1.311e-01 -6.215e-01 -5.715e-02 / - CHEB/ 1.969e+01 1.633e+00 2.774e-01 -5.223e-02 / - CHEB/ -7.690e-01 1.874e-01 1.578e-01 3.413e-02 / - CHEB/ -4.599e-01 -2.373e-02 2.510e-02 1.911e-02 / - CHEB/ -1.943e-01 4.943e-02 3.326e-03 -2.664e-03 / - CHEB/ -7.305e-02 4.924e-02 1.055e-02 -2.215e-03 / - -! Reaction index: Chemkin #1012; RMG #47488 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(8037); C6H6O(1445), C8H10O(8037); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.061e+01 -2.720e-01 -6.803e-01 -7.789e-02 / - CHEB/ 1.986e+01 1.619e+00 2.727e-01 -4.462e-02 / - CHEB/ -8.791e-01 1.691e-01 1.428e-01 2.717e-02 / - CHEB/ -6.326e-01 -1.606e-02 3.259e-02 2.280e-02 / - CHEB/ -2.698e-01 5.865e-02 8.196e-03 2.219e-04 / - CHEB/ -7.627e-02 5.863e-02 1.192e-02 -2.797e-03 / - -! Reaction index: Chemkin #1013; RMG #47579 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(1422); -C8H10O(1374)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.078e+01 1.255e+00 -6.162e-01 1.270e-02 / - CHEB/ 2.629e+01 1.848e+00 1.936e-01 -1.020e-01 / - CHEB/ -5.266e-01 1.461e-01 1.185e-01 2.826e-02 / - CHEB/ -3.001e-01 -5.987e-02 -1.087e-02 1.329e-02 / - CHEB/ -1.060e-01 5.557e-02 -5.780e-03 -1.110e-02 / - CHEB/ -9.027e-02 6.662e-02 1.774e-02 -5.442e-03 / - -! Reaction index: Chemkin #1014; RMG #46323 -! PDep reaction: PDepNetwork #491 -! Flux pairs: C8H10O(1397), C8H10O(8367); -C8H10O(1397)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.963e+00 -3.248e-01 -4.087e-01 -1.109e-01 / - CHEB/ 1.587e+01 9.478e-01 7.467e-02 4.011e-02 / - CHEB/ -5.448e-01 2.897e-01 -7.009e-02 8.743e-03 / - CHEB/ -3.308e-01 2.361e-01 -2.004e-05 -5.448e-03 / - CHEB/ -1.848e-01 1.465e-01 2.996e-02 2.259e-03 / - CHEB/ -1.161e-01 5.345e-02 1.283e-02 1.140e-03 / - -! Reaction index: Chemkin #1015; RMG #75523 -! PDep reaction: PDepNetwork #510 -! Flux pairs: C8H10O(8231), C8H10O(1397); -C8H10O(8231)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.135e+00 1.501e+00 -3.322e-01 -1.364e-01 / - CHEB/ 1.437e+01 6.267e-01 1.640e-01 1.525e-02 / - CHEB/ -5.973e-01 1.606e-01 -3.098e-02 1.051e-02 / - CHEB/ -4.073e-01 1.768e-01 1.053e-02 4.869e-03 / - CHEB/ -2.607e-01 1.100e-01 3.248e-02 7.004e-03 / - CHEB/ -1.402e-01 3.071e-02 1.493e-02 2.807e-03 / - -! Reaction index: Chemkin #1016; RMG #48195 -! PDep reaction: PDepNetwork #510 -! Flux pairs: C8H10O(8231), C8H10O(8367); -C8H10O(8231)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.854e+00 7.420e-01 -1.638e-01 3.770e-03 / - CHEB/ 2.906e+00 8.892e-01 -9.633e-02 -3.803e-02 / - CHEB/ -3.029e-01 2.646e-01 4.990e-02 -2.052e-02 / - CHEB/ -1.486e-01 5.885e-02 3.809e-02 6.613e-03 / - CHEB/ -1.015e-01 3.536e-02 9.170e-03 9.267e-03 / - CHEB/ -6.900e-02 2.370e-02 2.134e-04 5.437e-03 / - -! Reaction index: Chemkin #1017; RMG #48398 -! PDep reaction: PDepNetwork #228 -! Flux pairs: C5H5O(1326), C6H7O(1777); R1_44(40), H_rad(19); -R1_44(40)+C5H5O(1326)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.910e-01 -1.472e+00 -3.280e-01 -6.087e-02 / - CHEB/ 7.038e+00 8.636e-01 -7.568e-03 -8.081e-03 / - CHEB/ -1.384e-01 1.151e-01 4.488e-02 -5.531e-03 / - CHEB/ -3.566e-01 -5.988e-02 3.190e-02 7.473e-03 / - CHEB/ -2.168e-01 -3.523e-02 2.855e-03 7.830e-03 / - CHEB/ -8.737e-02 4.525e-03 -3.910e-03 1.579e-03 / - -! Reaction index: Chemkin #1018; RMG #48467 -! PDep reaction: PDepNetwork #58 -! Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.324e+00 -2.776e-02 -1.884e-02 -1.007e-02 / - CHEB/ 1.132e+01 2.377e-02 1.609e-02 8.554e-03 / - CHEB/ 3.021e-01 5.929e-03 3.980e-03 2.082e-03 / - CHEB/ 6.417e-02 -3.743e-03 -2.493e-03 -1.282e-03 / - CHEB/ 1.913e-03 -2.476e-03 -1.663e-03 -8.709e-04 / - CHEB/ -1.158e-02 -3.516e-04 -2.506e-04 -1.469e-04 / -DUPLICATE - -! Reaction index: Chemkin #1019; RMG #49400 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1397); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+2BF_radical_1(4)<=>H2O2(28)+C8H10O(1397) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1020; RMG #49401 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1397); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+2BF_radical_2(6)<=>H2O2(28)+C8H10O(1397) 2.059520e+14 -1.084 0.000 - -! Reaction index: Chemkin #1021; RMG #42164 -! PDep reaction: PDepNetwork #429 -! Flux pairs: O2(16), C4H3O4(7617); C4H3O2(7266), C4H3O4(7617); -O2(16)+C4H3O2(7266)(+M)<=>C4H3O4(7617)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.818e+00 -1.338e-01 -1.949e-01 -7.897e-03 / - CHEB/ -9.976e-02 9.283e-01 5.190e-02 1.220e-02 / - CHEB/ -1.080e-01 1.502e-01 -3.502e-02 4.229e-03 / - CHEB/ -3.655e-02 7.665e-02 -1.100e-02 -1.494e-02 / - CHEB/ -1.988e-02 5.236e-02 1.668e-02 -7.512e-03 / - CHEB/ -2.171e-02 2.384e-02 1.201e-02 -2.027e-05 / - -! Reaction index: Chemkin #1022; RMG #43128 -! PDep reaction: PDepNetwork #447 -! Flux pairs: C4H3O4(7310), C4H3O4(7617); -C4H3O4(7310)(+M)<=>C4H3O4(7617)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.494e+00 9.585e-01 -3.005e-03 -3.277e-02 / - CHEB/ 3.197e+00 1.178e+00 -5.834e-03 -1.198e-02 / - CHEB/ -5.766e-01 4.449e-01 -6.624e-02 2.135e-02 / - CHEB/ -1.181e-01 1.405e-01 -5.949e-02 1.485e-02 / - CHEB/ -6.442e-03 3.327e-02 -1.437e-02 6.245e-03 / - CHEB/ -1.133e-02 -4.903e-03 1.166e-02 7.092e-04 / - -! Reaction index: Chemkin #1023; RMG #20740 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), C8H12O2(3585); -C8H12O2(3210)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.234e+01 6.144e-01 -3.086e-01 -3.760e-04 / - CHEB/ 1.929e+01 1.434e+00 9.574e-02 -4.617e-02 / - CHEB/ -2.208e-01 1.656e-01 4.179e-02 9.112e-03 / - CHEB/ -2.733e-01 -4.062e-03 1.580e-03 1.621e-02 / - CHEB/ -1.427e-01 2.449e-02 -9.827e-03 9.777e-03 / - CHEB/ -7.490e-02 4.574e-02 -8.853e-03 2.874e-04 / - -! Reaction index: Chemkin #1024; RMG #20887 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), C8H12O2(3585); -C8H12O2(2847)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.510e+01 1.037e+00 -3.908e-01 -3.049e-02 / - CHEB/ 1.978e+01 1.613e+00 -4.427e-02 -3.690e-02 / - CHEB/ -8.843e-01 4.910e-01 4.721e-02 -2.608e-02 / - CHEB/ -6.546e-01 1.145e-01 5.303e-02 9.225e-03 / - CHEB/ -3.409e-01 2.852e-02 2.088e-02 9.712e-03 / - CHEB/ -1.488e-01 1.436e-02 6.644e-03 -9.807e-04 / - -! Reaction index: Chemkin #1025; RMG #20995 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(3585); -C8H12O2(2871)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.395e+01 1.404e+00 -2.151e-01 2.257e-02 / - CHEB/ 1.913e+01 1.542e+00 -1.144e-01 -6.490e-02 / - CHEB/ -7.071e-01 6.154e-01 8.059e-02 -3.536e-02 / - CHEB/ -5.610e-01 1.553e-01 6.584e-02 9.232e-03 / - CHEB/ -2.431e-01 2.246e-02 1.593e-02 8.409e-03 / - CHEB/ -6.954e-02 7.668e-04 2.554e-03 -5.561e-04 / - -! Reaction index: Chemkin #1026; RMG #22504 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(3585); -C8H12O2(3189)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.746e+00 2.539e+00 -2.920e-01 -2.042e-03 / - CHEB/ 6.262e+00 1.336e+00 1.279e-01 -5.156e-02 / - CHEB/ -5.139e-01 8.465e-02 7.112e-02 5.408e-03 / - CHEB/ -2.990e-01 -7.410e-02 2.332e-02 1.407e-02 / - CHEB/ -1.136e-01 -2.749e-02 4.443e-03 9.345e-03 / - CHEB/ -4.758e-02 1.398e-02 -1.754e-03 1.067e-03 / - -! Reaction index: Chemkin #1027; RMG #22902 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(3585); -C8H12O2(3601)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.928e+00 2.405e+00 -3.065e-01 2.903e-03 / - CHEB/ 1.058e+01 1.345e+00 1.083e-01 -5.700e-02 / - CHEB/ -4.826e-01 1.445e-01 7.339e-02 2.186e-03 / - CHEB/ -3.955e-01 -4.946e-02 2.463e-02 1.077e-02 / - CHEB/ -2.074e-01 -2.522e-02 7.306e-03 7.251e-03 / - CHEB/ -6.835e-02 6.098e-03 1.714e-03 1.778e-03 / - -! Reaction index: Chemkin #1028; RMG #24070 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), C8H12O2(3585); -C8H12O2(3525)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.257e+01 2.753e+00 -1.647e-01 4.731e-03 / - CHEB/ 1.884e+01 8.210e-01 -4.972e-02 -5.280e-02 / - CHEB/ -4.226e-01 2.443e-01 4.691e-02 -1.022e-02 / - CHEB/ -1.942e-01 -9.424e-04 3.905e-02 1.340e-02 / - CHEB/ -9.961e-02 -2.792e-02 1.622e-02 7.622e-03 / - CHEB/ -8.084e-02 3.601e-03 5.026e-03 1.563e-04 / - -! Reaction index: Chemkin #1029; RMG #25480 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), C8H12O2(3585); -C8H12O2(4192)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.387e+01 1.270e+00 -3.285e-01 3.801e-02 / - CHEB/ 1.967e+01 1.400e+00 -1.661e-01 -5.790e-02 / - CHEB/ -3.665e-01 3.579e-01 7.632e-02 -3.496e-02 / - CHEB/ -3.134e-01 -2.263e-02 6.500e-02 7.385e-03 / - CHEB/ -1.506e-01 -1.475e-02 8.253e-03 1.046e-02 / - CHEB/ -8.047e-02 4.267e-02 -6.625e-03 -7.938e-04 / - -! Reaction index: Chemkin #1030; RMG #9 -! Library reaction: primaryH2O2 -! Flux pairs: O(26), OH_rad(18); H_rad(19), OH_rad(18); -O(26)+H_rad(19)+M<=>OH_rad(18)+M 6.750e+18 -1.000 0.000 -H2O(27)/5.00/ H2(23)/2.50/ CO(108)/1.90/ O2(16)/0.00/ - -! Reaction index: Chemkin #1031; RMG #10 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), O2(16); H_rad(19), OH_rad(18); O(26), OH_rad(18); -O(26)+O2(16)+H_rad(19)<=>O2(16)+OH_rad(18) 7.350000e+22 -1.835 0.800 - -! Reaction index: Chemkin #1032; RMG #15 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), OH_rad(18); H_rad(19), O(26); -O2(16)+H_rad(19)<=>O(26)+OH_rad(18) 1.040000e+14 0.000 15.286 - -! Reaction index: Chemkin #1033; RMG #18 -! Library reaction: primaryH2O2 -! Flux pairs: O(26), O2(16); O(26), O2(16); -O(26)+O(26)+M<=>O2(16)+M 1.000e+17 -1.000 0.000 -N2/2.00/ H2O(27)/5.00/ O(26)/28.80/ O2(16)/8.00/ - -! Reaction index: Chemkin #1034; RMG #26 -! Library reaction: primaryH2O2 -! Flux pairs: H2O2(28), hydroperoxyl(17); O(26), OH_rad(18); -O(26)+H2O2(28)<=>OH_rad(18)+hydroperoxyl(17) 9.550000e+06 2.000 3.970 - -! Reaction index: Chemkin #1035; RMG #28 -! Library reaction: primaryH2O2 -! Flux pairs: O(26), OH_rad(18); H2(23), H_rad(19); -O(26)+H2(23)<=>H_rad(19)+OH_rad(18) 5.080000e+04 2.670 6.292 - -! Reaction index: Chemkin #1036; RMG #30 -! Library reaction: primaryH2O2 -! Flux pairs: hydroperoxyl(17), O2(16); O(26), OH_rad(18); -O(26)+hydroperoxyl(17)<=>O2(16)+OH_rad(18) 2.850000e+10 1.000 -0.724 - -! Reaction index: Chemkin #1037; RMG #48 -! Library reaction: primaryH2O2 -! Flux pairs: O(26), hydroperoxyl(17); OH_rad(18), hydroperoxyl(17); -O(26)+OH_rad(18)+M<=>hydroperoxyl(17)+M 1.000e+15 0.000 0.000 - - -! Reaction index: Chemkin #1038; RMG #160 -! Library reaction: C2H4+O_Klipp2017 -! Flux pairs: C2H4(103), CH3CO(104); O(26), H_rad(19); -O(26)+C2H4(103)<=>H_rad(19)+CH3CO(104) 8.658438e+12 -0.484 1.958 - -! Reaction index: Chemkin #1039; RMG #161 -! Library reaction: C2H4+O_Klipp2017 -! Flux pairs: C2H4(103), CH2CHO(73); O(26), H_rad(19); -O(26)+C2H4(103)<=>H_rad(19)+CH2CHO(73) 9.150846e+09 0.948 1.724 - -! Reaction index: Chemkin #1040; RMG #164 -! Library reaction: C2H4+O_Klipp2017 -! Flux pairs: C2H4(103), CH2CO(107); O(26), H2(23); -O(26)+C2H4(103)<=>H2(23)+CH2CO(107) 1.124019e+17 -1.831 3.180 - -! Reaction index: Chemkin #1041; RMG #165 -! Library reaction: C2H4+O_Klipp2017 -! Flux pairs: C2H4(103), CO(108); O(26), P1_44(41); -O(26)+C2H4(103)<=>CO(108)+P1_44(41) 1.000000e+07 0.000 0.000 - -! Reaction index: Chemkin #1042; RMG #245 -! Library reaction: CurranPentane -! Flux pairs: P1_44(41), R1_44(40); O(26), OH_rad(18); -O(26)+P1_44(41)<=>OH_rad(18)+R1_44(40) 1.020000e+09 1.500 8.600 - -! Reaction index: Chemkin #1043; RMG #262 -! Library reaction: CurranPentane -! Flux pairs: R1_44(40), CH2O(86); O(26), H_rad(19); -O(26)+R1_44(40)<=>H_rad(19)+CH2O(86) 5.540000e+13 0.050 -0.136 - -! Reaction index: Chemkin #1044; RMG #373 -! Library reaction: CurranPentane -! Flux pairs: CH3CO(104), CH2CO(107); O(26), OH_rad(18); -O(26)+CH3CO(104)<=>OH_rad(18)+CH2CO(107) 2.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #1045; RMG #744 -! Library reaction: CurranPentane -! Flux pairs: C3H6(177), CH2CO(107); O(26), H_rad(19); O(26), R1_44(40); -O(26)+C3H6(177)=>H_rad(19)+R1_44(40)+CH2CO(107) 3.050000e+06 1.880 0.183 - -! Reaction index: Chemkin #1046; RMG #3235 -! Library reaction: FFCM1(-) -! Flux pairs: R1_44(40), CO(108); O(26), H_rad(19); O(26), H2(23); -O(26)+R1_44(40)<=>H_rad(19)+H2(23)+CO(108) 2.384000e+13 0.000 0.000 - -! Reaction index: Chemkin #1047; RMG #3263 -! Library reaction: FFCM1(-) -! Flux pairs: CH2CO(107), CH2O(86); O(26), CO(108); -O(26)+CH2CO(107)<=>CO(108)+CH2O(86) 3.610000e+11 0.000 1.351 - -! Reaction index: Chemkin #1048; RMG #3283 -! Library reaction: FFCM1(-) -! Flux pairs: C2H5(127), CH2O(86); O(26), R1_44(40); -O(26)+C2H5(127)<=>CH2O(86)+R1_44(40) 4.420000e+13 0.000 0.000 - -! Reaction index: Chemkin #1049; RMG #3284 -! Library reaction: FFCM1(-) -! Flux pairs: C2H5(127), C2H4(103); O(26), OH_rad(18); -O(26)+C2H5(127)<=>OH_rad(18)+C2H4(103) 2.940000e+13 0.000 0.000 - -! Reaction index: Chemkin #1050; RMG #3296 -! Library reaction: NOx2018 -! Flux pairs: CH2O(86), CO(108); O(26), H_rad(19); O(26), OH_rad(18); -O(26)+CH2O(86)<=>H_rad(19)+OH_rad(18)+CO(108) 2.500000e+21 -1.903 22.674 - -! Reaction index: Chemkin #1051; RMG #3337 -! Library reaction: NOx2018 -! Flux pairs: C2H4(103), CO(108); O(26), H_rad(19); O(26), R1_44(40); -O(26)+C2H4(103)<=>H_rad(19)+CO(108)+R1_44(40) 3.500000e+27 -4.190 22.819 - -! Reaction index: Chemkin #1052; RMG #3345 -! Library reaction: NOx2018 -hydroperoxyl(17)+hcch(101)<=>O(26)+CH2CHO(73) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 5.500e+00 1.190 12.880 / - PLOG/ 0.100000 1.100e+08 0.770 13.600 / - PLOG/ 0.316000 1.200e+07 1.090 13.050 / - PLOG/ 1.000000 3.000e+07 0.980 13.310 / - PLOG/ 3.160000 2.000e+74 -16.330 109.200 / - PLOG/ 10.000000 7.500e+14 -1.170 18.350 / - PLOG/ 31.600000 8.600e+18 -2.270 22.230 / - PLOG/ 100.000000 5.800e+18 -2.090 24.350 / -DUPLICATE -! Reaction index: Chemkin #1053; RMG #3345 -! Library reaction: NOx2018 -hydroperoxyl(17)+hcch(101)<=>O(26)+CH2CHO(73) 1.000e+00 0.000 0.000 - PLOG/ 0.010000 2.900e-04 4.160 7.736 / - PLOG/ 0.100000 6.100e+03 3.810 8.394 / - PLOG/ 0.316000 5.400e-04 4.090 8.044 / - PLOG/ 1.000000 2.500e-04 4.190 8.203 / - PLOG/ 3.160000 6.600e+04 1.850 12.360 / - PLOG/ 10.000000 2.900e-01 3.380 10.590 / - PLOG/ 31.600000 2.000e+00 3.170 11.740 / - PLOG/ 100.000000 1.100e-01 3.520 11.980 / -DUPLICATE - - -! Reaction index: Chemkin #1054; RMG #3427 -! Library reaction: NOx2018 -! Flux pairs: CH2CHO(73), CH2O(86); O(26), H_rad(19); O(26), CO(108); -O(26)+CH2CHO(73)<=>H_rad(19)+CO(108)+CH2O(86) 3.000000e+23 -2.473 19.927 - -! Reaction index: Chemkin #1055; RMG #4281 -! Library reaction: JetSurF2.0 -! Flux pairs: CH2CHO(73), CH2CO(107); O(26), OH_rad(18); -O(26)+CH2CHO(73)<=>OH_rad(18)+CH2CO(107) 2.000000e+13 0.000 4.000 - -! Reaction index: Chemkin #1056; RMG #4316 -! Library reaction: JetSurF2.0 -! Flux pairs: NC3H7(175), C2H5(127); O(26), CH2O(86); -O(26)+NC3H7(175)<=>CH2O(86)+C2H5(127) 9.600000e+13 0.000 0.000 - -! Reaction index: Chemkin #1057; RMG #4347 -! Library reaction: JetSurF2.0 -! Flux pairs: PC4H9(264), NC3H7(175); O(26), CH2O(86); -O(26)+PC4H9(264)<=>CH2O(86)+NC3H7(175) 9.600000e+13 0.000 0.000 - -! Reaction index: Chemkin #1058; RMG #4457 -! Library reaction: JetSurF2.0 -! Flux pairs: c-C4H5(852), CH2CHO(73); O(26), hcch(101); -O(26)+c-C4H5(852)<=>hcch(101)+CH2CHO(73) 1.000000e+14 0.000 0.000 - -! Reaction index: Chemkin #1059; RMG #9427 -! PDep reaction: PDepNetwork #81 -! Flux pairs: NC3H7O2(178), O(26); NC3H7O2(178), NC3H7O(261); -NC3H7O2(178)(+M)<=>O(26)+NC3H7O(261)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.228e+01 4.917e-01 -1.402e-01 1.663e-02 / - CHEB/ 1.922e+01 6.765e-01 -1.288e-01 -2.002e-02 / - CHEB/ -2.415e-01 3.058e-01 -2.699e-03 -3.309e-02 / - CHEB/ -9.540e-02 7.412e-02 3.624e-02 -1.530e-02 / - CHEB/ -1.473e-02 -1.489e-02 2.549e-02 1.768e-03 / - CHEB/ 9.917e-03 -2.582e-02 7.025e-03 6.753e-03 / - -! Reaction index: Chemkin #1060; RMG #16953 -! Template reaction: Disproportionation -! Flux pairs: O(26), OH_rad(18); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O -O(26)+PB8(20)<=>OH_rad(18)+2BF(1) 2.750170e+24 -3.930 0.548 - -! Reaction index: Chemkin #1061; RMG #16954 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); O(26), OH_rad(18); -! Estimated from node Root_Ext-1R!H-R_4R->O -! Multiplied by reaction path degeneracy 2.0 -O(26)+PB9(21)<=>OH_rad(18)+2BF(1) 5.500340e+24 -3.930 0.000 - -! Reaction index: Chemkin #1062; RMG #16955 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); O(26), OH_rad(18); -! Estimated from node Root_Ext-1R!H-R_4R->O -! Multiplied by reaction path degeneracy 2.0 -O(26)+PB10(22)<=>OH_rad(18)+2BF(1) 5.500340e+24 -3.930 0.000 - -! Reaction index: Chemkin #1063; RMG #16956 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); O(26), OH_rad(18); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -O(26)+C8H13O(1335)<=>OH_rad(18)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1064; RMG #16995 -! PDep reaction: PDepNetwork #179 -! Flux pairs: NC3H7O(261), O(26); NC3H7O(261), NC3H7(175); -NC3H7O(261)(+M)<=>O(26)+NC3H7(175)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.584e+01 1.847e+00 -9.545e-02 -4.294e-02 / - CHEB/ 2.834e+01 1.155e-01 6.737e-02 2.550e-02 / - CHEB/ 4.687e-02 -1.868e-02 -9.043e-03 -1.525e-03 / - CHEB/ 6.799e-02 -1.305e-02 -8.341e-03 -3.845e-03 / - CHEB/ 1.295e-02 9.304e-04 2.543e-04 -2.240e-04 / - CHEB/ -1.908e-02 4.096e-03 2.610e-03 1.206e-03 / - -! Reaction index: Chemkin #1065; RMG #17260 -! PDep reaction: PDepNetwork #190 -! Flux pairs: CHCHO(145), O(26); CHCHO(145), hcch(101); -CHCHO(145)(+M)<=>O(26)+hcch(101)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.307e+01 1.942e+00 -3.873e-02 -2.021e-02 / - CHEB/ 2.468e+01 2.225e-02 1.465e-02 7.355e-03 / - CHEB/ -1.116e-02 5.409e-03 3.675e-03 1.967e-03 / - CHEB/ -3.208e-02 9.905e-04 7.048e-04 4.112e-04 / - CHEB/ -4.508e-02 1.351e-03 8.985e-04 4.615e-04 / - CHEB/ -3.841e-02 1.569e-03 1.034e-03 5.206e-04 / - -! Reaction index: Chemkin #1066; RMG #17555 -! PDep reaction: PDepNetwork #201 -! Flux pairs: CH2CO(107), O(26); CH2CO(107), hcch(101); -CH2CO(107)(+M)<=>O(26)+hcch(101)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.307e+01 1.937e+00 -4.255e-02 -2.230e-02 / - CHEB/ 3.997e+01 2.331e-02 1.545e-02 7.860e-03 / - CHEB/ -2.521e-01 4.847e-03 3.305e-03 1.781e-03 / - CHEB/ -1.205e-01 7.973e-04 5.745e-04 3.423e-04 / - CHEB/ -5.270e-02 1.358e-03 8.999e-04 4.584e-04 / - CHEB/ -2.102e-02 1.668e-03 1.095e-03 5.471e-04 / - -! Reaction index: Chemkin #1067; RMG #38627 -! PDep reaction: PDepNetwork #396 -! Flux pairs: C2H2O(2693), O(26); C2H2O(2693), hcch(101); -C2H2O(2693)(+M)<=>O(26)+hcch(101)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.260e+01 1.944e+00 -3.772e-02 -1.970e-02 / - CHEB/ 1.626e+01 2.404e-02 1.585e-02 7.977e-03 / - CHEB/ -1.817e-01 6.036e-03 4.097e-03 2.189e-03 / - CHEB/ -6.831e-02 1.083e-03 7.690e-04 4.468e-04 / - CHEB/ -2.520e-02 1.259e-03 8.401e-04 4.341e-04 / - CHEB/ -9.271e-03 1.425e-03 9.417e-04 4.769e-04 / - -! Reaction index: Chemkin #1068; RMG #50049 -! Template reaction: H_Abstraction -! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_2(6); -! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_2(6) 1.109346e+03 3.190 14.117 - -! Reaction index: Chemkin #1069; RMG #50050 -! Template reaction: H_Abstraction -! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_1(4); -! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_1(4) 1.109346e+03 3.190 14.117 - -! Reaction index: Chemkin #1070; RMG #50051 -! Template reaction: H_Abstraction -! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_3(8); -! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_3(8) 2.772402e+00 3.692 3.420 - -! Reaction index: Chemkin #1071; RMG #50052 -! Template reaction: H_Abstraction -! Flux pairs: O(26), OH_rad(18); 2BF(1), 2BF_radical_0(2); -! Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -O(26)+2BF(1)<=>OH_rad(18)+2BF_radical_0(2) 9.700000e+02 3.230 4.660 - -! Reaction index: Chemkin #1072; RMG #50053 -! Template reaction: H_Abstraction -! Flux pairs: OH_rad(18), O(26); C8H11O(10), 2BF(1); -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -OH_rad(18)+C8H11O(10)<=>O(26)+2BF(1) 2.547266e-02 4.126 10.322 - -! Reaction index: Chemkin #1073; RMG #50054 -! Template reaction: H_Abstraction -! Flux pairs: OH_rad(18), O(26); C8H11O(12), 2BF(1); -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -OH_rad(18)+C8H11O(12)<=>O(26)+2BF(1) 2.547266e-02 4.126 10.322 - -! Reaction index: Chemkin #1074; RMG #50055 -! Template reaction: H_Abstraction -! Flux pairs: OH_rad(18), O(26); C8H11O(14), 2BF(1); -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -OH_rad(18)+C8H11O(14)<=>O(26)+2BF(1) 5.827083e-02 4.049 4.397 - -! Reaction index: Chemkin #1075; RMG #50201 -! PDep reaction: PDepNetwork #520 -! Flux pairs: 2BF(1), C8H12O(1300); O(26), O(26); -O(26)+2BF(1)(+M)<=>O(26)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.534e+01 -8.521e-06 -5.945e-06 -3.356e-06 / - CHEB/ 2.662e+01 5.701e-06 3.978e-06 2.246e-06 / - CHEB/ 5.469e-01 -1.563e-07 -1.091e-07 -6.158e-08 / - CHEB/ 7.058e-02 1.817e-08 1.268e-08 7.157e-09 / - CHEB/ -6.953e-03 1.759e-08 1.227e-08 6.929e-09 / - CHEB/ -6.057e-03 3.414e-09 2.382e-09 1.345e-09 / - -! Reaction index: Chemkin #1076; RMG #41692 -! PDep reaction: PDepNetwork #229 -! Flux pairs: R1_44(40), C6H8O(7508); C5H5O(1326), C6H8O(7508); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.688e+00 8.947e-01 -1.507e-01 1.013e-02 / - CHEB/ 4.044e+00 9.388e-01 -5.588e-03 -4.308e-02 / - CHEB/ 1.099e-01 1.738e-01 8.620e-02 -1.090e-02 / - CHEB/ -6.836e-02 -6.238e-02 2.933e-02 1.329e-02 / - CHEB/ -2.610e-02 -4.747e-02 -8.992e-03 8.176e-03 / - CHEB/ -4.177e-03 -5.090e-03 -9.077e-03 -1.349e-04 / - -! Reaction index: Chemkin #1077; RMG #46008 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(7508); -C6H8O(4572)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.864e+00 2.163e+00 -3.267e-01 1.504e-02 / - CHEB/ 9.010e+00 1.558e+00 1.308e-01 -5.984e-02 / - CHEB/ -9.315e-01 2.173e-01 7.409e-02 -1.365e-02 / - CHEB/ -5.303e-01 -1.466e-01 -1.205e-02 2.006e-03 / - CHEB/ -1.720e-01 -7.285e-02 -1.077e-02 6.556e-03 / - CHEB/ -2.497e-02 1.296e-02 6.922e-03 5.043e-03 / - -! Reaction index: Chemkin #1078; RMG #46039 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(7508); -C6H8O(5069)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.264e+01 1.997e+00 -3.504e-01 1.462e-02 / - CHEB/ 1.349e+01 1.465e+00 8.877e-02 -6.141e-02 / - CHEB/ -5.899e-01 3.013e-01 8.421e-02 -1.163e-02 / - CHEB/ -5.082e-01 -7.085e-02 9.008e-03 2.203e-03 / - CHEB/ -2.609e-01 -5.923e-02 -8.039e-03 3.991e-03 / - CHEB/ -8.007e-02 3.829e-03 2.669e-03 3.532e-03 / - -! Reaction index: Chemkin #1079; RMG #46070 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(7508); -C6H8O(4568)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.236e+01 2.001e+00 -3.500e-01 1.462e-02 / - CHEB/ 1.319e+01 1.467e+00 8.964e-02 -6.141e-02 / - CHEB/ -5.763e-01 2.997e-01 8.408e-02 -1.169e-02 / - CHEB/ -5.275e-01 -7.248e-02 8.557e-03 2.154e-03 / - CHEB/ -2.643e-01 -5.961e-02 -8.126e-03 4.025e-03 / - CHEB/ -7.423e-02 3.985e-03 2.789e-03 3.587e-03 / - -! Reaction index: Chemkin #1080; RMG #46101 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), C6H8O(7508); -C6H8O(3458)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.233e+01 1.849e+00 -3.665e-01 1.580e-02 / - CHEB/ 2.248e+01 1.351e+00 5.408e-02 -6.112e-02 / - CHEB/ -9.130e-01 3.366e-01 8.422e-02 -9.035e-03 / - CHEB/ -4.814e-01 -1.930e-02 2.390e-02 5.295e-03 / - CHEB/ -1.334e-01 -4.347e-02 -3.835e-03 3.892e-03 / - CHEB/ -3.310e-03 4.065e-04 -1.759e-03 1.381e-03 / - -! Reaction index: Chemkin #1081; RMG #46132 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(7508); -C6H8O(5080)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.323e+01 1.861e+00 -4.282e-01 -1.771e-02 / - CHEB/ 1.376e+01 1.461e+00 9.616e-02 -5.109e-02 / - CHEB/ -6.624e-01 2.515e-01 5.595e-02 -2.187e-02 / - CHEB/ -5.258e-01 -8.289e-02 7.450e-04 -2.387e-03 / - CHEB/ -2.615e-01 -4.411e-02 -1.746e-04 6.248e-03 / - CHEB/ -8.908e-02 2.115e-02 1.160e-02 6.303e-03 / - -! Reaction index: Chemkin #1082; RMG #46163 -! PDep reaction: PDepNetwork #419 -! Flux pairs: C6H8O(4569), C6H8O(7508); -C6H8O(4569)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.851e+01 1.161e+00 -7.125e-02 8.864e-02 / - CHEB/ 2.686e+01 1.928e+00 -4.426e-02 -1.237e-01 / - CHEB/ -1.592e+00 -3.210e-01 -2.467e-01 6.918e-03 / - CHEB/ -6.707e-01 -1.434e-02 4.614e-02 2.846e-02 / - CHEB/ -9.454e-02 1.231e-01 -1.661e-02 -8.393e-02 / - CHEB/ 1.663e-02 6.430e-02 1.399e-02 -3.978e-04 / - -! Reaction index: Chemkin #1083; RMG #46192 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(7508); -C6H8O(3457)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.432e+01 2.654e+00 -1.318e-01 1.369e-02 / - CHEB/ 1.901e+01 8.177e-01 -6.669e-02 -2.709e-02 / - CHEB/ -4.407e-01 2.843e-01 4.533e-02 -1.990e-02 / - CHEB/ -1.979e-01 2.635e-02 4.316e-02 1.738e-03 / - CHEB/ -6.949e-02 -2.436e-02 1.272e-02 7.270e-03 / - CHEB/ -3.514e-02 -6.779e-03 -1.921e-03 2.975e-03 / - -! Reaction index: Chemkin #1084; RMG #46590 -! PDep reaction: PDepNetwork #499 -! Flux pairs: C6H8O(3457), C6H8O(7508); O2(16), O2(16); -O2(16)+C6H8O(3457)(+M)<=>O2(16)+C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.033e+01 -7.766e-06 -5.419e-06 -3.059e-06 / - CHEB/ 3.750e+01 5.169e-06 3.607e-06 2.036e-06 / - CHEB/ 1.104e-01 -1.363e-07 -9.510e-08 -5.368e-08 / - CHEB/ -4.119e-04 1.880e-08 1.312e-08 7.405e-09 / - CHEB/ -5.238e-03 1.579e-08 1.102e-08 6.219e-09 / - CHEB/ -1.964e-03 2.888e-09 2.015e-09 1.138e-09 / - -! Reaction index: Chemkin #1085; RMG #50281 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), R1_44(40); C6H8O(4572), C5H5O(1347); -C6H8O(4572)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.593e+01 1.881e+00 -6.746e-02 -2.507e-02 / - CHEB/ 1.780e+01 -2.408e-02 -1.843e-02 -1.072e-02 / - CHEB/ -1.365e+00 6.860e-02 3.533e-02 1.029e-02 / - CHEB/ -6.745e-01 3.004e-03 3.683e-03 2.797e-03 / - CHEB/ -2.512e-01 -2.240e-02 -9.629e-03 -8.435e-04 / - CHEB/ -7.928e-02 8.262e-03 5.392e-03 2.597e-03 / - -! Reaction index: Chemkin #1086; RMG #50315 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), R1_44(40); C6H8O(5069), C5H5O(1347); -C6H8O(5069)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.140e+01 1.862e+00 -7.741e-02 -2.833e-02 / - CHEB/ 2.243e+01 -4.022e-02 -2.789e-02 -1.434e-02 / - CHEB/ -1.005e+00 7.130e-02 3.591e-02 9.815e-03 / - CHEB/ -5.931e-01 3.209e-03 3.493e-03 2.423e-03 / - CHEB/ -2.715e-01 -2.686e-02 -1.162e-02 -1.192e-03 / - CHEB/ -1.011e-01 7.666e-03 5.250e-03 2.657e-03 / - -! Reaction index: Chemkin #1087; RMG #50349 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), R1_44(40); C6H8O(4568), C5H5O(1347); -C6H8O(4568)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.110e+01 1.862e+00 -7.720e-02 -2.826e-02 / - CHEB/ 2.212e+01 -3.988e-02 -2.769e-02 -1.426e-02 / - CHEB/ -9.923e-01 7.123e-02 3.589e-02 9.823e-03 / - CHEB/ -6.139e-01 3.202e-03 3.496e-03 2.431e-03 / - CHEB/ -2.767e-01 -2.676e-02 -1.158e-02 -1.184e-03 / - CHEB/ -9.616e-02 7.677e-03 5.252e-03 2.655e-03 / - -! Reaction index: Chemkin #1088; RMG #50383 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), R1_44(40); C6H8O(3458), C5H5O(1347); -C6H8O(3458)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.180e+01 1.842e+00 -8.793e-02 -3.164e-02 / - CHEB/ 3.147e+01 -5.925e-02 -3.870e-02 -1.817e-02 / - CHEB/ -1.322e+00 7.221e-02 3.557e-02 9.091e-03 / - CHEB/ -5.014e-01 3.079e-03 3.070e-03 1.938e-03 / - CHEB/ -6.561e-02 -3.096e-02 -1.341e-02 -1.486e-03 / - CHEB/ 2.176e-02 7.566e-03 5.383e-03 2.798e-03 / - -! Reaction index: Chemkin #1089; RMG #50417 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), R1_44(40); C6H8O(5080), C5H5O(1347); -C6H8O(5080)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.200e+01 1.823e+00 -1.028e-01 -4.096e-02 / - CHEB/ 2.262e+01 -5.930e-02 -3.888e-02 -1.838e-02 / - CHEB/ -1.110e+00 5.459e-02 2.564e-02 5.350e-03 / - CHEB/ -6.265e-01 -4.162e-03 -9.456e-04 5.908e-04 / - CHEB/ -2.773e-01 -2.766e-02 -1.192e-02 -1.148e-03 / - CHEB/ -1.081e-01 9.308e-03 6.245e-03 3.074e-03 / - -! Reaction index: Chemkin #1090; RMG #50451 -! PDep reaction: PDepNetwork #419 -! Flux pairs: C6H8O(4569), R1_44(40); C6H8O(4569), C5H5O(1347); -C6H8O(4569)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.661e+01 1.840e+00 -8.753e-02 -3.013e-02 / - CHEB/ 3.421e+01 -6.232e-02 -3.830e-02 -1.608e-02 / - CHEB/ -2.119e+00 5.959e-02 2.907e-02 7.416e-03 / - CHEB/ -8.192e-01 -3.060e-02 -1.642e-02 -5.506e-03 / - CHEB/ -8.367e-02 -7.532e-02 -3.944e-02 -1.185e-02 / - CHEB/ 1.198e-01 -2.171e-02 -1.232e-02 -4.746e-03 / - -! Reaction index: Chemkin #1091; RMG #50485 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), R1_44(40); C6H8O(3457), C5H5O(1347); -C6H8O(3457)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.534e+01 1.927e+00 -3.979e-02 -1.354e-02 / - CHEB/ 2.997e+01 -2.185e-02 -1.801e-02 -1.119e-02 / - CHEB/ -2.745e-01 2.279e-02 1.235e-02 4.227e-03 / - CHEB/ -1.971e-01 3.197e-02 2.044e-02 8.953e-03 / - CHEB/ -6.816e-02 1.325e-02 6.406e-03 1.538e-03 / - CHEB/ -4.246e-02 -7.564e-03 -3.810e-03 -8.100e-04 / - -! Reaction index: Chemkin #1092; RMG #50563 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(5930); C5H5O(1326), C6H8O(5930); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.793e+00 -1.687e+00 -2.392e-01 -2.937e-02 / - CHEB/ 9.228e-01 6.891e-01 -1.151e-01 4.794e-03 / - CHEB/ -1.640e-01 2.647e-01 -4.413e-02 -1.460e-02 / - CHEB/ -2.842e-01 9.303e-02 2.721e-03 7.375e-04 / - CHEB/ -1.640e-01 2.656e-02 7.104e-03 4.730e-03 / - CHEB/ -6.660e-02 3.484e-03 4.644e-03 1.226e-03 / - -! Reaction index: Chemkin #1093; RMG #51145 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H6O(1445); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+C6H7O(1325)<=>H2(23)+C6H6O(1445) 1.191692e+10 0.568 0.000 - -! Reaction index: Chemkin #1094; RMG #51146 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1777), C6H6O(1445); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+C6H7O(1777)<=>H2(23)+C6H6O(1445) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1095; RMG #51147 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H6O(1445); H_rad(19), H2(23); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -H_rad(19)+C6H7O(1786)<=>H2(23)+C6H6O(1445) 2.169000e+13 0.000 4.566 - -! Reaction index: Chemkin #1096; RMG #51151 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H6O(1445); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+C6H7O(1325)<=>P1_44(41)+C6H6O(1445) 2.300000e+13 -0.320 0.000 - -! Reaction index: Chemkin #1097; RMG #51152 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1777), C6H6O(1445); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+C6H7O(1777)<=>P1_44(41)+C6H6O(1445) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1098; RMG #51153 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H6O(1445); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -R1_44(40)+C6H7O(1786)<=>P1_44(41)+C6H6O(1445) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #1099; RMG #18476 -! PDep reaction: PDepNetwork #180 -! Flux pairs: OH_rad(18), C8H13O2(2655); 2BF(1), C8H13O2(2655); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2655)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.261e+01 4.405e-01 -6.992e-02 5.712e-04 / - CHEB/ -5.570e-01 7.174e-01 -8.886e-02 -8.280e-03 / - CHEB/ -4.426e-01 4.048e-01 -1.098e-02 -1.484e-02 / - CHEB/ -2.476e-01 1.693e-01 2.216e-02 -8.751e-03 / - CHEB/ -1.225e-01 5.683e-02 1.951e-02 -1.225e-03 / - CHEB/ -5.515e-02 1.187e-02 1.155e-02 1.044e-03 / - -! Reaction index: Chemkin #1100; RMG #54834 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), O(26); C8H13O2(2841), C8H13O(1572); -C8H13O2(2841)(+M)<=>O(26)+C8H13O(1572)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.837e+01 1.825e+00 -1.085e-01 -4.834e-02 / - CHEB/ 4.234e+01 4.248e-02 2.746e-02 1.309e-02 / - CHEB/ -1.611e-03 4.206e-02 2.540e-02 1.066e-02 / - CHEB/ -8.960e-02 3.078e-02 1.753e-02 6.433e-03 / - CHEB/ -1.672e-01 3.440e-02 1.936e-02 6.785e-03 / - CHEB/ -8.444e-02 7.624e-03 4.552e-03 1.900e-03 / - -! Reaction index: Chemkin #1101; RMG #54835 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), CHCHO(145); C8H13O2(2841), C6H11O(2185); -C8H13O2(2841)(+M)<=>CHCHO(145)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.979e+01 6.382e-01 -2.584e-01 1.045e-02 / - CHEB/ 2.288e+01 6.797e-01 -1.892e-02 -3.590e-02 / - CHEB/ -4.986e-02 2.376e-01 7.423e-02 -2.047e-02 / - CHEB/ -1.133e-01 1.199e-01 3.451e-02 -3.571e-03 / - CHEB/ -1.256e-01 7.188e-02 1.226e-02 -2.325e-03 / - CHEB/ -7.389e-02 2.246e-02 1.209e-02 2.107e-04 / - -! Reaction index: Chemkin #1102; RMG #17068 -! PDep reaction: PDepNetwork #185 -! Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.093e+01 -5.827e-04 -4.064e-04 -2.293e-04 / - CHEB/ 2.902e+01 -4.451e-04 -3.104e-04 -1.750e-04 / - CHEB/ 6.496e-01 -1.360e-04 -9.482e-05 -5.342e-05 / - CHEB/ 6.594e-02 -1.102e-05 -7.668e-06 -4.305e-06 / - CHEB/ -1.523e-02 2.661e-05 1.855e-05 1.046e-05 / - CHEB/ -1.318e-02 2.767e-05 1.929e-05 1.087e-05 / -DUPLICATE - -! Reaction index: Chemkin #1103; RMG #18482 -! PDep reaction: PDepNetwork #180 -! Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.765e+00 7.355e-01 -1.656e-01 -1.627e-02 / - CHEB/ 2.000e+00 8.922e-01 -1.705e-02 -1.796e-02 / - CHEB/ -1.045e-01 2.144e-01 5.045e-02 -1.354e-02 / - CHEB/ -2.294e-01 4.633e-02 4.363e-02 6.907e-03 / - CHEB/ -1.226e-01 2.404e-02 1.831e-02 6.635e-03 / - CHEB/ -2.856e-02 3.238e-03 6.637e-03 2.677e-03 / -DUPLICATE - -! Reaction index: Chemkin #1104; RMG #18957 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), C8H13O2(2692); -C8H13O2(2658)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.935e+00 6.705e-01 -1.991e-01 -1.372e-02 / - CHEB/ 1.200e+01 1.154e+00 -1.536e-01 1.397e-03 / - CHEB/ -4.539e-01 5.789e-01 -4.491e-02 -2.232e-02 / - CHEB/ -4.056e-01 2.885e-01 1.362e-02 -6.073e-03 / - CHEB/ -2.215e-01 1.472e-01 1.221e-02 -7.424e-04 / - CHEB/ -8.902e-02 6.505e-02 7.192e-03 -2.713e-03 / - -! Reaction index: Chemkin #1105; RMG #19041 -! PDep reaction: PDepNetwork #183 -! Flux pairs: OH_rad(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.662e+00 -2.729e+00 -2.231e-01 3.722e-03 / - CHEB/ 3.748e+00 1.470e+00 -1.306e-01 -3.178e-02 / - CHEB/ -8.347e-02 4.912e-01 2.517e-02 -1.881e-02 / - CHEB/ -9.931e-02 1.715e-01 3.108e-02 -1.071e-02 / - CHEB/ 3.418e-02 9.828e-02 2.371e-02 -7.703e-03 / - CHEB/ -7.575e-03 4.143e-02 2.067e-02 -2.464e-03 / -DUPLICATE - -! Reaction index: Chemkin #1106; RMG #55623 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), C8H13O2(2841); -C8H13O2(2692)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.371e+00 1.707e+00 -2.389e-01 -3.424e-02 / - CHEB/ 6.550e+00 6.751e-01 5.735e-02 7.543e-03 / - CHEB/ -2.124e-01 2.355e-01 -4.212e-02 2.004e-02 / - CHEB/ -2.357e-01 2.090e-01 -2.856e-02 1.760e-04 / - CHEB/ -1.797e-01 1.362e-01 -9.314e-03 -2.031e-03 / - CHEB/ -8.088e-02 6.097e-02 -5.584e-03 -4.232e-03 / - -! Reaction index: Chemkin #1107; RMG #19455 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H12O2(3210); C8H13O2(2692), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -2BF_radical_2(6)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.543 - -! Reaction index: Chemkin #1108; RMG #19461 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -2BF_radical_1(4)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 0.655 - -! Reaction index: Chemkin #1109; RMG #19467 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -2BF_radical_3(8)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 2.855610e+13 -0.375 2.555 - -! Reaction index: Chemkin #1110; RMG #19473 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -2BF_radical_0(2)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #1111; RMG #19479 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(10), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C8H11O(10)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1112; RMG #19485 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(12), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C8H11O(12)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1113; RMG #19491 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(14), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C8H11O(14)+C8H13O2(2692)<=>2BF(1)+C8H12O2(3210) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1114; RMG #42648 -! Template reaction: Disproportionation -! Flux pairs: hydroperoxyl(17), H2O2(28); C8H13O2(2692), C8H12O2(3210); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -hydroperoxyl(17)+C8H13O2(2692)<=>H2O2(28)+C8H12O2(3210) 1.210000e+13 0.000 0.780 - -! Reaction index: Chemkin #1115; RMG #48008 -! Template reaction: Disproportionation -! Flux pairs: O2(16), hydroperoxyl(17); C8H13O2(2692), C8H12O2(3210); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -! Multiplied by reaction path degeneracy 2.0 -O2(16)+C8H13O2(2692)<=>hydroperoxyl(17)+C8H12O2(3210) 1.144180e+13 0.000 3.000 - -! Reaction index: Chemkin #1116; RMG #54379 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), C8H13O2(2692); -C8H13O2(2655)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.965e+00 2.392e+00 -1.497e-01 -2.168e-02 / - CHEB/ 1.037e+01 7.282e-01 -6.446e-02 -2.485e-03 / - CHEB/ -7.478e-01 3.511e-01 1.737e-03 -1.834e-02 / - CHEB/ -5.039e-01 1.792e-01 3.682e-02 -1.642e-03 / - CHEB/ -2.989e-01 8.302e-02 2.470e-02 3.192e-03 / - CHEB/ -1.020e-01 2.195e-02 1.080e-02 4.815e-04 / - -! Reaction index: Chemkin #1117; RMG #55434 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), C8H13O2(2658); -C8H13O2(2655)(+M)<=>C8H13O2(2658)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.015e+01 -1.322e-01 -3.333e-01 -8.246e-03 / - CHEB/ 1.311e+01 1.905e+00 -1.028e-01 -2.753e-02 / - CHEB/ -5.875e-01 6.004e-01 5.240e-03 -1.253e-02 / - CHEB/ -3.956e-01 2.623e-01 1.191e-02 -2.104e-03 / - CHEB/ -2.165e-01 1.637e-01 1.040e-02 -2.481e-03 / - CHEB/ -1.195e-01 7.320e-02 1.115e-02 -2.446e-03 / - -! Reaction index: Chemkin #1118; RMG #55264 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), OH_rad(18); C8H13O2(2658), C8H12O(1300); -C8H13O2(2658)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.887e+01 1.327e+00 -2.776e-01 -3.905e-02 / - CHEB/ 3.608e+01 3.858e-01 9.731e-02 -3.232e-02 / - CHEB/ -3.687e-02 4.305e-02 4.401e-02 1.793e-02 / - CHEB/ -1.783e-01 6.751e-02 2.862e-02 6.199e-03 / - CHEB/ -1.791e-01 6.528e-02 2.554e-02 2.427e-03 / - CHEB/ -8.128e-02 1.691e-02 1.136e-02 4.647e-03 / - -! Reaction index: Chemkin #1119; RMG #55433 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), C8H13O2(2841); -C8H13O2(2655)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.357e+00 7.697e-01 -2.046e-01 -1.214e-02 / - CHEB/ 1.173e+01 1.205e+00 -1.278e-01 -2.278e-03 / - CHEB/ -4.840e-01 5.492e-01 -2.572e-02 -1.796e-02 / - CHEB/ -3.475e-01 2.637e-01 1.354e-02 -1.327e-03 / - CHEB/ -2.334e-01 1.401e-01 7.795e-03 5.620e-04 / - CHEB/ -1.182e-01 6.309e-02 4.901e-03 -2.949e-03 / - -! Reaction index: Chemkin #1120; RMG #55350 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), OH_rad(18); C8H13O2(2841), C8H12O(1300); -C8H13O2(2841)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.892e+01 1.539e+00 -2.294e-01 -5.927e-02 / - CHEB/ 3.623e+01 1.940e-01 8.134e-02 6.601e-03 / - CHEB/ -9.424e-03 2.947e-02 2.119e-02 1.004e-02 / - CHEB/ -1.647e-01 7.710e-02 3.187e-02 3.550e-03 / - CHEB/ -1.790e-01 6.416e-02 2.825e-02 4.362e-03 / - CHEB/ -7.679e-02 1.724e-02 9.568e-03 3.444e-03 / - -! Reaction index: Chemkin #1121; RMG #55435 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), OH_rad(18); C8H13O2(2655), C8H12O(1300); -C8H13O2(2655)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.584e+01 1.990e+00 -6.807e-03 -3.782e-03 / - CHEB/ 3.611e+01 -1.075e-02 -7.414e-03 -4.091e-03 / - CHEB/ 1.155e-01 -4.406e-03 -3.035e-03 -1.670e-03 / - CHEB/ -1.297e-01 1.973e-03 1.367e-03 7.605e-04 / - CHEB/ -1.771e-01 3.962e-03 2.728e-03 1.500e-03 / - CHEB/ -7.245e-02 2.785e-03 1.908e-03 1.038e-03 / - -! Reaction index: Chemkin #1122; RMG #55436 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3210); -C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.937e+00 1.402e+00 -2.111e-01 -3.010e-02 / - CHEB/ 1.644e+01 4.713e-01 1.236e-01 -9.144e-03 / - CHEB/ 1.268e-01 5.408e-02 3.000e-02 8.323e-03 / - CHEB/ -9.825e-02 1.271e-02 1.593e-02 8.502e-03 / - CHEB/ -1.271e-01 2.351e-02 1.148e-02 4.173e-03 / - CHEB/ -5.691e-02 2.966e-03 3.739e-03 2.140e-03 / - -! Reaction index: Chemkin #1123; RMG #55437 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3189); -C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.704e+01 8.009e-01 -2.481e-01 1.753e-02 / - CHEB/ 2.669e+01 6.763e-01 -2.894e-02 -6.521e-02 / - CHEB/ 1.741e-01 1.766e-01 8.463e-02 -2.035e-02 / - CHEB/ -9.682e-02 9.990e-02 4.670e-02 6.848e-03 / - CHEB/ -1.415e-01 7.667e-02 2.197e-02 4.707e-03 / - CHEB/ -7.523e-02 2.164e-02 1.447e-02 3.576e-03 / - -! Reaction index: Chemkin #1124; RMG #55438 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2847); -C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.540e+01 -1.115e+00 -3.872e-01 -2.181e-02 / - CHEB/ 1.599e+01 1.918e+00 4.493e-03 -2.768e-02 / - CHEB/ -4.224e-02 3.964e-01 2.708e-02 -1.280e-02 / - CHEB/ -1.435e-01 1.722e-01 3.127e-02 -1.075e-02 / - CHEB/ -7.663e-02 1.187e-01 3.289e-02 -5.190e-03 / - CHEB/ -6.290e-02 3.953e-02 2.303e-02 -4.778e-04 / - -! Reaction index: Chemkin #1125; RMG #55439 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2871); -C8H13O2(2655)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.465e+01 -1.095e+00 -3.880e-01 -2.196e-02 / - CHEB/ 1.612e+01 1.911e+00 7.698e-03 -2.759e-02 / - CHEB/ 1.330e-02 3.947e-01 2.729e-02 -1.279e-02 / - CHEB/ -1.569e-01 1.714e-01 3.180e-02 -1.085e-02 / - CHEB/ -9.567e-02 1.180e-01 3.329e-02 -5.128e-03 / - CHEB/ -7.156e-02 3.887e-02 2.313e-02 -3.421e-04 / - -! Reaction index: Chemkin #1126; RMG #55586 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3210); -C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.079e+00 1.958e+00 -2.656e-02 -1.485e-02 / - CHEB/ 1.590e+01 6.286e-03 4.782e-03 2.824e-03 / - CHEB/ -1.740e-02 -2.135e-03 -3.022e-03 -7.668e-04 / - CHEB/ -1.582e-01 1.389e-02 8.236e-03 4.333e-03 / - CHEB/ -1.189e-01 9.894e-03 6.565e-03 3.094e-03 / - CHEB/ -1.970e-02 1.794e-03 1.304e-03 4.736e-04 / - -! Reaction index: Chemkin #1127; RMG #55587 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), OH_rad(18); C8H13O2(2692), C8H12O(1300); -C8H13O2(2692)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.531e+01 1.994e+00 -4.391e-03 -2.450e-03 / - CHEB/ 3.586e+01 -5.454e-03 -3.770e-03 -2.089e-03 / - CHEB/ -1.390e-03 -2.179e-03 -1.507e-03 -8.366e-04 / - CHEB/ -1.918e-01 1.669e-03 1.154e-03 6.398e-04 / - CHEB/ -1.567e-01 2.502e-03 1.726e-03 9.527e-04 / - CHEB/ -3.290e-02 1.428e-03 9.812e-04 5.375e-04 / - -! Reaction index: Chemkin #1128; RMG #55681 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3189); -C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.653e+01 8.163e-01 -2.391e-01 2.209e-02 / - CHEB/ 2.646e+01 6.868e-01 -2.238e-02 -6.239e-02 / - CHEB/ 5.866e-02 1.744e-01 8.392e-02 -2.076e-02 / - CHEB/ -1.637e-01 9.463e-02 4.383e-02 5.625e-03 / - CHEB/ -1.259e-01 7.238e-02 1.941e-02 3.573e-03 / - CHEB/ -3.862e-02 2.016e-02 1.353e-02 3.183e-03 / - -! Reaction index: Chemkin #1129; RMG #55682 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2847); -C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.456e+01 -6.908e-01 -2.643e-01 -7.404e-03 / - CHEB/ 1.536e+01 1.455e+00 -9.791e-02 -2.794e-02 / - CHEB/ -7.155e-02 4.579e-01 2.130e-02 -2.073e-02 / - CHEB/ -2.045e-01 1.793e-01 3.561e-02 -8.548e-03 / - CHEB/ -7.027e-02 1.025e-01 2.807e-02 -5.772e-03 / - CHEB/ -2.558e-02 3.821e-02 2.120e-02 -1.642e-03 / - -! Reaction index: Chemkin #1130; RMG #55684 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2871); -C8H13O2(2692)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.381e+01 -6.765e-01 -2.659e-01 -7.270e-03 / - CHEB/ 1.550e+01 1.455e+00 -9.477e-02 -2.843e-02 / - CHEB/ -1.823e-02 4.559e-01 2.218e-02 -2.049e-02 / - CHEB/ -2.179e-01 1.783e-01 3.601e-02 -8.676e-03 / - CHEB/ -8.919e-02 1.019e-01 2.850e-02 -5.748e-03 / - CHEB/ -3.424e-02 3.763e-02 2.137e-02 -1.482e-03 / - -! Reaction index: Chemkin #1131; RMG #55241 -! PDep reaction: PDepNetwork #180 -! Flux pairs: OH_rad(18), C8H13O2(10272); 2BF(1), C8H13O2(10272); -OH_rad(18)+2BF(1)(+M)<=>C8H13O2(10272)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.151e+00 8.291e-01 -1.668e-01 -1.704e-02 / - CHEB/ 1.835e+00 9.187e-01 3.834e-03 -1.892e-02 / - CHEB/ -2.089e-01 1.630e-01 5.885e-02 -9.097e-03 / - CHEB/ -8.773e-02 1.169e-02 3.939e-02 9.554e-03 / - CHEB/ 5.242e-03 1.397e-02 1.366e-02 7.062e-03 / - CHEB/ -6.491e-03 1.964e-03 4.163e-03 2.734e-03 / - -! Reaction index: Chemkin #1132; RMG #56014 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), C8H13O2(2658); -C8H13O2(10272)(+M)<=>C8H13O2(2658)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.080e+01 -3.489e-01 -2.893e-01 3.824e-03 / - CHEB/ 1.133e+01 2.021e+00 -2.028e-01 -3.308e-02 / - CHEB/ -5.792e-01 7.956e-01 -3.658e-03 -2.375e-02 / - CHEB/ -3.412e-01 3.211e-01 2.908e-02 -1.525e-02 / - CHEB/ -7.472e-02 1.641e-01 2.896e-02 -8.356e-03 / - CHEB/ -5.982e-02 6.686e-02 2.377e-02 -1.285e-03 / - -! Reaction index: Chemkin #1133; RMG #56013 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), C8H13O2(2841); -C8H13O2(10272)(+M)<=>C8H13O2(2841)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.052e+00 6.447e-01 -1.452e-01 5.019e-03 / - CHEB/ 9.680e+00 1.118e+00 -2.148e-01 -2.576e-03 / - CHEB/ -2.382e-01 7.266e-01 -8.270e-02 -2.626e-02 / - CHEB/ -2.679e-01 3.739e-01 9.406e-03 -2.720e-02 / - CHEB/ -1.016e-01 1.620e-01 3.352e-02 -1.289e-02 / - CHEB/ -6.059e-02 5.989e-02 2.602e-02 -1.274e-03 / - -! Reaction index: Chemkin #1134; RMG #56015 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), C8H13O2(2655); -C8H13O2(10272)(+M)<=>C8H13O2(2655)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.148e+00 1.277e+00 -2.064e-01 5.655e-04 / - CHEB/ 9.861e+00 1.459e+00 -1.001e-01 -2.984e-02 / - CHEB/ -5.670e-01 5.233e-01 1.825e-02 -1.394e-02 / - CHEB/ -3.247e-01 2.028e-01 2.170e-02 -7.629e-03 / - CHEB/ -1.198e-01 1.048e-01 2.096e-02 -6.564e-03 / - CHEB/ -6.275e-02 3.691e-02 2.060e-02 -2.553e-03 / - -! Reaction index: Chemkin #1135; RMG #55998 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), C8H13O2(2692); -C8H13O2(10272)(+M)<=>C8H13O2(2692)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.679e+00 2.306e+00 -6.895e-02 -6.426e-04 / - CHEB/ 7.901e+00 5.561e-01 -1.073e-01 -2.812e-03 / - CHEB/ -2.798e-01 3.978e-01 -5.573e-02 -1.280e-02 / - CHEB/ -2.120e-01 2.316e-01 -6.772e-03 -1.567e-02 / - CHEB/ -1.299e-01 1.075e-01 1.752e-02 -1.142e-02 / - CHEB/ -6.772e-02 3.648e-02 2.113e-02 -4.623e-03 / - -! Reaction index: Chemkin #1136; RMG #55249 -! PDep reaction: PDepNetwork #180 -! Flux pairs: 2BF(1), C7H13O(10279); OH_rad(18), CO(108); -OH_rad(18)+2BF(1)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.111e+01 -1.158e+00 -1.669e-01 -1.707e-02 / - CHEB/ 2.192e+00 9.201e-01 6.591e-03 -1.907e-02 / - CHEB/ -1.387e-01 1.555e-01 5.965e-02 -8.448e-03 / - CHEB/ -6.933e-02 7.685e-03 3.857e-02 9.855e-03 / - CHEB/ 1.042e-02 1.326e-02 1.303e-02 7.062e-03 / - CHEB/ -5.237e-03 2.131e-03 3.891e-03 2.705e-03 / - -! Reaction index: Chemkin #1137; RMG #55297 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), CO(108); C8H13O2(2658), C7H13O(10279); -C8H13O2(2658)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.692e+00 -1.190e+00 -2.119e-01 -1.332e-02 / - CHEB/ 1.217e+01 1.298e+00 -1.535e-01 -4.318e-03 / - CHEB/ -5.216e-01 5.880e-01 -2.967e-02 -2.501e-02 / - CHEB/ -2.744e-01 2.617e-01 2.246e-02 -6.428e-03 / - CHEB/ -1.008e-01 1.298e-01 1.626e-02 -1.826e-03 / - CHEB/ -6.754e-02 5.550e-02 1.118e-02 -3.517e-03 / - -! Reaction index: Chemkin #1138; RMG #55382 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), CO(108); C8H13O2(2841), C7H13O(10279); -C8H13O2(2841)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.994e-01 -1.619e-01 -2.137e-01 -3.778e-02 / - CHEB/ 7.809e+00 6.674e-01 4.709e-02 2.186e-02 / - CHEB/ -7.493e-02 2.189e-01 -6.729e-02 1.407e-02 / - CHEB/ -9.114e-02 2.096e-01 -2.849e-02 -4.042e-03 / - CHEB/ -8.087e-02 1.343e-01 -1.734e-03 -3.607e-03 / - CHEB/ -6.474e-02 5.614e-02 5.102e-04 -5.449e-03 / - -! Reaction index: Chemkin #1139; RMG #55479 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), CO(108); C8H13O2(2655), C7H13O(10279); -C8H13O2(2655)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.611e-01 4.975e-01 -1.518e-01 -2.095e-02 / - CHEB/ 1.050e+01 8.283e-01 -5.113e-02 -6.008e-03 / - CHEB/ -7.572e-01 3.378e-01 1.936e-02 -1.923e-02 / - CHEB/ -3.288e-01 1.341e-01 4.470e-02 3.248e-04 / - CHEB/ -1.567e-01 5.053e-02 2.564e-02 4.965e-03 / - CHEB/ -7.009e-02 5.790e-03 1.030e-02 1.758e-03 / - -! Reaction index: Chemkin #1140; RMG #55634 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), CO(108); C8H13O2(2692), C7H13O(10279); -C8H13O2(2692)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.386e+00 1.000e+00 -1.465e-01 -7.263e-03 / - CHEB/ 2.903e+00 9.059e-01 2.012e-02 -3.066e-02 / - CHEB/ -4.394e-01 9.887e-02 7.654e-02 5.757e-03 / - CHEB/ -1.350e-01 -1.909e-02 2.608e-02 1.176e-02 / - CHEB/ -6.870e-02 -2.492e-03 7.087e-03 4.992e-03 / - CHEB/ -2.343e-02 -9.518e-03 -1.908e-04 2.739e-03 / - -! Reaction index: Chemkin #1141; RMG #55996 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), CO(108); C8H13O2(10272), C7H13O(10279); -C8H13O2(10272)(+M)<=>CO(108)+C7H13O(10279)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.006e+01 1.992e+00 -5.684e-03 -3.139e-03 / - CHEB/ -3.243e-01 1.068e-02 7.345e-03 4.032e-03 / - CHEB/ -5.612e-02 -3.689e-03 -2.511e-03 -1.351e-03 / - CHEB/ -1.356e-02 6.727e-04 4.437e-04 2.231e-04 / - CHEB/ -4.980e-03 -3.344e-05 -1.581e-05 -1.084e-06 / - CHEB/ -1.763e-03 5.815e-07 -8.846e-07 -1.788e-06 / - -! Reaction index: Chemkin #1142; RMG #56016 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), OH_rad(18); C8H13O2(10272), C8H12O(1300); -C8H13O2(10272)(+M)<=>OH_rad(18)+C8H12O(1300)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.349e+01 1.597e+00 -2.049e-01 -5.644e-02 / - CHEB/ 3.236e+01 2.928e-01 1.241e-01 1.282e-02 / - CHEB/ -1.770e-01 7.738e-03 1.976e-02 1.730e-02 / - CHEB/ -5.303e-02 3.144e-02 1.601e-02 5.273e-03 / - CHEB/ -7.220e-03 3.928e-02 1.900e-02 4.152e-03 / - CHEB/ -9.218e-03 9.217e-03 6.438e-03 3.169e-03 / - -! Reaction index: Chemkin #1143; RMG #56017 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3210); -C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(3210)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.968e+00 5.957e-01 -1.187e-01 2.749e-03 / - CHEB/ 1.462e+01 8.769e-01 -1.077e-01 -1.901e-02 / - CHEB/ 2.898e-02 3.477e-01 4.796e-02 -3.227e-02 / - CHEB/ -4.427e-02 7.057e-02 7.216e-02 -7.791e-03 / - CHEB/ 3.421e-02 1.462e-02 3.032e-02 1.001e-02 / - CHEB/ 4.281e-03 6.242e-03 6.761e-03 8.593e-03 / - -! Reaction index: Chemkin #1144; RMG #56018 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3189); -C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(3189)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.546e+01 7.018e-03 -4.674e-01 2.498e-02 / - CHEB/ 2.351e+01 1.416e+00 8.516e-02 -1.197e-01 / - CHEB/ -6.918e-02 2.330e-01 1.726e-01 3.665e-03 / - CHEB/ -3.855e-02 8.671e-02 5.880e-02 2.370e-02 / - CHEB/ 1.792e-02 9.187e-02 2.128e-02 3.707e-03 / - CHEB/ -1.916e-02 2.259e-02 1.618e-02 3.278e-03 / - -! Reaction index: Chemkin #1145; RMG #56019 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2847); -C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(2847)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.557e+01 -1.574e+00 -3.614e-01 -7.536e-03 / - CHEB/ 1.429e+01 2.189e+00 -1.150e-01 -3.713e-02 / - CHEB/ -2.142e-01 6.424e-01 5.291e-02 -3.351e-02 / - CHEB/ -1.381e-01 1.975e-01 8.391e-02 -2.190e-02 / - CHEB/ 6.925e-02 9.187e-02 5.504e-02 1.504e-03 / - CHEB/ -2.258e-03 2.880e-02 2.356e-02 7.714e-03 / - -! Reaction index: Chemkin #1146; RMG #56021 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2871); -C8H13O2(10272)(+M)<=>H_rad(19)+C8H12O2(2871)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.480e+01 -1.560e+00 -3.620e-01 -7.749e-03 / - CHEB/ 1.442e+01 2.189e+00 -1.128e-01 -3.698e-02 / - CHEB/ -1.611e-01 6.410e-01 5.412e-02 -3.376e-02 / - CHEB/ -1.515e-01 1.953e-01 8.509e-02 -2.177e-02 / - CHEB/ 5.039e-02 9.060e-02 5.517e-02 1.914e-03 / - CHEB/ -1.103e-02 2.823e-02 2.331e-02 7.885e-03 / - -! Reaction index: Chemkin #1147; RMG #19577 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), CO(108); C8H12O2(3210), C7H12O(3335); -C8H12O2(3210)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.727e+01 1.526e-01 -2.775e-02 5.847e-04 / - CHEB/ 2.333e+01 2.876e-01 -5.039e-02 4.722e-04 / - CHEB/ -1.946e-01 2.403e-01 -3.709e-02 -1.171e-03 / - CHEB/ -1.845e-01 1.770e-01 -2.059e-02 -2.739e-03 / - CHEB/ -1.315e-01 1.136e-01 -6.224e-03 -3.340e-03 / - CHEB/ -8.341e-02 6.226e-02 2.740e-03 -2.743e-03 / - -! Reaction index: Chemkin #1148; RMG #20917 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), CO(108); C8H12O2(2847), C7H12O(3335); -C8H12O2(2847)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.421e+01 -1.199e+00 -2.626e-01 -1.561e-02 / - CHEB/ 2.616e+01 1.075e+00 3.340e-02 -1.843e-02 / - CHEB/ -6.102e-01 3.043e-01 5.854e-02 -1.058e-02 / - CHEB/ -6.499e-01 1.207e-01 2.023e-02 1.850e-02 / - CHEB/ -3.447e-01 5.828e-02 -5.305e-03 1.084e-02 / - CHEB/ -1.021e-01 1.400e-02 -5.560e-03 1.467e-04 / - -! Reaction index: Chemkin #1149; RMG #21025 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), CO(108); C8H12O2(2871), C7H12O(3335); -C8H12O2(2871)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.298e+01 -8.849e-01 -1.686e-01 2.583e-02 / - CHEB/ 2.586e+01 1.156e+00 -6.352e-02 -5.505e-02 / - CHEB/ -2.239e-01 4.754e-01 4.901e-02 -1.334e-02 / - CHEB/ -4.555e-01 1.839e-01 9.847e-04 1.761e-02 / - CHEB/ -2.455e-01 6.611e-02 -1.950e-02 8.190e-03 / - CHEB/ -5.827e-02 1.083e-02 -4.321e-03 -3.985e-04 / - -! Reaction index: Chemkin #1150; RMG #22653 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), CO(108); C8H12O2(3189), C7H12O(3335); -C8H12O2(3189)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.310e+01 2.173e-01 -4.970e-02 -5.072e-03 / - CHEB/ 1.299e+01 4.756e-01 -4.608e-02 5.495e-03 / - CHEB/ -1.973e-02 3.405e-01 -4.587e-02 -4.509e-03 / - CHEB/ -3.191e-01 2.333e-01 -1.473e-02 -5.468e-03 / - CHEB/ -1.879e-01 1.265e-01 5.258e-03 -4.350e-03 / - CHEB/ -4.989e-02 5.052e-02 1.229e-02 -2.572e-03 / - -! Reaction index: Chemkin #1151; RMG #22933 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), CO(108); C8H12O2(3601), C7H12O(3335); -C8H12O2(3601)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.792e+01 1.722e-01 -4.699e-02 -5.216e-03 / - CHEB/ 1.763e+01 4.032e-01 -3.868e-02 6.469e-03 / - CHEB/ 1.199e-01 2.903e-01 -4.430e-02 -2.986e-03 / - CHEB/ -3.700e-01 2.099e-01 -1.896e-02 -4.546e-03 / - CHEB/ -2.760e-01 1.250e-01 -8.291e-04 -3.953e-03 / - CHEB/ -8.362e-02 5.930e-02 7.474e-03 -2.839e-03 / - -! Reaction index: Chemkin #1152; RMG #24397 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), CO(108); C8H12O2(3525), C7H12O(3335); -C8H12O2(3525)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.454e+01 -1.741e+00 -3.826e-01 2.619e-02 / - CHEB/ 2.641e+01 1.771e+00 4.894e-02 -9.965e-02 / - CHEB/ -2.533e-01 4.093e-01 1.152e-01 1.204e-02 / - CHEB/ -2.996e-01 4.367e-02 -1.050e-02 3.508e-02 / - CHEB/ -1.540e-01 2.215e-02 -3.586e-02 6.235e-03 / - CHEB/ -9.220e-02 1.950e-02 -2.992e-03 -3.307e-03 / - -! Reaction index: Chemkin #1153; RMG #25654 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), CO(108); C8H12O2(4192), C7H12O(3335); -C8H12O2(4192)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.790e+01 -2.101e+00 -4.850e-01 1.953e-02 / - CHEB/ 2.621e+01 1.570e+00 3.455e-02 -7.181e-02 / - CHEB/ -3.435e-01 2.501e-01 7.403e-02 -1.020e-03 / - CHEB/ -4.736e-01 -1.712e-02 1.361e-02 2.686e-02 / - CHEB/ -2.426e-01 3.564e-02 -1.680e-02 6.890e-03 / - CHEB/ -9.388e-02 7.475e-02 -2.881e-03 -5.531e-03 / - -! Reaction index: Chemkin #1154; RMG #56297 -! Template reaction: Disproportionation -! Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -! Multiplied by reaction path degeneracy 2.0 -O2(16)+C7H13O(10279)<=>hydroperoxyl(17)+C7H12O(3335) 1.144180e+13 0.000 2.303 - -! Reaction index: Chemkin #1155; RMG #56307 -! PDep reaction: PDepNetwork #740 -! Flux pairs: C7H13O(10279), H_rad(19); C7H13O(10279), C7H12O(3335); -C7H13O(10279)(+M)<=>H_rad(19)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.760e+00 3.143e-01 -8.776e-02 8.395e-03 / - CHEB/ 1.521e+01 5.277e-01 -1.305e-01 4.121e-03 / - CHEB/ -2.415e-01 3.195e-01 -4.637e-02 -1.434e-02 / - CHEB/ -1.464e-01 1.464e-01 8.157e-03 -1.814e-02 / - CHEB/ -7.548e-02 6.170e-02 1.849e-02 -9.848e-03 / - CHEB/ -4.790e-02 3.408e-02 1.008e-02 -2.076e-03 / - -! Reaction index: Chemkin #1156; RMG #56508 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C7H12O(3335); C7H13O(10279), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C7H13O(10279)+2BF_radical_2(6)<=>C7H12O(3335)+2BF(1) 2.855610e+13 -0.375 0.406 - -! Reaction index: Chemkin #1157; RMG #56512 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C7H13O(10279)+2BF_radical_1(4)<=>C7H12O(3335)+2BF(1) 2.855610e+13 -0.375 0.503 - -! Reaction index: Chemkin #1158; RMG #56516 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C7H13O(10279)+2BF_radical_3(8)<=>C7H12O(3335)+2BF(1) 2.855610e+13 -0.375 2.223 - -! Reaction index: Chemkin #1159; RMG #56520 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -C7H13O(10279)+2BF_radical_0(2)<=>C7H12O(3335)+2BF(1) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #1160; RMG #56524 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C7H13O(10279)+C8H11O(10)<=>C7H12O(3335)+2BF(1) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1161; RMG #56528 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C7H13O(10279)+C8H11O(12)<=>C7H12O(3335)+2BF(1) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1162; RMG #56532 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C7H13O(10279)+C8H11O(14)<=>C7H12O(3335)+2BF(1) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1163; RMG #56841 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), C8H10O(1374); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+2BF_radical_0(2)<=>H2(23)+C8H10O(1374) 3.620000e+12 0.000 0.000 - -! Reaction index: Chemkin #1164; RMG #56845 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1374); H_rad(19), H2(23); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -H_rad(19)+2BF_radical_1(4)<=>H2(23)+C8H10O(1374) 2.169000e+13 0.000 2.613 - -! Reaction index: Chemkin #1165; RMG #56847 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1397); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+2BF_radical_1(4)<=>H2(23)+C8H10O(1397) 3.620000e+12 0.000 0.000 - -! Reaction index: Chemkin #1166; RMG #56848 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1397); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+2BF_radical_2(6)<=>H2(23)+C8H10O(1397) 3.620000e+12 0.000 0.000 - -! Reaction index: Chemkin #1167; RMG #56890 -! Template reaction: Disproportionation -! Flux pairs: hydroperoxyl(17), H2O2(28); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -hydroperoxyl(17)+C7H13O(10279)<=>H2O2(28)+C7H12O(3335) 1.210000e+13 0.000 0.592 - -! Reaction index: Chemkin #1168; RMG #57183 -! PDep reaction: PDepNetwork #760 -! Flux pairs: CO(108), C8H12O2(3461); C7H12O(3335), C8H12O2(3461); -CO(108)+C7H12O(3335)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.456e+01 -5.483e-02 -1.490e-01 -4.851e-02 / - CHEB/ 2.527e+01 4.920e-01 7.984e-02 5.477e-02 / - CHEB/ -6.342e-02 1.761e-01 -5.467e-02 -1.973e-03 / - CHEB/ -4.772e-01 1.660e-01 -1.193e-02 -1.668e-03 / - CHEB/ -2.625e-01 1.041e-01 1.400e-03 -2.238e-03 / - CHEB/ -6.105e-02 4.773e-02 6.275e-04 -4.453e-03 / - -! Reaction index: Chemkin #1169; RMG #57186 -! PDep reaction: PDepNetwork #760 -! Flux pairs: CO(108), C8H12O2(3585); C7H12O(3335), C8H12O2(3585); -CO(108)+C7H12O(3335)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.529e+01 -5.147e-01 -2.743e-01 -9.238e-03 / - CHEB/ 2.692e+01 1.183e+00 9.865e-02 -2.481e-02 / - CHEB/ 2.327e-01 2.651e-01 6.704e-03 2.717e-02 / - CHEB/ -4.574e-01 9.831e-02 -3.267e-02 1.270e-02 / - CHEB/ -2.717e-01 7.697e-02 -9.247e-03 -1.117e-02 / - CHEB/ -7.270e-02 4.875e-02 1.856e-02 -7.477e-03 / - -! Reaction index: Chemkin #1170; RMG #57187 -! PDep reaction: PDepNetwork #760 -! Flux pairs: C7H12O(3335), 2BF_radical_3(8); CO(108), OH_rad(18); -CO(108)+C7H12O(3335)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.590e+01 -1.676e+00 -6.064e-02 -6.937e-03 / - CHEB/ 2.883e+01 6.530e-01 -5.613e-02 6.406e-03 / - CHEB/ 6.240e-01 4.302e-01 -4.417e-02 -1.065e-02 / - CHEB/ -2.308e-01 2.473e-01 6.677e-03 -7.061e-03 / - CHEB/ -1.624e-01 8.905e-02 2.419e-02 -4.858e-03 / - CHEB/ -2.716e-02 8.185e-03 2.198e-02 -4.662e-04 / - -! Reaction index: Chemkin #1171; RMG #57188 -! PDep reaction: PDepNetwork #760 -! Flux pairs: C7H12O(3335), C8H11O(14); CO(108), OH_rad(18); -CO(108)+C7H12O(3335)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.830e+01 -1.626e+00 -1.030e-01 -1.387e-02 / - CHEB/ 3.537e+01 7.844e-01 -5.319e-02 1.891e-02 / - CHEB/ -4.613e-01 4.115e-01 -2.811e-02 -1.873e-02 / - CHEB/ -3.605e-01 1.679e-01 3.471e-02 -1.348e-02 / - CHEB/ -1.733e-01 3.227e-02 3.836e-02 -2.306e-03 / - CHEB/ -1.670e-02 -4.946e-03 1.456e-02 3.765e-03 / - -! Reaction index: Chemkin #1172; RMG #58127 -! PDep reaction: PDepNetwork #630 -! Flux pairs: C6H8O(3457), 2BF_radical_1(4); C3H6(177), R1_44(40); -C3H6(177)+C6H8O(3457)(+M)<=>R1_44(40)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.292e+01 -5.076e-01 -2.070e-01 -2.461e-02 / - CHEB/ 1.796e+01 5.300e-01 1.917e-01 3.108e-03 / - CHEB/ -1.246e-01 6.298e-02 5.249e-02 2.541e-02 / - CHEB/ -1.043e-01 -5.750e-02 -1.745e-02 5.340e-03 / - CHEB/ 6.850e-03 -3.651e-02 -2.055e-02 -6.085e-03 / - CHEB/ 2.289e-02 -3.660e-03 -5.594e-03 -4.645e-03 / - -! Reaction index: Chemkin #1173; RMG #58846 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(1423); -C7H8O(4713)(+M)<=>C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.939e+00 2.932e+00 -2.529e-01 2.719e-02 / - CHEB/ -1.331e+00 5.247e-01 5.175e-02 -4.442e-02 / - CHEB/ -6.265e-01 1.239e-01 6.957e-02 4.611e-03 / - CHEB/ -3.814e-01 4.976e-02 2.903e-02 9.179e-03 / - CHEB/ -2.523e-01 4.952e-02 8.454e-03 -2.504e-04 / - CHEB/ -1.507e-01 3.351e-02 3.416e-03 -3.045e-03 / - -! Reaction index: Chemkin #1174; RMG #58913 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(4707); -C7H8O(4713)(+M)<=>C7H8O(4707)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.179e+00 2.777e+00 -3.418e-01 -1.233e-02 / - CHEB/ -8.743e-01 5.677e-01 8.310e-02 -2.804e-02 / - CHEB/ -5.737e-01 1.009e-01 5.597e-02 3.715e-04 / - CHEB/ -4.407e-01 5.781e-02 3.195e-02 9.351e-03 / - CHEB/ -2.825e-01 6.309e-02 1.563e-02 2.324e-03 / - CHEB/ -1.396e-01 4.093e-02 7.364e-03 -1.531e-03 / - -! Reaction index: Chemkin #1175; RMG #58914 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(4800); -C7H8O(4713)(+M)<=>C7H8O(4800)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.933e+00 2.917e+00 -3.249e-01 -2.221e-02 / - CHEB/ -1.033e+00 7.102e-01 1.235e-01 -3.121e-02 / - CHEB/ -7.386e-01 1.206e-01 7.535e-02 9.643e-03 / - CHEB/ -4.430e-01 3.659e-02 3.171e-02 1.456e-02 / - CHEB/ -2.085e-01 4.137e-02 1.059e-02 1.943e-03 / - CHEB/ -8.388e-02 2.646e-02 4.252e-03 -2.610e-03 / - -! Reaction index: Chemkin #1176; RMG #58915 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(4797); -C7H8O(4713)(+M)<=>C7H8O(4797)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.344e+00 2.863e+00 -3.320e-01 -1.848e-02 / - CHEB/ 6.287e-02 6.606e-01 1.068e-01 -3.079e-02 / - CHEB/ -5.315e-01 1.189e-01 6.844e-02 5.392e-03 / - CHEB/ -5.083e-01 4.777e-02 3.315e-02 1.261e-02 / - CHEB/ -2.500e-01 5.081e-02 1.343e-02 2.328e-03 / - CHEB/ -8.220e-02 3.257e-02 5.755e-03 -2.205e-03 / - -! Reaction index: Chemkin #1177; RMG #58845 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(1844); -C7H8O(4713)(+M)<=>C7H8O(1844)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.056e+00 2.844e+00 -1.344e-01 2.117e-02 / - CHEB/ -3.609e-01 9.444e-01 3.538e-03 -3.269e-02 / - CHEB/ -9.615e-01 2.322e-01 8.369e-02 -1.023e-02 / - CHEB/ -3.859e-01 -4.851e-02 3.302e-02 1.146e-02 / - CHEB/ -1.085e-01 -5.739e-02 -8.102e-03 6.691e-03 / - CHEB/ -2.616e-02 -8.240e-03 -1.116e-02 -1.317e-03 / - -! Reaction index: Chemkin #1178; RMG #58917 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(4796); -C7H8O(4713)(+M)<=>C7H8O(4796)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.490e+00 1.285e+00 -4.478e-01 7.725e-03 / - CHEB/ -9.385e-01 1.159e+00 1.935e-02 -2.410e-02 / - CHEB/ -8.079e-01 2.663e-01 7.636e-02 -2.452e-03 / - CHEB/ -4.618e-01 2.798e-02 6.185e-02 6.932e-03 / - CHEB/ -2.051e-01 1.268e-02 2.621e-02 2.301e-03 / - CHEB/ -8.858e-02 2.609e-02 2.976e-03 -5.707e-04 / - -! Reaction index: Chemkin #1179; RMG #58267 -! PDep reaction: PDepNetwork #291 -! Flux pairs: C7H8O(4707), C7H8O(3872); -C7H8O(4707)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.692e+01 3.665e+00 -2.047e-01 -8.864e-02 / - CHEB/ 2.686e+01 1.469e-01 8.646e-02 3.391e-02 / - CHEB/ -2.285e+00 1.249e-01 7.098e-02 2.632e-02 / - CHEB/ -6.120e-01 -2.284e-02 -1.154e-02 -2.535e-03 / - CHEB/ -4.123e-01 -2.956e-03 -5.574e-04 4.262e-04 / - CHEB/ -2.621e-01 9.572e-03 6.992e-03 3.743e-03 / - -! Reaction index: Chemkin #1180; RMG #58362 -! PDep reaction: PDepNetwork #292 -! Flux pairs: C7H8O(4800), C7H8O(3872); -C7H8O(4800)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.426e+01 3.740e+00 -1.622e-01 -7.313e-02 / - CHEB/ 1.473e+01 1.787e-01 1.064e-01 4.305e-02 / - CHEB/ -2.483e+00 6.037e-02 3.769e-02 1.724e-02 / - CHEB/ -5.051e-01 -4.168e-02 -2.227e-02 -6.492e-03 / - CHEB/ -3.505e-01 1.539e-02 7.377e-03 1.236e-03 / - CHEB/ -1.835e-01 9.962e-03 6.614e-03 3.190e-03 / - -! Reaction index: Chemkin #1181; RMG #58457 -! PDep reaction: PDepNetwork #293 -! Flux pairs: C7H8O(4797), C7H8O(3872); -C7H8O(4797)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.746e+01 3.729e+00 -1.684e-01 -7.563e-02 / - CHEB/ 1.759e+01 1.795e-01 1.065e-01 4.268e-02 / - CHEB/ -2.240e+00 6.473e-02 4.019e-02 1.818e-02 / - CHEB/ -6.005e-01 -4.459e-02 -2.382e-02 -6.943e-03 / - CHEB/ -3.641e-01 1.583e-02 7.500e-03 1.141e-03 / - CHEB/ -1.839e-01 1.162e-02 7.619e-03 3.603e-03 / - -! Reaction index: Chemkin #1182; RMG #58563 -! PDep reaction: PDepNetwork #468 -! Flux pairs: C7H8O(4796), C7H8O(3872); -C7H8O(4796)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.896e+01 3.201e+00 -4.093e-01 -1.243e-01 / - CHEB/ 2.859e+01 -1.642e-01 -4.722e-02 9.997e-03 / - CHEB/ -2.316e+00 3.316e-01 1.568e-01 3.442e-02 / - CHEB/ -5.185e-01 6.228e-02 1.975e-02 -4.520e-04 / - CHEB/ -2.844e-01 -3.986e-02 -1.312e-02 1.295e-03 / - CHEB/ -1.701e-01 -1.537e-02 3.136e-03 6.840e-03 / - -! Reaction index: Chemkin #1183; RMG #58916 -! PDep reaction: PDepNetwork #766 -! Flux pairs: C7H8O(4713), C7H8O(3872); -C7H8O(4713)(+M)<=>C7H8O(3872)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.410e+01 3.936e+00 -3.951e-02 -1.751e-02 / - CHEB/ 5.355e+00 7.313e-02 4.487e-02 1.964e-02 / - CHEB/ -1.215e+00 1.788e-03 4.259e-04 -4.707e-04 / - CHEB/ -3.372e-01 -1.892e-02 -1.004e-02 -2.929e-03 / - CHEB/ -1.888e-01 3.894e-03 1.272e-03 -4.249e-04 / - CHEB/ -1.207e-01 3.452e-03 2.092e-03 8.375e-04 / - -! Reaction index: Chemkin #1184; RMG #60107 -! PDep reaction: PDepNetwork #593 -! Flux pairs: C6H8O(3458), 2BF_radical_1(4); C3H6(177), R1_44(40); -C3H6(177)+C6H8O(3458)(+M)<=>R1_44(40)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.680e+01 -4.053e-01 -2.024e-01 -5.170e-02 / - CHEB/ 2.121e+01 3.270e-01 1.456e-01 2.161e-02 / - CHEB/ -1.772e-01 8.645e-02 5.475e-02 2.282e-02 / - CHEB/ -2.376e-01 1.183e-02 1.202e-02 9.008e-03 / - CHEB/ -1.203e-01 -9.610e-03 -3.706e-03 5.861e-04 / - CHEB/ -3.918e-02 -1.050e-02 -6.043e-03 -2.071e-03 / - -! Reaction index: Chemkin #1185; RMG #61116 -! PDep reaction: PDepNetwork #67 -! Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.468e+01 -1.002e-01 -6.414e-02 -3.045e-02 / - CHEB/ 1.821e+01 8.377e-02 5.236e-02 2.354e-02 / - CHEB/ 6.786e-01 1.790e-02 1.188e-02 6.064e-03 / - CHEB/ 1.437e-01 -4.422e-03 -2.258e-03 -4.850e-04 / - CHEB/ 2.449e-02 -3.001e-03 -1.868e-03 -8.218e-04 / - CHEB/ 4.336e-03 -7.008e-04 -5.336e-04 -3.345e-04 / -DUPLICATE - -! Reaction index: Chemkin #1186; RMG #61168 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), CH2CO(107); C8H13O2(2841), C6H11O(2185); -C8H13O2(2841)(+M)<=>CH2CO(107)+C6H11O(2185)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.427e+00 2.358e-02 -2.368e-01 -4.969e-02 / - CHEB/ 1.337e+01 7.136e-01 -1.634e-02 3.527e-02 / - CHEB/ 1.800e-01 4.346e-01 -1.202e-03 2.849e-03 / - CHEB/ -1.258e-01 1.967e-01 3.555e-03 -1.188e-02 / - CHEB/ -1.246e-01 6.937e-02 1.299e-03 -1.235e-02 / - CHEB/ -6.848e-02 2.912e-02 7.790e-03 -6.724e-03 / - -! Reaction index: Chemkin #1187; RMG #61224 -! PDep reaction: PDepNetwork #57 -! Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.095e+01 -4.461e-02 -2.831e-02 -1.323e-02 / - CHEB/ 1.541e+01 4.519e-02 2.776e-02 1.203e-02 / - CHEB/ -3.988e-01 3.312e-03 3.119e-03 2.455e-03 / - CHEB/ -4.649e-03 -9.799e-03 -6.620e-03 -3.468e-03 / - CHEB/ 1.301e-01 -6.342e-03 -4.191e-03 -2.135e-03 / - CHEB/ 1.071e-01 3.958e-03 2.440e-03 1.057e-03 / -DUPLICATE - -! Reaction index: Chemkin #1188; RMG #61283 -! PDep reaction: PDepNetwork #64 -! Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.318e+01 -8.036e-06 -5.607e-06 -3.166e-06 / - CHEB/ 1.351e+01 5.367e-06 3.745e-06 2.114e-06 / - CHEB/ 1.028e+00 -1.454e-07 -1.014e-07 -5.726e-08 / - CHEB/ 2.451e-01 1.831e-08 1.278e-08 7.213e-09 / - CHEB/ 5.118e-02 1.660e-08 1.158e-08 6.539e-09 / - CHEB/ 1.190e-02 3.189e-09 2.225e-09 1.256e-09 / -DUPLICATE - -! Reaction index: Chemkin #1189; RMG #61527 -! PDep reaction: PDepNetwork #742 -! Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); -O2(16)+C7H13O(10279)(+M)<=>hydroperoxyl(17)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.764e+00 -3.191e-01 -1.554e-01 -4.084e-02 / - CHEB/ 4.064e+00 3.171e-01 1.315e-01 1.558e-02 / - CHEB/ 1.574e-01 -5.718e-02 -9.663e-03 1.057e-02 / - CHEB/ 6.364e-02 1.519e-02 3.869e-03 -5.045e-04 / - CHEB/ 2.490e-02 2.215e-02 1.214e-02 3.766e-03 / - CHEB/ 2.061e-03 7.669e-04 1.979e-03 1.903e-03 / - -! Reaction index: Chemkin #1190; RMG #11 -! Library reaction: primaryH2O2 -! Flux pairs: H2O(27), H_rad(19); H2O(27), OH_rad(18); -H2O(27)+M<=>H_rad(19)+OH_rad(18)+M 6.060e+27 -3.312 120.770 -N2/2.00/ H2O(27)/0.00/ H2(23)/3.00/ O2(16)/0.00/ CO(108)/1.90/ - -! Reaction index: Chemkin #1191; RMG #12 -! Library reaction: primaryH2O2 -! Flux pairs: H2O(27), H2O(27); H2O(27), H_rad(19); H2O(27), OH_rad(18); -H2O(27)+H2O(27)<=>H_rad(19)+OH_rad(18)+H2O(27) 1.000000e+26 -2.440 120.160 - -! Reaction index: Chemkin #1192; RMG #13 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), O2(16); H_rad(19), H2O(27); OH_rad(18), H2O(27); -O2(16)+H_rad(19)+OH_rad(18)<=>O2(16)+H2O(27) 2.560000e+22 -1.835 0.800 - -! Reaction index: Chemkin #1193; RMG #16 -! Library reaction: primaryH2O2 -! Flux pairs: OH_rad(18), H2O(27); OH_rad(18), O(26); -OH_rad(18)+OH_rad(18)<=>O(26)+H2O(27) 2.668000e+06 1.820 -1.647 - -! Reaction index: Chemkin #1194; RMG #17 -! Library reaction: primaryH2O2 -! Flux pairs: hydroperoxyl(17), O2(16); OH_rad(18), H2O(27); -OH_rad(18)+hydroperoxyl(17)<=>O2(16)+H2O(27) 2.140000e+06 1.650 2.180 - -! Reaction index: Chemkin #1195; RMG #21 -! Library reaction: primaryH2O2 -! Flux pairs: H2O(27), hydroperoxyl(17); O(26), H_rad(19); -O(26)+H2O(27)<=>H_rad(19)+hydroperoxyl(17) 2.200000e+08 2.000 61.600 - -! Reaction index: Chemkin #1196; RMG #22 -! Library reaction: primaryH2O2 -! Flux pairs: H2O(27), hydroperoxyl(17); OH_rad(18), H2(23); -OH_rad(18)+H2O(27)<=>hydroperoxyl(17)+H2(23) 7.900000e+09 0.430 71.700 - -! Reaction index: Chemkin #1197; RMG #25 -! Library reaction: primaryH2O2 -! Flux pairs: H2O2(28), H2O(27); H_rad(19), OH_rad(18); -H_rad(19)+H2O2(28)<=>OH_rad(18)+H2O(27) 2.030000e+07 2.020 2.620 - -! Reaction index: Chemkin #1198; RMG #27 -! Library reaction: primaryH2O2 -OH_rad(18)+H2O2(28)<=>hydroperoxyl(17)+H2O(27) 1.740000e+12 0.000 0.318 -DUPLICATE -! Reaction index: Chemkin #1199; RMG #27 -! Library reaction: primaryH2O2 -OH_rad(18)+H2O2(28)<=>hydroperoxyl(17)+H2O(27) 7.590000e+13 0.000 7.269 -DUPLICATE - - -! Reaction index: Chemkin #1200; RMG #29 -! Library reaction: primaryH2O2 -! Flux pairs: OH_rad(18), H2O(27); H2(23), H_rad(19); -OH_rad(18)+H2(23)<=>H_rad(19)+H2O(27) 2.140000e+08 1.520 3.450 - -! Reaction index: Chemkin #1201; RMG #46 -! Library reaction: primaryH2O2 -! Flux pairs: O2(16), H2O(27); H2(23), O(26); -O2(16)+H2(23)<=>O(26)+H2O(27) 3.000000e+13 0.000 69.545 - -! Reaction index: Chemkin #1202; RMG #50 -! Library reaction: primaryH2O2 -! Flux pairs: H2O2(28), O2(16); O(26), H2O(27); -O(26)+H2O2(28)<=>O2(16)+H2O(27) 8.430000e+11 0.000 3.970 - -! Reaction index: Chemkin #1203; RMG #52 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), 2BF_radical_0(2); OH_rad(18), H2O(27); -OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_0(2) 2.917730e+00 3.450 2.293 - -! Reaction index: Chemkin #1204; RMG #58 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), C8H11O(10); OH_rad(18), H2O(27); -OH_rad(18)+2BF(1)<=>H2O(27)+C8H11O(10) 1.264830e+01 3.646 4.612 - -! Reaction index: Chemkin #1205; RMG #60 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), C8H11O(12); OH_rad(18), H2O(27); -OH_rad(18)+2BF(1)<=>H2O(27)+C8H11O(12) 3.943120e+00 3.756 4.509 - -! Reaction index: Chemkin #1206; RMG #62 -! Library reaction: 2BF_H_Abstraction -! Flux pairs: 2BF(1), C8H11O(14); OH_rad(18), H2O(27); -OH_rad(18)+2BF(1)<=>H2O(27)+C8H11O(14) 1.440600e+01 3.778 5.859 - -! Reaction index: Chemkin #1207; RMG #166 -! Library reaction: C2H4+O_Klipp2017 -! Flux pairs: C2H4(103), hcch(101); O(26), H2O(27); -O(26)+C2H4(103)<=>H2O(27)+hcch(101) 1.000000e+07 0.000 0.000 - -! Reaction index: Chemkin #1208; RMG #244 -! Library reaction: CurranPentane -! Flux pairs: P1_44(41), R1_44(40); OH_rad(18), H2O(27); -OH_rad(18)+P1_44(41)<=>H2O(27)+R1_44(40) 5.830000e+04 2.600 2.190 - -! Reaction index: Chemkin #1209; RMG #658 -! Library reaction: CurranPentane -! Flux pairs: IC3H7(176), C3H6(177); OH_rad(18), H2O(27); -OH_rad(18)+IC3H7(176)<=>H2O(27)+C3H6(177) 2.410000e+13 0.000 0.000 - -! Reaction index: Chemkin #1210; RMG #3273 -! Library reaction: FFCM1(-) -! Flux pairs: CH2CHO(73), CH2CO(107); OH_rad(18), H2O(27); -OH_rad(18)+CH2CHO(73)<=>H2O(27)+CH2CO(107) 1.200000e+13 0.000 0.000 - -! Reaction index: Chemkin #1211; RMG #3278 -! Library reaction: FFCM1(-) -! Flux pairs: CH3CO(104), CH2CO(107); OH_rad(18), H2O(27); -OH_rad(18)+CH3CO(104)<=>H2O(27)+CH2CO(107) 1.200000e+13 0.000 0.000 - -! Reaction index: Chemkin #1212; RMG #3297 -! Library reaction: NOx2018 -! Flux pairs: CH2O(86), CO(108); OH_rad(18), H_rad(19); OH_rad(18), H2O(27); -OH_rad(18)+CH2O(86)<=>H_rad(19)+H2O(27)+CO(108) 1.000e+00 0.000 0.000 - PLOG/ 0.040000 7.000e+10 0.911 8.646 / - PLOG/ 1.000000 7.200e+10 0.892 9.310 / - PLOG/ 10.000000 8.400e+10 0.879 9.843 / - -! Reaction index: Chemkin #1213; RMG #3332 -! Library reaction: NOx2018 -! Flux pairs: C2H5(127), C2H4(103); OH_rad(18), H2O(27); -OH_rad(18)+C2H5(127)<=>H2O(27)+C2H4(103) 1.000e+00 0.000 0.000 - PLOG/ 0.001000 1.300e+19 -1.960 0.273 / - PLOG/ 0.010000 1.200e+19 -1.953 0.239 / - PLOG/ 0.100000 4.100e+19 -2.101 0.625 / - PLOG/ 1.000000 7.900e+22 -2.989 3.863 / - PLOG/ 10.000000 2.800e+24 -3.329 7.749 / - PLOG/ 100.000000 4.700e+18 -1.581 7.999 / - -! Reaction index: Chemkin #1214; RMG #4271 -! Library reaction: JetSurF2.0 -! Flux pairs: H2O(27), H2O(27); H_rad(19), H2(23); H_rad(19), H2(23); -!H_rad(19)+H_rad(19)+H2O(27)<=>H2(23)+H2O(27) 5.624000e+19 -1.250 0.000 - -! Reaction index: Chemkin #1215; RMG #4317 -! Library reaction: JetSurF2.0 -! Flux pairs: NC3H7(175), C3H6(177); OH_rad(18), H2O(27); -OH_rad(18)+NC3H7(175)<=>H2O(27)+C3H6(177) 2.400000e+13 0.000 0.000 - -! Reaction index: Chemkin #1216; RMG #4348 -! Library reaction: JetSurF2.0 -! Flux pairs: PC4H9(264), C4H8-1(270); OH_rad(18), H2O(27); -OH_rad(18)+PC4H9(264)<=>H2O(27)+C4H8-1(270) 2.400000e+13 0.000 0.000 - -! Reaction index: Chemkin #1217; RMG #16957 -! Template reaction: H_Abstraction -! Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_2(6); -! From training reaction 3104 used for C/H2/NonDeC;O_pri_rad -! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_2(6) 1.400115e+07 1.600 0.471 - -! Reaction index: Chemkin #1218; RMG #16958 -! Template reaction: H_Abstraction -! Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_1(4); -! From training reaction 3104 used for C/H2/NonDeC;O_pri_rad -! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_1(4) 1.400115e+07 1.600 0.471 - -! Reaction index: Chemkin #1219; RMG #16959 -! Template reaction: H_Abstraction -! Flux pairs: OH_rad(18), H2O(27); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -OH_rad(18)+2BF(1)<=>H2O(27)+2BF_radical_3(8) 6.700000e+01 3.475 -2.800 - -! Reaction index: Chemkin #1220; RMG #18506 -! PDep reaction: PDepNetwork #180 -! Flux pairs: 2BF(1), 2BF_radical_3(8); OH_rad(18), H2O(27); -OH_rad(18)+2BF(1)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.563e-01 -3.978e-01 -1.803e-01 -3.876e-02 / - CHEB/ 8.427e+00 2.453e-01 1.065e-01 1.558e-02 / - CHEB/ 2.627e-01 1.031e-01 3.588e-02 2.487e-03 / - CHEB/ 1.020e-01 1.424e-02 9.258e-03 4.676e-03 / - CHEB/ 7.307e-02 1.302e-02 8.287e-03 2.915e-03 / - CHEB/ 1.702e-02 4.624e-04 2.358e-03 1.731e-03 / - -! Reaction index: Chemkin #1221; RMG #23627 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), H2O(27); C8H12O2(2871), C8H10O(1422); -C8H12O2(2871)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.937e+01 -3.104e-01 -2.911e-01 3.150e-02 / - CHEB/ 2.218e+01 1.547e+00 -2.995e-02 -8.926e-02 / - CHEB/ -6.475e-01 5.017e-01 1.213e-01 -2.515e-02 / - CHEB/ -4.828e-01 8.366e-02 5.971e-02 1.639e-02 / - CHEB/ -2.132e-01 -1.037e-03 2.951e-03 1.037e-02 / - CHEB/ -6.035e-02 -1.050e-02 -9.936e-04 9.587e-04 / - -! Reaction index: Chemkin #1222; RMG #23836 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), H2O(27); C8H12O2(3210), C8H10O(1422); -C8H12O2(3210)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.746e+01 -1.010e+00 -2.993e-01 -1.115e-02 / - CHEB/ 2.217e+01 1.159e+00 1.019e-01 -2.996e-02 / - CHEB/ -1.565e-01 1.816e-01 2.923e-02 8.390e-03 / - CHEB/ -2.345e-01 2.347e-02 -4.192e-03 2.210e-02 / - CHEB/ -1.506e-01 4.393e-02 -1.905e-02 7.325e-03 / - CHEB/ -8.782e-02 5.718e-02 -7.199e-03 -4.368e-03 / - -! Reaction index: Chemkin #1223; RMG #23877 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), H2O(27); C8H12O2(2847), C8H10O(1422); -C8H12O2(2847)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.056e+01 -5.996e-01 -4.423e-01 -2.006e-02 / - CHEB/ 2.271e+01 1.597e+00 1.952e-02 -6.076e-02 / - CHEB/ -8.980e-01 3.849e-01 9.067e-02 -2.226e-02 / - CHEB/ -6.095e-01 5.803e-02 5.226e-02 1.571e-02 / - CHEB/ -3.190e-01 2.308e-02 1.036e-02 1.091e-02 / - CHEB/ -1.392e-01 1.803e-02 4.746e-03 -6.160e-04 / - -! Reaction index: Chemkin #1224; RMG #23918 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), H2O(27); C8H12O2(3189), C8H10O(1422); -C8H12O2(3189)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.905e+00 9.010e-01 -2.768e-01 -1.398e-02 / - CHEB/ 9.219e+00 1.013e+00 1.459e-01 -3.517e-02 / - CHEB/ -4.170e-01 6.330e-02 6.539e-02 4.499e-03 / - CHEB/ -2.389e-01 -6.850e-02 2.128e-02 2.080e-02 / - CHEB/ -1.091e-01 -1.868e-02 -4.977e-03 8.387e-03 / - CHEB/ -5.546e-02 2.306e-02 -2.538e-03 -2.689e-03 / - -! Reaction index: Chemkin #1225; RMG #23959 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), H2O(27); C8H12O2(3601), C8H10O(1422); -C8H12O2(3601)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.443e+01 8.290e-01 -2.918e-01 -1.456e-02 / - CHEB/ 1.376e+01 1.005e+00 1.334e-01 -3.656e-02 / - CHEB/ -3.460e-01 9.202e-02 6.345e-02 9.123e-04 / - CHEB/ -3.248e-01 -5.207e-02 2.628e-02 1.760e-02 / - CHEB/ -2.017e-01 -1.736e-02 2.012e-04 8.862e-03 / - CHEB/ -8.138e-02 1.896e-02 -1.821e-03 -9.979e-04 / - -! Reaction index: Chemkin #1226; RMG #24116 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), H2O(27); C8H12O2(3525), C8H10O(1422); -C8H12O2(3525)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.826e+01 9.307e-01 -1.945e-01 -4.396e-04 / - CHEB/ 2.220e+01 7.993e-01 6.731e-03 -5.556e-02 / - CHEB/ -3.200e-01 1.670e-01 6.339e-02 2.454e-03 / - CHEB/ -1.222e-01 -4.573e-02 3.497e-02 1.623e-02 / - CHEB/ -8.471e-02 -2.526e-02 5.664e-03 7.685e-03 / - CHEB/ -9.428e-02 1.988e-02 -2.031e-04 -1.479e-04 / - -! Reaction index: Chemkin #1227; RMG #25475 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), H2O(27); C8H12O2(4192), C8H10O(1422); -C8H12O2(4192)(+M)<=>H2O(27)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.928e+01 -4.431e-01 -3.995e-01 4.075e-02 / - CHEB/ 2.279e+01 1.367e+00 -7.371e-02 -8.523e-02 / - CHEB/ -3.186e-01 2.616e-01 1.023e-01 -2.046e-02 / - CHEB/ -2.589e-01 -5.343e-02 5.096e-02 1.651e-02 / - CHEB/ -1.404e-01 -7.035e-03 1.394e-04 8.265e-03 / - CHEB/ -9.064e-02 5.113e-02 -3.493e-03 -3.576e-03 / - -! Reaction index: Chemkin #1228; RMG #54386 -! PDep reaction: PDepNetwork #737 -! Flux pairs: C8H13O2(2655), H2O(27); C8H13O2(2655), 2BF_radical_3(8); -C8H13O2(2655)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.153e+01 1.434e+00 -2.267e-01 -3.344e-02 / - CHEB/ 1.768e+01 2.034e-01 9.285e-02 1.110e-02 / - CHEB/ -3.218e-01 1.922e-01 4.935e-02 -6.911e-03 / - CHEB/ -1.718e-01 7.819e-02 1.947e-02 6.358e-04 / - CHEB/ -9.255e-02 3.545e-02 1.330e-02 2.227e-03 / - CHEB/ -4.336e-02 1.957e-03 5.891e-03 2.734e-03 / - -! Reaction index: Chemkin #1229; RMG #55337 -! PDep reaction: PDepNetwork #215 -! Flux pairs: C8H13O2(2658), H2O(27); C8H13O2(2658), 2BF_radical_3(8); -C8H13O2(2658)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.013e+01 -2.779e-01 -4.250e-01 -4.836e-02 / - CHEB/ 1.950e+01 1.185e+00 7.354e-02 9.391e-03 / - CHEB/ 1.273e-01 4.132e-01 1.931e-02 -2.879e-02 / - CHEB/ -1.084e-01 1.578e-01 4.201e-02 -1.306e-02 / - CHEB/ -8.566e-02 1.076e-01 3.821e-02 -1.172e-03 / - CHEB/ -6.368e-02 3.450e-02 2.026e-02 2.755e-03 / - -! Reaction index: Chemkin #1230; RMG #55421 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), H2O(27); C8H13O2(2841), 2BF_radical_3(8); -C8H13O2(2841)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.971e+01 9.803e-02 -2.822e-01 -2.950e-02 / - CHEB/ 1.929e+01 8.507e-01 -1.150e-02 1.209e-02 / - CHEB/ 7.259e-02 3.690e-01 1.059e-02 -2.630e-02 / - CHEB/ -9.920e-02 1.640e-01 2.763e-02 -1.262e-02 / - CHEB/ -1.008e-01 1.010e-01 2.674e-02 -2.197e-03 / - CHEB/ -7.284e-02 3.582e-02 1.727e-02 1.704e-04 / - -! Reaction index: Chemkin #1231; RMG #55795 -! PDep reaction: PDepNetwork #738 -! Flux pairs: C8H13O2(2692), H2O(27); C8H13O2(2692), 2BF_radical_3(8); -C8H13O2(2692)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.566e+01 1.580e+00 -1.975e-01 -4.911e-02 / - CHEB/ 1.824e+01 2.331e-01 1.024e-01 1.592e-02 / - CHEB/ 2.371e-02 9.544e-02 3.229e-02 1.081e-03 / - CHEB/ -1.470e-01 2.662e-02 1.571e-02 6.999e-03 / - CHEB/ -1.005e-01 2.318e-02 1.369e-02 5.062e-03 / - CHEB/ -2.121e-02 3.503e-03 3.976e-03 2.344e-03 / - -! Reaction index: Chemkin #1232; RMG #56177 -! PDep reaction: PDepNetwork #739 -! Flux pairs: C8H13O2(10272), H2O(27); C8H13O2(10272), 2BF_radical_3(8); -C8H13O2(10272)(+M)<=>H2O(27)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.610e+01 4.014e-01 -2.366e-01 -2.699e-02 / - CHEB/ 1.649e+01 1.052e+00 -9.109e-03 1.098e-03 / - CHEB/ 6.760e-02 3.295e-01 5.544e-02 -3.097e-02 / - CHEB/ -1.745e-02 6.306e-02 6.454e-02 -5.884e-03 / - CHEB/ 5.170e-02 3.382e-02 3.194e-02 1.037e-02 / - CHEB/ 3.072e-03 1.053e-02 8.769e-03 7.850e-03 / - -! Reaction index: Chemkin #1233; RMG #62366 -! PDep reaction: PDepNetwork #798 -! Flux pairs: C8H10O(1422), C7H12O(3335); H2O(27), CO(108); -H2O(27)+C8H10O(1422)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.442e+01 -2.421e+00 -2.710e-01 -1.060e-02 / - CHEB/ 2.787e+01 1.208e+00 9.966e-02 -2.190e-02 / - CHEB/ 3.523e-01 2.890e-01 1.478e-03 2.911e-02 / - CHEB/ -4.589e-01 1.123e-01 -3.186e-02 6.999e-03 / - CHEB/ -2.653e-01 7.534e-02 -8.256e-04 -1.368e-02 / - CHEB/ -6.529e-02 4.145e-02 2.377e-02 -5.798e-03 / - -! Reaction index: Chemkin #1234; RMG #62077 -! Template reaction: Disproportionation -! Flux pairs: OH_rad(18), H2O(27); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -OH_rad(18)+PB8(20)<=>H2O(27)+2BF(1) 1.707650e+13 0.000 0.000 - -! Reaction index: Chemkin #1235; RMG #62078 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+PB9(21)<=>H2O(27)+2BF(1) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1236; RMG #62079 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+PB10(22)<=>H2O(27)+2BF(1) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1237; RMG #62080 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+C8H13O(1335)<=>H2O(27)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1238; RMG #62264 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+2BF_radical_3(8)<=>H2O(27)+C8H10O(1422) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1239; RMG #62265 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+2BF_radical_2(6)<=>H2O(27)+C8H10O(1422) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1240; RMG #62361 -! PDep reaction: PDepNetwork #798 -! Flux pairs: H2O(27), C8H12O2(3461); C8H10O(1422), C8H12O2(3461); -H2O(27)+C8H10O(1422)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.666e+01 7.414e-01 -3.952e-01 -6.210e-02 / - CHEB/ 2.132e+01 1.113e+00 2.204e-01 -9.305e-03 / - CHEB/ -3.261e-01 -2.073e-02 4.372e-02 8.003e-03 / - CHEB/ -4.021e-01 -7.297e-02 1.532e-02 2.170e-02 / - CHEB/ -2.335e-01 4.886e-03 -2.719e-04 8.170e-03 / - CHEB/ -1.133e-01 3.310e-02 1.911e-03 -3.973e-03 / - -! Reaction index: Chemkin #1241; RMG #62363 -! PDep reaction: PDepNetwork #798 -! Flux pairs: H2O(27), C8H12O2(3585); C8H10O(1422), C8H12O2(3585); -H2O(27)+C8H10O(1422)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.287e+01 1.164e+00 -2.022e-01 3.343e-03 / - CHEB/ 2.355e+01 8.293e-01 9.879e-02 -5.518e-02 / - CHEB/ 4.539e-01 4.078e-02 9.061e-02 2.229e-02 / - CHEB/ -1.504e-01 -8.713e-02 5.729e-04 2.413e-02 / - CHEB/ -1.373e-01 -9.890e-03 -1.667e-02 1.782e-04 / - CHEB/ -7.327e-02 2.692e-02 2.325e-03 -5.595e-03 / - -! Reaction index: Chemkin #1242; RMG #62364 -! PDep reaction: PDepNetwork #798 -! Flux pairs: C8H10O(1422), 2BF_radical_3(8); H2O(27), OH_rad(18); -H2O(27)+C8H10O(1422)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.904e+01 -7.666e-01 -2.385e-01 -1.360e-02 / - CHEB/ 2.546e+01 7.884e-01 1.690e-01 -3.354e-02 / - CHEB/ 2.504e-01 -2.982e-03 6.174e-02 2.429e-02 / - CHEB/ -1.568e-01 -6.822e-02 -7.224e-03 1.966e-02 / - CHEB/ -1.218e-01 -3.323e-03 -1.205e-02 -2.923e-03 / - CHEB/ -6.475e-02 2.353e-02 5.365e-03 -4.138e-03 / - -! Reaction index: Chemkin #1243; RMG #62365 -! PDep reaction: PDepNetwork #798 -! Flux pairs: C8H10O(1422), C8H11O(14); H2O(27), OH_rad(18); -H2O(27)+C8H10O(1422)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.278e+01 -4.105e-01 -2.136e-01 -6.457e-02 / - CHEB/ 3.337e+01 4.305e-01 2.038e-01 4.421e-02 / - CHEB/ -7.706e-01 -3.304e-02 9.750e-04 1.427e-02 / - CHEB/ -3.598e-01 -2.962e-02 -1.442e-02 -1.723e-03 / - CHEB/ -1.913e-01 1.106e-02 3.513e-03 -7.990e-04 / - CHEB/ -7.198e-02 1.479e-02 7.857e-03 2.003e-03 / - -! Reaction index: Chemkin #1244; RMG #75525 -! PDep reaction: PDepNetwork #510 -! Flux pairs: C8H10O(8231), C8H10O(1422); -C8H10O(8231)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.584e+01 1.290e+00 -4.597e-01 -5.109e-02 / - CHEB/ 2.232e+01 1.339e+00 1.144e-01 -4.439e-02 / - CHEB/ -1.087e+00 2.863e-01 6.289e-02 -1.185e-02 / - CHEB/ -5.604e-01 3.009e-02 4.184e-02 2.228e-02 / - CHEB/ -2.199e-01 1.665e-02 8.305e-03 1.332e-02 / - CHEB/ -8.290e-02 3.178e-02 -3.651e-03 5.331e-04 / - -! Reaction index: Chemkin #1245; RMG #62947 -! PDep reaction: PDepNetwork #98 -! Flux pairs: C8H10O(1422), C8H10O(8367); -C8H10O(1422)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.358e+01 -1.237e+00 -3.619e-01 -7.969e-02 / - CHEB/ 2.187e+01 1.898e+00 -1.370e-01 9.022e-03 / - CHEB/ 4.152e-01 6.635e-01 -8.722e-02 -1.140e-02 / - CHEB/ -4.354e-01 9.939e-02 5.648e-02 5.484e-03 / - CHEB/ -3.672e-01 -7.063e-03 6.110e-02 7.655e-03 / - CHEB/ -1.176e-01 5.873e-02 8.332e-03 -1.500e-03 / - -! Reaction index: Chemkin #1246; RMG #6271 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1346); -2BF(1)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.807e+01 8.844e-02 -3.133e-01 5.277e-02 / - CHEB/ 3.995e+01 1.440e+00 1.066e-01 -8.526e-02 / - CHEB/ -6.719e-01 6.710e-01 2.485e-01 3.868e-02 / - CHEB/ -1.265e-01 4.869e-02 4.190e-02 -3.605e-03 / - CHEB/ 1.613e-01 -1.448e-01 -7.828e-02 -3.164e-02 / - CHEB/ 1.637e-01 -1.281e-01 -5.850e-02 -6.625e-03 / - -! Reaction index: Chemkin #1247; RMG #63537 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(14); -C8H11O(1346)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.462e+00 1.237e+00 -2.778e-01 4.288e-02 / - CHEB/ 4.290e+00 1.193e+00 -9.550e-02 -4.626e-02 / - CHEB/ -8.211e-01 6.082e-01 2.838e-02 -4.852e-02 / - CHEB/ -4.676e-01 3.073e-01 3.180e-02 -1.596e-02 / - CHEB/ -2.283e-01 1.146e-01 2.552e-02 -8.959e-04 / - CHEB/ -8.190e-02 7.537e-03 2.119e-02 2.295e-03 / - -! Reaction index: Chemkin #1248; RMG #63775 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), 2BF_radical_0(2); -C8H11O(1346)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.648e+00 7.017e-01 -6.788e-01 2.327e-03 / - CHEB/ 6.546e+00 1.586e+00 4.085e-02 -7.421e-02 / - CHEB/ -5.907e-01 7.022e-01 1.440e-01 -4.823e-02 / - CHEB/ -4.239e-01 3.176e-01 8.099e-02 -1.211e-02 / - CHEB/ -1.591e-01 6.809e-02 3.340e-02 7.416e-03 / - CHEB/ -4.530e-02 -3.374e-02 1.711e-02 9.050e-03 / - -! Reaction index: Chemkin #1249; RMG #63776 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), 2BF_radical_1(4); -C8H11O(1346)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.234e+00 9.693e-01 -4.528e-01 -5.592e-03 / - CHEB/ 4.751e+00 1.478e+00 3.814e-02 -2.304e-02 / - CHEB/ -7.354e-01 5.638e-01 3.796e-02 -3.567e-02 / - CHEB/ -4.150e-01 3.059e-01 3.993e-02 -1.476e-02 / - CHEB/ -2.213e-01 1.270e-01 3.533e-02 2.019e-03 / - CHEB/ -9.446e-02 5.407e-03 2.156e-02 3.636e-03 / - -! Reaction index: Chemkin #1250; RMG #63777 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), 2BF_radical_2(6); -C8H11O(1346)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.926e-01 5.520e-02 -1.661e-01 7.461e-02 / - CHEB/ 5.016e+00 1.414e+00 -2.369e-01 -3.638e-02 / - CHEB/ -8.029e-01 7.546e-01 -3.112e-02 -5.095e-02 / - CHEB/ -4.364e-01 3.761e-01 8.886e-03 -1.274e-02 / - CHEB/ -1.824e-01 1.624e-01 1.867e-02 -6.929e-03 / - CHEB/ -6.756e-02 3.362e-02 2.023e-02 -5.198e-03 / - -! Reaction index: Chemkin #1251; RMG #63778 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), 2BF_radical_3(8); -C8H11O(1346)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.126e-01 -2.090e-01 -3.708e-01 3.357e-02 / - CHEB/ 5.343e+00 1.833e+00 -1.792e-01 -5.101e-02 / - CHEB/ -6.874e-01 7.700e-01 5.156e-02 -5.403e-02 / - CHEB/ -3.160e-01 2.747e-01 6.326e-02 -1.229e-02 / - CHEB/ -1.184e-01 8.598e-02 2.214e-02 8.214e-03 / - CHEB/ -6.523e-02 2.062e-02 3.114e-03 6.285e-03 / - -! Reaction index: Chemkin #1252; RMG #63779 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(10); -C8H11O(1346)(+M)<=>C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.784e+00 1.481e+00 -4.437e-01 -1.118e-02 / - CHEB/ 6.487e+00 1.370e+00 1.089e-02 -3.394e-02 / - CHEB/ -6.640e-01 5.502e-01 1.141e-01 -3.577e-02 / - CHEB/ -3.748e-01 2.112e-01 5.885e-02 -7.747e-03 / - CHEB/ -9.638e-02 3.958e-02 2.010e-02 2.291e-03 / - CHEB/ -2.781e-02 -2.393e-02 1.437e-02 4.627e-03 / - -! Reaction index: Chemkin #1253; RMG #63780 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(12); -C8H11O(1346)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.523e+00 -3.842e-01 -1.979e-01 2.753e-03 / - CHEB/ 8.699e+00 2.913e+00 -2.144e-01 -1.208e-01 / - CHEB/ 1.097e-02 7.102e-01 -7.032e-02 -4.016e-03 / - CHEB/ -3.196e-01 -1.958e-02 3.718e-02 6.494e-02 / - CHEB/ -1.244e-01 2.339e-02 8.994e-02 5.251e-03 / - CHEB/ -4.829e-02 2.025e-02 3.536e-02 -2.946e-02 / - -! Reaction index: Chemkin #1254; RMG #9065 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C8H11O(1346); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.455e+01 -1.105e+00 -7.364e-02 3.853e-02 / - CHEB/ 1.725e+01 1.108e+00 5.275e-02 -1.692e-02 / - CHEB/ -1.376e-02 2.868e-01 5.764e-02 -3.051e-02 / - CHEB/ 3.240e-01 -1.788e-01 -1.501e-02 -1.030e-02 / - CHEB/ 6.984e-02 -1.793e-01 -4.096e-02 1.308e-02 / - CHEB/ -1.093e-01 -1.712e-02 -9.231e-04 1.388e-02 / - -! Reaction index: Chemkin #1255; RMG #9363 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1346); -C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.282e+01 1.161e-01 -4.089e-01 -2.383e-02 / - CHEB/ 2.320e+01 1.632e+00 2.883e-01 1.762e-02 / - CHEB/ -6.187e-01 3.373e-01 1.040e-01 4.468e-04 / - CHEB/ 4.345e-02 -6.618e-03 3.121e-02 -1.016e-02 / - CHEB/ 1.863e-01 -1.482e-02 -7.635e-03 -6.142e-03 / - CHEB/ 1.215e-01 -2.626e-02 -2.266e-02 -4.217e-03 / - -! Reaction index: Chemkin #1256; RMG #9531 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1346); -C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.302e+01 9.186e-01 -7.782e-02 4.082e-02 / - CHEB/ 1.443e+01 1.094e+00 5.929e-02 -2.054e-02 / - CHEB/ 4.674e-01 2.710e-01 5.474e-02 -3.097e-02 / - CHEB/ 2.936e-01 -1.791e-01 -1.545e-02 -7.390e-03 / - CHEB/ 3.041e-02 -1.749e-01 -3.918e-02 1.363e-02 / - CHEB/ -7.041e-02 -1.429e-02 -9.216e-04 1.220e-02 / - -! Reaction index: Chemkin #1257; RMG #10822 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1346); -C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.373e+00 6.206e-01 -2.535e-01 -8.642e-03 / - CHEB/ 7.260e+00 1.172e+00 1.171e-01 -6.405e-03 / - CHEB/ -1.529e-01 2.927e-01 9.575e-02 -1.257e-02 / - CHEB/ 8.448e-02 -1.238e-02 5.770e-02 6.894e-03 / - CHEB/ 1.952e-01 -4.055e-02 -2.021e-03 1.074e-02 / - CHEB/ 1.719e-01 -3.077e-02 -2.544e-02 -1.727e-03 / - -! Reaction index: Chemkin #1258; RMG #11481 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1346); -C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.747e+01 3.559e-01 -3.116e-01 -3.126e-02 / - CHEB/ 2.051e+01 9.427e-01 4.544e-02 7.076e-03 / - CHEB/ -1.391e+00 3.012e-01 5.904e-02 -1.953e-02 / - CHEB/ -6.204e-01 7.557e-02 6.069e-02 -5.480e-03 / - CHEB/ -3.155e-01 4.966e-02 2.933e-02 9.670e-03 / - CHEB/ -1.324e-01 3.844e-02 6.788e-03 6.439e-03 / - -! Reaction index: Chemkin #1259; RMG #12161 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1346); -C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.443e+01 7.119e-01 -1.585e-01 2.552e-02 / - CHEB/ 1.455e+01 8.331e-01 -4.492e-02 -3.653e-02 / - CHEB/ -1.338e+00 3.165e-01 7.219e-02 -2.647e-02 / - CHEB/ -5.815e-01 4.762e-02 6.951e-02 2.196e-03 / - CHEB/ -2.250e-01 3.607e-03 1.908e-02 1.315e-02 / - CHEB/ -6.050e-02 9.812e-03 -2.908e-03 5.487e-03 / - -! Reaction index: Chemkin #1260; RMG #63781 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(1442); -C8H11O(1346)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.547e+00 -2.290e-01 -2.535e-01 8.477e-02 / - CHEB/ 6.106e+00 1.542e+00 -1.978e-01 -5.384e-02 / - CHEB/ -4.335e-01 7.758e-01 -2.624e-02 -5.512e-02 / - CHEB/ -3.736e-01 3.950e-01 9.074e-03 -1.718e-02 / - CHEB/ -2.228e-01 1.677e-01 2.214e-02 -4.419e-03 / - CHEB/ -1.035e-01 3.387e-02 2.268e-02 -2.143e-03 / - -! Reaction index: Chemkin #1261; RMG #63782 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(1433); -C8H11O(1346)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.555e-01 -4.959e-01 -4.346e-01 1.889e-02 / - CHEB/ 4.796e+00 1.658e+00 -1.565e-01 -4.305e-02 / - CHEB/ -8.586e-01 8.560e-01 1.356e-02 -4.678e-02 / - CHEB/ -4.108e-01 4.396e-01 3.575e-02 -1.152e-02 / - CHEB/ -1.746e-01 1.609e-01 2.426e-02 -2.464e-03 / - CHEB/ -8.100e-02 1.444e-02 1.713e-02 -1.925e-03 / - -! Reaction index: Chemkin #1262; RMG #14755 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C8H11O(1346), C8H12O(1339); -! Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C8H11O(1346)<=>O2(16)+C8H12O(1339) 6.080974e-02 4.001 0.885 - -! Reaction index: Chemkin #1263; RMG #14793 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1346); -C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.487e+01 6.041e-01 -1.640e-01 3.009e-02 / - CHEB/ 2.800e+01 7.058e-01 -7.556e-02 -2.831e-02 / - CHEB/ -1.533e+00 2.901e-01 4.544e-02 -2.972e-02 / - CHEB/ -5.531e-01 7.764e-02 5.877e-02 -7.333e-03 / - CHEB/ -2.494e-01 3.885e-02 2.160e-02 6.266e-03 / - CHEB/ -1.322e-01 3.245e-02 2.354e-03 3.875e-03 / - -! Reaction index: Chemkin #1264; RMG #63786 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), C5H5O(1326); -C8H11O(1346)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.594e+00 -8.239e-01 -4.548e-01 -9.467e-03 / - CHEB/ 5.424e+00 1.614e+00 6.031e-02 -2.991e-02 / - CHEB/ -6.358e-01 5.486e-01 6.264e-02 -3.837e-02 / - CHEB/ -2.848e-01 2.544e-01 5.601e-02 -1.174e-02 / - CHEB/ -9.067e-02 8.229e-02 4.028e-02 6.696e-03 / - CHEB/ -3.410e-02 -2.130e-02 2.037e-02 6.854e-03 / - -! Reaction index: Chemkin #1265; RMG #16703 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1346); -C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.957e+01 -6.797e-01 -3.463e-01 6.159e-02 / - CHEB/ 2.763e+01 1.116e+00 -2.899e-02 -4.176e-02 / - CHEB/ -1.229e+00 6.830e-01 3.990e-02 -3.268e-02 / - CHEB/ -4.982e-01 1.498e-01 1.097e-01 -7.066e-03 / - CHEB/ -1.838e-01 7.287e-02 5.192e-02 4.941e-03 / - CHEB/ -2.951e-02 7.719e-02 7.577e-03 4.820e-03 / - -! Reaction index: Chemkin #1266; RMG #21956 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), OH_rad(18); C8H12O2(3210), C8H11O(1346); -C8H12O2(3210)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.820e+01 4.677e-01 -1.233e-01 1.331e-02 / - CHEB/ 3.872e+01 6.736e-01 -8.343e-02 -1.229e-02 / - CHEB/ -1.514e+00 3.688e-01 -9.674e-03 -1.426e-02 / - CHEB/ -2.425e-01 8.543e-02 4.925e-02 -1.788e-02 / - CHEB/ -1.950e-01 2.243e-02 3.037e-02 2.001e-03 / - CHEB/ -1.293e-01 1.727e-02 5.091e-03 5.261e-03 / - -! Reaction index: Chemkin #1267; RMG #21991 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), OH_rad(18); C8H12O2(2847), C8H11O(1346); -C8H12O2(2847)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.173e+01 1.989e+00 -7.254e-03 -3.896e-03 / - CHEB/ 4.030e+01 7.053e-03 4.969e-03 2.836e-03 / - CHEB/ -7.340e-01 5.016e-03 3.370e-03 1.771e-03 / - CHEB/ -2.847e-01 -1.652e-03 -1.298e-03 -8.630e-04 / - CHEB/ -2.381e-01 2.208e-03 1.407e-03 6.708e-04 / - CHEB/ -8.826e-02 -7.706e-04 -4.829e-04 -2.129e-04 / - -! Reaction index: Chemkin #1268; RMG #22026 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), OH_rad(18); C8H12O2(2871), C8H11O(1346); -C8H12O2(2871)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.286e+01 1.954e+00 -2.998e-02 -1.482e-02 / - CHEB/ 4.167e+01 -4.271e-02 -2.693e-02 -1.252e-02 / - CHEB/ -1.526e+00 1.177e-02 8.130e-03 4.409e-03 / - CHEB/ -6.510e-01 3.195e-02 2.024e-02 9.406e-03 / - CHEB/ -2.886e-01 2.754e-02 1.711e-02 7.683e-03 / - CHEB/ -7.840e-02 5.744e-03 3.183e-03 1.105e-03 / - -! Reaction index: Chemkin #1269; RMG #22838 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), OH_rad(18); C8H12O2(3189), C8H11O(1346); -C8H12O2(3189)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.040e+01 1.989e+00 -7.445e-03 -4.100e-03 / - CHEB/ 2.642e+01 1.021e-02 7.020e-03 3.849e-03 / - CHEB/ -1.419e+00 3.355e-03 2.318e-03 1.283e-03 / - CHEB/ -1.172e-01 -4.272e-03 -2.915e-03 -1.574e-03 / - CHEB/ -1.012e-01 2.312e-03 1.567e-03 8.339e-04 / - CHEB/ -6.713e-02 -1.529e-04 -9.977e-05 -4.895e-05 / - -! Reaction index: Chemkin #1270; RMG #23071 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), OH_rad(18); C8H12O2(3601), C8H11O(1346); -C8H12O2(3601)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.600e+01 1.989e+00 -7.826e-03 -4.309e-03 / - CHEB/ 3.154e+01 1.034e-02 7.104e-03 3.892e-03 / - CHEB/ -1.198e+00 3.645e-03 2.517e-03 1.393e-03 / - CHEB/ -2.059e-01 -4.149e-03 -2.827e-03 -1.523e-03 / - CHEB/ -2.312e-01 2.464e-03 1.670e-03 8.895e-04 / - CHEB/ -1.134e-01 -2.000e-04 -1.320e-04 -6.644e-05 / - -! Reaction index: Chemkin #1271; RMG #24498 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), OH_rad(18); C8H12O2(3525), C8H11O(1346); -C8H12O2(3525)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.419e+01 1.683e+00 -1.812e-01 -6.761e-02 / - CHEB/ 4.126e+01 2.039e-01 9.927e-02 2.067e-02 / - CHEB/ -1.615e+00 -6.076e-03 7.569e-03 1.242e-02 / - CHEB/ -5.528e-01 1.543e-03 3.455e-03 4.292e-03 / - CHEB/ -2.396e-01 3.341e-02 1.834e-02 6.203e-03 / - CHEB/ -1.255e-01 1.672e-02 9.443e-03 3.215e-03 / - -! Reaction index: Chemkin #1272; RMG #25755 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), OH_rad(18); C8H12O2(4192), C8H11O(1346); -C8H12O2(4192)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.847e+01 1.581e+00 -2.274e-01 -7.550e-02 / - CHEB/ 4.212e+01 4.974e-02 2.852e-02 7.907e-03 / - CHEB/ -1.894e+00 -9.561e-02 -3.408e-02 3.883e-03 / - CHEB/ -6.342e-01 -6.963e-03 -1.649e-03 1.607e-03 / - CHEB/ -4.278e-01 7.191e-02 3.491e-02 7.807e-03 / - CHEB/ -2.013e-01 5.453e-02 2.503e-02 4.439e-03 / - -! Reaction index: Chemkin #1273; RMG #47130 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), C8H12O(1339); C8H11O(1346), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H11O(1346)+PB8(20)<=>2BF(1)+C8H12O(1339) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #1274; RMG #47137 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), C8H12O(1339); C8H11O(1346), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(1346)+PB9(21)<=>2BF(1)+C8H12O(1339) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1275; RMG #47144 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), C8H12O(1339); C8H11O(1346), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(1346)+PB10(22)<=>2BF(1)+C8H12O(1339) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1276; RMG #47151 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), C8H12O(1339); C8H11O(1346), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C8H11O(1346)+C8H13O(1335)<=>2BF(1)+C8H12O(1339) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1277; RMG #57437 -! PDep reaction: PDepNetwork #760 -! Flux pairs: C7H12O(3335), C8H11O(1346); CO(108), OH_rad(18); -CO(108)+C7H12O(3335)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.449e+01 -1.361e+00 -1.203e-01 1.079e-02 / - CHEB/ 4.082e+01 8.853e-01 -5.037e-02 -2.398e-02 / - CHEB/ -9.772e-01 4.096e-01 3.227e-02 -1.550e-02 / - CHEB/ -1.665e-01 2.441e-02 7.523e-02 -7.938e-03 / - CHEB/ -1.041e-01 -3.851e-02 2.884e-02 1.266e-02 / - CHEB/ -3.814e-02 -9.913e-03 -5.536e-03 9.017e-03 / - -! Reaction index: Chemkin #1278; RMG #62654 -! PDep reaction: PDepNetwork #798 -! Flux pairs: C8H10O(1422), C8H11O(1346); H2O(27), OH_rad(18); -H2O(27)+C8H10O(1422)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.939e+01 -2.400e-01 -1.347e-01 -4.780e-02 / - CHEB/ 3.902e+01 2.739e-01 1.448e-01 4.294e-02 / - CHEB/ -1.224e+00 -2.032e-02 -1.108e-03 8.985e-03 / - CHEB/ -1.746e-01 -3.368e-02 -1.985e-02 -7.316e-03 / - CHEB/ -1.453e-01 1.256e-02 5.185e-03 2.224e-05 / - CHEB/ -8.585e-02 8.703e-03 5.752e-03 2.647e-03 / - -! Reaction index: Chemkin #1279; RMG #9179 -! PDep reaction: PDepNetwork #28 -! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1730); -2BF(1)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.448e+01 1.351e+00 -2.792e-01 -4.807e-02 / - CHEB/ 4.188e+01 3.756e-01 1.083e-01 -2.346e-02 / - CHEB/ -1.060e+00 1.198e-01 7.452e-02 2.663e-02 / - CHEB/ -4.550e-01 2.952e-02 2.148e-02 1.147e-02 / - CHEB/ -5.012e-02 -1.919e-02 -1.510e-02 -6.579e-03 / - CHEB/ 5.347e-02 -3.164e-02 -1.443e-02 -3.015e-03 / - -! Reaction index: Chemkin #1280; RMG #9223 -! PDep reaction: PDepNetwork #74 -! Flux pairs: C5H5O(1326), C8H11O(1730); NC3H7(175), H_rad(19); -NC3H7(175)+C5H5O(1326)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.006e+01 -5.031e-01 -2.079e-01 -2.946e-02 / - CHEB/ 1.848e+01 5.154e-01 1.776e-01 -4.594e-03 / - CHEB/ -1.036e+00 1.710e-02 3.255e-02 2.168e-02 / - CHEB/ -1.432e-01 -8.635e-02 -3.062e-02 1.872e-03 / - CHEB/ 1.850e-02 -1.688e-02 -1.635e-02 -8.652e-03 / - CHEB/ -3.739e-02 1.883e-02 5.531e-03 -2.045e-03 / - -! Reaction index: Chemkin #1281; RMG #9298 -! PDep reaction: PDepNetwork #80 -! Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1730); -C8H12O(1334)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.516e+01 1.492e+00 -2.116e-01 -3.087e-02 / - CHEB/ 2.547e+01 4.945e-01 1.700e-01 -5.342e-03 / - CHEB/ -6.593e-01 2.942e-02 3.556e-02 2.023e-02 / - CHEB/ -1.156e-01 -6.784e-02 -2.161e-02 4.131e-03 / - CHEB/ -8.551e-03 -1.909e-02 -1.442e-02 -5.973e-03 / - CHEB/ -2.417e-02 1.244e-02 2.388e-03 -2.629e-03 / - -! Reaction index: Chemkin #1282; RMG #9652 -! PDep reaction: PDepNetwork #83 -! Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1730); -C8H12O(1300)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.851e+01 1.523e+00 -2.009e-01 -3.083e-02 / - CHEB/ 1.553e+01 4.925e-01 1.750e-01 -7.484e-04 / - CHEB/ -5.271e-01 6.350e-03 2.610e-02 1.971e-02 / - CHEB/ -1.694e-01 -7.688e-02 -2.906e-02 3.624e-04 / - CHEB/ -2.605e-02 -1.770e-02 -1.534e-02 -7.790e-03 / - CHEB/ 1.049e-02 1.362e-02 3.475e-03 -2.218e-03 / - -! Reaction index: Chemkin #1283; RMG #9676 -! Template reaction: H_Abstraction -! Flux pairs: O2(16), hydroperoxyl(17); C8H12O(1334), C8H11O(1730); -! From training reaction 241 used for CO/H/Cs;O2b -! Exact match found for rate rule [CO/H/Cs;O2b] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -! Ea raised from 170.0 to 172.0 kJ/mol to match endothermicity of reaction. -O2(16)+C8H12O(1334)<=>hydroperoxyl(17)+C8H11O(1730) 1.200000e+05 2.500 41.101 - -! Reaction index: Chemkin #1284; RMG #9752 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), C8H12O(1334); C8H11O(1730), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C8H11O(1730)+PB8(20)<=>2BF(1)+C8H12O(1334) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #1285; RMG #9759 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), C8H12O(1334); C8H11O(1730), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(1730)+PB9(21)<=>2BF(1)+C8H12O(1334) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1286; RMG #9766 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), C8H12O(1334); C8H11O(1730), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C8H11O(1730)+PB10(22)<=>2BF(1)+C8H12O(1334) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1287; RMG #9773 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), C8H12O(1334); C8H11O(1730), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C8H11O(1730)+C8H13O(1335)<=>2BF(1)+C8H12O(1334) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1288; RMG #10779 -! PDep reaction: PDepNetwork #96 -! Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1730); -C8H12O(1732)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.357e+00 1.626e+00 -1.779e-01 -4.146e-02 / - CHEB/ 9.831e+00 4.153e-01 1.738e-01 1.901e-02 / - CHEB/ -3.340e-02 -4.453e-02 -9.116e-04 1.544e-02 / - CHEB/ -2.763e-02 -5.893e-02 -3.070e-02 -7.503e-03 / - CHEB/ -2.768e-03 3.496e-03 -3.655e-03 -5.555e-03 / - CHEB/ 8.655e-04 1.494e-02 7.940e-03 1.895e-03 / - -! Reaction index: Chemkin #1289; RMG #11439 -! PDep reaction: PDepNetwork #100 -! Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1730); -C8H12O(1825)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.428e+01 1.426e+00 -2.896e-01 -8.271e-02 / - CHEB/ 2.435e+01 5.853e-01 2.649e-01 4.780e-02 / - CHEB/ -3.763e-01 -3.593e-02 6.026e-03 2.001e-02 / - CHEB/ -1.829e-01 -5.457e-02 -2.680e-02 -4.301e-03 / - CHEB/ -1.384e-01 1.430e-02 2.473e-03 -2.487e-03 / - CHEB/ -8.291e-02 1.919e-02 9.871e-03 2.430e-03 / - -! Reaction index: Chemkin #1290; RMG #12250 -! PDep reaction: PDepNetwork #113 -! Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1730); -C8H12O(1354)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.196e+01 1.480e+00 -2.647e-01 -7.710e-02 / - CHEB/ 1.846e+01 5.706e-01 2.625e-01 5.208e-02 / - CHEB/ -4.749e-01 -6.309e-02 -8.952e-03 1.506e-02 / - CHEB/ -1.702e-01 -5.952e-02 -3.100e-02 -7.716e-03 / - CHEB/ -4.380e-02 1.407e-02 2.907e-03 -2.605e-03 / - CHEB/ -1.205e-02 1.736e-02 9.555e-03 2.803e-03 / - -! Reaction index: Chemkin #1291; RMG #14934 -! PDep reaction: PDepNetwork #126 -! Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1730); -C8H12O(1339)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.062e+01 1.585e-01 -4.435e-01 -4.561e-02 / - CHEB/ 3.329e+01 1.279e+00 2.053e-01 1.332e-02 / - CHEB/ -5.794e-01 2.158e-01 3.802e-02 -1.313e-02 / - CHEB/ -2.817e-01 -9.363e-03 3.024e-02 -1.159e-02 / - CHEB/ -1.505e-01 4.236e-02 2.166e-02 6.067e-03 / - CHEB/ -9.032e-02 4.642e-02 1.082e-02 6.365e-03 / - -! Reaction index: Chemkin #1292; RMG #16793 -! PDep reaction: PDepNetwork #178 -! Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1730); -C8H12O(1363)(+M)<=>H_rad(19)+C8H11O(1730)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.726e+01 2.013e-01 -5.030e-01 -4.344e-02 / - CHEB/ 3.143e+01 7.455e-01 2.797e-01 3.503e-02 / - CHEB/ -5.515e-01 3.245e-01 -5.861e-02 -1.130e-02 / - CHEB/ -1.984e-01 9.001e-03 -5.133e-03 -1.644e-02 / - CHEB/ -9.106e-02 3.609e-02 3.560e-02 -1.103e-02 / - CHEB/ -5.331e-02 4.416e-02 1.586e-02 4.399e-03 / - -! Reaction index: Chemkin #1293; RMG #64094 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(14); -C8H11O(1730)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.175e+00 1.275e+00 -2.859e-01 4.181e-02 / - CHEB/ 3.476e+00 1.216e+00 -9.503e-02 -4.942e-02 / - CHEB/ -8.720e-01 6.036e-01 3.395e-02 -4.982e-02 / - CHEB/ -4.229e-01 2.971e-01 3.588e-02 -1.572e-02 / - CHEB/ -1.696e-01 1.062e-01 2.710e-02 -1.066e-04 / - CHEB/ -7.058e-02 2.275e-03 2.139e-02 2.973e-03 / - -! Reaction index: Chemkin #1294; RMG #64095 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), 2BF_radical_0(2); -C8H11O(1730)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.876e+00 7.469e-01 -6.842e-01 -1.207e-03 / - CHEB/ 5.723e+00 1.591e+00 4.628e-02 -7.576e-02 / - CHEB/ -6.610e-01 6.886e-01 1.488e-01 -4.707e-02 / - CHEB/ -3.844e-01 3.075e-01 8.288e-02 -1.104e-02 / - CHEB/ -1.008e-01 6.299e-02 3.332e-02 7.947e-03 / - CHEB/ -3.504e-02 -3.560e-02 1.640e-02 9.386e-03 / - -! Reaction index: Chemkin #1295; RMG #64096 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), 2BF_radical_1(4); -C8H11O(1730)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.508e+00 1.015e+00 -4.575e-01 -6.483e-03 / - CHEB/ 3.934e+00 1.495e+00 3.914e-02 -2.546e-02 / - CHEB/ -7.917e-01 5.548e-01 4.170e-02 -3.733e-02 / - CHEB/ -3.716e-01 2.951e-01 4.301e-02 -1.471e-02 / - CHEB/ -1.624e-01 1.191e-01 3.654e-02 2.812e-03 / - CHEB/ -8.307e-02 7.231e-04 2.163e-02 4.271e-03 / - -! Reaction index: Chemkin #1296; RMG #64097 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), 2BF_radical_2(6); -C8H11O(1730)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.332e-01 1.027e-01 -1.772e-01 7.402e-02 / - CHEB/ 4.198e+00 1.445e+00 -2.396e-01 -3.971e-02 / - CHEB/ -8.649e-01 7.548e-01 -2.720e-02 -5.272e-02 / - CHEB/ -3.979e-01 3.693e-01 1.195e-02 -1.305e-02 / - CHEB/ -1.255e-01 1.559e-01 2.018e-02 -6.665e-03 / - CHEB/ -5.665e-02 2.902e-02 2.100e-02 -4.906e-03 / - -! Reaction index: Chemkin #1297; RMG #64098 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), 2BF_radical_3(8); -C8H11O(1730)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.271e-01 -1.542e-01 -3.822e-01 3.187e-02 / - CHEB/ 4.519e+00 1.863e+00 -1.801e-01 -5.405e-02 / - CHEB/ -7.542e-01 7.641e-01 5.669e-02 -5.448e-02 / - CHEB/ -2.754e-01 2.636e-01 6.587e-02 -1.151e-02 / - CHEB/ -5.919e-02 7.859e-02 2.238e-02 8.743e-03 / - CHEB/ -5.418e-02 1.690e-02 3.160e-03 6.257e-03 / - -! Reaction index: Chemkin #1298; RMG #64099 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(10); -C8H11O(1730)(+M)<=>C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.009e+00 1.520e+00 -4.487e-01 -1.307e-02 / - CHEB/ 5.666e+00 1.369e+00 1.448e-02 -3.600e-02 / - CHEB/ -7.312e-01 5.357e-01 1.179e-01 -3.514e-02 / - CHEB/ -3.335e-01 2.015e-01 6.048e-02 -6.743e-03 / - CHEB/ -3.774e-02 3.536e-02 2.013e-02 2.902e-03 / - CHEB/ -1.783e-02 -2.504e-02 1.373e-02 5.005e-03 / - -! Reaction index: Chemkin #1299; RMG #64100 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(12); -C8H11O(1730)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.724e+00 -3.214e-01 -2.059e-01 1.925e-04 / - CHEB/ 7.884e+00 2.918e+00 -2.157e-01 -1.220e-01 / - CHEB/ -7.738e-02 6.713e-01 -6.610e-02 -5.059e-04 / - CHEB/ -2.791e-01 -2.943e-02 4.708e-02 6.453e-02 / - CHEB/ -6.066e-02 2.585e-02 9.169e-02 9.713e-04 / - CHEB/ -4.222e-02 1.599e-02 3.148e-02 -2.960e-02 / - -! Reaction index: Chemkin #1300; RMG #64101 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(1442); -C8H11O(1730)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.823e+00 -1.811e-01 -2.651e-01 8.377e-02 / - CHEB/ 5.287e+00 1.574e+00 -2.006e-01 -5.706e-02 / - CHEB/ -4.954e-01 7.771e-01 -2.219e-02 -5.669e-02 / - CHEB/ -3.351e-01 3.888e-01 1.221e-02 -1.744e-02 / - CHEB/ -1.661e-01 1.614e-01 2.359e-02 -4.147e-03 / - CHEB/ -9.271e-02 2.927e-02 2.335e-02 -1.852e-03 / - -! Reaction index: Chemkin #1301; RMG #64102 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(1433); -C8H11O(1730)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.385e+00 -4.453e-01 -4.448e-01 1.797e-02 / - CHEB/ 3.979e+00 1.689e+00 -1.585e-01 -4.620e-02 / - CHEB/ -9.218e-01 8.539e-01 1.739e-02 -4.819e-02 / - CHEB/ -3.729e-01 4.316e-01 3.869e-02 -1.167e-02 / - CHEB/ -1.177e-01 1.541e-01 2.567e-02 -2.255e-03 / - CHEB/ -6.998e-02 9.905e-03 1.784e-02 -1.732e-03 / - -! Reaction index: Chemkin #1302; RMG #64106 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C3H6(177); C8H11O(1730), C5H5O(1326); -C8H11O(1730)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.431e-01 -7.798e-01 -4.591e-01 -1.082e-02 / - CHEB/ 4.619e+00 1.619e+00 6.255e-02 -3.192e-02 / - CHEB/ -6.938e-01 5.322e-01 6.683e-02 -3.892e-02 / - CHEB/ -2.424e-01 2.417e-01 5.854e-02 -1.090e-02 / - CHEB/ -3.206e-02 7.509e-02 4.049e-02 7.667e-03 / - CHEB/ -2.360e-02 -2.423e-02 1.963e-02 7.382e-03 / - -! Reaction index: Chemkin #1303; RMG #64047 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(1346); -C8H11O(1730)(+M)<=>C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.108e+00 2.420e+00 -7.758e-02 -3.584e-03 / - CHEB/ -3.644e-01 7.152e-01 -9.950e-02 -5.594e-03 / - CHEB/ -6.714e-01 4.106e-01 -3.590e-02 -1.558e-02 / - CHEB/ -2.990e-01 1.725e-01 1.026e-02 -1.435e-02 / - CHEB/ -8.461e-02 4.448e-02 2.458e-02 -8.647e-03 / - CHEB/ -5.541e-03 -7.200e-03 2.144e-02 -2.653e-03 / - -! Reaction index: Chemkin #1304; RMG #63783 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1374); -C8H11O(1346)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.548e+00 -6.543e-01 -5.475e-01 -2.476e-02 / - CHEB/ 7.738e+00 1.575e+00 1.884e-02 -5.743e-02 / - CHEB/ 1.378e-01 4.903e-01 1.355e-01 -4.875e-02 / - CHEB/ -1.307e-01 2.314e-01 1.225e-01 2.195e-04 / - CHEB/ -1.054e-01 5.361e-02 5.125e-02 2.332e-02 / - CHEB/ -6.433e-02 -4.777e-02 3.668e-03 1.511e-02 / - -! Reaction index: Chemkin #1305; RMG #63784 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C2H4(103); C8H11O(1346), C6H7O(1325); -C8H11O(1346)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.127e+00 -9.096e-01 -6.848e-01 -2.219e-02 / - CHEB/ 8.297e+00 1.689e+00 1.125e-01 -7.560e-02 / - CHEB/ -4.170e-02 6.011e-01 1.907e-01 -2.993e-02 / - CHEB/ -2.027e-01 2.290e-01 9.421e-02 1.141e-03 / - CHEB/ -1.103e-01 2.451e-02 2.840e-02 1.251e-02 / - CHEB/ -5.702e-02 -4.748e-02 8.131e-03 1.104e-02 / - -! Reaction index: Chemkin #1306; RMG #63785 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1397); -C8H11O(1346)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.325e+00 -1.454e+00 -2.269e-01 5.784e-02 / - CHEB/ 6.784e+00 1.749e+00 -2.063e-01 -5.451e-02 / - CHEB/ -2.421e-01 7.414e-01 2.339e-02 -5.493e-02 / - CHEB/ -2.050e-01 2.873e-01 4.236e-02 -1.166e-02 / - CHEB/ -1.103e-01 8.718e-02 3.411e-02 -4.171e-03 / - CHEB/ -6.199e-02 -1.370e-02 2.676e-02 -2.366e-03 / - -! Reaction index: Chemkin #1307; RMG #63787 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1422); -C8H11O(1346)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.638e+00 -1.516e+00 -3.540e-01 3.445e-02 / - CHEB/ 7.581e+00 2.045e+00 -2.054e-01 -9.614e-02 / - CHEB/ -2.801e-01 7.598e-01 1.349e-01 -4.541e-02 / - CHEB/ -3.379e-01 1.625e-01 1.014e-01 7.776e-03 / - CHEB/ -1.211e-01 -9.749e-03 2.029e-02 1.223e-02 / - CHEB/ -1.491e-02 -2.600e-02 -1.394e-03 2.991e-03 / - -! Reaction index: Chemkin #1308; RMG #63788 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(1423); -C8H11O(1346)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.820e+00 -1.553e+00 -2.180e-01 6.581e-02 / - CHEB/ 6.772e+00 1.709e+00 -2.238e-01 -5.704e-02 / - CHEB/ -2.422e-01 7.653e-01 1.539e-02 -5.743e-02 / - CHEB/ -2.019e-01 3.096e-01 3.920e-02 -1.158e-02 / - CHEB/ -1.129e-01 9.866e-02 3.200e-02 -4.416e-03 / - CHEB/ -6.533e-02 -8.351e-03 2.576e-02 -3.047e-03 / - -! Reaction index: Chemkin #1309; RMG #63789 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C2H5(127); C8H11O(1346), C6H6O(1445); -C8H11O(1346)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.499e+00 -1.913e+00 -4.234e-01 1.550e-02 / - CHEB/ 6.615e+00 2.163e+00 -1.079e-01 -6.213e-02 / - CHEB/ -4.322e-01 7.797e-01 7.066e-02 -4.996e-02 / - CHEB/ -3.755e-01 1.982e-01 6.774e-02 -1.172e-03 / - CHEB/ -1.657e-01 2.378e-02 2.620e-02 9.999e-03 / - CHEB/ -2.875e-02 -5.753e-03 6.109e-03 2.919e-03 / - -! Reaction index: Chemkin #1310; RMG #64103 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1374); -C8H11O(1730)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.753e+00 -6.165e-01 -5.527e-01 -2.716e-02 / - CHEB/ 6.945e+00 1.566e+00 2.364e-02 -5.902e-02 / - CHEB/ 6.427e-02 4.753e-01 1.416e-01 -4.714e-02 / - CHEB/ -9.937e-02 2.249e-01 1.224e-01 2.384e-03 / - CHEB/ -5.092e-02 5.067e-02 4.820e-02 2.375e-02 / - CHEB/ -5.531e-02 -4.814e-02 2.096e-03 1.456e-02 / - -! Reaction index: Chemkin #1311; RMG #64104 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C2H4(103); C8H11O(1730), C6H7O(1325); -C8H11O(1730)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.316e+00 -8.674e-01 -6.882e-01 -2.600e-02 / - CHEB/ 7.476e+00 1.680e+00 1.181e-01 -7.580e-02 / - CHEB/ -1.178e-01 5.835e-01 1.934e-01 -2.786e-02 / - CHEB/ -1.652e-01 2.209e-01 9.409e-02 2.380e-03 / - CHEB/ -5.374e-02 2.260e-02 2.731e-02 1.276e-02 / - CHEB/ -4.841e-02 -4.733e-02 7.148e-03 1.107e-02 / - -! Reaction index: Chemkin #1312; RMG #64105 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1397); -C8H11O(1730)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.548e+00 -1.409e+00 -2.358e-01 5.609e-02 / - CHEB/ 5.980e+00 1.756e+00 -2.037e-01 -5.711e-02 / - CHEB/ -3.107e-01 7.261e-01 2.877e-02 -5.514e-02 / - CHEB/ -1.669e-01 2.758e-01 4.493e-02 -1.122e-02 / - CHEB/ -5.254e-02 8.092e-02 3.494e-02 -3.809e-03 / - CHEB/ -5.203e-02 -1.649e-02 2.688e-02 -1.997e-03 / - -! Reaction index: Chemkin #1313; RMG #64107 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1422); -C8H11O(1730)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.847e+00 -1.468e+00 -3.626e-01 3.167e-02 / - CHEB/ 6.773e+00 2.050e+00 -2.000e-01 -9.836e-02 / - CHEB/ -3.514e-01 7.386e-01 1.411e-01 -4.421e-02 / - CHEB/ -2.980e-01 1.476e-01 1.023e-01 9.039e-03 / - CHEB/ -6.258e-02 -1.498e-02 1.935e-02 1.250e-02 / - CHEB/ -5.907e-03 -2.644e-02 -1.798e-03 2.914e-03 / - -! Reaction index: Chemkin #1314; RMG #64108 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(1423); -C8H11O(1730)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.051e+00 -1.509e+00 -2.274e-01 6.415e-02 / - CHEB/ 5.967e+00 1.720e+00 -2.217e-01 -5.991e-02 / - CHEB/ -3.096e-01 7.515e-01 2.105e-02 -5.775e-02 / - CHEB/ -1.637e-01 2.981e-01 4.203e-02 -1.120e-02 / - CHEB/ -5.499e-02 9.189e-02 3.300e-02 -4.114e-03 / - CHEB/ -5.488e-02 -1.166e-02 2.606e-02 -2.718e-03 / - -! Reaction index: Chemkin #1315; RMG #64109 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C2H5(127); C8H11O(1730), C6H6O(1445); -C8H11O(1730)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.303e-01 -1.861e+00 -4.316e-01 1.336e-02 / - CHEB/ 5.810e+00 2.176e+00 -1.056e-01 -6.514e-02 / - CHEB/ -5.022e-01 7.611e-01 7.673e-02 -4.943e-02 / - CHEB/ -3.373e-01 1.833e-01 7.028e-02 -4.905e-05 / - CHEB/ -1.058e-01 1.704e-02 2.614e-02 1.026e-02 / - CHEB/ -1.777e-02 -8.195e-03 5.906e-03 2.774e-03 / - -! Reaction index: Chemkin #1316; RMG #64618 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(14); -C8H11O(3608)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.394e+00 8.303e-01 -4.815e-01 -4.198e-03 / - CHEB/ 4.110e+00 1.457e+00 -7.041e-03 -4.681e-02 / - CHEB/ -8.364e-01 6.324e-01 5.172e-02 -4.085e-02 / - CHEB/ -4.562e-01 3.338e-01 5.001e-02 -1.236e-02 / - CHEB/ -2.305e-01 1.127e-01 3.072e-02 1.953e-03 / - CHEB/ -9.315e-02 -8.960e-03 1.709e-02 3.061e-03 / - -! Reaction index: Chemkin #1317; RMG #64619 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), 2BF_radical_0(2); -C8H11O(3608)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.568e+00 4.617e-01 -8.233e-01 -4.795e-02 / - CHEB/ 6.295e+00 1.734e+00 1.045e-01 -6.378e-02 / - CHEB/ -6.514e-01 6.750e-01 1.464e-01 -4.280e-02 / - CHEB/ -4.250e-01 3.363e-01 9.501e-02 -8.308e-03 / - CHEB/ -1.607e-01 7.185e-02 3.759e-02 9.264e-03 / - CHEB/ -5.375e-02 -4.205e-02 1.319e-02 8.553e-03 / - -! Reaction index: Chemkin #1318; RMG #64620 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), 2BF_radical_1(4); -C8H11O(3608)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.258e+00 6.235e-01 -6.295e-01 -4.842e-02 / - CHEB/ 4.545e+00 1.701e+00 1.142e-01 -2.133e-02 / - CHEB/ -7.664e-01 5.658e-01 4.933e-02 -3.251e-02 / - CHEB/ -4.061e-01 3.303e-01 5.619e-02 -1.230e-02 / - CHEB/ -2.228e-01 1.264e-01 4.025e-02 4.664e-03 / - CHEB/ -1.046e-01 -9.105e-03 1.770e-02 4.182e-03 / - -! Reaction index: Chemkin #1319; RMG #64621 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), 2BF_radical_2(6); -C8H11O(3608)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.203e-01 -2.981e-01 -3.562e-01 2.792e-02 / - CHEB/ 4.823e+00 1.669e+00 -1.534e-01 -3.447e-02 / - CHEB/ -8.395e-01 7.628e-01 -1.550e-02 -4.384e-02 / - CHEB/ -4.345e-01 3.981e-01 2.430e-02 -9.900e-03 / - CHEB/ -1.858e-01 1.615e-01 2.373e-02 -4.678e-03 / - CHEB/ -7.747e-02 1.889e-02 1.696e-02 -4.811e-03 / - -! Reaction index: Chemkin #1320; RMG #64622 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), 2BF_radical_3(8); -C8H11O(3608)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.976e-01 -5.071e-01 -5.435e-01 -1.546e-02 / - CHEB/ 5.126e+00 2.058e+00 -1.006e-01 -4.438e-02 / - CHEB/ -7.386e-01 7.572e-01 6.094e-02 -4.613e-02 / - CHEB/ -3.138e-01 2.918e-01 7.714e-02 -8.862e-03 / - CHEB/ -1.187e-01 8.582e-02 2.586e-02 9.876e-03 / - CHEB/ -7.385e-02 8.093e-03 -7.418e-04 5.648e-03 / - -! Reaction index: Chemkin #1321; RMG #64623 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(10); -C8H11O(3608)(+M)<=>C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.705e+00 1.232e+00 -5.899e-01 -5.936e-02 / - CHEB/ 6.233e+00 1.507e+00 6.784e-02 -2.766e-02 / - CHEB/ -7.200e-01 5.272e-01 1.170e-01 -3.153e-02 / - CHEB/ -3.729e-01 2.343e-01 7.452e-02 -3.765e-03 / - CHEB/ -9.699e-02 4.659e-02 2.592e-02 4.809e-03 / - CHEB/ -3.680e-02 -3.107e-02 1.112e-02 4.610e-03 / - -! Reaction index: Chemkin #1322; RMG #64624 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(12); -C8H11O(3608)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.386e+00 -5.472e-01 -3.096e-01 -3.478e-02 / - CHEB/ 8.452e+00 3.055e+00 -1.630e-01 -1.153e-01 / - CHEB/ -9.976e-02 6.052e-01 -1.003e-01 -6.779e-03 / - CHEB/ -3.175e-01 8.527e-03 6.796e-02 7.446e-02 / - CHEB/ -1.159e-01 4.409e-02 1.015e-01 3.474e-03 / - CHEB/ -6.520e-02 1.014e-03 2.211e-02 -3.389e-02 / - -! Reaction index: Chemkin #1323; RMG #64625 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(1442); -C8H11O(3608)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.579e+00 -5.869e-01 -4.468e-01 3.645e-02 / - CHEB/ 5.913e+00 1.799e+00 -1.133e-01 -5.124e-02 / - CHEB/ -4.684e-01 7.873e-01 -9.086e-03 -4.722e-02 / - CHEB/ -3.710e-01 4.184e-01 2.506e-02 -1.408e-02 / - CHEB/ -2.264e-01 1.666e-01 2.701e-02 -2.153e-03 / - CHEB/ -1.137e-01 1.865e-02 1.909e-02 -1.811e-03 / - -! Reaction index: Chemkin #1324; RMG #64626 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(1433); -C8H11O(3608)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.417e-01 -8.297e-01 -6.161e-01 -2.688e-02 / - CHEB/ 4.600e+00 1.909e+00 -7.314e-02 -3.987e-02 / - CHEB/ -9.008e-01 8.552e-01 2.569e-02 -3.978e-02 / - CHEB/ -4.115e-01 4.575e-01 4.957e-02 -8.792e-03 / - CHEB/ -1.782e-01 1.594e-01 2.883e-02 -5.749e-04 / - CHEB/ -9.036e-02 4.761e-04 1.388e-02 -1.892e-03 / - -! Reaction index: Chemkin #1325; RMG #64630 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), C5H5O(1326); -C8H11O(3608)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.564e+00 -1.117e+00 -6.126e-01 -5.310e-02 / - CHEB/ 5.215e+00 1.813e+00 1.333e-01 -2.572e-02 / - CHEB/ -6.811e-01 5.286e-01 6.863e-02 -3.422e-02 / - CHEB/ -2.828e-01 2.724e-01 7.070e-02 -8.295e-03 / - CHEB/ -9.415e-02 8.261e-02 4.418e-02 9.074e-03 / - CHEB/ -4.467e-02 -3.233e-02 1.600e-02 6.720e-03 / - -! Reaction index: Chemkin #1326; RMG #64617 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(1346); -C8H11O(3608)(+M)<=>C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.234e+00 1.506e+00 -2.632e-01 -1.033e-02 / - CHEB/ 1.601e+00 1.384e+00 -7.441e-02 -4.575e-02 / - CHEB/ -8.381e-01 5.067e-01 2.099e-02 -1.532e-02 / - CHEB/ -3.761e-01 2.038e-01 3.127e-02 -8.669e-03 / - CHEB/ -1.484e-01 4.812e-02 3.167e-02 -3.629e-03 / - CHEB/ -2.952e-02 -2.312e-02 2.068e-02 7.230e-04 / - -! Reaction index: Chemkin #1327; RMG #64048 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(3608); -C8H11O(1730)(+M)<=>C8H11O(3608)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.490e+00 1.614e+00 -2.462e-01 9.304e-04 / - CHEB/ 1.412e+00 1.375e+00 -7.832e-02 -5.104e-02 / - CHEB/ -7.849e-01 4.759e-01 2.751e-02 -1.496e-02 / - CHEB/ -3.155e-01 1.804e-01 3.219e-02 -1.119e-02 / - CHEB/ -8.951e-02 4.102e-02 3.312e-02 -3.784e-03 / - CHEB/ -1.811e-02 -2.260e-02 2.167e-02 2.069e-03 / - -! Reaction index: Chemkin #1328; RMG #64627 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1374); -C8H11O(3608)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.437e+00 -8.744e-01 -6.779e-01 -6.937e-02 / - CHEB/ 7.519e+00 1.732e+00 8.610e-02 -4.910e-02 / - CHEB/ 6.417e-02 4.517e-01 1.369e-01 -4.181e-02 / - CHEB/ -1.490e-01 2.442e-01 1.320e-01 5.002e-03 / - CHEB/ -1.166e-01 5.487e-02 5.009e-02 2.369e-02 / - CHEB/ -7.501e-02 -5.355e-02 -1.383e-03 1.289e-02 / - -! Reaction index: Chemkin #1329; RMG #64628 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C2H4(103); C8H11O(3608), C6H7O(1325); -C8H11O(3608)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.979e+00 -1.083e+00 -7.967e-01 -6.684e-02 / - CHEB/ 8.026e+00 1.789e+00 1.606e-01 -6.475e-02 / - CHEB/ -1.165e-01 5.615e-01 1.849e-01 -2.744e-02 / - CHEB/ -2.120e-01 2.460e-01 1.059e-01 5.298e-03 / - CHEB/ -1.160e-01 3.087e-02 3.189e-02 1.429e-02 / - CHEB/ -6.707e-02 -5.211e-02 4.571e-03 1.008e-02 / - -! Reaction index: Chemkin #1330; RMG #64629 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1397); -C8H11O(3608)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.243e+00 -1.697e+00 -3.729e-01 1.146e-02 / - CHEB/ 6.566e+00 1.931e+00 -1.335e-01 -4.563e-02 / - CHEB/ -3.079e-01 7.054e-01 2.469e-02 -4.970e-02 / - CHEB/ -2.121e-01 3.004e-01 5.540e-02 -8.754e-03 / - CHEB/ -1.154e-01 8.820e-02 3.881e-02 -2.191e-03 / - CHEB/ -7.232e-02 -2.339e-02 2.340e-02 -2.661e-03 / - -! Reaction index: Chemkin #1331; RMG #64631 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1422); -C8H11O(3608)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.526e+00 -1.723e+00 -4.862e-01 -1.201e-02 / - CHEB/ 7.348e+00 2.206e+00 -1.351e-01 -8.391e-02 / - CHEB/ -3.539e-01 7.114e-01 1.318e-01 -4.059e-02 / - CHEB/ -3.463e-01 1.701e-01 1.110e-01 1.024e-02 / - CHEB/ -1.255e-01 -7.240e-03 2.341e-02 1.365e-02 / - CHEB/ -2.510e-02 -3.184e-02 -4.417e-03 2.265e-03 / - -! Reaction index: Chemkin #1332; RMG #64632 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(1423); -C8H11O(3608)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.755e+00 -1.813e+00 -3.716e-01 1.881e-02 / - CHEB/ 6.561e+00 1.906e+00 -1.476e-01 -4.920e-02 / - CHEB/ -3.047e-01 7.332e-01 1.892e-02 -5.121e-02 / - CHEB/ -2.081e-01 3.224e-01 5.220e-02 -8.738e-03 / - CHEB/ -1.173e-01 9.917e-02 3.676e-02 -2.588e-03 / - CHEB/ -7.505e-02 -1.873e-02 2.255e-02 -3.286e-03 / - -! Reaction index: Chemkin #1333; RMG #64633 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C2H5(127); C8H11O(3608), C6H6O(1445); -C8H11O(3608)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.427e+00 -2.157e+00 -5.685e-01 -2.901e-02 / - CHEB/ 6.405e+00 2.364e+00 -3.128e-02 -5.506e-02 / - CHEB/ -5.041e-01 7.317e-01 6.885e-02 -4.365e-02 / - CHEB/ -3.837e-01 2.044e-01 7.838e-02 1.913e-03 / - CHEB/ -1.664e-01 2.690e-02 3.075e-02 1.134e-02 / - CHEB/ -3.689e-02 -1.399e-02 2.881e-03 1.939e-03 / - -! Reaction index: Chemkin #1334; RMG #64943 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), CdCCdCCJdO(406); -C8H11O(3608)(+M)<=>C3H6(177)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.612e+00 -5.518e-01 -5.775e-01 -6.059e-02 / - CHEB/ 4.496e+00 1.571e+00 9.513e-02 -5.127e-02 / - CHEB/ -3.916e-02 4.496e-01 1.154e-01 -1.921e-02 / - CHEB/ -1.075e-01 1.594e-01 7.643e-02 4.721e-04 / - CHEB/ -1.076e-01 7.199e-03 3.646e-02 1.210e-02 / - CHEB/ -4.900e-02 -3.499e-02 9.533e-03 8.780e-03 / - -! Reaction index: Chemkin #1335; RMG #64970 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), CdCCdCCJdO(406); -C8H11O(1346)(+M)<=>C3H6(177)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.799e+00 -1.494e-02 -3.845e-01 -2.559e-02 / - CHEB/ 4.271e+00 1.156e+00 3.270e-02 -3.233e-02 / - CHEB/ 1.505e-02 4.935e-01 8.645e-02 -2.665e-02 / - CHEB/ -1.312e-01 1.386e-01 6.352e-02 -3.160e-03 / - CHEB/ -1.032e-01 -4.439e-03 3.020e-02 9.209e-03 / - CHEB/ -3.075e-02 -2.750e-02 1.171e-02 6.953e-03 / - -! Reaction index: Chemkin #1336; RMG #65626 -! PDep reaction: PDepNetwork #807 -! Flux pairs: C6H7O3(2382), O2(16); C6H7O3(2382), C6H7O(1786); -C6H7O3(2382)(+M)<=>O2(16)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.360e+00 3.601e-02 -3.931e-01 -1.380e-02 / - CHEB/ 2.163e+00 1.434e+00 3.329e-02 -7.677e-02 / - CHEB/ -3.059e-01 2.894e-01 1.477e-01 -7.939e-03 / - CHEB/ -1.380e-01 8.212e-02 7.033e-02 1.324e-02 / - CHEB/ -5.302e-02 7.016e-03 2.163e-02 1.285e-02 / - CHEB/ -1.366e-02 -3.321e-02 -3.765e-04 8.773e-03 / - -! Reaction index: Chemkin #1337; RMG #65583 -! PDep reaction: PDepNetwork #807 -! Flux pairs: C6H7O3(2382), C6H7O3(1959); -C6H7O3(2382)(+M)<=>C6H7O3(1959)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.891e+00 1.713e+00 -3.397e-01 -2.982e-03 / - CHEB/ 4.842e-01 1.515e+00 -3.229e-02 -7.475e-02 / - CHEB/ -6.754e-01 4.700e-01 1.115e-01 -2.112e-02 / - CHEB/ -3.193e-01 1.392e-01 7.386e-02 5.441e-03 / - CHEB/ -1.158e-01 2.281e-03 3.624e-02 1.055e-02 / - CHEB/ -1.015e-02 -4.667e-02 1.076e-02 9.363e-03 / - -! Reaction index: Chemkin #1338; RMG #65625 -! PDep reaction: PDepNetwork #807 -! Flux pairs: C6H7O3(2382), hydroperoxyl(17); C6H7O3(2382), C6H6O(1445); -C6H7O3(2382)(+M)<=>hydroperoxyl(17)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.614e+00 6.597e-01 -4.560e-01 -4.547e-02 / - CHEB/ 4.750e+00 9.817e-01 1.926e-01 -5.497e-02 / - CHEB/ 2.523e-02 1.670e-01 1.262e-01 2.339e-02 / - CHEB/ -5.707e-02 8.462e-02 4.509e-02 1.782e-02 / - CHEB/ -3.021e-02 1.120e-02 1.257e-02 8.515e-03 / - CHEB/ -1.802e-03 -2.971e-02 -5.031e-03 4.791e-03 / - -! Reaction index: Chemkin #1339; RMG #66790 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), C8H10O(1374); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+2BF_radical_0(2)<=>H2O(27)+C8H10O(1374) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1340; RMG #66794 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1374); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -OH_rad(18)+2BF_radical_1(4)<=>H2O(27)+C8H10O(1374) 2.169000e+13 0.000 1.083 - -! Reaction index: Chemkin #1341; RMG #66889 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), C8H10O(1397); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+2BF_radical_1(4)<=>H2O(27)+C8H10O(1397) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1342; RMG #66890 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1397); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+2BF_radical_2(6)<=>H2O(27)+C8H10O(1397) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1343; RMG #66900 -! Template reaction: Disproportionation -! Flux pairs: OH_rad(18), H2O(27); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -OH_rad(18)+C7H13O(10279)<=>H2O(27)+C7H12O(3335) 2.410000e+13 0.000 0.000 - -! Reaction index: Chemkin #1344; RMG #67424 -! PDep reaction: PDepNetwork #909 -! Flux pairs: C8H10O(1890), C8H10O(1422); -C8H10O(1890)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.719e+01 -1.004e-01 -4.382e-01 8.041e-02 / - CHEB/ 2.237e+01 1.597e+00 -8.693e-03 -4.251e-02 / - CHEB/ -1.506e+00 3.838e-01 1.340e-01 -1.780e-02 / - CHEB/ -6.460e-01 -1.988e-02 6.331e-02 -8.105e-04 / - CHEB/ -1.859e-01 -7.634e-03 -3.970e-03 -2.704e-03 / - CHEB/ -6.794e-02 4.735e-02 -1.644e-02 -3.026e-03 / - -! Reaction index: Chemkin #1345; RMG #23477 -! PDep reaction: PDepNetwork #263 -! Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.516e+01 -4.229e-01 -2.146e-01 -5.809e-02 / - CHEB/ 2.154e+01 2.940e-01 1.243e-01 1.121e-02 / - CHEB/ 3.447e-01 6.537e-02 4.229e-02 1.741e-02 / - CHEB/ 1.000e-02 1.271e-02 1.139e-02 7.745e-03 / - CHEB/ -1.694e-02 -1.002e-03 1.167e-03 2.258e-03 / - CHEB/ -7.547e-03 -2.850e-03 -1.215e-03 1.178e-04 / -DUPLICATE - -! Reaction index: Chemkin #1346; RMG #23780 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.696e+01 6.372e-01 -3.689e-01 -4.435e-02 / - CHEB/ 1.906e+01 1.234e+00 1.782e-01 -3.406e-02 / - CHEB/ -7.278e-01 1.106e-01 1.221e-01 2.095e-02 / - CHEB/ -2.962e-01 -1.010e-01 4.684e-03 2.101e-02 / - CHEB/ -8.467e-02 -2.762e-02 -1.849e-02 1.060e-03 / - CHEB/ -4.835e-02 1.849e-02 -1.320e-03 -3.291e-03 / -DUPLICATE - -! Reaction index: Chemkin #1347; RMG #44879 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(1890); -C8H10O(1374)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.897e+01 3.649e-01 -5.836e-01 7.401e-02 / - CHEB/ 2.384e+01 1.351e+00 9.843e-02 -7.471e-02 / - CHEB/ -1.266e+00 2.534e-01 1.289e-01 -7.041e-03 / - CHEB/ -5.414e-01 3.716e-02 2.208e-02 1.488e-03 / - CHEB/ -1.940e-01 8.863e-02 -2.058e-02 -9.019e-03 / - CHEB/ -9.625e-02 9.014e-02 -1.187e-02 -6.678e-03 / - -! Reaction index: Chemkin #1348; RMG #67425 -! PDep reaction: PDepNetwork #909 -! Flux pairs: C8H10O(1890), C8H10O(1397); -C8H10O(1890)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.195e+00 1.827e-01 -2.919e-02 7.436e-03 / - CHEB/ 9.307e+00 3.289e-01 -5.083e-02 1.267e-02 / - CHEB/ -4.053e-01 2.513e-01 -3.056e-02 5.529e-03 / - CHEB/ -3.069e-01 1.595e-01 -8.078e-03 -7.839e-04 / - CHEB/ -2.087e-01 8.309e-02 6.281e-03 -3.570e-03 / - CHEB/ -1.295e-01 3.426e-02 9.778e-03 -2.968e-03 / - -! Reaction index: Chemkin #1349; RMG #45285 -! PDep reaction: PDepNetwork #492 -! Flux pairs: C8H10O(8037), C8H10O(1890); -C8H10O(8037)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.462e+00 -3.274e-01 -2.664e-01 -3.861e-02 / - CHEB/ 8.902e+00 7.188e-01 6.892e-02 1.982e-03 / - CHEB/ -4.370e-01 2.409e-01 -1.342e-02 2.679e-02 / - CHEB/ -4.021e-01 1.704e-01 -3.819e-03 1.795e-03 / - CHEB/ -2.304e-01 1.003e-01 1.596e-02 -2.852e-03 / - CHEB/ -1.149e-01 3.165e-02 1.250e-02 -1.277e-03 / - -! Reaction index: Chemkin #1350; RMG #47789 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(1890); -C8H10O(1884)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.180e+00 1.297e+00 -2.888e-01 5.105e-02 / - CHEB/ -1.698e+00 1.264e+00 -2.747e-02 -4.568e-02 / - CHEB/ -1.283e+00 4.169e-01 8.713e-02 -2.159e-02 / - CHEB/ -6.218e-01 8.341e-02 4.562e-02 -3.504e-03 / - CHEB/ -2.161e-01 3.705e-02 -2.345e-03 -1.920e-03 / - CHEB/ -7.440e-02 4.158e-02 -1.176e-02 -2.142e-03 / - -! Reaction index: Chemkin #1351; RMG #39771 -! PDep reaction: PDepNetwork #213 -! Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); -O2(16)+CdCCdCCJdO(406)(+M)<=>C5H5O3(3170)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.171e+01 1.248e+00 -1.908e-01 -1.647e-02 / - CHEB/ -1.093e+00 6.621e-01 9.093e-02 -2.710e-02 / - CHEB/ -3.475e-01 1.006e-01 6.649e-02 1.373e-02 / - CHEB/ -1.083e-01 -6.429e-03 1.864e-02 1.132e-02 / - CHEB/ -7.653e-04 -3.494e-02 -4.142e-03 4.913e-03 / - CHEB/ 2.693e-02 -2.417e-02 -1.045e-02 -1.318e-04 / -DUPLICATE - -! Reaction index: Chemkin #1352; RMG #43810 -! PDep reaction: PDepNetwork #212 -! Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); -O2(16)+CdCCdCCJdO(406)(+M)<=>C5H5O3(3170)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.171e+01 1.250e+00 -1.911e-01 -1.647e-02 / - CHEB/ -1.091e+00 6.598e-01 9.162e-02 -2.724e-02 / - CHEB/ -3.453e-01 9.892e-02 6.596e-02 1.398e-02 / - CHEB/ -1.091e-01 -5.619e-03 1.860e-02 1.125e-02 / - CHEB/ -2.169e-03 -3.384e-02 -3.882e-03 4.827e-03 / - CHEB/ 2.689e-02 -2.422e-02 -1.040e-02 -1.176e-04 / -DUPLICATE - -! Reaction index: Chemkin #1353; RMG #68522 -! PDep reaction: PDepNetwork #912 -! Flux pairs: C6H10(2733), C#CCCCC(1348); -C6H10(2733)(+M)<=>C#CCCCC(1348)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.387e+00 1.364e+00 -1.913e-01 -1.807e-02 / - CHEB/ 1.423e+00 7.332e-01 7.570e-02 -2.110e-02 / - CHEB/ -3.249e-01 1.006e-01 3.488e-02 1.910e-02 / - CHEB/ -1.603e-01 5.592e-02 -2.031e-03 9.588e-03 / - CHEB/ -8.369e-02 3.923e-02 -8.729e-03 2.710e-03 / - CHEB/ -2.444e-02 1.746e-02 -1.094e-02 -6.898e-04 / - -! Reaction index: Chemkin #1354; RMG #21379 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(3731); -C8H11O(14)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.087e-01 3.157e-01 -7.812e-01 -2.764e-02 / - CHEB/ 9.541e+00 1.682e+00 3.980e-02 -6.397e-02 / - CHEB/ -6.090e-01 6.869e-01 1.085e-01 -5.647e-02 / - CHEB/ -4.053e-01 3.531e-01 8.626e-02 -1.523e-02 / - CHEB/ -2.087e-01 8.374e-02 4.095e-02 8.028e-03 / - CHEB/ -9.699e-02 -3.525e-02 1.670e-02 8.649e-03 / - -! Reaction index: Chemkin #1355; RMG #64091 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(3731); -C8H11O(1346)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.350e+00 1.066e+00 -6.121e-01 -2.946e-02 / - CHEB/ 3.984e+00 1.485e+00 2.529e-02 -6.009e-02 / - CHEB/ -4.432e-01 4.885e-01 7.563e-02 -3.079e-02 / - CHEB/ -2.686e-01 2.498e-01 6.715e-02 -1.875e-02 / - CHEB/ -1.274e-01 5.346e-02 4.552e-02 2.149e-03 / - CHEB/ -4.825e-02 -3.299e-02 2.005e-02 8.579e-03 / - -! Reaction index: Chemkin #1356; RMG #70243 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), 2BF_radical_0(2); -C8H11O(3731)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.001e+01 -3.938e-02 -1.106e+00 -7.698e-02 / - CHEB/ 1.154e+01 1.883e+00 1.642e-01 -7.575e-02 / - CHEB/ -4.909e-01 7.283e-01 2.028e-01 -4.934e-02 / - CHEB/ -3.463e-01 3.723e-01 1.212e-01 -8.673e-03 / - CHEB/ -1.230e-01 6.331e-02 3.932e-02 1.298e-02 / - CHEB/ -6.183e-02 -5.712e-02 9.541e-03 1.239e-02 / - -! Reaction index: Chemkin #1357; RMG #70244 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), 2BF_radical_1(4); -C8H11O(3731)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.960e+00 1.422e-01 -9.105e-01 -6.892e-02 / - CHEB/ 9.870e+00 1.885e+00 1.560e-01 -3.665e-02 / - CHEB/ -5.241e-01 6.171e-01 9.937e-02 -5.053e-02 / - CHEB/ -3.025e-01 3.570e-01 8.989e-02 -1.602e-02 / - CHEB/ -1.767e-01 9.986e-02 4.833e-02 1.080e-02 / - CHEB/ -1.058e-01 -3.724e-02 1.655e-02 9.483e-03 / - -! Reaction index: Chemkin #1358; RMG #70245 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), 2BF_radical_2(6); -C8H11O(3731)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.918e+00 -7.738e-01 -6.711e-01 1.016e-02 / - CHEB/ 1.015e+01 1.923e+00 -1.222e-01 -5.314e-02 / - CHEB/ -6.275e-01 8.438e-01 3.911e-02 -6.268e-02 / - CHEB/ -3.497e-01 4.308e-01 6.122e-02 -1.587e-02 / - CHEB/ -1.425e-01 1.322e-01 3.713e-02 -4.547e-04 / - CHEB/ -7.547e-02 -1.704e-02 2.155e-02 8.215e-07 / - -! Reaction index: Chemkin #1359; RMG #70246 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), 2BF_radical_3(8); -C8H11O(3731)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.118e+00 -9.468e-01 -8.574e-01 -3.746e-02 / - CHEB/ 1.040e+01 2.307e+00 -6.103e-02 -6.271e-02 / - CHEB/ -5.465e-01 8.128e-01 1.235e-01 -5.964e-02 / - CHEB/ -2.136e-01 3.027e-01 1.093e-01 -8.810e-03 / - CHEB/ -6.526e-02 5.395e-02 3.032e-02 1.514e-02 / - CHEB/ -7.391e-02 -2.091e-02 3.502e-04 8.162e-03 / - -! Reaction index: Chemkin #1360; RMG #64465 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(3731); -C8H11O(10)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.846e+00 8.970e-01 -8.210e-01 -1.041e-01 / - CHEB/ 1.129e+01 1.693e+00 1.578e-01 -3.918e-02 / - CHEB/ -6.211e-01 5.687e-01 1.759e-01 -1.903e-02 / - CHEB/ -3.491e-01 2.634e-01 1.025e-01 5.004e-03 / - CHEB/ -6.869e-02 4.457e-02 2.928e-02 9.074e-03 / - CHEB/ -3.937e-02 -4.252e-02 5.579e-03 6.273e-03 / - -! Reaction index: Chemkin #1361; RMG #64486 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C8H11O(3731); -C8H11O(12)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.940e+00 1.223e+00 -9.365e-01 -1.577e-01 / - CHEB/ 9.586e+00 1.431e+00 2.993e-01 -1.315e-02 / - CHEB/ -3.165e-01 3.636e-01 8.962e-02 -8.626e-03 / - CHEB/ -2.652e-01 2.697e-01 9.113e-02 -3.138e-04 / - CHEB/ -1.978e-01 8.705e-02 5.443e-02 1.216e-02 / - CHEB/ -1.155e-01 -2.650e-02 1.280e-02 8.955e-03 / - -! Reaction index: Chemkin #1362; RMG #70249 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C8H11O(1442); -C8H11O(3731)(+M)<=>C8H11O(1442)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.229e+01 -1.060e+00 -7.647e-01 1.610e-02 / - CHEB/ 1.123e+01 2.059e+00 -8.177e-02 -6.885e-02 / - CHEB/ -2.548e-01 8.718e-01 4.585e-02 -6.505e-02 / - CHEB/ -2.854e-01 4.526e-01 6.208e-02 -1.978e-02 / - CHEB/ -1.830e-01 1.372e-01 4.005e-02 2.116e-03 / - CHEB/ -1.115e-01 -1.804e-02 2.330e-02 2.939e-03 / - -! Reaction index: Chemkin #1363; RMG #70250 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C8H11O(1433); -C8H11O(3731)(+M)<=>C8H11O(1433)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.033e+00 -1.288e+00 -9.247e-01 -4.579e-02 / - CHEB/ 9.925e+00 2.157e+00 -3.993e-02 -5.723e-02 / - CHEB/ -6.958e-01 9.268e-01 8.018e-02 -5.694e-02 / - CHEB/ -3.305e-01 4.854e-01 8.593e-02 -1.408e-02 / - CHEB/ -1.359e-01 1.290e-01 4.141e-02 3.327e-03 / - CHEB/ -8.856e-02 -3.502e-02 1.789e-02 2.492e-03 / - -! Reaction index: Chemkin #1364; RMG #70254 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C3H6(177); C8H11O(3731), C5H5O(1326); -C8H11O(3731)(+M)<=>C3H6(177)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.136e+00 -1.602e+00 -8.889e-01 -7.426e-02 / - CHEB/ 1.056e+01 1.952e+00 1.811e-01 -3.950e-02 / - CHEB/ -4.700e-01 5.711e-01 1.238e-01 -4.851e-02 / - CHEB/ -2.010e-01 3.067e-01 1.026e-01 -9.682e-03 / - CHEB/ -6.301e-02 6.985e-02 4.836e-02 1.479e-02 / - CHEB/ -5.836e-02 -4.698e-02 1.266e-02 1.101e-02 / - -! Reaction index: Chemkin #1365; RMG #64570 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(3731); -C8H11O(1730)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.807e+00 1.335e+00 -5.535e-01 -4.500e-02 / - CHEB/ 3.035e+00 1.559e+00 8.261e-02 -5.033e-02 / - CHEB/ -5.734e-01 4.852e-01 9.898e-02 -1.514e-02 / - CHEB/ -2.515e-01 2.237e-01 6.962e-02 -8.417e-03 / - CHEB/ -6.460e-02 3.244e-02 3.837e-02 5.935e-03 / - CHEB/ -2.277e-02 -4.462e-02 1.271e-02 8.117e-03 / - -! Reaction index: Chemkin #1366; RMG #64598 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(3731); -C8H11O(3608)(+M)<=>C8H11O(3731)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.230e+00 1.766e+00 -4.369e-01 -5.343e-03 / - CHEB/ 3.115e+00 9.510e-01 -3.091e-02 -4.412e-02 / - CHEB/ -3.508e-01 4.430e-01 3.125e-02 -3.730e-02 / - CHEB/ -2.637e-01 2.281e-01 5.113e-02 -2.708e-02 / - CHEB/ -1.177e-01 5.433e-02 4.504e-02 -1.608e-03 / - CHEB/ -3.245e-02 -1.696e-02 2.518e-02 8.909e-03 / - -! Reaction index: Chemkin #1367; RMG #70251 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1374); -C8H11O(3731)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.176e+01 -1.396e+00 -9.571e-01 -9.264e-02 / - CHEB/ 1.286e+01 1.833e+00 1.519e-01 -6.320e-02 / - CHEB/ 1.442e-01 5.469e-01 2.099e-01 -4.768e-02 / - CHEB/ -1.450e-01 3.220e-01 1.511e-01 8.212e-03 / - CHEB/ -1.092e-01 6.156e-02 4.088e-02 2.477e-02 / - CHEB/ -9.172e-02 -6.374e-02 -3.909e-03 1.285e-02 / - -! Reaction index: Chemkin #1368; RMG #70252 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C2H4(103); C8H11O(3731), C6H7O(1325); -C8H11O(3731)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.122e+01 -1.603e+00 -1.066e+00 -9.444e-02 / - CHEB/ 1.323e+01 1.908e+00 2.244e-01 -7.434e-02 / - CHEB/ -2.202e-02 6.311e-01 2.397e-01 -3.129e-02 / - CHEB/ -1.680e-01 3.093e-01 1.255e-01 4.444e-03 / - CHEB/ -1.002e-01 4.419e-02 3.149e-02 1.537e-02 / - CHEB/ -8.660e-02 -5.970e-02 2.517e-03 1.276e-02 / - -! Reaction index: Chemkin #1369; RMG #70253 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1397); -C8H11O(3731)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.066e+01 -2.188e+00 -6.714e-01 -6.303e-03 / - CHEB/ 1.189e+01 2.089e+00 -7.818e-02 -6.167e-02 / - CHEB/ -1.662e-01 7.620e-01 9.490e-02 -6.344e-02 / - CHEB/ -1.587e-01 3.382e-01 9.213e-02 -1.131e-02 / - CHEB/ -9.252e-02 7.675e-02 4.761e-02 2.096e-03 / - CHEB/ -8.843e-02 -4.096e-02 2.361e-02 2.800e-03 / - -! Reaction index: Chemkin #1370; RMG #70255 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1422); -C8H11O(3731)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.087e+01 -2.197e+00 -7.836e-01 -3.406e-02 / - CHEB/ 1.263e+01 2.368e+00 -6.326e-02 -1.002e-01 / - CHEB/ -2.320e-01 7.433e-01 2.075e-01 -4.714e-02 / - CHEB/ -2.876e-01 1.940e-01 1.354e-01 1.242e-02 / - CHEB/ -1.026e-01 -7.572e-03 2.180e-02 1.633e-02 / - CHEB/ -4.819e-02 -3.588e-02 -4.973e-03 4.380e-03 / - -! Reaction index: Chemkin #1371; RMG #70256 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(1423); -C8H11O(3731)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.219e+00 -2.302e+00 -6.736e-01 5.537e-04 / - CHEB/ 1.189e+01 2.076e+00 -9.496e-02 -6.582e-02 / - CHEB/ -1.501e-01 7.879e-01 8.836e-02 -6.500e-02 / - CHEB/ -1.486e-01 3.552e-01 8.957e-02 -1.170e-02 / - CHEB/ -8.917e-02 8.290e-02 4.649e-02 1.572e-03 / - CHEB/ -8.739e-02 -3.943e-02 2.362e-02 2.056e-03 / - -! Reaction index: Chemkin #1372; RMG #70257 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C2H5(127); C8H11O(3731), C6H6O(1445); -C8H11O(3731)(+M)<=>C2H5(127)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.892e+00 -2.607e+00 -8.637e-01 -5.032e-02 / - CHEB/ 1.174e+01 2.538e+00 2.188e-02 -7.232e-02 / - CHEB/ -3.607e-01 7.573e-01 1.407e-01 -5.257e-02 / - CHEB/ -3.184e-01 2.204e-01 1.119e-01 2.858e-03 / - CHEB/ -1.265e-01 1.155e-02 3.277e-02 1.476e-02 / - CHEB/ -4.824e-02 -2.932e-02 1.896e-03 4.160e-03 / - -! Reaction index: Chemkin #1373; RMG #41295 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(7420); -C8H11O(14)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.361e+00 -7.694e-01 -7.716e-01 -5.677e-02 / - CHEB/ 1.313e+01 1.484e+00 1.256e-01 -6.817e-02 / - CHEB/ 4.401e-02 4.939e-01 1.853e-01 -3.489e-02 / - CHEB/ -1.987e-01 2.373e-01 1.019e-01 7.400e-03 / - CHEB/ -1.841e-01 4.360e-02 2.898e-02 1.350e-02 / - CHEB/ -1.239e-01 -3.844e-02 5.582e-03 9.994e-03 / - -! Reaction index: Chemkin #1374; RMG #64905 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(7420); -C8H11O(3608)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.648e-01 3.984e-01 -4.916e-01 -1.773e-02 / - CHEB/ 8.384e+00 6.503e-01 6.392e-02 -5.010e-02 / - CHEB/ 3.350e-01 3.852e-01 1.131e-01 -3.446e-02 / - CHEB/ -1.297e-01 2.360e-01 7.713e-02 -6.805e-03 / - CHEB/ -1.265e-01 5.025e-02 3.469e-02 1.121e-02 / - CHEB/ -5.776e-02 -2.917e-02 1.177e-02 1.440e-02 / - -! Reaction index: Chemkin #1375; RMG #65082 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(7420); -C8H11O(1346)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.624e-01 1.082e-01 -6.318e-01 -6.042e-02 / - CHEB/ 8.765e+00 8.589e-01 1.480e-01 -3.685e-02 / - CHEB/ 3.033e-01 3.661e-01 1.134e-01 -2.589e-02 / - CHEB/ -1.301e-01 2.583e-01 8.630e-02 -4.806e-03 / - CHEB/ -1.388e-01 5.467e-02 3.748e-02 1.218e-02 / - CHEB/ -7.285e-02 -3.716e-02 7.586e-03 1.302e-02 / - -! Reaction index: Chemkin #1376; RMG #69849 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(7420); -2BF_radical_0(2)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.668e+01 -1.014e+00 -9.710e-01 -1.203e-01 / - CHEB/ 2.027e+01 1.710e+00 2.777e-01 -5.536e-02 / - CHEB/ -7.100e-02 5.339e-01 2.341e-01 -3.955e-03 / - CHEB/ -2.217e-01 2.667e-01 1.095e-01 1.467e-02 / - CHEB/ -1.130e-01 3.247e-02 2.332e-02 1.221e-02 / - CHEB/ -7.710e-02 -6.504e-02 -2.744e-03 9.826e-03 / - -! Reaction index: Chemkin #1377; RMG #69877 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(7420); -2BF_radical_1(4)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.824e+01 -7.389e-01 -8.531e-01 -1.325e-01 / - CHEB/ 2.008e+01 1.720e+00 2.767e-01 -3.095e-02 / - CHEB/ 9.614e-02 3.813e-01 1.704e-01 -2.507e-03 / - CHEB/ -1.143e-01 2.047e-01 9.984e-02 1.577e-02 / - CHEB/ -1.393e-01 4.721e-02 3.283e-02 1.600e-02 / - CHEB/ -1.154e-01 -4.309e-02 6.231e-04 8.517e-03 / - -! Reaction index: Chemkin #1378; RMG #69905 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(7420); -2BF_radical_2(6)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.646e+01 -1.473e+00 -6.197e-01 -3.807e-02 / - CHEB/ 1.963e+01 1.846e+00 -1.368e-02 -5.464e-02 / - CHEB/ -1.327e-01 6.472e-01 1.165e-01 -3.836e-02 / - CHEB/ -2.139e-01 2.788e-01 8.481e-02 2.925e-03 / - CHEB/ -1.201e-01 5.780e-02 3.633e-02 -1.404e-04 / - CHEB/ -8.124e-02 -4.456e-02 1.561e-02 -5.507e-05 / - -! Reaction index: Chemkin #1379; RMG #69933 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(7420); -2BF_radical_3(8)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.213e+01 -1.594e+00 -7.947e-01 -9.274e-02 / - CHEB/ 2.465e+01 2.235e+00 7.259e-02 -6.333e-02 / - CHEB/ -5.160e-02 5.534e-01 2.075e-01 -2.298e-02 / - CHEB/ -3.826e-02 1.222e-01 1.141e-01 2.116e-02 / - CHEB/ -2.996e-02 -6.599e-03 1.175e-02 1.518e-02 / - CHEB/ -8.701e-02 -2.996e-02 -9.942e-03 2.392e-03 / - -! Reaction index: Chemkin #1380; RMG #69961 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(7420); -C8H11O(10)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.769e+00 -2.826e-01 -7.594e-01 -1.318e-01 / - CHEB/ 1.453e+01 1.412e+00 2.237e-01 -2.803e-02 / - CHEB/ -2.714e-02 3.458e-01 2.018e-01 1.436e-02 / - CHEB/ -1.298e-01 1.705e-01 8.975e-02 2.145e-02 / - CHEB/ -3.706e-02 3.263e-02 1.490e-02 8.247e-03 / - CHEB/ -6.267e-02 -3.906e-02 -4.003e-03 5.325e-03 / - -! Reaction index: Chemkin #1381; RMG #69989 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(7420); -C8H11O(12)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.516e+00 1.587e-01 -8.012e-01 -1.840e-01 / - CHEB/ 1.335e+01 9.518e-01 3.177e-01 2.146e-02 / - CHEB/ 3.737e-01 2.211e-01 8.877e-02 5.112e-03 / - CHEB/ -1.029e-01 2.246e-01 8.954e-02 9.793e-03 / - CHEB/ -1.904e-01 5.925e-02 3.912e-02 1.476e-02 / - CHEB/ -1.348e-01 -3.416e-02 -2.737e-04 8.397e-03 / - -! Reaction index: Chemkin #1382; RMG #70017 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(7420); -C8H11O(1442)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.740e+01 -1.750e+00 -7.196e-01 -3.799e-02 / - CHEB/ 2.037e+01 1.994e+00 3.060e-02 -6.708e-02 / - CHEB/ 2.629e-02 6.811e-01 1.260e-01 -3.975e-02 / - CHEB/ -1.926e-01 3.022e-01 8.788e-02 -8.751e-04 / - CHEB/ -1.617e-01 6.102e-02 3.965e-02 2.368e-03 / - CHEB/ -1.159e-01 -4.735e-02 1.730e-02 2.646e-03 / - -! Reaction index: Chemkin #1383; RMG #70045 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(7420); -C8H11O(1433)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.611e+01 -1.953e+00 -8.602e-01 -9.642e-02 / - CHEB/ 1.914e+01 2.065e+00 7.055e-02 -5.497e-02 / - CHEB/ -1.428e-01 7.175e-01 1.546e-01 -3.050e-02 / - CHEB/ -1.649e-01 3.301e-01 1.076e-01 5.219e-03 / - CHEB/ -9.827e-02 5.612e-02 3.958e-02 3.230e-03 / - CHEB/ -8.906e-02 -6.049e-02 1.136e-02 2.076e-03 / - -! Reaction index: Chemkin #1384; RMG #70073 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C7H8O(7420); C3H6(177), R1_44(40); -C3H6(177)+C5H5O(1326)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.687e+01 -2.406e+00 -7.589e-01 -1.255e-01 / - CHEB/ 1.841e+01 1.655e+00 2.859e-01 -1.483e-02 / - CHEB/ 2.575e-01 2.896e-01 1.587e-01 -2.042e-03 / - CHEB/ 2.877e-02 1.566e-01 9.115e-02 2.172e-02 / - CHEB/ -2.162e-02 2.437e-02 2.085e-02 1.575e-02 / - CHEB/ -6.256e-02 -4.712e-02 -6.870e-03 5.848e-03 / - -! Reaction index: Chemkin #1385; RMG #70101 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(7420); -C8H11O(1730)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.050e-01 4.318e-01 -5.607e-01 -8.639e-02 / - CHEB/ 7.804e+00 8.876e-01 1.969e-01 -1.787e-02 / - CHEB/ 2.429e-01 2.883e-01 1.155e-01 -1.509e-05 / - CHEB/ -4.999e-02 1.845e-01 7.668e-02 8.920e-03 / - CHEB/ -4.452e-02 2.024e-02 2.405e-02 1.249e-02 / - CHEB/ -3.840e-02 -4.409e-02 -2.890e-03 8.495e-03 / - -! Reaction index: Chemkin #1386; RMG #70190 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(7420); -C8H11O(3731)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.934e-01 1.152e+00 -2.900e-01 -1.695e-02 / - CHEB/ 1.022e+01 2.535e-01 4.562e-02 -1.601e-02 / - CHEB/ -7.532e-02 1.992e-01 4.504e-02 -1.974e-02 / - CHEB/ -1.578e-01 1.326e-01 3.346e-02 -1.059e-02 / - CHEB/ -7.889e-02 3.538e-02 1.845e-02 3.115e-03 / - CHEB/ -2.939e-02 -4.146e-03 9.508e-03 6.318e-03 / - -! Reaction index: Chemkin #1387; RMG #41289 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(7414); -C8H11O(14)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.173e+00 -6.317e-01 -1.004e+00 -2.731e-02 / - CHEB/ 9.478e+00 2.006e+00 8.977e-02 -7.813e-02 / - CHEB/ -5.403e-01 7.307e-01 1.269e-01 -4.729e-02 / - CHEB/ -4.052e-01 4.270e-01 8.392e-02 -1.731e-02 / - CHEB/ -2.927e-01 1.432e-01 4.015e-02 3.672e-03 / - CHEB/ -1.652e-01 -1.438e-02 1.742e-02 6.653e-03 / - -! Reaction index: Chemkin #1388; RMG #64899 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(7414); -C8H11O(3608)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.754e+00 6.828e-01 -6.591e-01 4.162e-04 / - CHEB/ 3.122e+00 1.432e+00 -1.156e-02 -6.989e-02 / - CHEB/ -3.323e-01 5.900e-01 6.789e-02 -3.904e-02 / - CHEB/ -2.941e-01 3.233e-01 6.739e-02 -2.753e-02 / - CHEB/ -2.132e-01 1.038e-01 5.070e-02 -1.352e-03 / - CHEB/ -1.013e-01 -9.901e-03 2.747e-02 8.545e-03 / - -! Reaction index: Chemkin #1389; RMG #65076 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(7414); -C8H11O(1346)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.934e+00 3.342e-02 -8.281e-01 -2.627e-02 / - CHEB/ 3.952e+00 1.906e+00 5.040e-02 -7.932e-02 / - CHEB/ -4.234e-01 6.072e-01 9.942e-02 -3.089e-02 / - CHEB/ -2.939e-01 3.442e-01 7.555e-02 -2.152e-02 / - CHEB/ -2.205e-01 1.078e-01 4.942e-02 1.350e-04 / - CHEB/ -1.156e-01 -2.197e-02 2.285e-02 7.459e-03 / - -! Reaction index: Chemkin #1390; RMG #69843 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C8H11O(7414); -2BF_radical_0(2)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.410e+01 -8.378e-01 -1.238e+00 -7.697e-02 / - CHEB/ 1.698e+01 2.240e+00 2.477e-01 -7.296e-02 / - CHEB/ -5.642e-01 7.715e-01 1.940e-01 -3.093e-02 / - CHEB/ -4.261e-01 4.493e-01 1.048e-01 -1.024e-02 / - CHEB/ -2.370e-01 1.249e-01 3.920e-02 5.507e-03 / - CHEB/ -1.301e-01 -3.761e-02 1.276e-02 6.874e-03 / - -! Reaction index: Chemkin #1391; RMG #69871 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), C8H11O(7414); -2BF_radical_1(4)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.512e+01 -7.498e-01 -1.133e+00 -9.214e-02 / - CHEB/ 1.652e+01 2.314e+00 2.547e-01 -5.786e-02 / - CHEB/ -5.261e-01 6.666e-01 1.430e-01 -1.609e-02 / - CHEB/ -3.616e-01 4.299e-01 9.049e-02 -9.007e-03 / - CHEB/ -2.764e-01 1.729e-01 4.607e-02 4.410e-03 / - CHEB/ -1.712e-01 -7.432e-03 1.572e-02 5.346e-03 / - -! Reaction index: Chemkin #1392; RMG #69899 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), C8H11O(7414); -2BF_radical_2(6)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.331e+01 -1.516e+00 -8.090e-01 -1.422e-02 / - CHEB/ 1.613e+01 2.224e+00 3.181e-03 -4.741e-02 / - CHEB/ -6.659e-01 8.362e-01 7.048e-02 -3.019e-02 / - CHEB/ -4.165e-01 4.729e-01 5.619e-02 -5.241e-03 / - CHEB/ -2.509e-01 1.853e-01 2.741e-02 -2.325e-03 / - CHEB/ -1.450e-01 8.552e-03 1.312e-02 -3.486e-03 / - -! Reaction index: Chemkin #1393; RMG #69927 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), C8H11O(7414); -2BF_radical_3(8)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.913e+01 -1.668e+00 -9.879e-01 -6.271e-02 / - CHEB/ 2.131e+01 2.589e+00 6.101e-02 -5.192e-02 / - CHEB/ -5.841e-01 8.052e-01 1.435e-01 -2.913e-02 / - CHEB/ -2.905e-01 3.590e-01 1.047e-01 -5.003e-03 / - CHEB/ -1.797e-01 1.130e-01 2.766e-02 9.884e-03 / - CHEB/ -1.431e-01 2.340e-03 -4.227e-03 5.542e-03 / - -! Reaction index: Chemkin #1394; RMG #69955 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(7414); -C8H11O(10)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.251e+00 6.199e-02 -1.040e+00 -1.110e-01 / - CHEB/ 1.114e+01 2.036e+00 2.114e-01 -5.290e-02 / - CHEB/ -5.796e-01 6.130e-01 1.871e-01 -1.356e-02 / - CHEB/ -3.555e-01 3.438e-01 1.035e-01 -1.740e-03 / - CHEB/ -1.597e-01 1.052e-01 3.705e-02 4.013e-03 / - CHEB/ -1.067e-01 -2.559e-02 1.164e-02 5.140e-03 / - -! Reaction index: Chemkin #1395; RMG #69983 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C8H11O(7414); -C8H11O(12)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.322e+00 3.048e-01 -1.160e+00 -1.544e-01 / - CHEB/ 9.488e+00 1.801e+00 3.313e-01 -3.403e-02 / - CHEB/ -2.804e-01 4.406e-01 1.094e-01 -9.613e-03 / - CHEB/ -2.740e-01 3.494e-01 9.832e-02 -5.900e-03 / - CHEB/ -2.845e-01 1.410e-01 6.049e-02 7.488e-03 / - CHEB/ -1.803e-01 -1.122e-02 1.790e-02 7.246e-03 / - -! Reaction index: Chemkin #1396; RMG #70011 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), C8H11O(7414); -C8H11O(1442)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.421e+01 -1.810e+00 -9.032e-01 -7.850e-03 / - CHEB/ 1.689e+01 2.354e+00 4.385e-02 -6.241e-02 / - CHEB/ -5.040e-01 8.622e-01 7.811e-02 -3.266e-02 / - CHEB/ -3.934e-01 4.934e-01 5.763e-02 -9.270e-03 / - CHEB/ -2.918e-01 1.894e-01 3.049e-02 1.836e-04 / - CHEB/ -1.799e-01 7.255e-03 1.493e-02 -5.721e-04 / - -! Reaction index: Chemkin #1397; RMG #70039 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), C8H11O(7414); -C8H11O(1433)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.301e+01 -2.023e+00 -1.060e+00 -6.933e-02 / - CHEB/ 1.565e+01 2.457e+00 8.400e-02 -5.065e-02 / - CHEB/ -6.687e-01 9.174e-01 1.078e-01 -2.532e-02 / - CHEB/ -3.632e-01 5.276e-01 7.869e-02 -4.529e-03 / - CHEB/ -2.274e-01 1.828e-01 3.121e-02 9.400e-04 / - CHEB/ -1.519e-01 -8.953e-03 9.698e-03 -1.109e-03 / - -! Reaction index: Chemkin #1398; RMG #70067 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C3H6(177), C8H11O(7414); C5H5O(1326), C8H11O(7414); -C3H6(177)+C5H5O(1326)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.409e+01 -2.253e+00 -1.037e+00 -9.883e-02 / - CHEB/ 1.475e+01 2.383e+00 2.850e-01 -4.090e-02 / - CHEB/ -3.880e-01 5.951e-01 1.392e-01 -2.329e-02 / - CHEB/ -2.160e-01 3.656e-01 9.748e-02 -6.486e-03 / - CHEB/ -1.450e-01 1.214e-01 4.591e-02 8.857e-03 / - CHEB/ -1.074e-01 -3.353e-02 1.092e-02 6.525e-03 / - -! Reaction index: Chemkin #1399; RMG #70095 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(7414); -C8H11O(1730)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.394e+00 3.051e-01 -7.683e-01 -4.185e-02 / - CHEB/ 2.998e+00 1.977e+00 1.093e-01 -6.830e-02 / - CHEB/ -5.617e-01 6.075e-01 1.234e-01 -1.639e-02 / - CHEB/ -2.870e-01 3.285e-01 7.963e-02 -1.301e-02 / - CHEB/ -1.684e-01 9.804e-02 4.403e-02 2.383e-03 / - CHEB/ -9.914e-02 -2.505e-02 1.705e-02 6.314e-03 / - -! Reaction index: Chemkin #1400; RMG #70209 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C8H11O(7414); -C8H11O(3731)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.412e+00 1.189e+00 -3.550e-01 3.426e-02 / - CHEB/ 1.307e+00 1.180e+00 -1.538e-01 -6.713e-02 / - CHEB/ -4.914e-01 5.050e-01 2.132e-02 -4.164e-02 / - CHEB/ -3.018e-01 2.410e-01 3.571e-02 -1.746e-02 / - CHEB/ -1.521e-01 8.079e-02 3.619e-02 -5.452e-03 / - CHEB/ -5.824e-02 7.291e-04 2.420e-02 3.822e-03 / - -! Reaction index: Chemkin #1401; RMG #1000 -! Library reaction: CurranPentane -! Flux pairs: C3H3(149), hcch(101); OH_rad(18), CH2O(86); -OH_rad(18)+C3H3(149)<=>CH2O(86)+hcch(101) 2.000000e+12 0.000 0.000 - -! Reaction index: Chemkin #1402; RMG #1002 -! Library reaction: CurranPentane -! Flux pairs: C3H3(149), C2H4(103); OH_rad(18), CO(108); -OH_rad(18)+C3H3(149)<=>CO(108)+C2H4(103) 1.000000e+13 0.000 0.000 - -! Reaction index: Chemkin #1403; RMG #11735 -! PDep reaction: PDepNetwork #40 -! Flux pairs: C5H5O(1326), CHCHO(145); C5H5O(1326), C3H3(149); -C5H5O(1326)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.922e+01 1.272e+00 -3.722e-01 -1.077e-01 / - CHEB/ 3.287e+01 2.070e-01 1.115e-01 3.681e-02 / - CHEB/ 2.268e-01 -3.045e-03 7.396e-05 4.230e-05 / - CHEB/ 2.557e-01 2.992e-02 5.622e-03 -7.621e-03 / - CHEB/ 1.062e-01 1.867e-02 6.313e-03 -1.078e-03 / - CHEB/ -3.146e-02 8.963e-03 5.063e-03 2.274e-03 / - -! Reaction index: Chemkin #1404; RMG #12510 -! PDep reaction: PDepNetwork #119 -! Flux pairs: C5H5O(1347), CHCHO(145); C5H5O(1347), C3H3(149); -C5H5O(1347)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.912e+01 1.730e+00 -1.542e-01 -5.638e-02 / - CHEB/ 2.469e+01 1.134e-01 5.980e-02 1.688e-02 / - CHEB/ -2.907e-01 2.263e-02 1.511e-02 7.403e-03 / - CHEB/ -2.393e-01 2.545e-02 1.387e-02 4.510e-03 / - CHEB/ -1.216e-01 2.085e-02 1.108e-02 3.303e-03 / - CHEB/ -2.826e-02 6.390e-03 3.631e-03 1.336e-03 / - -! Reaction index: Chemkin #1405; RMG #15185 -! PDep reaction: PDepNetwork #127 -! Flux pairs: C5H5O(2020), CHCHO(145); C5H5O(2020), C3H3(149); -C5H5O(2020)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.784e+01 1.652e+00 -1.600e-01 -3.400e-02 / - CHEB/ 2.302e+01 2.431e-01 8.168e-02 -7.250e-03 / - CHEB/ -1.155e-01 6.136e-03 1.479e-02 9.563e-03 / - CHEB/ -3.831e-02 6.978e-03 7.073e-03 5.553e-03 / - CHEB/ -6.595e-02 1.519e-02 7.287e-03 2.166e-03 / - CHEB/ -5.433e-02 5.649e-03 2.672e-03 5.645e-04 / - -! Reaction index: Chemkin #1406; RMG #17307 -! PDep reaction: PDepNetwork #192 -! Flux pairs: C#CCCCC(1348), C3H3(149); C#CCCCC(1348), NC3H7(175); -C#CCCCC(1348)(+M)<=>C3H3(149)+NC3H7(175)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.574e+01 1.703e-01 -3.884e-02 1.661e-03 / - CHEB/ 2.382e+01 3.122e-01 -6.822e-02 1.720e-03 / - CHEB/ -3.521e-01 2.395e-01 -4.516e-02 -1.616e-03 / - CHEB/ -1.853e-01 1.506e-01 -1.956e-02 -4.193e-03 / - CHEB/ -9.474e-02 7.348e-02 -1.117e-03 -4.471e-03 / - CHEB/ -4.085e-02 2.337e-02 6.653e-03 -2.790e-03 / - -! Reaction index: Chemkin #1407; RMG #18692 -! PDep reaction: PDepNetwork #211 -! Flux pairs: CdCCdCCJdO(406), CHCHO(145); CdCCdCCJdO(406), C3H3(149); -CdCCdCCJdO(406)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.531e+01 7.783e-01 -5.328e-01 -8.533e-02 / - CHEB/ 2.851e+01 5.540e-01 1.870e-01 -1.394e-02 / - CHEB/ -4.689e-01 7.470e-02 5.758e-02 2.521e-02 / - CHEB/ -1.445e-01 5.229e-02 1.773e-02 2.239e-03 / - CHEB/ -7.645e-02 3.513e-02 9.755e-03 -2.088e-03 / - CHEB/ -6.405e-02 1.042e-02 5.412e-03 9.309e-04 / - -! Reaction index: Chemkin #1408; RMG #19826 -! PDep reaction: PDepNetwork #220 -! Flux pairs: C5H5O(2021), CHCHO(145); C5H5O(2021), C3H3(149); -C5H5O(2021)(+M)<=>CHCHO(145)+C3H3(149)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.549e+01 8.734e-01 -5.056e-01 -9.205e-02 / - CHEB/ 2.002e+01 5.603e-01 2.053e-01 -1.219e-03 / - CHEB/ -5.972e-01 8.885e-02 6.220e-02 2.695e-02 / - CHEB/ -2.846e-01 5.891e-02 2.076e-02 2.481e-03 / - CHEB/ -1.351e-01 4.164e-02 1.395e-02 -8.297e-04 / - CHEB/ -6.247e-02 1.384e-02 8.387e-03 2.584e-03 / - -! Reaction index: Chemkin #1409; RMG #68644 -! PDep reaction: PDepNetwork #912 -! Flux pairs: C6H10(2733), C3H3(149); C6H10(2733), NC3H7(175); -C6H10(2733)(+M)<=>C3H3(149)+NC3H7(175)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.958e+00 2.194e-01 -9.339e-02 -2.172e-02 / - CHEB/ 1.139e+01 5.293e-01 -7.055e-02 5.836e-03 / - CHEB/ 1.311e-01 3.664e-01 -4.315e-02 -3.996e-03 / - CHEB/ -3.089e-01 2.096e-01 9.727e-04 -3.062e-03 / - CHEB/ -2.433e-01 7.167e-02 1.570e-02 -3.856e-03 / - CHEB/ -8.866e-02 -2.973e-03 1.320e-02 -2.205e-03 / - -! Reaction index: Chemkin #1410; RMG #71554 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(7420); -C8H11O(7414)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.319e+01 2.596e-01 -5.220e-01 -8.269e-03 / - CHEB/ 2.129e+01 1.080e+00 1.562e-01 -9.167e-02 / - CHEB/ -1.052e-01 3.046e-01 1.345e-01 2.051e-03 / - CHEB/ -2.458e-01 9.068e-02 6.244e-02 1.808e-02 / - CHEB/ -1.422e-01 5.079e-02 2.014e-02 7.692e-03 / - CHEB/ -6.040e-02 5.751e-03 5.529e-03 4.007e-03 / - -! Reaction index: Chemkin #1411; RMG #71555 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1374); -C8H11O(7414)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.414e+01 -2.168e+00 -1.125e+00 -9.841e-02 / - CHEB/ 2.389e+01 2.605e+00 2.657e-01 -1.100e-01 / - CHEB/ 1.334e-01 5.612e-01 2.449e-01 -1.424e-02 / - CHEB/ -2.043e-01 2.514e-01 1.451e-01 2.279e-02 / - CHEB/ -1.671e-01 8.509e-02 4.060e-02 1.666e-02 / - CHEB/ -1.245e-01 -4.075e-02 -1.989e-04 7.514e-03 / - -! Reaction index: Chemkin #1412; RMG #71556 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), C2H4(103); C8H11O(7414), C6H7O(1325); -C8H11O(7414)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.358e+01 -2.341e+00 -1.242e+00 -1.030e-01 / - CHEB/ 2.428e+01 2.608e+00 3.469e-01 -1.129e-01 / - CHEB/ -2.938e-02 6.474e-01 2.683e-01 -2.995e-03 / - CHEB/ -2.388e-01 2.637e-01 1.194e-01 1.643e-02 / - CHEB/ -1.628e-01 7.445e-02 3.370e-02 9.621e-03 / - CHEB/ -1.192e-01 -3.893e-02 6.273e-03 7.769e-03 / - -! Reaction index: Chemkin #1413; RMG #71557 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1397); -C8H11O(7414)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.299e+01 -3.042e+00 -8.301e-01 -8.150e-03 / - CHEB/ 2.297e+01 2.805e+00 4.805e-02 -1.066e-01 / - CHEB/ -1.924e-01 8.070e-01 1.277e-01 -2.904e-02 / - CHEB/ -2.472e-01 3.082e-01 7.602e-02 7.824e-03 / - CHEB/ -1.646e-01 1.215e-01 3.686e-02 -3.541e-03 / - CHEB/ -1.254e-01 -1.135e-02 2.248e-02 -4.613e-03 / - -! Reaction index: Chemkin #1414; RMG #71559 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1422); -C8H11O(7414)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.321e+01 -3.017e+00 -9.412e-01 -3.912e-02 / - CHEB/ 2.369e+01 3.074e+00 6.387e-02 -1.374e-01 / - CHEB/ -2.643e-01 7.861e-01 2.295e-01 -1.386e-02 / - CHEB/ -3.814e-01 1.702e-01 1.201e-01 2.356e-02 / - CHEB/ -1.738e-01 3.390e-02 1.971e-02 8.530e-03 / - CHEB/ -7.984e-02 -1.461e-02 -2.502e-03 -1.648e-04 / - -! Reaction index: Chemkin #1415; RMG #71560 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(1423); -C8H11O(7414)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.153e+01 -3.182e+00 -8.328e-01 1.159e-03 / - CHEB/ 2.299e+01 2.786e+00 2.963e-02 -1.119e-01 / - CHEB/ -1.751e-01 8.375e-01 1.236e-01 -3.146e-02 / - CHEB/ -2.401e-01 3.288e-01 7.450e-02 7.913e-03 / - CHEB/ -1.638e-01 1.312e-01 3.480e-02 -3.710e-03 / - CHEB/ -1.264e-01 -6.950e-03 2.163e-02 -5.165e-03 / - -! Reaction index: Chemkin #1416; RMG #113868 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), C8H11O(7414); C6H6O(1445), C8H11O(7414); -C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(7414)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.643e+00 -3.226e+00 -9.856e-01 -7.779e-02 / - CHEB/ 1.203e+01 2.893e+00 1.429e-01 -6.397e-02 / - CHEB/ -2.309e-01 7.640e-01 1.398e-01 -2.247e-02 / - CHEB/ -3.147e-01 2.809e-01 9.606e-02 5.039e-03 / - CHEB/ -2.073e-01 6.865e-02 3.063e-02 9.105e-03 / - CHEB/ -1.004e-01 -1.283e-02 -7.568e-04 1.450e-03 / - -! Reaction index: Chemkin #1417; RMG #73114 -! PDep reaction: PDepNetwork #927 -! Flux pairs: C7H8O(13162), C7H8O(7420); -C7H8O(13162)(+M)<=>C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.680e+00 2.226e+00 -5.876e-02 1.113e-02 / - CHEB/ -7.320e-01 3.786e-01 -7.581e-02 6.533e-03 / - CHEB/ -3.659e-01 2.571e-01 -2.523e-02 -9.162e-03 / - CHEB/ -2.333e-01 1.578e-01 1.221e-03 -1.123e-02 / - CHEB/ -1.510e-01 9.388e-02 5.930e-03 -5.287e-03 / - CHEB/ -9.368e-02 5.230e-02 4.136e-03 -2.910e-04 / - -! Reaction index: Chemkin #1418; RMG #47082 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(8514); -C8H11O(14)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.850e+00 -1.644e+00 -1.216e+00 -5.803e-03 / - CHEB/ 9.508e+00 2.470e+00 1.470e-01 -1.101e-01 / - CHEB/ -6.068e-01 7.504e-01 1.716e-01 -3.510e-02 / - CHEB/ -3.515e-01 4.541e-01 8.085e-02 -1.117e-02 / - CHEB/ -2.671e-01 1.932e-01 3.389e-02 -6.070e-04 / - CHEB/ -1.790e-01 1.301e-02 1.712e-02 3.697e-03 / - -! Reaction index: Chemkin #1419; RMG #65038 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(8514); -C8H11O(3608)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.986e+00 -4.634e-01 -8.680e-01 2.738e-02 / - CHEB/ 3.204e+00 2.008e+00 6.340e-03 -1.096e-01 / - CHEB/ -4.099e-01 7.023e-01 1.261e-01 -4.048e-02 / - CHEB/ -2.584e-01 3.776e-01 7.948e-02 -1.902e-02 / - CHEB/ -1.937e-01 1.550e-01 4.641e-02 -1.128e-03 / - CHEB/ -1.185e-01 1.233e-02 2.670e-02 5.822e-03 / - -! Reaction index: Chemkin #1420; RMG #70597 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C8H11O(8514); -C8H11O(3731)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.372e+00 -2.498e-01 -5.010e-01 5.738e-02 / - CHEB/ 1.709e+00 1.780e+00 -2.140e-01 -8.503e-02 / - CHEB/ -5.101e-01 7.108e-01 5.898e-02 -5.650e-02 / - CHEB/ -2.572e-01 3.300e-01 5.780e-02 -1.699e-02 / - CHEB/ -1.300e-01 1.384e-01 3.734e-02 -2.299e-03 / - CHEB/ -7.858e-02 2.729e-02 2.302e-02 4.216e-03 / - -! Reaction index: Chemkin #1421; RMG #70999 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C8H11O(8514); -2BF_radical_0(2)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.476e+01 -1.767e+00 -1.443e+00 -6.030e-02 / - CHEB/ 1.696e+01 2.691e+00 3.130e-01 -9.903e-02 / - CHEB/ -6.375e-01 7.668e-01 2.269e-01 -1.621e-02 / - CHEB/ -3.689e-01 4.694e-01 9.690e-02 -7.106e-03 / - CHEB/ -2.090e-01 1.749e-01 3.589e-02 -8.680e-05 / - CHEB/ -1.455e-01 -1.201e-02 1.583e-02 4.370e-03 / - -! Reaction index: Chemkin #1422; RMG #71045 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), C8H11O(8514); -2BF_radical_1(4)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.578e+01 -1.746e+00 -1.336e+00 -6.806e-02 / - CHEB/ 1.655e+01 2.759e+00 3.117e-01 -8.557e-02 / - CHEB/ -5.904e-01 6.758e-01 1.826e-01 -5.361e-03 / - CHEB/ -3.072e-01 4.534e-01 8.697e-02 -4.690e-03 / - CHEB/ -2.500e-01 2.234e-01 4.028e-02 -2.958e-04 / - CHEB/ -1.870e-01 2.037e-02 1.592e-02 2.365e-03 / - -! Reaction index: Chemkin #1423; RMG #71091 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), C8H11O(8514); -2BF_radical_2(6)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.397e+01 -2.528e+00 -1.009e+00 7.359e-03 / - CHEB/ 1.618e+01 2.651e+00 7.552e-02 -7.733e-02 / - CHEB/ -7.176e-01 8.259e-01 1.197e-01 -1.614e-02 / - CHEB/ -3.531e-01 4.808e-01 5.572e-02 1.860e-03 / - CHEB/ -2.188e-01 2.279e-01 2.253e-02 -5.469e-03 / - CHEB/ -1.580e-01 3.304e-02 1.348e-02 -5.232e-03 / - -! Reaction index: Chemkin #1424; RMG #71137 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), C8H11O(8514); -2BF_radical_3(8)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.979e+01 -2.659e+00 -1.184e+00 -4.324e-02 / - CHEB/ 2.134e+01 3.010e+00 1.376e-01 -7.960e-02 / - CHEB/ -6.430e-01 7.901e-01 1.886e-01 -1.455e-02 / - CHEB/ -2.316e-01 3.722e-01 1.021e-01 -8.654e-04 / - CHEB/ -1.509e-01 1.598e-01 2.457e-02 4.496e-03 / - CHEB/ -1.575e-01 2.699e-02 -2.047e-03 3.579e-03 / - -! Reaction index: Chemkin #1425; RMG #71183 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(8514); -C8H11O(10)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.933e+00 -8.508e-01 -1.252e+00 -9.657e-02 / - CHEB/ 1.110e+01 2.518e+00 2.725e-01 -8.498e-02 / - CHEB/ -6.674e-01 6.298e-01 2.208e-01 -1.851e-03 / - CHEB/ -3.072e-01 3.752e-01 9.813e-02 1.190e-04 / - CHEB/ -1.358e-01 1.598e-01 3.602e-02 -2.027e-03 / - CHEB/ -1.232e-01 5.242e-04 1.609e-02 2.475e-03 / - -! Reaction index: Chemkin #1426; RMG #71229 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C8H11O(8514); -C8H11O(12)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.009e+00 -6.849e-01 -1.369e+00 -1.283e-01 / - CHEB/ 9.489e+00 2.294e+00 3.709e-01 -6.882e-02 / - CHEB/ -3.616e-01 4.888e-01 1.483e-01 -5.831e-03 / - CHEB/ -2.291e-01 3.848e-01 9.918e-02 -3.272e-03 / - CHEB/ -2.599e-01 1.904e-01 5.728e-02 2.372e-03 / - CHEB/ -1.945e-01 1.328e-02 2.019e-02 3.682e-03 / - -! Reaction index: Chemkin #1427; RMG #71275 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), C8H11O(8514); -C8H11O(1442)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.487e+01 -2.826e+00 -1.104e+00 1.356e-02 / - CHEB/ 1.694e+01 2.779e+00 1.164e-01 -9.175e-02 / - CHEB/ -5.534e-01 8.511e-01 1.280e-01 -1.838e-02 / - CHEB/ -3.289e-01 5.008e-01 5.755e-02 -2.094e-03 / - CHEB/ -2.591e-01 2.313e-01 2.562e-02 -2.954e-03 / - CHEB/ -1.926e-01 3.126e-02 1.521e-02 -2.357e-03 / - -! Reaction index: Chemkin #1428; RMG #71321 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), C8H11O(8514); -C8H11O(1433)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.367e+01 -3.027e+00 -1.257e+00 -4.750e-02 / - CHEB/ 1.569e+01 2.886e+00 1.571e-01 -7.963e-02 / - CHEB/ -7.238e-01 9.049e-01 1.552e-01 -1.122e-02 / - CHEB/ -3.013e-01 5.348e-01 7.677e-02 2.117e-03 / - CHEB/ -1.958e-01 2.255e-01 2.584e-02 -2.503e-03 / - CHEB/ -1.652e-01 1.570e-02 1.001e-02 -2.915e-03 / - -! Reaction index: Chemkin #1429; RMG #71367 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C3H6(177), C8H11O(8514); C5H5O(1326), C8H11O(8514); -C3H6(177)+C5H5O(1326)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.476e+01 -3.205e+00 -1.239e+00 -7.846e-02 / - CHEB/ 1.474e+01 2.870e+00 3.414e-01 -7.248e-02 / - CHEB/ -4.817e-01 6.186e-01 1.773e-01 -1.337e-02 / - CHEB/ -1.764e-01 3.975e-01 9.264e-02 -3.270e-03 / - CHEB/ -1.273e-01 1.759e-01 4.120e-02 2.861e-03 / - CHEB/ -1.268e-01 -5.716e-03 1.304e-02 3.128e-03 / - -! Reaction index: Chemkin #1430; RMG #71413 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(8514); -C8H11O(1346)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.211e+00 -1.066e+00 -1.030e+00 -6.116e-04 / - CHEB/ 4.009e+00 2.437e+00 7.847e-02 -1.132e-01 / - CHEB/ -5.045e-01 6.936e-01 1.464e-01 -2.989e-02 / - CHEB/ -2.563e-01 3.950e-01 8.092e-02 -1.553e-02 / - CHEB/ -1.996e-01 1.613e-01 4.418e-02 -1.442e-03 / - CHEB/ -1.318e-01 2.866e-03 2.242e-02 4.641e-03 / - -! Reaction index: Chemkin #1431; RMG #71459 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(8514); -C8H11O(1730)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.675e+00 -7.925e-01 -9.690e-01 -1.558e-02 / - CHEB/ 3.055e+00 2.501e+00 1.383e-01 -1.002e-01 / - CHEB/ -6.439e-01 6.905e-01 1.698e-01 -1.553e-02 / - CHEB/ -2.515e-01 3.818e-01 8.523e-02 -8.071e-03 / - CHEB/ -1.504e-01 1.562e-01 3.934e-02 -2.593e-04 / - CHEB/ -1.183e-01 4.058e-03 1.704e-02 2.930e-03 / - -! Reaction index: Chemkin #1432; RMG #71521 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), C8H11O(8514); -C8H11O(7414)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.006e+00 4.079e-01 -1.069e-01 9.450e-03 / - CHEB/ 3.837e+00 7.223e-01 -1.731e-01 7.723e-03 / - CHEB/ -1.007e-01 5.151e-01 -9.114e-02 -1.031e-02 / - CHEB/ -2.041e-01 3.122e-01 -2.634e-02 -1.675e-02 / - CHEB/ -1.571e-01 1.683e-01 3.991e-03 -1.201e-02 / - CHEB/ -9.797e-02 7.938e-02 1.250e-02 -5.070e-03 / - -! Reaction index: Chemkin #1433; RMG #72751 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(7420); -C8H11O(8514)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.548e+01 -7.685e-01 -7.641e-01 3.860e-03 / - CHEB/ 2.262e+01 1.643e+00 1.842e-01 -1.385e-01 / - CHEB/ -1.488e-01 4.038e-01 1.869e-01 1.204e-03 / - CHEB/ -1.718e-01 1.443e-01 7.892e-02 1.924e-02 / - CHEB/ -1.047e-01 1.034e-01 2.799e-02 4.126e-03 / - CHEB/ -6.950e-02 2.881e-02 1.259e-02 2.684e-03 / - -! Reaction index: Chemkin #1434; RMG #72752 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1374); -C8H11O(8514)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.635e+01 -3.074e+00 -1.332e+00 -9.292e-02 / - CHEB/ 2.519e+01 3.148e+00 3.041e-01 -1.462e-01 / - CHEB/ 6.285e-02 5.928e-01 2.801e-01 -5.910e-03 / - CHEB/ -1.335e-01 2.672e-01 1.441e-01 2.338e-02 / - CHEB/ -1.285e-01 1.262e-01 4.188e-02 9.987e-03 / - CHEB/ -1.331e-01 -1.861e-02 6.524e-03 5.068e-03 / - -! Reaction index: Chemkin #1435; RMG #72753 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), C2H4(103); C8H11O(8514), C6H7O(1325); -C8H11O(8514)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.578e+01 -3.234e+00 -1.451e+00 -9.699e-02 / - CHEB/ 2.557e+01 3.115e+00 3.888e-01 -1.455e-01 / - CHEB/ -9.506e-02 6.685e-01 2.972e-01 3.717e-03 / - CHEB/ -1.652e-01 2.884e-01 1.178e-01 1.588e-02 / - CHEB/ -1.244e-01 1.212e-01 3.658e-02 4.056e-03 / - CHEB/ -1.280e-01 -1.660e-02 1.243e-02 5.547e-03 / - -! Reaction index: Chemkin #1436; RMG #72754 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1397); -C8H11O(8514)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.519e+01 -3.991e+00 -1.032e+00 3.160e-04 / - CHEB/ 2.430e+01 3.311e+00 9.385e-02 -1.408e-01 / - CHEB/ -2.491e-01 8.370e-01 1.615e-01 -2.077e-02 / - CHEB/ -1.788e-01 3.359e-01 7.306e-02 1.043e-02 / - CHEB/ -1.304e-01 1.721e-01 3.496e-02 -7.529e-03 / - CHEB/ -1.360e-01 1.527e-02 2.551e-02 -6.306e-03 / - -! Reaction index: Chemkin #1437; RMG #72756 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1422); -C8H11O(8514)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.541e+01 -3.942e+00 -1.142e+00 -3.204e-02 / - CHEB/ 2.502e+01 3.587e+00 1.149e-01 -1.694e-01 / - CHEB/ -3.311e-01 8.144e-01 2.602e-01 -5.123e-03 / - CHEB/ -3.158e-01 1.995e-01 1.139e-01 2.353e-02 / - CHEB/ -1.395e-01 8.550e-02 1.902e-02 2.893e-03 / - CHEB/ -8.984e-02 1.038e-02 2.603e-03 -1.694e-03 / - -! Reaction index: Chemkin #1438; RMG #72757 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(1423); -C8H11O(8514)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.374e+01 -4.147e+00 -1.034e+00 1.077e-02 / - CHEB/ 2.433e+01 3.284e+00 7.485e-02 -1.457e-01 / - CHEB/ -2.278e-01 8.663e-01 1.582e-01 -2.309e-02 / - CHEB/ -1.707e-01 3.558e-01 7.178e-02 1.076e-02 / - CHEB/ -1.290e-01 1.821e-01 3.232e-02 -7.591e-03 / - CHEB/ -1.366e-01 2.062e-02 2.406e-02 -6.824e-03 / - -! Reaction index: Chemkin #1439; RMG #113869 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), C8H11O(8514); C6H6O(1445), C8H11O(8514); -C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.332e+00 -4.137e+00 -1.175e+00 -6.252e-02 / - CHEB/ 1.201e+01 3.352e+00 2.230e-01 -9.030e-02 / - CHEB/ -3.178e-01 7.586e-01 1.716e-01 -6.586e-03 / - CHEB/ -2.709e-01 3.072e-01 8.642e-02 7.060e-03 / - CHEB/ -1.885e-01 1.247e-01 2.802e-02 3.161e-03 / - CHEB/ -1.207e-01 1.438e-02 2.127e-03 1.863e-04 / - -! Reaction index: Chemkin #1440; RMG #74518 -! PDep reaction: PDepNetwork #316 -! Flux pairs: C6H6O(1445), C6H7O(1777); hydroperoxyl(17), O2(16); -hydroperoxyl(17)+C6H6O(1445)(+M)<=>O2(16)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.956e-01 -1.482e-02 -1.018e-02 -5.579e-03 / - CHEB/ 7.446e+00 1.169e-02 8.011e-03 4.368e-03 / - CHEB/ 2.758e-01 6.935e-04 4.857e-04 2.765e-04 / - CHEB/ 7.938e-02 2.632e-03 1.787e-03 9.571e-04 / - CHEB/ 2.226e-02 7.579e-05 6.066e-05 4.259e-05 / - CHEB/ 8.778e-03 -9.990e-04 -6.739e-04 -3.558e-04 / - -! Reaction index: Chemkin #1441; RMG #25920 -! PDep reaction: PDepNetwork #98 -! Flux pairs: C8H10O(1422), C8H10O(4557); -C8H10O(1422)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.936e+01 1.007e+00 -2.019e-01 -5.160e-02 / - CHEB/ 2.206e+01 1.654e+00 -1.867e-01 -4.115e-02 / - CHEB/ 6.623e-01 6.041e-01 -1.600e-02 -5.086e-03 / - CHEB/ -3.943e-01 1.435e-02 8.984e-02 2.566e-02 / - CHEB/ -3.398e-01 -5.721e-02 4.546e-02 8.993e-03 / - CHEB/ -5.580e-02 3.880e-02 -9.255e-03 -7.747e-03 / - -! Reaction index: Chemkin #1442; RMG #45043 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(4557); -C8H10O(1374)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.243e+01 1.905e+00 -5.278e-01 -1.599e-02 / - CHEB/ 2.500e+01 1.099e+00 1.287e-01 -6.711e-02 / - CHEB/ -5.176e-01 2.142e-01 6.167e-02 8.054e-03 / - CHEB/ -3.144e-01 6.511e-02 2.420e-02 1.538e-02 / - CHEB/ -1.875e-01 6.543e-02 1.719e-02 -9.551e-04 / - CHEB/ -1.251e-01 3.629e-02 1.590e-02 -3.446e-03 / - -! Reaction index: Chemkin #1443; RMG #45085 -! PDep reaction: PDepNetwork #491 -! Flux pairs: C8H10O(1397), C8H10O(4557); -C8H10O(1397)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.196e+01 1.994e+00 -2.211e-01 -6.058e-02 / - CHEB/ 1.571e+01 7.488e-01 6.151e-03 7.251e-03 / - CHEB/ -3.535e-01 3.002e-01 -4.554e-02 -7.731e-03 / - CHEB/ -2.079e-01 1.889e-01 5.765e-03 -1.048e-02 / - CHEB/ -1.178e-01 9.401e-02 2.818e-02 3.757e-04 / - CHEB/ -7.785e-02 2.475e-02 1.668e-02 3.571e-03 / - -! Reaction index: Chemkin #1444; RMG #45132 -! PDep reaction: PDepNetwork #492 -! Flux pairs: C8H10O(8037), C8H10O(4557); -C8H10O(8037)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.030e+01 3.000e+00 7.671e-02 -5.701e-02 / - CHEB/ 1.400e+01 2.696e-01 -4.052e-02 8.200e-02 / - CHEB/ -4.710e-01 3.097e-01 -9.109e-02 -1.174e-02 / - CHEB/ -3.533e-01 2.050e-01 -1.310e-03 -1.885e-02 / - CHEB/ -1.947e-01 6.118e-02 2.287e-02 9.907e-04 / - CHEB/ -8.040e-02 -4.872e-04 8.040e-03 3.859e-03 / - -! Reaction index: Chemkin #1445; RMG #47546 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(4557); C6H6O(1445), C8H10O(4557); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.505e+01 -1.286e-02 -6.384e-01 -8.823e-02 / - CHEB/ 2.001e+01 1.716e+00 3.532e-01 -3.175e-02 / - CHEB/ -7.550e-01 8.879e-02 1.397e-01 4.413e-02 / - CHEB/ -3.719e-01 -4.858e-02 1.371e-02 2.469e-02 / - CHEB/ -8.128e-02 5.123e-02 6.535e-03 -1.165e-03 / - CHEB/ -2.095e-02 4.194e-02 1.310e-02 -1.513e-03 / - -! Reaction index: Chemkin #1446; RMG #47895 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(4557); -C8H10O(1884)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.271e+00 2.851e+00 -2.903e-01 -2.284e-02 / - CHEB/ -2.315e-01 8.191e-01 9.305e-02 -3.438e-02 / - CHEB/ -3.746e-01 1.278e-01 6.434e-02 3.834e-03 / - CHEB/ -2.965e-01 2.662e-02 3.684e-02 1.949e-02 / - CHEB/ -1.641e-01 3.520e-02 1.676e-02 7.365e-03 / - CHEB/ -9.399e-02 1.897e-02 8.375e-03 -4.422e-04 / - -! Reaction index: Chemkin #1447; RMG #48110 -! PDep reaction: PDepNetwork #509 -! Flux pairs: C8H10O(8367), C8H10O(4557); -C8H10O(8367)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.371e+01 1.655e+00 -2.201e-01 -5.306e-02 / - CHEB/ 1.650e+01 3.622e-01 5.660e-02 2.956e-02 / - CHEB/ -1.094e-02 9.220e-02 -5.476e-02 2.346e-02 / - CHEB/ -5.956e-02 1.578e-01 -3.819e-02 3.772e-03 / - CHEB/ -6.253e-02 1.410e-01 -9.529e-03 -2.839e-04 / - CHEB/ -5.694e-02 7.346e-02 -3.558e-03 -3.311e-03 / - -! Reaction index: Chemkin #1448; RMG #48157 -! PDep reaction: PDepNetwork #510 -! Flux pairs: C8H10O(8231), C8H10O(4557); -C8H10O(8231)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.106e+01 3.544e+00 -1.368e-01 -7.680e-02 / - CHEB/ 1.442e+01 1.229e-01 1.536e-01 7.311e-03 / - CHEB/ -3.091e-01 -8.712e-03 -5.598e-03 2.819e-02 / - CHEB/ -2.524e-01 8.771e-02 -1.706e-02 2.025e-02 / - CHEB/ -1.859e-01 7.979e-02 -9.474e-04 1.042e-02 / - CHEB/ -9.562e-02 2.983e-02 1.307e-03 1.201e-03 / - -! Reaction index: Chemkin #1449; RMG #67539 -! PDep reaction: PDepNetwork #909 -! Flux pairs: C8H10O(1890), C8H10O(4557); -C8H10O(1890)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.472e+01 3.192e-01 -2.360e-01 -3.725e-02 / - CHEB/ 1.590e+01 1.089e+00 -3.080e-02 3.698e-02 / - CHEB/ -8.355e-01 4.342e-01 -2.092e-02 -1.098e-02 / - CHEB/ -5.586e-01 1.669e-01 5.095e-02 -1.516e-02 / - CHEB/ -2.245e-01 4.678e-02 4.025e-02 -8.969e-04 / - CHEB/ -8.969e-02 1.833e-02 2.487e-03 2.616e-03 / - -! Reaction index: Chemkin #1450; RMG #74549 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(8231); C6H6O(1445), C8H10O(8231); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.130e+01 -3.045e-01 -6.820e-01 -1.036e-01 / - CHEB/ 2.008e+01 1.643e+00 3.104e-01 -3.723e-02 / - CHEB/ -7.617e-01 1.551e-01 1.220e-01 3.478e-02 / - CHEB/ -5.655e-01 -5.481e-03 2.082e-02 3.113e-02 / - CHEB/ -2.434e-01 6.696e-02 7.716e-03 2.905e-03 / - CHEB/ -7.631e-02 5.918e-02 1.444e-02 -2.857e-03 / - -! Reaction index: Chemkin #1451; RMG #74550 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(8367); C6H6O(1445), C8H10O(8367); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.977e+01 -1.934e+00 -8.043e-01 -6.820e-02 / - CHEB/ 1.990e+01 2.064e+00 2.037e-01 -2.579e-02 / - CHEB/ -1.064e+00 3.108e-01 1.130e-01 1.619e-02 / - CHEB/ -6.057e-01 6.828e-02 2.583e-02 1.700e-02 / - CHEB/ -2.163e-01 1.232e-01 4.944e-03 -1.361e-03 / - CHEB/ -8.101e-02 9.158e-02 1.193e-02 -4.118e-03 / - -! Reaction index: Chemkin #1452; RMG #74715 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(8231); -C8H10O(1374)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.845e+01 1.576e+00 -5.617e-01 -3.241e-02 / - CHEB/ 2.506e+01 8.923e-01 1.269e-01 -5.374e-02 / - CHEB/ -5.127e-01 1.987e-01 3.026e-02 6.033e-03 / - CHEB/ -4.289e-01 1.186e-01 1.214e-02 1.871e-02 / - CHEB/ -2.916e-01 1.036e-01 1.205e-02 2.000e-03 / - CHEB/ -1.607e-01 5.203e-02 1.199e-02 -3.834e-03 / - -! Reaction index: Chemkin #1453; RMG #74716 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(8367); -C8H10O(1374)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.693e+01 -9.954e-02 -6.743e-01 2.654e-03 / - CHEB/ 2.496e+01 1.271e+00 2.759e-02 -3.896e-02 / - CHEB/ -7.642e-01 3.320e-01 2.409e-02 -7.843e-03 / - CHEB/ -4.507e-01 1.671e-01 1.848e-02 9.022e-03 / - CHEB/ -2.529e-01 1.395e-01 7.686e-03 5.592e-04 / - CHEB/ -1.549e-01 7.533e-02 7.083e-03 -3.816e-03 / - -! Reaction index: Chemkin #1454; RMG #74881 -! PDep reaction: PDepNetwork #492 -! Flux pairs: C8H10O(8037), C8H10O(8231); -C8H10O(8037)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.427e+00 2.482e+00 -3.968e-02 -1.411e-01 / - CHEB/ 1.399e+01 1.966e-01 1.390e-01 7.886e-02 / - CHEB/ -4.693e-01 1.659e-01 -6.786e-02 7.506e-03 / - CHEB/ -4.648e-01 1.963e-01 4.208e-03 -2.672e-03 / - CHEB/ -3.138e-01 8.504e-02 3.109e-02 9.813e-03 / - CHEB/ -1.403e-01 8.515e-03 9.968e-03 6.148e-03 / - -! Reaction index: Chemkin #1455; RMG #74882 -! PDep reaction: PDepNetwork #492 -! Flux pairs: C8H10O(8037), C8H10O(8367); -C8H10O(8037)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.279e+00 6.755e-01 -1.144e-01 -1.104e-01 / - CHEB/ 1.422e+01 4.787e-01 3.101e-02 1.106e-01 / - CHEB/ -6.184e-01 3.087e-01 -1.095e-01 5.813e-03 / - CHEB/ -4.525e-01 2.557e-01 -3.366e-03 -1.098e-02 / - CHEB/ -2.551e-01 1.145e-01 2.693e-02 6.639e-03 / - CHEB/ -1.235e-01 2.772e-02 5.250e-03 5.208e-03 / - -! Reaction index: Chemkin #1456; RMG #75055 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(8231); -C8H10O(1884)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.495e+00 2.537e+00 -3.503e-01 -6.726e-02 / - CHEB/ -4.803e-01 7.922e-01 1.245e-01 -9.371e-03 / - CHEB/ -4.518e-01 1.520e-01 1.077e-02 3.824e-03 / - CHEB/ -4.167e-01 9.201e-02 2.492e-02 2.045e-02 / - CHEB/ -2.640e-01 6.476e-02 2.382e-02 8.358e-03 / - CHEB/ -1.308e-01 2.282e-02 1.306e-02 -1.113e-03 / - -! Reaction index: Chemkin #1457; RMG #75056 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(8367); -C8H10O(1884)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.936e+00 8.623e-01 -4.610e-01 -3.647e-02 / - CHEB/ -5.374e-01 1.203e+00 1.041e-02 4.210e-03 / - CHEB/ -7.178e-01 3.251e-01 -8.752e-03 -1.212e-02 / - CHEB/ -4.568e-01 1.660e-01 2.801e-02 6.748e-03 / - CHEB/ -2.342e-01 1.113e-01 2.115e-02 3.900e-03 / - CHEB/ -1.284e-01 5.010e-02 9.872e-03 -2.054e-03 / - -! Reaction index: Chemkin #1458; RMG #75819 -! PDep reaction: PDepNetwork #909 -! Flux pairs: C8H10O(1890), C8H10O(8367); -C8H10O(1890)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.608e+00 -2.018e+00 -4.150e-01 -9.037e-02 / - CHEB/ 1.626e+01 1.214e+00 3.535e-02 6.207e-02 / - CHEB/ -8.637e-01 3.597e-01 -5.151e-02 -3.091e-03 / - CHEB/ -5.577e-01 1.722e-01 4.565e-02 -1.440e-02 / - CHEB/ -2.137e-01 7.300e-02 4.838e-02 2.119e-03 / - CHEB/ -8.898e-02 2.915e-02 5.970e-03 4.484e-03 / - -! Reaction index: Chemkin #1459; RMG #75526 -! PDep reaction: PDepNetwork #510 -! Flux pairs: C8H10O(8231), C8H10O(1890); -C8H10O(8231)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.585e+00 -2.326e-01 -3.415e-01 -1.209e-01 / - CHEB/ 1.530e+01 9.370e-01 1.365e-01 3.002e-02 / - CHEB/ -7.990e-01 2.507e-01 -1.971e-02 -3.488e-03 / - CHEB/ -5.731e-01 1.413e-01 5.061e-02 -1.027e-02 / - CHEB/ -2.674e-01 5.341e-02 5.741e-02 1.927e-03 / - CHEB/ -1.080e-01 8.401e-03 1.610e-02 4.023e-03 / - -! Reaction index: Chemkin #1460; RMG #76103 -! PDep reaction: PDepNetwork #319 -! Flux pairs: C6H6O(1445), C6H7O(1325); hydroperoxyl(17), O2(16); -hydroperoxyl(17)+C6H6O(1445)(+M)<=>O2(16)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.679e-02 -9.010e-01 -2.537e-01 2.675e-03 / - CHEB/ 8.354e+00 6.433e-01 6.980e-02 -6.218e-02 / - CHEB/ 3.388e-01 9.689e-02 8.207e-02 1.022e-02 / - CHEB/ 5.659e-02 5.128e-02 2.868e-02 1.180e-02 / - CHEB/ 2.200e-02 3.933e-02 1.452e-02 3.083e-03 / - CHEB/ -1.077e-03 6.129e-03 7.003e-03 3.136e-03 / - -! Reaction index: Chemkin #1461; RMG #76192 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+2BF_radical_3(8)<=>P1_44(41)+C8H10O(1422) 2.300000e+13 -0.320 0.000 - -! Reaction index: Chemkin #1462; RMG #76193 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); R1_44(40), P1_44(41); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 -! Multiplied by reaction path degeneracy 2.0 -R1_44(40)+2BF_radical_2(6)<=>P1_44(41)+C8H10O(1422) 2.300000e+13 -0.320 0.000 - -! Reaction index: Chemkin #1463; RMG #26390 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_2(6), 2BF(1); -! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -! Euclidian distance = 0 -! family: H_Abstraction -C5H6O3(1629)+2BF_radical_2(6)<=>C5H5O3(1620)+2BF(1) 6.648107e-06 4.906 -2.464 - -! Reaction index: Chemkin #1464; RMG #26391 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_1(4), 2BF(1); -! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -! Euclidian distance = 0 -! family: H_Abstraction -C5H6O3(1629)+2BF_radical_1(4)<=>C5H5O3(1620)+2BF(1) 6.648107e-06 4.906 -2.464 - -! Reaction index: Chemkin #1465; RMG #26392 -! Template reaction: H_Abstraction -! Flux pairs: C5H5O3(1620), C5H6O3(1629); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;OOC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C5H5O3(1620)+2BF(1)<=>C5H6O3(1629)+2BF_radical_3(8) 1.482000e-02 4.313 8.016 - -! Reaction index: Chemkin #1466; RMG #26393 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_0(2), 2BF(1); -! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -7.3 to -7.3 kJ/mol. -C5H6O3(1629)+2BF_radical_0(2)<=>C5H5O3(1620)+2BF(1) 6.391396e-04 4.352 -1.737 - -! Reaction index: Chemkin #1467; RMG #26394 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(10), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -C5H6O3(1629)+C8H11O(10)<=>C5H5O3(1620)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1468; RMG #26395 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(12), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -C5H6O3(1629)+C8H11O(12)<=>C5H5O3(1620)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1469; RMG #26396 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(14), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! family: H_Abstraction -C5H6O3(1629)+C8H11O(14)<=>C5H5O3(1620)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1470; RMG #48470 -! PDep reaction: PDepNetwork #58 -! Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1629)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.432e-01 -1.671e-03 -1.162e-03 -6.519e-04 / - CHEB/ 1.125e+01 -1.172e-03 -8.143e-04 -4.562e-04 / - CHEB/ -1.525e+00 1.239e-03 8.623e-04 4.842e-04 / - CHEB/ -3.524e-01 4.713e-04 3.278e-04 1.839e-04 / - CHEB/ -9.023e-02 -7.454e-04 -5.176e-04 -2.894e-04 / - CHEB/ -7.422e-02 -4.111e-04 -2.849e-04 -1.586e-04 / -DUPLICATE - -! Reaction index: Chemkin #1471; RMG #61123 -! PDep reaction: PDepNetwork #67 -! Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1629)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.109e+01 -2.577e-01 -1.456e-01 -5.226e-02 / - CHEB/ 1.432e+01 1.955e-01 1.039e-01 3.081e-02 / - CHEB/ 1.831e-01 5.954e-02 3.518e-02 1.396e-02 / - CHEB/ 2.135e-02 -1.138e-03 2.225e-03 3.501e-03 / - CHEB/ -9.441e-03 -7.686e-03 -3.570e-03 -4.431e-04 / - CHEB/ -6.747e-03 -4.070e-03 -2.470e-03 -9.766e-04 / -DUPLICATE - -! Reaction index: Chemkin #1472; RMG #61223 -! PDep reaction: PDepNetwork #57 -! Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1629)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.182e+01 3.219e-01 -6.425e-02 6.063e-03 / - CHEB/ -7.511e-01 5.333e-01 -9.311e-02 5.518e-03 / - CHEB/ -4.954e-01 2.962e-01 -2.700e-02 -2.816e-03 / - CHEB/ -2.702e-01 9.012e-02 1.425e-02 -2.434e-03 / - CHEB/ -1.219e-01 -1.201e-02 1.950e-02 2.361e-03 / - CHEB/ -4.925e-02 -3.082e-02 9.138e-03 4.296e-03 / -DUPLICATE - -! Reaction index: Chemkin #1473; RMG #76324 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1620); -C5H6O3(1629)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.597e+01 1.956e+00 -2.816e-02 -1.335e-02 / - CHEB/ 2.632e+01 4.461e-02 2.783e-02 1.249e-02 / - CHEB/ -9.228e-01 9.713e-03 7.222e-03 4.435e-03 / - CHEB/ -2.058e-01 -7.636e-03 -5.092e-03 -2.599e-03 / - CHEB/ 2.841e-02 -7.136e-03 -4.666e-03 -2.319e-03 / - CHEB/ 2.636e-02 3.330e-03 2.016e-03 8.330e-04 / - -! Reaction index: Chemkin #1474; RMG #10020 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_2(6); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_2(6) 2.163867e-03 4.290 7.536 - -! Reaction index: Chemkin #1475; RMG #10021 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_1(4); -! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_1(4) 2.163867e-03 4.290 7.536 - -! Reaction index: Chemkin #1476; RMG #10022 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_3(8) 1.806000e-03 4.340 3.500 - -! Reaction index: Chemkin #1477; RMG #10023 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_0(2); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C6H7O(1325)+2BF(1)<=>C6H8O(1809)+2BF_radical_0(2) 1.630301e-04 4.810 8.490 - -! Reaction index: Chemkin #1478; RMG #10024 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(10), 2BF(1); -! Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C6H8O(1809)+C8H11O(10)<=>C6H7O(1325)+2BF(1) 9.810000e-03 4.340 11.000 - -! Reaction index: Chemkin #1479; RMG #10025 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(12), 2BF(1); -! Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C6H8O(1809)+C8H11O(12)<=>C6H7O(1325)+2BF(1) 9.810000e-03 4.340 11.000 - -! Reaction index: Chemkin #1480; RMG #10026 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(14), 2BF(1); -! Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -C6H8O(1809)+C8H11O(14)<=>C6H7O(1325)+2BF(1) 1.764908e-03 4.576 5.693 - -! Reaction index: Chemkin #1481; RMG #11235 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_2(6), 2BF(1); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1809)+2BF_radical_2(6)<=>C6H7O(1786)+2BF(1) 1.706000e-03 4.340 3.100 - -! Reaction index: Chemkin #1482; RMG #11236 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_1(4), 2BF(1); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1809)+2BF_radical_1(4)<=>C6H7O(1786)+2BF(1) 1.706000e-03 4.340 3.100 - -! Reaction index: Chemkin #1483; RMG #11237 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H7O(1786)+2BF(1)<=>C6H8O(1809)+2BF_radical_3(8) 4.580000e-03 4.340 11.700 - -! Reaction index: Chemkin #1484; RMG #11238 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_0(2), 2BF(1); -! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1809)+2BF_radical_0(2)<=>C6H7O(1786)+2BF(1) 1.806000e-03 4.340 3.500 - -! Reaction index: Chemkin #1485; RMG #11239 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(10); -! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from 152.4 to 152.6 kJ/mol to match endothermicity of reaction. -C6H7O(1786)+2BF(1)<=>C6H8O(1809)+C8H11O(10) 1.770000e-02 4.340 36.476 - -! Reaction index: Chemkin #1486; RMG #11240 -! Template reaction: H_Abstraction -! Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(12); -! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs -! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] -! Euclidian distance = 0 -! family: H_Abstraction -C6H7O(1786)+2BF(1)<=>C6H8O(1809)+C8H11O(12) 1.770000e-02 4.340 36.548 - -! Reaction index: Chemkin #1487; RMG #11241 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1809), C6H7O(1786); C8H11O(14), 2BF(1); -! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1809)+C8H11O(14)<=>C6H7O(1786)+2BF(1) 6.908408e-03 4.340 -0.244 - -! Reaction index: Chemkin #1488; RMG #25006 -! PDep reaction: PDepNetwork #268 -! Flux pairs: C6H6O(1445), C6H8O(1809); C2H4(103), hcch(101); -C2H4(103)+C6H6O(1445)(+M)<=>hcch(101)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.793e+01 -5.050e-09 -3.523e-09 -1.989e-09 / - CHEB/ 2.823e+01 4.048e-09 2.825e-09 1.595e-09 / - CHEB/ 8.552e-01 -1.885e-10 -1.315e-10 -7.426e-11 / - CHEB/ 1.686e-01 -2.585e-11 -1.803e-11 -1.017e-11 / - CHEB/ 2.199e-02 7.164e-12 4.996e-12 2.816e-12 / - CHEB/ 2.103e-03 -5.207e-13 -3.575e-13 -1.887e-13 / - -! Reaction index: Chemkin #1489; RMG #41687 -! PDep reaction: PDepNetwork #229 -! Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.610e+00 -1.069e-01 -5.822e-02 -1.983e-02 / - CHEB/ 5.693e+00 -4.351e-02 -2.335e-02 -7.565e-03 / - CHEB/ -1.589e+00 1.225e-01 6.214e-02 1.697e-02 / - CHEB/ -4.417e-01 4.498e-02 2.048e-02 3.433e-03 / - CHEB/ -1.606e-01 -3.961e-02 -1.672e-02 -1.489e-03 / - CHEB/ -9.990e-02 -1.342e-02 -2.665e-03 2.758e-03 / -DUPLICATE - -! Reaction index: Chemkin #1490; RMG #43480 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.296e+01 3.083e-01 -9.131e-02 1.549e-02 / - CHEB/ -4.423e-01 4.259e-01 -8.728e-02 -4.540e-03 / - CHEB/ -2.278e-01 2.235e-01 -1.647e-02 -1.375e-02 / - CHEB/ -1.203e-01 1.127e-01 1.997e-03 -6.340e-03 / - CHEB/ -7.087e-02 6.642e-02 4.876e-04 -1.263e-03 / - CHEB/ -4.345e-02 3.947e-02 1.172e-03 -1.452e-03 / -DUPLICATE - -! Reaction index: Chemkin #1491; RMG #46003 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(1809); -C6H8O(4572)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.486e+00 3.168e+00 -3.814e-01 -8.061e-02 / - CHEB/ 8.841e+00 3.093e-01 9.918e-02 -1.031e-02 / - CHEB/ -2.974e+00 2.185e-01 9.871e-02 1.723e-02 / - CHEB/ -7.453e-01 -1.705e-01 -6.139e-02 5.469e-04 / - CHEB/ -2.440e-01 -7.578e-02 -2.911e-02 -5.070e-04 / - CHEB/ -1.070e-01 7.151e-02 2.537e-02 -1.904e-03 / - -! Reaction index: Chemkin #1492; RMG #46034 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(1809); -C6H8O(5069)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.175e+01 3.112e+00 -4.060e-01 -8.453e-02 / - CHEB/ 1.364e+01 2.509e-01 7.320e-02 -1.449e-02 / - CHEB/ -2.521e+00 2.105e-01 9.509e-02 1.655e-02 / - CHEB/ -6.371e-01 -1.703e-01 -6.073e-02 7.230e-04 / - CHEB/ -2.870e-01 -7.431e-02 -2.677e-02 7.966e-04 / - CHEB/ -1.626e-01 7.915e-02 2.932e-02 -9.548e-04 / - -! Reaction index: Chemkin #1493; RMG #46065 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(1809); -C6H8O(4568)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.145e+01 3.113e+00 -4.054e-01 -8.445e-02 / - CHEB/ 1.333e+01 2.522e-01 7.376e-02 -1.441e-02 / - CHEB/ -2.510e+00 2.107e-01 9.515e-02 1.656e-02 / - CHEB/ -6.583e-01 -1.703e-01 -6.076e-02 7.134e-04 / - CHEB/ -2.916e-01 -7.435e-02 -2.683e-02 7.633e-04 / - CHEB/ -1.569e-01 7.900e-02 2.923e-02 -9.781e-04 / - -! Reaction index: Chemkin #1494; RMG #46096 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), C6H8O(1809); -C6H8O(3458)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.194e+01 3.056e+00 -4.304e-01 -8.816e-02 / - CHEB/ 2.287e+01 1.887e-01 4.629e-02 -1.830e-02 / - CHEB/ -2.745e+00 1.997e-01 9.091e-02 1.628e-02 / - CHEB/ -5.263e-01 -1.697e-01 -5.925e-02 1.477e-03 / - CHEB/ -1.121e-01 -7.248e-02 -2.373e-02 2.603e-03 / - CHEB/ -7.804e-02 8.494e-02 3.290e-02 2.959e-04 / - -! Reaction index: Chemkin #1495; RMG #46127 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(1809); -C6H8O(5080)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.231e+01 3.047e+00 -4.454e-01 -1.016e-01 / - CHEB/ 1.389e+01 1.970e-01 4.520e-02 -2.262e-02 / - CHEB/ -2.588e+00 1.699e-01 7.284e-02 8.882e-03 / - CHEB/ -6.519e-01 -1.876e-01 -6.987e-02 -2.230e-03 / - CHEB/ -2.876e-01 -7.373e-02 -2.595e-02 1.386e-03 / - CHEB/ -1.716e-01 8.729e-02 3.387e-02 5.533e-04 / - -! Reaction index: Chemkin #1496; RMG #76922 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), C6H8O(4569); -C6H8O(1809)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.639e+01 -1.556e+00 1.123e-02 -5.798e-02 / - CHEB/ 2.249e+01 1.995e+00 -2.526e-01 -8.312e-02 / - CHEB/ -1.267e+00 -4.578e-01 3.744e-02 1.683e-01 / - CHEB/ -7.759e-01 7.841e-03 6.915e-02 -2.515e-02 / - CHEB/ -2.714e-01 -4.761e-02 -1.470e-01 -7.840e-03 / - CHEB/ -9.866e-02 -2.689e-02 -6.071e-02 9.770e-03 / - -! Reaction index: Chemkin #1497; RMG #46219 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(1809); -C6H8O(3457)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.510e+01 3.199e+00 -3.566e-01 -6.570e-02 / - CHEB/ 2.113e+01 1.743e-01 3.700e-02 -2.408e-02 / - CHEB/ -2.315e+00 1.736e-01 9.766e-02 2.987e-02 / - CHEB/ -6.007e-01 3.123e-03 2.157e-02 1.757e-02 / - CHEB/ -2.159e-01 -3.158e-02 -1.686e-02 -3.047e-03 / - CHEB/ -1.474e-01 6.412e-05 1.823e-03 1.728e-03 / - -! Reaction index: Chemkin #1498; RMG #76455 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1786); -C6H8O(4572)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.121e+01 1.353e+00 -2.963e-01 -6.280e-02 / - CHEB/ 1.098e+01 4.517e-01 1.708e-01 7.712e-03 / - CHEB/ -2.712e+00 2.031e-01 9.763e-02 2.157e-02 / - CHEB/ -1.013e+00 -1.622e-01 -5.694e-02 2.828e-03 / - CHEB/ -4.040e-01 -5.559e-02 -2.565e-02 -3.495e-03 / - CHEB/ -1.124e-01 5.057e-02 1.614e-02 -3.108e-03 / - -! Reaction index: Chemkin #1499; RMG #76456 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1325); -C6H8O(4572)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.434e+01 1.535e+00 -2.156e-01 -4.801e-02 / - CHEB/ 1.299e+01 3.979e-01 1.580e-01 1.337e-02 / - CHEB/ -2.360e+00 1.032e-01 5.809e-02 1.888e-02 / - CHEB/ -1.164e+00 -1.111e-01 -3.892e-02 2.533e-03 / - CHEB/ -4.939e-01 -1.914e-02 -1.406e-02 -5.309e-03 / - CHEB/ -1.343e-01 3.197e-02 1.210e-02 -4.061e-04 / - -! Reaction index: Chemkin #1500; RMG #76485 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1786); -C6H8O(5069)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.659e+01 1.312e+00 -3.161e-01 -6.779e-02 / - CHEB/ 1.561e+01 4.256e-01 1.557e-01 2.449e-03 / - CHEB/ -2.331e+00 2.099e-01 9.884e-02 2.035e-02 / - CHEB/ -9.109e-01 -1.667e-01 -5.897e-02 2.315e-03 / - CHEB/ -4.248e-01 -6.309e-02 -2.796e-02 -3.166e-03 / - CHEB/ -1.410e-01 5.306e-02 1.698e-02 -3.209e-03 / - -! Reaction index: Chemkin #1501; RMG #76486 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1325); -C6H8O(5069)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.981e+01 1.502e+00 -2.316e-01 -5.217e-02 / - CHEB/ 1.754e+01 3.950e-01 1.537e-01 1.009e-02 / - CHEB/ -2.002e+00 1.156e-01 6.274e-02 1.884e-02 / - CHEB/ -1.075e+00 -1.165e-01 -4.063e-02 2.733e-03 / - CHEB/ -5.197e-01 -2.506e-02 -1.636e-02 -5.372e-03 / - CHEB/ -1.608e-01 3.290e-02 1.192e-02 -9.271e-04 / - -! Reaction index: Chemkin #1502; RMG #76515 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1786); -C6H8O(4568)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.629e+01 1.313e+00 -3.157e-01 -6.768e-02 / - CHEB/ 1.531e+01 4.261e-01 1.561e-01 2.557e-03 / - CHEB/ -2.318e+00 2.097e-01 9.882e-02 2.037e-02 / - CHEB/ -9.321e-01 -1.666e-01 -5.893e-02 2.326e-03 / - CHEB/ -4.299e-01 -6.294e-02 -2.792e-02 -3.174e-03 / - CHEB/ -1.359e-01 5.299e-02 1.695e-02 -3.209e-03 / - -! Reaction index: Chemkin #1503; RMG #76516 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1325); -C6H8O(4568)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.951e+01 1.503e+00 -2.312e-01 -5.208e-02 / - CHEB/ 1.723e+01 3.951e-01 1.538e-01 1.016e-02 / - CHEB/ -1.989e+00 1.153e-01 6.264e-02 1.884e-02 / - CHEB/ -1.096e+00 -1.164e-01 -4.059e-02 2.730e-03 / - CHEB/ -5.248e-01 -2.493e-02 -1.631e-02 -5.371e-03 / - CHEB/ -1.558e-01 3.288e-02 1.193e-02 -9.157e-04 / - -! Reaction index: Chemkin #1504; RMG #76545 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1786); -C6H8O(3458)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.691e+01 1.268e+00 -3.371e-01 -7.283e-02 / - CHEB/ 2.467e+01 3.909e-01 1.371e-01 -3.235e-03 / - CHEB/ -2.622e+00 2.112e-01 9.763e-02 1.872e-02 / - CHEB/ -7.991e-01 -1.711e-01 -6.108e-02 1.684e-03 / - CHEB/ -2.215e-01 -6.875e-02 -2.944e-02 -2.730e-03 / - CHEB/ -2.831e-02 5.716e-02 1.873e-02 -3.027e-03 / - -! Reaction index: Chemkin #1505; RMG #76546 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1325); -C6H8O(3458)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.021e+01 1.469e+00 -2.481e-01 -5.653e-02 / - CHEB/ 2.650e+01 3.865e-01 1.466e-01 6.134e-03 / - CHEB/ -2.325e+00 1.251e-01 6.581e-02 1.828e-02 / - CHEB/ -9.756e-01 -1.219e-01 -4.253e-02 2.715e-03 / - CHEB/ -3.172e-01 -3.094e-02 -1.858e-02 -5.400e-03 / - CHEB/ -4.018e-02 3.391e-02 1.184e-02 -1.389e-03 / - -! Reaction index: Chemkin #1506; RMG #76575 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1786); -C6H8O(5080)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.717e+01 1.263e+00 -3.466e-01 -8.192e-02 / - CHEB/ 1.583e+01 3.991e-01 1.417e-01 -1.620e-03 / - CHEB/ -2.421e+00 1.857e-01 8.467e-02 1.477e-02 / - CHEB/ -9.359e-01 -1.779e-01 -6.532e-02 4.674e-05 / - CHEB/ -4.275e-01 -6.429e-02 -2.833e-02 -3.032e-03 / - CHEB/ -1.486e-01 5.588e-02 1.850e-02 -2.732e-03 / - -! Reaction index: Chemkin #1507; RMG #76576 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1325); -C6H8O(5080)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.042e+01 1.464e+00 -2.561e-01 -6.425e-02 / - CHEB/ 1.771e+01 3.832e-01 1.470e-01 7.905e-03 / - CHEB/ -2.121e+00 1.006e-01 5.322e-02 1.444e-02 / - CHEB/ -1.115e+00 -1.230e-01 -4.448e-02 1.184e-03 / - CHEB/ -5.284e-01 -2.567e-02 -1.649e-02 -5.210e-03 / - CHEB/ -1.689e-01 3.395e-02 1.256e-02 -6.346e-04 / - -! Reaction index: Chemkin #1508; RMG #76605 -! PDep reaction: PDepNetwork #419 -! Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1786); -C6H8O(4569)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.168e+01 1.252e+00 -3.418e-01 -7.112e-02 / - CHEB/ 2.742e+01 3.656e-01 1.296e-01 -8.579e-04 / - CHEB/ -3.398e+00 1.806e-01 8.457e-02 1.723e-02 / - CHEB/ -1.087e+00 -2.216e-01 -8.692e-02 -5.743e-03 / - CHEB/ -2.157e-01 -1.260e-01 -6.076e-02 -1.358e-02 / - CHEB/ 7.946e-02 2.473e-02 -8.084e-04 -1.124e-02 / - -! Reaction index: Chemkin #1509; RMG #76606 -! PDep reaction: PDepNetwork #419 -! Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1325); -C6H8O(4569)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.502e+01 1.466e+00 -2.474e-01 -5.457e-02 / - CHEB/ 2.921e+01 3.948e-01 1.526e-01 9.795e-03 / - CHEB/ -3.130e+00 1.248e-01 6.546e-02 1.820e-02 / - CHEB/ -1.303e+00 -1.505e-01 -5.904e-02 -3.612e-03 / - CHEB/ -3.539e-01 -7.347e-02 -4.336e-02 -1.518e-02 / - CHEB/ 4.159e-02 4.844e-03 -5.934e-03 -9.054e-03 / - -! Reaction index: Chemkin #1510; RMG #76635 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1786); -C6H8O(3457)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.018e+01 1.357e+00 -2.882e-01 -5.498e-02 / - CHEB/ 2.298e+01 3.689e-01 1.239e-01 -8.533e-03 / - CHEB/ -1.822e+00 2.196e-01 1.148e-01 3.176e-02 / - CHEB/ -5.618e-01 -1.759e-02 1.123e-02 1.656e-02 / - CHEB/ -2.337e-01 -3.511e-02 -2.011e-02 -4.470e-03 / - CHEB/ -1.281e-01 -1.249e-03 -4.395e-04 1.021e-04 / - -! Reaction index: Chemkin #1511; RMG #76636 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1325); -C6H8O(3457)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.371e+01 1.511e+00 -2.199e-01 -4.257e-02 / - CHEB/ 2.481e+01 3.979e-01 1.496e-01 5.271e-03 / - CHEB/ -1.161e+00 1.329e-01 7.470e-02 2.409e-02 / - CHEB/ -4.807e-01 -5.888e-02 -1.017e-02 1.144e-02 / - CHEB/ -2.487e-01 -1.816e-02 -1.425e-02 -5.301e-03 / - CHEB/ -1.209e-01 5.287e-03 1.738e-04 -2.156e-03 / - -! Reaction index: Chemkin #1512; RMG #76694 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C5H5O3(1620), C5H6O3(1629); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -C5H5O3(1620)+PB8(20)<=>C5H6O3(1629)+2BF(1) 1.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1513; RMG #76699 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C5H5O3(1620), C5H6O3(1629); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1620)+PB9(21)<=>C5H6O3(1629)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1514; RMG #76704 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C5H5O3(1620), C5H6O3(1629); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1620)+PB10(22)<=>C5H6O3(1629)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1515; RMG #76709 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1620), C5H6O3(1629); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1620)+C8H13O(1335)<=>C5H6O3(1629)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1516; RMG #76742 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C6H7O(1786)+PB8(20)<=>C6H8O(1809)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #1517; RMG #76743 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -C6H7O(1325)+PB8(20)<=>C6H8O(1809)+2BF(1) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #1518; RMG #76747 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+PB9(21)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1519; RMG #76748 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+PB9(21)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1520; RMG #76752 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+PB10(22)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1521; RMG #76753 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+PB10(22)<=>C6H8O(1809)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1522; RMG #76757 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+C8H13O(1335)<=>C6H8O(1809)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1523; RMG #76758 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+C8H13O(1335)<=>C6H8O(1809)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1524; RMG #76762 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1620), C5H6O3(1629); -! From training reaction 244 used for Orad_O_H;OOC -! Exact match found for rate rule [Orad_O_H;OOC] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -8.2 to -8.2 kJ/mol. -hydroperoxyl(17)+C5H5O3(1620)<=>O2(16)+C5H6O3(1629) 1.200000e+11 0.000 -1.950 - -! Reaction index: Chemkin #1525; RMG #76773 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1809); -! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C6H7O(1786)<=>O2(16)+C6H8O(1809) 5.689542e-02 4.126 21.217 - -! Reaction index: Chemkin #1526; RMG #76774 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1325), C6H8O(1809); -! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C6H7O(1325)<=>O2(16)+C6H8O(1809) 3.062323e+00 3.295 9.354 - -! Reaction index: Chemkin #1527; RMG #76849 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H8O(1809); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C6H7O(1786)<=>C2H4(103)+C6H8O(1809) 2.330481e+15 -0.900 0.227 - -! Reaction index: Chemkin #1528; RMG #76850 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C6H7O(1325)<=>C2H4(103)+C6H8O(1809) 6.870000e+13 -0.350 0.000 - -! Reaction index: Chemkin #1529; RMG #76858 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1786); -C6H8O(1809)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.023e+01 4.570e-01 -2.106e-01 4.852e-03 / - CHEB/ 2.549e+01 6.113e-01 -5.951e-02 -1.708e-02 / - CHEB/ -2.640e-01 2.241e-01 1.358e-02 -1.177e-02 / - CHEB/ -1.524e-01 7.309e-02 2.853e-02 -3.039e-03 / - CHEB/ -8.376e-02 3.375e-02 2.053e-02 9.684e-05 / - CHEB/ -5.175e-02 2.474e-02 1.094e-02 -1.990e-04 / - -! Reaction index: Chemkin #1530; RMG #76859 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1325); -C6H8O(1809)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.776e+01 1.206e+00 -2.634e-01 -1.570e-02 / - CHEB/ 3.148e+01 3.931e-01 6.822e-02 -3.420e-02 / - CHEB/ -1.283e-01 1.377e-01 3.174e-02 -8.042e-03 / - CHEB/ -4.971e-02 1.106e-02 2.211e-02 1.729e-03 / - CHEB/ -3.229e-02 6.261e-03 6.255e-03 2.654e-03 / - CHEB/ -3.658e-02 1.924e-02 5.449e-04 -6.655e-04 / - -! Reaction index: Chemkin #1531; RMG #76923 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), C6H8O(7508); -C6H8O(1809)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.728e+01 2.253e+00 9.020e-02 -2.098e-02 / - CHEB/ 2.670e+01 1.773e+00 -4.275e-01 -9.639e-02 / - CHEB/ -1.605e+00 -3.853e-01 2.056e-01 1.133e-01 / - CHEB/ -5.763e-01 7.307e-02 5.832e-02 -6.910e-02 / - CHEB/ -1.494e-01 2.172e-02 -6.354e-02 7.295e-03 / - CHEB/ -6.466e-02 7.983e-03 5.111e-03 1.787e-02 / - -! Reaction index: Chemkin #1532; RMG #76924 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), C5H5O(1347); -C6H8O(1809)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.064e+01 1.540e+00 -2.109e-01 -4.545e-02 / - CHEB/ 3.423e+01 9.985e-02 3.054e-02 -6.208e-03 / - CHEB/ -7.248e-02 1.392e-01 4.642e-02 -3.123e-03 / - CHEB/ -1.097e-02 1.133e-02 5.095e-03 2.213e-04 / - CHEB/ -2.716e-02 5.728e-03 5.032e-03 1.232e-03 / - CHEB/ -2.888e-02 6.042e-03 3.444e-03 1.451e-03 / - -! Reaction index: Chemkin #1533; RMG #77250 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1777); -C6H8O(1809)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.493e+01 4.956e-01 -3.659e-01 -3.917e-02 / - CHEB/ 2.809e+01 6.674e-01 4.934e-03 -1.209e-02 / - CHEB/ -3.869e-01 8.283e-02 2.355e-02 -8.314e-03 / - CHEB/ -2.353e-01 -3.143e-02 1.926e-02 3.401e-03 / - CHEB/ -1.557e-01 -1.271e-02 6.041e-03 5.522e-03 / - CHEB/ -1.071e-01 9.253e-03 8.487e-04 1.930e-03 / - -! Reaction index: Chemkin #1534; RMG #79226 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(1809); -C6H8O(5930)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.409e+00 5.702e-02 -1.965e-01 -4.434e-02 / - CHEB/ 1.090e+01 6.049e-01 -2.887e-02 3.133e-02 / - CHEB/ -2.640e-01 2.363e-01 -6.265e-02 -4.439e-03 / - CHEB/ -1.751e-01 1.143e-01 -1.236e-03 -7.590e-03 / - CHEB/ -8.842e-02 4.342e-02 2.027e-02 4.747e-04 / - CHEB/ -4.717e-02 1.160e-02 1.125e-02 2.968e-03 / - -! Reaction index: Chemkin #1535; RMG #11221 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_2(6), 2BF(1); -! Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+2BF_radical_2(6)<=>C6H7O(1786)+2BF(1) 1.138786e-03 4.340 2.038 - -! Reaction index: Chemkin #1536; RMG #11222 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_1(4), 2BF(1); -! Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+2BF_radical_1(4)<=>C6H7O(1786)+2BF(1) 1.138786e-03 4.340 2.038 - -! Reaction index: Chemkin #1537; RMG #11223 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_3(8), 2BF(1); -! Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+2BF_radical_3(8)<=>C6H7O(1786)+2BF(1) 2.542078e-03 4.340 10.278 - -! Reaction index: Chemkin #1538; RMG #11224 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_0(2), 2BF(1); -! Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+2BF_radical_0(2)<=>C6H7O(1786)+2BF(1) 7.606867e-04 4.330 3.087 - -! Reaction index: Chemkin #1539; RMG #11225 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(10), 2BF(1); -! Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+C8H11O(10)<=>C6H7O(1786)+2BF(1) 4.837004e-03 4.340 6.200 - -! Reaction index: Chemkin #1540; RMG #11226 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(12), 2BF(1); -! Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] -! Euclidian distance = 1.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+C8H11O(12)<=>C6H7O(1786)+2BF(1) 4.837004e-03 4.340 6.200 - -! Reaction index: Chemkin #1541; RMG #11227 -! Template reaction: H_Abstraction -! Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(14), 2BF(1); -! Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] -! Euclidian distance = 1.4142135623730951 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C6H8O(1955)+C8H11O(14)<=>C6H7O(1786)+2BF(1) 3.898297e-03 4.340 -0.940 - -! Reaction index: Chemkin #1542; RMG #43504 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(1955); C5H5O(1326), C6H8O(1955); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.087e+01 1.441e-01 -1.935e-01 -2.638e-02 / - CHEB/ 1.148e-01 4.405e-01 -7.087e-02 1.166e-02 / - CHEB/ -1.803e-01 1.568e-01 -4.225e-02 -1.512e-02 / - CHEB/ -2.700e-01 7.702e-02 -4.987e-03 -3.024e-03 / - CHEB/ -1.955e-01 4.461e-02 7.033e-04 3.637e-03 / - CHEB/ -8.907e-02 2.199e-02 9.482e-04 1.680e-03 / - -! Reaction index: Chemkin #1543; RMG #76477 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(1955); -C6H8O(4572)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.365e+00 2.973e+00 -4.825e-01 -1.126e-01 / - CHEB/ 9.936e+00 3.622e-01 1.166e-01 -1.355e-02 / - CHEB/ -3.018e+00 2.086e-01 9.417e-02 1.785e-02 / - CHEB/ -7.835e-01 -1.966e-01 -7.088e-02 4.121e-05 / - CHEB/ -3.598e-01 -6.948e-02 -2.816e-02 -2.806e-03 / - CHEB/ -1.468e-01 7.641e-02 2.873e-02 3.818e-04 / - -! Reaction index: Chemkin #1544; RMG #76507 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(1955); -C6H8O(5069)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.460e+01 2.923e+00 -5.037e-01 -1.153e-01 / - CHEB/ 1.477e+01 3.095e-01 9.442e-02 -1.605e-02 / - CHEB/ -2.549e+00 2.050e-01 9.326e-02 1.842e-02 / - CHEB/ -6.734e-01 -1.910e-01 -6.724e-02 1.164e-03 / - CHEB/ -4.077e-01 -6.641e-02 -2.496e-02 -1.284e-03 / - CHEB/ -2.066e-01 8.187e-02 3.182e-02 1.301e-03 / - -! Reaction index: Chemkin #1545; RMG #76537 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(1955); -C6H8O(4568)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.430e+01 2.924e+00 -5.032e-01 -1.153e-01 / - CHEB/ 1.446e+01 3.107e-01 9.491e-02 -1.600e-02 / - CHEB/ -2.538e+00 2.051e-01 9.328e-02 1.841e-02 / - CHEB/ -6.947e-01 -1.911e-01 -6.732e-02 1.136e-03 / - CHEB/ -4.121e-01 -6.648e-02 -2.503e-02 -1.322e-03 / - CHEB/ -2.008e-01 8.176e-02 3.175e-02 1.277e-03 / - -! Reaction index: Chemkin #1546; RMG #78121 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), C6H8O(3458); -C6H8O(1955)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.308e+01 -1.093e+00 -1.888e-01 -7.817e-02 / - CHEB/ 1.755e+01 1.132e+00 -2.233e-02 3.844e-02 / - CHEB/ -4.991e-02 4.247e-01 -7.919e-02 -6.820e-03 / - CHEB/ -5.008e-01 2.201e-01 1.957e-02 -2.571e-02 / - CHEB/ -3.163e-01 7.544e-02 4.860e-02 -1.605e-03 / - CHEB/ -1.227e-01 7.182e-03 1.862e-02 1.125e-02 / - -! Reaction index: Chemkin #1547; RMG #76597 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(1955); -C6H8O(5080)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.516e+01 2.854e+00 -5.458e-01 -1.339e-01 / - CHEB/ 1.503e+01 2.498e-01 6.249e-02 -2.625e-02 / - CHEB/ -2.616e+00 1.607e-01 6.852e-02 9.399e-03 / - CHEB/ -6.877e-01 -2.096e-01 -7.747e-02 -2.486e-03 / - CHEB/ -4.077e-01 -6.536e-02 -2.394e-02 -7.065e-04 / - CHEB/ -2.149e-01 9.113e-02 3.707e-02 3.112e-03 / - -! Reaction index: Chemkin #1548; RMG #78123 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), C6H8O(4569); -C6H8O(1955)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.408e+01 -1.278e+00 2.120e-01 -1.706e-02 / - CHEB/ 1.969e+01 1.838e+00 -3.425e-02 3.189e-03 / - CHEB/ -9.087e-01 -3.538e-01 -2.246e-01 7.224e-02 / - CHEB/ -9.117e-01 1.558e-02 1.306e-01 5.680e-02 / - CHEB/ -3.729e-01 4.431e-02 -8.367e-02 -6.654e-02 / - CHEB/ -1.380e-01 -3.735e-02 -9.200e-02 -2.755e-03 / - -! Reaction index: Chemkin #1549; RMG #76656 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(1955); -C6H8O(3457)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.790e+01 3.030e+00 -4.440e-01 -9.412e-02 / - CHEB/ 2.225e+01 2.146e-01 4.953e-02 -2.831e-02 / - CHEB/ -2.405e+00 1.350e-01 8.232e-02 3.065e-02 / - CHEB/ -6.761e-01 -1.960e-02 1.412e-02 1.728e-02 / - CHEB/ -3.461e-01 -3.303e-02 -2.225e-02 -9.143e-03 / - CHEB/ -1.865e-01 -1.140e-02 -2.303e-03 2.797e-03 / - -! Reaction index: Chemkin #1550; RMG #78022 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), C6H8O(1809); -C6H8O(1955)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.993e+00 8.985e-01 -1.747e-01 2.566e-03 / - CHEB/ 2.822e+00 8.930e-01 -2.904e-02 -4.890e-02 / - CHEB/ -2.618e-01 1.916e-01 6.446e-02 -7.648e-03 / - CHEB/ -9.406e-02 1.706e-02 2.372e-02 1.225e-02 / - CHEB/ -6.528e-02 1.938e-02 1.055e-03 6.323e-03 / - CHEB/ -5.161e-02 2.056e-02 -1.860e-04 1.879e-03 / - -! Reaction index: Chemkin #1551; RMG #77810 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1777); -C6H8O(4572)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.444e+01 1.197e+00 -3.831e-01 -9.468e-02 / - CHEB/ 1.169e+01 5.010e-01 1.837e-01 7.728e-04 / - CHEB/ -2.918e+00 1.449e-01 7.001e-02 1.573e-02 / - CHEB/ -1.077e+00 -2.033e-01 -7.675e-02 -1.962e-03 / - CHEB/ -4.545e-01 -4.155e-02 -2.343e-02 -6.819e-03 / - CHEB/ -8.546e-02 5.763e-02 2.117e-02 -4.066e-04 / - -! Reaction index: Chemkin #1552; RMG #77837 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1777); -C6H8O(5069)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.978e+01 1.166e+00 -3.980e-01 -9.830e-02 / - CHEB/ 1.639e+01 4.863e-01 1.749e-01 -2.472e-03 / - CHEB/ -2.481e+00 1.572e-01 7.444e-02 1.579e-02 / - CHEB/ -9.456e-01 -2.040e-01 -7.656e-02 -1.623e-03 / - CHEB/ -4.721e-01 -4.839e-02 -2.542e-02 -6.379e-03 / - CHEB/ -1.245e-01 5.853e-02 2.129e-02 -5.423e-04 / - -! Reaction index: Chemkin #1553; RMG #77864 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1777); -C6H8O(4568)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.949e+01 1.166e+00 -3.977e-01 -9.823e-02 / - CHEB/ 1.609e+01 4.866e-01 1.751e-01 -2.408e-03 / - CHEB/ -2.469e+00 1.569e-01 7.434e-02 1.578e-02 / - CHEB/ -9.674e-01 -2.040e-01 -7.657e-02 -1.630e-03 / - CHEB/ -4.773e-01 -4.824e-02 -2.538e-02 -6.389e-03 / - CHEB/ -1.192e-01 5.851e-02 2.128e-02 -5.400e-04 / - -! Reaction index: Chemkin #1554; RMG #77891 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1777); -C6H8O(3458)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.007e+01 1.134e+00 -4.130e-01 -1.017e-01 / - CHEB/ 2.549e+01 4.674e-01 1.646e-01 -5.700e-03 / - CHEB/ -2.733e+00 1.669e-01 7.784e-02 1.578e-02 / - CHEB/ -8.120e-01 -2.039e-01 -7.600e-02 -1.236e-03 / - CHEB/ -2.664e-01 -5.398e-02 -2.683e-02 -5.845e-03 / - CHEB/ -1.908e-02 5.979e-02 2.165e-02 -5.855e-04 / - -! Reaction index: Chemkin #1555; RMG #77918 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1777); -C6H8O(5080)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.036e+01 1.114e+00 -4.308e-01 -1.142e-01 / - CHEB/ 1.663e+01 4.554e-01 1.569e-01 -9.387e-03 / - CHEB/ -2.556e+00 1.291e-01 5.698e-02 7.993e-03 / - CHEB/ -9.617e-01 -2.177e-01 -8.485e-02 -5.160e-03 / - CHEB/ -4.713e-01 -5.001e-02 -2.611e-02 -6.434e-03 / - CHEB/ -1.323e-01 6.227e-02 2.356e-02 4.373e-04 / - -! Reaction index: Chemkin #1556; RMG #77945 -! PDep reaction: PDepNetwork #419 -! Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1777); -C6H8O(4569)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.484e+01 1.119e+00 -4.188e-01 -1.019e-01 / - CHEB/ 2.826e+01 4.422e-01 1.538e-01 -7.213e-03 / - CHEB/ -3.497e+00 1.356e-01 6.159e-02 1.095e-02 / - CHEB/ -1.089e+00 -2.540e-01 -1.033e-01 -1.061e-02 / - CHEB/ -2.528e-01 -1.100e-01 -5.815e-02 -1.720e-02 / - CHEB/ 9.471e-02 2.937e-02 3.690e-03 -7.753e-03 / - -! Reaction index: Chemkin #1557; RMG #77972 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1777); -C6H8O(3457)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.339e+01 1.239e+00 -3.545e-01 -8.051e-02 / - CHEB/ 2.373e+01 4.395e-01 1.481e-01 -1.227e-02 / - CHEB/ -1.944e+00 1.529e-01 8.281e-02 2.583e-02 / - CHEB/ -5.963e-01 -6.834e-02 -1.198e-02 1.167e-02 / - CHEB/ -3.505e-01 -4.159e-02 -2.847e-02 -1.135e-02 / - CHEB/ -1.928e-01 -9.858e-03 -4.588e-03 -1.210e-04 / - -! Reaction index: Chemkin #1558; RMG #77999 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1786); -C6H8O(1955)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.723e+01 1.133e+00 1.417e-02 -2.609e-03 / - CHEB/ 2.262e+01 3.033e-01 -1.150e-01 3.165e-02 / - CHEB/ -3.769e-01 2.733e-01 -1.710e-02 -4.075e-02 / - CHEB/ -3.464e-01 1.326e-01 4.024e-02 -1.539e-02 / - CHEB/ -2.290e-01 2.547e-02 2.382e-02 4.427e-03 / - CHEB/ -1.094e-01 -1.383e-02 4.105e-04 5.570e-03 / - -! Reaction index: Chemkin #1559; RMG #78000 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1777); -C6H8O(1955)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.176e+01 1.319e+00 -6.146e-02 -1.981e-02 / - CHEB/ 2.528e+01 4.119e-01 -4.984e-02 2.163e-02 / - CHEB/ -3.819e-01 1.871e-01 2.333e-02 -3.116e-02 / - CHEB/ -3.269e-01 4.063e-02 4.199e-02 -4.173e-03 / - CHEB/ -2.275e-01 -1.506e-02 1.231e-02 1.093e-02 / - CHEB/ -1.219e-01 -1.869e-02 -5.871e-03 6.316e-03 / - -! Reaction index: Chemkin #1560; RMG #78078 -! PDep reaction: PDepNetwork #943 -! Flux pairs: C6H8O(1809), C6H7O(1325); C2H4(103), C2H5(127); -C2H4(103)+C6H8O(1809)(+M)<=>C2H5(127)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.991e+01 -4.227e-01 -2.075e-01 -5.039e-02 / - CHEB/ 2.377e+01 3.403e-01 1.476e-01 1.869e-02 / - CHEB/ 9.039e-03 8.835e-02 5.503e-02 2.198e-02 / - CHEB/ -1.299e-01 7.490e-03 1.021e-02 8.743e-03 / - CHEB/ -6.878e-02 -1.148e-02 -4.504e-03 5.344e-04 / - CHEB/ -1.728e-02 -9.446e-03 -5.420e-03 -1.792e-03 / - -! Reaction index: Chemkin #1561; RMG #78124 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), C6H8O(7508); -C6H8O(1955)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.577e+01 2.225e+00 -5.864e-02 -8.079e-02 / - CHEB/ 2.436e+01 1.696e+00 -2.777e-01 -4.500e-02 / - CHEB/ -2.328e+00 -5.341e-01 3.703e-01 1.004e-01 / - CHEB/ -1.014e+00 1.084e-01 2.629e-02 -7.095e-02 / - CHEB/ -2.999e-01 -1.053e-01 -1.042e-01 5.169e-02 / - CHEB/ -1.511e-01 -6.125e-02 5.661e-02 1.435e-03 / - -! Reaction index: Chemkin #1562; RMG #78126 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1325); -C6H8O(1955)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.591e+01 9.450e-01 -3.601e-01 -4.411e-02 / - CHEB/ 2.865e+01 7.169e-01 1.374e-01 -4.356e-02 / - CHEB/ -7.698e-01 1.564e-01 8.355e-02 2.213e-02 / - CHEB/ -4.645e-01 -4.523e-02 1.470e-02 1.305e-02 / - CHEB/ -2.832e-01 -2.257e-02 -8.184e-03 3.058e-03 / - CHEB/ -1.345e-01 1.088e-02 -3.907e-03 -1.686e-03 / - -! Reaction index: Chemkin #1563; RMG #78127 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), R1_44(40); C6H8O(1955), C5H5O(1347); -C6H8O(1955)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.228e+01 1.519e+00 -2.440e-01 -7.077e-02 / - CHEB/ 3.036e+01 2.114e-01 8.871e-02 9.248e-03 / - CHEB/ -2.523e+00 2.615e-01 1.173e-01 2.251e-02 / - CHEB/ -1.140e+00 -7.000e-02 -1.368e-02 1.318e-02 / - CHEB/ -4.150e-01 -5.240e-02 -1.898e-02 -3.870e-05 / - CHEB/ -1.247e-01 1.296e-02 -1.306e-03 -5.821e-03 / - -! Reaction index: Chemkin #1564; RMG #78426 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1955); -! Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -hydroperoxyl(17)+C6H7O(1786)<=>O2(16)+C6H8O(1955) 5.257006e-03 4.406 19.662 - -! Reaction index: Chemkin #1565; RMG #78427 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1777), C6H8O(1955); -! Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C6H7O(1777)<=>O2(16)+C6H8O(1955) 2.288943e+00 3.622 19.032 - -! Reaction index: Chemkin #1566; RMG #78607 -! PDep reaction: PDepNetwork #957 -! Flux pairs: C5H5O3(1665), O2(16); C5H5O3(1665), C5H5O(1326); -C5H5O3(1665)(+M)<=>O2(16)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.774e+00 4.944e-01 -1.703e-01 3.209e-03 / - CHEB/ 2.646e+00 7.073e-01 -1.007e-01 -1.100e-02 / - CHEB/ -1.161e-01 2.503e-01 5.123e-03 -3.514e-02 / - CHEB/ -8.659e-02 9.805e-02 3.008e-02 -1.434e-02 / - CHEB/ -5.993e-02 5.081e-02 1.878e-02 -3.252e-03 / - CHEB/ -3.290e-02 1.930e-02 1.058e-02 7.434e-06 / - -! Reaction index: Chemkin #1567; RMG #78521 -! PDep reaction: PDepNetwork #957 -! Flux pairs: C5H5O3(1665), C5H5O3(1621); -C5H5O3(1665)(+M)<=>C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.882e+00 2.328e+00 -1.432e-01 -5.798e-03 / - CHEB/ 1.775e+00 6.187e-01 -8.525e-02 7.021e-03 / - CHEB/ -1.847e-01 3.007e-01 -3.375e-02 -2.528e-02 / - CHEB/ -4.199e-02 1.563e-01 1.645e-03 -1.656e-02 / - CHEB/ -6.668e-02 7.866e-02 1.098e-02 -7.023e-03 / - CHEB/ -6.801e-02 2.795e-02 1.185e-02 -2.558e-03 / - -! Reaction index: Chemkin #1568; RMG #78605 -! PDep reaction: PDepNetwork #957 -! Flux pairs: C5H5O3(1665), C5H5O3(1619); -C5H5O3(1665)(+M)<=>C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.423e+01 3.960e+00 -2.774e-02 -1.526e-02 / - CHEB/ 2.368e+01 -7.300e-03 -4.923e-03 -2.597e-03 / - CHEB/ -1.549e+00 3.256e-03 2.219e-03 1.196e-03 / - CHEB/ -5.256e-01 9.827e-03 6.645e-03 3.524e-03 / - CHEB/ -4.136e-01 8.934e-03 6.030e-03 3.187e-03 / - CHEB/ -2.159e-01 2.433e-03 1.627e-03 8.441e-04 / - -! Reaction index: Chemkin #1569; RMG #10490 -! PDep reaction: PDepNetwork #95 -! Flux pairs: C5H5O3(1620), C5H5O3(1665); -C5H5O3(1620)(+M)<=>C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.277e+01 3.957e+00 -2.853e-02 -1.488e-02 / - CHEB/ 2.391e+01 -2.409e-02 -1.544e-02 -7.354e-03 / - CHEB/ -1.460e+00 5.535e-03 3.803e-03 2.074e-03 / - CHEB/ -3.711e-01 1.647e-02 1.053e-02 4.981e-03 / - CHEB/ -2.675e-01 1.372e-02 8.553e-03 3.825e-03 / - CHEB/ -7.771e-02 4.887e-03 2.896e-03 1.143e-03 / - -! Reaction index: Chemkin #1570; RMG #33330 -! PDep reaction: PDepNetwork #375 -! Flux pairs: C5H5O3(1765), C5H5O3(1665); -C5H5O3(1765)(+M)<=>C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.905e+01 3.945e+00 -3.740e-02 -2.040e-02 / - CHEB/ 2.594e+01 -1.510e-02 -1.013e-02 -5.286e-03 / - CHEB/ -1.466e+00 7.668e-03 5.181e-03 2.744e-03 / - CHEB/ -5.299e-01 1.669e-02 1.117e-02 5.815e-03 / - CHEB/ -4.209e-01 1.340e-02 8.952e-03 4.634e-03 / - CHEB/ -1.886e-01 3.049e-03 2.010e-03 1.013e-03 / - -! Reaction index: Chemkin #1571; RMG #48489 -! PDep reaction: PDepNetwork #58 -! Flux pairs: C5H5O(1326), C5H5O3(1665); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.643e+00 -4.992e-03 -3.454e-03 -1.919e-03 / - CHEB/ 1.509e+01 6.999e-04 4.835e-04 2.679e-04 / - CHEB/ 8.860e-02 3.748e-03 2.581e-03 1.420e-03 / - CHEB/ 9.630e-02 -9.397e-04 -6.421e-04 -3.484e-04 / - CHEB/ -3.875e-04 -1.295e-03 -8.869e-04 -4.827e-04 / - CHEB/ -1.841e-02 -5.660e-05 -4.690e-05 -3.389e-05 / - -! Reaction index: Chemkin #1572; RMG #38285 -! PDep reaction: PDepNetwork #279 -! Flux pairs: C7H8O(1423), CO(108); C7H8O(1423), C6H8(6849); -C7H8O(1423)(+M)<=>CO(108)+C6H8(6849)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.056e+01 1.858e-01 -2.293e-01 -3.676e-02 / - CHEB/ 1.919e+01 5.656e-01 -5.705e-02 1.787e-02 / - CHEB/ -3.504e-01 1.893e-01 -3.168e-02 -2.276e-02 / - CHEB/ -2.281e-01 1.041e-01 1.096e-02 -8.999e-03 / - CHEB/ -1.343e-01 6.817e-02 9.813e-03 6.117e-04 / - CHEB/ -7.924e-02 3.577e-02 3.573e-03 5.844e-04 / - -! Reaction index: Chemkin #1573; RMG #55003 -! PDep reaction: PDepNetwork #468 -! Flux pairs: C7H8O(4796), CO(108); C7H8O(4796), C6H8(6849); -C7H8O(4796)(+M)<=>CO(108)+C6H8(6849)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.259e+01 -4.522e-01 -7.093e-02 -1.807e-02 / - CHEB/ 2.105e+01 9.076e-01 -2.358e-01 3.906e-02 / - CHEB/ 7.989e-02 5.310e-01 -1.686e-02 -5.945e-02 / - CHEB/ -1.845e-01 1.916e-01 7.471e-02 -7.577e-03 / - CHEB/ -1.641e-01 5.802e-04 3.812e-02 1.447e-02 / - CHEB/ -1.069e-01 -4.367e-02 -6.035e-03 6.508e-03 / - -! Reaction index: Chemkin #1574; RMG #78709 -! PDep reaction: PDepNetwork #958 -! Flux pairs: C6H8(6849), cC6H8-13(1049); -C6H8(6849)(+M)<=>cC6H8-13(1049)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.347e+00 1.674e+00 -2.588e-01 -5.304e-02 / - CHEB/ -6.884e-01 4.460e-01 2.867e-02 2.159e-02 / - CHEB/ -4.075e-01 2.291e-01 -1.299e-02 1.571e-02 / - CHEB/ -2.411e-01 1.289e-01 -1.025e-02 2.744e-03 / - CHEB/ -1.159e-01 5.730e-02 -4.675e-03 -3.612e-03 / - CHEB/ -3.858e-02 1.708e-02 -1.506e-03 -5.419e-03 / - -! Reaction index: Chemkin #1575; RMG #48400 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(8620); C5H5O(1326), C6H8O(8620); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.447e+00 2.109e-01 -2.105e-01 -2.903e-02 / - CHEB/ 9.310e-01 5.353e-01 -8.492e-02 6.249e-03 / - CHEB/ -1.338e-01 1.906e-01 -3.810e-02 -1.643e-02 / - CHEB/ -3.367e-01 7.208e-02 2.640e-03 -1.757e-03 / - CHEB/ -1.665e-01 2.698e-02 6.750e-03 4.217e-03 / - CHEB/ -3.386e-02 6.335e-03 5.136e-03 1.345e-03 / - -! Reaction index: Chemkin #1576; RMG #80370 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(1809); -C6H8O(8620)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.961e+00 1.827e+00 -2.081e-01 -5.534e-02 / - CHEB/ 3.713e-01 4.622e-01 3.696e-02 2.512e-02 / - CHEB/ -4.208e-01 1.700e-01 -4.508e-02 9.557e-03 / - CHEB/ -2.418e-01 1.219e-01 -2.023e-02 -9.308e-04 / - CHEB/ -1.041e-01 7.601e-02 3.103e-03 6.552e-05 / - CHEB/ -2.813e-02 3.085e-02 6.534e-03 5.673e-04 / - -! Reaction index: Chemkin #1577; RMG #77812 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(8620); -C6H8O(4572)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.099e+01 3.017e+00 -4.638e-01 -1.099e-01 / - CHEB/ 1.029e+01 4.056e-01 1.355e-01 -1.100e-02 / - CHEB/ -3.158e+00 2.093e-01 9.431e-02 1.755e-02 / - CHEB/ -9.260e-01 -2.015e-01 -7.374e-02 -6.723e-04 / - CHEB/ -3.419e-01 -7.139e-02 -3.031e-02 -3.819e-03 / - CHEB/ -7.339e-02 7.128e-02 2.622e-02 -1.351e-04 / - -! Reaction index: Chemkin #1578; RMG #80374 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(5069); -C6H8O(8620)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.621e+01 2.970e+00 -4.837e-01 -1.127e-01 / - CHEB/ 1.469e+01 3.600e-01 1.157e-01 -1.359e-02 / - CHEB/ -2.692e+00 2.092e-01 9.443e-02 1.792e-02 / - CHEB/ -8.111e-01 -1.962e-01 -7.068e-02 7.480e-05 / - CHEB/ -3.808e-01 -6.949e-02 -2.807e-02 -2.748e-03 / - CHEB/ -1.266e-01 7.676e-02 2.890e-02 4.157e-04 / - -! Reaction index: Chemkin #1579; RMG #77866 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(8620); -C6H8O(4568)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.595e+01 2.971e+00 -4.832e-01 -1.126e-01 / - CHEB/ 1.478e+01 3.610e-01 1.162e-01 -1.354e-02 / - CHEB/ -2.688e+00 2.092e-01 9.443e-02 1.791e-02 / - CHEB/ -8.324e-01 -1.963e-01 -7.075e-02 5.599e-05 / - CHEB/ -3.862e-01 -6.954e-02 -2.813e-02 -2.775e-03 / - CHEB/ -1.222e-01 7.664e-02 2.884e-02 4.003e-04 / - -! Reaction index: Chemkin #1580; RMG #80375 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(3458); -C6H8O(8620)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.472e+01 2.922e+00 -5.043e-01 -1.154e-01 / - CHEB/ 1.423e+01 3.078e-01 9.368e-02 -1.614e-02 / - CHEB/ -2.894e+00 2.047e-01 9.316e-02 1.843e-02 / - CHEB/ -6.676e-01 -1.908e-01 -6.714e-02 1.206e-03 / - CHEB/ -1.928e-01 -6.631e-02 -2.485e-02 -1.228e-03 / - CHEB/ -3.728e-02 8.200e-02 3.190e-02 1.336e-03 / - -! Reaction index: Chemkin #1581; RMG #80376 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(5080); -C6H8O(8620)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.544e+01 2.905e+00 -5.238e-01 -1.306e-01 / - CHEB/ 1.477e+01 3.066e-01 8.699e-02 -2.293e-02 / - CHEB/ -2.799e+00 1.685e-01 7.136e-02 9.233e-03 / - CHEB/ -8.158e-01 -2.139e-01 -8.062e-02 -3.640e-03 / - CHEB/ -3.671e-01 -6.922e-02 -2.765e-02 -2.451e-03 / - CHEB/ -1.289e-01 8.471e-02 3.335e-02 1.932e-03 / - -! Reaction index: Chemkin #1582; RMG #80377 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(4569); -C6H8O(8620)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.286e+01 2.872e+00 -5.169e-01 -1.120e-01 / - CHEB/ 1.283e+01 2.128e-01 6.585e-02 -1.261e-02 / - CHEB/ -3.732e+00 1.133e-01 5.868e-02 1.548e-02 / - CHEB/ -9.088e-01 -2.765e-01 -1.077e-01 -8.685e-03 / - CHEB/ -1.183e-01 -1.341e-01 -6.340e-02 -1.521e-02 / - CHEB/ 1.009e-01 5.669e-02 1.303e-02 -8.491e-03 / - -! Reaction index: Chemkin #1583; RMG #80371 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(3457); -C6H8O(8620)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.241e+01 3.196e+00 -3.719e-01 -8.242e-02 / - CHEB/ 1.484e+01 4.053e-01 1.348e-01 -1.150e-02 / - CHEB/ -2.932e+00 1.165e-01 7.665e-02 3.451e-02 / - CHEB/ -7.406e-01 -7.673e-02 -1.256e-02 1.351e-02 / - CHEB/ -2.460e-01 -1.726e-02 -2.136e-02 -1.399e-02 / - CHEB/ -1.061e-01 2.352e-02 9.850e-03 1.764e-03 / - -! Reaction index: Chemkin #1584; RMG #80102 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(1955); -C6H8O(8620)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.963e+00 3.259e+00 -1.498e-02 -8.598e-02 / - CHEB/ 2.372e-01 -1.287e-01 1.566e-01 5.939e-02 / - CHEB/ -3.150e-01 3.058e-02 -6.883e-02 4.649e-02 / - CHEB/ -2.816e-01 1.489e-01 -5.612e-02 4.870e-03 / - CHEB/ -1.824e-01 1.020e-01 -5.877e-03 -8.543e-03 / - CHEB/ -6.346e-02 2.689e-02 1.089e-02 -4.621e-03 / - -! Reaction index: Chemkin #1585; RMG #80113 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(5930); -C6H8O(6376)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.071e+00 1.460e+00 2.626e-02 -5.525e-02 / - CHEB/ 2.941e+00 2.263e-01 -5.188e-02 8.708e-02 / - CHEB/ -1.481e-01 2.737e-01 -1.048e-01 -1.314e-02 / - CHEB/ -2.188e-01 1.384e-01 1.433e-02 -3.511e-02 / - CHEB/ -9.750e-02 2.795e-02 3.325e-02 -2.008e-03 / - CHEB/ -4.475e-02 -1.382e-03 2.316e-03 8.854e-03 / - -! Reaction index: Chemkin #1586; RMG #48359 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(6376); C5H5O(1326), C6H8O(6376); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(6376)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.071e+01 2.499e-01 -2.198e-01 -3.111e-02 / - CHEB/ 2.735e-01 5.880e-01 -8.996e-02 2.439e-03 / - CHEB/ -2.644e-01 2.048e-01 -3.254e-02 -1.687e-02 / - CHEB/ -2.753e-01 6.381e-02 8.577e-03 -5.480e-04 / - CHEB/ -1.454e-01 1.348e-02 1.052e-02 4.695e-03 / - CHEB/ -5.513e-02 -3.179e-03 7.046e-03 1.242e-03 / - -! Reaction index: Chemkin #1587; RMG #80774 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(1809); -C6H8O(6376)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.584e+00 1.944e+00 -2.048e-01 -5.003e-02 / - CHEB/ -6.288e-01 5.727e-01 1.028e-02 2.928e-02 / - CHEB/ -3.999e-01 2.117e-01 -6.290e-02 3.313e-03 / - CHEB/ -2.123e-01 1.276e-01 -1.517e-02 -5.711e-03 / - CHEB/ -1.020e-01 6.203e-02 1.362e-02 -6.430e-04 / - CHEB/ -5.170e-02 1.735e-02 1.177e-02 1.533e-03 / - -! Reaction index: Chemkin #1588; RMG #77815 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(6376); -C6H8O(4572)(+M)<=>C6H8O(6376)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.270e+00 3.041e+00 -4.531e-01 -1.081e-01 / - CHEB/ 9.339e+00 4.285e-01 1.457e-01 -9.331e-03 / - CHEB/ -3.387e+00 2.082e-01 9.397e-02 1.747e-02 / - CHEB/ -9.014e-01 -2.040e-01 -7.516e-02 -9.952e-04 / - CHEB/ -3.269e-01 -7.156e-02 -3.106e-02 -4.301e-03 / - CHEB/ -8.548e-02 6.866e-02 2.502e-02 -3.277e-04 / - -! Reaction index: Chemkin #1589; RMG #80778 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(5069); -C6H8O(6376)(+M)<=>C6H8O(5069)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.349e+01 2.997e+00 -4.721e-01 -1.110e-01 / - CHEB/ 1.226e+01 3.875e-01 1.276e-01 -1.204e-02 / - CHEB/ -2.930e+00 2.103e-01 9.477e-02 1.774e-02 / - CHEB/ -7.888e-01 -1.992e-01 -7.249e-02 -3.995e-04 / - CHEB/ -3.705e-01 -7.098e-02 -2.957e-02 -3.417e-03 / - CHEB/ -1.422e-01 7.355e-02 2.728e-02 5.382e-05 / - -! Reaction index: Chemkin #1590; RMG #80776 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(4568); -C6H8O(6376)(+M)<=>C6H8O(4568)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.353e+01 2.998e+00 -4.717e-01 -1.110e-01 / - CHEB/ 1.235e+01 3.885e-01 1.280e-01 -1.199e-02 / - CHEB/ -2.926e+00 2.103e-01 9.476e-02 1.773e-02 / - CHEB/ -8.102e-01 -1.994e-01 -7.256e-02 -4.139e-04 / - CHEB/ -3.760e-01 -7.101e-02 -2.961e-02 -3.438e-03 / - CHEB/ -1.379e-01 7.343e-02 2.723e-02 4.300e-05 / - -! Reaction index: Chemkin #1591; RMG #80779 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(3458); -C6H8O(6376)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.202e+01 2.951e+00 -4.921e-01 -1.138e-01 / - CHEB/ 1.178e+01 3.392e-01 1.069e-01 -1.463e-02 / - CHEB/ -3.138e+00 2.078e-01 9.407e-02 1.812e-02 / - CHEB/ -6.426e-01 -1.939e-01 -6.924e-02 4.914e-04 / - CHEB/ -1.777e-01 -6.820e-02 -2.682e-02 -2.184e-03 / - CHEB/ -4.982e-02 7.904e-02 3.013e-02 7.462e-04 / - -! Reaction index: Chemkin #1592; RMG #80780 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(5080); -C6H8O(6376)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.272e+01 2.934e+00 -5.111e-01 -1.287e-01 / - CHEB/ 1.233e+01 3.379e-01 1.007e-01 -2.092e-02 / - CHEB/ -3.039e+00 1.718e-01 7.266e-02 9.224e-03 / - CHEB/ -7.938e-01 -2.163e-01 -8.223e-02 -4.123e-03 / - CHEB/ -3.568e-01 -7.111e-02 -2.941e-02 -3.233e-03 / - CHEB/ -1.445e-01 8.077e-02 3.132e-02 1.436e-03 / - -! Reaction index: Chemkin #1593; RMG #80781 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(4569); -C6H8O(6376)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.016e+01 2.908e+00 -5.036e-01 -1.114e-01 / - CHEB/ 1.038e+01 2.573e-01 8.170e-02 -1.251e-02 / - CHEB/ -3.982e+00 1.263e-01 6.233e-02 1.479e-02 / - CHEB/ -8.941e-01 -2.754e-01 -1.079e-01 -8.865e-03 / - CHEB/ -1.127e-01 -1.369e-01 -6.473e-02 -1.513e-02 / - CHEB/ 8.495e-02 5.067e-02 1.088e-02 -8.262e-03 / - -! Reaction index: Chemkin #1594; RMG #80775 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(3457); -C6H8O(6376)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.727e+00 3.212e+00 -3.647e-01 -8.106e-02 / - CHEB/ 1.237e+01 4.258e-01 1.442e-01 -9.750e-03 / - CHEB/ -3.149e+00 1.241e-01 7.942e-02 3.444e-02 / - CHEB/ -6.888e-01 -7.606e-02 -1.277e-02 1.317e-02 / - CHEB/ -2.244e-01 -1.761e-02 -2.168e-02 -1.411e-02 / - CHEB/ -1.252e-01 2.240e-02 9.240e-03 1.586e-03 / - -! Reaction index: Chemkin #1595; RMG #80106 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(1955); -C6H8O(6376)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.528e+00 3.291e+00 1.920e-03 -7.547e-02 / - CHEB/ -7.316e-01 -5.841e-02 1.145e-01 7.723e-02 / - CHEB/ -2.509e-01 1.137e-01 -1.093e-01 3.545e-02 / - CHEB/ -2.410e-01 1.808e-01 -5.067e-02 -1.370e-02 / - CHEB/ -1.777e-01 8.745e-02 1.289e-02 -1.444e-02 / - CHEB/ -8.308e-02 7.410e-03 1.802e-02 -1.127e-03 / - -! Reaction index: Chemkin #1596; RMG #79158 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(5930); -C6H8O(4572)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.973e+00 1.195e+00 -5.027e-01 -9.519e-02 / - CHEB/ 9.679e+00 6.499e-01 7.558e-02 2.834e-03 / - CHEB/ -3.360e+00 2.909e-01 7.175e-02 1.484e-02 / - CHEB/ -8.898e-01 -2.151e-01 -6.512e-02 -7.494e-03 / - CHEB/ -3.035e-01 -1.039e-01 -2.041e-02 -5.782e-03 / - CHEB/ -7.290e-02 6.056e-02 2.056e-02 3.589e-03 / - -! Reaction index: Chemkin #1597; RMG #79225 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(1955); -C6H8O(5930)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.550e+00 1.316e+00 3.803e-02 -6.984e-02 / - CHEB/ 1.089e+01 5.508e-03 3.520e-02 9.352e-02 / - CHEB/ -1.107e-01 1.762e-01 -1.176e-01 1.556e-02 / - CHEB/ -2.069e-01 1.748e-01 -2.724e-02 -2.366e-02 / - CHEB/ -1.633e-01 6.712e-02 2.257e-02 -1.149e-02 / - CHEB/ -7.741e-02 2.642e-03 1.442e-02 2.873e-03 / - -! Reaction index: Chemkin #1598; RMG #79935 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(5930); -C6H8O(3457)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.758e+01 1.195e+00 -4.540e-01 -7.905e-02 / - CHEB/ 2.196e+01 4.557e-01 3.167e-02 -1.170e-02 / - CHEB/ -2.651e+00 2.519e-01 6.448e-02 3.052e-02 / - CHEB/ -7.059e-01 1.470e-02 3.828e-03 1.099e-02 / - CHEB/ -2.944e-01 -2.698e-02 -2.365e-02 -1.440e-02 / - CHEB/ -1.470e-01 -1.424e-02 -3.317e-03 4.087e-04 / - -! Reaction index: Chemkin #1599; RMG #79667 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(5930); -C6H8O(4568)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.393e+01 1.122e+00 -5.125e-01 -9.765e-02 / - CHEB/ 1.419e+01 5.620e-01 7.170e-02 1.151e-03 / - CHEB/ -2.879e+00 2.709e-01 7.794e-02 1.609e-02 / - CHEB/ -7.926e-01 -2.093e-01 -6.396e-02 -6.554e-03 / - CHEB/ -3.500e-01 -9.240e-02 -2.202e-02 -5.475e-03 / - CHEB/ -1.239e-01 7.261e-02 2.183e-02 3.031e-03 / - -! Reaction index: Chemkin #1600; RMG #79600 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(5930); -C6H8O(5069)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.422e+01 1.121e+00 -5.127e-01 -9.771e-02 / - CHEB/ 1.450e+01 5.601e-01 7.159e-02 1.109e-03 / - CHEB/ -2.890e+00 2.705e-01 7.808e-02 1.612e-02 / - CHEB/ -7.711e-01 -2.091e-01 -6.393e-02 -6.532e-03 / - CHEB/ -3.453e-01 -9.216e-02 -2.204e-02 -5.463e-03 / - CHEB/ -1.296e-01 7.286e-02 2.187e-02 3.023e-03 / - -! Reaction index: Chemkin #1601; RMG #79231 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(3458); -C6H8O(5930)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.535e+01 1.040e+00 -5.223e-01 -1.004e-01 / - CHEB/ 2.163e+01 4.566e-01 6.711e-02 -1.011e-03 / - CHEB/ -2.955e+00 2.425e-01 8.354e-02 1.745e-02 / - CHEB/ -5.976e-01 -2.041e-01 -6.206e-02 -5.099e-03 / - CHEB/ -1.586e-01 -8.108e-02 -2.164e-02 -4.687e-03 / - CHEB/ -4.092e-02 8.145e-02 2.525e-02 2.768e-03 / - -! Reaction index: Chemkin #1602; RMG #79801 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(5930); -C6H8O(5080)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.478e+01 1.053e+00 -5.501e-01 -1.149e-01 / - CHEB/ 1.475e+01 5.031e-01 4.732e-02 -7.132e-03 / - CHEB/ -2.954e+00 2.272e-01 5.747e-02 7.993e-03 / - CHEB/ -7.846e-01 -2.281e-01 -7.316e-02 -1.013e-02 / - CHEB/ -3.457e-01 -9.256e-02 -2.190e-02 -5.347e-03 / - CHEB/ -1.387e-01 8.006e-02 2.580e-02 4.286e-03 / - -! Reaction index: Chemkin #1603; RMG #79233 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(4569); -C6H8O(5930)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.348e+01 9.936e-01 -5.304e-01 -9.885e-02 / - CHEB/ 2.024e+01 3.656e-01 4.933e-02 -3.344e-04 / - CHEB/ -3.789e+00 1.473e-01 6.010e-02 1.314e-02 / - CHEB/ -8.408e-01 -3.026e-01 -9.308e-02 -1.473e-02 / - CHEB/ -8.735e-02 -1.651e-01 -5.450e-02 -1.706e-02 / - CHEB/ 9.741e-02 4.519e-02 7.210e-03 -5.175e-03 / - -! Reaction index: Chemkin #1604; RMG #79234 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(7508); -C6H8O(5930)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.747e+01 1.491e+00 -3.774e-01 -5.730e-02 / - CHEB/ 2.305e+01 8.095e-01 1.038e-01 1.628e-02 / - CHEB/ -2.823e+00 2.921e-01 3.652e-02 2.954e-02 / - CHEB/ -8.330e-01 -4.256e-02 -3.258e-02 1.650e-03 / - CHEB/ -3.455e-01 -2.105e-02 -1.941e-02 -1.950e-02 / - CHEB/ -1.305e-01 1.061e-02 8.677e-03 5.319e-04 / - -! Reaction index: Chemkin #1605; RMG #80379 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(5930); -C6H8O(8620)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.466e+00 1.417e+00 3.504e-02 -5.650e-02 / - CHEB/ 4.535e+00 1.270e-01 -2.855e-02 8.564e-02 / - CHEB/ -4.007e-02 2.573e-01 -1.108e-01 8.255e-04 / - CHEB/ -2.841e-01 1.571e-01 -2.463e-03 -3.480e-02 / - CHEB/ -1.189e-01 3.946e-02 3.393e-02 -7.460e-03 / - CHEB/ -1.511e-02 -4.060e-03 9.373e-03 7.428e-03 / - -! Reaction index: Chemkin #1606; RMG #79236 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1786); -C6H8O(5930)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.943e+01 -2.041e-01 -1.025e-01 -1.130e-03 / - CHEB/ 2.135e+01 3.661e-01 -5.630e-02 -7.582e-04 / - CHEB/ -1.934e-01 2.086e-01 -1.209e-02 -1.302e-02 / - CHEB/ -2.253e-01 1.039e-01 4.184e-03 2.323e-03 / - CHEB/ -1.624e-01 4.058e-02 -2.347e-03 1.870e-03 / - CHEB/ -9.437e-02 1.102e-02 -5.754e-03 -1.769e-03 / - -! Reaction index: Chemkin #1607; RMG #79237 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1777); -C6H8O(5930)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.356e+01 1.281e-02 -1.216e-01 -1.965e-02 / - CHEB/ 2.387e+01 3.925e-01 -5.138e-02 1.775e-02 / - CHEB/ -3.213e-01 2.179e-01 -3.787e-02 -4.723e-03 / - CHEB/ -2.849e-01 1.004e-01 -8.930e-03 -3.801e-03 / - CHEB/ -1.900e-01 2.773e-02 9.030e-04 -1.876e-03 / - CHEB/ -1.052e-01 -1.633e-03 1.287e-03 -1.633e-05 / - -! Reaction index: Chemkin #1608; RMG #79239 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1325); -C6H8O(5930)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.723e+01 -5.338e-01 -3.534e-01 -3.926e-02 / - CHEB/ 2.679e+01 8.623e-01 9.974e-02 -4.771e-03 / - CHEB/ -7.618e-01 1.583e-01 3.384e-03 3.015e-02 / - CHEB/ -4.506e-01 1.545e-02 -1.912e-02 -2.105e-03 / - CHEB/ -2.214e-01 1.276e-04 -5.800e-03 -9.087e-03 / - CHEB/ -8.861e-02 9.460e-03 4.017e-03 -2.233e-03 / - -! Reaction index: Chemkin #1609; RMG #79240 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), R1_44(40); C6H8O(5930), C5H5O(1347); -C6H8O(5930)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.314e+01 -2.219e-02 -2.868e-01 -4.888e-02 / - CHEB/ 2.811e+01 7.538e-01 -3.181e-02 2.651e-02 / - CHEB/ -2.655e+00 3.955e-01 3.110e-02 1.012e-02 / - CHEB/ -1.090e+00 -6.839e-02 -1.927e-02 -1.068e-02 / - CHEB/ -3.524e-01 -7.477e-02 8.817e-03 -8.257e-03 / - CHEB/ -7.100e-02 -9.831e-03 1.024e-02 2.279e-03 / - -! Reaction index: Chemkin #1610; RMG #80108 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(8620); -C6H8O(6376)(+M)<=>C6H8O(8620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.674e+00 3.566e+00 5.586e-02 -2.464e-02 / - CHEB/ 8.815e-01 -2.367e-01 -2.032e-02 2.566e-02 / - CHEB/ 1.686e-01 2.990e-01 -9.886e-02 3.394e-02 / - CHEB/ -3.266e-01 1.951e-01 -1.825e-02 -2.474e-02 / - CHEB/ -1.594e-01 1.022e-02 3.274e-02 -2.215e-02 / - CHEB/ -5.488e-05 -1.680e-02 1.720e-02 6.699e-03 / - -! Reaction index: Chemkin #1611; RMG #50597 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(8883); C5H5O(1326), C6H8O(8883); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.023e+00 2.017e-01 -2.082e-01 -2.862e-02 / - CHEB/ 1.012e+00 5.229e-01 -8.338e-02 7.064e-03 / - CHEB/ 2.852e-02 1.870e-01 -3.913e-02 -1.630e-02 / - CHEB/ -3.067e-01 7.365e-02 1.372e-03 -2.001e-03 / - CHEB/ -2.041e-01 2.988e-02 5.879e-03 4.124e-03 / - CHEB/ -6.863e-02 8.541e-03 4.613e-03 1.392e-03 / - -! Reaction index: Chemkin #1612; RMG #81276 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(1809); -C6H8O(8883)(+M)<=>C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.605e+00 1.792e+00 -2.116e-01 -5.686e-02 / - CHEB/ 7.996e-01 4.382e-01 4.468e-02 2.304e-02 / - CHEB/ -3.819e-01 1.600e-01 -3.788e-02 1.117e-02 / - CHEB/ -2.183e-01 1.206e-01 -1.883e-02 4.286e-04 / - CHEB/ -1.298e-01 7.831e-02 1.019e-03 4.218e-04 / - CHEB/ -5.936e-02 3.337e-02 4.432e-03 4.347e-04 / - -! Reaction index: Chemkin #1613; RMG #78870 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(8883); -C6H8O(4572)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.152e+01 3.011e+00 -4.663e-01 -1.102e-01 / - CHEB/ 1.044e+01 4.002e-01 1.331e-01 -1.134e-02 / - CHEB/ -2.971e+00 2.095e-01 9.438e-02 1.758e-02 / - CHEB/ -8.872e-01 -2.009e-01 -7.340e-02 -5.934e-04 / - CHEB/ -3.784e-01 -7.126e-02 -3.009e-02 -3.702e-03 / - CHEB/ -1.105e-01 7.193e-02 2.652e-02 -8.237e-05 / - -! Reaction index: Chemkin #1614; RMG #78899 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(8883); -C6H8O(5069)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.677e+01 2.964e+00 -4.863e-01 -1.130e-01 / - CHEB/ 1.525e+01 3.535e-01 1.130e-01 -1.392e-02 / - CHEB/ -2.511e+00 2.089e-01 9.435e-02 1.798e-02 / - CHEB/ -7.729e-01 -1.955e-01 -7.024e-02 1.960e-04 / - CHEB/ -4.192e-01 -6.911e-02 -2.770e-02 -2.580e-03 / - CHEB/ -1.658e-01 7.749e-02 2.929e-02 5.126e-04 / - -! Reaction index: Chemkin #1615; RMG #78928 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(8883); -C6H8O(4568)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.648e+01 2.965e+00 -4.859e-01 -1.130e-01 / - CHEB/ 1.494e+01 3.546e-01 1.134e-01 -1.387e-02 / - CHEB/ -2.500e+00 2.089e-01 9.435e-02 1.797e-02 / - CHEB/ -7.943e-01 -1.956e-01 -7.031e-02 1.760e-04 / - CHEB/ -4.238e-01 -6.917e-02 -2.776e-02 -2.608e-03 / - CHEB/ -1.601e-01 7.737e-02 2.922e-02 4.961e-04 / - -! Reaction index: Chemkin #1616; RMG #81281 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(3458); -C6H8O(8883)(+M)<=>C6H8O(3458)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.574e+01 2.915e+00 -5.071e-01 -1.158e-01 / - CHEB/ 1.515e+01 3.006e-01 9.069e-02 -1.646e-02 / - CHEB/ -2.769e+00 2.040e-01 9.296e-02 1.852e-02 / - CHEB/ -6.431e-01 -1.902e-01 -6.664e-02 1.386e-03 / - CHEB/ -2.318e-01 -6.593e-02 -2.440e-02 -9.921e-04 / - CHEB/ -7.548e-02 8.259e-02 3.229e-02 1.484e-03 / - -! Reaction index: Chemkin #1617; RMG #81282 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(5080); -C6H8O(8883)(+M)<=>C6H8O(5080)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.646e+01 2.898e+00 -5.267e-01 -1.310e-01 / - CHEB/ 1.568e+01 2.994e-01 8.385e-02 -2.336e-02 / - CHEB/ -2.675e+00 1.677e-01 7.106e-02 9.251e-03 / - CHEB/ -7.906e-01 -2.133e-01 -8.022e-02 -3.514e-03 / - CHEB/ -4.050e-01 -6.875e-02 -2.720e-02 -2.253e-03 / - CHEB/ -1.664e-01 8.561e-02 3.384e-02 2.063e-03 / - -! Reaction index: Chemkin #1618; RMG #81283 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(4569); -C6H8O(8883)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.388e+01 2.864e+00 -5.200e-01 -1.121e-01 / - CHEB/ 1.375e+01 2.024e-01 6.223e-02 -1.258e-02 / - CHEB/ -3.605e+00 1.103e-01 5.786e-02 1.566e-02 / - CHEB/ -8.819e-01 -2.766e-01 -1.076e-01 -8.646e-03 / - CHEB/ -1.551e-01 -1.333e-01 -6.302e-02 -1.524e-02 / - CHEB/ 6.344e-02 5.817e-02 1.357e-02 -8.546e-03 / - -! Reaction index: Chemkin #1619; RMG #81277 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(3457); -C6H8O(8883)(+M)<=>C6H8O(3457)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.343e+01 3.192e+00 -3.735e-01 -8.271e-02 / - CHEB/ 1.576e+01 4.006e-01 1.327e-01 -1.187e-02 / - CHEB/ -2.812e+00 1.146e-01 7.601e-02 3.454e-02 / - CHEB/ -7.218e-01 -7.699e-02 -1.254e-02 1.359e-02 / - CHEB/ -2.860e-01 -1.726e-02 -2.132e-02 -1.397e-02 / - CHEB/ -1.427e-01 2.374e-02 9.975e-03 1.803e-03 / - -! Reaction index: Chemkin #1620; RMG #81275 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(1955); -C6H8O(8883)(+M)<=>C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.632e+00 3.254e+00 -2.544e-02 -8.892e-02 / - CHEB/ 6.534e-01 -1.391e-01 1.683e-01 5.161e-02 / - CHEB/ -2.882e-01 6.231e-03 -5.417e-02 4.868e-02 / - CHEB/ -2.633e-01 1.349e-01 -5.272e-02 1.068e-02 / - CHEB/ -2.087e-01 1.022e-01 -9.818e-03 -5.432e-03 / - CHEB/ -9.432e-02 3.238e-02 7.259e-03 -4.962e-03 / - -! Reaction index: Chemkin #1621; RMG #81285 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(5930); -C6H8O(8883)(+M)<=>C6H8O(5930)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.738e+00 1.409e+00 3.740e-02 -5.678e-02 / - CHEB/ 5.223e+00 1.013e-01 -2.267e-02 8.441e-02 / - CHEB/ 4.971e-02 2.523e-01 -1.113e-01 4.669e-03 / - CHEB/ -2.669e-01 1.621e-01 -7.264e-03 -3.404e-02 / - CHEB/ -1.589e-01 4.332e-02 3.315e-02 -8.802e-03 / - CHEB/ -4.968e-02 -4.136e-03 1.103e-02 6.876e-03 / - -! Reaction index: Chemkin #1622; RMG #80100 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(8883); -C6H8O(8620)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.164e+00 3.682e+00 4.462e-02 -8.908e-03 / - CHEB/ 1.131e+00 -3.885e-01 2.731e-02 4.194e-03 / - CHEB/ 2.646e-01 3.087e-02 -6.390e-02 2.357e-02 / - CHEB/ -1.284e-01 2.336e-01 -6.495e-02 8.442e-03 / - CHEB/ -1.816e-01 1.579e-01 -2.456e-03 -1.370e-02 / - CHEB/ -7.502e-02 9.954e-03 3.290e-02 -1.204e-02 / - -! Reaction index: Chemkin #1623; RMG #80110 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(8883); -C6H8O(6376)(+M)<=>C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.670e+00 3.599e+00 5.318e-02 -1.880e-02 / - CHEB/ 5.071e-01 -2.956e-01 -7.848e-03 1.704e-02 / - CHEB/ 3.869e-01 2.645e-01 -9.960e-02 3.418e-02 / - CHEB/ -2.686e-01 2.337e-01 -2.829e-02 -1.612e-02 / - CHEB/ -2.213e-01 2.084e-02 3.397e-02 -2.474e-02 / - CHEB/ -4.164e-02 -3.017e-02 1.871e-02 3.065e-03 / - -! Reaction index: Chemkin #1624; RMG #80378 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(7508); -C6H8O(8620)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.681e+01 3.303e+00 -3.219e-01 -7.153e-02 / - CHEB/ 1.570e+01 5.182e-01 1.905e-01 2.020e-03 / - CHEB/ -2.732e+00 1.337e-01 8.139e-02 3.258e-02 / - CHEB/ -8.758e-01 -9.560e-02 -2.342e-02 1.052e-02 / - CHEB/ -3.553e-01 -2.548e-02 -2.514e-02 -1.433e-02 / - CHEB/ -1.145e-01 1.637e-02 6.021e-03 5.146e-04 / - -! Reaction index: Chemkin #1625; RMG #80380 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1786); -C6H8O(8620)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.365e+00 1.672e+00 -7.131e-02 -2.385e-03 / - CHEB/ 1.363e+01 1.635e-01 -6.742e-03 -3.837e-03 / - CHEB/ -2.183e-01 7.665e-02 2.134e-02 -1.491e-02 / - CHEB/ -2.839e-01 3.115e-02 2.391e-02 4.196e-03 / - CHEB/ -1.495e-01 6.444e-03 6.969e-03 5.494e-03 / - CHEB/ -5.051e-02 -2.198e-03 -2.640e-03 5.044e-04 / - -! Reaction index: Chemkin #1626; RMG #80381 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1777); -C6H8O(8620)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.271e+01 1.838e+00 -7.022e-02 -2.493e-02 / - CHEB/ 1.636e+01 9.639e-02 3.173e-02 1.246e-02 / - CHEB/ -2.474e-01 2.736e-02 9.564e-03 -2.288e-03 / - CHEB/ -3.129e-01 9.397e-03 8.170e-03 2.333e-03 / - CHEB/ -1.781e-01 4.004e-04 2.325e-03 2.498e-03 / - CHEB/ -7.218e-02 -1.793e-03 -9.144e-04 5.434e-04 / - -! Reaction index: Chemkin #1627; RMG #80383 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1325); -C6H8O(8620)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.655e+01 1.288e+00 -3.007e-01 -5.241e-02 / - CHEB/ 1.940e+01 5.878e-01 1.809e-01 -1.918e-02 / - CHEB/ -6.604e-01 9.590e-03 4.447e-02 3.187e-02 / - CHEB/ -4.995e-01 -3.713e-02 -9.528e-03 6.161e-03 / - CHEB/ -2.370e-01 -7.280e-03 -8.143e-03 -3.696e-03 / - CHEB/ -6.910e-02 1.147e-02 2.634e-03 -2.194e-03 / - -! Reaction index: Chemkin #1628; RMG #80384 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), R1_44(40); C6H8O(8620), C5H5O(1347); -C6H8O(8620)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.248e+01 1.635e+00 -1.926e-01 -6.106e-02 / - CHEB/ 2.093e+01 2.426e-01 1.123e-01 2.159e-02 / - CHEB/ -2.451e+00 1.544e-01 7.904e-02 2.230e-02 / - CHEB/ -1.122e+00 -9.777e-02 -3.548e-02 2.297e-03 / - CHEB/ -3.958e-01 -2.367e-02 -1.542e-02 -6.131e-03 / - CHEB/ -7.626e-02 2.057e-02 5.270e-03 -3.118e-03 / - -! Reaction index: Chemkin #1629; RMG #80782 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(7508); -C6H8O(6376)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.408e+01 3.315e+00 -3.161e-01 -6.994e-02 / - CHEB/ 1.330e+01 5.286e-01 1.964e-01 4.062e-03 / - CHEB/ -2.932e+00 1.329e-01 8.103e-02 3.251e-02 / - CHEB/ -8.326e-01 -9.932e-02 -2.528e-02 1.015e-02 / - CHEB/ -3.442e-01 -2.656e-02 -2.565e-02 -1.440e-02 / - CHEB/ -1.376e-01 1.601e-02 5.762e-03 3.565e-04 / - -! Reaction index: Chemkin #1630; RMG #80783 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1786); -C6H8O(6376)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.912e+00 1.686e+00 -6.996e-02 -4.013e-03 / - CHEB/ 1.141e+01 1.764e-01 -2.222e-03 -4.812e-03 / - CHEB/ -3.548e-01 7.493e-02 2.357e-02 -1.322e-02 / - CHEB/ -2.173e-01 2.439e-02 2.291e-02 5.727e-03 / - CHEB/ -1.346e-01 9.245e-04 5.047e-03 5.859e-03 / - CHEB/ -7.975e-02 -4.826e-03 -3.758e-03 3.258e-04 / - -! Reaction index: Chemkin #1631; RMG #80784 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1777); -C6H8O(6376)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.010e+01 1.842e+00 -6.898e-02 -2.510e-02 / - CHEB/ 1.407e+01 1.007e-01 3.380e-02 1.274e-02 / - CHEB/ -4.163e-01 2.631e-02 1.012e-02 -1.528e-03 / - CHEB/ -2.588e-01 6.858e-03 7.573e-03 2.796e-03 / - CHEB/ -1.679e-01 -1.135e-03 1.624e-03 2.495e-03 / - CHEB/ -1.021e-01 -2.042e-03 -1.164e-03 3.765e-04 / - -! Reaction index: Chemkin #1632; RMG #80786 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1325); -C6H8O(6376)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.384e+01 1.300e+00 -2.954e-01 -5.133e-02 / - CHEB/ 1.702e+01 5.987e-01 1.873e-01 -1.717e-02 / - CHEB/ -8.717e-01 9.243e-03 4.490e-02 3.254e-02 / - CHEB/ -4.534e-01 -4.040e-02 -1.124e-02 5.843e-03 / - CHEB/ -2.207e-01 -9.334e-03 -9.407e-03 -4.220e-03 / - CHEB/ -9.250e-02 1.082e-02 2.330e-03 -2.296e-03 / - -! Reaction index: Chemkin #1633; RMG #80787 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), R1_44(40); C6H8O(6376), C5H5O(1347); -C6H8O(6376)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.967e+01 1.646e+00 -1.872e-01 -5.953e-02 / - CHEB/ 1.855e+01 2.420e-01 1.130e-01 2.269e-02 / - CHEB/ -2.667e+00 1.521e-01 7.829e-02 2.249e-02 / - CHEB/ -1.090e+00 -9.725e-02 -3.568e-02 1.900e-03 / - CHEB/ -3.866e-01 -2.348e-02 -1.538e-02 -6.191e-03 / - CHEB/ -9.772e-02 2.083e-02 5.533e-03 -2.952e-03 / - -! Reaction index: Chemkin #1634; RMG #81284 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(7508); -C6H8O(8883)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.784e+01 3.300e+00 -3.232e-01 -7.188e-02 / - CHEB/ 1.661e+01 5.158e-01 1.892e-01 1.569e-03 / - CHEB/ -2.617e+00 1.339e-01 8.145e-02 3.260e-02 / - CHEB/ -8.553e-01 -9.478e-02 -2.301e-02 1.060e-02 / - CHEB/ -3.931e-01 -2.522e-02 -2.502e-02 -1.432e-02 / - CHEB/ -1.502e-01 1.647e-02 6.089e-03 5.503e-04 / - -! Reaction index: Chemkin #1635; RMG #81286 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1786); -C6H8O(8883)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.325e+00 1.669e+00 -7.160e-02 -1.962e-03 / - CHEB/ 1.449e+01 1.602e-01 -7.779e-03 -3.537e-03 / - CHEB/ -1.181e-01 7.688e-02 2.078e-02 -1.528e-02 / - CHEB/ -2.691e-01 3.268e-02 2.409e-02 3.828e-03 / - CHEB/ -1.883e-01 7.773e-03 7.385e-03 5.380e-03 / - CHEB/ -8.489e-02 -1.503e-03 -2.380e-03 5.246e-04 / - -! Reaction index: Chemkin #1636; RMG #81287 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1777); -C6H8O(8883)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.371e+01 1.836e+00 -7.050e-02 -2.487e-02 / - CHEB/ 1.725e+01 9.532e-02 3.124e-02 1.242e-02 / - CHEB/ -1.395e-01 2.758e-02 9.427e-03 -2.459e-03 / - CHEB/ -2.952e-01 1.001e-02 8.304e-03 2.218e-03 / - CHEB/ -2.159e-01 8.057e-04 2.492e-03 2.487e-03 / - CHEB/ -1.063e-01 -1.693e-03 -8.477e-04 5.743e-04 / - -! Reaction index: Chemkin #1637; RMG #81289 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1325); -C6H8O(8883)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.758e+01 1.286e+00 -3.019e-01 -5.264e-02 / - CHEB/ 2.030e+01 5.852e-01 1.795e-01 -1.961e-02 / - CHEB/ -5.426e-01 9.573e-03 4.434e-02 3.172e-02 / - CHEB/ -4.797e-01 -3.643e-02 -9.163e-03 6.224e-03 / - CHEB/ -2.760e-01 -6.798e-03 -7.852e-03 -3.580e-03 / - CHEB/ -1.047e-01 1.165e-02 2.719e-03 -2.168e-03 / - -! Reaction index: Chemkin #1638; RMG #81290 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), R1_44(40); C6H8O(8883), C5H5O(1347); -C6H8O(8883)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.352e+01 1.633e+00 -1.938e-01 -6.140e-02 / - CHEB/ 2.183e+01 2.427e-01 1.121e-01 2.134e-02 / - CHEB/ -2.331e+00 1.549e-01 7.917e-02 2.225e-02 / - CHEB/ -1.099e+00 -9.790e-02 -3.544e-02 2.379e-03 / - CHEB/ -4.331e-01 -2.371e-02 -1.543e-02 -6.123e-03 / - CHEB/ -1.123e-01 2.050e-02 5.204e-03 -3.159e-03 / - -! Reaction index: Chemkin #1639; RMG #10309 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_2(6), 2BF(1); -! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -! Euclidian distance = 0 -! family: H_Abstraction -C5H6O3(1630)+2BF_radical_2(6)<=>C5H5O3(1621)+2BF(1) 6.648107e-06 4.906 -2.464 - -! Reaction index: Chemkin #1640; RMG #10310 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_1(4), 2BF(1); -! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] -! Euclidian distance = 0 -! family: H_Abstraction -C5H6O3(1630)+2BF_radical_1(4)<=>C5H5O3(1621)+2BF(1) 6.648107e-06 4.906 -2.464 - -! Reaction index: Chemkin #1641; RMG #10311 -! Template reaction: H_Abstraction -! Flux pairs: C5H5O3(1621), C5H6O3(1630); 2BF(1), 2BF_radical_3(8); -! Estimated using an average for rate rule [C/H2/CdCs;OOC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -C5H5O3(1621)+2BF(1)<=>C5H6O3(1630)+2BF_radical_3(8) 1.482000e-02 4.313 8.016 - -! Reaction index: Chemkin #1642; RMG #10312 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_0(2), 2BF(1); -! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -7.3 to -7.3 kJ/mol. -C5H6O3(1630)+2BF_radical_0(2)<=>C5H5O3(1621)+2BF(1) 6.391396e-04 4.352 -1.737 - -! Reaction index: Chemkin #1643; RMG #10313 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(10), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -C5H6O3(1630)+C8H11O(10)<=>C5H5O3(1621)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1644; RMG #10314 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(12), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -C5H6O3(1630)+C8H11O(12)<=>C5H5O3(1621)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1645; RMG #10315 -! Template reaction: H_Abstraction -! Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(14), 2BF(1); -! Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] -! Euclidian distance = 1.0 -! family: H_Abstraction -C5H6O3(1630)+C8H11O(14)<=>C5H5O3(1621)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1646; RMG #48466 -! PDep reaction: PDepNetwork #58 -! Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.178e+01 5.909e-01 -1.063e-01 1.104e-02 / - CHEB/ -9.280e-01 7.390e-01 -4.726e-02 -2.044e-02 / - CHEB/ -4.828e-01 2.977e-01 2.393e-02 -1.126e-02 / - CHEB/ -1.783e-01 5.743e-02 2.422e-02 4.788e-04 / - CHEB/ -3.408e-02 -1.530e-02 6.758e-03 2.849e-03 / - CHEB/ 9.333e-03 -1.628e-02 -2.086e-03 9.015e-04 / -DUPLICATE - -! Reaction index: Chemkin #1647; RMG #61228 -! PDep reaction: PDepNetwork #57 -! Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.178e+01 5.866e-01 -1.049e-01 1.075e-02 / - CHEB/ -9.285e-01 7.414e-01 -4.897e-02 -1.990e-02 / - CHEB/ -4.840e-01 2.995e-01 2.388e-02 -1.156e-02 / - CHEB/ -1.792e-01 5.867e-02 2.411e-02 4.400e-04 / - CHEB/ -3.306e-02 -1.641e-02 6.955e-03 2.916e-03 / - CHEB/ 1.112e-02 -1.824e-02 -1.736e-03 9.193e-04 / -DUPLICATE - -! Reaction index: Chemkin #1648; RMG #61304 -! PDep reaction: PDepNetwork #64 -! Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.922e+00 -8.036e-06 -5.607e-06 -3.166e-06 / - CHEB/ 8.188e+00 5.367e-06 3.745e-06 2.114e-06 / - CHEB/ 3.093e-01 -1.455e-07 -1.016e-07 -5.732e-08 / - CHEB/ 9.870e-02 1.818e-08 1.269e-08 7.162e-09 / - CHEB/ 3.144e-02 1.651e-08 1.152e-08 6.502e-09 / - CHEB/ 1.212e-02 3.126e-09 2.181e-09 1.231e-09 / -DUPLICATE - -! Reaction index: Chemkin #1649; RMG #76349 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), C5H6O3(1630); -C5H6O3(1629)(+M)<=>C5H6O3(1630)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.829e+01 3.548e+00 -1.656e-01 -1.445e-02 / - CHEB/ 1.977e+01 6.043e-01 2.165e-01 1.242e-02 / - CHEB/ -1.544e+00 -2.535e-01 -9.088e-02 -4.796e-03 / - CHEB/ -8.774e-01 -6.925e-02 -9.024e-03 1.362e-02 / - CHEB/ 3.564e-02 9.819e-02 3.013e-02 -4.970e-03 / - CHEB/ 9.751e-02 -6.344e-02 -3.331e-02 -1.079e-02 / - -! Reaction index: Chemkin #1650; RMG #81686 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1621); -C5H6O3(1629)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.515e+01 1.970e+00 -1.978e-02 -9.918e-03 / - CHEB/ 2.403e+01 2.052e-02 1.283e-02 6.102e-03 / - CHEB/ -1.949e+00 2.516e-02 1.718e-02 8.960e-03 / - CHEB/ -3.063e-01 -1.639e-02 -1.114e-02 -5.690e-03 / - CHEB/ -2.956e-02 -7.742e-03 -4.670e-03 -2.114e-03 / - CHEB/ -3.195e-02 7.176e-03 4.163e-03 1.660e-03 / - -! Reaction index: Chemkin #1651; RMG #81687 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1665); -C5H6O3(1629)(+M)<=>H_rad(19)+C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.754e+01 1.977e+00 -1.508e-02 -7.791e-03 / - CHEB/ 2.537e+01 1.545e-02 1.027e-02 5.276e-03 / - CHEB/ -1.587e+00 1.976e-02 1.301e-02 6.542e-03 / - CHEB/ -3.095e-01 -1.486e-02 -9.643e-03 -4.699e-03 / - CHEB/ -4.846e-02 -4.252e-03 -2.850e-03 -1.488e-03 / - CHEB/ -2.489e-02 5.549e-03 3.488e-03 1.580e-03 / - -! Reaction index: Chemkin #1652; RMG #81740 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C5H5O3(1621), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -C5H5O3(1621)+PB8(20)<=>C5H6O3(1630)+2BF(1) 1.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1653; RMG #81743 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C5H5O3(1665), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C5H5O3(1665)+PB8(20)<=>C5H6O3(1630)+2BF(1) 5.258140e+13 -0.550 0.000 - -! Reaction index: Chemkin #1654; RMG #81745 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C5H5O3(1621), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1621)+PB9(21)<=>C5H6O3(1630)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1655; RMG #81748 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C5H5O3(1665), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1665)+PB9(21)<=>C5H6O3(1630)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1656; RMG #81750 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C5H5O3(1621), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1621)+PB10(22)<=>C5H6O3(1630)+2BF(1) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1657; RMG #81753 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C5H5O3(1665), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1665)+PB10(22)<=>C5H6O3(1630)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1658; RMG #81755 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1621), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1621)+C8H13O(1335)<=>C5H6O3(1630)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1659; RMG #81758 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1665), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1665)+C8H13O(1335)<=>C5H6O3(1630)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1660; RMG #81760 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1621), C5H6O3(1630); -! From training reaction 244 used for Orad_O_H;OOC -! Exact match found for rate rule [Orad_O_H;OOC] -! Euclidian distance = 0 -! family: H_Abstraction -! Ea raised from -8.2 to -8.2 kJ/mol. -hydroperoxyl(17)+C5H5O3(1621)<=>O2(16)+C5H6O3(1630) 1.200000e+11 0.000 -1.950 - -! Reaction index: Chemkin #1661; RMG #81763 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1665), C5H6O3(1630); -! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C5H5O3(1665)<=>O2(16)+C5H6O3(1630) 2.547266e-02 4.126 10.322 - -! Reaction index: Chemkin #1662; RMG #81775 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), H2O2(28); C5H6O3(1630), C5H5O3(1621); -! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO -! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] -! Euclidian distance = 0 -! family: H_Abstraction -hydroperoxyl(17)+C5H6O3(1630)<=>H2O2(28)+C5H5O3(1621) 4.100000e+04 2.500 10.206 - -! Reaction index: Chemkin #1663; RMG #81778 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); C5H5O3(1665), C5H6O3(1630); -! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] -! Euclidian distance = 2.0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+C5H5O3(1665)<=>hydroperoxyl(17)+C5H6O3(1630) 8.750000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1664; RMG #81879 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1621)+2BF_radical_3(8)<=>C5H6O3(1630)+C8H10O(1422) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1665; RMG #81882 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1665)+2BF_radical_3(8)<=>C5H6O3(1630)+C8H10O(1422) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #1666; RMG #81884 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1621)+2BF_radical_2(6)<=>C5H6O3(1630)+C8H10O(1422) 2.000000e+10 -0.000 0.000 - -! Reaction index: Chemkin #1667; RMG #81887 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C5H5O3(1665)+2BF_radical_2(6)<=>C5H6O3(1630)+C8H10O(1422) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #1668; RMG #81916 -! Template reaction: Disproportionation -! Flux pairs: C5H5O3(1621), C5H6O3(1630); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C5H5O3(1621)<=>C3H6(177)+C5H6O3(1630) 2.059520e+14 -1.084 0.000 - -! Reaction index: Chemkin #1669; RMG #81919 -! Template reaction: Disproportionation -! Flux pairs: C5H5O3(1665), C5H6O3(1630); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C5H5O3(1665)<=>C3H6(177)+C5H6O3(1630) 2.105300e+14 -0.550 0.000 - -! Reaction index: Chemkin #1670; RMG #81921 -! Template reaction: Disproportionation -! Flux pairs: C5H5O3(1621), C5H6O3(1630); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C5H5O3(1621)<=>C3H6(177)+C5H6O3(1630) 4.338000e+13 0.000 5.227 - -! Reaction index: Chemkin #1671; RMG #81924 -! Template reaction: Disproportionation -! Flux pairs: C5H5O3(1665), C5H6O3(1630); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C5H5O3(1665)<=>C3H6(177)+C5H6O3(1630) 2.451708e+27 -4.376 4.045 - -! Reaction index: Chemkin #1672; RMG #81935 -! Template reaction: Disproportionation -! Flux pairs: C5H5O3(1621), C5H6O3(1630); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C5H5O3(1621)<=>C2H4(103)+C5H6O3(1630) 1.253070e+08 1.719 0.000 - -! Reaction index: Chemkin #1673; RMG #81938 -! Template reaction: Disproportionation -! Flux pairs: C5H5O3(1665), C5H6O3(1630); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C5H5O3(1665)<=>C2H4(103)+C5H6O3(1630) 2.330481e+15 -0.900 0.000 - -! Reaction index: Chemkin #1674; RMG #82003 -! PDep reaction: PDepNetwork #970 -! Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1621); -C5H6O3(1630)(+M)<=>H_rad(19)+C5H5O3(1621)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.515e+01 1.967e+00 -2.251e-02 -1.199e-02 / - CHEB/ 2.694e+01 1.937e-02 1.315e-02 7.023e-03 / - CHEB/ -2.393e-01 9.194e-03 6.137e-03 3.171e-03 / - CHEB/ -1.614e-02 -3.067e-03 -2.028e-03 -1.027e-03 / - CHEB/ 4.726e-02 -3.205e-03 -2.121e-03 -1.078e-03 / - CHEB/ 2.981e-02 -5.759e-04 -3.941e-04 -2.148e-04 / - -! Reaction index: Chemkin #1675; RMG #82004 -! PDep reaction: PDepNetwork #970 -! Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1665); -C5H6O3(1630)(+M)<=>H_rad(19)+C5H5O3(1665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.995e+01 1.994e+00 -4.295e-03 -2.390e-03 / - CHEB/ 3.096e+01 -9.317e-04 -6.340e-04 -3.406e-04 / - CHEB/ -3.623e-01 3.341e-03 2.317e-03 1.293e-03 / - CHEB/ 4.523e-02 -9.064e-04 -6.224e-04 -3.407e-04 / - CHEB/ 4.704e-02 -1.363e-03 -9.355e-04 -5.117e-04 / - CHEB/ 2.259e-02 -2.699e-04 -1.838e-04 -9.901e-05 / - -! Reaction index: Chemkin #1676; RMG #82073 -! PDep reaction: PDepNetwork #970 -! Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1620); -C5H6O3(1630)(+M)<=>H_rad(19)+C5H5O3(1620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.361e+01 1.988e+00 -7.981e-03 -4.217e-03 / - CHEB/ 3.120e+01 6.823e-03 4.579e-03 2.394e-03 / - CHEB/ -1.676e+00 1.156e-02 7.730e-03 4.013e-03 / - CHEB/ -4.654e-01 -7.259e-03 -4.780e-03 -2.403e-03 / - CHEB/ -6.406e-02 -3.451e-03 -2.327e-03 -1.229e-03 / - CHEB/ -9.643e-03 2.996e-03 1.916e-03 9.029e-04 / - -! Reaction index: Chemkin #1677; RMG #48436 -! Template reaction: Birad_recombination -! Flux pairs: C5H6O3(8642), C5H6O3(1630); -! Estimated from node Root_N-1R!H->C -C5H6O3(8642)<=>C5H6O3(1630) 2.180000e+16 0.000 0.000 - -! Reaction index: Chemkin #1678; RMG #82169 -! Template reaction: Birad_recombination -! Flux pairs: C5H6O3(8642), C5H6O3(14455); -! Estimated from node Root_N-1R!H->C -C5H6O3(8642)<=>C5H6O3(14455) 2.180000e+16 0.000 0.491 - -! Reaction index: Chemkin #1679; RMG #48469 -! PDep reaction: PDepNetwork #58 -! Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.478e-02 -6.175e-02 -4.054e-02 -2.027e-02 / - CHEB/ 8.142e+00 5.073e-02 3.320e-02 1.648e-02 / - CHEB/ -5.154e-02 1.610e-02 1.025e-02 4.809e-03 / - CHEB/ -2.388e-02 -8.463e-03 -5.320e-03 -2.413e-03 / - CHEB/ -2.280e-02 -5.590e-03 -3.554e-03 -1.665e-03 / - CHEB/ -1.657e-02 -4.373e-05 -1.094e-04 -1.382e-04 / -DUPLICATE - -! Reaction index: Chemkin #1680; RMG #61229 -! PDep reaction: PDepNetwork #57 -! Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.393e+00 -6.439e-01 -9.157e-02 -2.613e-03 / - CHEB/ 2.652e+00 1.581e+00 -3.657e-02 -5.966e-03 / - CHEB/ -3.242e-01 4.565e-01 1.409e-03 9.749e-03 / - CHEB/ -2.255e-01 5.356e-02 5.398e-03 9.994e-03 / - CHEB/ -1.413e-01 -2.318e-02 1.761e-02 7.425e-03 / - CHEB/ -8.986e-02 -2.061e-02 1.893e-02 5.002e-03 / -DUPLICATE - -! Reaction index: Chemkin #1681; RMG #76350 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), C5H6O3(8639); -C5H6O3(1629)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.655e+00 8.298e-01 -7.605e-02 1.616e-04 / - CHEB/ 1.324e+01 1.093e+00 -4.712e-02 -1.417e-02 / - CHEB/ -7.424e-01 4.133e-01 -1.890e-03 -5.530e-03 / - CHEB/ -3.128e-01 9.503e-02 -3.556e-03 -5.204e-04 / - CHEB/ -1.200e-01 6.879e-03 -1.918e-03 4.498e-04 / - CHEB/ -6.122e-02 -8.346e-03 1.370e-03 1.710e-03 / - -! Reaction index: Chemkin #1682; RMG #82027 -! PDep reaction: PDepNetwork #970 -! Flux pairs: C5H6O3(1630), C5H6O3(8639); -C5H6O3(1630)(+M)<=>C5H6O3(8639)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.237e+01 3.871e+00 -8.244e-02 -3.928e-02 / - CHEB/ 2.364e+01 1.366e-02 1.188e-02 8.390e-03 / - CHEB/ -5.423e-01 1.213e-02 8.859e-03 4.977e-03 / - CHEB/ -8.936e-02 -7.497e-03 -3.805e-03 -1.030e-03 / - CHEB/ -2.735e-02 -5.909e-03 -3.049e-03 -8.641e-04 / - CHEB/ -3.822e-02 3.169e-04 4.173e-04 3.250e-04 / - -! Reaction index: Chemkin #1683; RMG #82167 -! Template reaction: Birad_recombination -! Flux pairs: C5H6O3(8642), C5H6O3(8639); -! Estimated from node Root_N-1R!H->C -C5H6O3(8642)<=>C5H6O3(8639) 2.180000e+16 0.000 0.797 - -! Reaction index: Chemkin #1684; RMG #82279 -! PDep reaction: PDepNetwork #57 -! Flux pairs: hydroperoxyl(17), C5H6O3(14455); C5H5O(1326), C5H6O3(14455); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>C5H6O3(14455)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.512e+01 1.999e+00 -3.617e-04 -2.039e-04 / - CHEB/ 2.422e+01 -7.698e-04 -5.366e-04 -3.023e-04 / - CHEB/ -9.271e-01 -5.845e-04 -4.073e-04 -2.294e-04 / - CHEB/ -5.386e-01 -3.985e-04 -2.776e-04 -1.563e-04 / - CHEB/ -3.146e-01 -2.312e-04 -1.610e-04 -9.050e-05 / - CHEB/ -1.795e-01 -1.156e-04 -8.038e-05 -4.511e-05 / - -! Reaction index: Chemkin #1685; RMG #82324 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), C5H6O3(14455); -C5H6O3(1629)(+M)<=>C5H6O3(14455)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.209e+01 3.999e+00 -4.068e-04 -2.292e-04 / - CHEB/ 3.480e+01 -9.029e-04 -6.292e-04 -3.544e-04 / - CHEB/ -1.684e+00 -6.947e-04 -4.840e-04 -2.725e-04 / - CHEB/ -7.220e-01 -4.883e-04 -3.401e-04 -1.914e-04 / - CHEB/ -1.941e-01 -2.993e-04 -2.084e-04 -1.171e-04 / - CHEB/ 2.054e-02 -1.604e-04 -1.116e-04 -6.260e-05 / - -! Reaction index: Chemkin #1686; RMG #82369 -! PDep reaction: PDepNetwork #970 -! Flux pairs: C5H6O3(1630), C5H6O3(14455); -C5H6O3(1630)(+M)<=>C5H6O3(14455)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.672e+01 3.999e+00 -4.425e-04 -2.493e-04 / - CHEB/ 4.074e+01 -9.969e-04 -6.948e-04 -3.913e-04 / - CHEB/ -1.127e+00 -7.673e-04 -5.346e-04 -3.010e-04 / - CHEB/ -5.136e-01 -5.333e-04 -3.715e-04 -2.090e-04 / - CHEB/ -2.476e-01 -3.201e-04 -2.228e-04 -1.252e-04 / - CHEB/ -1.366e-01 -1.689e-04 -1.175e-04 -6.588e-05 / - -! Reaction index: Chemkin #1687; RMG #19563 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), NC3H7(175); C8H12O2(3210), C5H5O2(3323); -C8H12O2(3210)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.919e+01 1.945e-01 -3.468e-02 8.104e-04 / - CHEB/ 2.488e+01 3.620e-01 -6.140e-02 4.776e-04 / - CHEB/ -4.571e-01 2.910e-01 -4.137e-02 -2.071e-03 / - CHEB/ -2.662e-01 2.002e-01 -1.822e-02 -4.155e-03 / - CHEB/ -1.614e-01 1.160e-01 -5.147e-04 -4.425e-03 / - CHEB/ -9.180e-02 5.470e-02 7.900e-03 -2.946e-03 / - -! Reaction index: Chemkin #1688; RMG #20946 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), NC3H7(175); C8H12O2(2847), C5H5O2(3323); -C8H12O2(2847)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.598e+01 -9.572e-01 -2.929e-01 -1.550e-02 / - CHEB/ 2.737e+01 1.037e+00 7.630e-02 -2.937e-02 / - CHEB/ -8.934e-01 2.499e-01 4.489e-02 1.032e-02 / - CHEB/ -6.973e-01 1.171e-01 -1.517e-03 1.927e-02 / - CHEB/ -3.533e-01 7.244e-02 -7.426e-03 3.320e-03 / - CHEB/ -1.053e-01 2.536e-02 -2.100e-03 -1.826e-03 / - -! Reaction index: Chemkin #1689; RMG #21054 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), NC3H7(175); C8H12O2(2871), C5H5O2(3323); -C8H12O2(2871)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.458e+01 -6.970e-01 -2.136e-01 2.161e-02 / - CHEB/ 2.721e+01 1.122e+00 -1.056e-02 -6.363e-02 / - CHEB/ -4.378e-01 4.174e-01 3.825e-02 6.776e-03 / - CHEB/ -5.011e-01 1.747e-01 -1.373e-02 1.684e-02 / - CHEB/ -2.626e-01 7.316e-02 -1.426e-02 9.477e-04 / - CHEB/ -8.182e-02 1.705e-02 3.664e-03 -2.020e-03 / - -! Reaction index: Chemkin #1690; RMG #22682 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), NC3H7(175); C8H12O2(3189), C5H5O2(3323); -C8H12O2(3189)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.464e+01 2.740e-01 -4.836e-02 -2.751e-03 / - CHEB/ 1.429e+01 5.304e-01 -6.378e-02 2.233e-03 / - CHEB/ -3.389e-01 3.872e-01 -4.322e-02 -5.827e-03 / - CHEB/ -4.015e-01 2.408e-01 -7.238e-03 -6.377e-03 / - CHEB/ -2.056e-01 1.129e-01 1.300e-02 -5.092e-03 / - CHEB/ -4.796e-02 3.399e-02 1.710e-02 -1.960e-03 / - -! Reaction index: Chemkin #1691; RMG #22962 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), NC3H7(175); C8H12O2(3601), C5H5O2(3323); -C8H12O2(3601)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.964e+01 2.306e-01 -4.539e-02 -2.616e-03 / - CHEB/ 1.906e+01 4.581e-01 -5.872e-02 3.474e-03 / - CHEB/ -1.732e-01 3.423e-01 -4.445e-02 -4.443e-03 / - CHEB/ -4.553e-01 2.262e-01 -1.338e-02 -5.340e-03 / - CHEB/ -3.011e-01 1.189e-01 6.069e-03 -4.896e-03 / - CHEB/ -8.660e-02 4.659e-02 1.276e-02 -2.631e-03 / - -! Reaction index: Chemkin #1692; RMG #24426 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), NC3H7(175); C8H12O2(3525), C5H5O2(3323); -C8H12O2(3525)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.620e+01 -1.407e+00 -4.355e-01 1.105e-02 / - CHEB/ 2.760e+01 1.653e+00 1.360e-01 -9.383e-02 / - CHEB/ -5.159e-01 3.205e-01 8.340e-02 3.884e-02 / - CHEB/ -3.540e-01 4.058e-02 -3.652e-02 2.897e-02 / - CHEB/ -1.877e-01 3.699e-02 -2.742e-02 -3.317e-03 / - CHEB/ -1.171e-01 2.816e-02 8.237e-03 -3.785e-03 / - -! Reaction index: Chemkin #1693; RMG #25683 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), NC3H7(175); C8H12O2(4192), C5H5O2(3323); -C8H12O2(4192)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.962e+01 -1.808e+00 -4.983e-01 1.279e-02 / - CHEB/ 2.745e+01 1.470e+00 6.948e-02 -7.604e-02 / - CHEB/ -6.361e-01 2.365e-01 6.563e-02 1.566e-02 / - CHEB/ -5.533e-01 -6.404e-03 -5.607e-03 2.596e-02 / - CHEB/ -2.762e-01 4.793e-02 -1.606e-02 2.163e-03 / - CHEB/ -1.091e-01 7.528e-02 5.096e-03 -6.233e-03 / - -! Reaction index: Chemkin #1694; RMG #57224 -! PDep reaction: PDepNetwork #760 -! Flux pairs: C7H12O(3335), C5H5O2(3323); CO(108), NC3H7(175); -CO(108)+C7H12O(3335)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.863e+01 -1.596e+00 -5.124e-02 -9.373e-04 / - CHEB/ 2.949e+01 7.123e-01 -7.878e-02 -4.405e-03 / - CHEB/ 3.380e-01 4.787e-01 -2.575e-02 -8.630e-03 / - CHEB/ -3.143e-01 2.267e-01 1.976e-02 -8.816e-03 / - CHEB/ -1.730e-01 5.365e-02 3.464e-02 -3.850e-03 / - CHEB/ -1.881e-02 -1.715e-02 2.372e-02 1.937e-03 / - -! Reaction index: Chemkin #1695; RMG #62582 -! PDep reaction: PDepNetwork #798 -! Flux pairs: C8H10O(1422), C5H5O2(3323); H2O(27), NC3H7(175); -H2O(27)+C8H10O(1422)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.539e+01 -2.282e+00 -2.676e-01 -1.648e-02 / - CHEB/ 2.856e+01 1.172e+00 1.004e-01 -1.263e-02 / - CHEB/ 2.257e-02 3.240e-01 -8.111e-03 2.918e-02 / - CHEB/ -5.234e-01 1.186e-01 -2.685e-02 -1.903e-03 / - CHEB/ -2.725e-01 6.583e-02 1.077e-02 -1.438e-02 / - CHEB/ -6.006e-02 3.111e-02 2.742e-02 -2.918e-03 / - -! Reaction index: Chemkin #1696; RMG #82174 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C5H5O2(3323), C5H6O3(8642); OH_rad(18), C5H6O3(8642); -! Estimated using template [Od_CO-CdH;YJ] for rate rule [Od_CO-CdH;OJ_pri] -! Euclidian distance = 2.0 -! family: R_Addition_MultipleBond -! Ea raised from 46.9 to 52.4 kJ/mol to match endothermicity of reaction. -OH_rad(18)+C5H5O2(3323)<=>C5H6O3(8642) 3.730000e+05 2.530 12.533 - -! Reaction index: Chemkin #1697; RMG #82446 -! PDep reaction: PDepNetwork #1019 -! Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1347); -C5H5O2(3323)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.678e+01 1.996e+00 -2.613e-03 -1.344e-03 / - CHEB/ 3.491e+01 -7.410e-04 -5.249e-04 -3.028e-04 / - CHEB/ -6.699e-01 4.293e-03 2.834e-03 1.433e-03 / - CHEB/ -1.897e-01 8.242e-04 5.810e-04 3.321e-04 / - CHEB/ -1.125e-01 -1.037e-03 -6.625e-04 -3.108e-04 / - CHEB/ -1.005e-01 1.598e-04 9.878e-05 4.353e-05 / - -! Reaction index: Chemkin #1698; RMG #78710 -! PDep reaction: PDepNetwork #958 -! Flux pairs: C6H8(6849), C6H8(14272); -C6H8(6849)(+M)<=>C6H8(14272)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.155e+00 2.178e+00 -3.528e-01 -5.402e-02 / - CHEB/ -1.312e-01 4.803e-01 1.182e-01 -2.410e-03 / - CHEB/ -7.682e-02 -4.541e-02 3.530e-02 3.165e-02 / - CHEB/ -8.540e-02 4.677e-02 -4.298e-02 1.791e-02 / - CHEB/ -1.431e-01 1.364e-01 -3.739e-02 -6.717e-03 / - CHEB/ -1.199e-01 9.748e-02 2.503e-03 -1.877e-02 / - -! Reaction index: Chemkin #1699; RMG #82618 -! PDep reaction: PDepNetwork #1022 -! Flux pairs: C6H8(14272), cC6H8-13(1049); -C6H8(14272)(+M)<=>cC6H8-13(1049)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.390e+00 5.660e-01 -4.078e-01 -5.899e-02 / - CHEB/ 2.805e+00 1.117e+00 4.612e-02 -1.605e-02 / - CHEB/ -3.911e-01 2.815e-01 3.807e-02 1.524e-02 / - CHEB/ -2.152e-01 9.402e-02 4.524e-03 9.971e-03 / - CHEB/ -1.354e-01 5.968e-02 -6.673e-04 1.088e-03 / - CHEB/ -7.708e-02 3.434e-02 2.043e-03 -1.691e-03 / - -! Reaction index: Chemkin #1700; RMG #82212 -! Template reaction: intra_H_migration -! Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14491); -! Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_2;C_rad_out_2H;Cd_H_out_singleNd] -! Euclidian distance = 1.4142135623730951 -! family: intra_H_migration -C5H6O3(8642)<=>OH_rad(18)+C5H5O2(14491) 2.190000e+05 1.761 38.275 - -! Reaction index: Chemkin #1701; RMG #82476 -! PDep reaction: PDepNetwork #1019 -! Flux pairs: C5H5O2(3323), C5H5O2(14491); -C5H5O2(3323)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.632e+00 5.711e-01 -3.008e-01 -5.898e-02 / - CHEB/ 3.396e+00 1.077e+00 -1.411e-01 -2.574e-02 / - CHEB/ -5.881e-01 4.364e-01 2.752e-02 -1.110e-02 / - CHEB/ -3.093e-01 1.343e-01 3.456e-02 7.107e-03 / - CHEB/ -1.545e-01 5.542e-02 9.758e-03 5.123e-03 / - CHEB/ -7.235e-02 2.808e-02 2.939e-03 -5.354e-04 / - -! Reaction index: Chemkin #1702; RMG #83005 -! PDep reaction: PDepNetwork #1023 -! Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1347); -C5H5O2(14491)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.471e+01 1.989e+00 -7.884e-03 -4.398e-03 / - CHEB/ 4.656e+01 1.699e-03 1.176e-03 6.542e-04 / - CHEB/ -1.036e+00 2.378e-03 1.651e-03 9.236e-04 / - CHEB/ -1.628e-01 4.779e-04 3.300e-04 1.826e-04 / - CHEB/ -2.622e-02 1.096e-04 7.480e-05 4.040e-05 / - CHEB/ -2.879e-02 3.770e-04 2.612e-04 1.455e-04 / - -! Reaction index: Chemkin #1703; RMG #78731 -! PDep reaction: PDepNetwork #958 -! Flux pairs: C6H8(6849), C6H8(1196); -C6H8(6849)(+M)<=>C6H8(1196)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.221e+00 1.159e+00 -2.452e-01 -4.533e-02 / - CHEB/ 1.022e+00 -2.664e-01 -9.498e-03 4.234e-02 / - CHEB/ 5.526e-01 1.179e-01 -1.299e-01 2.717e-02 / - CHEB/ 4.909e-02 3.478e-01 -8.626e-02 -1.664e-02 / - CHEB/ -1.346e-01 2.218e-01 2.007e-02 -3.384e-02 / - CHEB/ -9.984e-02 1.143e-02 5.862e-02 -9.297e-03 / - -! Reaction index: Chemkin #1704; RMG #83068 -! PDep reaction: PDepNetwork #1027 -! Flux pairs: C6H8(1196), cC6H8-13(1049); -C6H8(1196)(+M)<=>cC6H8-13(1049)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.072e+00 -9.940e-02 -2.212e-01 -2.094e-02 / - CHEB/ 8.440e+00 8.041e-01 7.577e-02 6.737e-02 / - CHEB/ 6.369e-02 3.820e-01 -2.033e-02 2.457e-02 / - CHEB/ -4.131e-02 1.159e-01 -4.593e-02 -1.147e-02 / - CHEB/ -7.892e-02 -6.138e-03 -2.816e-02 -1.635e-02 / - CHEB/ -4.726e-02 -1.697e-02 2.148e-04 -6.474e-03 / - -! Reaction index: Chemkin #1705; RMG #82591 -! PDep reaction: PDepNetwork #1022 -! Flux pairs: C6H8(14272), C6H8(1196); -C6H8(14272)(+M)<=>C6H8(1196)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.045e+00 3.376e-01 -3.524e-01 -2.314e-02 / - CHEB/ 4.218e+00 7.575e-01 1.119e-01 4.275e-02 / - CHEB/ 5.334e-01 1.295e-01 1.675e-02 4.102e-02 / - CHEB/ 1.645e-01 1.091e-01 -6.384e-02 5.559e-04 / - CHEB/ -1.079e-01 1.216e-01 -4.677e-02 -2.578e-02 / - CHEB/ -1.645e-01 5.775e-02 7.166e-03 -2.247e-02 / - -! Reaction index: Chemkin #1706; RMG #83397 -! PDep reaction: PDepNetwork #956 -! Flux pairs: C6H8O(1955), C6H8O(6376); O2(16), O2(16); -O2(16)+C6H8O(1955)(+M)<=>O2(16)+C6H8O(6376)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.058e+01 -2.634e-06 -1.838e-06 -1.037e-06 / - CHEB/ 2.968e+01 1.758e-06 1.226e-06 6.923e-07 / - CHEB/ 1.471e-01 -4.746e-08 -3.312e-08 -1.870e-08 / - CHEB/ 4.093e-02 6.096e-09 4.253e-09 2.401e-09 / - CHEB/ 1.599e-02 5.387e-09 3.759e-09 2.122e-09 / - CHEB/ 6.357e-03 1.004e-09 7.004e-10 3.954e-10 / - -! Reaction index: Chemkin #1707; RMG #83398 -! PDep reaction: PDepNetwork #956 -! Flux pairs: C6H8O(1955), C6H8O(8620); O2(16), O2(16); -O2(16)+C6H8O(1955)(+M)<=>O2(16)+C6H8O(8620)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.650e+01 -2.634e-06 -1.838e-06 -1.037e-06 / - CHEB/ 3.256e+01 1.758e-06 1.226e-06 6.923e-07 / - CHEB/ 4.954e-01 -4.748e-08 -3.313e-08 -1.870e-08 / - CHEB/ 8.144e-02 6.097e-09 4.254e-09 2.402e-09 / - CHEB/ 1.740e-02 5.389e-09 3.760e-09 2.123e-09 / - CHEB/ 6.267e-03 1.004e-09 7.008e-10 3.956e-10 / - -! Reaction index: Chemkin #1708; RMG #83399 -! PDep reaction: PDepNetwork #956 -! Flux pairs: C6H8O(1955), C6H8O(8883); O2(16), O2(16); -O2(16)+C6H8O(1955)(+M)<=>O2(16)+C6H8O(8883)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.650e+01 -2.634e-06 -1.838e-06 -1.037e-06 / - CHEB/ 3.256e+01 1.758e-06 1.226e-06 6.923e-07 / - CHEB/ 4.954e-01 -4.748e-08 -3.313e-08 -1.870e-08 / - CHEB/ 8.144e-02 6.097e-09 4.254e-09 2.402e-09 / - CHEB/ 1.740e-02 5.389e-09 3.760e-09 2.123e-09 / - CHEB/ 6.267e-03 1.004e-09 7.008e-10 3.956e-10 / - -! Reaction index: Chemkin #1709; RMG #82201 -! Template reaction: intra_H_migration -! Flux pairs: C5H6O3(8642), OH_rad(18); C5H6O3(8642), C5H5O2(14481); -! Estimated using template [R4H_RSR;C_rad_out_2H;XH_out] for rate rule [R4H_SSD;C_rad_out_2H;XH_out] -! Euclidian distance = 2.0 -! family: intra_H_migration -C5H6O3(8642)<=>OH_rad(18)+C5H5O2(14481) 2.891687e+03 2.435 21.873 - -! Reaction index: Chemkin #1710; RMG #83902 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), C5H5O2(3323); -C5H5O2(14481)(+M)<=>C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.430e+00 2.412e+00 -2.266e-01 -6.255e-02 / - CHEB/ 3.047e+00 8.422e-01 -4.306e-02 -1.673e-02 / - CHEB/ -4.379e-01 3.096e-01 6.670e-02 2.876e-03 / - CHEB/ -2.491e-01 9.105e-02 3.903e-02 1.579e-02 / - CHEB/ -1.348e-01 4.854e-02 6.926e-03 7.090e-03 / - CHEB/ -6.803e-02 2.366e-02 4.330e-03 -1.272e-03 / - -! Reaction index: Chemkin #1711; RMG #83885 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), C5H5O2(14491); -C5H5O2(14481)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.574e+00 1.943e+00 -1.520e-01 -5.464e-02 / - CHEB/ -8.570e-01 2.477e-01 -5.259e-02 6.347e-05 / - CHEB/ -4.556e-01 2.154e-01 -1.431e-02 4.800e-03 / - CHEB/ -2.611e-01 1.380e-01 5.691e-03 3.929e-03 / - CHEB/ -1.354e-01 6.179e-02 1.051e-02 1.967e-03 / - CHEB/ -5.548e-02 1.507e-02 7.706e-03 9.951e-04 / - -! Reaction index: Chemkin #1712; RMG #83975 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1347); -C5H5O2(14481)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.680e+01 1.988e+00 -8.146e-03 -4.551e-03 / - CHEB/ 3.421e+01 2.381e-03 1.647e-03 9.136e-04 / - CHEB/ -8.848e-01 2.937e-03 2.038e-03 1.139e-03 / - CHEB/ -2.229e-01 1.012e-03 7.017e-04 3.912e-04 / - CHEB/ -5.789e-02 2.489e-04 1.721e-04 9.544e-05 / - CHEB/ -5.380e-02 3.411e-04 2.368e-04 1.323e-04 / - -! Reaction index: Chemkin #1713; RMG #84067 -! PDep reaction: PDepNetwork #974 -! Flux pairs: C5H6O3(1630), C5H5O3(1619); O2(16), hydroperoxyl(17); -O2(16)+C5H6O3(1630)(+M)<=>hydroperoxyl(17)+C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.651e+00 -2.474e-06 -1.726e-06 -9.745e-07 / - CHEB/ 1.520e+01 -1.091e-07 -7.610e-08 -4.296e-08 / - CHEB/ 7.945e-02 -5.139e-07 -3.586e-07 -2.024e-07 / - CHEB/ 3.437e-02 -2.526e-07 -1.762e-07 -9.949e-08 / - CHEB/ 2.145e-02 -1.564e-07 -1.091e-07 -6.162e-08 / - CHEB/ 9.218e-03 -8.802e-08 -6.142e-08 -3.467e-08 / - -! Reaction index: Chemkin #1714; RMG #84136 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -C6H7O(1786)+PB8(20)<=>C6H8O(1955)+2BF(1) 5.258140e+13 -0.550 0.584 - -! Reaction index: Chemkin #1715; RMG #84137 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C6H7O(1777), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -C6H7O(1777)+PB8(20)<=>C6H8O(1955)+2BF(1) 7.830000e+11 0.000 0.000 - -! Reaction index: Chemkin #1716; RMG #84141 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+PB9(21)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1717; RMG #84142 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C6H7O(1777), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+PB9(21)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1718; RMG #84146 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+PB10(22)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1719; RMG #84147 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C6H7O(1777), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+PB10(22)<=>C6H8O(1955)+2BF(1) 1.350000e+03 2.700 0.000 - -! Reaction index: Chemkin #1720; RMG #84151 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+C8H13O(1335)<=>C6H8O(1955)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1721; RMG #84152 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1777), C6H8O(1955); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+C8H13O(1335)<=>C6H8O(1955)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1722; RMG #84160 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), H2O2(28); C6H8O(1809), C6H7O(1786); -! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C6H8O(1809)<=>H2O2(28)+C6H7O(1786) 2.743822e-03 4.451 7.588 - -! Reaction index: Chemkin #1723; RMG #84161 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(28), hydroperoxyl(17); C6H7O(1325), C6H8O(1809); -! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+C6H7O(1325)<=>hydroperoxyl(17)+C6H8O(1809) 1.773899e+00 3.328 1.143 - -! Reaction index: Chemkin #1724; RMG #84197 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H8O(1809); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C6H7O(1786)<=>C3H6(177)+C6H8O(1809) 2.105300e+14 -0.550 0.107 - -! Reaction index: Chemkin #1725; RMG #84198 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C6H7O(1325)<=>C3H6(177)+C6H8O(1809) 2.900000e+12 0.000 0.000 - -! Reaction index: Chemkin #1726; RMG #84202 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H8O(1809); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C6H7O(1786)<=>C3H6(177)+C6H8O(1809) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #1727; RMG #84203 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C6H7O(1325)<=>C3H6(177)+C6H8O(1809) 3.000000e+11 0.000 0.000 - -! Reaction index: Chemkin #1728; RMG #72004 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), C8H11O(13262); -C8H11O(7414)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.321e-01 -1.068e+00 -2.300e-01 2.054e-02 / - CHEB/ 7.722e+00 1.460e+00 -2.859e-01 -7.456e-03 / - CHEB/ -3.068e-01 8.004e-01 -6.221e-02 -3.783e-02 / - CHEB/ -2.843e-01 3.556e-01 2.727e-02 -2.236e-02 / - CHEB/ -1.231e-01 1.558e-01 2.800e-02 -3.130e-03 / - CHEB/ -7.839e-02 7.420e-02 1.456e-02 2.075e-03 / - -! Reaction index: Chemkin #1729; RMG #72110 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), C8H11O(13262); -2BF_radical_0(2)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.628e+01 -2.389e+00 -1.648e+00 -7.301e-02 / - CHEB/ 1.720e+01 3.137e+00 4.206e-01 -1.221e-01 / - CHEB/ -6.942e-01 6.838e-01 2.353e-01 4.959e-03 / - CHEB/ -2.948e-01 4.133e-01 7.384e-02 -5.374e-03 / - CHEB/ -1.428e-01 1.903e-01 3.302e-02 -5.177e-03 / - CHEB/ -1.447e-01 1.347e-02 2.395e-02 3.682e-03 / - -! Reaction index: Chemkin #1730; RMG #72143 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), C8H11O(13262); -2BF_radical_1(4)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.732e+01 -2.413e+00 -1.544e+00 -7.467e-02 / - CHEB/ 1.681e+01 3.226e+00 4.137e-01 -1.143e-01 / - CHEB/ -6.387e-01 6.034e-01 1.980e-01 1.473e-02 / - CHEB/ -2.363e-01 3.926e-01 6.677e-02 -1.840e-04 / - CHEB/ -1.846e-01 2.354e-01 3.543e-02 -5.187e-03 / - CHEB/ -1.846e-01 4.703e-02 2.282e-02 5.260e-04 / - -! Reaction index: Chemkin #1731; RMG #72176 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), C8H11O(13262); -2BF_radical_2(6)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.551e+01 -3.204e+00 -1.219e+00 -2.803e-04 / - CHEB/ 1.645e+01 3.122e+00 1.836e-01 -1.072e-01 / - CHEB/ -7.636e-01 7.498e-01 1.387e-01 6.067e-03 / - CHEB/ -2.808e-01 4.153e-01 3.524e-02 6.867e-03 / - CHEB/ -1.518e-01 2.379e-01 1.783e-02 -1.040e-02 / - CHEB/ -1.546e-01 5.883e-02 2.107e-02 -6.588e-03 / - -! Reaction index: Chemkin #1732; RMG #72209 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), C8H11O(13262); -2BF_radical_3(8)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.132e+01 -3.313e+00 -1.390e+00 -5.292e-02 / - CHEB/ 2.159e+01 3.468e+00 2.476e-01 -1.061e-01 / - CHEB/ -6.938e-01 7.073e-01 2.038e-01 7.549e-03 / - CHEB/ -1.583e-01 3.096e-01 8.060e-02 2.211e-03 / - CHEB/ -8.390e-02 1.721e-01 2.114e-02 -9.731e-04 / - CHEB/ -1.552e-01 5.225e-02 6.155e-03 2.549e-03 / - -! Reaction index: Chemkin #1733; RMG #72242 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), C8H11O(13262); -C8H11O(10)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.457e+00 -1.474e+00 -1.459e+00 -1.097e-01 / - CHEB/ 1.133e+01 2.975e+00 3.795e-01 -1.108e-01 / - CHEB/ -7.277e-01 5.550e-01 2.299e-01 1.849e-02 / - CHEB/ -2.366e-01 3.234e-01 7.577e-02 1.759e-03 / - CHEB/ -7.179e-02 1.779e-01 3.378e-02 -7.137e-03 / - CHEB/ -1.235e-01 2.757e-02 2.460e-02 1.644e-03 / - -! Reaction index: Chemkin #1734; RMG #72275 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), C8H11O(13262); -C8H11O(12)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.569e+00 -1.363e+00 -1.577e+00 -1.316e-01 / - CHEB/ 9.756e+00 2.780e+00 4.642e-01 -1.037e-01 / - CHEB/ -4.098e-01 4.339e-01 1.667e-01 1.197e-02 / - CHEB/ -1.635e-01 3.275e-01 8.124e-02 2.526e-03 / - CHEB/ -1.973e-01 2.024e-01 5.165e-02 -2.598e-03 / - CHEB/ -1.922e-01 4.134e-02 2.685e-02 1.065e-03 / - -! Reaction index: Chemkin #1735; RMG #72308 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), C8H11O(13262); -C8H11O(14)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.404e+00 -2.331e+00 -1.434e+00 -1.441e-02 / - CHEB/ 9.775e+00 2.950e+00 2.529e-01 -1.412e-01 / - CHEB/ -6.452e-01 6.918e-01 1.924e-01 -1.325e-02 / - CHEB/ -2.845e-01 3.931e-01 6.199e-02 -5.142e-03 / - CHEB/ -1.995e-01 2.070e-01 2.814e-02 -6.039e-03 / - CHEB/ -1.777e-01 3.804e-02 2.344e-02 1.701e-03 / - -! Reaction index: Chemkin #1736; RMG #72341 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), C8H11O(13262); -C8H11O(1442)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.641e+01 -3.504e+00 -1.315e+00 5.407e-03 / - CHEB/ 1.721e+01 3.250e+00 2.247e-01 -1.212e-01 / - CHEB/ -5.985e-01 7.755e-01 1.475e-01 4.094e-03 / - CHEB/ -2.564e-01 4.351e-01 3.725e-02 2.990e-03 / - CHEB/ -1.921e-01 2.409e-01 2.078e-02 -7.923e-03 / - CHEB/ -1.890e-01 5.689e-02 2.269e-02 -3.765e-03 / - -! Reaction index: Chemkin #1737; RMG #72374 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), C8H11O(13262); -C8H11O(1433)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.521e+01 -3.695e+00 -1.464e+00 -5.492e-02 / - CHEB/ 1.595e+01 3.355e+00 2.652e-01 -1.085e-01 / - CHEB/ -7.722e-01 8.257e-01 1.724e-01 1.072e-02 / - CHEB/ -2.293e-01 4.690e-01 5.559e-02 6.605e-03 / - CHEB/ -1.288e-01 2.358e-01 2.118e-02 -7.560e-03 / - CHEB/ -1.621e-01 4.130e-02 1.756e-02 -4.199e-03 / - -! Reaction index: Chemkin #1738; RMG #72407 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C3H6(177), C8H11O(13262); C5H5O(1326), C8H11O(13262); -C3H6(177)+C5H5O(1326)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.628e+01 -3.840e+00 -1.443e+00 -8.774e-02 / - CHEB/ 1.497e+01 3.324e+00 4.448e-01 -9.949e-02 / - CHEB/ -5.357e-01 5.510e-01 1.898e-01 6.158e-03 / - CHEB/ -1.061e-01 3.477e-01 7.312e-02 -5.007e-05 / - CHEB/ -6.350e-02 1.947e-01 3.813e-02 -2.435e-03 / - CHEB/ -1.271e-01 2.182e-02 2.027e-02 1.423e-03 / - -! Reaction index: Chemkin #1739; RMG #72440 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), C8H11O(13262); -C8H11O(1346)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.583e+00 -1.834e+00 -1.248e+00 -1.787e-03 / - CHEB/ 4.349e+00 2.989e+00 1.667e-01 -1.541e-01 / - CHEB/ -5.466e-01 6.595e-01 1.803e-01 -1.155e-02 / - CHEB/ -1.967e-01 3.350e-01 6.833e-02 -5.064e-03 / - CHEB/ -1.388e-01 1.704e-01 3.614e-02 -5.153e-03 / - CHEB/ -1.290e-01 3.143e-02 2.685e-02 1.004e-03 / - -! Reaction index: Chemkin #1740; RMG #72473 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), C8H11O(13262); -C8H11O(1730)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.051e+00 -1.557e+00 -1.185e+00 -1.673e-02 / - CHEB/ 3.391e+00 3.047e+00 2.265e-01 -1.396e-01 / - CHEB/ -6.873e-01 6.532e-01 2.021e-01 2.585e-03 / - CHEB/ -1.915e-01 3.225e-01 7.277e-02 2.001e-03 / - CHEB/ -8.958e-02 1.667e-01 3.192e-02 -4.216e-03 / - CHEB/ -1.158e-01 3.354e-02 2.182e-02 -7.830e-04 / - -! Reaction index: Chemkin #1741; RMG #72506 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), C8H11O(13262); -C8H11O(3608)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.307e+00 -1.293e+00 -1.096e+00 2.895e-02 / - CHEB/ 3.591e+00 2.615e+00 9.044e-02 -1.589e-01 / - CHEB/ -4.481e-01 6.867e-01 1.737e-01 -2.087e-02 / - CHEB/ -2.038e-01 3.147e-01 7.018e-02 -4.769e-03 / - CHEB/ -1.350e-01 1.612e-01 3.626e-02 -4.393e-03 / - CHEB/ -1.160e-01 4.045e-02 2.989e-02 1.188e-03 / - -! Reaction index: Chemkin #1742; RMG #72539 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), C8H11O(13262); -C8H11O(3731)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.291e+00 -1.378e+00 -6.890e-01 6.627e-02 / - CHEB/ 2.516e+00 2.557e+00 -2.331e-01 -1.310e-01 / - CHEB/ -5.276e-01 7.844e-01 1.357e-01 -5.792e-02 / - CHEB/ -2.239e-01 2.649e-01 8.023e-02 9.796e-04 / - CHEB/ -7.186e-02 1.301e-01 2.724e-02 3.407e-03 / - CHEB/ -7.044e-02 5.306e-02 1.725e-02 7.871e-05 / - -! Reaction index: Chemkin #1743; RMG #86167 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), C8H11O(8514); -C8H11O(13262)(+M)<=>C8H11O(8514)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.535e+00 4.753e-01 -1.134e-01 4.850e-03 / - CHEB/ 6.895e+00 8.160e-01 -1.744e-01 -1.090e-03 / - CHEB/ -4.424e-01 5.288e-01 -7.422e-02 -1.540e-02 / - CHEB/ -2.794e-01 2.714e-01 -3.839e-03 -1.640e-02 / - CHEB/ -1.605e-01 1.246e-01 1.639e-02 -7.700e-03 / - CHEB/ -9.534e-02 6.259e-02 1.131e-02 -5.064e-04 / - -! Reaction index: Chemkin #1744; RMG #86279 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(7420); -C8H11O(13262)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.586e+01 -1.372e+00 -9.975e-01 -1.037e-02 / - CHEB/ 2.212e+01 2.231e+00 3.442e-01 -1.751e-01 / - CHEB/ -3.096e-01 3.658e-01 2.315e-01 3.388e-02 / - CHEB/ -1.642e-01 8.751e-02 6.063e-02 2.805e-02 / - CHEB/ -7.409e-02 1.121e-01 2.233e-02 -1.599e-03 / - CHEB/ -8.386e-02 4.940e-02 1.961e-02 9.264e-04 / - -! Reaction index: Chemkin #1745; RMG #86280 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1374); -C8H11O(13262)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.669e+01 -3.583e+00 -1.518e+00 -1.067e-01 / - CHEB/ 2.461e+01 3.636e+00 4.520e-01 -1.638e-01 / - CHEB/ -1.001e-01 5.034e-01 2.839e-01 2.159e-02 / - CHEB/ -8.957e-02 2.214e-01 1.101e-01 1.899e-02 / - CHEB/ -7.833e-02 1.467e-01 4.070e-02 1.474e-03 / - CHEB/ -1.441e-01 4.112e-04 1.780e-02 6.219e-03 / - -! Reaction index: Chemkin #1746; RMG #86281 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), C2H4(103); C8H11O(13262), C6H7O(1325); -C8H11O(13262)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.610e+01 -3.725e+00 -1.638e+00 -1.136e-01 / - CHEB/ 2.499e+01 3.566e+00 5.362e-01 -1.579e-01 / - CHEB/ -2.434e-01 5.767e-01 2.954e-01 2.840e-02 / - CHEB/ -1.179e-01 2.487e-01 8.690e-02 1.114e-02 / - CHEB/ -7.588e-02 1.416e-01 3.659e-02 -2.528e-03 / - CHEB/ -1.399e-01 1.200e-03 2.202e-02 6.533e-03 / - -! Reaction index: Chemkin #1747; RMG #86282 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1397); -C8H11O(13262)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.551e+01 -4.545e+00 -1.220e+00 -9.693e-03 / - CHEB/ 2.377e+01 3.769e+00 2.495e-01 -1.563e-01 / - CHEB/ -3.958e-01 7.326e-01 1.724e-01 1.037e-02 / - CHEB/ -1.355e-01 2.806e-01 3.871e-02 1.141e-02 / - CHEB/ -8.176e-02 1.927e-01 2.830e-02 -1.412e-02 / - CHEB/ -1.482e-01 3.989e-02 3.238e-02 -6.354e-03 / - -! Reaction index: Chemkin #1748; RMG #86284 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1422); -C8H11O(13262)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.572e+01 -4.475e+00 -1.328e+00 -4.473e-02 / - CHEB/ 2.446e+01 4.034e+00 2.695e-01 -1.800e-01 / - CHEB/ -4.864e-01 7.105e-01 2.628e-01 2.416e-02 / - CHEB/ -2.764e-01 1.559e-01 8.113e-02 2.003e-02 / - CHEB/ -9.446e-02 1.108e-01 1.777e-02 -3.841e-03 / - CHEB/ -1.038e-01 3.226e-02 1.077e-02 -2.388e-04 / - -! Reaction index: Chemkin #1749; RMG #86285 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(1423); -C8H11O(13262)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.405e+01 -4.713e+00 -1.226e+00 1.474e-03 / - CHEB/ 2.382e+01 3.743e+00 2.297e-01 -1.626e-01 / - CHEB/ -3.675e-01 7.601e-01 1.715e-01 8.385e-03 / - CHEB/ -1.257e-01 2.963e-01 3.791e-02 1.249e-02 / - CHEB/ -7.929e-02 2.011e-01 2.536e-02 -1.412e-02 / - CHEB/ -1.481e-01 4.564e-02 3.109e-02 -6.860e-03 / - -! Reaction index: Chemkin #1750; RMG #113870 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C2H5(127), C8H11O(13262); C6H6O(1445), C8H11O(13262); -C2H5(127)+C6H6O(1445)(+M)<=>C8H11O(13262)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.085e+01 -4.757e+00 -1.371e+00 -7.263e-02 / - CHEB/ 1.224e+01 3.811e+00 3.338e-01 -1.152e-01 / - CHEB/ -3.864e-01 6.695e-01 1.810e-01 1.523e-02 / - CHEB/ -2.017e-01 2.506e-01 6.326e-02 8.635e-03 / - CHEB/ -1.239e-01 1.425e-01 2.553e-02 -2.375e-03 / - CHEB/ -1.225e-01 3.945e-02 1.025e-02 -2.303e-04 / - -! Reaction index: Chemkin #1751; RMG #87344 -! PDep reaction: PDepNetwork #1141 -! Flux pairs: C5H5O2(14491), C5H5O2(3323); CO(108), CO(108); -CO(108)+C5H5O2(14491)(+M)<=>CO(108)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.878e+01 -5.206e-02 -3.250e-02 -1.495e-02 / - CHEB/ 5.662e+01 3.781e-02 2.069e-02 6.752e-03 / - CHEB/ 4.455e-01 -1.626e-02 -8.456e-03 -2.339e-03 / - CHEB/ 8.873e-02 3.430e-03 1.591e-03 2.520e-04 / - CHEB/ 1.764e-02 4.963e-04 3.505e-04 1.991e-04 / - CHEB/ 3.436e-04 8.105e-04 6.241e-04 3.782e-04 / - -! Reaction index: Chemkin #1752; RMG #87862 -! PDep reaction: PDepNetwork #1147 -! Flux pairs: C4H5(3388), C4H5-N(188); -C4H5(3388)(+M)<=>C4H5-N(188)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.404e+00 1.461e+00 -2.453e-01 -2.864e-02 / - CHEB/ 1.443e-02 6.233e-01 1.334e-01 -2.552e-02 / - CHEB/ -6.646e-02 4.138e-02 7.385e-02 2.370e-02 / - CHEB/ -4.658e-03 -5.992e-02 1.985e-02 1.272e-02 / - CHEB/ 6.612e-03 -3.831e-02 -3.567e-03 4.872e-03 / - CHEB/ -5.505e-03 1.288e-03 -1.234e-02 2.332e-03 / - -! Reaction index: Chemkin #1753; RMG #87861 -! PDep reaction: PDepNetwork #1147 -! Flux pairs: C4H5(3388), C4H5(3408); -C4H5(3388)(+M)<=>C4H5(3408)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.083e+00 1.472e+00 2.444e-01 6.635e-02 / - CHEB/ 4.593e+00 1.650e+00 -2.523e-02 -1.596e-01 / - CHEB/ -4.176e-01 -3.657e-01 -3.609e-02 1.230e-01 / - CHEB/ -1.539e-01 -8.922e-02 4.986e-02 1.792e-02 / - CHEB/ -4.607e-02 1.429e-02 -1.145e-02 -1.297e-02 / - CHEB/ -3.416e-02 2.556e-02 -1.163e-02 -1.173e-03 / - -! Reaction index: Chemkin #1754; RMG #87858 -! PDep reaction: PDepNetwork #1147 -! Flux pairs: C4H5(3388), c-C4H5(852); -C4H5(3388)(+M)<=>c-C4H5(852)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.110e+00 1.782e-01 -3.422e-01 -3.439e-02 / - CHEB/ 1.884e+00 1.226e+00 7.640e-02 -1.624e-02 / - CHEB/ -2.989e-01 3.397e-01 7.505e-02 4.390e-03 / - CHEB/ -2.445e-01 2.945e-02 3.644e-02 4.785e-03 / - CHEB/ -1.134e-01 -2.381e-02 5.303e-03 3.538e-03 / - CHEB/ -3.025e-02 -1.093e-02 -5.267e-03 1.304e-03 / - -! Reaction index: Chemkin #1755; RMG #87986 -! PDep reaction: PDepNetwork #1148 -! Flux pairs: C6H6O(2697), C6H6O(1445); -C6H6O(2697)(+M)<=>C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.477e+00 2.652e+00 -6.127e-02 4.264e-03 / - CHEB/ -2.196e+00 8.952e-01 -2.537e-02 -8.564e-03 / - CHEB/ -1.121e+00 3.158e-01 3.884e-02 -4.581e-03 / - CHEB/ -4.625e-01 2.751e-02 2.131e-02 3.508e-03 / - CHEB/ -1.341e-01 -2.979e-02 -1.235e-03 1.916e-03 / - CHEB/ -1.387e-02 -1.663e-02 -4.380e-03 -7.110e-04 / - -! Reaction index: Chemkin #1756; RMG #17368 -! PDep reaction: PDepNetwork #200 -! Flux pairs: C6H6O(1445), C6H6O(2697); O2(16), O2(16); -O2(16)+C6H6O(1445)(+M)<=>O2(16)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.107e+01 -3.519e-06 -2.456e-06 -1.386e-06 / - CHEB/ 3.805e+01 2.172e-06 1.516e-06 8.556e-07 / - CHEB/ 1.031e-01 3.998e-08 2.790e-08 1.575e-08 / - CHEB/ -7.288e-04 -4.762e-09 -3.323e-09 -1.876e-09 / - CHEB/ -1.140e-02 7.715e-09 5.383e-09 3.039e-09 / - CHEB/ -4.603e-03 1.713e-09 1.195e-09 6.748e-10 / - -! Reaction index: Chemkin #1757; RMG #43419 -! PDep reaction: PDepNetwork #313 -! Flux pairs: C6H6O(1445), C6H6O(2697); hydroperoxyl(17), hydroperoxyl(17); -hydroperoxyl(17)+C6H6O(1445)(+M)<=>hydroperoxyl(17)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.446e+01 -2.095e-05 -1.462e-05 -8.252e-06 / - CHEB/ 2.682e+01 -2.842e-05 -1.983e-05 -1.119e-05 / - CHEB/ 2.971e-01 -1.533e-05 -1.069e-05 -6.037e-06 / - CHEB/ 3.940e-02 -8.015e-06 -5.592e-06 -3.157e-06 / - CHEB/ -1.551e-02 -3.356e-06 -2.342e-06 -1.322e-06 / - CHEB/ -2.041e-02 -1.113e-06 -7.767e-07 -4.383e-07 / - -! Reaction index: Chemkin #1758; RMG #43704 -! PDep reaction: PDepNetwork #427 -! Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(2697); -C6H7O(1777)(+M)<=>H_rad(19)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.292e+01 8.056e-01 -4.589e-01 -4.797e-02 / - CHEB/ 2.642e+01 6.949e-01 2.085e-01 -2.676e-02 / - CHEB/ -9.805e-01 2.009e-01 4.426e-02 -1.507e-02 / - CHEB/ -4.792e-01 5.045e-02 3.735e-02 1.228e-02 / - CHEB/ -2.229e-01 -2.329e-03 1.792e-02 1.054e-02 / - CHEB/ -1.051e-01 -1.716e-02 -2.967e-03 4.423e-03 / - -! Reaction index: Chemkin #1759; RMG #63161 -! PDep reaction: PDepNetwork #99 -! Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(2697); -C6H7O(1786)(+M)<=>H_rad(19)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.705e+01 1.911e+00 -4.839e-02 -1.660e-02 / - CHEB/ 3.666e+01 -1.251e-01 -6.732e-02 -2.232e-02 / - CHEB/ 7.371e-02 -2.705e-02 -1.484e-02 -4.705e-03 / - CHEB/ -6.015e-02 2.916e-02 1.302e-02 2.549e-03 / - CHEB/ -1.476e-02 2.672e-02 1.057e-02 4.872e-04 / - CHEB/ -1.516e-02 5.640e-03 1.263e-03 -1.150e-03 / - -! Reaction index: Chemkin #1760; RMG #65812 -! PDep reaction: PDepNetwork #668 -! Flux pairs: C6H6O(1445), C6H6O(2697); CH3O2(122), CH3O2(122); -CH3O2(122)+C6H6O(1445)(+M)<=>CH3O2(122)+C6H6O(2697)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.498e+01 -1.526e-05 -1.065e-05 -6.010e-06 / - CHEB/ 2.714e+01 -2.071e-05 -1.445e-05 -8.156e-06 / - CHEB/ 3.032e-01 -1.126e-05 -7.853e-06 -4.433e-06 / - CHEB/ 4.162e-02 -5.868e-06 -4.094e-06 -2.311e-06 / - CHEB/ -1.392e-02 -2.445e-06 -1.706e-06 -9.628e-07 / - CHEB/ -1.873e-02 -8.187e-07 -5.712e-07 -3.224e-07 / - -! Reaction index: Chemkin #1761; RMG #88372 -! PDep reaction: PDepNetwork #66 -! Flux pairs: C5H5O(1326), C5H5O3(1619); hydroperoxyl(17), H_rad(19); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>H_rad(19)+C5H5O3(1619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.009e+01 -2.228e-01 -1.231e-01 -4.171e-02 / - CHEB/ 1.280e+01 2.296e-01 1.211e-01 3.562e-02 / - CHEB/ 4.900e-01 8.040e-03 9.886e-03 8.181e-03 / - CHEB/ 1.462e-01 -1.255e-02 -6.366e-03 -1.419e-03 / - CHEB/ 5.646e-02 -5.074e-03 -3.253e-03 -1.469e-03 / - CHEB/ 2.265e-02 -9.394e-04 -8.103e-04 -5.562e-04 / - -! Reaction index: Chemkin #1762; RMG #41581 -! PDep reaction: PDepNetwork #218 -! Flux pairs: C8H13O2(2841), C4H5O2(7484); C8H13O2(2841), C4H8-1(270); -C8H13O2(2841)(+M)<=>C4H5O2(7484)+C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.293e+00 -1.029e+00 -2.325e-01 3.021e-02 / - CHEB/ 1.249e+01 1.241e+00 -1.378e-01 -4.103e-02 / - CHEB/ -5.502e-02 6.500e-01 7.633e-03 -3.434e-02 / - CHEB/ -1.574e-01 2.805e-01 3.708e-02 -8.617e-03 / - CHEB/ -1.986e-01 8.085e-02 2.934e-02 4.425e-03 / - CHEB/ -1.071e-01 9.432e-03 1.131e-02 6.092e-03 / - -! Reaction index: Chemkin #1763; RMG #88445 -! PDep reaction: PDepNetwork #1149 -! Flux pairs: C4H5O2(7484), CO(108); C4H5O2(7484), C3H5O(6833); -C4H5O2(7484)(+M)<=>CO(108)+C3H5O(6833)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.853e+00 1.909e+00 -4.776e-02 -1.509e-02 / - CHEB/ 1.044e+00 1.017e-01 5.291e-02 1.562e-02 / - CHEB/ -2.030e-01 -6.590e-03 -3.429e-03 -6.434e-04 / - CHEB/ -9.292e-02 -3.180e-03 -1.553e-03 -2.170e-04 / - CHEB/ -5.522e-02 -2.377e-03 -8.278e-04 3.382e-05 / - CHEB/ -1.104e-02 -1.263e-03 -5.386e-04 -1.611e-04 / - -! Reaction index: Chemkin #1764; RMG #4297 -! Library reaction: JetSurF2.0 -! Flux pairs: C3H6(177), CH2CHCHO(84); O(26), H_rad(19); O(26), H_rad(19); -O(26)+C3H6(177)<=>H_rad(19)+H_rad(19)+CH2CHCHO(84) 4.000000e+07 1.650 0.327 - -! Reaction index: Chemkin #1765; RMG #4301 -! Library reaction: JetSurF2.0 -! Flux pairs: CH2CHCHO(84), CH2CO(107); O(26), CH2O(86); -O(26)+CH2CHCHO(84)<=>CH2O(86)+CH2CO(107) 1.900000e+07 1.800 0.220 - -! Reaction index: Chemkin #1766; RMG #88524 -! Template reaction: Disproportionation -! Flux pairs: C3H5O(6833), CH2CHCHO(84); O2(16), hydroperoxyl(17); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 -! Multiplied by reaction path degeneracy 2.0 -O2(16)+C3H5O(6833)<=>hydroperoxyl(17)+CH2CHCHO(84) 1.144180e+13 0.000 1.052 - -! Reaction index: Chemkin #1767; RMG #88541 -! PDep reaction: PDepNetwork #1151 -! Flux pairs: C3H5O(6833), H_rad(19); C3H5O(6833), CH2CHCHO(84); -C3H5O(6833)(+M)<=>H_rad(19)+CH2CHCHO(84)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.905e+00 5.626e-01 -1.126e-01 9.861e-03 / - CHEB/ 1.354e+01 7.275e-01 -7.167e-02 -1.888e-02 / - CHEB/ -2.239e-01 2.948e-01 1.898e-02 -1.527e-02 / - CHEB/ -1.009e-01 6.516e-02 2.677e-02 -1.868e-03 / - CHEB/ -1.821e-02 -1.007e-02 1.116e-02 2.677e-03 / - CHEB/ 1.044e-02 -1.827e-02 8.594e-04 1.672e-03 / - -! Reaction index: Chemkin #1768; RMG #88570 -! PDep reaction: PDepNetwork #1154 -! Flux pairs: CH2CHCHO(84), CO(108); CH2CHCHO(84), C2H4(103); -CH2CHCHO(84)(+M)<=>CO(108)+C2H4(103)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.716e+01 7.550e-01 -2.033e-01 2.948e-02 / - CHEB/ 2.239e+01 6.803e-01 -2.755e-02 -4.774e-02 / - CHEB/ -4.919e-01 2.177e-01 4.994e-02 -1.937e-02 / - CHEB/ -2.482e-01 3.195e-02 3.070e-02 3.183e-03 / - CHEB/ -1.006e-01 -1.770e-02 7.250e-03 6.175e-03 / - CHEB/ -3.170e-02 -1.886e-02 -2.347e-03 2.902e-03 / - -! Reaction index: Chemkin #1769; RMG #85139 -! PDep reaction: PDepNetwork #191 -! Flux pairs: C6H6O(1445), C6H6O(15289); -C6H6O(1445)(+M)<=>C6H6O(15289)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.164e+01 -4.281e-01 -2.844e-01 -4.619e-02 / - CHEB/ 1.928e+01 9.691e-01 3.904e-02 6.498e-03 / - CHEB/ -2.614e-01 1.791e-01 -4.853e-02 1.837e-02 / - CHEB/ -1.653e-01 1.606e-01 -3.184e-02 -8.948e-04 / - CHEB/ -8.647e-02 1.040e-01 6.374e-03 -4.549e-03 / - CHEB/ -4.269e-02 3.071e-02 1.240e-02 -2.642e-03 / - -! Reaction index: Chemkin #1770; RMG #88669 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), CH2CHCHO(84); C3H5O(6833), 2BF(1); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C3H5O(6833)+2BF_radical_2(6)<=>CH2CHCHO(84)+2BF(1) 2.855610e+13 -0.375 0.169 - -! Reaction index: Chemkin #1771; RMG #88673 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C3H5O(6833), CH2CHCHO(84); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C3H5O(6833)+2BF_radical_1(4)<=>CH2CHCHO(84)+2BF(1) 2.855610e+13 -0.375 0.232 - -! Reaction index: Chemkin #1772; RMG #88677 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C3H5O(6833), CH2CHCHO(84); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C3H5O(6833)+2BF_radical_3(8)<=>CH2CHCHO(84)+2BF(1) 2.855610e+13 -0.375 1.551 - -! Reaction index: Chemkin #1773; RMG #88681 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C3H5O(6833), CH2CHCHO(84); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -C3H5O(6833)+2BF_radical_0(2)<=>CH2CHCHO(84)+2BF(1) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #1774; RMG #88685 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C3H5O(6833), CH2CHCHO(84); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C3H5O(6833)+C8H11O(10)<=>CH2CHCHO(84)+2BF(1) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1775; RMG #88689 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C3H5O(6833), CH2CHCHO(84); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C3H5O(6833)+C8H11O(12)<=>CH2CHCHO(84)+2BF(1) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1776; RMG #88693 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C3H5O(6833), CH2CHCHO(84); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -C3H5O(6833)+C8H11O(14)<=>CH2CHCHO(84)+2BF(1) 7.381120e+13 -0.000 0.000 - -! Reaction index: Chemkin #1777; RMG #84800 -! PDep reaction: PDepNetwork #191 -! Flux pairs: C6H6O(1445), C6H6O(15175); -C6H6O(1445)(+M)<=>C6H6O(15175)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.315e+01 5.116e-01 -1.160e-01 -4.032e-02 / - CHEB/ 1.990e+01 6.513e-01 -1.628e-01 3.784e-02 / - CHEB/ -2.867e-02 2.874e-01 -1.551e-01 -6.075e-03 / - CHEB/ -2.114e-01 3.134e-01 -2.689e-02 -2.976e-02 / - CHEB/ -1.699e-01 1.442e-01 4.654e-02 -8.554e-03 / - CHEB/ -8.241e-02 4.205e-03 3.269e-02 6.176e-03 / - -! Reaction index: Chemkin #1778; RMG #88806 -! PDep reaction: PDepNetwork #1166 -! Flux pairs: C6H6O(15175), C6H6O(15289); -C6H6O(15175)(+M)<=>C6H6O(15289)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.811e+00 2.053e+00 -5.239e-02 -7.588e-03 / - CHEB/ -4.871e-01 1.774e-01 -4.261e-02 1.406e-02 / - CHEB/ -2.004e-01 1.278e-01 -4.206e-02 3.835e-03 / - CHEB/ -1.209e-01 8.916e-02 -2.558e-02 2.099e-05 / - CHEB/ -7.146e-02 5.274e-02 -1.138e-02 -2.460e-03 / - CHEB/ -3.724e-02 2.581e-02 -2.324e-03 -3.112e-03 / - -! Reaction index: Chemkin #1779; RMG #25123 -! PDep reaction: PDepNetwork #231 -! Flux pairs: C2H4(103), C[C]CC(4509); C2H4(103), C[C]CC(4509); -C2H4(103)+C2H4(103)(+M)<=>C[C]CC(4509)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.742e+01 4.607e-01 -2.414e-01 -5.791e-02 / - CHEB/ 2.098e+01 1.141e+00 2.001e-02 4.543e-03 / - CHEB/ 1.876e-01 4.209e-01 1.154e-01 3.836e-04 / - CHEB/ -1.705e-01 -2.040e-02 5.419e-02 1.019e-02 / - CHEB/ -8.980e-02 -8.455e-02 -1.285e-03 9.385e-03 / - CHEB/ -1.554e-02 -2.568e-02 -7.893e-03 2.288e-03 / - -! Reaction index: Chemkin #1780; RMG #88930 -! PDep reaction: PDepNetwork #1167 -! Flux pairs: C[C]CC(4509), C4H8-1(270); -C[C]CC(4509)(+M)<=>C4H8-1(270)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.528e+00 2.217e+00 -2.260e-02 -2.262e-03 / - CHEB/ -9.241e-01 3.955e-01 -3.517e-02 -3.926e-03 / - CHEB/ -5.298e-01 2.905e-01 -1.609e-02 -4.341e-03 / - CHEB/ -3.414e-01 1.680e-01 1.608e-03 -3.630e-03 / - CHEB/ -1.972e-01 6.993e-02 9.768e-03 -1.656e-03 / - CHEB/ -9.622e-02 1.369e-02 8.572e-03 3.578e-04 / - -! Reaction index: Chemkin #1781; RMG #83508 -! PDep reaction: PDepNetwork #191 -! Flux pairs: C6H6O(1445), C6H6O(14760); -C6H6O(1445)(+M)<=>C6H6O(14760)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.356e+01 1.257e+00 -2.193e-01 -3.861e-02 / - CHEB/ 1.952e+01 6.468e-01 9.898e-02 -6.410e-03 / - CHEB/ -1.559e-01 4.158e-02 -2.876e-03 3.378e-02 / - CHEB/ -2.424e-01 1.240e-01 -4.070e-02 1.904e-02 / - CHEB/ -1.728e-01 1.258e-01 -1.907e-02 2.562e-03 / - CHEB/ -8.535e-02 5.578e-02 -3.665e-04 -6.324e-03 / - -! Reaction index: Chemkin #1782; RMG #89057 -! PDep reaction: PDepNetwork #1168 -! Flux pairs: C6H6O(14760), C6H6O(15289); -C6H6O(14760)(+M)<=>C6H6O(15289)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.075e+00 1.342e+00 -2.310e-01 -2.618e-02 / - CHEB/ 1.349e+00 8.782e-01 2.425e-02 -1.520e-02 / - CHEB/ -3.316e-01 2.556e-01 3.005e-03 6.781e-03 / - CHEB/ -2.186e-01 1.350e-01 -1.887e-03 2.482e-03 / - CHEB/ -1.322e-01 6.483e-02 4.382e-03 4.960e-04 / - CHEB/ -5.852e-02 1.921e-02 3.997e-03 -6.710e-05 / - -! Reaction index: Chemkin #1783; RMG #88804 -! PDep reaction: PDepNetwork #1166 -! Flux pairs: C6H6O(15175), C6H6O(14760); -C6H6O(15175)(+M)<=>C6H6O(14760)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.934e+00 2.771e+00 -1.807e-01 -2.070e-02 / - CHEB/ 8.430e-01 -2.479e-02 6.493e-02 3.871e-03 / - CHEB/ 2.343e-01 -1.517e-01 -5.654e-02 2.950e-02 / - CHEB/ -3.022e-02 1.294e-01 -9.171e-02 7.406e-03 / - CHEB/ -1.592e-01 1.951e-01 -3.417e-02 -1.773e-02 / - CHEB/ -1.210e-01 9.522e-02 2.651e-02 -2.233e-02 / - -! Reaction index: Chemkin #1784; RMG #82733 -! PDep reaction: PDepNetwork #1019 -! Flux pairs: C5H5O2(3323), C5H5O2(14579); -C5H5O2(3323)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.305e+00 4.791e-01 -3.571e-01 -8.178e-02 / - CHEB/ 3.941e+00 1.102e+00 -1.215e-01 -1.372e-02 / - CHEB/ -4.149e-01 4.312e-01 2.891e-02 -8.977e-03 / - CHEB/ -2.934e-01 1.121e-01 2.590e-02 5.332e-03 / - CHEB/ -1.687e-01 3.863e-02 3.407e-03 3.774e-03 / - CHEB/ -8.345e-02 1.895e-02 6.614e-06 -1.068e-03 / - -! Reaction index: Chemkin #1785; RMG #89555 -! PDep reaction: PDepNetwork #1170 -! Flux pairs: C5H5O2(14579), C5H5O2(14491); -C5H5O2(14579)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.764e-01 8.937e-01 -1.537e-01 4.648e-03 / - CHEB/ 9.750e+00 6.558e-01 3.550e-03 -2.119e-02 / - CHEB/ -8.792e-01 2.641e-01 -5.368e-04 6.672e-04 / - CHEB/ -2.966e-01 8.503e-02 9.842e-04 -1.070e-03 / - CHEB/ -7.992e-02 2.488e-02 -1.547e-03 -6.323e-04 / - CHEB/ -1.400e-02 5.633e-03 -2.674e-04 -8.226e-04 / - -! Reaction index: Chemkin #1786; RMG #84013 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), C5H5O2(14579); -C5H5O2(14481)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.613e+00 1.304e+00 -3.029e-01 -6.958e-02 / - CHEB/ 3.723e-01 7.692e-01 1.873e-02 -4.651e-03 / - CHEB/ -3.701e-01 2.118e-01 7.735e-03 1.433e-02 / - CHEB/ -2.810e-01 8.331e-02 1.311e-03 6.793e-03 / - CHEB/ -1.573e-01 3.075e-02 1.495e-03 2.018e-03 / - CHEB/ -6.599e-02 3.015e-03 2.475e-03 8.718e-05 / - -! Reaction index: Chemkin #1787; RMG #89602 -! PDep reaction: PDepNetwork #1170 -! Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1347); -C5H5O2(14579)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.404e+01 1.988e+00 -8.575e-03 -4.785e-03 / - CHEB/ 4.593e+01 3.924e-04 2.707e-04 1.494e-04 / - CHEB/ -9.699e-01 1.059e-03 7.353e-04 4.116e-04 / - CHEB/ -3.020e-01 -3.827e-04 -2.668e-04 -1.503e-04 / - CHEB/ -9.364e-02 -5.552e-04 -3.865e-04 -2.171e-04 / - CHEB/ -7.344e-02 -3.683e-05 -2.586e-05 -1.478e-05 / - -! Reaction index: Chemkin #1788; RMG #89773 -! PDep reaction: PDepNetwork #1172 -! Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); -O2(16)+C5H5O2(14579)(+M)<=>C5H5O4(16142)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.347e+01 -4.833e-05 -3.372e-05 -1.903e-05 / - CHEB/ 1.993e+01 2.543e-05 1.774e-05 1.002e-05 / - CHEB/ -1.726e+00 2.630e-06 1.835e-06 1.036e-06 / - CHEB/ -6.075e-01 1.293e-05 9.021e-06 5.092e-06 / - CHEB/ -2.417e-01 8.645e-06 6.032e-06 3.405e-06 / - CHEB/ -9.290e-02 1.425e-06 9.940e-07 5.611e-07 / -DUPLICATE - -! Reaction index: Chemkin #1789; RMG #89872 -! PDep reaction: PDepNetwork #1171 -! Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); -O2(16)+C5H5O2(14579)(+M)<=>C5H5O4(16142)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.187e+01 7.474e-01 -1.641e-01 1.388e-04 / - CHEB/ -7.892e-01 8.311e-01 -7.449e-02 -4.931e-02 / - CHEB/ -2.721e-01 2.032e-01 5.174e-02 -2.220e-02 / - CHEB/ -5.666e-02 -1.992e-03 3.691e-02 5.044e-03 / - CHEB/ -2.323e-02 -5.863e-03 1.134e-02 6.437e-03 / - CHEB/ -2.696e-02 1.015e-02 5.696e-03 2.149e-03 / -DUPLICATE - -! Reaction index: Chemkin #1790; RMG #20435 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), C8H12O2(3499); -C8H12O2(2847)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.439e+00 -9.629e-02 -2.691e-01 -4.987e-02 / - CHEB/ 1.383e+01 8.659e-01 2.319e-02 2.206e-02 / - CHEB/ -4.298e-01 4.024e-01 -5.193e-02 1.663e-02 / - CHEB/ -3.844e-01 2.794e-01 -1.060e-02 -1.125e-03 / - CHEB/ -2.791e-01 1.410e-01 1.293e-02 -2.527e-03 / - CHEB/ -1.754e-01 3.740e-02 1.284e-02 -1.807e-03 / - -! Reaction index: Chemkin #1791; RMG #20530 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), C8H12O2(3499); -C8H12O2(2871)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.301e+00 4.893e-01 -2.549e-02 -8.846e-03 / - CHEB/ 1.291e+01 5.963e-01 -8.680e-02 2.679e-02 / - CHEB/ -3.947e-01 5.035e-01 -6.191e-02 -1.343e-02 / - CHEB/ -3.975e-01 3.476e-01 -3.136e-04 -1.188e-02 / - CHEB/ -2.533e-01 1.747e-01 1.705e-02 -7.315e-03 / - CHEB/ -1.326e-01 7.169e-02 1.829e-02 -6.013e-03 / - -! Reaction index: Chemkin #1792; RMG #20751 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), C8H12O2(3499); -C8H12O2(3210)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.223e+01 1.700e-01 -5.152e-02 2.799e-03 / - CHEB/ 1.304e+01 3.909e-01 -1.077e-01 7.504e-03 / - CHEB/ 2.361e-02 3.731e-01 -7.442e-02 -2.791e-03 / - CHEB/ -1.532e-01 2.333e-01 -1.744e-02 -8.086e-03 / - CHEB/ -1.280e-01 9.706e-02 5.696e-03 -3.832e-03 / - CHEB/ -7.069e-02 3.306e-02 4.602e-03 -2.188e-03 / - -! Reaction index: Chemkin #1793; RMG #22496 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), C8H12O2(3499); -C8H12O2(3189)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.709e+00 2.158e+00 -5.082e-02 2.205e-03 / - CHEB/ -4.705e-01 3.601e-01 -9.667e-02 6.634e-03 / - CHEB/ -2.693e-01 3.429e-01 -7.301e-02 -2.460e-03 / - CHEB/ -2.109e-01 2.281e-01 -1.977e-02 -7.858e-03 / - CHEB/ -1.326e-01 9.486e-02 6.994e-03 -5.254e-03 / - CHEB/ -6.810e-02 2.668e-02 7.147e-03 -2.305e-03 / - -! Reaction index: Chemkin #1794; RMG #22915 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), C8H12O2(3499); -C8H12O2(3601)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.927e+00 1.926e+00 -8.074e-02 -1.293e-03 / - CHEB/ 1.820e+00 4.683e-01 -9.672e-03 8.642e-03 / - CHEB/ -4.755e-01 1.603e-01 -6.851e-02 2.002e-03 / - CHEB/ -1.627e-01 1.754e-01 -4.010e-02 -1.978e-03 / - CHEB/ -1.593e-01 1.274e-01 -1.220e-02 -3.805e-03 / - CHEB/ -1.037e-01 6.328e-02 2.889e-03 -3.374e-03 / - -! Reaction index: Chemkin #1795; RMG #24259 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), C8H12O2(3499); -C8H12O2(3525)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.106e+00 -9.635e-01 -1.248e-01 -4.765e-03 / - CHEB/ 1.480e+01 1.387e+00 -1.970e-01 1.924e-03 / - CHEB/ -2.642e-01 7.939e-01 -2.692e-02 -3.801e-02 / - CHEB/ -2.869e-01 3.313e-01 5.200e-02 -8.767e-03 / - CHEB/ -1.700e-01 1.155e-01 2.670e-02 8.258e-03 / - CHEB/ -1.349e-01 5.498e-02 5.438e-03 1.010e-03 / - -! Reaction index: Chemkin #1796; RMG #25518 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), C8H12O2(3499); -C8H12O2(4192)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.389e+00 -2.203e+00 -2.276e-01 9.201e-03 / - CHEB/ 1.489e+01 2.229e+00 -2.652e-01 -2.543e-03 / - CHEB/ -8.365e-01 7.774e-01 -2.257e-03 -2.995e-02 / - CHEB/ -5.481e-01 1.166e-01 2.595e-02 2.371e-04 / - CHEB/ -1.582e-01 3.068e-02 -1.169e-02 2.819e-03 / - CHEB/ -4.565e-02 5.442e-02 -1.140e-02 -2.053e-03 / - -! Reaction index: Chemkin #1797; RMG #90797 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), CO(108); C8H12O2(3499), C7H12O(3335); -C8H12O2(3499)(+M)<=>CO(108)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.810e+01 -1.378e+00 -1.301e-01 -2.687e-04 / - CHEB/ 2.686e+01 1.093e+00 -1.409e-01 5.387e-04 / - CHEB/ -1.341e-02 5.846e-01 -3.425e-02 -2.256e-02 / - CHEB/ -3.608e-01 2.124e-01 4.099e-02 -1.507e-02 / - CHEB/ -1.774e-01 4.221e-02 3.707e-02 2.427e-03 / - CHEB/ -4.261e-02 1.477e-02 6.878e-03 9.691e-03 / - -! Reaction index: Chemkin #1798; RMG #62416 -! PDep reaction: PDepNetwork #798 -! Flux pairs: H2O(27), C8H12O2(3499); C8H10O(1422), C8H12O2(3499); -H2O(27)+C8H10O(1422)(+M)<=>C8H12O2(3499)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.205e+01 -7.576e-01 -3.696e-01 -9.221e-03 / - CHEB/ 2.099e+01 1.592e+00 5.750e-04 -3.441e-02 / - CHEB/ -3.045e-01 4.100e-01 4.565e-03 -9.390e-03 / - CHEB/ -2.900e-01 5.851e-02 2.872e-02 1.946e-03 / - CHEB/ -1.305e-01 -1.511e-02 2.513e-02 -2.875e-03 / - CHEB/ -5.382e-02 -3.532e-03 1.692e-02 -3.153e-03 / - -! Reaction index: Chemkin #1799; RMG #90791 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), C8H12O2(3461); -C8H12O2(3499)(+M)<=>C8H12O2(3461)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.689e+01 1.216e+00 -3.604e-01 -3.472e-02 / - CHEB/ 1.753e+01 1.369e+00 9.489e-02 9.947e-03 / - CHEB/ -4.966e-01 1.576e-01 -1.211e-02 3.403e-02 / - CHEB/ -3.595e-01 6.837e-02 -3.502e-02 9.024e-03 / - CHEB/ -2.022e-01 5.574e-02 4.306e-03 -7.083e-03 / - CHEB/ -1.258e-01 1.659e-03 1.637e-02 -5.446e-03 / - -! Reaction index: Chemkin #1800; RMG #90794 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), C8H12O2(3585); -C8H12O2(3499)(+M)<=>C8H12O2(3585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.957e+01 8.141e-01 -3.704e-01 2.605e-03 / - CHEB/ 2.039e+01 1.820e+00 -3.328e-03 -4.731e-02 / - CHEB/ -4.391e-01 4.106e-01 -1.631e-03 -6.170e-04 / - CHEB/ -3.911e-01 8.370e-02 7.126e-03 1.383e-03 / - CHEB/ -1.635e-01 1.240e-02 1.914e-02 -2.054e-03 / - CHEB/ -5.790e-02 2.171e-03 1.702e-02 -4.107e-03 / - -! Reaction index: Chemkin #1801; RMG #90795 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), 2BF_radical_3(8); -C8H12O2(3499)(+M)<=>OH_rad(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.257e+01 3.416e-01 -1.350e-01 -1.219e-02 / - CHEB/ 2.432e+01 7.773e-01 -7.822e-02 1.864e-02 / - CHEB/ -4.413e-01 3.723e-01 -4.248e-02 -2.301e-02 / - CHEB/ -2.228e-01 1.380e-01 3.569e-02 -2.081e-02 / - CHEB/ -8.938e-02 9.723e-03 4.422e-02 -7.319e-03 / - CHEB/ -4.029e-02 -1.450e-02 2.022e-02 4.006e-03 / - -! Reaction index: Chemkin #1802; RMG #90796 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(14); -C8H12O2(3499)(+M)<=>OH_rad(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.858e+01 1.651e+00 -1.634e-01 -4.347e-02 / - CHEB/ 3.392e+01 -2.261e-01 -7.726e-02 3.903e-03 / - CHEB/ -9.432e-01 8.676e-02 2.552e-02 -1.359e-03 / - CHEB/ -3.554e-01 1.816e-01 5.517e-02 -5.177e-03 / - CHEB/ -2.390e-01 6.720e-02 2.256e-02 -8.756e-04 / - CHEB/ -1.117e-01 -1.873e-02 4.203e-03 6.846e-03 / - -! Reaction index: Chemkin #1803; RMG #90798 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), NC3H7(175); C8H12O2(3499), C5H5O2(3323); -C8H12O2(3499)(+M)<=>NC3H7(175)+C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.971e+01 -1.244e+00 -1.387e-01 3.381e-03 / - CHEB/ 2.808e+01 1.185e+00 -1.488e-01 -7.358e-03 / - CHEB/ -3.293e-01 5.804e-01 -1.541e-02 -2.458e-02 / - CHEB/ -4.214e-01 1.931e-01 4.427e-02 -1.018e-02 / - CHEB/ -1.933e-01 4.357e-02 3.012e-02 6.002e-03 / - CHEB/ -5.316e-02 2.137e-02 3.536e-03 9.075e-03 / - -! Reaction index: Chemkin #1804; RMG #90799 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), OH_rad(18); C8H12O2(3499), C8H11O(1346); -C8H12O2(3499)(+M)<=>OH_rad(18)+C8H11O(1346)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.605e+01 1.907e+00 -5.276e-02 -2.017e-02 / - CHEB/ 3.985e+01 -1.064e-01 -5.713e-02 -1.833e-02 / - CHEB/ -1.271e+00 -2.028e-02 -1.065e-02 -3.088e-03 / - CHEB/ -7.871e-02 4.054e-02 2.021e-02 5.130e-03 / - CHEB/ -1.685e-01 6.024e-02 3.062e-02 8.397e-03 / - CHEB/ -1.656e-01 3.341e-02 1.621e-02 3.693e-03 / - -! Reaction index: Chemkin #1805; RMG #91250 -! Template reaction: H_Abstraction -! Flux pairs: P1_44(41), R1_44(40); C6H7O(1786), C6H8O(1809); -! From training reaction 830 used for C_methane;C_rad/H/CdCs -! Exact match found for rate rule [C_methane;C_rad/H/CdCs] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 4.0 -! family: H_Abstraction -P1_44(41)+C6H7O(1786)<=>R1_44(40)+C6H8O(1809) 4.240000e-02 4.340 24.900 - -! Reaction index: Chemkin #1806; RMG #91251 -! Template reaction: H_Abstraction -! Flux pairs: R1_44(40), P1_44(41); C6H8O(1809), C6H7O(1325); -! From training reaction 114 used for C/H3/Cs;C_methyl -! Exact match found for rate rule [C/H3/Cs;C_methyl] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 3.0 -! family: H_Abstraction -R1_44(40)+C6H8O(1809)<=>P1_44(41)+C6H7O(1325) 6.000000e+12 0.000 12.620 - -! Reaction index: Chemkin #1807; RMG #91814 -! Template reaction: Disproportionation -! Flux pairs: H_rad(19), H2(23); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -H_rad(19)+C7H13O(10279)<=>H2(23)+C7H12O(3335) 2.000000e+13 0.000 0.227 - -! Reaction index: Chemkin #1808; RMG #93434 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 2.105300e+14 -0.550 0.000 -DUPLICATE - -! Reaction index: Chemkin #1809; RMG #93435 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1325), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- -! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1325)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 3.941700e+12 -0.039 0.000 - -! Reaction index: Chemkin #1810; RMG #93439 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1777), C6H8O(1809); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1786)+C6H7O(1777)<=>C6H6O(1445)+C6H8O(1809) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1811; RMG #93440 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1777), C6H6O(1445); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C6H7O(1777)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #1812; RMG #93444 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H8O(1809); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+C6H7O(1786)<=>C6H6O(1445)+C6H8O(1809) 1.500000e+11 0.000 0.000 - -! Reaction index: Chemkin #1813; RMG #93445 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C -! Multiplied by reaction path degeneracy 3.0 -C6H7O(1786)+C6H7O(1325)<=>C6H6O(1445)+C6H8O(1809) 1.500000e+11 0.000 0.000 -DUPLICATE - -! Reaction index: Chemkin #1814; RMG #93709 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1325), C6H6O(1445); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+C6H7O(1325)<=>H2O(27)+C6H6O(1445) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1815; RMG #93710 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1777), C6H6O(1445); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+C6H7O(1777)<=>H2O(27)+C6H6O(1445) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1816; RMG #93711 -! Template reaction: Disproportionation -! Flux pairs: C6H7O(1786), C6H6O(1445); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -OH_rad(18)+C6H7O(1786)<=>H2O(27)+C6H6O(1445) 2.169000e+13 0.000 2.315 - -! Reaction index: Chemkin #1817; RMG #93718 -! Template reaction: Disproportionation -! Flux pairs: R1_44(40), P1_44(41); C8H13O2(2692), C8H12O2(3210); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -R1_44(40)+C8H13O2(2692)<=>P1_44(41)+C8H12O2(3210) 8.490000e+13 0.000 0.229 - -! Reaction index: Chemkin #1818; RMG #93719 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); R1_44(40), P1_44(41); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -R1_44(40)+C8H13O2(2841)<=>P1_44(41)+C8H12O2(3210) 8.490000e+13 0.000 0.269 - -! Reaction index: Chemkin #1819; RMG #93811 -! Template reaction: Disproportionation -! Flux pairs: R1_44(40), P1_44(41); C7H13O(10279), C7H12O(3335); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -R1_44(40)+C7H13O(10279)<=>P1_44(41)+C7H12O(3335) 8.490000e+13 0.000 0.146 - -! Reaction index: Chemkin #1820; RMG #8992 -! PDep reaction: PDepNetwork #48 -! Flux pairs: C5H5O(1326), C5H5O2(1649); O2(16), O(26); -O2(16)+C5H5O(1326)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.242e+00 -3.361e-04 -2.320e-04 -1.291e-04 / - CHEB/ 1.583e+01 -2.777e-04 -1.906e-04 -1.050e-04 / - CHEB/ 1.314e-01 -2.433e-04 -1.686e-04 -9.407e-05 / - CHEB/ 4.259e-02 -1.222e-04 -8.567e-05 -4.843e-05 / - CHEB/ 6.659e-03 -2.649e-05 -1.955e-05 -1.164e-05 / - CHEB/ -7.303e-04 2.252e-05 1.480e-05 7.760e-06 / - -! Reaction index: Chemkin #1821; RMG #9881 -! PDep reaction: PDepNetwork #89 -! Flux pairs: C5H5O3(1621), O(26); C5H5O3(1621), C5H5O2(1649); -C5H5O3(1621)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.656e+01 2.000e+00 -2.370e-04 -1.317e-04 / - CHEB/ 2.079e+01 -2.990e-04 -2.050e-04 -1.129e-04 / - CHEB/ 1.946e-01 -2.478e-04 -1.715e-04 -9.548e-05 / - CHEB/ 7.909e-02 -1.219e-04 -8.537e-05 -4.815e-05 / - CHEB/ -3.274e-02 -2.105e-05 -1.576e-05 -9.474e-06 / - CHEB/ -5.709e-02 2.918e-05 1.937e-05 1.030e-05 / - -! Reaction index: Chemkin #1822; RMG #10376 -! PDep reaction: PDepNetwork #86 -! Flux pairs: C5H5O3(1619), O(26); C5H5O3(1619), C5H5O2(1649); -C5H5O3(1619)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.230e+01 1.944e+00 -3.754e-02 -1.985e-02 / - CHEB/ 2.174e+01 1.781e-02 1.193e-02 6.197e-03 / - CHEB/ 3.960e-01 1.031e-02 6.852e-03 3.519e-03 / - CHEB/ -1.002e-01 1.053e-02 6.842e-03 3.345e-03 / - CHEB/ -2.474e-01 9.474e-04 5.599e-04 2.148e-04 / - CHEB/ -2.190e-01 -5.541e-03 -3.627e-03 -1.800e-03 / - -! Reaction index: Chemkin #1823; RMG #10476 -! PDep reaction: PDepNetwork #95 -! Flux pairs: C5H5O3(1620), O(26); C5H5O3(1620), C5H5O2(1649); -C5H5O3(1620)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.107e+01 1.997e+00 -2.243e-03 -1.258e-03 / - CHEB/ 2.433e+01 -2.807e-03 -1.953e-03 -1.096e-03 / - CHEB/ -1.071e+00 -2.516e-04 -1.740e-04 -9.659e-05 / - CHEB/ -1.724e-01 5.621e-04 3.887e-04 2.155e-04 / - CHEB/ -1.727e-01 3.683e-04 2.547e-04 1.413e-04 / - CHEB/ -6.519e-02 3.285e-06 1.650e-06 2.404e-07 / - -! Reaction index: Chemkin #1824; RMG #33316 -! PDep reaction: PDepNetwork #375 -! Flux pairs: C5H5O3(1765), O(26); C5H5O3(1765), C5H5O2(1649); -C5H5O3(1765)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.706e+01 1.975e+00 -1.751e-02 -9.660e-03 / - CHEB/ 2.669e+01 -7.162e-03 -4.918e-03 -2.690e-03 / - CHEB/ -1.037e+00 1.436e-03 9.738e-04 5.193e-04 / - CHEB/ -3.793e-01 6.608e-03 4.497e-03 2.415e-03 / - CHEB/ -3.756e-01 6.139e-03 4.176e-03 2.241e-03 / - CHEB/ -2.103e-01 1.632e-03 1.106e-03 5.891e-04 / - -! Reaction index: Chemkin #1825; RMG #48487 -! PDep reaction: PDepNetwork #58 -! Flux pairs: C5H5O(1326), C5H5O2(1649); hydroperoxyl(17), OH_rad(18); -hydroperoxyl(17)+C5H5O(1326)(+M)<=>OH_rad(18)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.138e+01 -9.871e-01 -1.383e-01 7.167e-03 / - CHEB/ 1.037e+00 9.252e-01 4.441e-02 -3.153e-02 / - CHEB/ 8.846e-03 1.380e-01 7.515e-02 3.625e-03 / - CHEB/ -1.021e-01 -7.021e-02 1.247e-02 1.013e-02 / - CHEB/ -4.141e-02 -5.214e-02 -1.266e-02 2.135e-03 / - CHEB/ -7.187e-03 -1.287e-02 -8.820e-03 -1.485e-03 / - -! Reaction index: Chemkin #1826; RMG #78611 -! PDep reaction: PDepNetwork #957 -! Flux pairs: C5H5O3(1665), O(26); C5H5O3(1665), C5H5O2(1649); -C5H5O3(1665)(+M)<=>O(26)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.364e+01 1.709e+00 -1.676e-01 -6.278e-02 / - CHEB/ 1.762e+01 7.669e-02 4.291e-02 1.434e-02 / - CHEB/ 1.228e-01 3.086e-02 1.849e-02 7.491e-03 / - CHEB/ -7.863e-02 5.121e-02 2.584e-02 6.443e-03 / - CHEB/ -9.944e-02 3.800e-02 1.889e-02 4.461e-03 / - CHEB/ -4.893e-02 1.224e-02 6.296e-03 1.767e-03 / - -! Reaction index: Chemkin #1827; RMG #81705 -! PDep reaction: PDepNetwork #928 -! Flux pairs: C5H6O3(1629), OH_rad(18); C5H6O3(1629), C5H5O2(1649); -C5H6O3(1629)(+M)<=>OH_rad(18)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.544e+01 1.658e+00 -1.280e-01 -1.270e-02 / - CHEB/ 2.041e+01 5.361e-01 1.896e-01 7.447e-03 / - CHEB/ -1.921e+00 -2.821e-01 -9.642e-02 8.530e-04 / - CHEB/ -9.912e-01 7.668e-02 3.739e-02 1.048e-02 / - CHEB/ 7.036e-02 4.203e-02 -1.611e-03 -1.676e-02 / - CHEB/ -3.482e-02 -8.751e-02 -2.580e-02 6.083e-03 / - -! Reaction index: Chemkin #1828; RMG #82020 -! PDep reaction: PDepNetwork #970 -! Flux pairs: C5H6O3(1630), OH_rad(18); C5H6O3(1630), C5H5O2(1649); -C5H6O3(1630)(+M)<=>OH_rad(18)+C5H5O2(1649)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.592e+00 5.027e-01 -7.184e-02 3.445e-03 / - CHEB/ 1.453e+01 7.410e-01 -6.096e-02 -1.116e-02 / - CHEB/ -7.803e-01 3.464e-01 1.066e-02 -1.045e-02 / - CHEB/ -2.944e-01 9.021e-02 2.266e-02 -1.090e-03 / - CHEB/ -8.047e-02 -5.037e-03 8.854e-03 2.637e-03 / - CHEB/ -6.146e-03 -1.650e-02 -1.057e-03 1.290e-03 / - -! Reaction index: Chemkin #1829; RMG #94134 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), C5H5O2(3323); -C5H5O2(1649)(+M)<=>C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.490e+00 2.150e+00 -1.389e-01 -4.165e-02 / - CHEB/ 2.618e+00 7.194e-01 2.150e-02 1.784e-02 / - CHEB/ -3.459e-01 3.306e-01 3.861e-02 8.499e-03 / - CHEB/ -3.096e-01 1.588e-01 3.160e-02 -2.730e-03 / - CHEB/ -1.691e-01 5.812e-02 1.638e-02 -4.451e-03 / - CHEB/ -6.919e-02 4.340e-03 2.184e-03 4.542e-04 / - -! Reaction index: Chemkin #1830; RMG #94245 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), C5H5O2(14491); -C5H5O2(1649)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.055e+00 6.036e-01 -3.686e-01 -8.426e-02 / - CHEB/ 2.601e+00 1.422e+00 6.299e-02 -1.456e-03 / - CHEB/ -7.617e-01 4.890e-01 1.126e-01 9.714e-04 / - CHEB/ -3.846e-01 1.356e-01 5.386e-02 2.878e-03 / - CHEB/ -6.451e-02 1.845e-02 1.035e-02 1.096e-03 / - CHEB/ 3.099e-02 -1.559e-02 -6.099e-03 1.944e-03 / - -! Reaction index: Chemkin #1831; RMG #94246 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), C5H5O2(14481); -C5H5O2(1649)(+M)<=>C5H5O2(14481)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.351e+00 1.962e+00 -2.210e-01 -9.098e-02 / - CHEB/ 3.476e+00 9.190e-01 3.660e-02 5.525e-02 / - CHEB/ -4.687e-01 3.745e-01 6.476e-02 1.121e-02 / - CHEB/ -3.482e-01 1.436e-01 4.315e-02 -4.643e-03 / - CHEB/ -1.108e-01 4.539e-02 1.538e-02 -3.706e-03 / - CHEB/ -2.078e-02 1.103e-03 -1.766e-03 7.357e-04 / - -! Reaction index: Chemkin #1832; RMG #94118 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), C5H5O2(14579); -C5H5O2(1649)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.808e+00 6.027e-01 -3.723e-01 -8.417e-02 / - CHEB/ 3.143e+00 1.423e+00 6.286e-02 1.759e-03 / - CHEB/ -5.801e-01 4.864e-01 1.137e-01 4.556e-03 / - CHEB/ -3.523e-01 1.329e-01 5.476e-02 5.919e-03 / - CHEB/ -6.623e-02 1.754e-02 1.165e-02 3.716e-03 / - CHEB/ 2.733e-02 -1.479e-02 -4.306e-03 4.234e-03 / - -! Reaction index: Chemkin #1833; RMG #93907 -! PDep reaction: PDepNetwork #1019 -! Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1326); -C5H5O2(3323)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.797e+01 1.938e+00 -3.696e-02 -1.504e-02 / - CHEB/ 2.725e+01 1.545e-02 8.030e-03 2.247e-03 / - CHEB/ -4.162e-01 1.059e-02 5.543e-03 1.368e-03 / - CHEB/ -4.381e-01 9.645e-03 6.479e-03 3.310e-03 / - CHEB/ -2.815e-01 6.187e-03 4.343e-03 2.437e-03 / - CHEB/ -1.113e-01 2.278e-03 1.489e-03 7.512e-04 / - -! Reaction index: Chemkin #1834; RMG #93924 -! PDep reaction: PDepNetwork #1023 -! Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1326); -C5H5O2(14491)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.512e+01 1.947e+00 -3.645e-02 -1.974e-02 / - CHEB/ 3.886e+01 1.398e-02 1.014e-02 6.008e-03 / - CHEB/ -5.720e-01 -9.428e-04 -2.297e-04 2.363e-04 / - CHEB/ -3.342e-01 6.168e-03 4.321e-03 2.405e-03 / - CHEB/ -1.012e-01 6.879e-03 4.645e-03 2.438e-03 / - CHEB/ 5.256e-03 3.058e-03 1.963e-03 9.303e-04 / - -! Reaction index: Chemkin #1835; RMG #93941 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1326); -C5H5O2(14481)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.813e+01 1.953e+00 -3.223e-02 -1.752e-02 / - CHEB/ 2.663e+01 1.230e-02 8.726e-03 5.002e-03 / - CHEB/ -5.761e-01 -1.711e-03 -9.008e-04 -2.496e-04 / - CHEB/ -4.433e-01 5.220e-03 3.640e-03 2.020e-03 / - CHEB/ -2.135e-01 5.863e-03 3.987e-03 2.128e-03 / - CHEB/ -6.308e-02 2.626e-03 1.726e-03 8.638e-04 / - -! Reaction index: Chemkin #1836; RMG #93958 -! PDep reaction: PDepNetwork #1170 -! Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1326); -C5H5O2(14579)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.420e+01 1.953e+00 -3.226e-02 -1.758e-02 / - CHEB/ 3.904e+01 2.673e-02 1.858e-02 1.038e-02 / - CHEB/ -3.362e-02 7.249e-03 5.134e-03 2.959e-03 / - CHEB/ -4.783e-02 8.617e-03 5.821e-03 3.078e-03 / - CHEB/ 5.657e-02 5.073e-03 3.319e-03 1.646e-03 / - CHEB/ 7.324e-02 -5.477e-04 -5.063e-04 -4.065e-04 / - -! Reaction index: Chemkin #1837; RMG #94116 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1326); -C5H5O2(1649)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.995e+01 1.996e+00 -2.325e-03 -1.181e-03 / - CHEB/ 2.351e+01 -4.805e-03 -3.130e-03 -1.563e-03 / - CHEB/ -3.412e-01 -1.577e-04 -2.388e-05 5.758e-05 / - CHEB/ -3.808e-01 3.031e-03 2.071e-03 1.117e-03 / - CHEB/ -1.413e-01 3.061e-03 2.029e-03 1.037e-03 / - CHEB/ 7.108e-04 1.171e-03 7.195e-04 3.138e-04 / - -! Reaction index: Chemkin #1838; RMG #94786 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), C5H5O2(3323); -C5H5O2(16623)(+M)<=>C5H5O2(3323)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.013e-01 1.192e+00 -4.257e-01 -5.589e-02 / - CHEB/ 6.746e+00 9.381e-01 5.258e-02 -2.700e-02 / - CHEB/ -3.460e-01 2.012e-01 2.890e-02 2.500e-02 / - CHEB/ -1.688e-01 7.576e-02 9.284e-04 7.916e-03 / - CHEB/ -1.244e-01 4.121e-02 2.991e-03 -3.549e-03 / - CHEB/ -9.033e-02 1.175e-02 4.051e-03 -6.912e-04 / - -! Reaction index: Chemkin #1839; RMG #94787 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), C5H5O2(14491); -C5H5O2(16623)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.622e-01 -4.266e-01 -6.783e-01 -1.122e-01 / - CHEB/ 6.959e+00 1.505e+00 3.489e-02 -3.208e-02 / - CHEB/ -6.950e-01 3.197e-01 7.122e-02 2.451e-02 / - CHEB/ -2.526e-01 5.140e-02 2.865e-02 1.192e-02 / - CHEB/ -3.824e-02 6.619e-03 1.018e-02 1.200e-03 / - CHEB/ 1.761e-03 -1.930e-03 1.888e-03 6.135e-04 / - -! Reaction index: Chemkin #1840; RMG #94788 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), C5H5O2(14481); -C5H5O2(16623)(+M)<=>C5H5O2(14481)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.089e+00 1.007e+00 -5.484e-01 -1.304e-01 / - CHEB/ 7.840e+00 1.049e+00 5.384e-03 9.254e-03 / - CHEB/ -3.857e-01 2.110e-01 2.436e-02 3.109e-02 / - CHEB/ -2.127e-01 5.698e-02 2.055e-02 3.994e-03 / - CHEB/ -9.005e-02 2.955e-02 1.896e-02 -2.444e-03 / - CHEB/ -5.770e-02 1.235e-02 9.078e-03 1.240e-03 / - -! Reaction index: Chemkin #1841; RMG #94789 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), C5H5O2(14579); -C5H5O2(16623)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.608e+00 -4.254e-01 -6.821e-01 -1.130e-01 / - CHEB/ 7.500e+00 1.506e+00 3.360e-02 -3.016e-02 / - CHEB/ -5.142e-01 3.158e-01 7.067e-02 2.688e-02 / - CHEB/ -2.215e-01 4.678e-02 2.815e-02 1.395e-02 / - CHEB/ -4.134e-02 3.583e-03 1.032e-02 3.110e-03 / - CHEB/ -3.269e-03 -3.163e-03 2.699e-03 2.410e-03 / - -! Reaction index: Chemkin #1842; RMG #94132 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), C5H5O2(16623); -C5H5O2(1649)(+M)<=>C5H5O2(16623)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.279e+00 1.795e+00 -2.005e-01 -5.950e-02 / - CHEB/ 8.371e-02 2.723e-01 1.768e-03 2.037e-02 / - CHEB/ -2.749e-01 1.862e-01 -2.689e-03 1.139e-02 / - CHEB/ -1.664e-01 9.987e-02 -3.015e-03 3.829e-03 / - CHEB/ -7.342e-02 3.407e-02 -4.126e-03 -5.091e-04 / - CHEB/ -2.931e-02 5.514e-03 -2.489e-03 -1.541e-03 / - -! Reaction index: Chemkin #1843; RMG #94247 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1347); -C5H5O2(1649)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.565e+01 1.998e+00 -1.650e-03 -9.209e-04 / - CHEB/ 3.295e+01 -1.445e-03 -9.938e-04 -5.469e-04 / - CHEB/ -8.155e-01 1.172e-03 8.234e-04 4.697e-04 / - CHEB/ -4.599e-01 5.992e-04 4.201e-04 2.387e-04 / - CHEB/ -1.735e-01 3.479e-04 2.420e-04 1.356e-04 / - CHEB/ -5.569e-02 5.223e-04 3.605e-04 1.994e-04 / - -! Reaction index: Chemkin #1844; RMG #45040 -! PDep reaction: PDepNetwork #302 -! Flux pairs: C8H10O(1374), C8H10O(8046); -C8H10O(1374)(+M)<=>C8H10O(8046)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.109e+01 1.757e+00 -5.404e-01 -7.358e-03 / - CHEB/ 2.555e+01 9.811e-01 1.057e-01 -6.467e-02 / - CHEB/ -2.861e-01 2.234e-01 5.413e-02 1.394e-03 / - CHEB/ -3.087e-01 9.933e-02 2.221e-02 1.251e-02 / - CHEB/ -2.766e-01 8.720e-02 1.328e-02 -4.730e-04 / - CHEB/ -1.947e-01 4.464e-02 1.260e-02 -3.401e-03 / - -! Reaction index: Chemkin #1845; RMG #95143 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(1397); -C8H10O(8046)(+M)<=>C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.145e+00 1.321e+00 -2.899e-01 -6.552e-02 / - CHEB/ 2.937e+00 1.074e+00 1.082e-01 1.417e-02 / - CHEB/ -7.937e-01 2.212e-01 -2.545e-02 6.311e-03 / - CHEB/ -2.623e-01 1.651e-01 -8.180e-03 2.291e-04 / - CHEB/ -1.759e-01 1.181e-01 7.174e-03 1.013e-03 / - CHEB/ -1.403e-01 5.131e-02 3.985e-03 -8.848e-04 / - -! Reaction index: Chemkin #1846; RMG #95086 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(8037); -C8H10O(8046)(+M)<=>C8H10O(8037)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.420e+00 2.368e+00 -9.194e-03 -8.251e-02 / - CHEB/ 2.921e+00 6.718e-01 1.000e-01 7.115e-02 / - CHEB/ -7.368e-01 1.803e-01 -5.902e-02 1.456e-02 / - CHEB/ -3.432e-01 1.473e-01 -2.224e-02 2.110e-04 / - CHEB/ -2.317e-01 8.200e-02 8.751e-04 4.074e-03 / - CHEB/ -1.366e-01 3.095e-02 -2.085e-03 1.620e-04 / - -! Reaction index: Chemkin #1847; RMG #95145 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(1422); -C8H10O(8046)(+M)<=>C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.522e+00 1.502e+00 -4.343e-01 -1.724e-03 / - CHEB/ 1.265e+01 1.402e+00 5.301e-02 -4.940e-02 / - CHEB/ -8.904e-01 3.368e-01 8.495e-02 -1.609e-02 / - CHEB/ -4.428e-01 2.567e-02 4.788e-02 1.092e-02 / - CHEB/ -2.062e-01 1.044e-02 4.698e-03 5.952e-03 / - CHEB/ -1.140e-01 3.029e-02 -4.771e-03 -1.439e-03 / - -! Reaction index: Chemkin #1848; RMG #47543 -! PDep reaction: PDepNetwork #261 -! Flux pairs: C2H4(103), C8H10O(8046); C6H6O(1445), C8H10O(8046); -C2H4(103)+C6H6O(1445)(+M)<=>C8H10O(8046)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.386e+01 -1.518e-01 -6.594e-01 -8.587e-02 / - CHEB/ 2.059e+01 1.687e+00 3.179e-01 -3.821e-02 / - CHEB/ -5.193e-01 1.397e-01 1.423e-01 3.632e-02 / - CHEB/ -4.111e-01 -2.979e-02 2.377e-02 2.529e-02 / - CHEB/ -2.053e-01 5.530e-02 7.771e-03 1.171e-04 / - CHEB/ -1.010e-01 5.049e-02 1.326e-02 -2.129e-03 / - -! Reaction index: Chemkin #1849; RMG #47892 -! PDep reaction: PDepNetwork #508 -! Flux pairs: C8H10O(1884), C8H10O(8046); -C8H10O(1884)(+M)<=>C8H10O(8046)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.902e+00 2.736e+00 -2.962e-01 -1.901e-02 / - CHEB/ -2.353e-02 7.671e-01 6.357e-02 -3.511e-02 / - CHEB/ -2.000e-01 1.711e-01 5.229e-02 -6.119e-03 / - CHEB/ -2.756e-01 5.851e-02 3.962e-02 1.485e-02 / - CHEB/ -2.409e-01 4.270e-02 1.990e-02 8.618e-03 / - CHEB/ -1.631e-01 1.864e-02 9.516e-03 9.990e-04 / - -! Reaction index: Chemkin #1850; RMG #95146 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(1890); -C8H10O(8046)(+M)<=>C8H10O(1890)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.395e+00 -3.370e-01 -2.863e-01 -5.182e-02 / - CHEB/ 3.952e+00 1.266e+00 8.312e-02 3.728e-02 / - CHEB/ -7.411e-01 2.676e-01 -3.918e-02 7.947e-03 / - CHEB/ -3.462e-01 1.626e-01 1.096e-02 -6.285e-03 / - CHEB/ -2.243e-01 8.796e-02 3.249e-02 -3.905e-03 / - CHEB/ -1.610e-01 2.397e-02 1.613e-02 -1.148e-03 / - -! Reaction index: Chemkin #1851; RMG #95148 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(8367); -C8H10O(8046)(+M)<=>C8H10O(8367)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.185e+00 1.128e+00 -3.115e-01 -6.208e-02 / - CHEB/ 3.116e+00 9.089e-01 1.372e-01 2.163e-02 / - CHEB/ -6.746e-01 8.494e-02 -8.577e-03 2.250e-02 / - CHEB/ -1.846e-01 9.312e-02 -7.051e-03 9.917e-03 / - CHEB/ -1.329e-01 9.743e-02 1.352e-03 6.854e-03 / - CHEB/ -1.233e-01 5.630e-02 -4.258e-03 2.058e-03 / - -! Reaction index: Chemkin #1852; RMG #95147 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(8231); -C8H10O(8046)(+M)<=>C8H10O(8231)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.137e+00 2.915e+00 -2.541e-01 -8.476e-02 / - CHEB/ 2.900e+00 6.628e-01 2.303e-01 -7.933e-03 / - CHEB/ -5.894e-01 -5.299e-02 4.844e-02 1.599e-02 / - CHEB/ -2.348e-01 7.473e-03 2.001e-02 1.418e-02 / - CHEB/ -1.938e-01 4.197e-02 1.158e-02 1.360e-02 / - CHEB/ -1.279e-01 2.381e-02 -4.192e-03 8.634e-03 / - -! Reaction index: Chemkin #1853; RMG #94790 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1326); -C5H5O2(16623)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.560e+01 1.881e+00 -7.593e-02 -3.620e-02 / - CHEB/ 2.780e+01 -4.211e-02 -2.298e-02 -7.232e-03 / - CHEB/ -2.807e-01 -5.507e-02 -3.174e-02 -1.176e-02 / - CHEB/ -2.693e-01 -2.022e-02 -1.062e-02 -2.925e-03 / - CHEB/ -1.482e-01 1.483e-03 2.253e-03 2.204e-03 / - CHEB/ -5.982e-02 8.852e-03 6.019e-03 3.091e-03 / - -! Reaction index: Chemkin #1854; RMG #94791 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1347); -C5H5O2(16623)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.496e+01 1.965e+00 -2.258e-02 -1.109e-02 / - CHEB/ 4.101e+01 -5.264e-02 -3.410e-02 -1.661e-02 / - CHEB/ -7.317e-01 -2.893e-02 -1.843e-02 -8.664e-03 / - CHEB/ -5.877e-01 -1.552e-02 -9.555e-03 -4.148e-03 / - CHEB/ -3.282e-01 -4.481e-03 -2.423e-03 -6.925e-04 / - CHEB/ -1.552e-01 4.102e-03 2.963e-03 1.746e-03 / - -! Reaction index: Chemkin #1855; RMG #95013 -! PDep reaction: PDepNetwork #1237 -! Flux pairs: O2(16), C5H5O4(16667); C5H5O2(16623), C5H5O4(16667); -O2(16)+C5H5O2(16623)(+M)<=>C5H5O4(16667)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.125e+01 1.205e+00 -1.821e-01 -1.549e-05 / - CHEB/ -1.128e+00 7.660e-01 1.026e-01 -3.827e-02 / - CHEB/ -2.992e-01 5.403e-02 6.187e-02 1.455e-02 / - CHEB/ -3.914e-02 -4.583e-02 5.555e-04 1.059e-02 / - CHEB/ -2.374e-02 -1.028e-02 -4.345e-03 1.470e-03 / - CHEB/ -3.460e-02 3.330e-03 1.843e-03 7.116e-04 / - -! Reaction index: Chemkin #1856; RMG #95033 -! PDep reaction: PDepNetwork #1239 -! Flux pairs: C8H10O(8046), C8H10O(4557); -C8H10O(8046)(+M)<=>C8H10O(4557)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.376e-01 3.420e+00 -9.849e-02 -8.039e-03 / - CHEB/ 3.013e+00 5.946e-01 9.340e-02 -1.299e-03 / - CHEB/ -4.340e-01 -3.055e-02 1.289e-02 5.588e-03 / - CHEB/ -3.483e-03 -4.341e-02 -9.262e-03 1.059e-03 / - CHEB/ -4.951e-03 -2.278e-03 -7.027e-03 6.653e-04 / - CHEB/ -3.182e-02 1.209e-02 -4.462e-03 1.485e-04 / - -! Reaction index: Chemkin #1857; RMG #95910 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), CdCCdCCJdO(406); -C6H8O(1809)(+M)<=>R1_44(40)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.623e+01 5.536e-01 -4.204e-01 -5.625e-02 / - CHEB/ 3.024e+01 6.721e-01 3.784e-02 -1.695e-02 / - CHEB/ -3.314e-01 1.523e-02 3.343e-02 -1.721e-03 / - CHEB/ -2.864e-01 -5.815e-02 8.738e-03 9.286e-03 / - CHEB/ -1.922e-01 -2.054e-02 -2.642e-03 5.759e-03 / - CHEB/ -1.253e-01 9.458e-03 -8.359e-04 1.743e-04 / - -! Reaction index: Chemkin #1858; RMG #39957 -! PDep reaction: PDepNetwork #230 -! Flux pairs: R1_44(40), C6H8O(7194); C5H5O(1326), C6H8O(7194); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.124e+01 -1.201e+00 -3.859e-01 -1.987e-02 / - CHEB/ 2.694e-01 1.198e+00 -2.841e-02 -2.158e-02 / - CHEB/ -4.294e-01 3.543e-01 -8.820e-04 -1.713e-02 / - CHEB/ -3.319e-01 5.707e-02 4.961e-03 -2.850e-03 / - CHEB/ -1.442e-01 -9.713e-03 5.994e-03 1.101e-03 / - CHEB/ -3.782e-02 -1.105e-02 3.620e-03 9.262e-04 / - -! Reaction index: Chemkin #1859; RMG #39987 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(7194); -C6H8O(4572)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.710e+00 2.721e-02 -2.947e-01 -8.595e-03 / - CHEB/ 2.592e+00 1.514e+00 -1.149e-01 -6.897e-02 / - CHEB/ -5.428e-01 4.879e-01 2.262e-02 1.664e-02 / - CHEB/ -5.162e-01 1.167e-01 5.612e-05 -1.077e-02 / - CHEB/ -2.159e-01 5.284e-02 3.262e-02 1.688e-04 / - CHEB/ -6.775e-02 1.501e-02 1.747e-02 6.526e-03 / - -! Reaction index: Chemkin #1860; RMG #40017 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(7194); -C6H8O(5069)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.505e+00 -2.593e-01 -1.922e-01 1.869e-02 / - CHEB/ 6.024e+00 1.147e+00 -2.395e-01 -9.225e-02 / - CHEB/ -9.392e-02 5.486e-01 6.792e-02 9.541e-03 / - CHEB/ -4.342e-01 1.100e-01 3.394e-03 1.125e-02 / - CHEB/ -2.939e-01 4.844e-02 6.051e-03 -1.162e-02 / - CHEB/ -1.213e-01 3.483e-02 2.488e-02 2.192e-03 / - -! Reaction index: Chemkin #1861; RMG #40047 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(7194); -C6H8O(4568)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.739e+00 -2.532e-01 -1.957e-01 1.829e-02 / - CHEB/ 5.759e+00 1.158e+00 -2.360e-01 -9.247e-02 / - CHEB/ -8.187e-02 5.461e-01 6.762e-02 1.067e-02 / - CHEB/ -4.562e-01 1.087e-01 2.132e-03 1.030e-02 / - CHEB/ -2.975e-01 4.931e-02 7.084e-03 -1.154e-02 / - CHEB/ -1.156e-01 3.451e-02 2.514e-02 2.610e-03 / - -! Reaction index: Chemkin #1862; RMG #40077 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), C6H8O(7194); -C6H8O(3458)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.025e+00 -7.676e-01 -2.589e-01 4.897e-04 / - CHEB/ 1.454e+01 1.216e+00 -1.053e-01 -4.878e-02 / - CHEB/ -5.971e-01 3.628e-01 7.857e-03 -5.350e-03 / - CHEB/ -3.467e-01 1.251e-01 4.498e-03 3.399e-03 / - CHEB/ -1.160e-01 7.107e-02 1.153e-02 -2.119e-03 / - CHEB/ -3.278e-02 3.473e-02 1.580e-02 -1.191e-03 / - -! Reaction index: Chemkin #1863; RMG #40283 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(7194); -C6H8O(5080)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.109e+00 6.920e-01 -1.583e-01 9.847e-03 / - CHEB/ 4.051e+00 8.119e-01 -9.055e-02 -3.080e-02 / - CHEB/ -4.099e-01 3.151e-01 1.080e-02 -1.430e-02 / - CHEB/ -2.133e-01 1.206e-01 1.372e-02 1.126e-03 / - CHEB/ -1.381e-01 7.290e-02 4.518e-03 1.628e-03 / - CHEB/ -9.439e-02 4.853e-02 4.556e-03 -7.807e-04 / - -! Reaction index: Chemkin #1864; RMG #96369 -! PDep reaction: PDepNetwork #1276 -! Flux pairs: C6H8O(7194), C6H8O(4569); -C6H8O(7194)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.340e+01 -1.185e+00 5.541e-02 8.170e-02 / - CHEB/ 2.030e+01 2.039e+00 1.192e-01 -1.427e-02 / - CHEB/ -8.220e-01 -1.451e-01 -2.606e-01 -1.282e-02 / - CHEB/ -7.885e-01 -2.373e-01 -7.667e-02 5.515e-02 / - CHEB/ -2.036e-01 1.045e-01 5.418e-02 -1.740e-03 / - CHEB/ -4.965e-02 1.486e-02 -6.252e-02 -6.809e-02 / - -! Reaction index: Chemkin #1865; RMG #46218 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(7194); -C6H8O(3457)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.433e+00 -1.410e+00 -1.487e-01 7.169e-02 / - CHEB/ 1.533e+01 1.848e+00 1.961e-01 1.087e-01 / - CHEB/ -3.877e-01 4.385e-01 -5.014e-02 -2.380e-02 / - CHEB/ -5.821e-01 -9.057e-02 -1.271e-01 -7.505e-02 / - CHEB/ -2.847e-01 -7.364e-02 -4.184e-02 -2.015e-02 / - CHEB/ -5.628e-02 4.460e-02 3.365e-02 1.628e-02 / - -! Reaction index: Chemkin #1866; RMG #76926 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), C6H8O(7194); -C6H8O(1809)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.767e+00 5.296e-02 -1.745e-01 -5.917e-02 / - CHEB/ 1.723e+01 6.025e-01 1.011e-03 1.866e-02 / - CHEB/ -1.440e-01 2.996e-01 -5.016e-02 -9.447e-03 / - CHEB/ -2.117e-01 1.803e-01 -3.925e-03 -6.856e-03 / - CHEB/ -1.677e-01 7.954e-02 1.489e-02 -1.361e-05 / - CHEB/ -9.640e-02 1.833e-02 8.695e-03 2.191e-03 / - -! Reaction index: Chemkin #1867; RMG #78152 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), C6H8O(7194); -C6H8O(1955)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.535e+00 1.201e+00 8.835e-02 -8.354e-02 / - CHEB/ 1.403e+01 -9.320e-02 7.224e-02 9.003e-02 / - CHEB/ -2.395e-01 1.796e-01 -9.003e-02 1.359e-02 / - CHEB/ -3.063e-01 2.311e-01 -2.409e-02 -1.796e-02 / - CHEB/ -2.304e-01 1.224e-01 1.827e-02 -9.710e-03 / - CHEB/ -1.155e-01 2.763e-02 1.602e-02 1.414e-03 / - -! Reaction index: Chemkin #1868; RMG #79330 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(7194); -C6H8O(5930)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.378e+01 1.103e+00 -4.861e-01 -8.155e-02 / - CHEB/ 2.023e+01 5.467e-01 1.267e-01 3.063e-02 / - CHEB/ -3.878e+00 2.421e-01 1.126e-01 3.597e-02 / - CHEB/ -9.751e-01 -3.014e-01 -6.779e-02 -7.648e-04 / - CHEB/ -2.243e-01 -2.356e-01 -5.461e-02 -1.137e-02 / - CHEB/ -2.436e-04 -6.245e-02 -1.518e-02 -6.866e-03 / - -! Reaction index: Chemkin #1869; RMG #80438 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(7194); -C6H8O(8620)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.317e+01 2.970e+00 -4.666e-01 -9.528e-02 / - CHEB/ 1.282e+01 3.721e-01 1.508e-01 1.793e-02 / - CHEB/ -3.824e+00 1.917e-01 1.080e-01 3.946e-02 / - CHEB/ -1.049e+00 -2.824e-01 -9.617e-02 7.851e-03 / - CHEB/ -2.599e-01 -2.003e-01 -8.195e-02 -7.094e-03 / - CHEB/ 1.695e-03 -3.716e-02 -2.494e-02 -1.009e-02 / - -! Reaction index: Chemkin #1870; RMG #80870 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(7194); -C6H8O(6376)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.045e+01 3.003e+00 -4.538e-01 -9.451e-02 / - CHEB/ 1.038e+01 4.148e-01 1.667e-01 1.820e-02 / - CHEB/ -4.066e+00 2.106e-01 1.142e-01 3.875e-02 / - CHEB/ -1.033e+00 -2.687e-01 -9.173e-02 7.443e-03 / - CHEB/ -2.611e-01 -1.893e-01 -7.812e-02 -7.108e-03 / - CHEB/ -2.554e-02 -3.405e-02 -2.301e-02 -9.240e-03 / - -! Reaction index: Chemkin #1871; RMG #81371 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(7194); -C6H8O(8883)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.419e+01 2.962e+00 -4.695e-01 -9.543e-02 / - CHEB/ 1.374e+01 3.621e-01 1.472e-01 1.789e-02 / - CHEB/ -3.699e+00 1.872e-01 1.065e-01 3.963e-02 / - CHEB/ -1.021e+00 -2.855e-01 -9.720e-02 7.927e-03 / - CHEB/ -2.949e-01 -2.027e-01 -8.279e-02 -7.111e-03 / - CHEB/ -3.323e-02 -3.765e-02 -2.530e-02 -1.031e-02 / - -! Reaction index: Chemkin #1872; RMG #96419 -! PDep reaction: PDepNetwork #1276 -! Flux pairs: C6H8O(7194), C6H8O(7508); -C6H8O(7194)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.773e+01 1.596e+00 2.441e-02 1.138e-01 / - CHEB/ 2.611e+01 1.895e+00 -1.629e-02 -1.144e-01 / - CHEB/ -1.718e+00 -3.773e-01 -9.247e-02 9.864e-02 / - CHEB/ -6.623e-01 -5.211e-02 3.517e-02 2.598e-02 / - CHEB/ -1.418e-01 -1.710e-02 -7.832e-02 -6.342e-02 / - CHEB/ -3.103e-02 7.259e-03 -1.057e-02 -3.439e-04 / - -! Reaction index: Chemkin #1873; RMG #96427 -! PDep reaction: PDepNetwork #1276 -! Flux pairs: C6H8O(7194), R1_44(40); C6H8O(7194), C5H5O(1347); -C6H8O(7194)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.528e+01 1.906e+00 -5.304e-02 -1.951e-02 / - CHEB/ 3.350e+01 5.319e-04 1.709e-03 1.935e-03 / - CHEB/ -1.862e+00 1.243e-01 6.640e-02 2.139e-02 / - CHEB/ -7.109e-01 1.738e-02 8.981e-03 2.598e-03 / - CHEB/ -8.018e-02 -6.281e-02 -3.017e-02 -6.699e-03 / - CHEB/ 4.212e-02 -1.985e-02 -1.007e-02 -2.813e-03 / - -! Reaction index: Chemkin #1874; RMG #96428 -! PDep reaction: PDepNetwork #1276 -! Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1786); -C6H8O(7194)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.179e+01 1.657e+00 -1.815e-01 -5.915e-02 / - CHEB/ 2.574e+01 2.122e-01 1.256e-01 5.068e-02 / - CHEB/ -3.277e+00 2.197e-01 9.313e-02 1.367e-02 / - CHEB/ -9.585e-01 -7.590e-02 -3.415e-02 -6.080e-03 / - CHEB/ -2.292e-01 -9.434e-02 -2.938e-02 4.655e-03 / - CHEB/ -5.223e-02 1.201e-02 -4.531e-04 -4.658e-03 / - -! Reaction index: Chemkin #1875; RMG #96429 -! PDep reaction: PDepNetwork #1276 -! Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1325); -C6H8O(7194)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.504e+01 1.785e+00 -1.209e-01 -4.438e-02 / - CHEB/ 2.773e+01 1.769e-01 1.047e-01 4.223e-02 / - CHEB/ -2.726e+00 1.015e-01 4.461e-02 7.440e-03 / - CHEB/ -9.868e-01 -3.704e-02 -1.716e-02 -3.506e-03 / - CHEB/ -2.632e-01 -4.510e-02 -1.619e-02 4.629e-04 / - CHEB/ -2.821e-02 1.911e-03 -3.371e-03 -4.245e-03 / - -! Reaction index: Chemkin #1876; RMG #96430 -! PDep reaction: PDepNetwork #1276 -! Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1777); -C6H8O(7194)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.504e+01 1.531e+00 -2.529e-01 -8.529e-02 / - CHEB/ 2.642e+01 2.733e-01 1.545e-01 5.638e-02 / - CHEB/ -3.520e+00 1.677e-01 7.014e-02 1.206e-02 / - CHEB/ -1.072e+00 -1.266e-01 -5.539e-02 -8.238e-03 / - CHEB/ -3.597e-01 -9.980e-02 -3.657e-02 -3.700e-04 / - CHEB/ -9.779e-02 -1.023e-02 -1.115e-02 -6.016e-03 / - -! Reaction index: Chemkin #1877; RMG #84072 -! PDep reaction: PDepNetwork #974 -! Flux pairs: C5H6O3(1630), C5H5O4(14916); O2(16), OH_rad(18); -O2(16)+C5H6O3(1630)(+M)<=>OH_rad(18)+C5H5O4(14916)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.085e+00 -1.573e-06 -1.097e-06 -6.195e-07 / - CHEB/ 9.499e+00 -3.668e-07 -2.560e-07 -1.445e-07 / - CHEB/ 1.446e-01 -4.481e-07 -3.127e-07 -1.765e-07 / - CHEB/ 5.005e-02 -2.249e-07 -1.570e-07 -8.861e-08 / - CHEB/ 2.314e-02 -1.329e-07 -9.274e-08 -5.235e-08 / - CHEB/ 1.089e-02 -7.465e-08 -5.209e-08 -2.941e-08 / - -! Reaction index: Chemkin #1878; RMG #95016 -! PDep reaction: PDepNetwork #1237 -! Flux pairs: O2(16), C5H5O4(14916); C5H5O2(16623), C5H5O4(14916); -O2(16)+C5H5O2(16623)(+M)<=>C5H5O4(14916)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.912e+00 1.224e+00 -1.598e-01 -1.322e-03 / - CHEB/ -9.492e-01 8.427e-01 1.062e-01 -2.966e-02 / - CHEB/ -3.608e-01 7.362e-03 7.145e-02 2.277e-02 / - CHEB/ -9.570e-02 -6.432e-02 -6.826e-03 1.137e-02 / - CHEB/ -5.156e-02 -1.297e-02 -1.005e-02 -1.735e-03 / - CHEB/ -2.943e-02 -6.469e-04 -2.155e-03 -1.628e-03 / - -! Reaction index: Chemkin #1879; RMG #97172 -! PDep reaction: PDepNetwork #1283 -! Flux pairs: C5H5O4(14916), C5H5O4(16667); -C5H5O4(14916)(+M)<=>C5H5O4(16667)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.091e+01 3.962e+00 -2.586e-02 -1.399e-02 / - CHEB/ 2.397e+01 1.972e-02 1.306e-02 6.636e-03 / - CHEB/ -1.693e+00 -5.233e-03 -3.318e-03 -1.523e-03 / - CHEB/ -3.362e-01 -3.714e-04 -3.059e-04 -2.190e-04 / - CHEB/ -2.608e-01 4.305e-03 2.930e-03 1.573e-03 / - CHEB/ -1.845e-01 2.402e-03 1.684e-03 9.591e-04 / - -! Reaction index: Chemkin #1880; RMG #96912 -! PDep reaction: PDepNetwork #1281 -! Flux pairs: O2(16), C8H11O3(15); C8H11O(14), C8H11O3(15); -O2(16)+C8H11O(14)(+M)<=>C8H11O3(15)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.072e+01 1.841e+00 -9.930e-02 -4.456e-02 / - CHEB/ -4.542e-01 1.009e-01 5.904e-02 2.261e-02 / - CHEB/ -1.226e-01 -1.511e-03 1.764e-03 3.387e-03 / - CHEB/ -1.675e-01 3.105e-02 1.825e-02 7.127e-03 / - CHEB/ -1.168e-01 1.818e-02 1.138e-02 5.093e-03 / - CHEB/ -2.891e-02 -1.201e-03 -3.647e-04 2.394e-04 / - -! Reaction index: Chemkin #1881; RMG #96946 -! Template reaction: H_Abstraction -! Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2O2(28), hydroperoxyl(17); -! From training reaction 37 used for H2O2;OOC -! Exact match found for rate rule [H2O2;OOC] -! Euclidian distance = 0 -! Multiplied by reaction path degeneracy 2.0 -! family: H_Abstraction -H2O2(28)+NC3H7O2(178)<=>hydroperoxyl(17)+NC3H7O2H(179) 1.840000e-01 3.960 6.630 - -! Reaction index: Chemkin #1882; RMG #96977 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R -OH_rad(18)+C8H13O2(2658)<=>H2O(27)+C8H12O2(2847) 9.445080e+09 0.509 0.000 - -! Reaction index: Chemkin #1883; RMG #20324 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(3480), C8H12O2(2847); -! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C8H11O2(3480)<=>O2(16)+C8H12O2(2847) 2.998541e-04 4.539 18.834 - -! Reaction index: Chemkin #1884; RMG #20360 -! PDep reaction: PDepNetwork #232 -! Flux pairs: C8H12O2(2847), H_rad(19); C8H12O2(2847), C8H11O2(3480); -C8H12O2(2847)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.317e+01 5.499e-01 -7.753e-03 1.969e-02 / - CHEB/ 1.877e+01 6.563e-01 -6.572e-02 8.479e-03 / - CHEB/ -7.411e-01 3.922e-01 -1.516e-02 -2.002e-02 / - CHEB/ -4.766e-01 1.729e-01 1.005e-02 -1.192e-02 / - CHEB/ -2.964e-01 6.029e-02 1.627e-02 -3.194e-03 / - CHEB/ -1.605e-01 7.014e-03 1.249e-02 1.030e-03 / - -! Reaction index: Chemkin #1885; RMG #20612 -! PDep reaction: PDepNetwork #233 -! Flux pairs: C8H12O2(2871), H_rad(19); C8H12O2(2871), C8H11O2(3480); -C8H12O2(2871)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.258e+01 1.794e-01 -2.114e-01 -4.578e-02 / - CHEB/ 1.808e+01 8.076e-01 2.161e-03 1.909e-02 / - CHEB/ -8.145e-01 3.846e-01 -7.951e-03 -1.151e-02 / - CHEB/ -5.180e-01 2.158e-01 3.361e-02 -7.942e-03 / - CHEB/ -2.851e-01 8.613e-02 3.198e-02 7.879e-04 / - CHEB/ -1.492e-01 6.718e-03 1.401e-02 2.495e-03 / - -! Reaction index: Chemkin #1886; RMG #20840 -! PDep reaction: PDepNetwork #219 -! Flux pairs: C8H12O2(3210), H_rad(19); C8H12O2(3210), C8H11O2(3480); -C8H12O2(3210)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.116e+01 -6.982e-01 -3.010e-01 -5.633e-02 / - CHEB/ 1.821e+01 8.115e-01 2.456e-01 1.822e-02 / - CHEB/ -3.794e-01 -4.422e-02 9.083e-03 3.376e-02 / - CHEB/ -2.745e-01 1.366e-02 -1.643e-02 5.187e-03 / - CHEB/ -1.864e-01 4.948e-02 2.555e-03 9.899e-04 / - CHEB/ -1.284e-01 2.021e-02 -5.273e-04 1.368e-03 / - -! Reaction index: Chemkin #1887; RMG #21410 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); PB8(20), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -C8H11O2(3480)+PB8(20)<=>2BF(1)+C8H12O2(2847) 1.707650e+13 0.000 2.354 - -! Reaction index: Chemkin #1888; RMG #21417 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); PB9(21), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -C8H11O2(3480)+PB9(21)<=>2BF(1)+C8H12O2(2847) 3.415300e+13 0.000 0.761 - -! Reaction index: Chemkin #1889; RMG #21424 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); PB10(22), 2BF(1); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -C8H11O2(3480)+PB10(22)<=>2BF(1)+C8H12O2(2847) 3.415300e+13 0.000 0.876 - -! Reaction index: Chemkin #1890; RMG #21431 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); C8H13O(1335), 2BF(1); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -C8H11O2(3480)+C8H13O(1335)<=>2BF(1)+C8H12O2(2847) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1891; RMG #22768 -! PDep reaction: PDepNetwork #238 -! Flux pairs: C8H12O2(3189), H_rad(19); C8H12O2(3189), C8H11O2(3480); -C8H12O2(3189)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.564e+00 1.266e+00 -2.975e-01 -5.731e-02 / - CHEB/ 5.132e+00 7.807e-01 2.586e-01 1.370e-02 / - CHEB/ -7.193e-01 -7.190e-02 2.443e-02 3.188e-02 / - CHEB/ -3.303e-01 -1.633e-02 -6.362e-03 4.648e-03 / - CHEB/ -1.783e-01 2.572e-02 8.667e-03 4.960e-04 / - CHEB/ -1.184e-01 3.584e-03 3.346e-03 1.218e-03 / - -! Reaction index: Chemkin #1892; RMG #23048 -! PDep reaction: PDepNetwork #239 -! Flux pairs: C8H12O2(3601), H_rad(19); C8H12O2(3601), C8H11O2(3480); -C8H12O2(3601)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.553e+00 1.166e+00 -3.239e-01 -5.578e-02 / - CHEB/ 9.480e+00 8.088e-01 2.462e-01 1.945e-03 / - CHEB/ -6.802e-01 -1.509e-02 4.608e-02 3.117e-02 / - CHEB/ -4.028e-01 -9.741e-03 1.926e-03 8.843e-03 / - CHEB/ -2.594e-01 1.678e-02 6.096e-03 1.451e-03 / - CHEB/ -1.415e-01 -9.916e-04 1.445e-03 9.905e-04 / - -! Reaction index: Chemkin #1893; RMG #24323 -! PDep reaction: PDepNetwork #270 -! Flux pairs: C8H12O2(3525), H_rad(19); C8H12O2(3525), C8H11O2(3480); -C8H12O2(3525)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.460e+01 -1.048e+00 -3.821e-01 -3.215e-02 / - CHEB/ 1.912e+01 1.583e+00 -5.202e-02 -3.184e-02 / - CHEB/ -7.298e-01 5.167e-01 3.593e-02 -2.577e-02 / - CHEB/ -3.476e-01 1.362e-01 5.027e-02 7.878e-03 / - CHEB/ -1.820e-01 3.498e-02 2.203e-02 9.685e-03 / - CHEB/ -1.528e-01 1.344e-02 7.442e-03 -1.067e-03 / - -! Reaction index: Chemkin #1894; RMG #25580 -! PDep reaction: PDepNetwork #274 -! Flux pairs: C8H12O2(4192), H_rad(19); C8H12O2(4192), C8H11O2(3480); -C8H12O2(4192)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.741e+01 -1.726e+00 -6.079e-01 -1.152e-02 / - CHEB/ 1.875e+01 1.906e+00 4.199e-02 -2.094e-02 / - CHEB/ -9.561e-01 2.103e-01 3.716e-02 -2.570e-03 / - CHEB/ -4.734e-01 -6.336e-02 3.157e-02 3.729e-03 / - CHEB/ -1.853e-01 -1.570e-02 1.237e-02 9.337e-03 / - CHEB/ -1.003e-01 2.547e-02 -4.822e-03 3.096e-03 / - -! Reaction index: Chemkin #1895; RMG #35172 -! Template reaction: H_Abstraction -! Flux pairs: hydroperoxyl(17), H2O2(28); C8H12O2(2847), C8H11O2(3480); -! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C8H12O2(2847)<=>H2O2(28)+C8H11O2(3480) 4.486829e+03 2.720 5.911 - -! Reaction index: Chemkin #1896; RMG #35564 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_3(8), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_3(8)+C8H11O2(3480)<=>C8H10O(1422)+C8H12O2(2847) 3.415300e+13 0.000 6.018 - -! Reaction index: Chemkin #1897; RMG #35571 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1422); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O2(3480)<=>C8H10O(1422)+C8H12O2(2847) 3.415300e+13 0.000 2.118 - -! Reaction index: Chemkin #1898; RMG #35975 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_0(2), C8H10O(1374); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_0(2)+C8H11O2(3480)<=>C8H10O(1374)+C8H12O2(2847) 3.415300e+13 0.000 2.730 - -! Reaction index: Chemkin #1899; RMG #35979 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1374); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 3.0 -2BF_radical_1(4)+C8H11O2(3480)<=>C8H10O(1374)+C8H12O2(2847) 2.169000e+13 0.000 11.717 - -! Reaction index: Chemkin #1900; RMG #42656 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2847); -! Estimated from node Root_Ext-1R!H-R -C8H11O2(3480)+C8H13O2(2658)<=>C8H12O2(2847)+C8H12O2(2847) 9.445080e+09 0.509 0.000 - -! Reaction index: Chemkin #1901; RMG #48930 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); C2H5(127), C2H4(103); -! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C -! Multiplied by reaction path degeneracy 3.0 -C2H5(127)+C8H11O2(3480)<=>C2H4(103)+C8H12O2(2847) 7.230000e+13 0.000 3.158 - -! Reaction index: Chemkin #1902; RMG #49034 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_1(4)+C8H11O2(3480)<=>C8H10O(1397)+C8H12O2(2847) 3.415300e+13 0.000 2.920 - -! Reaction index: Chemkin #1903; RMG #49035 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1397); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -2BF_radical_2(6)+C8H11O2(3480)<=>C8H10O(1397)+C8H12O2(2847) 3.415300e+13 0.000 2.634 - -! Reaction index: Chemkin #1904; RMG #51808 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); NC3H7(175), C3H6(177); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -NC3H7(175)+C8H11O2(3480)<=>C3H6(177)+C8H12O2(2847) 3.415300e+13 0.000 2.594 - -! Reaction index: Chemkin #1905; RMG #51815 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C8H12O2(2847); IC3H7(176), C3H6(177); -! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C -! Multiplied by reaction path degeneracy 6.0 -IC3H7(176)+C8H11O2(3480)<=>C3H6(177)+C8H12O2(2847) 4.338000e+13 0.000 11.568 - -! Reaction index: Chemkin #1906; RMG #57367 -! PDep reaction: PDepNetwork #760 -! Flux pairs: C7H12O(3335), C8H11O2(3480); CO(108), H_rad(19); -CO(108)+C7H12O(3335)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.506e+01 -2.032e+00 -1.466e-01 -4.697e-02 / - CHEB/ 2.624e+01 5.148e-01 7.400e-02 5.386e-02 / - CHEB/ 9.172e-04 1.965e-01 -5.648e-02 -2.999e-03 / - CHEB/ -4.754e-01 1.774e-01 -1.176e-02 -2.513e-03 / - CHEB/ -2.528e-01 1.082e-01 2.400e-03 -2.887e-03 / - CHEB/ -5.135e-02 4.853e-02 2.027e-03 -4.564e-03 / - -! Reaction index: Chemkin #1907; RMG #62480 -! PDep reaction: PDepNetwork #798 -! Flux pairs: C8H10O(1422), C8H11O2(3480); H2O(27), H_rad(19); -H2O(27)+C8H10O(1422)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.731e+01 -1.213e+00 -3.855e-01 -6.096e-02 / - CHEB/ 2.238e+01 1.097e+00 2.240e-01 -8.552e-03 / - CHEB/ -2.539e-01 -3.166e-02 4.455e-02 9.736e-03 / - CHEB/ -4.046e-01 -7.183e-02 1.282e-02 2.231e-02 / - CHEB/ -2.302e-01 7.847e-03 -1.652e-03 6.949e-03 / - CHEB/ -1.061e-01 3.354e-02 2.936e-03 -4.449e-03 / - -! Reaction index: Chemkin #1908; RMG #66603 -! Template reaction: Disproportionation -! Flux pairs: C8H11O2(3480), C7H12O(3335); C7H13O(10279), C8H12O2(2847); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -C7H13O(10279)+C8H11O2(3480)<=>C7H12O(3335)+C8H12O2(2847) 1.810000e+13 0.000 5.258 - -! Reaction index: Chemkin #1909; RMG #90874 -! PDep reaction: PDepNetwork #1175 -! Flux pairs: C8H12O2(3499), H_rad(19); C8H12O2(3499), C8H11O2(3480); -C8H12O2(3499)(+M)<=>H_rad(19)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.832e+01 -5.237e-01 -3.740e-01 -4.713e-02 / - CHEB/ 1.938e+01 1.150e+00 1.290e-01 2.848e-02 / - CHEB/ -5.495e-01 1.739e-01 -5.068e-02 3.457e-02 / - CHEB/ -3.665e-01 9.622e-02 -2.740e-02 -2.230e-03 / - CHEB/ -2.034e-01 4.850e-02 1.865e-02 -8.210e-03 / - CHEB/ -1.205e-01 -6.742e-03 1.912e-02 -3.592e-03 / - -! Reaction index: Chemkin #1910; RMG #96914 -! PDep reaction: PDepNetwork #1281 -! Flux pairs: C8H11O(14), C8H11O2(3480); O2(16), O(26); -O2(16)+C8H11O(14)(+M)<=>O(26)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.261e+01 -1.518e-01 -9.492e-02 -4.287e-02 / - CHEB/ 4.116e-02 1.037e-01 6.097e-02 2.362e-02 / - CHEB/ -7.930e-03 -4.344e-03 9.615e-05 2.757e-03 / - CHEB/ 1.493e-02 2.738e-02 1.618e-02 6.421e-03 / - CHEB/ 8.847e-03 1.599e-02 1.016e-02 4.690e-03 / - CHEB/ -1.153e-03 -1.510e-03 -5.883e-04 1.105e-04 / - -! Reaction index: Chemkin #1911; RMG #96928 -! PDep reaction: PDepNetwork #1282 -! Flux pairs: C8H11O3(15), O(26); C8H11O3(15), C8H11O2(3480); -C8H11O3(15)(+M)<=>O(26)+C8H11O2(3480)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.340e+00 9.033e-01 -1.468e-01 -2.094e-04 / - CHEB/ 2.889e+00 9.385e-01 -1.045e-02 -3.860e-02 / - CHEB/ -3.764e-01 1.700e-01 9.452e-02 -1.948e-03 / - CHEB/ -1.388e-01 -1.178e-02 4.265e-02 1.636e-02 / - CHEB/ -6.903e-02 -1.007e-02 7.804e-03 9.062e-03 / - CHEB/ -2.389e-02 -1.206e-02 -1.973e-03 3.343e-03 / - -! Reaction index: Chemkin #1912; RMG #97322 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_2(6), 2BF(1); -! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -2BF_radical_2(6)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 6.189024e-01 3.527 4.372 - -! Reaction index: Chemkin #1913; RMG #97323 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_1(4), 2BF(1); -! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -2BF_radical_1(4)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 6.189024e-01 3.527 4.372 - -! Reaction index: Chemkin #1914; RMG #97324 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_3(8), 2BF(1); -! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -2BF_radical_3(8)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 7.856017e-11 6.375 -0.460 - -! Reaction index: Chemkin #1915; RMG #97325 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_0(2), 2BF(1); -! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] -! Euclidian distance = 1.0 -! family: H_Abstraction -2BF_radical_0(2)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 6.500000e-03 4.245 7.200 - -! Reaction index: Chemkin #1916; RMG #97326 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(10), 2BF(1); -! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -! Euclidian distance = 2.8284271247461903 -! family: H_Abstraction -C8H11O(10)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1917; RMG #97327 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(12), 2BF(1); -! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -! Euclidian distance = 2.8284271247461903 -! family: H_Abstraction -C8H11O(12)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1918; RMG #97328 -! Template reaction: H_Abstraction -! Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(14), 2BF(1); -! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -C8H11O(14)+C8H12O2(2847)<=>C8H11O2(3480)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1919; RMG #98009 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H -H_rad(19)+C8H13O2(2658)<=>H2(23)+C8H12O2(2847) 9.040000e+11 0.000 0.000 - -! Reaction index: Chemkin #1920; RMG #98231 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2871); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -C8H11O2(3480)+C8H13O2(2658)<=>C8H12O2(2871)+C8H12O2(2847) 3.415300e+13 0.000 4.373 - -! Reaction index: Chemkin #1921; RMG #98723 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2658), C8H12O2(2871); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+C8H13O2(2658)<=>H2O(27)+C8H12O2(2871) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1922; RMG #100963 -! PDep reaction: PDepNetwork #1284 -! Flux pairs: C8H11O2(3480), O(26); C8H11O2(3480), C8H11O(14); -C8H11O2(3480)(+M)<=>O(26)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.587e+01 1.982e+00 -1.167e-02 -5.637e-03 / - CHEB/ 5.153e+01 -3.207e-02 -2.057e-02 -9.853e-03 / - CHEB/ 3.545e-02 -2.158e-02 -1.364e-02 -6.335e-03 / - CHEB/ -1.433e-01 -9.522e-03 -5.746e-03 -2.393e-03 / - CHEB/ -1.370e-01 -1.463e-04 2.904e-04 5.145e-04 / - CHEB/ -1.180e-01 4.760e-03 3.327e-03 1.853e-03 / - -! Reaction index: Chemkin #1923; RMG #11584 -! PDep reaction: PDepNetwork #101 -! Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); -O2(16)+C6H7O(1786)(+M)<=>C6H7O3(1957)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.086e+01 1.432e+00 -1.385e-01 -8.656e-03 / - CHEB/ -1.588e+00 6.544e-01 1.306e-01 -5.111e-03 / - CHEB/ -3.017e-01 -3.942e-02 2.294e-02 1.348e-02 / - CHEB/ 6.244e-03 -4.544e-02 -1.375e-02 1.289e-04 / - CHEB/ -1.178e-02 -3.913e-03 -3.182e-03 -8.745e-04 / - CHEB/ -3.557e-02 5.334e-05 5.069e-04 3.394e-04 / -DUPLICATE - -! Reaction index: Chemkin #1924; RMG #20565 -! PDep reaction: PDepNetwork #102 -! Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); -O2(16)+C6H7O(1786)(+M)<=>C6H7O3(1957)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.299e+01 -1.334e-02 -8.733e-03 -4.426e-03 / - CHEB/ 2.165e+01 3.794e-03 1.890e-03 4.332e-04 / - CHEB/ -1.230e+00 1.215e-03 1.171e-03 9.108e-04 / - CHEB/ -3.344e-01 2.284e-03 1.407e-03 6.440e-04 / - CHEB/ -1.274e-01 -2.299e-04 -1.171e-04 -3.591e-05 / - CHEB/ -4.921e-02 -6.552e-04 -4.447e-04 -2.367e-04 / -DUPLICATE - -! Reaction index: Chemkin #1925; RMG #89403 -! PDep reaction: PDepNetwork #318 -! Flux pairs: hydroperoxyl(17), C6H7O3(1957); C6H6O(1445), C6H7O3(1957); -hydroperoxyl(17)+C6H6O(1445)(+M)<=>C6H7O3(1957)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.150e+01 1.630e+00 -2.044e-01 -6.862e-02 / - CHEB/ 1.144e+01 1.212e-01 6.073e-02 1.447e-02 / - CHEB/ 9.444e-01 5.712e-02 3.145e-02 9.987e-03 / - CHEB/ 2.015e-01 7.746e-02 3.729e-02 7.587e-03 / - CHEB/ -6.734e-02 3.735e-02 1.918e-02 5.078e-03 / - CHEB/ -9.286e-02 -6.350e-04 1.695e-03 2.382e-03 / - -! Reaction index: Chemkin #1926; RMG #70750 -! PDep reaction: PDepNetwork #918 -! Flux pairs: O2(16), C7H8O3(13179); C7H8O(7420), C7H8O3(13179); -O2(16)+C7H8O(7420)(+M)<=>C7H8O3(13179)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.886e-02 2.000e+00 -1.809e-05 -1.021e-05 / - CHEB/ 7.138e+00 -2.117e-06 -1.477e-06 -8.334e-07 / - CHEB/ -2.325e-01 1.690e-05 1.179e-05 6.656e-06 / - CHEB/ -1.674e-01 1.260e-05 8.793e-06 4.963e-06 / - CHEB/ -2.925e-02 2.042e-07 1.424e-07 8.033e-08 / - CHEB/ 2.276e-02 -5.118e-06 -3.571e-06 -2.016e-06 / - -! Reaction index: Chemkin #1927; RMG #82742 -! PDep reaction: PDepNetwork #1019 -! Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(14585); -C5H5O2(3323)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.286e+00 -5.529e-01 -4.404e-01 -6.181e-02 / - CHEB/ 6.309e+00 1.568e+00 -2.074e-02 -5.146e-02 / - CHEB/ -2.643e-01 3.288e-01 9.416e-02 1.623e-02 / - CHEB/ -2.936e-01 1.650e-02 3.514e-02 1.485e-02 / - CHEB/ -1.826e-01 -8.092e-03 1.457e-02 1.954e-04 / - CHEB/ -8.261e-02 -4.691e-03 8.494e-03 -5.647e-04 / - -! Reaction index: Chemkin #1928; RMG #82977 -! PDep reaction: PDepNetwork #1023 -! Flux pairs: C5H5O2(14491), CO(108); C5H5O2(14491), C4H5O(14585); -C5H5O2(14491)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.633e+00 4.509e-01 -6.291e-02 1.565e-03 / - CHEB/ 1.575e+01 7.219e-01 -7.443e-02 -6.412e-03 / - CHEB/ -6.868e-01 3.773e-01 -3.653e-04 -1.122e-02 / - CHEB/ -2.926e-01 1.142e-01 2.635e-02 -4.098e-03 / - CHEB/ -9.363e-02 -7.908e-04 1.634e-02 2.443e-03 / - CHEB/ -1.461e-02 -2.152e-02 2.295e-03 2.784e-03 / - -! Reaction index: Chemkin #1929; RMG #84022 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(14585); -C5H5O2(14481)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.958e+00 3.468e-01 -2.061e-01 -4.972e-02 / - CHEB/ 4.429e+00 8.837e-01 -4.335e-02 6.946e-03 / - CHEB/ -5.204e-01 4.030e-01 4.912e-02 -2.159e-03 / - CHEB/ -3.409e-01 7.669e-02 4.732e-02 1.604e-03 / - CHEB/ -1.492e-01 -2.869e-02 1.463e-02 3.970e-03 / - CHEB/ -4.441e-02 -2.787e-02 -2.308e-03 1.695e-03 / - -! Reaction index: Chemkin #1930; RMG #89626 -! PDep reaction: PDepNetwork #1170 -! Flux pairs: C5H5O2(14579), CO(108); C5H5O2(14579), C4H5O(14585); -C5H5O2(14579)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.230e+00 4.004e-01 -1.063e-01 -8.171e-03 / - CHEB/ 1.536e+01 6.901e-01 -9.105e-02 -5.444e-03 / - CHEB/ -5.625e-01 3.633e-01 1.572e-04 -1.126e-02 / - CHEB/ -2.919e-01 9.793e-02 2.499e-02 -8.251e-03 / - CHEB/ -1.044e-01 -1.436e-02 1.498e-02 -1.009e-03 / - CHEB/ -2.118e-02 -2.884e-02 1.823e-03 1.653e-03 / - -! Reaction index: Chemkin #1931; RMG #94296 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(14585); -C5H5O2(1649)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.752e+00 -8.539e-01 -3.913e-01 -6.447e-02 / - CHEB/ 4.294e+00 1.705e+00 1.340e-01 1.110e-02 / - CHEB/ -4.916e-01 4.065e-01 1.252e-01 1.235e-02 / - CHEB/ -3.965e-01 7.050e-02 3.732e-02 3.629e-03 / - CHEB/ -1.287e-01 8.786e-03 5.446e-04 -1.759e-03 / - CHEB/ -2.102e-02 -5.299e-03 -9.119e-03 -1.153e-03 / - -! Reaction index: Chemkin #1932; RMG #94858 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(14585); -C5H5O2(16623)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.914e-01 -1.748e+00 -7.033e-01 -1.187e-01 / - CHEB/ 8.673e+00 1.788e+00 9.615e-02 -1.566e-02 / - CHEB/ -4.135e-01 2.264e-01 7.558e-02 3.180e-02 / - CHEB/ -2.668e-01 -1.717e-02 1.682e-02 9.091e-03 / - CHEB/ -1.085e-01 -6.178e-03 5.489e-03 1.810e-04 / - CHEB/ -5.695e-02 7.132e-03 1.495e-03 1.186e-04 / - -! Reaction index: Chemkin #1933; RMG #102287 -! PDep reaction: PDepNetwork #1321 -! Flux pairs: C4H5O(14585), hcch(101); C4H5O(14585), CH3CO(104); -C4H5O(14585)(+M)<=>hcch(101)+CH3CO(104)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.321e-01 1.329e+00 -1.735e-01 -6.422e-02 / - CHEB/ 9.059e+00 1.558e-01 1.196e-01 1.945e-02 / - CHEB/ -1.430e-01 3.887e-02 -2.510e-02 3.695e-02 / - CHEB/ -1.358e-01 8.042e-02 -2.334e-02 3.832e-03 / - CHEB/ -1.121e-01 6.443e-02 7.874e-03 -8.694e-03 / - CHEB/ -6.634e-02 2.515e-02 1.569e-02 -4.592e-03 / - -! Reaction index: Chemkin #1934; RMG #57120 -! PDep reaction: PDepNetwork #743 -! Flux pairs: C7H12O(3335), NC3H7(175); C7H12O(3335), C4H5O(10382); -C7H12O(3335)(+M)<=>NC3H7(175)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.469e+01 1.474e-01 -3.093e-02 1.523e-03 / - CHEB/ 2.300e+01 2.755e-01 -5.547e-02 1.899e-03 / - CHEB/ -3.503e-01 2.245e-01 -3.927e-02 -7.261e-04 / - CHEB/ -2.012e-01 1.587e-01 -2.016e-02 -3.107e-03 / - CHEB/ -1.224e-01 9.644e-02 -4.815e-03 -3.923e-03 / - CHEB/ -7.134e-02 4.952e-02 3.547e-03 -3.058e-03 / - -! Reaction index: Chemkin #1935; RMG #82457 -! PDep reaction: PDepNetwork #1019 -! Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(10382); -C5H5O2(3323)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.520e+01 1.907e+00 -5.445e-02 -2.188e-02 / - CHEB/ 2.106e+01 2.535e-02 1.643e-02 8.290e-03 / - CHEB/ -1.094e-01 8.258e-03 2.306e-03 -1.501e-03 / - CHEB/ -1.504e-01 1.604e-02 8.737e-03 2.696e-03 / - CHEB/ -1.541e-01 1.019e-02 6.416e-03 2.921e-03 / - CHEB/ -1.002e-01 2.863e-03 1.982e-03 1.095e-03 / - -! Reaction index: Chemkin #1936; RMG #106072 -! PDep reaction: PDepNetwork #1498 -! Flux pairs: CO(108), C5H5O2(14491); C4H5O(10382), C5H5O2(14491); -CO(108)+C4H5O(10382)(+M)<=>C5H5O2(14491)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.275e+01 1.733e+00 -1.646e-01 -7.305e-02 / - CHEB/ 2.212e+01 2.432e-01 1.410e-01 5.368e-02 / - CHEB/ -2.791e-01 -2.444e-02 -8.669e-03 2.027e-03 / - CHEB/ -3.509e-02 -1.480e-02 -9.566e-03 -4.326e-03 / - CHEB/ 2.515e-02 1.996e-03 5.776e-04 -4.039e-04 / - CHEB/ 1.669e-02 3.454e-03 2.155e-03 9.159e-04 / - -! Reaction index: Chemkin #1937; RMG #83976 -! PDep reaction: PDepNetwork #1079 -! Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(10382); -C5H5O2(14481)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.543e+01 1.915e+00 -5.721e-02 -3.040e-02 / - CHEB/ 2.046e+01 4.876e-02 3.240e-02 1.659e-02 / - CHEB/ -2.594e-01 -3.426e-03 -1.905e-03 -5.771e-04 / - CHEB/ -1.435e-01 4.019e-03 2.631e-03 1.308e-03 / - CHEB/ -7.807e-02 5.284e-03 3.548e-03 1.854e-03 / - CHEB/ -4.928e-02 2.187e-03 1.484e-03 7.939e-04 / - -! Reaction index: Chemkin #1938; RMG #106074 -! PDep reaction: PDepNetwork #1498 -! Flux pairs: CO(108), C5H5O2(14579); C4H5O(10382), C5H5O2(14579); -CO(108)+C4H5O(10382)(+M)<=>C5H5O2(14579)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.492e+01 1.732e+00 -1.655e-01 -7.359e-02 / - CHEB/ 2.266e+01 2.397e-01 1.387e-01 5.245e-02 / - CHEB/ -9.966e-02 -2.780e-02 -1.095e-02 8.017e-04 / - CHEB/ -7.457e-03 -1.762e-02 -1.149e-02 -5.371e-03 / - CHEB/ 1.777e-02 -2.587e-04 -9.586e-04 -1.232e-03 / - CHEB/ 7.634e-03 1.710e-03 9.717e-04 2.839e-04 / - -! Reaction index: Chemkin #1939; RMG #94248 -! PDep reaction: PDepNetwork #1225 -! Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(10382); -C5H5O2(1649)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.334e+01 1.927e+00 -4.764e-02 -2.380e-02 / - CHEB/ 1.835e+01 1.427e-02 1.099e-02 6.773e-03 / - CHEB/ -4.310e-01 1.595e-03 1.666e-03 1.312e-03 / - CHEB/ -3.707e-01 2.260e-02 1.424e-02 6.497e-03 / - CHEB/ -1.262e-01 1.408e-02 8.653e-03 3.779e-03 / - CHEB/ -1.580e-02 -1.264e-03 -9.883e-04 -5.996e-04 / - -! Reaction index: Chemkin #1940; RMG #94810 -! PDep reaction: PDepNetwork #1236 -! Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(10382); -C5H5O2(16623)(+M)<=>CO(108)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.869e+01 1.692e+00 -1.846e-01 -7.713e-02 / - CHEB/ 2.269e+01 -5.377e-02 -2.112e-02 1.115e-03 / - CHEB/ -3.658e-01 -7.286e-02 -3.785e-02 -1.052e-02 / - CHEB/ -2.509e-01 -8.648e-03 -1.184e-03 2.742e-03 / - CHEB/ -1.154e-01 7.484e-03 7.227e-03 5.147e-03 / - CHEB/ -5.898e-02 2.165e-03 2.502e-03 1.921e-03 / - -! Reaction index: Chemkin #1941; RMG #102300 -! PDep reaction: PDepNetwork #1321 -! Flux pairs: C4H5O(14585), C4H5O(10382); -C4H5O(14585)(+M)<=>C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.209e+00 7.339e-01 -1.590e-01 5.368e-03 / - CHEB/ 3.265e+00 9.007e-01 -1.049e-01 -3.056e-02 / - CHEB/ -2.077e-01 3.126e-01 2.360e-02 -1.635e-02 / - CHEB/ -1.148e-01 9.308e-02 2.162e-02 3.324e-03 / - CHEB/ -7.826e-02 5.016e-02 5.084e-03 3.899e-03 / - CHEB/ -5.654e-02 3.365e-02 2.865e-03 4.919e-04 / - -! Reaction index: Chemkin #1942; RMG #102503 -! PDep reaction: PDepNetwork #1332 -! Flux pairs: C4H5O(10382), hcch(101); C4H5O(10382), CH3CO(104); -C4H5O(10382)(+M)<=>hcch(101)+CH3CO(104)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.003e+00 -2.066e-01 -2.947e-01 -4.347e-02 / - CHEB/ 1.438e+01 7.317e-01 9.559e-03 1.005e-02 / - CHEB/ -3.262e-01 2.499e-01 -2.798e-02 9.752e-03 / - CHEB/ -1.581e-01 1.056e-01 1.721e-03 -7.026e-03 / - CHEB/ -4.499e-02 4.291e-02 1.983e-02 -4.425e-03 / - CHEB/ -8.534e-03 1.180e-02 1.391e-02 1.203e-03 / - -! Reaction index: Chemkin #1943; RMG #102598 -! PDep reaction: PDepNetwork #1333 -! Flux pairs: O2(16), C4H5O3(17401); C4H5O(10382), C4H5O3(17401); -O2(16)+C4H5O(10382)(+M)<=>C4H5O3(17401)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.114e+01 9.780e-01 -1.467e-01 -5.887e-04 / - CHEB/ -1.191e+00 8.531e-01 2.976e-02 -3.057e-02 / - CHEB/ -4.562e-01 1.683e-01 7.229e-02 4.757e-03 / - CHEB/ -1.834e-01 2.202e-02 2.535e-02 9.425e-03 / - CHEB/ -6.371e-02 -1.521e-02 7.297e-03 4.651e-03 / - CHEB/ -5.062e-03 -2.449e-02 -1.272e-03 2.326e-03 / - -! Reaction index: Chemkin #1944; RMG #103954 -! PDep reaction: PDepNetwork #1371 -! Flux pairs: C2H4(103), C4H5-N(188); hcch(101), H_rad(19); -hcch(101)+C2H4(103)(+M)<=>H_rad(19)+C4H5-N(188)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.956e+01 -2.977e-01 -1.660e-01 -5.751e-02 / - CHEB/ 2.418e+01 2.225e-01 1.117e-01 2.695e-02 / - CHEB/ 2.734e-01 4.397e-02 3.010e-02 1.501e-02 / - CHEB/ 2.324e-02 4.397e-03 5.137e-03 4.508e-03 / - CHEB/ -2.147e-02 -2.277e-03 -6.883e-04 5.019e-04 / - CHEB/ -1.777e-02 -2.024e-03 -1.190e-03 -4.057e-04 / - -! Reaction index: Chemkin #1945; RMG #103986 -! PDep reaction: PDepNetwork #1393 -! Flux pairs: C6H8O(1809), C6H8O(1955); CO(108), CO(108); -CO(108)+C6H8O(1809)(+M)<=>CO(108)+C6H8O(1955)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.330e+01 -9.780e-02 -5.870e-02 -2.462e-02 / - CHEB/ 5.054e+01 7.891e-02 4.165e-02 1.180e-02 / - CHEB/ 4.683e-01 -3.280e-02 -1.744e-02 -5.154e-03 / - CHEB/ 9.872e-02 2.287e-03 1.350e-03 5.903e-04 / - CHEB/ 1.825e-02 4.421e-03 2.368e-03 7.178e-04 / - CHEB/ -5.680e-04 2.165e-03 1.441e-03 7.092e-04 / - -! Reaction index: Chemkin #1946; RMG #72024 -! PDep reaction: PDepNetwork #922 -! Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(13282); -C8H11O(7414)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.993e+00 -1.032e+00 -2.784e-01 4.307e-02 / - CHEB/ 1.171e+01 1.146e+00 -1.630e-01 -4.015e-02 / - CHEB/ -3.370e-01 5.667e-01 1.225e-02 -4.133e-02 / - CHEB/ -2.475e-01 3.023e-01 3.277e-02 -1.797e-02 / - CHEB/ -1.148e-01 1.527e-01 2.805e-02 -6.751e-03 / - CHEB/ -6.252e-02 5.204e-02 2.282e-02 -5.160e-04 / - -! Reaction index: Chemkin #1947; RMG #72130 -! PDep reaction: PDepNetwork #29 -! Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(13282); -2BF_radical_0(2)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.539e+01 -3.230e+00 -1.391e+00 -8.534e-02 / - CHEB/ 1.794e+01 2.873e+00 3.769e-01 -1.031e-01 / - CHEB/ -6.106e-01 7.127e-01 2.499e-01 -8.494e-03 / - CHEB/ -3.127e-01 4.040e-01 1.065e-01 -2.147e-03 / - CHEB/ -1.012e-01 1.335e-01 4.011e-02 2.883e-03 / - CHEB/ -8.203e-02 -3.360e-02 1.475e-02 6.938e-03 / - -! Reaction index: Chemkin #1948; RMG #72163 -! PDep reaction: PDepNetwork #30 -! Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(13282); -2BF_radical_1(4)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.658e+01 -3.187e+00 -1.280e+00 -8.967e-02 / - CHEB/ 1.754e+01 2.997e+00 3.687e-01 -9.110e-02 / - CHEB/ -5.266e-01 6.333e-01 2.028e-01 -2.470e-03 / - CHEB/ -2.397e-01 3.809e-01 9.689e-02 -8.526e-04 / - CHEB/ -1.390e-01 1.704e-01 4.550e-02 2.893e-03 / - CHEB/ -1.204e-01 -8.990e-03 1.685e-02 4.769e-03 / - -! Reaction index: Chemkin #1949; RMG #72196 -! PDep reaction: PDepNetwork #31 -! Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(13282); -2BF_radical_2(6)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.478e+01 -3.955e+00 -9.839e-01 -1.174e-02 / - CHEB/ 1.715e+01 2.965e+00 1.072e-01 -8.797e-02 / - CHEB/ -6.871e-01 8.337e-01 1.331e-01 -1.668e-02 / - CHEB/ -3.107e-01 4.358e-01 6.248e-02 9.933e-04 / - CHEB/ -1.194e-01 1.891e-01 2.916e-02 -6.596e-03 / - CHEB/ -9.547e-02 8.291e-03 1.821e-02 -4.947e-03 / - -! Reaction index: Chemkin #1950; RMG #72229 -! PDep reaction: PDepNetwork #32 -! Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(13282); -2BF_radical_3(8)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.054e+01 -4.059e+00 -1.157e+00 -6.408e-02 / - CHEB/ 2.228e+01 3.315e+00 1.747e-01 -8.782e-02 / - CHEB/ -6.191e-01 7.758e-01 2.041e-01 -1.116e-02 / - CHEB/ -1.727e-01 3.108e-01 1.051e-01 2.669e-03 / - CHEB/ -3.943e-02 1.173e-01 2.522e-02 5.596e-03 / - CHEB/ -9.324e-02 5.254e-03 -8.273e-04 3.406e-03 / - -! Reaction index: Chemkin #1951; RMG #72262 -! PDep reaction: PDepNetwork #33 -! Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(13282); -C8H11O(10)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.534e+00 -2.378e+00 -1.197e+00 -1.146e-01 / - CHEB/ 1.213e+01 2.641e+00 3.359e-01 -8.495e-02 / - CHEB/ -6.041e-01 5.466e-01 2.392e-01 8.911e-03 / - CHEB/ -2.307e-01 2.982e-01 1.035e-01 7.332e-03 / - CHEB/ -2.033e-02 1.172e-01 3.816e-02 2.352e-03 / - CHEB/ -5.930e-02 -1.896e-02 1.368e-02 5.447e-03 / - -! Reaction index: Chemkin #1952; RMG #72295 -! PDep reaction: PDepNetwork #34 -! Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(13282); -C8H11O(12)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.820e+00 -2.197e+00 -1.291e+00 -1.440e-01 / - CHEB/ 1.058e+01 2.433e+00 4.281e-01 -6.950e-02 / - CHEB/ -2.325e-01 4.104e-01 1.657e-01 2.816e-03 / - CHEB/ -1.530e-01 3.099e-01 1.052e-01 5.068e-03 / - CHEB/ -1.582e-01 1.473e-01 5.662e-02 6.939e-03 / - CHEB/ -1.355e-01 -5.081e-03 1.649e-02 6.145e-03 / - -! Reaction index: Chemkin #1953; RMG #72328 -! PDep reaction: PDepNetwork #35 -! Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(13282); -C8H11O(14)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.675e+00 -3.138e+00 -1.181e+00 -2.679e-02 / - CHEB/ 1.054e+01 2.717e+00 2.044e-01 -1.185e-01 / - CHEB/ -5.352e-01 7.139e-01 2.042e-01 -2.978e-02 / - CHEB/ -2.851e-01 3.817e-01 9.640e-02 -5.880e-03 / - CHEB/ -1.619e-01 1.423e-01 4.098e-02 2.539e-03 / - CHEB/ -1.162e-01 -1.380e-02 1.931e-02 6.248e-03 / - -! Reaction index: Chemkin #1954; RMG #72361 -! PDep reaction: PDepNetwork #124 -! Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(13282); -C8H11O(1442)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.569e+01 -4.249e+00 -1.081e+00 -7.534e-03 / - CHEB/ 1.790e+01 3.101e+00 1.485e-01 -1.019e-01 / - CHEB/ -5.250e-01 8.642e-01 1.421e-01 -1.821e-02 / - CHEB/ -2.879e-01 4.584e-01 6.458e-02 -2.714e-03 / - CHEB/ -1.609e-01 1.934e-01 3.192e-02 -4.085e-03 / - CHEB/ -1.307e-01 6.791e-03 1.959e-02 -2.172e-03 / - -! Reaction index: Chemkin #1955; RMG #72394 -! PDep reaction: PDepNetwork #125 -! Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(13282); -C8H11O(1433)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.446e+01 -4.440e+00 -1.227e+00 -6.709e-02 / - CHEB/ 1.666e+01 3.195e+00 1.910e-01 -8.922e-02 / - CHEB/ -6.951e-01 9.048e-01 1.682e-01 -1.096e-02 / - CHEB/ -2.596e-01 4.858e-01 8.347e-02 1.604e-03 / - CHEB/ -9.615e-02 1.854e-01 3.252e-02 -3.586e-03 / - CHEB/ -1.024e-01 -9.344e-03 1.466e-02 -2.703e-03 / - -! Reaction index: Chemkin #1956; RMG #72427 -! PDep reaction: PDepNetwork #139 -! Flux pairs: C5H5O(1326), C7H8O(13282); C3H6(177), R1_44(40); -C3H6(177)+C5H5O(1326)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.545e+01 -4.681e+00 -1.180e+00 -9.638e-02 / - CHEB/ 1.581e+01 3.022e+00 3.975e-01 -7.529e-02 / - CHEB/ -3.918e-01 5.340e-01 1.978e-01 -6.275e-03 / - CHEB/ -9.380e-02 3.086e-01 1.002e-01 4.126e-03 / - CHEB/ -1.008e-02 1.188e-01 4.270e-02 7.266e-03 / - CHEB/ -6.023e-02 -3.297e-02 1.107e-02 5.988e-03 / - -! Reaction index: Chemkin #1957; RMG #72460 -! PDep reaction: PDepNetwork #800 -! Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(13282); -C8H11O(1346)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.120e+00 -2.559e+00 -1.005e+00 -2.220e-02 / - CHEB/ 5.291e+00 2.621e+00 1.451e-01 -1.160e-01 / - CHEB/ -2.991e-01 6.050e-01 1.880e-01 -2.316e-02 / - CHEB/ -1.614e-01 3.094e-01 1.049e-01 -7.015e-03 / - CHEB/ -9.714e-02 1.165e-01 5.114e-02 4.515e-03 / - CHEB/ -7.471e-02 -1.480e-02 2.055e-02 8.403e-03 / - -! Reaction index: Chemkin #1958; RMG #72493 -! PDep reaction: PDepNetwork #805 -! Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(13282); -C8H11O(1730)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.587e+00 -2.272e+00 -9.382e-01 -3.927e-02 / - CHEB/ 4.321e+00 2.687e+00 2.056e-01 -1.024e-01 / - CHEB/ -4.358e-01 5.951e-01 2.041e-01 -7.757e-03 / - CHEB/ -1.416e-01 2.871e-01 1.038e-01 1.547e-03 / - CHEB/ -3.256e-02 1.026e-01 4.376e-02 5.624e-03 / - CHEB/ -5.017e-02 -2.037e-02 1.440e-02 6.259e-03 / - -! Reaction index: Chemkin #1959; RMG #72526 -! PDep reaction: PDepNetwork #806 -! Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(13282); -C8H11O(3608)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.786e+00 -2.064e+00 -8.573e-01 7.083e-03 / - CHEB/ 4.631e+00 2.233e+00 6.756e-02 -1.165e-01 / - CHEB/ -1.875e-01 6.431e-01 1.800e-01 -3.319e-02 / - CHEB/ -1.693e-01 2.932e-01 1.075e-01 -7.673e-03 / - CHEB/ -9.341e-02 1.088e-01 5.062e-02 6.151e-03 / - CHEB/ -6.256e-02 -5.927e-03 2.270e-02 9.382e-03 / - -! Reaction index: Chemkin #1960; RMG #72559 -! PDep reaction: PDepNetwork #913 -! Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(13282); -C8H11O(3731)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 3.822e+00 -1.734e+00 -5.808e-01 4.485e-02 / - CHEB/ 4.122e+00 2.021e+00 -1.223e-01 -1.132e-01 / - CHEB/ -1.772e-01 6.026e-01 1.557e-01 -4.580e-02 / - CHEB/ -1.899e-01 2.399e-01 9.285e-02 -4.998e-03 / - CHEB/ -4.524e-02 9.581e-02 4.178e-02 4.161e-03 / - CHEB/ -2.813e-02 8.939e-03 1.814e-02 7.467e-03 / - -! Reaction index: Chemkin #1961; RMG #72642 -! PDep reaction: PDepNetwork #926 -! Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(13282); -C8H11O(8514)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.685e+00 3.273e-01 -8.873e-02 5.686e-03 / - CHEB/ 1.216e+01 5.083e-01 -1.117e-01 -4.942e-03 / - CHEB/ -3.397e-01 3.180e-01 -4.442e-02 -1.284e-02 / - CHEB/ -1.933e-01 1.787e-01 -6.308e-03 -1.330e-02 / - CHEB/ -1.114e-01 9.419e-02 7.956e-03 -9.363e-03 / - CHEB/ -6.009e-02 4.234e-02 1.160e-02 -4.805e-03 / - -! Reaction index: Chemkin #1962; RMG #86317 -! PDep reaction: PDepNetwork #1110 -! Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(13282); -C8H11O(13262)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.809e+00 -9.889e-01 -2.392e-01 1.797e-02 / - CHEB/ 1.260e+01 1.357e+00 -1.973e-01 -3.655e-02 / - CHEB/ -3.527e-01 5.502e-01 2.992e-02 -3.967e-02 / - CHEB/ -2.051e-01 1.713e-01 5.881e-02 -6.777e-03 / - CHEB/ -8.547e-02 8.813e-02 2.265e-02 4.959e-03 / - CHEB/ -7.032e-02 6.291e-02 8.668e-03 4.085e-05 / - -! Reaction index: Chemkin #1963; RMG #102603 -! PDep reaction: PDepNetwork #1333 -! Flux pairs: O2(16), C4H5O3(17405); C4H5O(10382), C4H5O3(17405); -O2(16)+C4H5O(10382)(+M)<=>C4H5O3(17405)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.445e+00 -1.272e-01 -3.269e-01 9.931e-03 / - CHEB/ -9.710e-01 1.360e+00 6.939e-02 -6.121e-02 / - CHEB/ -4.652e-01 3.198e-01 7.401e-02 3.269e-03 / - CHEB/ -7.699e-02 6.795e-02 1.830e-02 7.265e-03 / - CHEB/ 3.484e-03 -1.354e-02 8.546e-03 3.149e-03 / - CHEB/ -1.329e-02 -9.519e-03 -1.239e-03 7.539e-04 / - -! Reaction index: Chemkin #1964; RMG #103405 -! PDep reaction: PDepNetwork #1363 -! Flux pairs: C4H5O3(17401), C4H5O3(17405); -C4H5O3(17401)(+M)<=>C4H5O3(17405)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.851e+00 7.678e-01 -5.074e-02 -1.508e-02 / - CHEB/ 1.620e+00 1.150e+00 -1.325e-02 -4.088e-02 / - CHEB/ -7.266e-01 5.664e-01 4.433e-02 -2.293e-02 / - CHEB/ -3.642e-01 2.067e-01 2.923e-02 -2.501e-03 / - CHEB/ -1.504e-01 6.321e-02 5.348e-03 2.051e-03 / - CHEB/ -5.725e-02 2.445e-02 -6.702e-03 1.117e-03 / - -! Reaction index: Chemkin #1965; RMG #105545 -! PDep reaction: PDepNetwork #228 -! Flux pairs: C5H5O(1326), CdCCdCCJdO(406); R1_44(40), R1_44(40); -R1_44(40)+C5H5O(1326)(+M)<=>R1_44(40)+CdCCdCCJdO(406)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.969e-01 -1.146e+00 -2.595e-01 -2.238e-02 / - CHEB/ 8.603e+00 6.231e-01 -2.579e-02 -2.856e-02 / - CHEB/ -1.581e-01 1.077e-01 7.369e-02 8.149e-03 / - CHEB/ -4.199e-01 -2.151e-02 2.740e-02 1.421e-02 / - CHEB/ -2.526e-01 -4.839e-02 -3.933e-03 8.293e-03 / - CHEB/ -1.089e-01 -9.936e-03 -6.511e-03 -5.682e-04 / - -! Reaction index: Chemkin #1966; RMG #105779 -! Template reaction: Disproportionation -! Flux pairs: H_rad(19), H2(23); C8H13O2(2692), C8H12O2(3210); -! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -H_rad(19)+C8H13O2(2692)<=>H2(23)+C8H12O2(3210) 2.000000e+13 0.000 0.328 - -! Reaction index: Chemkin #1967; RMG #105780 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); H_rad(19), H2(23); -! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -H_rad(19)+C8H13O2(2841)<=>H2(23)+C8H12O2(3210) 2.000000e+13 0.000 0.376 - -! Reaction index: Chemkin #1968; RMG #105862 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C6H7O(1786)+C8H13O2(2692)<=>C6H8O(1809)+C8H12O2(3210) 2.855610e+13 -0.375 2.591 - -! Reaction index: Chemkin #1969; RMG #105863 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -C6H7O(1325)+C8H13O2(2692)<=>C6H8O(1809)+C8H12O2(3210) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #1970; RMG #105867 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C6H7O(1786)+C8H13O2(2841)<=>C6H8O(1809)+C8H12O2(3210) 2.855610e+13 -0.375 2.737 - -! Reaction index: Chemkin #1971; RMG #105868 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -C6H7O(1325)+C8H13O2(2841)<=>C6H8O(1809)+C8H12O2(3210) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #1972; RMG #105923 -! Template reaction: Disproportionation -! Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1786), C6H8O(1809); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -C6H7O(1786)+C7H13O(10279)<=>C6H8O(1809)+C7H12O(3335) 2.855610e+13 -0.375 2.256 - -! Reaction index: Chemkin #1973; RMG #105924 -! Template reaction: Disproportionation -! Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1325), C6H8O(1809); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -C6H7O(1325)+C7H13O(10279)<=>C6H8O(1809)+C7H12O(3335) 1.810000e+13 0.000 0.000 - -! Reaction index: Chemkin #1974; RMG #106077 -! PDep reaction: PDepNetwork #1498 -! Flux pairs: C4H5O(10382), C5H5O(1347); CO(108), O(26); -CO(108)+C4H5O(10382)(+M)<=>O(26)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.255e+01 -1.142e-03 -7.949e-04 -4.469e-04 / - CHEB/ 3.794e+01 -3.707e-05 -2.545e-05 -1.390e-05 / - CHEB/ -2.847e-01 1.212e-03 8.435e-04 4.738e-04 / - CHEB/ 6.220e-03 1.382e-04 9.588e-05 5.355e-05 / - CHEB/ 4.227e-02 -2.283e-04 -1.588e-04 -8.900e-05 / - CHEB/ -8.559e-03 7.372e-05 5.136e-05 2.890e-05 / - -! Reaction index: Chemkin #1975; RMG #106078 -! PDep reaction: PDepNetwork #1498 -! Flux pairs: C4H5O(10382), C4H5O(14585); CO(108), CO(108); -CO(108)+C4H5O(10382)(+M)<=>CO(108)+C4H5O(14585)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.078e+01 -2.524e-01 -1.559e-01 -6.934e-02 / - CHEB/ 2.325e+01 2.455e-01 1.436e-01 5.585e-02 / - CHEB/ -1.239e-01 -2.714e-02 -1.040e-02 1.264e-03 / - CHEB/ -1.148e-01 -1.546e-02 -1.023e-02 -4.878e-03 / - CHEB/ -7.860e-02 2.022e-03 5.631e-04 -4.577e-04 / - CHEB/ -5.058e-02 3.229e-03 2.062e-03 9.232e-04 / - -! Reaction index: Chemkin #1976; RMG #106079 -! PDep reaction: PDepNetwork #1498 -! Flux pairs: C4H5O(10382), C5H5O(1326); CO(108), O(26); -CO(108)+C4H5O(10382)(+M)<=>O(26)+C5H5O(1326)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.595e+01 -1.894e-02 -1.300e-02 -7.109e-03 / - CHEB/ 3.115e+01 1.394e-02 9.575e-03 5.235e-03 / - CHEB/ 1.797e-01 -2.645e-03 -1.732e-03 -8.620e-04 / - CHEB/ -2.470e-01 2.435e-03 1.667e-03 9.052e-04 / - CHEB/ -1.723e-01 2.822e-03 1.930e-03 1.047e-03 / - CHEB/ -4.708e-02 8.622e-04 5.759e-04 2.995e-04 / - -! Reaction index: Chemkin #1977; RMG #106292 -! PDep reaction: PDepNetwork #191 -! Flux pairs: C6H6O(1445), hcch(101); C6H6O(1445), P3-2(60); -C6H6O(1445)(+M)<=>hcch(101)+P3-2(60)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.809e+01 8.952e-01 -2.726e-01 -3.149e-03 / - CHEB/ 3.457e+01 7.024e-01 8.068e-02 -5.832e-02 / - CHEB/ -1.010e-01 2.561e-01 3.323e-02 -1.012e-02 / - CHEB/ -1.779e-01 -2.323e-02 2.944e-02 1.493e-02 / - CHEB/ -8.581e-02 -6.134e-02 1.611e-02 9.307e-03 / - CHEB/ -3.312e-02 -9.274e-03 -6.463e-03 3.361e-03 / - -! Reaction index: Chemkin #1978; RMG #106335 -! PDep reaction: PDepNetwork #1461 -! Flux pairs: C3H6(177), C4H5-N(188); hcch(101), R1_44(40); -hcch(101)+C3H6(177)(+M)<=>R1_44(40)+C4H5-N(188)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.745e+01 -4.210e-01 -2.117e-01 -5.577e-02 / - CHEB/ 2.258e+01 3.076e-01 1.308e-01 1.307e-02 / - CHEB/ 2.903e-01 6.726e-02 4.379e-02 1.844e-02 / - CHEB/ 8.866e-03 8.643e-03 9.902e-03 7.909e-03 / - CHEB/ -3.064e-02 -2.282e-03 2.880e-04 1.862e-03 / - CHEB/ -2.171e-02 -2.291e-03 -1.246e-03 -1.923e-04 / - -! Reaction index: Chemkin #1979; RMG #56309 -! PDep reaction: PDepNetwork #740 -! Flux pairs: C7H13O(10279), NC3H7(175); C7H13O(10279), C4H6O(10309); -C7H13O(10279)(+M)<=>NC3H7(175)+C4H6O(10309)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.262e+00 2.415e-01 -7.085e-02 7.255e-03 / - CHEB/ 1.347e+01 4.243e-01 -1.155e-01 7.286e-03 / - CHEB/ -2.658e-01 2.909e-01 -5.975e-02 -5.909e-03 / - CHEB/ -1.696e-01 1.606e-01 -1.315e-02 -1.262e-02 / - CHEB/ -3.425e-02 7.789e-02 6.792e-03 -1.026e-02 / - CHEB/ -4.985e-02 3.940e-02 7.992e-03 -4.712e-03 / - -! Reaction index: Chemkin #1980; RMG #57136 -! PDep reaction: PDepNetwork #743 -! Flux pairs: C7H12O(3335), C3H6(177); C7H12O(3335), C4H6O(10309); -C7H12O(3335)(+M)<=>C3H6(177)+C4H6O(10309)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.240e+01 9.088e-02 -1.903e-02 6.701e-04 / - CHEB/ 1.735e+01 1.736e-01 -3.551e-02 9.657e-04 / - CHEB/ 1.230e-01 1.510e-01 -2.867e-02 2.171e-05 / - CHEB/ -3.646e-02 1.193e-01 -1.950e-02 -1.054e-03 / - CHEB/ -6.010e-02 8.497e-02 -1.038e-02 -1.806e-03 / - CHEB/ -5.032e-02 5.394e-02 -3.176e-03 -1.986e-03 / - -! Reaction index: Chemkin #1981; RMG #102567 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_2(6), 2BF(1); -! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -C4H6O(10309)+2BF_radical_2(6)<=>C4H5O(10382)+2BF(1) 6.189024e-01 3.527 4.372 - -! Reaction index: Chemkin #1982; RMG #102568 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_1(4), 2BF(1); -! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] -! Euclidian distance = 2.0 -! family: H_Abstraction -C4H6O(10309)+2BF_radical_1(4)<=>C4H5O(10382)+2BF(1) 6.189024e-01 3.527 4.372 - -! Reaction index: Chemkin #1983; RMG #102569 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_3(8), 2BF(1); -! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -C4H6O(10309)+2BF_radical_3(8)<=>C4H5O(10382)+2BF(1) 7.856017e-11 6.375 -0.460 - -! Reaction index: Chemkin #1984; RMG #102570 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_0(2), 2BF(1); -! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] -! Euclidian distance = 1.0 -! family: H_Abstraction -C4H6O(10309)+2BF_radical_0(2)<=>C4H5O(10382)+2BF(1) 6.500000e-03 4.245 7.200 - -! Reaction index: Chemkin #1985; RMG #102571 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(10), 2BF(1); -! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -! Euclidian distance = 2.8284271247461903 -! family: H_Abstraction -C4H6O(10309)+C8H11O(10)<=>C4H5O(10382)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1986; RMG #102572 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(12), 2BF(1); -! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] -! Euclidian distance = 2.8284271247461903 -! family: H_Abstraction -C4H6O(10309)+C8H11O(12)<=>C4H5O(10382)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1987; RMG #102573 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(14), 2BF(1); -! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -C4H6O(10309)+C8H11O(14)<=>C4H5O(10382)+2BF(1) 4.375000e-01 3.590 -4.030 - -! Reaction index: Chemkin #1988; RMG #104690 -! Template reaction: H_Abstraction -! Flux pairs: C4H5O(10382), C4H6O(10309); hydroperoxyl(17), O2(16); -! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C4H5O(10382)<=>O2(16)+C4H6O(10309) 2.998541e-04 4.539 18.834 - -! Reaction index: Chemkin #1989; RMG #105898 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); R1_44(40), P1_44(41); -! From training reaction 693 used for O/H/OneDeC;C_methyl -! Exact match found for rate rule [O/H/OneDeC;C_methyl] -! Euclidian distance = 0 -! family: H_Abstraction -R1_44(40)+C4H6O(10309)<=>P1_44(41)+C4H5O(10382) 8.200000e+05 1.870 6.620 - -! Reaction index: Chemkin #1990; RMG #106025 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1786), C6H8O(1809); -! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] -! Euclidian distance = 2.23606797749979 -! family: H_Abstraction -C4H6O(10309)+C6H7O(1786)<=>C4H5O(10382)+C6H8O(1809) 7.856017e-11 6.375 -0.460 - -! Reaction index: Chemkin #1991; RMG #106026 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1325), C6H8O(1809); -! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] -! Euclidian distance = 1.0 -! family: H_Abstraction -C4H6O(10309)+C6H7O(1325)<=>C4H5O(10382)+C6H8O(1809) 6.500000e-03 4.245 7.200 - -! Reaction index: Chemkin #1992; RMG #106807 -! PDep reaction: PDepNetwork #1508 -! Flux pairs: C4H6O(10309), H_rad(19); C4H6O(10309), C4H5O(10382); -C4H6O(10309)(+M)<=>H_rad(19)+C4H5O(10382)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.805e+01 5.425e-01 -1.873e-01 3.740e-02 / - CHEB/ 2.415e+01 5.626e-01 -1.006e-01 -2.229e-02 / - CHEB/ -2.637e-01 1.777e-01 2.463e-02 -2.377e-02 / - CHEB/ -1.152e-01 1.578e-02 3.776e-02 -2.053e-03 / - CHEB/ -5.755e-02 -1.205e-02 1.669e-02 7.222e-03 / - CHEB/ -3.954e-02 -8.120e-04 2.243e-03 4.747e-03 / - -! Reaction index: Chemkin #1993; RMG #106960 -! Template reaction: Disproportionation -! Flux pairs: PB8(20), 2BF(1); C4H5O(10382), C4H6O(10309); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -C4H5O(10382)+PB8(20)<=>C4H6O(10309)+2BF(1) 1.707650e+13 0.000 0.374 - -! Reaction index: Chemkin #1994; RMG #106964 -! Template reaction: Disproportionation -! Flux pairs: PB9(21), 2BF(1); C4H5O(10382), C4H6O(10309); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -C4H5O(10382)+PB9(21)<=>C4H6O(10309)+2BF(1) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1995; RMG #106968 -! Template reaction: Disproportionation -! Flux pairs: PB10(22), 2BF(1); C4H5O(10382), C4H6O(10309); -! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -! Multiplied by reaction path degeneracy 2.0 -C4H5O(10382)+PB10(22)<=>C4H6O(10309)+2BF(1) 3.415300e+13 0.000 0.000 - -! Reaction index: Chemkin #1996; RMG #106972 -! Template reaction: Disproportionation -! Flux pairs: C8H13O(1335), 2BF(1); C4H5O(10382), C4H6O(10309); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -C4H5O(10382)+C8H13O(1335)<=>C4H6O(10309)+2BF(1) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #1997; RMG #107349 -! PDep reaction: PDepNetwork #1511 -! Flux pairs: C4H6O(10309), C4H5O3(17401); O2(16), H_rad(19); -O2(16)+C4H6O(10309)(+M)<=>H_rad(19)+C4H5O3(17401)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.703e+01 -5.625e-03 -3.871e-03 -2.127e-03 / - CHEB/ 2.226e+01 5.345e-03 3.657e-03 1.986e-03 / - CHEB/ 9.883e-02 5.634e-04 4.083e-04 2.469e-04 / - CHEB/ 1.032e-02 -5.528e-04 -3.800e-04 -2.083e-04 / - CHEB/ -4.023e-03 -5.932e-05 -4.345e-05 -2.675e-05 / - CHEB/ -8.930e-03 8.916e-05 6.122e-05 3.347e-05 / - -! Reaction index: Chemkin #1998; RMG #107512 -! PDep reaction: PDepNetwork #1511 -! Flux pairs: C4H6O(10309), C4H5O3(17405); O2(16), H_rad(19); -O2(16)+C4H6O(10309)(+M)<=>H_rad(19)+C4H5O3(17405)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.117e+01 -4.880e-02 -3.256e-02 -1.683e-02 / - CHEB/ 1.492e+01 5.521e-02 3.641e-02 1.836e-02 / - CHEB/ 8.117e-04 -4.249e-03 -2.310e-03 -6.383e-04 / - CHEB/ -1.296e-02 -2.907e-03 -2.016e-03 -1.115e-03 / - CHEB/ -7.722e-03 -5.045e-04 -3.893e-04 -2.590e-04 / - CHEB/ -9.838e-03 1.499e-04 9.634e-05 4.492e-05 / - -! Reaction index: Chemkin #1999; RMG #107975 -! Template reaction: H_Abstraction -! Flux pairs: C4H6O(10309), C4H5O(10382); hydroperoxyl(17), H2O2(28); -! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] -! Euclidian distance = 2.0 -! family: H_Abstraction -hydroperoxyl(17)+C4H6O(10309)<=>H2O2(28)+C4H5O(10382) 4.486829e+03 2.720 5.911 - -! Reaction index: Chemkin #2000; RMG #106996 -! PDep reaction: PDepNetwork #1514 -! Flux pairs: O2(16), C4H5O5(18665); C4H5O3(17405), C4H5O5(18665); -O2(16)+C4H5O3(17405)(+M)<=>C4H5O5(18665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.191e+01 7.255e-01 -1.544e-01 1.156e-03 / - CHEB/ -7.814e-01 7.808e-01 -6.803e-02 -4.266e-02 / - CHEB/ -2.388e-01 1.851e-01 3.215e-02 -1.695e-02 / - CHEB/ -3.327e-02 1.105e-03 1.810e-02 2.098e-03 / - CHEB/ -1.175e-02 7.117e-04 3.958e-03 1.462e-03 / - CHEB/ -2.402e-02 1.403e-02 5.146e-03 -6.322e-04 / - -! Reaction index: Chemkin #2001; RMG #105464 -! PDep reaction: PDepNetwork #1333 -! Flux pairs: C4H5O(10382), C4H4O3(18324); O2(16), H_rad(19); -O2(16)+C4H5O(10382)(+M)<=>H_rad(19)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.517e-02 -4.356e-01 -2.426e-01 -8.535e-02 / - CHEB/ 5.669e+00 3.772e-01 1.982e-01 5.789e-02 / - CHEB/ 3.463e-01 1.863e-02 1.409e-02 8.934e-03 / - CHEB/ 9.254e-02 -3.891e-03 -3.023e-04 1.620e-03 / - CHEB/ 8.113e-03 -1.496e-02 -5.503e-03 3.273e-04 / - CHEB/ 1.632e-03 2.639e-03 3.653e-05 -1.082e-03 / - -! Reaction index: Chemkin #2002; RMG #105481 -! PDep reaction: PDepNetwork #1363 -! Flux pairs: C4H5O3(17401), H_rad(19); C4H5O3(17401), C4H4O3(18324); -C4H5O3(17401)(+M)<=>H_rad(19)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.705e+00 1.494e+00 -2.764e-01 -9.251e-02 / - CHEB/ 1.004e+01 3.847e-01 1.999e-01 5.609e-02 / - CHEB/ 5.647e-02 6.081e-02 3.331e-02 1.222e-02 / - CHEB/ -8.607e-02 7.302e-03 5.051e-03 2.895e-03 / - CHEB/ -6.530e-02 -2.108e-02 -6.924e-03 1.336e-03 / - CHEB/ -2.098e-03 4.762e-04 -6.338e-04 -9.221e-04 / - -! Reaction index: Chemkin #2003; RMG #105571 -! PDep reaction: PDepNetwork #1459 -! Flux pairs: C4H5O3(17405), H_rad(19); C4H5O3(17405), C4H4O3(18324); -C4H5O3(17405)(+M)<=>H_rad(19)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.976e+00 1.656e+00 -1.815e-01 -5.497e-02 / - CHEB/ 1.494e+01 1.974e-01 9.679e-02 2.165e-02 / - CHEB/ 7.780e-02 6.139e-02 3.018e-02 7.583e-03 / - CHEB/ 4.579e-02 -3.084e-03 -4.679e-04 1.118e-03 / - CHEB/ 4.778e-02 -2.103e-02 -7.890e-03 1.941e-04 / - CHEB/ -7.242e-03 6.770e-03 2.553e-03 -9.426e-05 / - -! Reaction index: Chemkin #2004; RMG #106976 -! Template reaction: Disproportionation -! Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 4.0 -O2(16)+C4H5O3(17405)<=>hydroperoxyl(17)+C4H4O3(18324) 3.778032e+10 0.509 0.000 - -! Reaction index: Chemkin #2005; RMG #107001 -! PDep reaction: PDepNetwork #1514 -! Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); -O2(16)+C4H5O3(17405)(+M)<=>hydroperoxyl(17)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 6.965e+00 -6.115e-01 -2.315e-01 -2.850e-02 / - CHEB/ 3.306e+00 5.021e-01 1.187e-01 -3.595e-02 / - CHEB/ 2.990e-01 -5.042e-02 1.295e-02 1.662e-02 / - CHEB/ 8.595e-02 -4.658e-02 -1.823e-02 9.723e-04 / - CHEB/ 4.165e-02 1.357e-02 5.857e-04 -3.002e-03 / - CHEB/ 1.701e-02 2.122e-02 9.800e-03 1.377e-03 / - -! Reaction index: Chemkin #2006; RMG #108800 -! PDep reaction: PDepNetwork #1534 -! Flux pairs: hydroperoxyl(17), C4H5O5(18665); C4H4O3(18324), C4H5O5(18665); -hydroperoxyl(17)+C4H4O3(18324)(+M)<=>C4H5O5(18665)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.351e+00 1.266e+00 -2.564e-01 -1.861e-02 / - CHEB/ 3.404e+00 5.033e-01 9.657e-02 -4.710e-02 / - CHEB/ 1.577e-01 1.261e-02 3.015e-02 1.094e-02 / - CHEB/ 8.506e-02 -2.425e-02 -5.247e-03 4.026e-03 / - CHEB/ -1.657e-03 1.471e-02 1.209e-03 -2.081e-03 / - CHEB/ -3.441e-02 2.113e-02 8.003e-03 9.189e-05 / - -! Reaction index: Chemkin #2007; RMG #108102 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+2BF_radical_2(6)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2008; RMG #108106 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+2BF_radical_1(4)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2009; RMG #108110 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+2BF_radical_3(8)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2010; RMG #108114 -! Template reaction: Disproportionation -! Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+2BF_radical_0(2)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2011; RMG #108118 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(10), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+C8H11O(10)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2012; RMG #108122 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(12), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+C8H11O(12)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2013; RMG #108126 -! Template reaction: Disproportionation -! Flux pairs: C8H11O(14), 2BF(1); C4H5O3(17405), C4H4O3(18324); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -C4H5O3(17405)+C8H11O(14)<=>C4H4O3(18324)+2BF(1) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2014; RMG #108411 -! Template reaction: Disproportionation -! Flux pairs: C4H5O3(17405), C4H4O3(18324); H_rad(19), H2(23); -! Estimated from node Root_Ext-1R!H-R_N-4R->O -! Multiplied by reaction path degeneracy 2.0 -H_rad(19)+C4H5O3(17405)<=>H2(23)+C4H4O3(18324) 2.712840e+10 0.470 0.000 - -! Reaction index: Chemkin #2015; RMG #108428 -! Template reaction: Disproportionation -! Flux pairs: OH_rad(18), H2O(27); C8H13O2(2692), C8H12O2(3210); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -OH_rad(18)+C8H13O2(2692)<=>H2O(27)+C8H12O2(3210) 2.410000e+13 0.000 0.000 - -! Reaction index: Chemkin #2016; RMG #108429 -! Template reaction: Disproportionation -! Flux pairs: C8H13O2(2841), C8H12O2(3210); OH_rad(18), H2O(27); -! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -OH_rad(18)+C8H13O2(2841)<=>H2O(27)+C8H12O2(3210) 2.410000e+13 0.000 0.000 - -! Reaction index: Chemkin #2017; RMG #108559 -! Template reaction: Disproportionation -! Flux pairs: C4H5O3(17405), C4H4O3(18324); hydroperoxyl(17), H2O2(28); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -hydroperoxyl(17)+C4H5O3(17405)<=>H2O2(28)+C4H4O3(18324) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #2018; RMG #108599 -! Template reaction: Disproportionation -! Flux pairs: C4H5O3(17405), C4H4O3(18324); OH_rad(18), H2O(27); -! Estimated from node Root_Ext-1R!H-R -! Multiplied by reaction path degeneracy 2.0 -OH_rad(18)+C4H5O3(17405)<=>H2O(27)+C4H4O3(18324) 1.889016e+10 0.509 0.000 - -! Reaction index: Chemkin #2019; RMG #108698 -! PDep reaction: PDepNetwork #1516 -! Flux pairs: C4H4O3(18324), C4H4O3(18964); -C4H4O3(18324)(+M)<=>C4H4O3(18964)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.938e+00 3.939e+00 -2.435e-02 -1.833e-03 / - CHEB/ 8.696e-01 5.526e-03 -6.278e-03 -7.485e-03 / - CHEB/ -2.880e-01 6.168e-02 2.911e-02 4.976e-03 / - CHEB/ -2.484e-01 1.532e-02 1.332e-02 7.865e-03 / - CHEB/ -1.143e-01 -1.644e-02 -7.263e-03 -3.176e-04 / - CHEB/ -5.052e-03 -8.463e-03 -6.719e-03 -3.738e-03 / - -! Reaction index: Chemkin #2020; RMG #108718 -! PDep reaction: PDepNetwork #1516 -! Flux pairs: C4H4O3(18324), C4H4O3(18981); -C4H4O3(18324)(+M)<=>C4H4O3(18981)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 7.416e+00 3.410e+00 -2.571e-01 -4.013e-02 / - CHEB/ -2.149e-01 3.173e-01 1.111e-01 -2.801e-03 / - CHEB/ -7.584e-01 1.489e-02 3.106e-02 2.222e-02 / - CHEB/ -4.055e-01 -1.308e-02 3.139e-03 8.793e-03 / - CHEB/ -2.173e-01 1.060e-02 3.971e-03 2.797e-04 / - CHEB/ -9.558e-02 1.810e-02 6.301e-03 -8.702e-04 / - -! Reaction index: Chemkin #2021; RMG #108865 -! PDep reaction: PDepNetwork #1570 -! Flux pairs: C4H4O3(18964), C4H4O3(18981); -C4H4O3(18964)(+M)<=>C4H4O3(18981)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.156e+00 3.501e+00 -2.214e-01 -3.789e-02 / - CHEB/ -1.890e+00 3.961e-01 1.497e-01 5.594e-03 / - CHEB/ -7.631e-01 1.834e-02 3.182e-02 2.248e-02 / - CHEB/ -2.951e-01 -1.803e-02 -4.131e-03 3.960e-03 / - CHEB/ -1.230e-01 8.661e-03 1.180e-03 -1.928e-03 / - CHEB/ -6.339e-02 1.473e-02 5.466e-03 -4.580e-04 / - -! Reaction index: Chemkin #2022; RMG #48399 -! PDep reaction: PDepNetwork #228 -! Flux pairs: R1_44(40), C6H8O(8619); C5H5O(1326), C6H8O(8619); -R1_44(40)+C5H5O(1326)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.102e+01 -1.384e+00 -2.848e-01 -2.082e-02 / - CHEB/ 3.788e-01 1.135e+00 -1.488e-01 -1.116e-03 / - CHEB/ -3.864e-01 4.619e-01 -2.386e-02 -3.214e-02 / - CHEB/ -3.472e-01 1.123e-01 2.989e-02 -1.028e-02 / - CHEB/ -1.624e-01 -1.945e-02 1.263e-02 3.329e-03 / - CHEB/ -4.617e-02 -3.505e-02 -5.883e-03 2.715e-03 / - -! Reaction index: Chemkin #2023; RMG #77251 -! PDep reaction: PDepNetwork #929 -! Flux pairs: C6H8O(1809), C6H8O(8619); -C6H8O(1809)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -6.415e+00 -6.346e-02 -1.840e-01 -5.197e-02 / - CHEB/ 1.432e+01 5.434e-01 3.162e-02 2.577e-02 / - CHEB/ -1.572e-01 2.209e-01 -5.564e-02 3.551e-04 / - CHEB/ -1.999e-01 1.612e-01 -1.579e-02 -6.912e-03 / - CHEB/ -1.289e-01 9.414e-02 1.220e-02 -2.256e-03 / - CHEB/ -7.189e-02 3.397e-02 1.302e-02 -5.441e-04 / - -! Reaction index: Chemkin #2024; RMG #77811 -! PDep reaction: PDepNetwork #304 -! Flux pairs: C6H8O(4572), C6H8O(8619); -C6H8O(4572)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.094e+00 2.666e+00 -6.074e-01 -1.297e-01 / - CHEB/ 8.382e+00 3.191e-01 1.138e-01 -7.935e-04 / - CHEB/ -3.493e+00 3.412e-01 1.210e-01 1.233e-03 / - CHEB/ -7.739e-01 -2.583e-01 -9.440e-02 -1.145e-03 / - CHEB/ -1.976e-01 -1.008e-01 -2.201e-02 7.815e-03 / - CHEB/ -2.536e-02 9.822e-02 2.956e-02 -6.326e-03 / - -! Reaction index: Chemkin #2025; RMG #77838 -! PDep reaction: PDepNetwork #393 -! Flux pairs: C6H8O(5069), C6H8O(8619); -C6H8O(5069)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.332e+01 2.587e+00 -6.380e-01 -1.320e-01 / - CHEB/ 1.325e+01 2.387e-01 8.373e-02 -1.810e-03 / - CHEB/ -2.998e+00 3.411e-01 1.209e-01 1.473e-03 / - CHEB/ -6.600e-01 -2.480e-01 -8.929e-02 -2.939e-04 / - CHEB/ -2.555e-01 -9.603e-02 -1.624e-02 1.050e-02 / - CHEB/ -9.351e-02 1.037e-01 3.408e-02 -4.640e-03 / - -! Reaction index: Chemkin #2026; RMG #77865 -! PDep reaction: PDepNetwork #395 -! Flux pairs: C6H8O(4568), C6H8O(8619); -C6H8O(4568)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.302e+01 2.588e+00 -6.373e-01 -1.320e-01 / - CHEB/ 1.294e+01 2.405e-01 8.439e-02 -1.794e-03 / - CHEB/ -2.988e+00 3.411e-01 1.209e-01 1.466e-03 / - CHEB/ -6.813e-01 -2.482e-01 -8.941e-02 -3.154e-04 / - CHEB/ -2.598e-01 -9.612e-02 -1.637e-02 1.044e-02 / - CHEB/ -8.756e-02 1.036e-01 3.398e-02 -4.685e-03 / - -! Reaction index: Chemkin #2027; RMG #77892 -! PDep reaction: PDepNetwork #397 -! Flux pairs: C6H8O(3458), C6H8O(8619); -C6H8O(3458)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.348e+01 2.507e+00 -6.685e-01 -1.344e-01 / - CHEB/ 2.252e+01 1.546e-01 5.228e-02 -3.169e-03 / - CHEB/ -3.190e+00 3.373e-01 1.197e-01 1.756e-03 / - CHEB/ -5.454e-01 -2.386e-01 -8.396e-02 1.063e-03 / - CHEB/ -9.227e-02 -9.287e-02 -1.040e-02 1.390e-02 / - CHEB/ -1.676e-02 1.056e-01 3.801e-02 -2.220e-03 / - -! Reaction index: Chemkin #2028; RMG #77919 -! PDep reaction: PDepNetwork #414 -! Flux pairs: C6H8O(5080), C6H8O(8619); -C6H8O(5080)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.388e+01 2.516e+00 -6.793e-01 -1.492e-01 / - CHEB/ 1.350e+01 1.755e-01 5.169e-02 -1.083e-02 / - CHEB/ -3.062e+00 2.939e-01 9.512e-02 -7.567e-03 / - CHEB/ -6.731e-01 -2.679e-01 -9.988e-02 -3.919e-03 / - CHEB/ -2.557e-01 -9.560e-02 -1.539e-02 1.103e-02 / - CHEB/ -1.021e-01 1.127e-01 3.919e-02 -2.941e-03 / - -! Reaction index: Chemkin #2029; RMG #109897 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), C6H8O(4569); -C6H8O(8619)(+M)<=>C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.766e+01 2.754e+00 -5.662e-01 -1.271e-01 / - CHEB/ 2.321e+01 -2.982e-01 -5.184e-02 4.761e-02 / - CHEB/ -3.775e+00 2.013e-01 5.415e-02 -1.684e-02 / - CHEB/ -6.289e-01 -2.266e-01 -9.683e-02 -2.022e-02 / - CHEB/ 4.440e-03 -1.383e-01 -2.616e-02 8.510e-03 / - CHEB/ 5.491e-02 9.461e-02 2.371e-02 -1.325e-02 / - -! Reaction index: Chemkin #2030; RMG #77973 -! PDep reaction: PDepNetwork #493 -! Flux pairs: C6H8O(3457), C6H8O(8619); -C6H8O(3457)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.669e+01 2.567e+00 -6.245e-01 -1.147e-01 / - CHEB/ 2.073e+01 1.439e-01 4.701e-02 -8.067e-03 / - CHEB/ -2.753e+00 4.647e-01 1.748e-01 1.164e-02 / - CHEB/ -6.741e-01 -3.628e-02 2.745e-03 1.339e-02 / - CHEB/ -2.621e-01 -1.325e-01 -2.178e-02 1.583e-02 / - CHEB/ -8.593e-02 -2.703e-02 -7.687e-03 3.487e-04 / - -! Reaction index: Chemkin #2031; RMG #78030 -! PDep reaction: PDepNetwork #950 -! Flux pairs: C6H8O(1955), C6H8O(8619); -C6H8O(1955)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.896e+00 1.261e+00 3.270e-02 -7.524e-02 / - CHEB/ 1.130e+01 -8.887e-02 1.383e-01 7.983e-02 / - CHEB/ -9.478e-02 1.448e-01 -1.003e-01 3.182e-02 / - CHEB/ -2.688e-01 2.351e-01 -4.520e-02 -1.769e-02 / - CHEB/ -2.221e-01 1.317e-01 1.806e-02 -1.684e-02 / - CHEB/ -1.141e-01 2.883e-02 2.426e-02 -2.454e-03 / - -! Reaction index: Chemkin #2032; RMG #79268 -! PDep reaction: PDepNetwork #384 -! Flux pairs: C6H8O(5930), C6H8O(8619); -C6H8O(5930)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.411e+00 -3.686e-01 1.143e-02 -5.036e-02 / - CHEB/ 1.270e+01 5.322e-01 -7.556e-02 9.348e-02 / - CHEB/ -1.627e-01 4.671e-01 -1.020e-01 -1.392e-02 / - CHEB/ -3.128e-01 2.273e-01 3.159e-02 -3.433e-02 / - CHEB/ -1.527e-01 5.061e-02 4.825e-02 -1.011e-03 / - CHEB/ -5.848e-02 -7.924e-03 1.157e-02 8.684e-03 / - -! Reaction index: Chemkin #2033; RMG #80107 -! PDep reaction: PDepNetwork #966 -! Flux pairs: C6H8O(6376), C6H8O(8619); -C6H8O(6376)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 5.907e+00 1.628e+00 2.843e-02 -4.177e-02 / - CHEB/ 1.797e+00 3.347e-01 -6.509e-02 6.901e-02 / - CHEB/ -2.492e-01 4.929e-01 -9.743e-02 1.262e-02 / - CHEB/ -3.833e-01 2.245e-01 6.766e-03 -4.077e-02 / - CHEB/ -1.606e-01 6.407e-02 5.060e-02 -5.544e-03 / - CHEB/ -6.122e-02 -4.914e-03 1.746e-02 1.021e-02 / - -! Reaction index: Chemkin #2034; RMG #80386 -! PDep reaction: PDepNetwork #965 -! Flux pairs: C6H8O(8620), C6H8O(8619); -C6H8O(8620)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.683e+00 1.645e+00 4.764e-02 -2.781e-02 / - CHEB/ 3.017e+00 3.029e-02 -4.405e-02 3.909e-02 / - CHEB/ 6.108e-02 4.669e-01 -9.971e-02 3.346e-02 / - CHEB/ -4.309e-01 2.531e-01 -9.201e-03 -3.069e-02 / - CHEB/ -1.956e-01 5.609e-02 3.908e-02 -1.777e-02 / - CHEB/ -2.768e-02 6.174e-03 2.293e-02 9.546e-03 / - -! Reaction index: Chemkin #2035; RMG #81319 -! PDep reaction: PDepNetwork #967 -! Flux pairs: C6H8O(8883), C6H8O(8619); -C6H8O(8883)(+M)<=>C6H8O(8619)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.117e+00 1.663e+00 4.888e-02 -2.300e-02 / - CHEB/ 3.514e+00 -5.010e-02 -3.217e-02 2.987e-02 / - CHEB/ 2.223e-01 4.421e-01 -1.022e-01 3.621e-02 / - CHEB/ -3.968e-01 2.774e-01 -1.416e-02 -2.458e-02 / - CHEB/ -2.476e-01 5.347e-02 3.853e-02 -2.110e-02 / - CHEB/ -6.183e-02 1.514e-03 2.215e-02 7.716e-03 / - -! Reaction index: Chemkin #2036; RMG #109902 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), C6H8O(7194); -C6H8O(8619)(+M)<=>C6H8O(7194)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.800e+01 2.865e+00 -5.170e-01 -1.138e-01 / - CHEB/ 2.313e+01 -1.332e-01 2.453e-02 7.268e-02 / - CHEB/ -3.888e+00 2.362e-01 8.068e-02 4.914e-03 / - CHEB/ -7.354e-01 -3.178e-01 -1.206e-01 -4.113e-03 / - CHEB/ -6.933e-02 -2.943e-01 -8.137e-02 1.491e-02 / - CHEB/ 2.549e-02 -4.733e-02 -3.728e-02 -2.041e-02 / - -! Reaction index: Chemkin #2037; RMG #109847 -! PDep reaction: PDepNetwork #1577 -! Flux pairs: C4H4O3(18981), C4H4O3(18964); O2(16), O2(16); -O2(16)+C4H4O3(18981)(+M)<=>O2(16)+C4H4O3(18964)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.118e+01 -8.014e-06 -5.592e-06 -3.157e-06 / - CHEB/ 2.333e+01 5.764e-06 4.022e-06 2.271e-06 / - CHEB/ -5.347e-02 -9.788e-08 -6.829e-08 -3.855e-08 / - CHEB/ -3.556e-02 4.922e-08 3.435e-08 1.939e-08 / - CHEB/ -1.173e-02 2.200e-08 1.535e-08 8.665e-09 / - CHEB/ -4.061e-03 1.591e-09 1.110e-09 6.268e-10 / - -! Reaction index: Chemkin #2038; RMG #109848 -! PDep reaction: PDepNetwork #1577 -! Flux pairs: C4H4O3(18981), C4H4O3(18324); O2(16), O2(16); -O2(16)+C4H4O3(18981)(+M)<=>O2(16)+C4H4O3(18324)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.858e+01 -7.937e-06 -5.538e-06 -3.126e-06 / - CHEB/ 2.494e+01 5.790e-06 4.040e-06 2.281e-06 / - CHEB/ 4.334e-01 -1.067e-07 -7.444e-08 -4.202e-08 / - CHEB/ 5.194e-02 4.035e-08 2.816e-08 1.590e-08 / - CHEB/ 7.304e-03 1.867e-08 1.303e-08 7.353e-09 / - CHEB/ 8.978e-03 1.324e-09 9.242e-10 5.218e-10 / - -! Reaction index: Chemkin #2039; RMG #109898 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), C6H8O(7508); -C6H8O(8619)(+M)<=>C6H8O(7508)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.179e+01 3.296e+00 -3.482e-01 -1.004e-01 / - CHEB/ 2.575e+01 2.426e-01 1.391e-01 5.022e-02 / - CHEB/ -3.022e+00 3.817e-01 1.276e-01 -1.515e-03 / - CHEB/ -7.464e-01 -4.025e-02 -2.009e-02 -4.954e-03 / - CHEB/ -2.481e-01 -1.016e-01 -1.476e-02 1.399e-02 / - CHEB/ -8.208e-02 -2.700e-03 -1.220e-03 3.135e-04 / - -! Reaction index: Chemkin #2040; RMG #109903 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1786); -C6H8O(8619)(+M)<=>H_rad(19)+C6H7O(1786)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.246e+01 3.530e-01 -1.740e-01 9.627e-03 / - CHEB/ 2.513e+01 1.030e+00 -3.935e-02 -3.178e-02 / - CHEB/ -5.829e-01 4.194e-01 4.922e-02 -3.280e-02 / - CHEB/ -3.199e-01 6.739e-02 4.609e-02 1.158e-03 / - CHEB/ -1.113e-01 -5.184e-02 1.184e-02 8.865e-03 / - CHEB/ -2.406e-02 -5.083e-02 -5.992e-03 4.548e-03 / - -! Reaction index: Chemkin #2041; RMG #109904 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1777); -C6H8O(8619)(+M)<=>H_rad(19)+C6H7O(1777)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.679e+01 7.875e-01 -2.428e-01 -4.891e-03 / - CHEB/ 2.767e+01 9.177e-01 6.178e-02 -3.939e-02 / - CHEB/ -6.425e-01 2.419e-01 7.485e-02 -1.361e-02 / - CHEB/ -3.098e-01 -1.447e-02 3.525e-02 1.086e-02 / - CHEB/ -1.008e-01 -6.429e-02 -2.333e-03 1.095e-02 / - CHEB/ -2.558e-02 -3.676e-02 -1.350e-02 2.457e-03 / - -! Reaction index: Chemkin #2042; RMG #109906 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1325); -C6H8O(8619)(+M)<=>H_rad(19)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.150e+01 1.146e+00 -3.593e-01 -7.347e-02 / - CHEB/ 2.952e+01 4.771e-01 1.889e-01 2.767e-02 / - CHEB/ -9.869e-01 2.112e-01 3.801e-02 -1.524e-02 / - CHEB/ -3.867e-01 1.290e-02 2.163e-02 5.200e-03 / - CHEB/ -1.445e-01 -4.754e-02 2.626e-03 1.189e-02 / - CHEB/ -3.931e-02 -3.079e-02 -1.344e-02 1.412e-03 / - -! Reaction index: Chemkin #2043; RMG #109907 -! PDep reaction: PDepNetwork #1584 -! Flux pairs: C6H8O(8619), R1_44(40); C6H8O(8619), C5H5O(1347); -C6H8O(8619)(+M)<=>R1_44(40)+C5H5O(1347)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.759e+01 1.731e+00 -1.577e-01 -6.370e-02 / - CHEB/ 3.057e+01 8.747e-02 5.280e-02 2.180e-02 / - CHEB/ -2.712e+00 1.505e-01 7.339e-02 1.800e-02 / - CHEB/ -8.976e-01 -6.321e-03 -3.791e-03 -1.167e-03 / - CHEB/ -2.191e-01 -5.002e-02 -1.905e-02 -9.562e-05 / - CHEB/ -1.554e-02 -1.555e-02 -7.589e-03 -2.013e-03 / - -! Reaction index: Chemkin #2044; RMG #108934 -! PDep reaction: PDepNetwork #1516 -! Flux pairs: C4H4O3(18324), C4H4O3(19091); -C4H4O3(18324)(+M)<=>C4H4O3(19091)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.349e+00 3.349e+00 -2.832e-01 -4.359e-02 / - CHEB/ -3.379e-01 2.273e-01 7.064e-02 -9.740e-03 / - CHEB/ -1.111e+00 -3.167e-02 1.098e-02 1.898e-02 / - CHEB/ -5.588e-01 -3.174e-02 -3.201e-03 8.964e-03 / - CHEB/ -2.111e-01 4.696e-03 2.932e-03 1.286e-03 / - CHEB/ -3.535e-02 1.727e-02 6.454e-03 -4.449e-04 / - -! Reaction index: Chemkin #2045; RMG #108981 -! PDep reaction: PDepNetwork #1570 -! Flux pairs: C4H4O3(18964), C4H4O3(19091); -C4H4O3(18964)(+M)<=>C4H4O3(19091)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.896e+00 3.436e+00 -2.491e-01 -4.189e-02 / - CHEB/ -2.151e+00 3.267e-01 1.145e-01 -3.266e-03 / - CHEB/ -1.115e+00 -4.151e-03 2.214e-02 2.066e-02 / - CHEB/ -4.577e-01 -2.535e-02 -4.669e-03 5.967e-03 / - CHEB/ -1.358e-01 5.995e-03 1.259e-03 -7.658e-04 / - CHEB/ -1.601e-02 1.589e-02 5.930e-03 -4.674e-04 / - -! Reaction index: Chemkin #2046; RMG #109077 -! PDep reaction: PDepNetwork #1571 -! Flux pairs: C4H4O3(18981), C4H4O3(19091); -C4H4O3(18981)(+M)<=>C4H4O3(19091)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 4.473e+00 3.523e-01 -8.412e-02 4.656e-02 / - CHEB/ 3.476e+00 3.981e-01 -3.747e-02 4.174e-02 / - CHEB/ -9.535e-01 6.664e-02 5.313e-02 8.854e-03 / - CHEB/ -4.632e-01 -3.311e-02 4.443e-02 2.073e-03 / - CHEB/ -1.950e-01 -7.642e-03 1.428e-02 -2.491e-04 / - CHEB/ -7.748e-02 2.030e-02 1.300e-03 -2.244e-03 / - -! Reaction index: Chemkin #2047; RMG #113871 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C8H10O(1397); C2H5(127), H_rad(19); -C2H5(127)+C6H6O(1445)(+M)<=>H_rad(19)+C8H10O(1397)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.245e-01 -1.826e+00 -1.728e-01 -3.668e-02 / - CHEB/ 7.640e+00 6.196e-01 -1.020e-01 1.434e-02 / - CHEB/ 6.568e-01 4.266e-01 -5.676e-02 -1.192e-02 / - CHEB/ 1.163e-01 2.470e-01 1.136e-02 -1.980e-02 / - CHEB/ -4.711e-02 7.642e-02 3.304e-02 -1.848e-02 / - CHEB/ -5.718e-02 -8.691e-03 2.787e-02 -7.415e-03 / - -! Reaction index: Chemkin #2048; RMG #113872 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C8H10O(1422); C2H5(127), H_rad(19); -C2H5(127)+C6H6O(1445)(+M)<=>H_rad(19)+C8H10O(1422)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 2.588e+00 -1.523e+00 -9.837e-02 -1.513e-03 / - CHEB/ 6.802e+00 7.710e-01 -1.335e-01 -1.315e-02 / - CHEB/ 4.011e-01 3.870e-01 -1.614e-02 -2.428e-02 / - CHEB/ -1.361e-01 8.319e-02 4.762e-02 -1.663e-02 / - CHEB/ -5.216e-02 -2.803e-02 3.920e-02 -2.054e-04 / - CHEB/ 2.356e-02 -1.898e-02 8.735e-03 7.244e-03 / - -! Reaction index: Chemkin #2049; RMG #113873 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C7H8O(1423); C2H5(127), R1_44(40); -C2H5(127)+C6H6O(1445)(+M)<=>R1_44(40)+C7H8O(1423)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 1.989e+00 -1.859e+00 -1.759e-01 -3.922e-02 / - CHEB/ 7.174e+00 5.984e-01 -9.459e-02 1.758e-02 / - CHEB/ 7.090e-01 4.152e-01 -6.195e-02 -8.407e-03 / - CHEB/ 1.144e-01 2.525e-01 3.367e-03 -1.765e-02 / - CHEB/ -4.901e-02 8.617e-02 2.722e-02 -1.907e-02 / - CHEB/ -5.852e-02 -2.470e-03 2.659e-02 -9.684e-03 / - -! Reaction index: Chemkin #2050; RMG #113874 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C8H10O(1374); C2H5(127), H_rad(19); -C2H5(127)+C6H6O(1445)(+M)<=>H_rad(19)+C8H10O(1374)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.415e+00 -2.544e+00 -4.464e-01 -2.909e-02 / - CHEB/ 1.075e+01 1.241e+00 2.617e-02 -1.938e-02 / - CHEB/ 9.529e-01 5.337e-01 -2.301e-03 -3.842e-02 / - CHEB/ 1.348e-01 2.752e-01 6.262e-02 -2.546e-02 / - CHEB/ -6.008e-02 5.531e-02 6.364e-02 5.570e-04 / - CHEB/ -7.445e-02 -3.736e-02 2.759e-02 1.064e-02 / - -! Reaction index: Chemkin #2051; RMG #113875 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C6H7O(1325); C2H5(127), C2H4(103); -C2H5(127)+C6H6O(1445)(+M)<=>C2H4(103)+C6H7O(1325)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.234e+00 -2.732e+00 -5.002e-01 -3.863e-02 / - CHEB/ 1.019e+01 1.272e+00 3.175e-02 -2.429e-02 / - CHEB/ 9.852e-01 5.931e-01 1.966e-02 -2.683e-02 / - CHEB/ 1.244e-01 3.023e-01 6.443e-02 -1.954e-02 / - CHEB/ -7.969e-02 4.819e-02 5.255e-02 -4.642e-03 / - CHEB/ -8.439e-02 -4.276e-02 2.368e-02 5.584e-03 / - -! Reaction index: Chemkin #2052; RMG #113877 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C7H8O(7420); C2H5(127), R1_44(40); -C2H5(127)+C6H6O(1445)(+M)<=>R1_44(40)+C7H8O(7420)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -1.116e+01 -3.326e+00 -7.669e-01 -1.013e-01 / - CHEB/ 1.559e+01 2.300e+00 1.480e-01 -6.275e-02 / - CHEB/ 2.944e-01 4.506e-01 1.967e-01 -5.387e-03 / - CHEB/ -7.858e-02 5.878e-02 9.498e-02 3.005e-02 / - CHEB/ -6.468e-02 -2.165e-02 7.033e-03 1.094e-02 / - CHEB/ -5.685e-02 -2.665e-02 -9.607e-03 -1.307e-03 / - -! Reaction index: Chemkin #2053; RMG #113878 -! PDep reaction: PDepNetwork #1728 -! Flux pairs: C6H6O(1445), C7H8O(13282); C2H5(127), R1_44(40); -C2H5(127)+C6H6O(1445)(+M)<=>R1_44(40)+C7H8O(13282)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -9.695e+00 -5.535e+00 -1.131e+00 -8.384e-02 / - CHEB/ 1.290e+01 3.540e+00 2.699e-01 -9.545e-02 / - CHEB/ -3.253e-01 6.643e-01 1.903e-01 -1.564e-04 / - CHEB/ -1.851e-01 2.150e-01 9.291e-02 1.110e-02 / - CHEB/ -5.297e-02 7.120e-02 3.060e-02 4.721e-03 / - CHEB/ -4.802e-02 -1.215e-02 3.208e-03 9.386e-04 / - -! Reaction index: Chemkin #2054; RMG #16991 -! PDep reaction: PDepNetwork #179 -! Flux pairs: NC3H7O(261), [CH2][O](2650); NC3H7O(261), C2H5(127); -NC3H7O(261)(+M)<=>[CH2][O](2650)+C2H5(127)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.066e+01 1.804e+00 -1.184e-01 -4.990e-02 / - CHEB/ 2.545e+01 1.415e-01 7.840e-02 2.576e-02 / - CHEB/ -1.965e-01 -1.873e-02 -7.534e-03 3.871e-04 / - CHEB/ -3.105e-03 -1.598e-02 -9.720e-03 -3.954e-03 / - CHEB/ -9.997e-03 8.151e-04 -2.970e-06 -4.938e-04 / - CHEB/ -2.645e-02 5.226e-03 3.184e-03 1.318e-03 / - -! Reaction index: Chemkin #2055; RMG #47290 -! PDep reaction: PDepNetwork #502 -! Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); -CH2O(86)+C3H6(177)(+M)<=>[CH2][O](2650)+C3H6(177)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.741e+01 -6.969e-06 -4.863e-06 -2.745e-06 / - CHEB/ 2.655e+01 4.563e-06 3.184e-06 1.798e-06 / - CHEB/ 5.306e-01 -1.058e-07 -7.379e-08 -4.165e-08 / - CHEB/ 1.471e-01 2.434e-08 1.699e-08 9.589e-09 / - CHEB/ 3.750e-02 1.338e-08 9.338e-09 5.271e-09 / - CHEB/ 8.630e-03 2.130e-09 1.486e-09 8.391e-10 / -DUPLICATE - -! Reaction index: Chemkin #2056; RMG #47777 -! PDep reaction: PDepNetwork #500 -! Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); -CH2O(86)+C3H6(177)(+M)<=>[CH2][O](2650)+C3H6(177)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.639e+01 -6.915e-06 -4.825e-06 -2.724e-06 / - CHEB/ 2.608e+01 4.526e-06 3.158e-06 1.783e-06 / - CHEB/ 5.187e-01 -1.042e-07 -7.272e-08 -4.105e-08 / - CHEB/ 1.422e-01 2.441e-08 1.703e-08 9.614e-09 / - CHEB/ 4.040e-02 1.326e-08 9.253e-09 5.224e-09 / - CHEB/ 1.261e-02 2.112e-09 1.474e-09 8.321e-10 / -DUPLICATE - -! Reaction index: Chemkin #2057; RMG #51195 -! PDep reaction: PDepNetwork #646 -! Flux pairs: C2H4(103), C2H4(103); CH2O(86), [CH2][O](2650); -CH2O(86)+C2H4(103)(+M)<=>[CH2][O](2650)+C2H4(103)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.717e+01 -6.608e-06 -4.611e-06 -2.603e-06 / - CHEB/ 2.655e+01 4.306e-06 3.004e-06 1.696e-06 / - CHEB/ 4.824e-01 -9.472e-08 -6.609e-08 -3.731e-08 / - CHEB/ 1.453e-01 2.485e-08 1.734e-08 9.789e-09 / - CHEB/ 4.419e-02 1.245e-08 8.687e-09 4.904e-09 / - CHEB/ 1.373e-02 1.962e-09 1.369e-09 7.729e-10 / - -! Reaction index: Chemkin #2058; RMG #53453 -! PDep reaction: PDepNetwork #720 -! Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), [CH2][O](2650); -CH2O(86)+CH2O(86)(+M)<=>[CH2][O](2650)+[CH2][O](2650)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -4.868e+01 -2.280e-01 -1.299e-01 -4.736e-02 / - CHEB/ 4.623e+01 2.024e-01 1.094e-01 3.423e-02 / - CHEB/ -1.702e-01 2.290e-02 1.717e-02 9.983e-03 / - CHEB/ -8.179e-02 -4.243e-03 -1.517e-03 4.186e-04 / - CHEB/ -2.945e-02 -3.282e-03 -1.956e-03 -7.513e-04 / - CHEB/ -7.024e-03 -1.295e-03 -8.366e-04 -3.953e-04 / - -! Reaction index: Chemkin #2059; RMG #53774 -! PDep reaction: PDepNetwork #719 -! Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); -CH2O(86)+CH2O(86)(+M)<=>CH2O(86)+[CH2][O](2650)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.194e+01 -5.885e-06 -4.107e-06 -2.318e-06 / - CHEB/ 4.677e+01 4.037e-06 2.817e-06 1.590e-06 / - CHEB/ 1.602e-01 -3.536e-08 -2.467e-08 -1.392e-08 / - CHEB/ 5.336e-02 4.317e-08 3.012e-08 1.700e-08 / - CHEB/ 1.231e-02 1.929e-08 1.346e-08 7.600e-09 / - CHEB/ 2.197e-03 4.727e-09 3.299e-09 1.862e-09 / -DUPLICATE - -! Reaction index: Chemkin #2060; RMG #54004 -! PDep reaction: PDepNetwork #718 -! Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); -CH2O(86)+CH2O(86)(+M)<=>CH2O(86)+[CH2][O](2650)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -5.222e+01 -7.312e-06 -5.102e-06 -2.880e-06 / - CHEB/ 4.680e+01 4.825e-06 3.366e-06 1.900e-06 / - CHEB/ 1.755e-01 -1.191e-07 -8.307e-08 -4.689e-08 / - CHEB/ 7.208e-02 2.270e-08 1.584e-08 8.941e-09 / - CHEB/ 3.041e-02 1.457e-08 1.017e-08 5.739e-09 / - CHEB/ 1.175e-02 2.469e-09 1.723e-09 9.726e-10 / -DUPLICATE - -! Reaction index: Chemkin #2061; RMG #62027 -! PDep reaction: PDepNetwork #778 -! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.571e+01 -9.128e-06 -6.369e-06 -3.596e-06 / - CHEB/ 2.623e+01 6.125e-06 4.274e-06 2.413e-06 / - CHEB/ 5.454e-01 -1.709e-07 -1.193e-07 -6.732e-08 / - CHEB/ 1.034e-01 1.742e-08 1.215e-08 6.861e-09 / - CHEB/ 2.132e-02 1.896e-08 1.323e-08 7.467e-09 / - CHEB/ 6.404e-03 3.819e-09 2.665e-09 1.504e-09 / -DUPLICATE - -! Reaction index: Chemkin #2062; RMG #62166 -! PDep reaction: PDepNetwork #777 -! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.601e+01 -5.948e-06 -4.150e-06 -2.343e-06 / - CHEB/ 2.555e+01 4.253e-06 2.967e-06 1.675e-06 / - CHEB/ 5.365e-01 -1.317e-07 -9.187e-08 -5.186e-08 / - CHEB/ 1.377e-01 -1.574e-09 -1.099e-09 -6.204e-10 / - CHEB/ 3.711e-02 8.224e-09 5.738e-09 3.240e-09 / - CHEB/ 1.550e-02 1.281e-09 8.940e-10 5.047e-10 / -DUPLICATE - -! Reaction index: Chemkin #2063; RMG #62253 -! PDep reaction: PDepNetwork #776 -! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.624e+01 -4.351e-06 -3.036e-06 -1.714e-06 / - CHEB/ 2.701e+01 2.897e-06 2.022e-06 1.141e-06 / - CHEB/ 5.275e-01 -6.705e-08 -4.679e-08 -2.641e-08 / - CHEB/ 1.290e-01 9.765e-09 6.813e-09 3.846e-09 / - CHEB/ 1.650e-02 1.080e-08 7.536e-09 4.254e-09 / - CHEB/ -9.234e-04 2.698e-09 1.883e-09 1.063e-09 / -DUPLICATE - -! Reaction index: Chemkin #2064; RMG #62336 -! PDep reaction: PDepNetwork #775 -! Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -CH2O(86)+C7H12O(3335)(+M)<=>[CH2][O](2650)+C7H12O(3335)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.713e+01 -9.686e-06 -6.759e-06 -3.816e-06 / - CHEB/ 2.734e+01 6.530e-06 4.557e-06 2.572e-06 / - CHEB/ 3.327e-01 -1.849e-07 -1.290e-07 -7.282e-08 / - CHEB/ 6.805e-02 1.562e-08 1.090e-08 6.154e-09 / - CHEB/ 1.389e-02 1.998e-08 1.394e-08 7.871e-09 / - CHEB/ 5.252e-03 4.121e-09 2.875e-09 1.623e-09 / -DUPLICATE - -! Reaction index: Chemkin #2065; RMG #69326 -! PDep reaction: PDepNetwork #853 -! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.750e+01 -8.580e-06 -5.987e-06 -3.380e-06 / - CHEB/ 2.702e+01 5.755e-06 4.015e-06 2.267e-06 / - CHEB/ 5.607e-01 -1.601e-07 -1.117e-07 -6.307e-08 / - CHEB/ 1.349e-01 1.671e-08 1.166e-08 6.582e-09 / - CHEB/ 3.365e-02 1.777e-08 1.240e-08 7.002e-09 / - CHEB/ 1.030e-02 3.542e-09 2.471e-09 1.395e-09 / -DUPLICATE - -! Reaction index: Chemkin #2066; RMG #69398 -! PDep reaction: PDepNetwork #852 -! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.298e+01 -2.041e-01 -1.097e-01 -3.498e-02 / - CHEB/ 2.527e+01 2.601e-01 1.349e-01 3.847e-02 / - CHEB/ 9.502e-02 -3.610e-02 -1.177e-02 3.120e-03 / - CHEB/ 2.902e-02 -2.434e-02 -1.496e-02 -6.135e-03 / - CHEB/ 2.483e-02 -1.695e-04 -1.361e-03 -1.708e-03 / - CHEB/ 1.411e-02 3.481e-03 1.923e-03 5.758e-04 / -DUPLICATE - -! Reaction index: Chemkin #2067; RMG #69515 -! PDep reaction: PDepNetwork #851 -! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.495e+01 -8.598e-06 -6.000e-06 -3.387e-06 / - CHEB/ 2.532e+01 5.769e-06 4.025e-06 2.272e-06 / - CHEB/ 4.920e-01 -1.608e-07 -1.122e-07 -6.332e-08 / - CHEB/ 1.519e-01 1.660e-08 1.158e-08 6.538e-09 / - CHEB/ 5.971e-02 1.787e-08 1.247e-08 7.039e-09 / - CHEB/ 3.584e-02 3.600e-09 2.512e-09 1.418e-09 / -DUPLICATE - -! Reaction index: Chemkin #2068; RMG #69624 -! PDep reaction: PDepNetwork #850 -! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.865e+01 -8.429e-06 -5.881e-06 -3.320e-06 / - CHEB/ 2.696e+01 5.651e-06 3.943e-06 2.226e-06 / - CHEB/ 5.154e-01 -1.568e-07 -1.094e-07 -6.174e-08 / - CHEB/ 1.600e-01 1.679e-08 1.171e-08 6.612e-09 / - CHEB/ 3.889e-02 1.754e-08 1.224e-08 6.908e-09 / - CHEB/ 9.812e-03 3.513e-09 2.452e-09 1.384e-09 / -DUPLICATE - -! Reaction index: Chemkin #2069; RMG #69706 -! PDep reaction: PDepNetwork #849 -! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.193e+01 -3.295e-01 -1.799e-01 -5.909e-02 / - CHEB/ 2.556e+01 2.350e-01 1.138e-01 2.380e-02 / - CHEB/ 2.065e-01 5.026e-02 3.361e-02 1.588e-02 / - CHEB/ 1.390e-02 7.861e-03 7.387e-03 5.486e-03 / - CHEB/ -2.442e-02 -2.177e-04 5.557e-04 1.009e-03 / - CHEB/ -1.302e-02 -7.204e-04 -5.485e-04 -2.525e-04 / -DUPLICATE - -! Reaction index: Chemkin #2070; RMG #69826 -! PDep reaction: PDepNetwork #848 -! Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H6O(1445)(+M)<=>[CH2][O](2650)+C6H6O(1445)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.633e+01 -8.429e-06 -5.881e-06 -3.320e-06 / - CHEB/ 2.605e+01 5.652e-06 3.943e-06 2.226e-06 / - CHEB/ 5.725e-01 -1.565e-07 -1.092e-07 -6.165e-08 / - CHEB/ 1.366e-01 1.696e-08 1.184e-08 6.682e-09 / - CHEB/ 4.044e-02 1.767e-08 1.233e-08 6.959e-09 / - CHEB/ 8.212e-03 3.604e-09 2.515e-09 1.420e-09 / -DUPLICATE - -! Reaction index: Chemkin #2071; RMG #73942 -! PDep reaction: PDepNetwork #879 -! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.531e+01 -4.875e-05 -3.402e-05 -1.920e-05 / - CHEB/ 2.538e+01 4.658e-05 3.250e-05 1.835e-05 / - CHEB/ 5.002e-01 -3.083e-06 -2.151e-06 -1.214e-06 / - CHEB/ 1.273e-01 -1.052e-06 -7.342e-07 -4.145e-07 / - CHEB/ 2.260e-02 -1.450e-07 -1.012e-07 -5.714e-08 / - CHEB/ 2.924e-03 8.226e-09 5.738e-09 3.238e-09 / -DUPLICATE - -! Reaction index: Chemkin #2072; RMG #74033 -! PDep reaction: PDepNetwork #878 -! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.382e+01 -1.031e-03 -7.184e-04 -4.046e-04 / - CHEB/ 2.699e+01 -3.395e-04 -2.361e-04 -1.324e-04 / - CHEB/ 1.357e-01 4.869e-04 3.395e-04 1.914e-04 / - CHEB/ -1.458e-01 4.842e-04 3.373e-04 1.897e-04 / - CHEB/ -1.399e-01 2.638e-04 1.836e-04 1.031e-04 / - CHEB/ -6.847e-02 8.144e-05 5.657e-05 3.166e-05 / -DUPLICATE - -! Reaction index: Chemkin #2073; RMG #74101 -! PDep reaction: PDepNetwork #877 -! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.144e+01 -1.033e-01 -6.703e-02 -3.268e-02 / - CHEB/ 2.575e+01 7.485e-02 4.734e-02 2.180e-02 / - CHEB/ 2.199e-01 2.224e-02 1.501e-02 7.902e-03 / - CHEB/ -9.906e-02 6.273e-03 4.423e-03 2.531e-03 / - CHEB/ -6.605e-02 -2.636e-04 -3.769e-05 1.292e-04 / - CHEB/ -7.772e-03 -2.207e-03 -1.416e-03 -6.689e-04 / -DUPLICATE - -! Reaction index: Chemkin #2074; RMG #76176 -! PDep reaction: PDepNetwork #876 -! Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(4569)(+M)<=>[CH2][O](2650)+C6H8O(4569)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.781e+01 -9.663e-06 -6.743e-06 -3.806e-06 / - CHEB/ 2.812e+01 6.455e-06 4.504e-06 2.543e-06 / - CHEB/ 1.951e-01 -4.943e-08 -3.449e-08 -1.946e-08 / - CHEB/ 5.977e-02 -4.555e-08 -3.178e-08 -1.794e-08 / - CHEB/ 1.433e-02 2.596e-08 1.811e-08 1.023e-08 / - CHEB/ 3.877e-03 5.927e-09 4.136e-09 2.335e-09 / -DUPLICATE - -! Reaction index: Chemkin #2075; RMG #107061 -! PDep reaction: PDepNetwork #1466 -! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.305e+01 -2.306e-01 -1.241e-01 -3.962e-02 / - CHEB/ 2.563e+01 2.848e-01 1.468e-01 4.072e-02 / - CHEB/ 3.354e-02 -2.688e-02 -4.758e-03 7.260e-03 / - CHEB/ -2.132e-02 -3.181e-02 -1.885e-02 -7.063e-03 / - CHEB/ 6.080e-03 -1.896e-03 -2.898e-03 -2.811e-03 / - CHEB/ 5.976e-03 6.302e-03 3.254e-03 7.557e-04 / -DUPLICATE - -! Reaction index: Chemkin #2076; RMG #107136 -! PDep reaction: PDepNetwork #1465 -! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.425e+01 -3.589e-01 -1.890e-01 -5.626e-02 / - CHEB/ 2.647e+01 2.739e-01 1.289e-01 2.436e-02 / - CHEB/ 1.235e-01 6.576e-02 4.281e-02 1.913e-02 / - CHEB/ -6.726e-02 9.945e-03 9.206e-03 6.661e-03 / - CHEB/ -5.228e-02 -4.640e-03 -1.601e-03 5.958e-04 / - CHEB/ -1.440e-02 -5.033e-03 -2.896e-03 -9.830e-04 / -DUPLICATE - -! Reaction index: Chemkin #2077; RMG #107222 -! PDep reaction: PDepNetwork #1464 -! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.193e+01 -3.520e-01 -1.858e-01 -5.554e-02 / - CHEB/ 2.543e+01 2.734e-01 1.309e-01 2.679e-02 / - CHEB/ 3.004e-02 7.582e-02 4.747e-02 2.015e-02 / - CHEB/ -1.348e-01 1.057e-02 1.013e-02 7.450e-03 / - CHEB/ -9.063e-02 -7.054e-03 -2.718e-03 4.551e-04 / - CHEB/ -2.974e-02 -7.523e-03 -4.372e-03 -1.547e-03 / -DUPLICATE - -! Reaction index: Chemkin #2078; RMG #107301 -! PDep reaction: PDepNetwork #1463 -! Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -CH2O(86)+C6H8O(1809)(+M)<=>[CH2][O](2650)+C6H8O(1809)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -2.379e+01 -1.144e-01 -7.020e-02 -3.044e-02 / - CHEB/ 2.606e+01 1.468e-01 8.832e-02 3.651e-02 / - CHEB/ 6.132e-02 -2.206e-02 -1.070e-02 -1.812e-03 / - CHEB/ -2.343e-02 -1.377e-02 -9.308e-03 -4.810e-03 / - CHEB/ 1.015e-02 6.274e-04 -7.087e-06 -4.362e-04 / - CHEB/ 1.458e-02 3.173e-03 2.021e-03 9.326e-04 / -DUPLICATE - -! Reaction index: Chemkin #2079; RMG #116725 -! PDep reaction: PDepNetwork #609 -! Flux pairs: C6H8O(3458), C8H11O(10); C3H6(177), R1_44(40); -C3H6(177)+C6H8O(3458)(+M)<=>R1_44(40)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2010.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -3.050e+01 -5.280e-09 -3.684e-09 -2.080e-09 / - CHEB/ 2.565e+01 3.124e-09 2.180e-09 1.231e-09 / - CHEB/ 1.778e-01 6.154e-11 4.294e-11 2.424e-11 / - CHEB/ -2.269e-03 -6.093e-12 -4.242e-12 -2.391e-12 / - CHEB/ -9.633e-03 4.141e-12 2.884e-12 1.628e-12 / - CHEB/ -5.345e-03 2.329e-12 1.637e-12 9.308e-13 / - -END - diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml deleted file mode 100644 index 8393b8a..0000000 --- a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/chem_annotated.yaml +++ /dev/null @@ -1,30775 +0,0 @@ -generator: ck2yaml -input-files: [chem_annotated.inp, tran.dat] -cantera-version: 2.6.0 -date: Mon, 05 Feb 2024 17:28:34 +0200 - -units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, - X] - species: [N2, Ne, 2BF(1), 2BF_radical_0(2), 2BF_peroxyl_0(3), 2BF_radical_1(4), - 2BF_peroxyl_1(5), 2BF_radical_2(6), 2BF_peroxyl_2(7), 2BF_radical_3(8), - 2BF_peroxyl_3(9), C8H11O(10), C8H11O3(11), C8H11O(12), C8H11O3(13), - C8H11O(14), C8H11O3(15), O2(16), hydroperoxyl(17), OH(18), H_rad(19), - PB8(20), PB9(21), PB10(22), H2(23), O(26), H2O(27), H2O2(28), R1_44(40), - P1_44(41), P3-2(60), CH2CHO(73), CH2CHCHO(84), CH2O(86), hcch(101), - C2H4(103), CH3CO(104), CH2CO(107), CO(108), CH3O2(122), C2H5(127), C2H5O2(128), - CHCHO(145), C3H3(149), NC3H7(175), IC3H7(176), C3H6(177), NC3H7O2(178), - NC3H7O2H(179), IC3H7O2(180), C4H5-N(188), C3H6OOH1-3(195), NC3H7O(261), - PC4H9(264), C4H8-1(270), CdCCdCCJdO(406), c-C4H5(852), cC6H8-13(1049), - C6H8(1196), C8H12O(1300), C6H7O(1325), C5H5O(1326), C8H12O(1331), C8H12O(1334), - C8H13O(1335), C8H12O(1339), C8H11O(1346), C5H5O(1347), C#CCCCC(1348), - C8H12O(1354), C8H12O(1363), C8H10O(1374), C8H10O(1397), C8H10O(1422), - C7H8O(1423), C8H11O(1433), C8H11O(1442), C6H6O(1445), C8H12O(1531), - C8H13O(1572), C8H13O(1583), C5H5O3(1619), C5H5O3(1620), C5H5O3(1621), - C5H6O3(1629), C5H6O3(1630), C5H5O2(1649), C5H5O3(1665), C8H11O(1730), - C8H12O(1732), C5H5O3(1765), C6H7O(1777), C6H7O(1785), C6H7O(1786), C6H8O(1809), - C8H12O(1825), C7H8O(1844), C8H10O(1884), C8H10O(1890), C6H7O(1912), - C6H8O(1955), C6H7O3(1957), C6H7O3(1959), C5H5O(2020), C5H5O(2021), C6H11O(2185), - C8H13O(2200), C6H7O3(2382), '[CH2][O](2650)', C8H13O2(2655), C8H13O2(2658), - C8H13O2(2692), C2H2O(2693), C6H6O(2697), C6H10(2733), C8H13O2(2841), - C8H12O2(2847), C8H12O2(2871), C6H11O(3037), C5H5O3(3170), C8H12O2(3189), - C8H12O2(3210), C5H5O2(3323), C7H12O(3335), C4H5(3388), C4H5(3408), C6H8O(3457), - C6H8O(3458), C8H12O2(3461), C8H11O2(3480), C8H12O2(3499), C8H12O2(3525), - C8H12O2(3585), C8H12O2(3601), C8H11O(3608), C8H11O(3731), C7H8O(3872), - C4H5O2(4012), C8H12O2(4192), C8H10O(4207), 'C[C]CC(4509)', C8H10O(4557), - C6H8O(4568), C6H8O(4569), C6H8O(4572), C7H8O(4707), C7H8O(4713), C7H8O(4796), - C7H8O(4797), C7H8O(4800), C6H8O(5069), C6H8O(5080), C8H13O(5152), C8H10O(5215), - C8H10O(5230), C8H10O(5314), C8H10O(5316), C6H8O(5930), C5H5O5(5963), - C5H4O4(5985), C6H8O(6376), C3H5O(6833), C6H8(6849), C5H3O3(7177), C6H8O(7194), - C5H3O3(7265), C4H3O2(7266), C5H3O5(7308), C4H3O4(7310), C8H11O(7414), - C7H8O(7420), C4H5O2(7484), C6H8O(7508), C4H3O4(7617), C8H10O(8037), - C8H10O(8046), C8H10O(8231), C8H10O(8367), C8H11O(8514), C6H8O(8619), - C6H8O(8620), C5H6O3(8639), C5H6O3(8642), C6H8O(8883), C8H13O2(10272), - C7H13O(10279), C4H6O(10309), C4H5O(10382), C7H8O(13162), C7H8O3(13179), - C8H11O(13262), C7H8O(13282), C6H8(14272), C5H6O3(14455), C5H5O2(14481), - C5H5O2(14491), C5H5O2(14579), C4H5O(14585), C6H6O(14760), C5H5O4(14916), - C6H6O(15175), C6H6O(15289), C5H5O4(16142), C5H5O2(16623), C5H5O4(16667), - C4H5O3(17401), C4H5O3(17405), C4H4O3(18324), C4H5O5(18665), C4H4O3(18964), - C4H4O3(18981), C4H4O3(19091)] - kinetics: gas - transport: mixture-averaged - state: {T: 300.0, P: 1 atm} - -elements: -- symbol: Ci - atomic-weight: 13.003 -- symbol: D - atomic-weight: 2.014 -- symbol: Oi - atomic-weight: 17.999 -- symbol: T - atomic-weight: 3.016 -- symbol: X - atomic-weight: 195.083 - -species: -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 6000.0] - data: - - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, - 2.96747] - - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, - 5.87189] - note: 'Thermo library: primaryThermoLibrary' - transport: - model: gas - geometry: linear - well-depth: 322.846 - diameter: 3.461 - dipole: 1.781 - rotational-relaxation: 1.0 - note: OneDMinN2 - note: N2 -- name: Ne - composition: {Ne: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 6000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] - note: 'Thermo library: primaryThermoLibrary' - transport: - model: gas - geometry: atom - well-depth: 148.6 - diameter: 3.758 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: Ne -- name: 2BF(1) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1008.11, 3000.0] - data: - - [3.90496, 0.0376613, 5.83018e-05, -8.6553e-08, 3.11968e-11, -2.04519e+04, - 13.4074] - - [5.7045, 0.0651379, -3.4089e-05, 8.60736e-09, -8.48922e-13, -2.25738e+04, - -4.01328] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF(1) -- name: 2BF_radical_0(2) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 993.32, 3000.0] - data: - - [3.76431, 0.0440585, 3.82022e-05, -6.92841e-08, 2.62859e-11, 4316.15, - 14.2819] - - [6.84107, 0.061358, -3.27548e-05, 8.42841e-09, -8.45848e-13, 2240.2, - -7.91383] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_0(2) -- name: 2BF_peroxyl_0(3) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 377.58, 3000.0] - data: - - [2.6501, 0.149705, -6.65416e-04, 1.73271e-06, -1.56018e-09, -1.41115e+04, - 17.5631] - - [0.0446138, 0.0865149, -5.37043e-05, 1.58421e-08, -1.79207e-12, -1.32676e+04, - 36.1658] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 565.519 - diameter: 7.733 - note: Epsilon & sigma estimated with Tc=734.44 K, Pc=23.07 bar (from - Joback method) - note: 2BF_peroxyl_0(3) -- name: 2BF_radical_1(4) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1168.56, 3000.0] - data: - - [3.96059, 0.0453369, 2.23246e-05, -4.41223e-08, 1.51265e-11, 2865.55, - 13.98] - - [12.6148, 0.0479503, -2.24101e-05, 5.00658e-09, -4.34672e-13, -1358.06, - -38.5373] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_1(4) -- name: 2BF_peroxyl_1(5) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1510.64, 3000.0] - data: - - [3.54086, 0.0801163, -4.71942e-05, 1.1668e-08, -7.1851e-13, -1.69306e+04, - 16.0338] - - [28.1431, 0.029054, -1.0474e-05, 1.63348e-09, -7.9062e-14, -2.59704e+04, - -118.125] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 568.079 - diameter: 7.765 - note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from - Joback method) - note: 2BF_peroxyl_1(5) -- name: 2BF_radical_2(6) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1103.56, 3000.0] - data: - - [3.85377, 0.0462583, 2.50925e-05, -5.005e-08, 1.78835e-11, 3540.55, - 14.9892] - - [10.1987, 0.0538551, -2.68185e-05, 6.43151e-09, -6.02857e-13, 277.152, - -24.6875] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_2(6) -- name: 2BF_peroxyl_2(7) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 389.32, 3000.0] - data: - - [3.09608, 0.0920506, -1.61511e-04, 3.37721e-07, -2.96316e-10, -1.64643e+04, - 16.8378] - - [1.76811, 0.0849098, -5.3919e-05, 1.6357e-08, -1.90172e-12, -1.62034e+04, - 24.0148] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 568.079 - diameter: 7.765 - note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from - Joback method) - note: 2BF_peroxyl_2(7) -- name: 2BF_radical_3(8) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 902.46, 3000.0] - data: - - [3.75592, 0.0383403, 6.055e-05, -9.91582e-08, 3.93984e-11, -4265.46, - 14.4493] - - [4.00008, 0.0672498, -3.73508e-05, 9.98813e-09, -1.03859e-12, -5530.85, - 6.52983] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_3(8) -- name: 2BF_peroxyl_3(9) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 386.56, 3000.0] - data: - - [3.10992, 0.091946, -1.82184e-04, 4.20009e-07, -3.81631e-10, -1.51936e+04, - 15.5918] - - [0.98, 0.0865417, -5.47219e-05, 1.65303e-08, -1.91478e-12, -1.48238e+04, - 26.4952] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 568.079 - diameter: 7.765 - note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from - Joback method) - note: 2BF_peroxyl_3(9) -- name: C8H11O(10) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1043.84, 3000.0] - data: - - [3.88756, 0.039983, 4.30535e-05, -6.8849e-08, 2.4631e-11, 1.39474e+04, - 14.1207] - - [7.35208, 0.0588699, -3.03055e-05, 7.52131e-09, -7.29411e-13, 1.14719e+04, - -11.1355] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_4(10) -- name: C8H11O3(11) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 393.24, 3000.0] - data: - - [2.91218, 0.113589, -3.25355e-04, 7.4825e-07, -6.38926e-10, -1.2755e+04, - 16.8069] - - [1.76073, 0.08363, -5.21181e-05, 1.55376e-08, -1.77993e-12, -1.23422e+04, - 25.384] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 570.133 - diameter: 7.717 - note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from - Joback method) - note: 2BF_peroxyl_4(11) -- name: C8H11O(12) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 393.64, 3000.0] - data: - - [3.25593, 0.0798923, -2.24018e-04, 5.97901e-07, -5.53339e-10, 1.37433e+04, - 15.037] - - [-0.86343, 0.0776301, -4.72707e-05, 1.38256e-08, -1.55956e-12, 1.44095e+04, - 35.4119] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_5(12) -- name: C8H11O3(13) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 384.69, 3000.0] - data: - - [2.93521, 0.1124, -3.30529e-04, 7.92494e-07, -6.99163e-10, -1.24528e+04, - 16.53] - - [1.32006, 0.0852985, -5.36961e-05, 1.61254e-08, -1.85712e-12, -1.20037e+04, - 27.0007] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 570.133 - diameter: 7.717 - note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from - Joback method) - note: 2BF_peroxyl_5(13) -- name: C8H11O(14) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1033.9, 3000.0] - data: - - [3.86146, 0.0405851, 4.23661e-05, -6.90037e-08, 2.49309e-11, 1.37653e+04, - 14.0723] - - [7.11559, 0.059529, -3.08681e-05, 7.71855e-09, -7.54051e-13, 1.1407e+04, - -9.88611] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 486.501 - diameter: 6.869 - note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from - Joback method) - note: 2BF_radical_6(14) -- name: C8H11O3(15) - composition: {C: 8, H: 11, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 393.93, 3000.0] - data: - - [2.89304, 0.114317, -3.06103e-04, 6.70796e-07, -5.60334e-10, -1.28397e+04, - 16.5658] - - [2.59759, 0.0824234, -5.17904e-05, 1.55521e-08, -1.79237e-12, -1.25456e+04, - 21.1523] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 570.133 - diameter: 7.717 - note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from - Joback method) - note: 2BF_peroxyl_6(15) -- name: O2(16) - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 605.77, 3000.0] - data: - - [3.50744, -4.44117e-04, 1.46095e-06, 1.61537e-09, -2.32265e-12, -1232.88, - 4.72185] - - [2.87463, 2.17913e-03, -1.18345e-06, 2.87241e-10, -2.53743e-14, -1127.68, - 7.69314] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: linear - well-depth: 106.7 - diameter: 3.467 - note: PrimaryTransportLibrary - note: O2(16) -- name: hydroperoxyl(17) - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 890.74, 3000.0] - data: - - [4.02887, -1.75807e-03, 1.08796e-05, -1.13928e-08, 3.90654e-12, 23.6689, - 4.69305] - - [3.0658, 4.2861e-03, -2.19419e-06, 5.59192e-10, -5.61623e-14, 127.028, - 8.84499] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 107.4 - diameter: 3.458 - rotational-relaxation: 1.0 - note: NOx2018 - note: hydroperoxyl(17) -- name: OH(18) - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1145.76, 5000.0] - data: - - [3.51456839, 2.92734266e-05, -5.32150589e-07, 1.0194752e-09, -3.85939401e-13, - 3414.25418, 2.10434756] - - [3.07193724, 6.04019842e-04, -1.39805946e-08, -2.13440809e-11, 2.48061363e-15, - 3579.38792, 4.5780147] - note: 'Thermo library: primaryThermoLibrary' - transport: - model: gas - geometry: linear - well-depth: 80.0 - diameter: 2.75 - note: NOx2018 - note: OH(18) -- name: H_rad(19) - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1363.47, 3000.0] - data: - - [2.5, -1.5266e-15, 6.3226e-18, -7.59355e-21, 2.67359e-24, 2.54726e+04, - -0.461279] - - [2.5, -1.01797e-13, 8.3758e-17, -2.93808e-20, 3.72101e-24, 2.54726e+04, - -0.461279] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: atom - well-depth: 145.0 - diameter: 2.05 - note: NOx2018 - note: H_rad(19) -- name: PB8(20) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1165.1, 3000.0] - data: - - [3.4616, 0.0630024, -1.00978e-05, -1.82735e-08, 7.88527e-12, -1.06424e+04, - 13.6226] - - [11.035, 0.0569675, -2.80338e-05, 6.69814e-09, -6.29114e-13, -1.37623e+04, - -29.8877] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 476.75 - diameter: 7.0 - note: Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from - Joback method) - note: PB8(20) -- name: PB9(21) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1070.71, 3000.0] - data: - - [3.87624, 0.0443522, 4.3709e-05, -6.96797e-08, 2.44172e-11, -4718.42, - 14.0047] - - [7.94468, 0.0638405, -3.21874e-05, 7.83327e-09, -7.45959e-13, -7577.96, - -15.1862] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 476.75 - diameter: 7.0 - note: Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from - Joback method) - note: PB9(21) -- name: PB10(22) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1017.57, 3000.0] - data: - - [3.77383, 0.0450342, 4.54907e-05, -7.49943e-08, 2.73338e-11, -5277.05, - 14.1852] - - [6.09666, 0.0679147, -3.54251e-05, 8.93323e-09, -8.81078e-13, -7407.1, - -5.2051] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 485.602 - diameter: 7.087 - note: Epsilon & sigma estimated with Tc=630.65 K, Pc=25.74 bar (from - Joback method) - note: PB10(22) -- name: H2(23) - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 623.74, 3000.0] - data: - - [3.49864, 7.97066e-05, -2.54524e-07, 3.55708e-11, 2.69043e-13, -1061.4, - -4.27706] - - [3.68937, -7.80622e-04, 9.41893e-07, -3.1058e-10, 3.39829e-14, -1092.25, - -5.16378] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: linear - well-depth: 59.7 - diameter: 2.833 - note: PrimaryTransportLibrary - note: H2(23) -- name: O(26) - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 4879.8, 5000.0] - data: - - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, - 2.92302441e+04, 5.12616427] - - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, - 2.74791187e+04, -6.32199355] - note: 'Thermo library: primaryThermoLibrary' - transport: - model: gas - geometry: atom - well-depth: 80.0 - diameter: 2.75 - note: NOx2018 - note: O(26) -- name: H2O(27) - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1130.25, 5000.0] - data: - - [4.05763677, -7.87946473e-04, 2.90880969e-06, -1.47523008e-09, 2.12859005e-13, - -3.02815867e+04, -0.311367464] - - [2.84324402, 2.75109591e-03, -7.81037318e-07, 1.07244983e-10, -5.79403178e-15, - -2.99586099e+04, 5.91045648] - note: 'Thermo library: primaryThermoLibrary' - transport: - model: gas - geometry: nonlinear - well-depth: 809.102 - diameter: 2.641 - polarizability: 1.76 - rotational-relaxation: 4.0 - note: PrimaryTransportLibrary - note: H2O(27) -- name: H2O2(28) - composition: {H: 2, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 507.22, 3000.0] - data: - - [3.99087, 5.58638e-04, 2.05158e-05, -3.76944e-08, 2.23204e-11, -1.8043e+04, - 4.57614] - - [3.38037, 7.10001e-03, -3.93604e-06, 1.15634e-09, -1.36891e-13, -1.80033e+04, - 6.88803] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 289.3 - diameter: 4.196 - note: PrimaryTransportLibrary - note: H2O2(28) -- name: R1_44(40) - composition: {C: 1, H: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 697.62, 5000.0] - data: - - [3.96043195, 5.92928228e-04, 8.78579669e-06, -9.88036521e-09, 3.63237415e-12, - 1.64218817e+04, 0.339862211] - - [3.09511278, 5.55429681e-03, -1.88158726e-06, 3.13334675e-10, -2.0519488e-14, - 1.65426189e+04, 4.20297391] - note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' - transport: - model: gas - geometry: nonlinear - well-depth: 144.0 - diameter: 3.8 - note: NOx2018 - note: R1_44(40) -- name: P1_44(41) - composition: {C: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1084.12, 5000.0] - data: - - [4.20541463, -5.35556659e-03, 2.51123028e-05, -2.13762551e-08, 5.97522768e-12, - -1.01619433e+04, -0.921277081] - - [0.908269242, 0.01145408, -4.571735e-06, 8.29190911e-10, -5.66314272e-14, - -9719.97598, 13.9930745] - note: 'Thermo library: primaryThermoLibrary' - transport: - model: gas - geometry: nonlinear - well-depth: 141.4 - diameter: 3.746 - polarizability: 2.6 - rotational-relaxation: 13.0 - note: NOx2018 - note: P1_44(41) -- name: P3-2(60) - composition: {C: 4, H: 4, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 6000.0] - data: - - [0.847469, 0.0131774, 5.99736e-05, -9.71563e-08, 4.22734e-11, -5367.85, - 21.4945] - - [9.38935, 0.0140291, -5.07755e-06, 8.24137e-10, -4.9532e-14, -8682.42, - -27.9163] - note: 'Thermo library: CurranPentane' - transport: - model: gas - geometry: nonlinear - well-depth: 415.48 - diameter: 5.633 - note: Epsilon & sigma estimated with Tc=539.58 K, Pc=43.86 bar (from - Joback method) - note: P3-2(60) -- name: CH2CHO(73) - composition: {C: 2, H: 3, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 956.37, 5000.0] - data: - - [3.51486709, 4.49290877e-03, 2.70701043e-05, -3.72717367e-08, 1.43008535e-11, - 808.796122, 8.86080936] - - [6.48044351, 7.73042681e-03, -2.53955879e-06, 4.69263847e-10, -3.50507282e-14, - -473.736868, -9.05372685] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 - note: NOx2018 - note: CH2CHO(73) -- name: CH2CHCHO(84) - composition: {C: 3, H: 4, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1025.08, 5000.0] - data: - - [2.94493878, 0.0175279708, 8.67185298e-06, -2.09295145e-08, 8.38205841e-12, - -9500.47058, 10.6674828] - - [7.26657113, 0.0139912594, -5.6542798e-06, 1.07053308e-09, -7.65806678e-14, - -1.10866549e+04, -13.7042087] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 377.211 - diameter: 5.142 - note: Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from - Joback method) - note: CH2CHCHO(84) -- name: CH2O(86) - composition: {C: 1, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1070.44, 5000.0] - data: - - [4.12927626, -4.08399272e-03, 2.03228647e-05, -1.8352338e-08, 5.37972022e-12, - -1.44294639e+04, 3.22419098] - - [2.21173406, 7.94264082e-03, -3.3419215e-06, 6.28469298e-10, -4.40429721e-14, - -1.42974498e+04, 11.3048439] - note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' - transport: - model: gas - geometry: nonlinear - well-depth: 498.0 - diameter: 3.59 - rotational-relaxation: 2.0 - note: NOx2018 - note: CH2O(86) -- name: hcch(101) - composition: {C: 2, H: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 962.8, 5000.0] - data: - - [3.11332852, 6.02047394e-03, 5.3307188e-06, -1.10298849e-08, 4.62884091e-12, - 2.62179841e+04, 4.37935015] - - [5.02074597, 4.22475769e-03, -1.42003334e-06, 2.56112731e-10, -1.84551193e-14, - 2.55666321e+04, -6.22570892] - note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' - transport: - model: gas - geometry: linear - well-depth: 209.0 - diameter: 4.1 - rotational-relaxation: 2.5 - note: NOx2018 - note: hcch(101) -- name: C2H4(103) - composition: {C: 2, H: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 979.34, 5000.0] - data: - - [3.97473969, -4.75872855e-03, 4.16794056e-05, -4.51406211e-08, 1.54230735e-11, - 4915.40645, 3.62422416] - - [3.55651733, 0.0110628981, -4.17027865e-06, 7.85607582e-10, -5.70078126e-14, - 4320.50194, 2.17769407] - note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' - transport: - model: gas - geometry: nonlinear - well-depth: 280.8 - diameter: 3.971 - rotational-relaxation: 1.5 - note: NOx2018 - note: C2H4(103) -- name: CH3CO(104) - composition: {C: 2, H: 3, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1011.57, 5000.0] - data: - - [3.63678365, 4.50837192e-03, 1.80297416e-05, -2.25973085e-08, 7.88638441e-12, - -2544.95171, 9.39480956] - - [4.39397985, 0.0104824038, -4.12729249e-06, 7.69401606e-10, -5.45062977e-14, - -3156.98524, 3.46508801] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 - note: NOx2018 - note: CH3CO(104) -- name: CH2CO(107) - composition: {C: 2, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 954.86, 5000.0] - data: - - [3.48302322, 8.3298395e-03, 5.93439418e-06, -1.33942363e-08, 5.73146242e-12, - -7313.53185, 6.51896559] - - [5.88243931, 5.80175442e-03, -1.91267461e-06, 3.35921095e-10, -2.37401055e-14, - -8114.72342, -6.74192146] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 - note: NOx2018 - note: CH2CO(107) -- name: CO(108) - composition: {C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 773.46, 3000.0] - data: - - [3.50436, -2.19687e-04, 2.86273e-07, 1.45777e-09, -1.10934e-12, -1.4418e+04, - 3.82627] - - [2.99533, 1.2326e-03, -2.41456e-07, -6.00794e-11, 1.88822e-14, -1.4304e+04, - 6.37948] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: linear - well-depth: 91.7 - diameter: 3.69 - polarizability: 1.76 - rotational-relaxation: 4.0 - note: PrimaryTransportLibrary - note: CO(108) -- name: CH3O2(122) - composition: {C: 1, H: 3, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 485.87, 3000.0] - data: - - [3.97777, 1.26632e-03, 3.91236e-05, -6.38653e-08, 3.38549e-11, -419.2, - 8.00122] - - [2.07794, 0.0169081, -9.17003e-06, 2.40375e-09, -2.45819e-13, -234.6, - 15.7953] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 417.0 - diameter: 3.69 - dipole: 1.7 - rotational-relaxation: 2.0 - note: NOx2018 - note: CH3O2(122) -- name: C2H5(127) - composition: {C: 2, H: 5} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1006.87, 5000.0] - data: - - [3.68745369, 3.06903643e-03, 2.55868181e-05, -2.94070149e-08, 9.94048817e-12, - 1.31153653e+04, 6.96689045] - - [3.5378594, 0.0137310801, -5.2955984e-06, 9.71471553e-10, -6.80280131e-14, - 1.26351582e+04, 5.15538265] - note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' - transport: - model: gas - geometry: nonlinear - well-depth: 252.3 - diameter: 4.302 - rotational-relaxation: 1.5 - note: NOx2018 - note: C2H5(127) -- name: C2H5O2(128) - composition: {C: 2, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1009.29, 5000.0] - data: - - [2.88895036, 0.0185231843, 1.04545896e-05, -2.3520395e-08, 9.42795251e-12, - -4266.35662, 15.0608494] - - [7.15145375, 0.0156282147, -6.04673667e-06, 1.12072539e-09, -7.93644919e-14, - -5839.74985, -9.07472578] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 395.0 - diameter: 4.037 - dipole: 1.3 - rotational-relaxation: 1.0 - note: NOx2018 - note: C2H5O2(128) -- name: CHCHO(145) - composition: {C: 2, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 969.35, 5000.0] - data: - - [3.32152972, 9.95618464e-03, 8.23604256e-06, -1.9300187e-08, 8.37532054e-12, - 1.81505831e+04, 9.47653313] - - [7.7385777, 3.93436297e-03, -1.33191249e-06, 2.69037465e-10, -2.15564636e-14, - 1.67208307e+04, -14.6534127] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 436.0 - diameter: 3.97 - rotational-relaxation: 2.0 - note: NOx2018 - note: CHCHO(145) -- name: C3H3(149) - composition: {C: 3, H: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 537.53, 3000.0] - data: - - [3.94764, 3.19149e-03, 5.64828e-05, -1.18956e-07, 7.50654e-11, 4.10223e+04, - 5.4829] - - [3.91782, 0.0150707, -9.19614e-06, 2.84527e-09, -3.46567e-13, 4.08571e+04, - 4.04168] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 252.0 - diameter: 4.76 - rotational-relaxation: 1.0 - note: GRI-Mech - note: C3H3(149) -- name: NC3H7(175) - composition: {C: 3, H: 7} - thermo: - model: NASA7 - temperature-ranges: [10.0, 884.51, 3000.0] - data: - - [3.88543, 0.011543, 2.92989e-05, -3.97022e-08, 1.46868e-11, 1.03806e+04, - 8.66992] - - [1.27653, 0.0308464, -1.61647e-05, 4.15729e-09, -4.2115e-13, 1.05485e+04, - 19.2765] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 266.801 - diameter: 4.982 - rotational-relaxation: 1.0 - note: GRI-Mech - note: NC3H7(175) -- name: IC3H7(176) - composition: {C: 3, H: 7} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1029.98, 5000.0] - data: - - [3.23518579, 0.011101601, 2.80213867e-05, -3.59458757e-08, 1.23657295e-11, - 9053.75554, 11.9813575] - - [4.36582811, 0.0214399422, -8.48558174e-06, 1.56801566e-09, -1.09812925e-13, - 8039.56499, 2.70055246] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 266.801 - diameter: 4.982 - rotational-relaxation: 1.0 - note: GRI-Mech - note: IC3H7(176) -- name: C3H6(177) - composition: {C: 3, H: 6} - thermo: - model: NASA7 - temperature-ranges: [10.0, 535.91, 3000.0] - data: - - [4.01917, -1.64489e-03, 7.34043e-05, -1.07739e-07, 5.18992e-11, 955.155, - 6.98837] - - [-0.301518, 0.0306041, -1.68588e-05, 4.54589e-09, -4.80696e-13, 1418.26, - 25.138] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 266.801 - diameter: 4.982 - rotational-relaxation: 1.0 - note: GRI-Mech - note: C3H6(177) -- name: NC3H7O2(178) - composition: {C: 3, H: 7, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 401.32, 3000.0] - data: - - [3.47381, 0.0578817, -2.38343e-04, 6.11233e-07, -5.31602e-10, -8196.22, - 11.9037] - - [1.247, 0.0402143, -2.33129e-05, 6.51511e-09, -7.05963e-13, -7696.49, - 24.6131] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 420.255 - diameter: 6.025 - note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from - Joback method) - note: NC3H7O2(178) -- name: NC3H7O2H(179) - composition: {C: 3, H: 8, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1639.51, 5000.0] - data: - - [1.72478365, 0.0452897849, -2.97046063e-05, 1.00459882e-08, -1.39808638e-12, - -2.40744618e+04, 20.2774842] - - [11.0853986, 0.0224521706, -8.810281e-06, 1.54981314e-09, -1.02549389e-13, - -2.71438232e+04, -29.5099268] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 420.255 - diameter: 6.025 - note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from - Joback method) - note: NC3H7O2H(179) -- name: IC3H7O2(180) - composition: {C: 3, H: 7, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1582.75, 5000.0] - data: - - [1.95850853, 0.0414289169, -2.7443671e-05, 9.49419018e-09, -1.36273338e-12, - -9431.92011, 18.3291848] - - [9.88460391, 0.0213977555, -8.45982365e-06, 1.49806067e-09, -9.97237175e-14, - -1.19409304e+04, -23.5490353] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 422.794 - diameter: 6.057 - note: Epsilon & sigma estimated with Tc=549.08 K, Pc=35.9 bar (from - Joback method) - note: IC3H7O2(180) -- name: C4H5-N(188) - composition: {C: 4, H: 5} - thermo: - model: NASA7 - temperature-ranges: [100.0, 937.72, 5000.0] - data: - - [2.64256537, 0.0163335672, 3.86229728e-05, -6.71383146e-08, 2.83605805e-11, - 4.17296359e+04, 13.2819832] - - [12.9704389, 6.69132397e-03, -1.00073711e-06, 1.67609542e-10, -1.71443095e-14, - 3.82796987e+04, -43.9473732] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 357.002 - diameter: 5.18 - rotational-relaxation: 1.0 - note: GRI-Mech - note: C4H5-N(188) -- name: C3H6OOH1-3(195) - composition: {C: 3, H: 7, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1415.64, 5000.0] - data: - - [1.73075086, 0.0457840786, -3.51688619e-05, 1.42447708e-08, -2.3609148e-12, - 1161.00655, 22.4745594] - - [10.8293597, 0.0200751659, -7.92782117e-06, 1.41611468e-09, -9.53843899e-14, - -1415.05516, -24.5834464] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 420.255 - diameter: 6.025 - note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from - Joback method) - note: C3H6OOH1-3(195) -- name: NC3H7O(261) - composition: {C: 3, H: 7, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1050.44, 5000.0] - data: - - [2.48999716, 0.0272741545, 1.66470967e-06, -1.66153737e-08, 7.01483197e-12, - -6000.75684, 15.8164073] - - [7.46142019, 0.0213307621, -8.39406434e-06, 1.53868961e-09, -1.07023858e-13, - -7761.72227, -11.8230959] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 402.352 - diameter: 5.826 - note: Epsilon & sigma estimated with Tc=522.54 K, Pc=38.39 bar (from - Joback method) - note: NC3H7O(261) -- name: PC4H9(264) - composition: {C: 4, H: 9} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1050.57, 5000.0] - data: - - [2.25388213, 0.0316763377, 2.89995493e-06, -1.98048963e-08, 8.20503682e-12, - 7652.64289, 17.2724543] - - [7.59590694, 0.0260842163, -1.01718546e-05, 1.8518897e-09, -1.28169377e-13, - 5716.37206, -12.6365678] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 357.002 - diameter: 5.176 - rotational-relaxation: 1.0 - note: GRI-Mech - note: PC4H9(264) -- name: C4H8-1(270) - composition: {C: 4, H: 8} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1007.28, 5000.0] - data: - - [2.58773856, 0.0232776837, 1.93416352e-05, -3.55501549e-08, 1.36908232e-11, - -1918.72967, 14.5750278] - - [7.20513157, 0.0236362247, -9.0315393e-06, 1.65393585e-09, -1.16020021e-13, - -3797.32241, -12.4423997] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 357.002 - diameter: 5.176 - rotational-relaxation: 1.0 - note: GRI-Mech - note: C4H8-1(270) -- name: CdCCdCCJdO(406) - composition: {C: 5, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1399.0, 5000.0] - data: - - [-0.218492, 0.05921, -5.89241e-05, 2.97412e-08, -5.85245e-12, 1.20601e+04, - 25.5969] - - [15.3178, 0.0127353, -4.35883e-06, 6.76913e-10, -3.92771e-14, 7605.83, - -54.36] - note: 'Thermo library: CurranPentane' - transport: - model: gas - geometry: nonlinear - well-depth: 423.356 - diameter: 5.638 - note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from - Joback method) - note: CdCCdCCJdO(406) -- name: c-C4H5(852) - composition: {C: 4, H: 5} - thermo: - model: NASA7 - temperature-ranges: [298.0, 1000.0, 3000.0] - data: - - [-2.63976, 0.0415492, -2.1921e-05, -4.6559e-09, 6.13489e-12, 3.53738e+04, - 35.7018] - - [6.74672, 0.017283, -6.51686e-06, 9.89176e-10, -3.46049e-14, 3.28084e+04, - -12.9129] - note: 'Thermo library: JetSurF2.0' - transport: - model: gas - geometry: nonlinear - well-depth: 381.31 - diameter: 5.503 - note: Epsilon & sigma estimated with Tc=495.21 K, Pc=43.17 bar (from - Joback method) - note: c-C4H5(852) -- name: cC6H8-13(1049) - composition: {C: 6, H: 8} - thermo: - model: NASA7 - temperature-ranges: [298.0, 1374.0, 5000.0] - data: - - [-9.28596, 0.0790151, -5.35608e-05, 1.65155e-08, -1.81087e-12, 1.03775e+04, - 64.4512] - - [18.0508, 0.0197853, -7.09477e-06, 1.1369e-09, -6.74331e-14, 544.318, - -83.8058] - note: 'Thermo library: JetSurF2.0' - transport: - model: gas - geometry: nonlinear - well-depth: 437.763 - diameter: 6.135 - note: Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from - Joback method) - note: cC6H8-13(1049) -- name: C6H8(1196) - composition: {C: 6, H: 8} - thermo: - model: NASA7 - temperature-ranges: [100.0, 941.21, 5000.0] - data: - - [1.3843356, 0.0414404627, 1.94312828e-05, -6.16723579e-08, 2.86519359e-11, - 1.76317437e+04, 19.3255527] - - [16.9617903, 0.0157224789, -4.10136391e-06, 6.95779347e-10, -5.2655742e-14, - 1.290624e+04, -64.4087581] - note: |- - Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + - group(Cds-CdsHH) + group(Cds-CdsHH) - transport: - model: gas - geometry: nonlinear - well-depth: 396.052 - diameter: 5.514 - note: Epsilon & sigma estimated with Tc=514.35 K, Pc=44.56 bar (from - Joback method) - note: C6H8(1196) -- name: C8H12O(1300) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 990.99, 5000.0] - data: - - [-0.784598494, 0.0899723716, -4.86862666e-05, -6.58423604e-09, 1.05030113e-11, - 1.92130216e+04, 36.1181216] - - [21.555854, 0.0327090561, -1.1825749e-05, 2.13096173e-09, -1.49865676e-13, - 1.31691636e+04, -79.6130474] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + - group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) - transport: - model: gas - geometry: nonlinear - well-depth: 506.119 - diameter: 7.114 - note: Epsilon & sigma estimated with Tc=657.30 K, Pc=26.52 bar (from - Joback method) - note: CCCC[C]=CC=C[O](1300) -- name: C6H7O(1325) - composition: {C: 6, H: 7, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 501.09, 3000.0] - data: - - [3.89588, 6.51104e-03, 1.74717e-04, -3.51549e-07, 2.20617e-10, 1.12072e+04, - 13.151] - - [0.246218, 0.0562825, -3.60518e-05, 1.10582e-08, -1.29971e-12, 1.13139e+04, - 25.6513] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 454.209 - diameter: 6.248 - note: Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from - Joback method) - note: '[CH2]CC1=CC=CO1(1325)' -- name: C5H5O(1326) - composition: {C: 5, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 563.02, 3000.0] - data: - - [4.1537, -0.0147656, 2.19245e-04, -3.93122e-07, 2.25597e-10, 6062.27, - 10.4373] - - [0.720469, 0.043979, -2.87874e-05, 8.94419e-09, -1.05631e-12, 5904.39, - 20.1931] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 437.704 - diameter: 5.935 - note: Epsilon & sigma estimated with Tc=568.45 K, Pc=39.51 bar (from - Joback method) - note: '[CH2]C1=CC=CO1(1326)' -- name: C8H12O(1331) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1422.52, 5000.0] - data: - - [0.235480234, 0.0731979676, -3.27701373e-05, 3.12442554e-09, 9.9452214e-13, - 3.19776378e+04, 42.566695] - - [14.2540093, 0.0471711088, -1.9447133e-05, 3.49863507e-09, -2.34333238e-13, - 2.66343354e+04, -34.7677453] - note: |- - Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- - CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 399.3 - diameter: 5.949 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: CCCCC1=CC[C-]=[O+]1(1331) -- name: C8H12O(1334) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 401.31, 3000.0] - data: - - [3.25224, 0.0794415, -1.94696e-04, 5.2014e-07, -4.82219e-10, 1636.37, - 14.6291] - - [-1.47343, 0.0837098, -5.05432e-05, 1.46935e-08, -1.65032e-12, 2360.58, - 37.4104] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 485.116 - diameter: 6.774 - note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from - Joback method) - note: CCCCC1=CC1C=O(1334) -- name: C8H13O(1335) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 409.88, 3000.0] - data: - - [3.20802, 0.0828488, -1.93479e-04, 4.88833e-07, -4.3837e-10, -1.12694e+04, - 15.0563] - - [-1.1183, 0.0844412, -5.06222e-05, 1.46421e-08, -1.6386e-12, -1.05735e+04, - 36.2328] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 485.602 - diameter: 7.087 - note: Epsilon & sigma estimated with Tc=630.65 K, Pc=25.74 bar (from - Joback method) - note: CCCCC1=C[CH]CO1(1335) -- name: C8H12O(1339) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1320.02, 5000.0] - data: - - [0.339551623, 0.0834571683, -5.96621925e-05, 2.31180458e-08, -3.879505e-12, - -9230.44036, 32.6496377] - - [11.2443928, 0.0504125695, -2.21119376e-05, 4.15348552e-09, -2.87772937e-13, - -1.21093511e+04, -22.9875711] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- - CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) - transport: - model: gas - geometry: nonlinear - well-depth: 425.096 - diameter: 6.618 - note: Epsilon & sigma estimated with Tc=552.07 K, Pc=27.67 bar (from - Joback method) - note: CCCCC=CC=C=O(1339) -- name: C8H11O(1346) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 895.15, 5000.0] - data: - - [0.303323369, 0.0877096432, -8.17337675e-05, 4.73144803e-08, -1.22290897e-11, - 1.93741047e+04, 33.2826643] - - [7.94285193, 0.0535730329, -2.45325205e-05, 4.71462933e-09, -3.31967212e-13, - 1.80063674e+04, -2.72764226] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- - CdsCsH) + group(Cd-Cd(CCO)H) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(Cds_S) - transport: - model: gas - geometry: nonlinear - well-depth: 425.096 - diameter: 6.618 - note: Epsilon & sigma estimated with Tc=552.07 K, Pc=27.67 bar (from - Joback method) - note: CCCC[C]=CC=C=O(1346) -- name: C5H5O(1347) - composition: {C: 5, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 522.26, 3000.0] - data: - - [3.8243, 0.0142624, 9.58273e-05, -2.05043e-07, 1.28307e-10, 1.93336e+04, - 10.8506] - - [2.3081, 0.0413833, -2.66096e-05, 8.1072e-09, -9.43177e-13, 1.92805e+04, - 15.1556] - note: 'Thermo library: 2FFOH_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 423.356 - diameter: 5.638 - note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from - Joback method) - note: C=[C]C=CC=O(1347) -- name: C#CCCCC(1348) - composition: {C: 6, H: 10} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1478.25, 5000.0] - data: - - [1.09982062, 0.059789392, -4.16322406e-05, 1.54238226e-08, -2.3843909e-12, - 1.22341183e+04, 22.0311758] - - [11.7814129, 0.0308860023, -1.23035396e-05, 2.19703565e-09, -1.47487865e-13, - 9076.11045, -33.676312] - note: 'Thermo library: CH' - transport: - model: gas - geometry: nonlinear - well-depth: 386.657 - diameter: 5.806 - note: Epsilon & sigma estimated with Tc=502.15 K, Pc=37.27 bar (from - Joback method) - note: C#CCCCC(1348) -- name: C8H12O(1354) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 975.01, 5000.0] - data: - - [-0.826103499, 0.0918818042, -5.29078633e-05, -3.02809174e-09, 9.69478923e-12, - 1.45416014e+04, 35.389699] - - [21.1449863, 0.0333953997, -1.16226602e-05, 2.03727384e-09, -1.40988428e-13, - 8752.79032, -77.7669236] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + - group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) - transport: - model: gas - geometry: nonlinear - well-depth: 506.119 - diameter: 7.114 - note: Epsilon & sigma estimated with Tc=657.30 K, Pc=26.52 bar (from - Joback method) - note: CCCCC=C[C]=C[O](1354) -- name: C8H12O(1363) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1469.42, 5000.0] - data: - - [0.427798614, 0.0843755638, -5.80281007e-05, 2.01754396e-08, -2.98014217e-12, - -5529.13881, 31.3076131] - - [12.8539201, 0.05054977, -2.34984913e-05, 4.50963099e-09, -3.14847476e-13, - -9180.99093, -33.4237009] - note: |- - Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cd- - Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cdd-CdsCds) - transport: - model: gas - geometry: nonlinear - well-depth: 484.307 - diameter: 6.753 - note: Epsilon & sigma estimated with Tc=628.97 K, Pc=29.67 bar (from - Joback method) - note: CCCCC=C=CC=O(1363) -- name: C8H10O(1374) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 954.51, 3000.0] - data: - - [3.88655, 0.0345258, 5.89857e-05, -9.11122e-08, 3.4538e-11, -4800.35, - 13.4459] - - [5.33081, 0.0607871, -3.30644e-05, 8.64683e-09, -8.79868e-13, -6548.08, - -1.16544] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 487.37 - diameter: 6.661 - note: Epsilon & sigma estimated with Tc=632.95 K, Pc=31.11 bar (from - Joback method) - note: C=CCCC1=CC=CO1(1374) -- name: C8H10O(1397) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 978.89, 3000.0] - data: - - [3.81184, 0.0389082, 4.4101e-05, -7.39641e-08, 2.79506e-11, -5844.45, - 13.3112] - - [5.99719, 0.0592058, -3.17889e-05, 8.22197e-09, -8.28918e-13, -7672.62, - -4.33782] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 497.61 - diameter: 6.733 - note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from - Joback method) - note: CC=CCC1=CC=CO1(1397) -- name: C8H10O(1422) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 896.43, 3000.0] - data: - - [3.78183, 0.0353137, 6.06882e-05, -9.80531e-08, 3.90448e-11, -7156.51, - 12.1851] - - [3.8316, 0.0639914, -3.5656e-05, 9.56015e-09, -9.96266e-13, -8326.61, - 5.47374] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 497.61 - diameter: 6.733 - note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from - Joback method) - note: CCC=CC1=CC=CO1(1422) -- name: C7H8O(1423) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 491.0, 3000.0] - data: - - [3.90206, 6.14075e-03, 1.98698e-04, -3.90066e-07, 2.42028e-10, -1227.94, - 14.0542] - - [-1.35218, 0.0670738, -4.28363e-05, 1.30828e-08, -1.53089e-12, -930.494, - 33.4402] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 471.419 - diameter: 6.351 - note: Epsilon & sigma estimated with Tc=612.23 K, Pc=34.72 bar (from - Joback method) - note: C=CCC1=CC=CO1(1423) -- name: C8H11O(1433) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1004.9, 5000.0] - data: - - [0.558351028, 0.0589946994, 1.2037553e-05, -5.33514543e-08, 2.32945498e-11, - 4698.63167, 33.2886701] - - [15.4920813, 0.0382489831, -1.4759933e-05, 2.74850806e-09, -1.95936172e-13, - -256.638529, -48.5527905] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + - group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) - transport: - model: gas - geometry: nonlinear - well-depth: 489.834 - diameter: 6.904 - note: Epsilon & sigma estimated with Tc=636.15 K, Pc=28.08 bar (from - Joback method) - note: '[CH2]C(CC)C1=CC=CO1(1433)' -- name: C8H11O(1442) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 949.45, 5000.0] - data: - - [-0.28780917, 0.068004011, 2.80231925e-05, -9.59612594e-08, 4.46137006e-11, - 3557.82635, 22.9671953] - - [25.4920818, 0.0248143305, -7.09773834e-06, 1.27083618e-09, -9.73404916e-14, - -4286.18456, -115.596898] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + - group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) - transport: - model: gas - geometry: nonlinear - well-depth: 492.531 - diameter: 7.13 - note: Epsilon & sigma estimated with Tc=639.65 K, Pc=25.64 bar (from - Joback method) - note: CCC1CC12[CH]C=CO2(1442) -- name: C6H6O(1445) - composition: {C: 6, H: 6, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 544.58, 3000.0] - data: - - [3.93169, 3.99842e-03, 1.44338e-04, -2.55706e-07, 1.41873e-10, 144.451, - 10.6399] - - [-1.50358, 0.0570902, -3.81717e-05, 1.21239e-08, -1.46421e-12, 541.161, - 31.7658] - note: 'Thermo library: 2BF_xmr_2027_b_lib' - transport: - model: gas - geometry: nonlinear - well-depth: 455.261 - diameter: 6.038 - note: Epsilon & sigma estimated with Tc=591.25 K, Pc=39.01 bar (from - Joback method) - note: C=CC1=CC=CO1(1445) -- name: C8H12O(1531) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 963.28, 5000.0] - data: - - [-0.368290535, 0.0705751034, 2.07847427e-05, -8.59919803e-08, 4.00320001e-11, - 2.21399195e+04, 29.5496011] - - [24.9956374, 0.0274778788, -9.00312707e-06, 1.68544277e-09, -1.27651155e-13, - 1.43664373e+04, -106.852972] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + - group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1,2-Cyclopentadiene) - transport: - model: gas - geometry: nonlinear - well-depth: 478.918 - diameter: 6.816 - note: Epsilon & sigma estimated with Tc=621.97 K, Pc=28.54 bar (from - Joback method) - note: CCCCC1C=C=CO1(1531) -- name: C8H13O(1572) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 440.29, 3000.0] - data: - - [2.82771, 0.117338, -3.2983e-04, 6.64213e-07, -4.95918e-10, 2351.35, - 15.5104] - - [2.69908, 0.076003, -4.42056e-05, 1.24843e-08, -1.37151e-12, 2774.66, - 20.704] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 471.429 - diameter: 6.729 - note: Epsilon & sigma estimated with Tc=612.25 K, Pc=29.19 bar (from - Joback method) - note: '[CH]=CCC(=O)CCCC(1572)' -- name: C8H13O(1583) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 2140.73, 5000.0] - data: - - [-0.21817785, 0.0840211383, -5.05102626e-05, 1.38973297e-08, -1.49524313e-12, - 4786.40775, 36.5465069] - - [27.8130916, 0.0316431963, -1.38086318e-05, 2.46749958e-09, -1.60414671e-13, - -7214.85899, -120.02359] - note: |- - Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + - group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(Cds_S) - transport: - model: gas - geometry: nonlinear - well-depth: 473.238 - diameter: 6.789 - note: Epsilon & sigma estimated with Tc=614.59 K, Pc=28.54 bar (from - Joback method) - note: CCCC[C]=CCC=O(1583) -- name: C5H5O3(1619) - composition: {C: 5, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [10.0, 974.5, 3000.0] - data: - - [3.95233, 0.0266522, 3.22401e-05, -5.5974e-08, 2.16969e-11, -3237.89, - 13.7542] - - [7.38045, 0.0366825, -2.0297e-05, 5.34622e-09, -5.44941e-13, -5050.44, - -8.56773] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 517.905 - diameter: 6.8 - note: Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from - Joback method) - note: '[O]OCC1=CC=CO1(1619)' -- name: C5H5O3(1620) - composition: {C: 5, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 949.62, 5000.0] - data: - - [1.7116119, 0.0299925757, 5.161812e-05, -9.48192299e-08, 4.00178857e-11, - 5080.6245, 25.8475654] - - [17.6912513, 0.013827966, -3.63670843e-06, 6.88067195e-10, -5.71247105e-14, - -260.350115, -62.5609573] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- - CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 509.144 - diameter: 6.673 - note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from - Joback method) - note: C=C1OC=CC1O[O](1620) -- name: C5H5O3(1621) - composition: {C: 5, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 937.73, 5000.0] - data: - - [1.20568531, 0.0402882832, 3.46268034e-05, -8.62296792e-08, 3.92947233e-11, - -3200.74229, 21.7975903] - - [21.17567, 8.81736399e-03, -9.52362977e-07, 1.48630408e-10, -1.88249065e-14, - -9307.65, -85.8542975] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + - group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 509.144 - diameter: 6.673 - note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from - Joback method) - note: C=C1C=CC(O[O])O1(1621) -- name: C5H6O3(1629) - composition: {C: 5, H: 6, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 956.35, 5000.0] - data: - - [1.42652246, 0.0338261154, 5.55232586e-05, -1.03168112e-07, 4.34055219e-11, - -1.31889108e+04, 26.1122158] - - [19.5349878, 0.0150499594, -4.37306219e-06, 8.68296079e-10, -7.22131085e-14, - -1.92574708e+04, -74.0617424] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- - CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 509.144 - diameter: 6.673 - note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from - Joback method) - note: C=C1OC=CC1OO(1629) -- name: C5H6O3(1630) - composition: {C: 5, H: 6, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 945.27, 5000.0] - data: - - [0.919985299, 0.0441327157, 3.84736671e-05, -9.44677564e-08, 4.26165508e-11, - -2.14702528e+04, 22.0642131] - - [23.0063358, 0.0100607947, -1.70075524e-06, 3.31647183e-10, -3.41410663e-14, - -2.82990345e+04, -97.2810423] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + - group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 509.144 - diameter: 6.673 - note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from - Joback method) - note: C=C1C=CC(OO)O1(1630) -- name: C5H5O2(1649) - composition: {C: 5, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1242.99, 5000.0] - data: - - [1.8841372, 0.0395975597, -1.21515566e-05, -6.19333848e-09, 3.2972396e-12, - 444.228742, 18.8360666] - - [10.4937156, 0.0254459461, -1.14309696e-05, 2.19322904e-09, -1.54048558e-13, - -2743.18389, -28.7849137] - note: 'Thermo library: 2FFOH_thermo + radical(CCOJ)' - transport: - model: gas - geometry: nonlinear - well-depth: 492.651 - diameter: 6.482 - note: Epsilon & sigma estimated with Tc=639.81 K, Pc=34.12 bar (from - Joback method) - note: C=C1C=CC([O])O1(1649) -- name: C5H5O3(1665) - composition: {C: 5, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 937.89, 5000.0] - data: - - [0.840782107, 0.0506886967, 9.34544494e-06, -6.15622548e-08, 3.08455656e-11, - 2461.89003, 22.6384837] - - [21.4893936, 0.0101086352, -1.69673273e-06, 2.68628116e-10, -2.50847069e-14, - -3499.76209, -86.7887619] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + - group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) - transport: - model: gas - geometry: nonlinear - well-depth: 509.144 - diameter: 6.673 - note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from - Joback method) - note: C=C1[C]=CC(OO)O1(1665) -- name: C8H11O(1730) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 2182.68, 5000.0] - data: - - [0.145861904, 0.0754259246, -4.30122973e-05, 1.14899299e-08, -1.20809445e-12, - 2.12062701e+04, 31.1324035] - - [24.5289058, 0.0307419771, -1.23046593e-05, 2.11088159e-09, -1.33851769e-13, - 1.0562039e+04, -105.534313] - note: 'Thermo library: 2BF_thermo_wo_rotors + radical(CC(C)CJ=O)' - transport: - model: gas - geometry: nonlinear - well-depth: 485.116 - diameter: 6.774 - note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from - Joback method) - note: CCCCC1=CC1[C]=O(1730) -- name: C8H12O(1732) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1103.25, 5000.0] - data: - - [-0.114435612, 0.0770239176, -2.86175362e-05, -1.07662065e-08, 7.59766728e-12, - 3.05574271e+04, 43.8668132] - - [15.698471, 0.0445439843, -1.82467053e-05, 3.38515015e-09, -2.35909903e-13, - 2.55558581e+04, -40.829633] - note: |- - Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + - group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopropane) - transport: - model: gas - geometry: nonlinear - well-depth: 399.3 - diameter: 5.949 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: CCCCC1[C]C1C=O(1732) -- name: C5H5O3(1765) - composition: {C: 5, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 768.51, 5000.0] - data: - - [0.978956286, 0.0718039286, -8.96235281e-05, 6.68113636e-08, -2.09310028e-11, - 2959.61536, 21.4131684] - - [8.20494254, 0.0341962929, -1.62251952e-05, 3.14444349e-09, -2.21353158e-13, - 1848.88609, -11.5459491] - note: 'Thermo library: 2FFOH_thermo + radical(C=CJC=C)' - transport: - model: gas - geometry: nonlinear - well-depth: 517.905 - diameter: 6.8 - note: Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from - Joback method) - note: OOCC1=[C]C=CO1(1765) -- name: C6H7O(1777) - composition: {C: 6, H: 7, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 537.63, 3000.0] - data: - - [3.91485, 5.05625e-03, 1.60959e-04, -2.9543e-07, 1.69391e-10, 6296.87, - 11.5333] - - [-1.05845, 0.0593558, -3.87989e-05, 1.21151e-08, -1.44555e-12, 6581.63, - 30.1152] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 459.513 - diameter: 6.292 - note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from - Joback method) - note: '[CH2]C=C1C=CCO1(1777)' -- name: C6H7O(1785) - composition: {C: 6, H: 7, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 935.53, 5000.0] - data: - - [1.11108195, 0.0395267758, 5.08382097e-05, -1.06801183e-07, 4.72328021e-11, - 1.0313237e+04, 14.4307994] - - [22.0971193, 0.0109219979, -1.30279385e-06, 1.94418737e-10, -2.25877153e-14, - 3711.78847, -99.7120007] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + - group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) - transport: - model: gas - geometry: nonlinear - well-depth: 464.951 - diameter: 6.614 - note: Epsilon & sigma estimated with Tc=603.83 K, Pc=30.32 bar (from - Joback method) - note: '[CH]1C=COC12CC2(1785)' -- name: C6H7O(1786) - composition: {C: 6, H: 7, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 513.84, 3000.0] - data: - - [3.90854, 5.60096e-03, 1.67409e-04, -3.22572e-07, 1.94635e-10, 1766.71, - 12.2228] - - [-0.408214, 0.0573908, -3.6865e-05, 1.13385e-08, -1.3362e-12, 1970.25, - 27.8382] - note: 'Thermo library: 2BF_xmr_2027_b_lib' - transport: - model: gas - geometry: nonlinear - well-depth: 459.513 - diameter: 6.292 - note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from - Joback method) - note: CC=C1C=C[CH]O1(1786) -- name: C6H8O(1809) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 415.01, 3000.0] - data: - - [3.94577, 3.48377e-03, 1.76294e-04, -3.35829e-07, 2.08503e-10, -1.42788e+04, - 12.5052] - - [-2.24759, 0.0632592, -4.00525e-05, 1.21819e-08, -1.42391e-12, -1.37654e+04, - 36.9293] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 454.209 - diameter: 6.248 - note: Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from - Joback method) - note: CCC1=CC=CO1(1809) -- name: C8H12O(1825) - composition: {C: 8, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1352.26, 5000.0] - data: - - [0.290914735, 0.0870204154, -6.33455609e-05, 2.40595504e-08, -3.92076246e-12, - 4811.09441, 28.3101535] - - [12.3220745, 0.0514319245, -2.38686721e-05, 4.59726903e-09, -3.22640815e-13, - 1557.26034, -33.3639048] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + - group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)H) + ring(Cyclopropene) - transport: - model: gas - geometry: nonlinear - well-depth: 485.116 - diameter: 6.774 - note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from - Joback method) - note: CCCCC1C=C1C=O(1825) -- name: C7H8O(1844) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 406.52, 3000.0] - data: - - [3.91245, 6.10783e-03, 2.2196e-04, -4.9083e-07, 3.52032e-10, -4264.17, - 12.4152] - - [-0.940128, 0.0656655, -4.13773e-05, 1.24912e-08, -1.44852e-12, -3967.23, - 30.2579] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 481.913 - diameter: 6.423 - note: Epsilon & sigma estimated with Tc=625.86 K, Pc=34.32 bar (from - Joback method) - note: CC=CC1=CC=CO1(1844) -- name: C8H10O(1884) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1604.04, 5000.0] - data: - - [0.213016972, 0.0733430437, -4.22200172e-05, 1.06354658e-08, -8.92491002e-13, - 3.24176799e+04, 41.6659012] - - [18.6675541, 0.0359011334, -1.52284477e-05, 2.75129775e-09, -1.83315278e-13, - 2.53937478e+04, -59.5267731] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + - group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) - transport: - model: gas - geometry: nonlinear - well-depth: 399.3 - diameter: 5.949 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: CC[C]CC1=CC=CO1-2(1884) -- name: C8H10O(1890) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 818.33, 3000.0] - data: - - [3.7437, 0.0332799, 7.58135e-05, -1.24901e-07, 5.3185e-11, -5168.03, - 13.228] - - [2.51122, 0.067574, -3.88659e-05, 1.07391e-08, -1.14967e-12, -5912.88, - 13.1434] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 490.836 - diameter: 6.697 - note: Epsilon & sigma estimated with Tc=637.45 K, Pc=30.83 bar (from - Joback method) - note: C=CC(C)C1=CC=CO1(1890) -- name: C6H7O(1912) - composition: {C: 6, H: 7, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 945.32, 5000.0] - data: - - [1.44691159, 0.0314577683, 6.41925103e-05, -1.16051572e-07, 4.92262666e-11, - 1.98351853e+04, 17.9826525] - - [21.1263311, 0.0106211209, -1.81285046e-06, 3.62823138e-10, -3.74019523e-14, - 1.33248503e+04, -90.6076778] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + - group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s2_3_5_ene_1) + radical(C2CsJOC(O)) - transport: - model: gas - geometry: nonlinear - well-depth: 438.867 - diameter: 6.159 - note: Epsilon & sigma estimated with Tc=569.96 K, Pc=35.43 bar (from - Joback method) - note: CC1[C]2OC=CC21(1912) -- name: C6H8O(1955) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 935.32, 5000.0] - data: - - [1.78967116, 0.0227900346, 9.03427196e-05, -1.41098034e-07, 5.79161312e-11, - -9545.30471, 19.2652601] - - [19.0616079, 0.0148119332, -2.52747355e-06, 4.11246522e-10, -3.81827829e-14, - -1.56582595e+04, -78.3133828] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 459.513 - diameter: 6.292 - note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from - Joback method) - note: CC=C1C=CCO1(1955) -- name: C6H7O3(1957) - composition: {C: 6, H: 7, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 953.38, 5000.0] - data: - - [0.535725941, 0.0561495481, 1.30040186e-05, -6.63089385e-08, 3.18434088e-11, - -7510.73296, 26.7010183] - - [21.3343213, 0.0183623088, -5.38565481e-06, 9.8295322e-10, -7.58321663e-14, - -1.37250079e+04, -84.4393991] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)HHH) + group(Cds- - Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 534.53 - diameter: 7.052 - note: Epsilon & sigma estimated with Tc=694.19 K, Pc=28.75 bar (from - Joback method) - note: CC=C1C=CC(O[O])O1(1957) -- name: C6H7O3(1959) - composition: {C: 6, H: 7, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1061.49, 5000.0] - data: - - [0.792017403, 0.0574202586, -1.40099091e-05, -2.0911684e-08, 1.10567705e-11, - -7201.75006, 31.216413] - - [15.7023967, 0.0287103287, -1.22670358e-05, 2.37905945e-09, -1.71786097e-13, - -1.19151819e+04, -48.8988708] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + - group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 536.614 - diameter: 7.145 - note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from - Joback method) - note: CC(O[O])C1=CC=CO1(1959) -- name: C5H5O(2020) - composition: {C: 5, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 657.78, 3000.0] - data: - - [3.78789, 0.0200424, 5.2441e-05, -1.06687e-07, 5.63814e-11, 2.1506e+04, - 13.219] - - [3.56331, 0.0373359, -2.33171e-05, 6.908e-09, -7.83573e-13, 2.11909e+04, - 11.5892] - note: 'Thermo library: 2FFOH_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 423.356 - diameter: 5.638 - note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from - Joback method) - note: C=C[C]=CC=O(2020) -- name: C5H5O(2021) - composition: {C: 5, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1149.47, 3000.0] - data: - - [3.76748, 0.0305573, -5.63605e-06, -8.88655e-09, 4.00913e-12, 2.6002e+04, - 11.7433] - - [8.08007, 0.0258387, -1.29045e-05, 3.11581e-09, -2.94852e-13, 2.43309e+04, - -12.6198] - note: 'Thermo library: 2FFOH_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 457.697 - diameter: 6.067 - note: Epsilon & sigma estimated with Tc=594.41 K, Pc=38.67 bar (from - Joback method) - note: C=CC=C=C[O](2021) -- name: C6H11O(2185) - composition: {C: 6, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1055.96, 5000.0] - data: - - [0.493572334, 0.0673090653, -3.64472099e-05, 1.63245703e-09, 3.70949376e-12, - -1.6804025e+04, 28.7122231] - - [14.1678739, 0.0330109148, -1.25861092e-05, 2.26306192e-09, -1.55651078e-13, - -2.06676118e+04, -42.6228583] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + - group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 456.53 - diameter: 6.586 - note: Epsilon & sigma estimated with Tc=592.90 K, Pc=30.16 bar (from - Joback method) - note: C=C([O])CCCC(2185) -- name: C8H13O(2200) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 436.53, 3000.0] - data: - - [3.00409, 0.0984215, -2.05629e-04, 3.98567e-07, -3.0438e-10, -1.33153e+04, - 14.1057] - - [2.00668, 0.0800874, -4.82245e-05, 1.40061e-08, -1.57399e-12, -1.29665e+04, - 21.0891] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 499.25 - diameter: 7.07 - note: Epsilon & sigma estimated with Tc=648.38 K, Pc=26.65 bar (from - Joback method) - note: C=CC=C([O])CCCC(2200) -- name: C6H7O3(2382) - composition: {C: 6, H: 7, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1138.66, 5000.0] - data: - - [0.375349169, 0.0683640671, -4.08505473e-05, 5.24030922e-09, 2.22473023e-12, - -1536.8118, 31.5540321] - - [16.6867588, 0.0289193574, -1.24106295e-05, 2.36109617e-09, -1.66845982e-13, - -6408.96879, -54.3400265] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + - group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) - transport: - model: gas - geometry: nonlinear - well-depth: 536.614 - diameter: 7.145 - note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from - Joback method) - note: CC(OO)C1=C[C]=CO1(2382) -- name: '[CH2][O](2650)' - composition: {C: 1, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 913.73, 5000.0] - data: - - [3.75380243, 9.14454756e-04, 1.9024569e-05, -2.74219438e-08, 1.13106149e-11, - 2.30493087e+04, 7.30876041] - - [6.6277049, 9.65132193e-05, 1.05665423e-06, -2.22960012e-10, 1.39112043e-14, - 2.20330707e+04, -8.98391726] - note: 'Thermo library: thermo_DFT_CCSDTF12_BAC + radical(H3COJ) + radical(CsJOH)' - transport: - model: gas - geometry: nonlinear - well-depth: 366.34 - diameter: 5.189 - note: Epsilon & sigma estimated with Tc=475.77 K, Pc=49.45 bar (from - Joback method) - note: '[CH2][O](2650)' -- name: C8H13O2(2655) - composition: {C: 8, H: 13, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 172.69, 3000.0] - data: - - [3.77815, 0.0256921, 6.62404e-04, -3.43751e-06, 5.9816e-09, -3.51461e+04, - 13.6953] - - [1.94883, 0.088289, -5.69798e-05, 1.77579e-08, -2.12429e-12, -3.5113e+04, - 18.4347] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 545.865 - diameter: 7.818 - note: Epsilon & sigma estimated with Tc=708.92 K, Pc=21.55 bar (from - Joback method) - note: CCCCC1(O)[CH]C=CO1(2655) -- name: C8H13O2(2658) - composition: {C: 8, H: 13, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1158.57, 3000.0] - data: - - [3.25869, 0.075439, -3.01202e-05, -4.53347e-09, 4.44475e-12, -3.50556e+04, - 15.9068] - - [12.6582, 0.0591093, -2.98519e-05, 7.32329e-09, -7.05537e-13, -3.83156e+04, - -35.4936] - note: 'Thermo library: 2BF_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 544.757 - diameter: 7.667 - note: Epsilon & sigma estimated with Tc=707.48 K, Pc=22.81 bar (from - Joback method) - note: CCCCC1=C[CH]C(O)O1(2658) -- name: C8H13O2(2692) - composition: {C: 8, H: 13, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 945.85, 5000.0] - data: - - [-1.72157997, 0.103740414, -4.52268277e-05, -3.26174202e-08, 2.48888592e-11, - -3.51577905e+04, 39.0647893] - - [29.6320411, 0.0254295259, -7.12231802e-06, 1.20193964e-09, -8.7591367e-14, - -4.35171531e+04, -123.28886] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + - group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) - transport: - model: gas - geometry: nonlinear - well-depth: 574.14 - diameter: 7.825 - note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from - Joback method) - note: CCCCC(O)=CC=C[O](2692) -- name: C2H2O(2693) - composition: {C: 2, H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 945.06, 5000.0] - data: - - [3.31418663, 0.0119133585, -4.99567374e-07, -9.18412686e-09, 4.80382397e-12, - 3.12576705e+04, 8.0964938] - - [6.90178035, 4.59360576e-03, -1.36480517e-06, 2.32155864e-10, -1.65662593e-14, - 3.02283525e+04, -10.8670382] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 357.876 - diameter: 4.998 - note: Epsilon & sigma estimated with Tc=464.77 K, Pc=54.07 bar (from - Joback method) - note: C1=CO1(2693) -- name: C6H6O(2697) - composition: {C: 6, H: 6, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1405.19, 5000.0] - data: - - [1.3244098, 0.0561727808, -4.32063905e-05, 1.72705009e-08, -2.84720554e-12, - 3.03418068e+04, 23.6366914] - - [11.8733327, 0.0261443188, -1.1151867e-05, 2.06281805e-09, -1.41577862e-13, - 2.73771588e+04, -30.844217] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- - Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) - transport: - model: gas - geometry: nonlinear - well-depth: 450.443 - diameter: 6.024 - note: Epsilon & sigma estimated with Tc=584.99 K, Pc=38.87 bar (from - Joback method) - note: '[CH2]C=[C]C=CC=O(2697)' -- name: C6H10(2733) - composition: {C: 6, H: 10} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1277.66, 5000.0] - data: - - [1.34117453, 0.060373953, -4.36676183e-05, 1.74710429e-08, -3.04357911e-12, - 3.54796985e+04, 22.304177] - - [8.90571165, 0.0366915291, -1.58640068e-05, 2.96350369e-09, -2.04891764e-13, - 3.35467132e+04, -16.0438982] - note: |- - Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + - group(CdJ2_singlet-Cds) - transport: - model: gas - geometry: nonlinear - well-depth: 399.3 - diameter: 5.949 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: '[C]=CCCCC(2733)' -- name: C8H13O2(2841) - composition: {C: 8, H: 13, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 935.01, 5000.0] - data: - - [-1.77093014, 0.106788131, -5.63522446e-05, -2.14212037e-08, 2.1434211e-11, - -3.55976177e+04, 39.3328761] - - [29.1900314, 0.0250289016, -6.51399033e-06, 1.02935604e-09, -7.26387571e-14, - -4.36032497e+04, -119.804842] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + - group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 574.14 - diameter: 7.825 - note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from - Joback method) - note: CCCCC([O])=CC=CO(2841) -- name: C8H12O2(2847) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1051.06, 3000.0] - data: - - [3.63711, 0.0555207, 1.96968e-05, -5.09892e-08, 1.94118e-11, -4.18009e+04, - 14.4274] - - [8.80494, 0.0642603, -3.33163e-05, 8.3502e-09, -8.18702e-13, -4.44563e+04, - -18.226] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 553.838 - diameter: 7.526 - note: Epsilon & sigma estimated with Tc=719.27 K, Pc=24.51 bar (from - Joback method) - note: CCCCC1=CC=C(O)O1(2847) -- name: C8H12O2(2871) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 956.23, 5000.0] - data: - - [-0.41179581, 0.0702428871, 2.97614771e-05, -9.76316655e-08, 4.47255074e-11, - -3.99362715e+04, 33.7377661] - - [25.2845111, 0.0288388075, -8.95650409e-06, 1.63688471e-09, -1.2351504e-13, - -4.78719457e+04, -104.880293] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + - group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 549.834 - diameter: 7.483 - note: Epsilon & sigma estimated with Tc=714.07 K, Pc=24.75 bar (from - Joback method) - note: CCCC=C1C=CC(O)O1(2871) -- name: C6H11O(3037) - composition: {C: 6, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1782.29, 5000.0] - data: - - [1.1706102, 0.0623113639, -3.66778336e-05, 1.07040461e-08, -1.29540322e-12, - -1.26303635e+04, 28.1137026] - - [12.3524823, 0.037215552, -1.55566014e-05, 2.80354327e-09, -1.87194717e-13, - -1.66161843e+04, -32.2942282] - note: |- - Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + - group(Cds-OdCsCs) + radical(CCJCC=O) - transport: - model: gas - geometry: nonlinear - well-depth: 437.621 - diameter: 6.311 - note: Epsilon & sigma estimated with Tc=568.34 K, Pc=32.84 bar (from - Joback method) - note: CC[CH]CC(C)=O(3037) -- name: C5H5O3(3170) - composition: {C: 5, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 858.97, 5000.0] - data: - - [0.381256786, 0.087904066, -1.41270522e-04, 1.22767046e-07, -4.14689342e-11, - 5395.80674, 27.6965623] - - [9.02302669, 0.0315578142, -1.47527481e-05, 2.74789442e-09, -1.85524208e-13, - 4505.29622, -9.22307919] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + - group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 452.06 - diameter: 6.547 - note: Epsilon & sigma estimated with Tc=587.09 K, Pc=30.39 bar (from - Joback method) - note: C=CC(C=C=O)O[O](3170) -- name: C8H12O2(3189) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 948.39, 5000.0] - data: - - [-1.71686862, 0.106237996, -6.07052981e-05, -1.38180824e-08, 1.77292374e-11, - -1.93003528e+04, 38.9216729] - - [28.6705967, 0.0253151976, -7.43392053e-06, 1.25777489e-09, -9.00104962e-14, - -2.71887541e+04, -117.270961] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- - Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) - transport: - model: gas - geometry: nonlinear - well-depth: 574.14 - diameter: 7.825 - note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from - Joback method) - note: CCCC=C([O])[CH]C=CO(3189) -- name: C8H12O2(3210) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 705.19, 5000.0] - data: - - [-0.400606036, 0.106884433, -1.31884737e-04, 1.16083546e-07, -4.55305334e-11, - -3.86941235e+04, 36.1018964] - - [4.41640582, 0.0706030232, -3.56559772e-05, 7.09730415e-09, -5.06954727e-13, - -3.91507646e+04, 16.1244257] - note: |- - Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + - group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) - transport: - model: gas - geometry: nonlinear - well-depth: 522.777 - diameter: 7.015 - note: Epsilon & sigma estimated with Tc=678.93 K, Pc=28.57 bar (from - Joback method) - note: CCCCC(=O)C=CC=O(3210) -- name: C5H5O2(3323) - composition: {C: 5, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 758.17, 3000.0] - data: - - [3.61595, 0.0345417, 7.20875e-06, -3.9373e-08, 2.08164e-11, -7616.44, - 12.1497] - - [4.96354, 0.038593, -2.28877e-05, 6.50717e-09, -7.14399e-13, -8141.56, - 3.90602] - note: 'Thermo library: 2FFOH_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 491.74 - diameter: 6.344 - note: Epsilon & sigma estimated with Tc=638.62 K, Pc=36.33 bar (from - Joback method) - note: C=C([O])C=CC=O(3323) -- name: C7H12O(3335) - composition: {C: 7, H: 12, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 897.74, 5000.0] - data: - - [0.938425916, 0.0752946509, -5.49538792e-05, 2.54426106e-08, -5.94471862e-12, - -2.38873237e+04, 28.2487342] - - [4.54503798, 0.0592247861, -2.81031375e-05, 5.50294693e-09, -3.91936425e-13, - -2.45348786e+04, 11.2380064] - note: |- - Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + - group(Cd-Cd(CO)H) + group(Cds-CdsHH) - transport: - model: gas - geometry: nonlinear - well-depth: 454.791 - diameter: 6.417 - note: Epsilon & sigma estimated with Tc=590.64 K, Pc=32.47 bar (from - Joback method) - note: C=CC(=O)CCCC(3335) -- name: C4H5(3388) - composition: {C: 4, H: 5} - thermo: - model: NASA7 - temperature-ranges: [10.0, 571.43, 3000.0] - data: - - [3.93948, 3.49602e-03, 9.04391e-05, -1.65406e-07, 9.2877e-11, 5.15412e+04, - 8.08093] - - [1.80522, 0.0321821, -2.09448e-05, 6.63747e-09, -8.087e-13, 5.15607e+04, - 15.2194] - note: 'Thermo library: 2FFOH_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 366.854 - diameter: 5.294 - note: Epsilon & sigma estimated with Tc=476.43 K, Pc=46.66 bar (from - Joback method) - note: '[CH2]C1C=C1(3388)' -- name: C4H5(3408) - composition: {C: 4, H: 5} - thermo: - model: NASA7 - temperature-ranges: [10.0, 640.72, 3000.0] - data: - - [4.20573, -0.0163335, 1.5194e-04, -2.30359e-07, 1.13589e-10, 5.00476e+04, - 8.37246] - - [-0.288581, 0.0347828, -2.17122e-05, 6.4939e-09, -7.43773e-13, 5.01502e+04, - 24.3607] - note: 'Thermo library: 2FFOH_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 364.794 - diameter: 5.389 - note: Epsilon & sigma estimated with Tc=473.76 K, Pc=43.97 bar (from - Joback method) - note: '[CH]1C2CC12(3408)' -- name: C6H8O(3457) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 944.66, 5000.0] - data: - - [1.92537304, 0.0236063532, 7.74867051e-05, -1.20095099e-07, 4.85100498e-11, - -4456.61354, 20.0685393] - - [15.9312573, 0.0200851031, -5.50073352e-06, 9.83107088e-10, -7.64034874e-14, - -9591.80572, -59.8786541] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- - CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 444.85 - diameter: 6.118 - note: Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from - Joback method) - note: C=C1OC=CC1C(3457) -- name: C6H8O(3458) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 929.97, 5000.0] - data: - - [1.66475715, 0.0187927688, 1.17494951e-04, -1.80038065e-07, 7.42843648e-11, - -1.02910843e+04, 18.9465027] - - [23.8034476, 7.11261536e-03, 1.58357704e-06, -3.46259735e-10, 1.04359173e-14, - -1.80213447e+04, -105.675714] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- - Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 444.85 - diameter: 6.118 - note: Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from - Joback method) - note: C=C1C=CC(C)O1(3458) -- name: C8H12O2(3461) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1800.99, 5000.0] - data: - - [-0.701443926, 0.0959574627, -6.51605035e-05, 2.08070801e-08, -2.64760068e-12, - -1.3091151e+04, 36.7530612] - - [24.7191858, 0.0394986869, -1.81377694e-05, 3.40096783e-09, -2.31433666e-13, - -2.22476856e+04, -100.842874] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- - Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) - transport: - model: gas - geometry: nonlinear - well-depth: 558.458 - diameter: 7.374 - note: Epsilon & sigma estimated with Tc=725.27 K, Pc=26.27 bar (from - Joback method) - note: CCCC[C]=C[CH]C(=O)O(3461) -- name: C8H11O2(3480) - composition: {C: 8, H: 11, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 1004.25, 3000.0] - data: - - [3.71895, 0.04884, 3.41209e-05, -6.66925e-08, 2.54081e-11, -3.54868e+04, - 15.1174] - - [7.50839, 0.0641397, -3.41287e-05, 8.75152e-09, -8.75443e-13, -3.77805e+04, - -10.8112] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 551.214 - diameter: 7.32 - note: Epsilon & sigma estimated with Tc=715.86 K, Pc=26.52 bar (from - Joback method) - note: CCCCC1=C[CH]C(=O)O1(3480) -- name: C8H12O2(3499) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1047.58, 5000.0] - data: - - [0.109507271, 0.0682493325, 2.73706676e-06, -4.49079181e-08, 1.96441877e-11, - -4.03188334e+04, 35.8691586] - - [16.3427876, 0.0446310784, -1.8379698e-05, 3.4907353e-09, -2.49064218e-13, - -4.58251219e+04, -53.249348] - note: |- - Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + - group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 579.274 - diameter: 7.569 - note: Epsilon & sigma estimated with Tc=752.30 K, Pc=25.2 bar (from - Joback method) - note: CCCC1C(=O)C=CC1O(3499) -- name: C8H12O2(3525) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 938.42, 5000.0] - data: - - [-0.441774753, 0.0761019363, 4.88886236e-06, -6.97886976e-08, 3.52851436e-11, - -4.08035629e+04, 31.4850133] - - [23.0264045, 0.0303209626, -8.65157411e-06, 1.43675693e-09, -1.01976767e-13, - -4.75969438e+04, -92.9715026] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + - group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) - transport: - model: gas - geometry: nonlinear - well-depth: 554.326 - diameter: 7.524 - note: Epsilon & sigma estimated with Tc=719.90 K, Pc=24.56 bar (from - Joback method) - note: CCC=CC1=CCC(O)O1(3525) -- name: C8H12O2(3585) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1072.35, 5000.0] - data: - - [-1.38790055, 0.116762242, -1.22649475e-04, 6.90391594e-08, -1.56073828e-11, - -9310.57542, 39.7710343] - - [18.9833067, 0.0407749767, -1.63585634e-05, 2.95932792e-09, -2.01982425e-13, - -1.36795821e+04, -59.9312162] - note: |- - Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + - group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) - transport: - model: gas - geometry: nonlinear - well-depth: 574.14 - diameter: 7.825 - note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from - Joback method) - note: CCC=CC([O])=CC[CH]O(3585) -- name: C8H12O2(3601) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 923.76, 5000.0] - data: - - [-1.59062684, 0.0895431273, 1.16099635e-05, -1.08977404e-07, 5.68492751e-11, - -2.65418418e+04, 34.2543973] - - [37.0571243, 8.82082147e-03, 2.02044419e-06, -5.39025751e-10, 2.80586166e-14, - -3.73781718e+04, -169.139467] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + - group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 542.127 - diameter: 7.364 - note: Epsilon & sigma estimated with Tc=704.06 K, Pc=25.61 bar (from - Joback method) - note: CCCC1OC1=CC=CO(3601) -- name: C8H11O(3608) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 927.05, 5000.0] - data: - - [-0.20367157, 0.0979450232, -1.017801e-04, 6.16053079e-08, -1.57784674e-11, - 1.9781041e+04, 33.7592286] - - [11.2331907, 0.0485970852, -2.19324025e-05, 4.18397486e-09, -2.93317712e-13, - 1.76605582e+04, -20.5505643] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- - CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(Cds_P) - transport: - model: gas - geometry: nonlinear - well-depth: 417.828 - diameter: 6.568 - note: Epsilon & sigma estimated with Tc=542.63 K, Pc=27.82 bar (from - Joback method) - note: '[CH]=C(C=C=O)CCCC(3608)' -- name: C8H11O(3731) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 475.94, 5000.0] - data: - - [0.896324491, 0.0816350176, -3.38573994e-05, -8.82063276e-08, 1.03673777e-10, - 1.34014526e+04, 32.1892381] - - [6.87920221, 0.0551363248, -2.53006895e-05, 4.80356006e-09, -3.33287402e-13, - 1.25625765e+04, 4.93743575] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cd- - CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(RCCJCC) - transport: - model: gas - geometry: nonlinear - well-depth: 417.828 - diameter: 6.568 - note: Epsilon & sigma estimated with Tc=542.63 K, Pc=27.82 bar (from - Joback method) - note: C=C(C=C=O)C[CH]CC(3731) -- name: C7H8O(3872) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 939.34, 5000.0] - data: - - [0.836906299, 0.0397653364, 7.42613982e-05, -1.39091996e-07, 5.98763222e-11, - 1.38264947e+04, 17.7048192] - - [25.3023483, 0.011280325, -1.12796811e-06, 2.00545588e-10, -2.72397403e-14, - 5890.62394, -116.572033] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) - + group(Cds-CdsOsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) - transport: - model: gas - geometry: nonlinear - well-depth: 483.401 - diameter: 6.497 - note: Epsilon & sigma estimated with Tc=627.79 K, Pc=33.26 bar (from - Joback method) - note: CC1C=C=CC=CO1(3872) -- name: C4H5O2(4012) - composition: {C: 4, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 969.56, 5000.0] - data: - - [2.26099251, 0.0247794061, 3.11485394e-05, -5.94121659e-08, 2.46287722e-11, - 2.35483222e+04, 19.6370244] - - [12.684813, 0.0150437644, -5.25929537e-06, 1.01223476e-09, -7.69917912e-14, - 1.99633125e+04, -38.3936509] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + - group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 462.614 - diameter: 6.298 - note: Epsilon & sigma estimated with Tc=600.80 K, Pc=34.93 bar (from - Joback method) - note: '[O]OC1C=CC1(4012)' -- name: C8H12O2(4192) - composition: {C: 8, H: 12, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 950.49, 5000.0] - data: - - [-0.348127162, 0.0659866486, 4.62380917e-05, -1.18082615e-07, 5.2834986e-11, - -4.00159958e+04, 34.3227954] - - [26.7368332, 0.0259582228, -7.3018997e-06, 1.32944307e-09, -1.03866781e-13, - -4.85054494e+04, -112.544494] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + - group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 558.876 - diameter: 7.564 - note: Epsilon & sigma estimated with Tc=725.81 K, Pc=24.36 bar (from - Joback method) - note: CC=CC=C1CCC(O)O1(4192) -- name: C8H10O(4207) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 942.46, 5000.0] - data: - - [0.718824944, 0.0425471025, 8.05576904e-05, -1.44081689e-07, 6.07712608e-11, - 434.235972, 28.7666179] - - [23.361088, 0.0214076526, -5.1011423e-06, 9.02954088e-10, -7.41089224e-14, - -7162.68373, -96.7888419] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + - group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 492.486 - diameter: 6.705 - note: Epsilon & sigma estimated with Tc=639.59 K, Pc=30.83 bar (from - Joback method) - note: C=CCC=C1C=CCO1(4207) -- name: C[C]CC(4509) - composition: {C: 4, H: 8} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1802.44, 5000.0] - data: - - [2.23551121, 0.0362128221, -1.62669897e-05, 2.77200357e-09, -6.63967431e-14, - 3.42663131e+04, 25.2570554] - - [10.5026352, 0.0226351107, -8.93619334e-06, 1.52845623e-09, -9.75139237e-14, - 3.05114758e+04, -21.6464092] - note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) - + group(Cs-CsHHH) + group(CsJ2_singlet-CsH)' - transport: - model: gas - geometry: nonlinear - well-depth: 531.4 - diameter: 4.687 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: C[C]CC(4509) -- name: C8H10O(4557) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1592.14, 5000.0] - data: - - [0.146403401, 0.0746283121, -4.28014265e-05, 1.08457327e-08, -9.13917856e-13, - 2.0473349e+04, 27.7571379] - - [18.7302634, 0.0366647823, -1.52554068e-05, 2.75366561e-09, -1.83772243e-13, - 1.34498086e+04, -74.0152597] - note: 'Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P)' - transport: - model: gas - geometry: nonlinear - well-depth: 491.236 - diameter: 6.659 - note: Epsilon & sigma estimated with Tc=637.97 K, Pc=31.39 bar (from - Joback method) - note: '[CH2]C=CC(=O)C=C[CH]C(4557)' -- name: C6H8O(4568) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 953.26, 5000.0] - data: - - [1.10791146, 0.0439018448, 2.8271108e-05, -7.59591395e-08, 3.4214944e-11, - 5677.18408, 21.252864] - - [19.5188662, 0.0156562378, -4.40076451e-06, 8.22350743e-10, -6.56910092e-14, - -59.6544207, -78.3677004] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 435.666 - diameter: 5.992 - note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from - Joback method) - note: C=C1OC1C=CC(4568) -- name: C6H8O(4569) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 408.41, 3000.0] - data: - - [3.94571, 3.53401e-03, 1.79427e-04, -3.48007e-07, 2.20564e-10, -1.69976e+04, - 12.2197] - - [-2.0498, 0.0626945, -3.94724e-05, 1.19508e-08, -1.39248e-12, -1.65116e+04, - 35.7307] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 492.192 - diameter: 6.392 - note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from - Joback method) - note: CC1C=CC(=O)C1(4569) -- name: C6H8O(4572) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1015.17, 5000.0] - data: - - [0.679045101, 0.0630300813, -3.69067922e-05, 4.90807572e-10, 4.95259796e-12, - 1.13000585e+04, 25.3072664] - - [15.6085603, 0.0242139432, -9.11820894e-06, 1.65760535e-09, -1.16092578e-13, - 7237.78972, -52.0220849] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) - transport: - model: gas - geometry: nonlinear - well-depth: 465.987 - diameter: 6.445 - note: Epsilon & sigma estimated with Tc=605.18 K, Pc=32.84 bar (from - Joback method) - note: C=C([O])[CH]C=CC(4572) -- name: C7H8O(4707) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 927.13, 5000.0] - data: - - [1.15698885, 0.0314898244, 9.38786555e-05, -1.59905664e-07, 6.80807504e-11, - 1042.04023, 22.3660543] - - [24.8315934, 9.1332014e-03, 9.65938088e-07, -2.7616094e-10, 8.14923421e-15, - -6776.88471, -108.551715] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- - Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 476.685 - diameter: 6.394 - note: Epsilon & sigma estimated with Tc=619.07 K, Pc=34.4 bar (from - Joback method) - note: C=CC=C1C=CCO1(4707) -- name: C7H8O(4713) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1302.69, 5000.0] - data: - - [0.999550368, 0.0571955653, -2.4803018e-05, -5.93967751e-10, 2.07149725e-12, - 3.52482502e+04, 36.5764366] - - [13.0193005, 0.0345252827, -1.50927159e-05, 2.82638597e-09, -1.94988601e-13, - 3.09086285e+04, -29.2269582] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + - group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) - transport: - model: gas - geometry: nonlinear - well-depth: 399.3 - diameter: 5.949 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: C[C]CC1=CC=CO1(4713) -- name: C7H8O(4796) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1029.3, 5000.0] - data: - - [1.81356392, 0.0334506364, 3.94738825e-05, -6.5877811e-08, 2.46719935e-11, - -1506.25721, 24.7392498] - - [10.7043722, 0.0346608277, -1.44040713e-05, 2.77206133e-09, -2.00093497e-13, - -5230.89995, -27.6127673] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- - CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 508.947 - diameter: 6.489 - note: Epsilon & sigma estimated with Tc=660.97 K, Pc=35.14 bar (from - Joback method) - note: C=CC1CC=CC1=O(4796) -- name: C7H8O(4797) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 938.35, 5000.0] - data: - - [0.478383151, 0.052570536, 3.18800707e-05, -9.47944144e-08, 4.43541786e-11, - 1.62643922e+04, 25.0351555] - - [25.245376, 0.0100503456, -9.48912673e-07, 1.4468377e-10, -2.01621263e-14, - 8840.31607, -107.667539] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- - Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 453.058 - diameter: 6.096 - note: Epsilon & sigma estimated with Tc=588.39 K, Pc=37.73 bar (from - Joback method) - note: C=CC=C1OC1C=C(4797) -- name: C7H8O(4800) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 929.88, 5000.0] - data: - - [0.306202624, 0.0672865366, -2.50091596e-05, -2.61154691e-08, 1.82484429e-11, - 1.83833472e+04, 27.9966354] - - [19.7153494, 0.019385276, -5.1498526e-06, 8.07032106e-10, -5.58877824e-14, - 1.32350475e+04, -72.503737] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- - Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) - transport: - model: gas - geometry: nonlinear - well-depth: 492.215 - diameter: 6.614 - note: Epsilon & sigma estimated with Tc=639.24 K, Pc=32.1 bar (from - Joback method) - note: '[CH2]C=CC([O])=CC=C(4800)' -- name: C6H8O(5069) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 935.67, 5000.0] - data: - - [1.01649185, 0.0463883382, 2.3216179e-05, -7.38341098e-08, 3.47089145e-11, - 4939.74845, 20.6222227] - - [20.0715272, 0.0137551157, -2.74416464e-06, 4.33634236e-10, -3.57375649e-14, - -763.479737, -81.4619054] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) - + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 450.147 - diameter: 6.165 - note: Epsilon & sigma estimated with Tc=584.61 K, Pc=36.25 bar (from - Joback method) - note: CC=CC=C1CO1(5069) -- name: C6H8O(5080) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 907.38, 3000.0] - data: - - [3.68354, 0.0343724, 2.2519e-05, -4.86233e-08, 2.00519e-11, 4583.45, - 12.0424] - - [4.38916, 0.0475629, -2.62339e-05, 6.99501e-09, -7.2692e-13, 3784.33, - 5.00897] - note: 'Thermo library: 2BF_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 482.546 - diameter: 6.264 - note: Epsilon & sigma estimated with Tc=626.68 K, Pc=37.04 bar (from - Joback method) - note: CC=CC1CC1=O(5080) -- name: C8H13O(5152) - composition: {C: 8, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1378.27, 5000.0] - data: - - [-0.910311894, 0.0972548604, -7.83160061e-05, 3.33603645e-08, -5.75751204e-12, - -1.19190041e+04, 35.1395107] - - [19.2507114, 0.0387438204, -1.46372851e-05, 2.55911543e-09, -1.70577379e-13, - -1.74764765e+04, -68.5940357] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + - group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 508.392 - diameter: 7.137 - note: Epsilon & sigma estimated with Tc=660.25 K, Pc=26.38 bar (from - Joback method) - note: CC=CC([O])=CCCC(5152) -- name: C8H10O(5215) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 977.65, 5000.0] - data: - - [-0.167572695, 0.0787635763, -3.97808873e-05, -8.46991776e-09, 1.02040289e-11, - 1.77770685e+04, 34.5247889] - - [18.437702, 0.0313323945, -1.10284007e-05, 1.94165174e-09, -1.34457769e-13, - 1.27680256e+04, -61.8268604] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- - Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) - transport: - model: gas - geometry: nonlinear - well-depth: 508.523 - diameter: 6.926 - note: Epsilon & sigma estimated with Tc=660.42 K, Pc=28.87 bar (from - Joback method) - note: '[CH2]C=CC([O])=CCC=C(5215)' -- name: C8H10O(5230) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 960.45, 5000.0] - data: - - [0.0326340894, 0.0637073656, 1.83397668e-05, -7.87977949e-08, 3.70333295e-11, - 1.56569159e+04, 31.4634647] - - [23.8593141, 0.0221831666, -6.93511888e-06, 1.30483268e-09, -1.00855745e-13, - 8418.43847, -96.3811368] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + - group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 469.442 - diameter: 6.409 - note: Epsilon & sigma estimated with Tc=609.67 K, Pc=33.65 bar (from - Joback method) - note: C=CCC=C1OC1C=C(5230) -- name: C8H10O(5314) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1040.07, 5000.0] - data: - - [0.0189478985, 0.0753872982, -3.80798371e-05, -3.37869091e-09, 6.42371799e-12, - 1.52846969e+04, 31.3626627] - - [16.6033201, 0.0349707892, -1.34883387e-05, 2.45818409e-09, -1.71145907e-13, - 1.05711534e+04, -55.3742845] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(cyclopropanone) - transport: - model: gas - geometry: nonlinear - well-depth: 500.851 - diameter: 6.503 - note: Epsilon & sigma estimated with Tc=650.46 K, Pc=34.36 bar (from - Joback method) - note: C=CCC1C(=O)C1C=C(5314) -- name: C8H10O(5316) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 940.48, 5000.0] - data: - - [-0.236089703, 0.0658928242, 2.59975664e-05, -9.76555702e-08, 4.67135353e-11, - 1.3884026e+04, 30.0066714] - - [27.891323, 0.0150633696, -2.66547973e-06, 4.47447211e-10, -4.13837148e-14, - 5550.66769, -120.142165] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds- - CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 469.442 - diameter: 6.409 - note: Epsilon & sigma estimated with Tc=609.67 K, Pc=33.65 bar (from - Joback method) - note: C=CC=C1OC1CC=C(5316) -- name: C6H8O(5930) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 3221.89, 5000.0] - data: - - [2.18951712, 0.0487867616, -2.50786677e-05, 5.43599707e-09, -4.40316817e-13, - -7061.67261, 21.5705687] - - [24.4690157, 0.0157832732, -7.22572443e-06, 1.22716146e-09, -7.37945567e-14, - -1.86447488e+04, -107.677532] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd- - Cd(CO)H) + group(Cds-CdsHH) - transport: - model: gas - geometry: nonlinear - well-depth: 448.606 - diameter: 5.964 - note: Epsilon & sigma estimated with Tc=582.60 K, Pc=39.91 bar (from - Joback method) - note: C=CC(=O)C=CC(5930) -- name: C5H5O5(5963) - composition: {C: 5, H: 5, O: 5} - thermo: - model: NASA7 - temperature-ranges: [100.0, 893.15, 5000.0] - data: - - [0.846424536, 0.076343278, -8.03044158e-05, 4.88437167e-08, -1.28294597e-11, - -1.2883484e+04, 31.9028883] - - [8.82498247, 0.0406107098, -2.02927993e-05, 4.04929832e-09, -2.91012731e-13, - -1.43086799e+04, -5.68738091] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + - group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 602.053 - diameter: 7.641 - note: Epsilon & sigma estimated with Tc=781.89 K, Pc=25.46 bar (from - Joback method) - note: '[O]OC1=C(COO)OC=C1(5963)' -- name: C5H4O4(5985) - composition: {C: 5, H: 4, O: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1451.4, 5000.0] - data: - - [1.49478557, 0.0601557782, -4.74693102e-05, 1.7816039e-08, -2.75272165e-12, - -3.09269366e+04, 24.1447264] - - [12.7068024, 0.0292559242, -1.5534791e-05, 3.14767021e-09, -2.26133105e-13, - -3.41815622e+04, -34.1235752] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- - Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) - transport: - model: gas - geometry: nonlinear - well-depth: 563.551 - diameter: 6.981 - note: Epsilon & sigma estimated with Tc=731.88 K, Pc=31.24 bar (from - Joback method) - note: O=CC1=C(OO)C=CO1(5985) -- name: C6H8O(6376) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 964.35, 5000.0] - data: - - [0.917054661, 0.0588479234, -2.94686445e-05, -6.11153658e-09, 7.58125109e-12, - 7796.93542, 24.9738252] - - [14.0474483, 0.0248896778, -8.54241536e-06, 1.47056204e-09, -1.00235861e-13, - 4311.01858, -42.8395933] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) - transport: - model: gas - geometry: nonlinear - well-depth: 475.504 - diameter: 6.513 - note: Epsilon & sigma estimated with Tc=617.54 K, Pc=32.47 bar (from - Joback method) - note: '[CH2]C=CC([O])=CC(6376)' -- name: C3H5O(6833) - composition: {C: 3, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 959.49, 5000.0] - data: - - [2.5477541, 0.0242077096, 5.91108647e-06, -2.65779906e-08, 1.2397926e-11, - -2951.2827, 13.5322428] - - [10.1176283, 0.011534275, -3.79882035e-06, 6.81339259e-10, -4.93338904e-14, - -5273.19857, -27.2048502] - note: 'Thermo library: DFT_QCI_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 412.196 - diameter: 5.687 - note: Epsilon & sigma estimated with Tc=535.32 K, Pc=42.28 bar (from - Joback method) - note: '[CH2]C=CO(6833)' -- name: C6H8(6849) - composition: {C: 6, H: 8} - thermo: - model: NASA7 - temperature-ranges: [100.0, 964.82, 5000.0] - data: - - [1.91428643, 0.0303814034, 4.12306673e-05, -7.3828346e-08, 3.01046067e-11, - 3.1133668e+04, 22.343849] - - [12.8342492, 0.0235604551, -7.94561142e-06, 1.45847804e-09, -1.06798248e-13, - 2.72368311e+04, -39.2222668] - note: 'Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ)' - transport: - model: gas - geometry: nonlinear - well-depth: 406.008 - diameter: 5.795 - note: Epsilon & sigma estimated with Tc=527.28 K, Pc=39.36 bar (from - Joback method) - note: '[CH2]C=CC=C[CH2](6849)' -- name: C5H3O3(7177) - composition: {C: 5, H: 3, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1285.72, 5000.0] - data: - - [1.34354436, 0.0500249212, -3.64736785e-05, 1.0767595e-08, -8.03751709e-13, - -2.93086996e+04, 22.1732539] - - [15.2626458, 0.0160742644, -7.77652511e-06, 1.54556476e-09, -1.10727212e-13, - -3.36609786e+04, -51.4828445] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + - group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 547.592 - diameter: 6.793 - note: Epsilon & sigma estimated with Tc=711.16 K, Pc=32.95 bar (from - Joback method) - note: '[O]C1=C(C=O)OC=C1(7177)' -- name: C6H8O(7194) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 387.5, 3000.0] - data: - - [3.94605, 3.61789e-03, 1.87232e-04, -3.77329e-07, 2.49636e-10, -1.51907e+04, - 12.2222] - - [-1.71502, 0.0620502, -3.89399e-05, 1.17537e-08, -1.36591e-12, -1.47519e+04, - 34.1671] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 492.192 - diameter: 6.392 - note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from - Joback method) - note: CC1C=CCC1=O(7194) -- name: C5H3O3(7265) - composition: {C: 5, H: 3, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 946.75, 5000.0] - data: - - [1.61064708, 0.0326491772, 3.66737996e-05, -8.20174716e-08, 3.64329411e-11, - -2.24384255e+04, 21.9581593] - - [19.7331547, 6.15895422e-03, -6.97072395e-07, 1.67351053e-10, -2.20254229e-14, - -2.81141921e+04, -76.3333455] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + - group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) - transport: - model: gas - geometry: nonlinear - well-depth: 538.998 - diameter: 6.507 - note: Epsilon & sigma estimated with Tc=700.00 K, Pc=36.91 bar (from - Joback method) - note: O=[C]C1OC=CC1=O(7265) -- name: C4H3O2(7266) - composition: {C: 4, H: 3, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 942.81, 5000.0] - data: - - [2.54529099, 0.0172296973, 4.17289295e-05, -7.22045883e-08, 3.03472941e-11, - -1.47620586e+04, 15.9573551] - - [13.8396235, 6.74274289e-03, -1.1380872e-06, 2.16038393e-10, -2.18942822e-14, - -1.85553437e+04, -46.6886968] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + - group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 485.553 - diameter: 6.297 - note: Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from - Joback method) - note: '[O]C1=COC=C1(7266)' -- name: C5H3O5(7308) - composition: {C: 5, H: 3, O: 5} - thermo: - model: NASA7 - temperature-ranges: [100.0, 927.43, 5000.0] - data: - - [0.347692923, 0.0470311653, 5.79367733e-05, -1.37492412e-07, 6.36587323e-11, - -4.02628683e+04, 29.2388068] - - [32.8768752, -7.47363555e-03, 7.33290692e-06, -1.37367136e-09, 7.96008098e-14, - -4.99862706e+04, -145.136948] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + - group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 618.973 - diameter: 7.482 - note: Epsilon & sigma estimated with Tc=803.86 K, Pc=27.88 bar (from - Joback method) - note: '[O]OC1(C=O)OC=CC1=O(7308)' -- name: C4H3O4(7310) - composition: {C: 4, H: 3, O: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 955.23, 5000.0] - data: - - [1.69730441, 0.0305823529, 4.10493227e-05, -8.44416667e-08, 3.65514143e-11, - -2.47646495e+04, 22.91533] - - [19.1418705, 7.6890991e-03, -1.76057843e-06, 4.02976406e-10, -3.97196595e-14, - -3.03856122e+04, -72.4230806] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + - group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 557.394 - diameter: 6.836 - note: Epsilon & sigma estimated with Tc=723.89 K, Pc=32.92 bar (from - Joback method) - note: '[O]OC1OC=CC1=O(7310)' -- name: C8H11O(7414) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 961.73, 5000.0] - data: - - [0.280379534, 0.0602804994, 2.58964264e-05, -8.01668045e-08, 3.59967942e-11, - -4095.78979, 29.6946606] - - [20.0472186, 0.030761537, -1.025029e-05, 1.86147904e-09, -1.35919977e-13, - -1.03348014e+04, -77.5671198] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + - group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(3-Methylenecyclopentene) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 524.93 - diameter: 7.172 - note: Epsilon & sigma estimated with Tc=681.73 K, Pc=26.85 bar (from - Joback method) - note: C=C1C=C([O])C(CC)C1(7414) -- name: C7H8O(7420) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1134.61, 5000.0] - data: - - [0.750613098, 0.0728018631, -6.56802404e-05, 3.25356594e-08, -6.73625983e-12, - 8412.84446, 28.1723597] - - [11.5821216, 0.0346167129, -1.51988478e-05, 2.87467001e-09, -2.00874383e-13, - 5954.89259, -25.4515031] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cd-CdCs(CCO)) + group(Cds-CdsCsH) + - group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) - transport: - model: gas - geometry: nonlinear - well-depth: 400.527 - diameter: 6.055 - note: Epsilon & sigma estimated with Tc=520.16 K, Pc=34.04 bar (from - Joback method) - note: C=CCC(=C)C=C=O(7420) -- name: C4H5O2(7484) - composition: {C: 4, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 960.34, 5000.0] - data: - - [1.46838333, 0.039911552, 5.88388742e-06, -4.66470034e-08, 2.31080044e-11, - -1.69696905e+04, 21.4294259] - - [18.9099953, 5.92048441e-03, -1.40334027e-06, 3.27075879e-10, -3.20634561e-14, - -2.21022254e+04, -71.2913156] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + - radical(CCCJ=O) - transport: - model: gas - geometry: nonlinear - well-depth: 472.514 - diameter: 6.223 - note: Epsilon & sigma estimated with Tc=613.65 K, Pc=37 bar (from Joback - method) - note: O=[C]CC=CO(7484) -- name: C6H8O(7508) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1048.84, 5000.0] - data: - - [0.595094069, 0.0663934236, -4.98612868e-05, 1.50181994e-08, -3.14124757e-13, - 2.72743579e+04, 26.3748205] - - [15.3199477, 0.0240420482, -9.03610538e-06, 1.61830368e-09, -1.11425496e-13, - 2.34262143e+04, -48.9861412] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + - group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(Cds_S) - transport: - model: gas - geometry: nonlinear - well-depth: 466.198 - diameter: 6.453 - note: Epsilon & sigma estimated with Tc=605.45 K, Pc=32.73 bar (from - Joback method) - note: C=[C]C(C)C=C[O](7508) -- name: C4H3O4(7617) - composition: {C: 4, H: 3, O: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 2564.13, 5000.0] - data: - - [2.82252821, 0.0427797269, -2.42949165e-05, 5.1913458e-09, -3.87095128e-13, - -2.72286417e+04, 11.0225915] - - [33.874221, 7.38478087e-04, -3.44434512e-06, 7.43500536e-10, -4.83251292e-14, - -4.52563137e+04, -172.124637] - note: |- - Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) - + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 529.691 - diameter: 6.859 - note: Epsilon & sigma estimated with Tc=687.91 K, Pc=30.97 bar (from - Joback method) - note: '[O]C1=CC2OOC1O2(7617)' -- name: C8H10O(8037) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 936.11, 5000.0] - data: - - [0.492993957, 0.0472855228, 7.24554312e-05, -1.40184804e-07, 6.06809699e-11, - -3268.20708, 26.5546944] - - [24.9372008, 0.0187675218, -3.51856027e-06, 5.70200294e-10, -4.98529572e-14, - -1.11717098e+04, -107.530915] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 502.812 - diameter: 6.776 - note: Epsilon & sigma estimated with Tc=653.00 K, Pc=30.49 bar (from - Joback method) - note: CC=CC=C1C=CCO1(8037) -- name: C8H10O(8046) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 951.54, 5000.0] - data: - - [-0.191483656, 0.0684310011, 1.0258434e-05, -7.48721856e-08, 3.69006311e-11, - 1.19543975e+04, 29.2450877] - - [25.4022346, 0.0195982699, -5.3838945e-06, 9.79400931e-10, -7.72017924e-14, - 4423.73279, -106.935656] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 479.529 - diameter: 6.479 - note: Epsilon & sigma estimated with Tc=622.76 K, Pc=33.26 bar (from - Joback method) - note: C=CC1OC1=CC=CC(8046) -- name: C8H10O(8231) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 931.11, 5000.0] - data: - - [0.369197346, 0.0432747489, 9.96561513e-05, -1.79188836e-07, 7.70766957e-11, - -4014.03431, 26.9251011] - - [29.6742612, 0.0110764135, 5.87721134e-07, -1.86173319e-10, -1.32858314e-15, - -1.35328135e+04, -134.173247] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- - CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 488.581 - diameter: 6.605 - note: Epsilon & sigma estimated with Tc=634.52 K, Pc=31.99 bar (from - Joback method) - note: C=CC=C1C=CC(C)O1(8231) -- name: C8H10O(8367) - composition: {C: 8, H: 10, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1123.38, 5000.0] - data: - - [0.887799521, 0.0555808875, 6.72783165e-07, -3.00125408e-08, 1.21777008e-11, - -5669.04289, 30.8425459] - - [12.7654695, 0.0414758593, -1.81311321e-05, 3.48265293e-09, -2.47149081e-13, - -1.01162783e+04, -35.7585512] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + - group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) - transport: - model: gas - geometry: nonlinear - well-depth: 492.321 - diameter: 6.647 - note: Epsilon & sigma estimated with Tc=639.38 K, Pc=31.63 bar (from - Joback method) - note: C=CCC1=CC=C(C)O1(8367) -- name: C8H11O(8514) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 988.46, 5000.0] - data: - - [-0.0677360057, 0.0734157038, -1.68992795e-05, -3.20209577e-08, 1.79413647e-11, - -6407.79041, 28.9169007] - - [18.6577432, 0.034065902, -1.24634156e-05, 2.26958258e-09, -1.60774539e-13, - -1.18891974e+04, -70.2069027] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds- - Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentadiene) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 538.29 - diameter: 7.282 - note: Epsilon & sigma estimated with Tc=699.08 K, Pc=26.3 bar (from - Joback method) - note: CCC1=C([O])C=C(C)C1(8514) -- name: C6H8O(8619) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1004.56, 5000.0] - data: - - [2.28965494, 0.021889905, 6.09740829e-05, -8.56524056e-08, 3.14953651e-11, - -1.38943261e+04, 20.9780896] - - [9.73499298, 0.0317650935, -1.27844341e-05, 2.46015635e-09, -1.79202691e-13, - -1.73843129e+04, -24.9006256] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- - CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 492.192 - diameter: 6.392 - note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from - Joback method) - note: CC1CC=CC1=O(8619) -- name: C6H8O(8620) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 953.26, 5000.0] - data: - - [1.10791146, 0.0439018448, 2.8271108e-05, -7.59591395e-08, 3.4214944e-11, - 5677.18408, 21.9460112] - - [19.5188662, 0.0156562378, -4.40076451e-06, 8.22350743e-10, -6.56910092e-14, - -59.6544207, -77.6745532] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- - CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 435.666 - diameter: 5.992 - note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from - Joback method) - note: C=CC1OC1=CC(8620) -- name: C5H6O3(8639) - composition: {C: 5, H: 6, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 944.01, 5000.0] - data: - - [0.382031717, 0.0599312645, -6.65718089e-06, -5.07406854e-08, 2.80361559e-11, - -102.420736, 25.9542981] - - [24.423176, 7.13111049e-03, -7.2649662e-07, 1.31543886e-10, -1.76863884e-14, - -6827.80992, -100.22532] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- - CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 501.016 - diameter: 6.552 - note: Epsilon & sigma estimated with Tc=650.67 K, Pc=33.61 bar (from - Joback method) - note: C=C1OC1C=COO(8639) -- name: C5H6O3(8642) - composition: {C: 5, H: 6, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 980.02, 5000.0] - data: - - [0.14853195, 0.0739802194, -5.87988953e-05, 1.33057553e-08, 2.8799597e-12, - 2249.63839, 29.4827034] - - [19.8881361, 0.0163329025, -5.64733802e-06, 1.01409097e-09, -7.24113507e-14, - -2720.10373, -70.9667998] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds- - Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJO) - transport: - model: gas - geometry: nonlinear - well-depth: 532.259 - diameter: 7.01 - note: Epsilon & sigma estimated with Tc=691.25 K, Pc=29.16 bar (from - Joback method) - note: C=C([O])C=C[CH]OO(8642) -- name: C6H8O(8883) - composition: {C: 6, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 928.77, 5000.0] - data: - - [0.892818212, 0.0423755523, 5.04270381e-05, -1.12856791e-07, 5.11155455e-11, - 4193.9161, 20.9922212] - - [24.8102708, 6.06123684e-03, 1.36367682e-06, -3.23101378e-10, 1.28164285e-14, - -3125.31801, -108.113763] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) - + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 435.666 - diameter: 5.992 - note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from - Joback method) - note: C=CC=C1OC1C(8883) -- name: C8H13O2(10272) - composition: {C: 8, H: 13, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1176.82, 5000.0] - data: - - [-1.43408067, 0.10380853, -7.54559384e-05, 2.28803954e-08, -1.4924048e-12, - -3.03365843e+04, 41.2674243] - - [23.6036353, 0.0378908837, -1.58897402e-05, 2.98921144e-09, -2.09646281e-13, - -3.75580622e+04, -89.246054] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- - Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) - transport: - model: gas - geometry: nonlinear - well-depth: 540.725 - diameter: 7.499 - note: Epsilon & sigma estimated with Tc=702.24 K, Pc=24.19 bar (from - Joback method) - note: CCCCC(O)=CC[C]=O(10272) -- name: C7H13O(10279) - composition: {C: 7, H: 13, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 994.8, 5000.0] - data: - - [-0.49317305, 0.0840774778, -4.00507807e-05, -1.13748318e-08, 1.13431371e-11, - -1.94496855e+04, 32.8379258] - - [19.8970522, 0.0339085105, -1.23807765e-05, 2.23375665e-09, -1.56718015e-13, - -2.50809379e+04, -73.3400272] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + - group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) - transport: - model: gas - geometry: nonlinear - well-depth: 482.62 - diameter: 6.967 - note: Epsilon & sigma estimated with Tc=626.78 K, Pc=26.93 bar (from - Joback method) - note: '[CH2]C=C(O)CCCC(10279)' -- name: C4H6O(10309) - composition: {C: 4, H: 6, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 578.48, 3000.0] - data: - - [3.87319, 7.38066e-03, 1.30378e-04, -2.60397e-07, 1.5354e-10, -1.02603e+04, - 9.08241] - - [3.75418, 0.0379279, -2.59055e-05, 8.53444e-09, -1.06895e-12, -1.07438e+04, - 5.29269] - note: 'Thermo library: 2FFOH_thermo' - transport: - model: gas - geometry: nonlinear - well-depth: 422.415 - diameter: 5.746 - note: Epsilon & sigma estimated with Tc=548.59 K, Pc=42 bar (from Joback - method) - note: C=CC(=C)O(10309) -- name: C4H5O(10382) - composition: {C: 4, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1044.92, 5000.0] - data: - - [2.2462308, 0.0308796472, -2.98714359e-06, -1.65815771e-08, 7.87407442e-12, - 3998.49458, 18.1245877] - - [10.3077015, 0.0168286628, -6.94609006e-06, 1.33911829e-09, -9.67983575e-14, - 1396.1502, -25.5124838] - note: 'Thermo library: CurranPentane + radical(C2JC=O)' - transport: - model: gas - geometry: nonlinear - well-depth: 403.601 - diameter: 5.472 - note: Epsilon & sigma estimated with Tc=524.16 K, Pc=46.47 bar (from - Joback method) - note: '[CH2]C(=O)C=C(10382)' -- name: C7H8O(13162) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 822.96, 5000.0] - data: - - [0.0582197275, 0.0954862431, -1.39939234e-04, 1.21863419e-07, -4.26651306e-11, - 4.43289711e+04, 38.781936] - - [7.40449464, 0.0450808578, -2.12746875e-05, 4.03213158e-09, -2.77212072e-13, - 4.36175824e+04, 7.79594587] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cd-CdCs(CCO)) + group(Cds-(Cdd-O2d)CsH) + group(Cds- - CdsHH) + group(CsJ2_singlet-CsH) + missing(Cdd-CdO2d) - transport: - model: gas - geometry: nonlinear - well-depth: 399.3 - diameter: 5.949 - note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. - This is the fallback method! Try improving transport databases! - note: C=C(C=C=O)C[C]C(13162) -- name: C7H8O3(13179) - composition: {C: 7, H: 8, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 969.59, 5000.0] - data: - - [0.464674641, 0.0461092339, 7.76023254e-05, -1.4077535e-07, 5.81318893e-11, - -1.8380592e+04, 35.3602683] - - [25.1113944, 0.0229615469, -8.07889212e-06, 1.67199573e-09, -1.35670965e-13, - -2.6851405e+04, -101.820521] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds- - CdsCsCs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(Cyclobutane) - transport: - model: gas - geometry: nonlinear - well-depth: 542.081 - diameter: 6.876 - note: Epsilon & sigma estimated with Tc=704.00 K, Pc=31.46 bar (from - Joback method) - note: C=CCC(=C)C1OOC1=O(13179) -- name: C8H11O(13262) - composition: {C: 8, H: 11, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1009.3, 5000.0] - data: - - [-0.175772396, 0.0779874264, -3.29057787e-05, -1.33243256e-08, 1.08282129e-11, - -5570.14858, 27.2856001] - - [17.8672388, 0.0356652188, -1.33809907e-05, 2.42817184e-09, -1.69853133e-13, - -1.06988299e+04, -67.2926082] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- - CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + ring(Cyclopentadiene) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 529.783 - diameter: 7.199 - note: Epsilon & sigma estimated with Tc=688.03 K, Pc=26.79 bar (from - Joback method) - note: CCC1=CC(C)C=C1[O](13262) -- name: C7H8O(13282) - composition: {C: 7, H: 8, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1022.48, 5000.0] - data: - - [1.90748715, 0.0305133209, 4.82478919e-05, -7.47732993e-08, 2.77297018e-11, - -4463.37201, 23.599515] - - [10.5831491, 0.0349164784, -1.44616244e-05, 2.78957368e-09, -2.0206498e-13, - -8241.80781, -28.2495854] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-CdCs(CO)) + group(Cd- - Cd(CO)H) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cds-CdsHH) + ring(Cyclopentane) - transport: - model: gas - geometry: nonlinear - well-depth: 517.355 - diameter: 6.512 - note: Epsilon & sigma estimated with Tc=671.89 K, Pc=35.35 bar (from - Joback method) - note: C=C1CC(C)=CC1=O(13282) -- name: C6H8(14272) - composition: {C: 6, H: 8} - thermo: - model: NASA7 - temperature-ranges: [100.0, 982.46, 5000.0] - data: - - [2.05480921, 0.0286397006, 3.83663674e-05, -6.66297956e-08, 2.64360477e-11, - 2.60818017e+04, 17.9214575] - - [11.4504698, 0.0251393872, -9.35041629e-06, 1.75509978e-09, -1.27608191e-13, - 2.25583988e+04, -35.7768136] - note: |- - Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- - CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) - transport: - model: gas - geometry: nonlinear - well-depth: 413.101 - diameter: 5.831 - note: Epsilon & sigma estimated with Tc=536.50 K, Pc=39.31 bar (from - Joback method) - note: C=CC1C=CC1(14272) -- name: C5H6O3(14455) - composition: {C: 5, H: 6, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 926.58, 5000.0] - data: - - [0.291997913, 0.0623945662, -1.15934726e-05, -4.8835328e-08, 2.86587161e-11, - -839.913451, 25.3190893] - - [24.9973889, 5.19464116e-03, 9.4995127e-07, -2.61768515e-10, 1.26424824e-14, - -7541.08892, -103.441598] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + - group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) - transport: - model: gas - geometry: nonlinear - well-depth: 514.365 - diameter: 6.719 - note: Epsilon & sigma estimated with Tc=668.01 K, Pc=31.99 bar (from - Joback method) - note: OOC=CC=C1CO1(14455) -- name: C5H5O2(14481) - composition: {C: 5, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1501.52, 5000.0] - data: - - [1.18870928, 0.054689199, -4.44352821e-05, 1.77662781e-08, -2.81993406e-12, - -6296.82709, 23.6411038] - - [15.0288752, 0.0178197333, -7.60342137e-06, 1.41325844e-09, -9.72106616e-14, - -1.04531161e+04, -48.7555242] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) - + group(Cdd-CdsCds) + radical(C=COJ) - transport: - model: gas - geometry: nonlinear - well-depth: 507.473 - diameter: 6.498 - note: Epsilon & sigma estimated with Tc=659.06 K, Pc=34.89 bar (from - Joback method) - note: CC(=O)C=C=C[O](14481) -- name: C5H5O2(14491) - composition: {C: 5, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [10.0, 518.38, 3000.0] - data: - - [3.90551, 5.80128e-03, 1.47432e-04, -2.92743e-07, 1.79709e-10, -2.63417e+04, - 11.6629] - - [0.953177, 0.0480804, -3.13279e-05, 9.71242e-09, -1.14974e-12, -2.62976e+04, - 21.4396] - note: 'Thermo library: 2FFOH_thermo_wo_rotors' - transport: - model: gas - geometry: nonlinear - well-depth: 415.341 - diameter: 6.067 - note: Epsilon & sigma estimated with Tc=539.40 K, Pc=35.1 bar (from - Joback method) - note: CC(=O)[CH]C=C=O(14491) -- name: C5H5O2(14579) - composition: {C: 5, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 991.86, 5000.0] - data: - - [2.2684232, 0.0150569562, 8.4762594e-05, -1.1969514e-07, 4.53629553e-11, - -2.45847094e+04, 16.1837536] - - [15.8873166, 0.0182668282, -8.00543268e-06, 1.74742779e-09, -1.40383676e-13, - -3.01458376e+04, -63.8231091] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + - group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(C=CCJCO) - transport: - model: gas - geometry: nonlinear - well-depth: 506.022 - diameter: 6.392 - note: Epsilon & sigma estimated with Tc=657.17 K, Pc=36.55 bar (from - Joback method) - note: CC1=C[CH]C(=O)O1(14579) -- name: C4H5O(14585) - composition: {C: 4, H: 5, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1132.18, 5000.0] - data: - - [2.3202809, 0.0314518649, -1.20023413e-05, -3.66116058e-09, 2.72755682e-12, - 1.24615694e+04, 18.0132584] - - [8.91198057, 0.0180851872, -7.43845001e-06, 1.39193581e-09, -9.74408637e-14, - 1.0333069e+04, -17.4145272] - note: 'Thermo library: CurranPentane + radical(Cds_P)' - transport: - model: gas - geometry: nonlinear - well-depth: 403.601 - diameter: 5.472 - note: Epsilon & sigma estimated with Tc=524.16 K, Pc=46.47 bar (from - Joback method) - note: '[CH]=CC(C)=O(14585)' -- name: C6H6O(14760) - composition: {C: 6, H: 6, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1109.38, 5000.0] - data: - - [1.51544649, 0.0469655971, -2.2489074e-05, -1.35168145e-09, 3.01073491e-12, - 2.09281382e+04, 21.3551796] - - [11.4251121, 0.0244531307, -9.92181307e-06, 1.83603502e-09, -1.27834896e-13, - 1.79160291e+04, -31.1478257] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + - group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) - transport: - model: gas - geometry: nonlinear - well-depth: 411.996 - diameter: 6.129 - note: Epsilon & sigma estimated with Tc=535.06 K, Pc=33.76 bar (from - Joback method) - note: O=C=CC=C1CC1(14760) -- name: C5H5O4(14916) - composition: {C: 5, H: 5, O: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1009.71, 5000.0] - data: - - [0.656133574, 0.0573668953, -1.18627797e-05, -3.13802187e-08, 1.68860587e-11, - -1.34442239e+04, 26.0815934] - - [19.7792525, 0.0180535444, -7.59982504e-06, 1.55162042e-09, -1.18470577e-13, - -1.91637062e+04, -75.5605065] - note: |- - Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs- - CsOsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_3_5_ene_1) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 532.575 - diameter: 7.031 - note: Epsilon & sigma estimated with Tc=691.66 K, Pc=28.91 bar (from - Joback method) - note: '[O]OCC1=CC2OC2O1(14916)' -- name: C6H6O(15175) - composition: {C: 6, H: 6, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1576.18, 5000.0] - data: - - [1.49713546, 0.0499095718, -3.25917494e-05, 1.12628325e-08, -1.62369809e-12, - 2.2879159e+04, 24.9779011] - - [10.8098313, 0.0262759978, -1.01004446e-05, 1.74983502e-09, -1.14829626e-13, - 1.99434607e+04, -24.1877931] - note: |- - Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + - group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) - transport: - model: gas - geometry: nonlinear - well-depth: 392.745 - diameter: 6.015 - note: Epsilon & sigma estimated with Tc=510.06 K, Pc=34.04 bar (from - Joback method) - note: '[CH2]C([CH2])=CC=C=O(15175)' -- name: C6H6O(15289) - composition: {C: 6, H: 6, O: 1} - thermo: - model: NASA7 - temperature-ranges: [10.0, 544.09, 3000.0] - data: - - [3.92456, 4.43827e-03, 1.46061e-04, -2.63717e-07, 1.48717e-10, -3593.72, - 10.702] - - [-0.941348, 0.0554431, -3.65478e-05, 1.14853e-08, -1.37708e-12, -3289.68, - 29.1437] - note: 'Thermo library: 2BF_xmr_2038' - transport: - model: gas - geometry: nonlinear - well-depth: 497.116 - diameter: 6.218 - note: Epsilon & sigma estimated with Tc=645.61 K, Pc=39.01 bar (from - Joback method) - note: C=C1C=CC(=O)C1(15289) -- name: C5H5O4(16142) - composition: {C: 5, H: 5, O: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 989.69, 5000.0] - data: - - [1.30486314, 0.0426293498, 2.03893411e-05, -5.84673709e-08, 2.53390823e-11, - -3.3047613e+04, 27.8595057] - - [16.3053316, 0.0218429732, -8.48993729e-06, 1.66135028e-09, -1.24497184e-13, - -3.79679315e+04, -54.2110561] - note: |- - Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds- - Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentane) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 577.235 - diameter: 7.129 - note: Epsilon & sigma estimated with Tc=749.66 K, Pc=30.06 bar (from - Joback method) - note: CC1=CC(O[O])C(=O)O1(16142) -- name: C5H5O2(16623) - composition: {C: 5, H: 5, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 947.51, 5000.0] - data: - - [1.1485401, 0.0382098077, 4.3540448e-05, -9.89715594e-08, 4.4217414e-11, - -7303.57604, 18.5325798] - - [23.9245326, 3.72001843e-03, 5.24668707e-07, -2.22932197e-11, -1.25475646e-14, - -1.4387539e+04, -104.726458] - note: |- - Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + - group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(C=CCJCO) - transport: - model: gas - geometry: nonlinear - well-depth: 447.686 - diameter: 6.139 - note: Epsilon & sigma estimated with Tc=581.41 K, Pc=36.51 bar (from - Joback method) - note: C=C1[CH]C2OC2O1(16623) -- name: C5H5O4(16667) - composition: {C: 5, H: 5, O: 4} - thermo: - model: NASA7 - temperature-ranges: [100.0, 961.49, 5000.0] - data: - - [0.228860027, 0.0625093445, -8.670789e-06, -4.86883733e-08, 2.66869885e-11, - -1.52380221e+04, 28.0358841] - - [25.0525561, 8.81751483e-03, -2.2557137e-06, 4.94391107e-10, -4.5838984e-14, - -2.23033173e+04, -102.66692] - note: |- - Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds- - Cds)CsOsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_3_5_ene_side) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 523.905 - diameter: 6.905 - note: Epsilon & sigma estimated with Tc=680.40 K, Pc=30.02 bar (from - Joback method) - note: C=C1OC2OC2C1O[O](16667) -- name: C4H5O3(17401) - composition: {C: 4, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 519.4, 5000.0] - data: - - [1.85627937, 0.0546403887, -4.7916371e-05, 4.45552384e-09, 1.79475516e-11, - -5731.80689, 22.6720248] - - [5.98602344, 0.0333352405, -1.67086475e-05, 3.31718284e-09, -2.36876922e-13, - -6302.41933, 4.0904524] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + - group(Cds-CdsHH) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 487.666 - diameter: 6.354 - note: Epsilon & sigma estimated with Tc=633.33 K, Pc=35.86 bar (from - Joback method) - note: C=CC(=O)CO[O](17401) -- name: C4H5O3(17405) - composition: {C: 4, H: 5, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 951.57, 5000.0] - data: - - [1.97492299, 0.0278747573, 4.03865433e-05, -7.65583696e-08, 3.23740323e-11, - -1.2936791e+04, 18.6245475] - - [15.127481, 0.0143556531, -4.14428715e-06, 7.67991747e-10, -6.03699564e-14, - -1.73309617e+04, -54.1125039] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + - group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 514.385 - diameter: 6.858 - note: Epsilon & sigma estimated with Tc=668.03 K, Pc=30.09 bar (from - Joback method) - note: '[O]C1=CCOOC1(17405)' -- name: C4H4O3(18324) - composition: {C: 4, H: 4, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1055.48, 5000.0] - data: - - [2.32646347, 0.0203263302, 5.4119381e-05, -7.75060672e-08, 2.77873346e-11, - -1.63167264e+04, 15.7175082] - - [12.2460201, 0.0250457548, -1.27190299e-05, 2.69078973e-09, -2.03870418e-13, - -2.07675853e+04, -43.8391512] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) - + group(Cds-CdsOsH) + ring(Cyclohexane) - transport: - model: gas - geometry: nonlinear - well-depth: 516.522 - diameter: 6.433 - note: Epsilon & sigma estimated with Tc=670.81 K, Pc=36.6 bar (from - Joback method) - note: O=C1C=COOC1(18324) -- name: C4H5O5(18665) - composition: {C: 4, H: 5, O: 5} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1066.76, 5000.0] - data: - - [0.717036729, 0.0542385998, 1.92475905e-06, -4.17312933e-08, 1.85148743e-11, - -2.55321825e+04, 26.7835922] - - [19.6212985, 0.0237883753, -1.21148231e-05, 2.57507504e-09, -1.95749858e-13, - -3.18661101e+04, -76.423709] - note: |- - Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) - + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclohexanone) + radical(ROOJ) - transport: - model: gas - geometry: nonlinear - well-depth: 585.087 - diameter: 7.397 - note: Epsilon & sigma estimated with Tc=759.85 K, Pc=27.27 bar (from - Joback method) - note: '[O]OC1COOCC1=O(18665)' -- name: C4H4O3(18964) - composition: {C: 4, H: 4, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 789.46, 5000.0] - data: - - [1.54305948, 0.0613676493, -9.62732152e-05, 9.15841236e-08, -3.49310678e-11, - -1.45376018e+04, 25.23142] - - [4.51027515, 0.0330226935, -1.71257793e-05, 3.38996126e-09, -2.39108222e-13, - -1.45913074e+04, 14.2448677] - note: |- - Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cd-Cd(CO)H) + - group(Cds-O2d(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) - transport: - model: gas - geometry: nonlinear - well-depth: 540.193 - diameter: 6.925 - note: Epsilon & sigma estimated with Tc=701.55 K, Pc=30.69 bar (from - Joback method) - note: '[O]CC([O])=CC=O(18964)' -- name: C4H4O3(18981) - composition: {C: 4, H: 4, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1001.59, 5000.0] - data: - - [2.23496113, 0.0246685624, 3.43834225e-05, -6.09179446e-08, 2.40903238e-11, - -3.67721815e+04, 20.9772345] - - [12.570443, 0.0180339104, -7.55992897e-06, 1.53105063e-09, -1.16149549e-13, - -4.05801743e+04, -37.5761303] - note: |- - Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + - ring(Cyclobutane) - transport: - model: gas - geometry: nonlinear - well-depth: 512.653 - diameter: 6.324 - note: Epsilon & sigma estimated with Tc=665.78 K, Pc=38.25 bar (from - Joback method) - note: O=CC1OCC1=O(18981) -- name: C4H4O3(19091) - composition: {C: 4, H: 4, O: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 948.41, 5000.0] - data: - - [1.83301292, 0.0143951506, 1.1494072e-04, -1.73741646e-07, 7.05092205e-11, - -5.58895376e+04, 12.8435585] - - [24.9016453, 1.58381721e-03, 1.5846294e-06, -1.34772276e-10, -1.22620451e-14, - -6.40647334e+04, -117.258291] - note: |- - Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds- - CdsOsH) + group(Cds-CdsOsH) + ring(Cyclohexane) - transport: - model: gas - geometry: nonlinear - well-depth: 516.522 - diameter: 6.433 - note: Epsilon & sigma estimated with Tc=670.81 K, Pc=36.6 bar (from - Joback method) - note: O=C1COC=CO1(19091) - -reactions: -- equation: 2BF_radical_1(4) <=> 2BF_radical_3(8) # Reaction 1 - rate-constant: {A: 5.68355e-13, b: 7.079, Ea: 18.645} - note: |- - Reaction index: Chemkin #1; RMG #69 - Library reaction: 2BF_kinetics_w_rotors - Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); -- equation: 2BF_radical_0(2) <=> 2BF_radical_3(8) # Reaction 2 - rate-constant: {A: 0.247407, b: 3.545, Ea: 9.783} - note: |- - Reaction index: Chemkin #2; RMG #72 - Library reaction: 2BF_kinetics_w_rotors - Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); -- equation: 2BF_radical_1(4) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 3 - rate-constant: {A: 5.93909e-03, b: 3.901, Ea: 2.693} - note: |- - Reaction index: Chemkin #3; RMG #73 - Library reaction: 2BF_kinetics_w_rotors - Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); -- equation: C8H11O(10) <=> 2BF_radical_1(4) # Reaction 4 - rate-constant: {A: 1.70942e+05, b: 1.743, Ea: 2.469} - note: |- - Reaction index: Chemkin #4; RMG #70 - Library reaction: 2BF_kinetics_w_rotors - Flux pairs: C8H11O(10), 2BF_radical_1(4); -- equation: O2(16) + 2BF(1) <=> hydroperoxyl(17) + 2BF_radical_3(8) # Reaction 5 - rate-constant: {A: 2.10782, b: 3.627, Ea: 33.408} - note: |- - Reaction index: Chemkin #5; RMG #55 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); -- equation: O2(16) + H_rad(19) + H_rad(19) <=> OH(18) + OH(18) # Reaction 6 - rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} - note: |- - Reaction index: Chemkin #6; RMG #8 - Library reaction: primaryH2O2 - Flux pairs: O2(16), OH(18); H_rad(19), OH(18); H_rad(19), OH(18); -- equation: O2(16) + H_rad(19) (+M) <=> hydroperoxyl(17) (+M) # Reaction 7 - type: falloff - low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} - high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} - Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} - efficiencies: {H2(23): 1.5, H2O(27): 16.6} - note: |- - Reaction index: Chemkin #7; RMG #14 - Library reaction: primaryH2O2 - Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); -- equation: H_rad(19) + hydroperoxyl(17) <=> OH(18) + OH(18) # Reaction 8 - rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} - note: |- - Reaction index: Chemkin #8; RMG #31 - Library reaction: primaryH2O2 - Flux pairs: hydroperoxyl(17), OH(18); H_rad(19), OH(18); -- equation: 2BF_radical_2(6) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 9 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #9; RMG #6145 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: 2BF_radical_2(6) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 10 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #10; RMG #6146 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 11 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #11; RMG #6147 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 12 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #12; RMG #6149 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: 2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 13 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #13; RMG #6150 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 14 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #14; RMG #6151 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 15 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #15; RMG #6153 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: 2BF_radical_3(8) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 16 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #16; RMG #6154 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 17 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #17; RMG #6155 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 18 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #18; RMG #6157 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: 2BF_radical_0(2) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 19 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #19; RMG #6158 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 20 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #20; RMG #6159 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(10) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 21 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #21; RMG #6161 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H11O(10) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 22 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #22; RMG #6162 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 23 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #23; RMG #6163 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(12) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 24 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #24; RMG #6165 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H11O(12) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 25 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #25; RMG #6166 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(12) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 26 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #26; RMG #6167 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(14) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 27 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #27; RMG #6169 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: C8H11O(14) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 28 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #28; RMG #6170 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(14) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 29 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #29; RMG #6171 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> O2(16) + 2BF(1) # Reaction 30 - rate-constant: {A: 0.02759059, b: 3.802, Ea: 6.324} - note: |- - Reaction index: Chemkin #30; RMG #6173 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_2(6), 2BF(1); - Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> O2(16) + 2BF(1) # Reaction 31 - rate-constant: {A: 0.02759059, b: 3.802, Ea: 6.324} - note: |- - Reaction index: Chemkin #31; RMG #6174 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_1(4), 2BF(1); - Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> O2(16) + 2BF(1) # Reaction 32 - rate-constant: {A: 3.062323, b: 3.295, Ea: 9.354} - note: |- - Reaction index: Chemkin #32; RMG #6175 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); 2BF_radical_0(2), 2BF(1); - Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C8H11O(10) <=> O2(16) + 2BF(1) # Reaction 33 - rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} - note: |- - Reaction index: Chemkin #33; RMG #6176 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C8H11O(10), 2BF(1); - Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C8H11O(12) <=> O2(16) + 2BF(1) # Reaction 34 - rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} - note: |- - Reaction index: Chemkin #34; RMG #6177 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C8H11O(12), 2BF(1); - Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C8H11O(14) <=> O2(16) + 2BF(1) # Reaction 35 - rate-constant: {A: 0.05412435, b: 4.061, Ea: 4.314} - note: |- - Reaction index: Chemkin #35; RMG #6178 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C8H11O(14), 2BF(1); - Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 36 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.98, 0.4816, -0.07874, 1.949e-03] - - [30.25, 0.7855, -0.09914, -8.808e-03] - - [-0.4749, 0.4342, -8.187e-03, -0.01851] - - [-0.2552, 0.1353, 0.03926, -0.01231] - - [-0.07781, -0.01644, 0.03616, -1.176e-04] - - [-1.126e-03, -0.04778, 0.01354, 6.255e-03] - note: |- - Reaction index: Chemkin #36; RMG #6179 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); -- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 37 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.77, 0.4651, -0.07557, 1.401e-03] - - [29.75, 0.7698, -0.09985, -7.803e-03] - - [-0.5095, 0.4375, -0.01329, -0.01736] - - [-0.2709, 0.1447, 0.03594, -0.01255] - - [-0.08596, -0.0101, 0.03612, -1.076e-03] - - [-4.999e-03, -0.04605, 0.015, 5.624e-03] - note: |- - Reaction index: Chemkin #37; RMG #6180 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); -- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 38 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.26, 0.3283, -0.05432, -4.425e-04] - - [25.56, 0.5852, -0.08883, -3.407e-03] - - [-0.3842, 0.4086, -0.04318, -7.912e-03] - - [-0.2687, 0.2102, -5.901e-05, -9.143e-03] - - [-0.1276, 0.06245, 0.02092, -5.644e-03] - - [-0.03849, -9.383e-03, 0.01965, -5.811e-04] - note: |- - Reaction index: Chemkin #38; RMG #6181 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); -- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 39 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.62, 0.5074, -0.08343, 2.735e-03] - - [30.67, 0.8074, -0.09663, -0.01058] - - [-0.4754, 0.4289, -5.697e-04, -0.0199] - - [-0.2496, 0.122, 0.04359, -0.01165] - - [-0.07204, -0.02533, 0.03583, 1.333e-03] - - [2.472e-03, -0.05016, 0.01128, 7.098e-03] - note: |- - Reaction index: Chemkin #39; RMG #6182 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); -- equation: 2BF(1) <=> H_rad(19) + C8H11O(10) # Reaction 40 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-37.5, 1.463, -0.1923, -0.02632] - - [36.94, 0.01495, 0.02573, 0.01324] - - [-0.786, 0.4626, 0.0956, -0.02487] - - [-0.2037, 0.08034, 0.01162, -2.993e-03] - - [-0.01174, -0.08792, 0.01385, 0.01753] - - [0.02372, -0.04869, -3.709e-04, 4.845e-03] - note: |- - Reaction index: Chemkin #40; RMG #6183 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); -- equation: 2BF(1) <=> H_rad(19) + C8H11O(12) # Reaction 41 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.96, 1.437, -0.1971, -0.02516] - - [37.09, 0.03378, 0.03253, 0.01322] - - [-0.7836, 0.4717, 0.09068, -0.02748] - - [-0.2217, 0.07494, 0.01191, -1.464e-03] - - [-0.02213, -0.08764, 0.01629, 0.01718] - - [0.02028, -0.04758, -8.822e-04, 4.548e-03] - note: |- - Reaction index: Chemkin #41; RMG #6184 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); -- equation: 2BF(1) <=> H_rad(19) + C8H11O(14) # Reaction 42 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.8, 1.387, -0.2363, -0.04674] - - [37.06, 0.06523, 0.05575, 0.0262] - - [-0.7337, 0.4831, 0.1039, -0.02075] - - [-0.1903, 0.08106, 0.01395, -1.054e-03] - - [-0.01207, -0.09297, 0.01173, 0.01587] - - [0.0225, -0.05153, -2.775e-03, 3.629e-03] - note: |- - Reaction index: Chemkin #42; RMG #6185 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); -- equation: C8H12O(1300) <=> 2BF(1) # Reaction 43 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.989, 2.549, -0.04053, 1.138e-03] - - [-2.158, 0.9007, -0.04543, -2.196e-03] - - [-1.299, 0.4717, 0.01523, -6.208e-03] - - [-0.6536, 0.1087, 0.03702, -2.074e-03] - - [-0.2337, -0.04891, 0.01877, 3.174e-03] - - [-0.04065, -0.05533, -2.496e-03, 2.848e-03] - note: |- - Reaction index: Chemkin #43; RMG #9523 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), 2BF(1); -- equation: NC3H7(175) + C5H5O(1326) <=> 2BF(1) # Reaction 44 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.21, 0.4745, -0.03242, 7.194e-05] - - [-1.655, 0.8049, -0.04215, -1.858e-03] - - [-1.151, 0.4739, 1.584e-03, -4.089e-03] - - [-0.6371, 0.159, 0.02542, -2.159e-03] - - [-0.2597, -0.01155, 0.01879, 1.563e-03] - - [-0.06384, -0.04614, 1.94e-03, 2.51e-03] - note: |- - Reaction index: Chemkin #44; RMG #9011 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), 2BF(1); C5H5O(1326), 2BF(1); -- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 45 - rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} - note: |- - Reaction index: Chemkin #45; RMG #6730 - Template reaction: H_Abstraction - Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_2(6); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 46 - rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} - note: |- - Reaction index: Chemkin #46; RMG #6731 - Template reaction: H_Abstraction - Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_1(4); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 47 - rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} - note: |- - Reaction index: Chemkin #47; RMG #6732 - Template reaction: H_Abstraction - Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 48 - rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} - note: |- - Reaction index: Chemkin #48; RMG #6733 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(10), 2BF(1); - Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 49 - rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} - note: |- - Reaction index: Chemkin #49; RMG #6734 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(12), 2BF(1); - Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 50 - rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} - note: |- - Reaction index: Chemkin #50; RMG #6735 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_0(2); C8H11O(14), 2BF(1); - Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 51 - rate-constant: {A: 2.573748e-03, b: 4.29, Ea: 7.713} - note: |- - Reaction index: Chemkin #51; RMG #6792 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_1(4); 2BF_radical_2(6), 2BF(1); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 52 - rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} - note: |- - Reaction index: Chemkin #52; RMG #6793 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(10), 2BF(1); - Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 53 - rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} - note: |- - Reaction index: Chemkin #53; RMG #6794 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(12), 2BF(1); - Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 54 - rate-constant: {A: 0.01067566, b: 4.302, Ea: 4.423} - note: |- - Reaction index: Chemkin #54; RMG #6795 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_1(4); C8H11O(14), 2BF(1); - Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 55 - rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} - note: |- - Reaction index: Chemkin #55; RMG #6852 - Template reaction: H_Abstraction - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 56 - rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} - note: |- - Reaction index: Chemkin #56; RMG #6853 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(10), 2BF(1); - Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 57 - rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.288} - note: |- - Reaction index: Chemkin #57; RMG #6854 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(12), 2BF(1); - Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 58 - rate-constant: {A: 0.01067566, b: 4.302, Ea: 4.423} - note: |- - Reaction index: Chemkin #58; RMG #6855 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_2(6); C8H11O(14), 2BF(1); - Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(10) + 2BF(1) # Reaction 59 - rate-constant: {A: 0.0177, b: 4.34, Ea: 36.214} - note: |- - Reaction index: Chemkin #59; RMG #6919 - Template reaction: H_Abstraction - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(10); - From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs - Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] - Euclidian distance = 0 - family: H_Abstraction -- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(12) + 2BF(1) # Reaction 60 - rate-constant: {A: 0.0177, b: 4.34, Ea: 36.346} - note: |- - Reaction index: Chemkin #60; RMG #6920 - Template reaction: H_Abstraction - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF(1), C8H11O(12); - From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs - Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] - Euclidian distance = 0 - family: H_Abstraction -- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 61 - rate-constant: {A: 6.908408e-03, b: 4.34, Ea: -0.244} - note: |- - Reaction index: Chemkin #61; RMG #6921 - Template reaction: H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O(14), 2BF(1); - Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: O2(16) + PB8(20) <=> hydroperoxyl(17) + 2BF(1) # Reaction 62 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.038} - note: |- - Reaction index: Chemkin #62; RMG #6936 - Template reaction: Disproportionation - Flux pairs: O2(16), hydroperoxyl(17); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + PB9(21) <=> hydroperoxyl(17) + 2BF(1) # Reaction 63 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #63; RMG #6937 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: O2(16) + PB10(22) <=> hydroperoxyl(17) + 2BF(1) # Reaction 64 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #64; RMG #6938 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: 2BF_radical_0(2) <=> 2BF_radical_1(4) # Reaction 65 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.319, 1.957, -0.4396, 0.01871] - - [10.21, 0.9566, 0.1123, -0.06398] - - [-0.4949, 0.3458, 0.03977, 2.002e-03] - - [-0.3414, 0.205, 0.0176, -8.206e-03] - - [-0.2013, 0.08722, 0.03044, -7.026e-03] - - [-0.08309, 6.261e-03, 0.02202, 5.461e-04] - note: |- - Reaction index: Chemkin #65; RMG #7474 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); -- equation: 2BF_radical_0(2) <=> 2BF_radical_2(6) # Reaction 66 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.046, 0.8993, -0.1794, 0.0109] - - [9.721, 1.044, -0.0636, 0.03583] - - [-0.2848, 0.4816, -0.1061, -0.02641] - - [-0.3389, 0.2534, -0.03206, -0.01283] - - [-0.1929, 0.1352, 0.01235, -0.01368] - - [-0.07225, 0.05307, 0.01881, -0.01274] - note: |- - Reaction index: Chemkin #66; RMG #7475 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); -- equation: C8H11O(10) <=> 2BF_radical_0(2) # Reaction 67 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.199, 1.814, -0.4282, 0.03445] - - [0.5557, 1.153, 0.04997, -0.07831] - - [-0.7102, 0.4092, 0.06335, -0.0205] - - [-0.3097, 0.1248, 0.0244, -6.17e-03] - - [-0.08841, -6.352e-05, 0.0159, -3.836e-03] - - [-0.02233, -0.01233, 0.01216, -1.77e-03] - note: |- - Reaction index: Chemkin #67; RMG #7616 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), 2BF_radical_0(2); -- equation: C8H11O(14) <=> 2BF_radical_0(2) # Reaction 68 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.859, 1.252, -0.3427, -0.02601] - - [7.473, 1.323, -0.1961, -1.747e-04] - - [-0.4832, 0.4067, 0.1619, -0.05293] - - [-0.4871, 0.3715, 0.03554, -0.02448] - - [-0.2124, 0.0781, 0.01854, 0.01824] - - [-0.08028, -0.01619, 0.02467, 1.129e-03] - note: |- - Reaction index: Chemkin #68; RMG #7683 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), 2BF_radical_0(2); -- equation: C8H11O(12) <=> 2BF_radical_0(2) # Reaction 69 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.889, 1.22, -0.6225, -0.01152] - - [2.886, 1.45, 0.1072, -0.06274] - - [-0.6885, 0.5049, 0.09738, -0.02562] - - [-0.3352, 0.1596, 0.03403, -7.907e-03] - - [-0.1742, 0.02874, 0.0202, -1.726e-03] - - [-0.07498, -3.701e-03, 0.02085, 1.647e-03] - note: |- - Reaction index: Chemkin #69; RMG #7651 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), 2BF_radical_0(2); -- equation: 2BF_radical_2(6) <=> 2BF_radical_1(4) # Reaction 70 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.952, 2.097, -0.1169, -0.02112] - - [11.06, 0.6653, -0.01806, 0.01251] - - [-0.4475, 0.2439, -0.0443, 0.03492] - - [-0.3507, 0.1778, -0.02783, 8.407e-03] - - [-0.2213, 0.13, -3.942e-03, -0.01383] - - [-0.09011, 0.05106, 4.015e-03, -0.01393] - note: |- - Reaction index: Chemkin #70; RMG #7539 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); -- equation: C8H11O(14) <=> 2BF_radical_1(4) # Reaction 71 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.622, 1.581, -0.2981, -9.968e-03] - - [3.719, 1.041, 0.05392, -0.03535] - - [-0.6077, 0.3947, 0.02919, 0.01599] - - [-0.4109, 0.2443, 8.101e-03, -1.174e-03] - - [-0.2631, 0.1415, 0.01325, -4.988e-03] - - [-0.1286, 0.04795, 0.01088, -3.294e-04] - note: |- - Reaction index: Chemkin #71; RMG #7682 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), 2BF_radical_1(4); -- equation: C8H11O(12) <=> 2BF_radical_1(4) # Reaction 72 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.09797, 1.428, -0.5754, -0.01098] - - [4.606, 1.956, 0.2154, -0.07157] - - [-0.02065, 0.2737, 0.1624, 0.03279] - - [0.02009, 0.1051, 0.05102, 6.972e-03] - - [-0.09283, 0.06442, 0.02405, -7.156e-03] - - [-0.1097, -0.0152, 4.847e-03, -2.981e-03] - note: |- - Reaction index: Chemkin #72; RMG #7650 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), 2BF_radical_1(4); -- equation: 2BF_radical_2(6) <=> 2BF_radical_3(8) # Reaction 73 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.8448, 0.8857, 0.0508, -0.03463] - - [7.318, 0.4048, -0.1728, 0.06111] - - [-0.2931, 0.3878, -0.1302, 7.561e-03] - - [-0.2485, 0.2585, -0.05248, -7.485e-03] - - [-0.1404, 0.1481, -0.0159, -0.01865] - - [-0.06004, 0.06877, 1.238e-03, -0.01503] - note: |- - Reaction index: Chemkin #73; RMG #7540 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); -- equation: C8H11O(10) <=> 2BF_radical_2(6) # Reaction 74 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.17, 2.201, -0.1125, -0.0466] - - [3.019, 0.4873, -0.01352, 0.05777] - - [-0.4823, 0.2958, -0.05464, 0.02446] - - [-0.2921, 0.1471, -0.04358, 4.985e-03] - - [-0.1121, 0.07902, -0.02748, -0.01695] - - [-0.03873, 0.04811, -3.356e-03, -0.02009] - note: |- - Reaction index: Chemkin #74; RMG #7615 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), 2BF_radical_2(6); -- equation: C8H11O(14) <=> 2BF_radical_2(6) # Reaction 75 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.121, 0.9665, 0.08212, -7.876e-03] - - [3.278, 0.5669, -0.1856, 0.04579] - - [-0.4239, 0.4844, -0.1007, 5.985e-05] - - [-0.3675, 0.3102, -0.02777, -8.745e-03] - - [-0.2239, 0.1779, -1.241e-03, -0.01497] - - [-0.1058, 0.07938, 7.064e-03, -0.01094] - note: |- - Reaction index: Chemkin #75; RMG #7681 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), 2BF_radical_2(6); -- equation: C8H11O(12) <=> 2BF_radical_2(6) # Reaction 76 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.893, 1.157, -0.1665, -0.06026] - - [4.127, 1.39, -0.1231, 0.03774] - - [-0.295, 0.3376, 4.116e-03, 0.01633] - - [-0.2344, 0.09207, -0.01221, 0.01096] - - [-0.1908, 0.09869, -0.01659, -0.0137] - - [-0.1028, 0.07072, 1.675e-03, -0.01546] - note: |- - Reaction index: Chemkin #76; RMG #7649 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), 2BF_radical_2(6); -- equation: C8H11O(10) <=> 2BF_radical_3(8) # Reaction 77 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.122, 0.6582, -0.1568, -0.03897] - - [4.754, 1.052, -0.1409, 0.06262] - - [-0.0612, 0.5963, -0.1046, 8.982e-04] - - [-0.1439, 0.2526, -0.02004, -0.01662] - - [-0.08427, 0.08503, 7.801e-03, -0.02088] - - [-0.06639, 0.03504, 0.01088, -0.0121] - note: |- - Reaction index: Chemkin #77; RMG #7613 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), 2BF_radical_3(8); -- equation: C8H11O(14) <=> 2BF_radical_3(8) # Reaction 78 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.473, 0.4594, -0.0392, -0.02657] - - [5.117, 1.15, -0.2534, 0.0314] - - [-0.4697, 0.5295, -5.787e-03, -0.03277] - - [-0.3439, 0.291, 0.01887, -0.01944] - - [-0.1839, 0.1145, 0.01857, 5.841e-05] - - [-0.09535, 0.04578, 5.032e-03, 4.969e-03] - note: |- - Reaction index: Chemkin #78; RMG #7680 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), 2BF_radical_3(8); -- equation: C8H11O(12) <=> 2BF_radical_3(8) # Reaction 79 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.7852, 0.3943, -0.3459, -0.08735] - - [5.371, 1.689, -0.09758, 0.01572] - - [-0.1685, 0.2593, 0.02763, 0.02877] - - [-0.1195, 0.1673, -3.838e-03, 6.995e-03] - - [-0.1338, 0.1426, 4.396e-03, -2.427e-03] - - [-0.1023, 0.05862, 6.264e-03, -3.118e-03] - note: |- - Reaction index: Chemkin #79; RMG #7648 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), 2BF_radical_3(8); -- equation: C8H11O(10) <=> C8H11O(12) # Reaction 80 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.258, 2.329, -0.3581, -0.04338] - - [2.451, 1.113, 0.08008, -0.02072] - - [-0.9067, 0.3244, 0.09757, -3.765e-03] - - [-0.3316, 0.03708, 0.03427, 6.844e-03] - - [-0.1008, -0.01615, 4.344e-03, 3.104e-03] - - [-0.03774, -7.877e-03, 4.852e-03, 2.359e-04] - note: |- - Reaction index: Chemkin #80; RMG #7609 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(12); -- equation: C8H11O(10) <=> C8H11O(14) # Reaction 81 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.873, 1.91, -0.1251, -0.05057] - - [7.241, 1.331, -0.2178, 0.03007] - - [-0.5106, 0.1545, 0.1194, -9.942e-03] - - [-0.4859, 0.2721, 0.05403, -0.03481] - - [-0.1385, 0.07486, -0.02397, 0.01316] - - [-0.05295, -0.01513, 0.02971, 2.177e-03] - note: |- - Reaction index: Chemkin #81; RMG #7614 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(14); -- equation: C8H11O(14) <=> C8H11O(12) # Reaction 82 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.022, 0.1357, 0.03857, -0.01183] - - [9.504, 2.241, -0.2421, -0.05965] - - [0.3702, 0.9198, -0.1127, -0.02555] - - [-0.2802, 0.05464, -0.04129, 0.04528] - - [-0.2843, -0.08968, 0.03195, 0.03723] - - [-0.1009, 0.01708, 0.05979, -5.107e-03] - note: |- - Reaction index: Chemkin #82; RMG #7678 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(12); -- equation: H_rad(19) + 2BF(1) <=> PB8(20) # Reaction 83 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.06, 0.4667, -0.08123, 3.387e-05] - - [0.7048, 0.7342, -0.09946, -9.786e-03] - - [-0.2859, 0.3707, -7.005e-03, -0.01456] - - [-0.1834, 0.1255, 0.02831, -6.685e-03] - - [-0.1051, 0.03535, 0.02187, 3.415e-04] - - [-0.06577, 0.01275, 0.01152, 1.512e-03] - note: |- - Reaction index: Chemkin #83; RMG #12311 - PDep reaction: PDepNetwork #114 - Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); -- equation: PB9(21) <=> PB8(20) # Reaction 84 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.752, 0.8651, -0.08493, 0.02974] - - [8.512, 1.144, -0.07952, 9.153e-03] - - [-0.5942, 0.5689, -0.01699, -0.01988] - - [-0.4237, 0.2903, 0.01609, -0.01565] - - [-0.2951, 0.1593, 0.0232, -3.955e-03] - - [-0.1724, 0.0709, 0.01484, 4.789e-04] - note: |- - Reaction index: Chemkin #84; RMG #7746 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), PB8(20); -- equation: H_rad(19) + 2BF(1) <=> PB9(21) # Reaction 85 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.688, 0.477, -9.466e-03, 0.014] - - [0.9944, 0.7377, -0.03575, 0.01446] - - [-0.5545, 0.4397, -0.03063, -0.01242] - - [-0.3471, 0.2352, 2.926e-03, -0.01937] - - [-0.2037, 0.1032, 0.02487, -9.266e-03] - - [-0.09271, 0.01728, 0.02118, 3.089e-04] - note: |- - Reaction index: Chemkin #85; RMG #12312 - PDep reaction: PDepNetwork #114 - Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); -- equation: H_rad(19) + 2BF(1) <=> PB10(22) # Reaction 86 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.849, 0.5426, -0.08269, 0.01442] - - [1.148, 0.7893, -0.05661, -8.187e-03] - - [-0.4616, 0.4434, 0.01247, -0.01824] - - [-0.2856, 0.1826, 0.03403, -0.01172] - - [-0.1167, 0.02648, 0.03132, -3.448e-03] - - [-0.02131, -0.03314, 0.01701, 2.207e-03] - note: |- - Reaction index: Chemkin #86; RMG #12370 - PDep reaction: PDepNetwork #116 - Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); -- equation: O2(16) + 2BF_radical_0(2) <=> 2BF_peroxyl_0(3) # Reaction 87 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.99, 0.2053, -0.07089, 6.926e-03] - - [-0.3094, 0.3689, -0.1226, 8.955e-03] - - [-0.2073, 0.2675, -0.0773, -1.52e-03] - - [-0.126, 0.1568, -0.03173, -9.53e-03] - - [-0.06734, 0.07582, -3.762e-03, -0.01092] - - [-0.03419, 0.0331, 5.549e-03, -7.609e-03] - note: |- - Reaction index: Chemkin #87; RMG #8950 - PDep reaction: PDepNetwork #41 - Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); -- equation: O2(16) + 2BF_radical_1(4) <=> 2BF_peroxyl_1(5) # Reaction 88 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.65, 0.3082, -0.08307, 1.728e-03] - - [-0.58, 0.5322, -0.1326, -2.945e-03] - - [-0.3189, 0.3412, -0.06148, -0.01371] - - [-0.1621, 0.1606, -4.362e-03, -0.01664] - - [-0.07266, 0.05682, 0.01636, -0.01087] - - [-0.03458, 0.02032, 0.01327, -3.83e-03] - note: |- - Reaction index: Chemkin #88; RMG #8958 - PDep reaction: PDepNetwork #42 - Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); -- equation: O2(16) + 2BF_radical_2(6) <=> 2BF_peroxyl_2(7) # Reaction 89 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.5, 0.4389, -0.07324, -3.3e-03] - - [-0.7386, 0.741, -0.1047, -0.01171] - - [-0.4747, 0.4386, -0.02224, -0.01737] - - [-0.2405, 0.1686, 0.03102, -0.01272] - - [-0.1006, 0.031, 0.03559, -2.353e-03] - - [-0.04337, -3.32e-03, 0.01841, 3.706e-03] - note: |- - Reaction index: Chemkin #89; RMG #8968 - PDep reaction: PDepNetwork #43 - Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); -- equation: O2(16) + 2BF_radical_3(8) <=> 2BF_peroxyl_3(9) # Reaction 90 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.43, 0.976, -0.1183, -2.11e-04] - - [-1.419, 0.9844, 0.02059, -0.02772] - - [-0.4798, 0.1308, 0.07944, 6.344e-03] - - [-0.1118, -0.06613, 0.02152, 0.01391] - - [-0.04905, -0.02811, -2.615e-03, 4.235e-03] - - [-0.03428, -4.435e-03, -2.567e-03, 5.186e-04] - note: |- - Reaction index: Chemkin #90; RMG #8978 - PDep reaction: PDepNetwork #44 - Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); -- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(1326) # Reaction 91 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.795, 0.8398, -0.05408, 2.974e-03] - - [1.511, 1.151, -0.01406, -6.733e-03] - - [-0.5492, 0.2601, 0.07402, -4.952e-03] - - [-0.4293, -0.1573, 0.03215, 8.735e-03] - - [-0.1027, -0.1253, -0.02334, 5.56e-03] - - [0.01353, -0.01124, -0.02201, -3.278e-03] - note: |- - Reaction index: Chemkin #91; RMG #9569 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1326); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 92 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.456, -0.6707, -0.1564, 9.507e-03] - - [8.223, 0.843, 0.1554, -0.03061] - - [-0.2507, -0.07342, 0.05004, 0.02686] - - [-0.1351, -0.1197, -0.04226, 3.778e-03] - - [-0.01934, -7.086e-03, -0.01993, -0.0105] - - [5.795e-03, 0.02344, 6.847e-03, -2.638e-03] - note: |- - Reaction index: Chemkin #92; RMG #9013 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), 2BF_radical_2(6); NC3H7(175), H_rad(19); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 93 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.305, -0.717, -0.1498, 0.01201] - - [7.776, 0.8914, 0.1404, -0.03299] - - [-0.2977, -0.06346, 0.05989, 0.02458] - - [-0.156, -0.13, -0.04033, 6.579e-03] - - [-0.02405, -0.0117, -0.02334, -0.01019] - - [5.931e-03, 0.02463, 5.689e-03, -3.667e-03] - note: |- - Reaction index: Chemkin #93; RMG #9014 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), 2BF_radical_1(4); NC3H7(175), H_rad(19); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 94 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.182, -1.077, -0.0685, 5.752e-03] - - [4.55, 1.153, 4.165e-03, -0.01181] - - [-0.3574, 0.158, 0.08823, -2.725e-03] - - [-0.2853, -0.1858, 0.01494, 0.01251] - - [-0.04853, -0.09366, -0.03389, 2.629e-03] - - [0.02033, 0.01235, -0.01697, -5.78e-03] - note: |- - Reaction index: Chemkin #94; RMG #9015 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), 2BF_radical_3(8); NC3H7(175), H_rad(19); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 95 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.018, -0.6131, -0.1614, 5.214e-03] - - [8.606, 0.7823, 0.1704, -0.0254] - - [-0.2374, -0.08517, 0.03717, 0.02841] - - [-0.1236, -0.1071, -0.04356, 1.128e-04] - - [-0.0181, -1.305e-03, -0.0155, -0.01041] - - [3.874e-03, 0.02191, 8.043e-03, -1.281e-03] - note: |- - Reaction index: Chemkin #95; RMG #9016 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), 2BF_radical_0(2); NC3H7(175), H_rad(19); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(10) # Reaction 96 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.9, -0.07233, -0.04477, -0.01986] - - [14.09, 0.08493, 0.0522, 0.02278] - - [-0.4411, 0.01238, 7.826e-03, 3.651e-03] - - [4.634e-03, -0.03927, -0.02319, -9.204e-03] - - [-0.0315, 0.01198, 6.051e-03, 1.37e-03] - - [-0.01667, 5.677e-03, 3.707e-03, 1.803e-03] - note: |- - Reaction index: Chemkin #96; RMG #9017 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C8H11O(10); NC3H7(175), H_rad(19); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(12) # Reaction 97 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.38, -0.07951, -0.04871, -0.02114] - - [14.25, 0.09484, 0.0576, 0.02449] - - [-0.4333, 0.01029, 6.673e-03, 3.279e-03] - - [-0.01897, -0.0407, -0.0238, -9.241e-03] - - [-0.04107, 0.01298, 6.39e-03, 1.287e-03] - - [-0.01787, 5.371e-03, 3.603e-03, 1.825e-03] - note: |- - Reaction index: Chemkin #97; RMG #9018 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C8H11O(12); NC3H7(175), H_rad(19); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(14) # Reaction 98 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.21, -0.1363, -0.0866, -0.04067] - - [14.22, 0.1297, 0.0806, 0.03605] - - [-0.3873, 0.02598, 0.0169, 8.342e-03] - - [0.01599, -0.0357, -0.02048, -7.51e-03] - - [-0.031, 8.141e-03, 3.546e-03, 1.81e-04] - - [-0.01718, 1.582e-03, 1.073e-03, 5.385e-04] - note: |- - Reaction index: Chemkin #98; RMG #9019 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C8H11O(14); NC3H7(175), H_rad(19); -- equation: C8H12O(1334) <=> 2BF(1) # Reaction 99 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.045, 0.6278, -0.06181, 2.826e-03] - - [9.053, 1.041, -0.0822, 8.245e-05] - - [-1.242, 0.5759, -8.752e-03, -6.018e-03] - - [-0.7132, 0.1759, 0.02464, -3.165e-03] - - [-0.2881, -7.161e-03, 0.01293, 1.982e-03] - - [-0.07582, -0.02817, -5.615e-03, 2.038e-03] - note: |- - Reaction index: Chemkin #99; RMG #9303 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), 2BF(1); -- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1334) # Reaction 100 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.039, -0.7977, -0.1215, 3.686e-03] - - [3.47, 1.772, -0.1167, -9.787e-03] - - [-0.6961, 0.6476, 0.03648, -0.01425] - - [-0.6082, 0.01153, 0.04316, -6.437e-04] - - [-0.2036, -0.08305, 1.853e-03, 1.082e-03] - - [-0.03397, -0.01208, -4.401e-03, -3.135e-03] - note: |- - Reaction index: Chemkin #100; RMG #9023 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), C8H12O(1334); C5H5O(1326), C8H12O(1334); -- equation: C8H12O(1300) <=> C8H12O(1334) # Reaction 101 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.594, 2.387, -0.06488, -1.107e-04] - - [-1.038, 0.6714, -0.0995, -4.101e-03] - - [-0.5612, 0.4283, -0.03395, -0.01037] - - [-0.3015, 0.1828, 0.01869, -0.01062] - - [-0.134, 0.03227, 0.03321, -4.365e-03] - - [-0.05156, -0.01604, 0.02042, 1.908e-03] - note: |- - Reaction index: Chemkin #101; RMG #9524 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1334); -- equation: O2(16) + NC3H7(175) <=> NC3H7O2(178) # Reaction 102 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 9.2e+08, b: 0.405, Ea: -4.399} - - {P: 0.1 atm, A: 1.45e+14, b: -0.984, Ea: -1.711} - - {P: 1.0 atm, A: 2.09e+13, b: -0.499, Ea: -0.938} - - {P: 10.0 atm, A: 1.15e+20, b: -2.42, Ea: 2.451} - - {P: 100.0 atm, A: 2.07e+16, b: -1.3, Ea: 0.803} - note: |- - Reaction index: Chemkin #102; RMG #697 - Library reaction: CurranPentane - Flux pairs: O2(16), NC3H7O2(178); NC3H7(175), NC3H7O2(178); -- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 103 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.19, 0.03006, -0.2735, 0.01578] - - [17.1, 1.757, 0.07796, -0.05294] - - [-0.5855, 0.2323, 0.1039, 3.565e-04] - - [-0.3137, -0.1217, 0.02404, 2.607e-03] - - [-0.08611, -0.05514, 7.055e-04, 3.798e-03] - - [-0.03302, 0.01524, -1.889e-03, 5.226e-03] - note: |- - Reaction index: Chemkin #103; RMG #9312 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_2(6); -- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 104 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.03, -0.03594, -0.2626, 0.01705] - - [16.68, 1.797, 0.0584, -0.05274] - - [-0.6333, 0.2534, 0.1067, -1.171e-03] - - [-0.3405, -0.1221, 0.02582, 2.919e-03] - - [-0.09357, -0.05802, 1.042e-03, 2.7e-03] - - [-0.03347, 0.01474, -1.155e-03, 4.987e-03] - note: |- - Reaction index: Chemkin #104; RMG #9313 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_1(4); -- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 105 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.56, -0.5614, -0.1548, 7.254e-03] - - [13.86, 1.922, -0.09181, -0.02144] - - [-0.6784, 0.522, 0.08036, -0.01652] - - [-0.512, -0.07461, 0.0466, 1.996e-03] - - [-0.1507, -0.08596, 1.787e-03, -3.988e-04] - - [-0.02761, -1.268e-04, 1.205e-03, -1.681e-03] - note: |- - Reaction index: Chemkin #105; RMG #9314 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_3(8); -- equation: C8H12O(1334) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 106 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.76, 0.116, -0.2839, 0.01308] - - [17.44, 1.708, 0.1008, -0.05154] - - [-0.5736, 0.2051, 0.1002, 1.671e-03] - - [-0.2947, -0.1222, 0.02189, 2.581e-03] - - [-0.08058, -0.05184, -1.091e-04, 5.373e-03] - - [-0.03349, 0.01554, -2.944e-03, 5.265e-03] - note: |- - Reaction index: Chemkin #106; RMG #9315 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), 2BF_radical_0(2); -- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(10) # Reaction 107 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.9, 1.044, -0.2537, -5.4e-03] - - [22.66, 0.9021, 0.1457, -0.04122] - - [-0.7155, 0.1128, 0.09587, 0.01487] - - [-0.07955, -0.1205, -0.01596, 0.01348] - - [-0.05471, -0.02265, -0.01397, 3.457e-03] - - [-0.04201, 0.01474, -2.064e-03, -4.338e-03] - note: |- - Reaction index: Chemkin #107; RMG #9316 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(10); -- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(12) # Reaction 108 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.18, 0.9979, -0.284, -0.01261] - - [22.83, 0.9706, 0.185, -0.03867] - - [-0.5725, 0.07288, 0.0748, 0.0157] - - [-0.09677, -0.1053, -7.128e-03, 0.01372] - - [-0.02671, -0.02945, -0.01739, 3.334e-03] - - [-0.03644, 0.01904, -5.511e-04, -4.176e-03] - note: |- - Reaction index: Chemkin #108; RMG #9317 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(12); -- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(14) # Reaction 109 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.2, 0.975, -0.2949, -0.02576] - - [22.79, 0.9482, 0.171, -0.02856] - - [-0.663, 0.1273, 0.1049, 0.01863] - - [-0.06882, -0.1158, -0.01235, 0.01523] - - [-0.05409, -0.02592, -0.01581, 2.733e-03] - - [-0.04246, 0.01082, -4.57e-03, -5.39e-03] - note: |- - Reaction index: Chemkin #109; RMG #9318 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(14); -- equation: NC3H7(175) <=> IC3H7(176) # Reaction 110 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.907, 0.3604, -0.06482, 1.534e-03] - - [11.27, 0.6056, -0.09101, -4.778e-03] - - [-0.3663, 0.365, -0.02389, -0.01232] - - [-0.2033, 0.1518, 0.01581, -9.091e-03] - - [-0.08308, 0.03194, 0.02035, -1.407e-03] - - [-0.02147, -0.01021, 9.945e-03, 2.773e-03] - note: |- - Reaction index: Chemkin #110; RMG #7785 - PDep reaction: PDepNetwork #39 - Flux pairs: NC3H7(175), IC3H7(176); -- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 111 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.51, 1.354, -0.1549, 7.911e-03] - - [6.868, 0.8262, 0.1596, -0.02829] - - [-0.164, -0.09159, 0.0432, 0.02754] - - [-0.1184, -0.1151, -0.04461, 1.651e-03] - - [-0.01924, 1.801e-04, -0.0169, -0.01072] - - [2.95e-03, 0.0241, 8.602e-03, -1.62e-03] - note: |- - Reaction index: Chemkin #111; RMG #9570 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_2(6); -- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 112 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.376, 1.31, -0.1491, 0.01047] - - [6.433, 0.874, 0.146, -0.031] - - [-0.2106, -0.08412, 0.05303, 0.02576] - - [-0.1389, -0.1254, -0.0435, 4.388e-03] - - [-0.02358, -3.508e-03, -0.0203, -0.0107] - - [3.104e-03, 0.02565, 7.82e-03, -2.63e-03] - note: |- - Reaction index: Chemkin #112; RMG #9571 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_1(4); -- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 113 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.103, 0.9652, -0.07458, 6.661e-03] - - [3.369, 1.148, 0.01487, -0.01407] - - [-0.2921, 0.1066, 0.09162, -5.396e-04] - - [-0.2584, -0.1946, 4.635e-03, 0.01355] - - [-0.04073, -0.07572, -0.03705, 4.695e-04] - - [0.0176, 0.02248, -0.01282, -6.618e-03] - note: |- - Reaction index: Chemkin #113; RMG #9572 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_3(8); -- equation: C8H12O(1300) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 114 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.05, 1.409, -0.1591, 3.67e-03] - - [7.241, 0.7662, 0.1731, -0.02286] - - [-0.1515, -0.1005, 0.03056, 0.0285] - - [-0.1075, -0.1024, -0.04496, -1.834e-03] - - [-0.01854, 4.871e-03, -0.01256, -0.0103] - - [9.717e-04, 0.02211, 9.344e-03, -3.323e-04] - note: |- - Reaction index: Chemkin #114; RMG #9573 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), 2BF_radical_0(2); -- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(10) # Reaction 115 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.75, 1.931, -0.04303, -0.01916] - - [12.63, 0.08227, 0.05066, 0.02221] - - [-0.3724, 0.01085, 6.883e-03, 3.24e-03] - - [0.0162, -0.03793, -0.02248, -9.002e-03] - - [-0.03242, 0.01223, 6.273e-03, 1.532e-03] - - [-0.01905, 5.468e-03, 3.606e-03, 1.789e-03] - note: |- - Reaction index: Chemkin #115; RMG #9574 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(10); -- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(12) # Reaction 116 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.24, 1.924, -0.04685, -0.02041] - - [12.79, 0.09191, 0.05592, 0.0239] - - [-0.3642, 8.717e-03, 5.713e-03, 2.858e-03] - - [-7.183e-03, -0.03931, -0.02308, -9.051e-03] - - [-0.04203, 0.01324, 6.639e-03, 1.468e-03] - - [-0.02028, 5.167e-03, 3.505e-03, 1.814e-03] - note: |- - Reaction index: Chemkin #116; RMG #9575 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(12); -- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(14) # Reaction 117 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.06, 1.868, -0.08408, -0.03961] - - [12.76, 0.127, 0.07907, 0.03552] - - [-0.3188, 0.02367, 0.01549, 7.73e-03] - - [0.02743, -0.03472, -0.02, -7.429e-03] - - [-0.03188, 8.486e-03, 3.815e-03, 3.47e-04] - - [-0.01948, 1.533e-03, 1.065e-03, 5.577e-04] - note: |- - Reaction index: Chemkin #117; RMG #9576 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(14); -- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1619) # Reaction 118 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.49, -3.078e-03, -2.142e-03, -1.203e-03] - - [22.05, -2.939e-03, -2.044e-03, -1.146e-03] - - [-1.319, -5.168e-05, -3.508e-05, -1.872e-05] - - [-0.2968, 6.173e-04, 4.29e-04, 2.403e-04] - - [-0.1356, 3.495e-04, 2.426e-04, 1.355e-04] - - [-0.0481, -7.02e-05, -4.899e-05, -2.767e-05] - note: |- - Reaction index: Chemkin #118; RMG #9453 - PDep reaction: PDepNetwork #47 - Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); -- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1619) # Reaction 119 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.77, 0.8224, -0.1541, 2.944e-03] - - [-0.5747, 0.825, -0.01852, -0.03904] - - [-0.3211, 0.2413, 0.06247, -8.84e-03] - - [-0.1476, 0.05633, 0.03813, 6.328e-03] - - [-0.06646, 6.416e-03, 0.01716, 5.822e-03] - - [-0.0194, -0.01316, 6.054e-03, 3.966e-03] - note: |- - Reaction index: Chemkin #119; RMG #9496 - PDep reaction: PDepNetwork #46 - Flux pairs: O2(16), C5H5O3(1619); C5H5O(1326), C5H5O3(1619); -- equation: R1_44(40) + R1_44(40) <=> H_rad(19) + C2H5(127) # Reaction 120 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 4.74e+12, b: 0.105, Ea: 10.664} - - {P: 0.1 atm, A: 2.57e+13, b: -0.096, Ea: 11.406} - - {P: 1.0 atm, A: 3.1e+14, b: -0.362, Ea: 13.373} - - {P: 10.0 atm, A: 2.15e+10, b: 0.885, Ea: 13.533} - - {P: 100.0 atm, A: 103.2, b: 3.23, Ea: 11.236} - note: |- - Reaction index: Chemkin #120; RMG #320 - Library reaction: CurranPentane - Flux pairs: R1_44(40), C2H5(127); R1_44(40), H_rad(19); -- equation: H_rad(19) + IC3H7(176) <=> R1_44(40) + C2H5(127) # Reaction 121 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #121; RMG #657 - Library reaction: CurranPentane - Flux pairs: IC3H7(176), C2H5(127); H_rad(19), R1_44(40); -- equation: H_rad(19) + NC3H7(175) <=> R1_44(40) + C2H5(127) # Reaction 122 - rate-constant: {A: 3.7e+24, b: -2.92, Ea: 12.505} - note: |- - Reaction index: Chemkin #122; RMG #4314 - Library reaction: JetSurF2.0 - Flux pairs: NC3H7(175), C2H5(127); H_rad(19), R1_44(40); -- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1621) # Reaction 123 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.41, 1.662, -0.1207, -0.01467] - - [-1.392, 0.3656, 0.1222, 8.768e-03] - - [-0.2231, -5.719e-03, 5.455e-03, 5.32e-03] - - [0.03773, -0.01785, -6.701e-03, -4.923e-04] - - [0.01419, -3.961e-03, -1.883e-03, -1.9e-04] - - [-0.02089, -1.267e-03, -1.535e-04, 1.965e-04] - note: |- - Reaction index: Chemkin #123; RMG #8987 - PDep reaction: PDepNetwork #48 - Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); -- equation: O2(16) + C5H5O(1326) <=> C5H5O3(1621) # Reaction 124 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.41, 1.66, -0.1201, -0.01444] - - [-1.393, 0.3679, 0.1215, 8.477e-03] - - [-0.223, -5.876e-03, 5.541e-03, 5.341e-03] - - [0.03764, -0.01806, -6.659e-03, -4.523e-04] - - [0.01398, -4.012e-03, -1.873e-03, -1.755e-04] - - [-0.02103, -1.273e-03, -1.505e-04, 1.935e-04] - note: |- - Reaction index: Chemkin #124; RMG #9455 - PDep reaction: PDepNetwork #47 - Flux pairs: O2(16), C5H5O3(1621); C5H5O(1326), C5H5O3(1621); -- equation: 2BF(1) <=> C2H5(127) + C6H7O(1325) # Reaction 125 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.35, 0.3454, -0.0612, 5.044e-04] - - [26.59, 0.6063, -0.09699, -3.016e-03] - - [-0.6457, 0.4043, -0.04145, -9.567e-03] - - [-0.3437, 0.19, 6.223e-03, -0.01074] - - [-0.1403, 0.04332, 0.02485, -5.683e-03] - - [-0.03746, -0.01814, 0.01935, 3.926e-04] - note: |- - Reaction index: Chemkin #125; RMG #6212 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), C2H5(127); 2BF(1), C6H7O(1325); -- equation: NC3H7(175) + C5H5O(1326) <=> C2H5(127) + C6H7O(1325) # Reaction 126 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.52, -0.9889, -0.09385, 0.01076] - - [5.051, 1.108, 0.03608, -0.02168] - - [-0.5561, 0.0788, 0.09532, 2.662e-03] - - [-0.3126, -0.1765, -3.241e-03, 0.01527] - - [-0.07265, -0.06457, -0.03645, -9.958e-04] - - [2.426e-03, 0.01896, -0.01042, -6.89e-03] - note: |- - Reaction index: Chemkin #126; RMG #9048 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C6H7O(1325); NC3H7(175), C2H5(127); -- equation: C8H12O(1334) <=> C2H5(127) + C6H7O(1325) # Reaction 127 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.17, -0.443, -0.19, 0.01324] - - [14.26, 1.898, -0.06466, -0.03224] - - [-0.8425, 0.4283, 0.09514, -0.01449] - - [-0.5135, -0.0951, 0.03967, 3.039e-03] - - [-0.158, -0.07554, 6.461e-04, -1.212e-03] - - [-0.04057, 7.075e-03, 1.353e-03, -1.694e-04] - note: |- - Reaction index: Chemkin #127; RMG #9346 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), C2H5(127); C8H12O(1334), C6H7O(1325); -- equation: C8H12O(1300) <=> C2H5(127) + C6H7O(1325) # Reaction 128 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.3107, 1.05, -0.09828, 0.0109] - - [3.779, 1.097, 0.04717, -0.02309] - - [-0.4781, 0.03796, 0.09394, 5.601e-03] - - [-0.2929, -0.179, -0.01235, 0.01496] - - [-0.06811, -0.05003, -0.03683, -3.208e-03] - - [4.067e-04, 0.02529, -6.29e-03, -7.028e-03] - note: |- - Reaction index: Chemkin #128; RMG #9604 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C2H5(127); C8H12O(1300), C6H7O(1325); -- equation: C6H7O(1785) <=> C6H7O(1325) # Reaction 129 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.439, 2.023, -0.06556, -0.01228] - - [1.245, 0.2823, -3.384e-03, 0.0105] - - [-0.3387, 0.1713, -0.03649, -2.417e-03] - - [-0.1708, 0.1249, -0.02626, -3.134e-03] - - [-0.13, 0.08437, -0.01344, -3.259e-03] - - [-0.07937, 0.04948, -4.079e-03, -3.118e-03] - note: |- - Reaction index: Chemkin #129; RMG #10046 - PDep reaction: PDepNetwork #92 - Flux pairs: C6H7O(1785), C6H7O(1325); -- equation: NC3H7O2(178) <=> C3H6OOH1-3(195) # Reaction 130 - rate-constant: {A: 3.566e+06, b: 1.6, Ea: 21.0} - note: |- - Reaction index: Chemkin #130; RMG #700 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), C3H6OOH1-3(195); -- equation: C8H12O(1732) <=> 2BF(1) # Reaction 131 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.003, 2.017, -0.3259, 0.02332] - - [-1.877, 1.632, 0.08664, -0.06567] - - [-1.266, 0.2242, 0.1141, -8.113e-04] - - [-0.5283, -0.09856, 0.0207, 7.449e-03] - - [-0.08025, -0.02804, -7.327e-03, 1.452e-03] - - [0.04544, 0.0343, 3.239e-04, -1.297e-04] - note: |- - Reaction index: Chemkin #131; RMG #10728 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), 2BF(1); -- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(1326) # Reaction 132 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.413, 0.3382, -0.2976, 0.01002] - - [0.4218, 1.701, 0.1618, -0.05892] - - [-0.5521, 0.06562, 0.1121, 0.01253] - - [-0.356, -0.1645, -6.778e-04, 0.01303] - - [-0.08454, -0.03088, -0.01513, 5.032e-03] - - [3.746e-03, 0.028, -2.257e-03, 1.779e-04] - note: |- - Reaction index: Chemkin #132; RMG #10732 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1326); -- equation: C8H12O(1732) <=> C8H12O(1334) # Reaction 133 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.828, 2.763, -0.1463, 0.01318] - - [-1.439, 0.9286, -0.04897, -0.03897] - - [-0.5866, 0.2638, 0.08517, -0.02365] - - [-0.2003, -0.01923, 0.0594, 0.01084] - - [-0.07454, -0.03322, 6.128e-03, 0.01459] - - [-0.04836, 5.843e-03, -8.785e-03, 2.48e-03] - note: |- - Reaction index: Chemkin #133; RMG #10570 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1334); -- equation: C8H12O(1732) <=> C8H12O(1300) # Reaction 134 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.752, 2.883, -0.1434, 0.01102] - - [0.325, 1.004, -9.43e-03, -0.04401] - - [-0.2032, 0.191, 0.1054, -0.01246] - - [-0.2148, -0.09117, 0.04098, 0.02183] - - [-0.06208, -0.05524, -0.01627, 0.01292] - - [9.167e-03, 7.977e-03, -0.01498, -3.552e-03] - note: |- - Reaction index: Chemkin #134; RMG #10729 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1300); -- equation: 2BF(1) <=> C8H12O(1331) # Reaction 135 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.85, 2.23, -0.2215, -0.02575] - - [31.93, 1.104, 0.03182, 2.724e-03] - - [-0.7408, 0.4136, 0.01337, -4.81e-03] - - [-0.3047, 0.1022, 0.03813, -0.01159] - - [-0.05042, -0.03478, 0.02642, -1.514e-03] - - [0.02518, -0.04979, 8.343e-03, 5.083e-03] - note: |- - Reaction index: Chemkin #135; RMG #6218 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), C8H12O(1331); -- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1331) # Reaction 136 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.1, 1.264, -0.2722, -0.03876] - - [9.651, 0.8853, 0.286, 0.01368] - - [-0.4587, -0.07655, 0.02307, 0.03172] - - [-0.1666, -0.08974, -0.03672, -2.285e-03] - - [-1.689e-03, -0.01124, -0.0146, -8.497e-03] - - [0.02403, 0.01239, 2.593e-03, -2.065e-03] - note: |- - Reaction index: Chemkin #136; RMG #9054 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), C8H12O(1331); C5H5O(1326), C8H12O(1331); -- equation: C8H12O(1334) <=> C8H12O(1331) # Reaction 137 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.83, 2.027, -0.409, -0.02306] - - [18.46, 1.774, 0.2291, -0.02301] - - [-0.7724, 0.1997, 0.08785, 5.009e-03] - - [-0.3336, -0.1018, 0.02444, 3.103e-03] - - [-0.06723, -0.05527, -1.202e-03, 6.806e-03] - - [-0.01531, 8.816e-03, -6.694e-03, 3.234e-03] - note: |- - Reaction index: Chemkin #137; RMG #9352 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), C8H12O(1331); -- equation: C8H12O(1300) <=> C8H12O(1331) # Reaction 138 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.096, 3.291, -0.2649, -0.039] - - [8.237, 0.8666, 0.2839, 0.01575] - - [-0.3652, -0.09191, 0.01648, 0.03081] - - [-0.1484, -0.08668, -0.03762, -3.633e-03] - - [-2.383e-03, -5.439e-03, -0.01239, -8.469e-03] - - [0.02141, 0.01325, 3.74e-03, -1.478e-03] - note: |- - Reaction index: Chemkin #138; RMG #9610 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1331); -- equation: C5H5O3(1620) <=> O2(16) + C5H5O(1326) # Reaction 139 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.406, 1.947, -0.03114, -0.01248] - - [0.4672, 0.05853, 0.03346, 0.01238] - - [-0.2073, -5.601e-03, -3.02e-03, -7.877e-04] - - [-0.09479, -2.462e-03, -1.157e-03, -1.78e-04] - - [-6.123e-03, -1.876e-03, -9.973e-04, -3.566e-04] - - [0.02477, -4.55e-04, -4.162e-04, -3.244e-04] - note: |- - Reaction index: Chemkin #139; RMG #10430 - PDep reaction: PDepNetwork #95 - Flux pairs: C5H5O3(1620), O2(16); C5H5O3(1620), C5H5O(1326); -- equation: C5H5O3(1620) <=> C5H5O3(1619) # Reaction 140 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.58, 3.972, -0.01957, -0.01075] - - [22.47, -9.606e-03, -6.541e-03, -3.52e-03] - - [-1.476, 1.483e-03, 1.009e-03, 5.42e-04] - - [-0.5346, 7.671e-03, 5.188e-03, 2.753e-03] - - [-0.2662, 7.079e-03, 4.775e-03, 2.52e-03] - - [-0.05787, 2.224e-03, 1.487e-03, 7.696e-04] - note: |- - Reaction index: Chemkin #140; RMG #10439 - PDep reaction: PDepNetwork #95 - Flux pairs: C5H5O3(1620), C5H5O3(1619); -- equation: C5H5O3(1620) <=> C5H5O3(1621) # Reaction 141 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.05, 3.997, -2.385e-03, -1.339e-03] - - [23.16, -3.085e-03, -2.147e-03, -1.206e-03] - - [-1.394, -3.28e-04, -2.268e-04, -1.257e-04] - - [-0.2231, 5.381e-04, 3.728e-04, 2.076e-04] - - [-0.2166, 3.286e-04, 2.279e-04, 1.271e-04] - - [-0.1033, -5.404e-05, -3.79e-05, -2.159e-05] - note: |- - Reaction index: Chemkin #141; RMG #10441 - PDep reaction: PDepNetwork #95 - Flux pairs: C5H5O3(1620), C5H5O3(1621); -- equation: C5H5O3(1621) <=> C5H5O3(1619) # Reaction 142 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.51, 3.977, -0.0158, -8.718e-03] - - [26.91, -6.069e-03, -4.158e-03, -2.266e-03] - - [-1.481, 6.3e-04, 4.243e-04, 2.231e-04] - - [-0.4589, 5.298e-03, 3.599e-03, 1.928e-03] - - [-0.3948, 5.256e-03, 3.57e-03, 1.91e-03] - - [-0.2374, 1.549e-03, 1.047e-03, 5.547e-04] - note: |- - Reaction index: Chemkin #142; RMG #10392 - PDep reaction: PDepNetwork #89 - Flux pairs: C5H5O3(1621), C5H5O3(1619); -- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 143 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #143; RMG #7122 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: 2BF_radical_3(8) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 144 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 1.173} - note: |- - Reaction index: Chemkin #144; RMG #7129 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 145 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 3.266} - note: |- - Reaction index: Chemkin #145; RMG #7185 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(1422) # Reaction 146 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.639, 0.4148, 0.2616, -0.02297] - - [12.31, 0.4847, -0.3388, 0.07701] - - [-0.1446, 0.2781, -0.1266, 1.449e-03] - - [-0.254, 0.2535, -0.04421, -0.03171] - - [-0.1127, 0.09276, 0.02036, -0.02961] - - [-0.02567, 0.01456, 0.02998, -0.01489] - note: |- - Reaction index: Chemkin #146; RMG #7514 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1422); -- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(1422) # Reaction 147 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.12, 0.3236, -0.0799, 2.098e-03] - - [14.29, 0.5591, -0.1265, -2.125e-03] - - [-0.2019, 0.3564, -0.05509, -0.01284] - - [-0.147, 0.1589, 2.9e-03, -0.01567] - - [-0.06502, 0.04193, 0.02279, -9.25e-03] - - [-0.02477, 2.997e-03, 0.01601, -1.297e-03] - note: |- - Reaction index: Chemkin #147; RMG #7547 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1422); -- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(1422) # Reaction 148 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.124, -0.6279, -0.1797, 6.827e-03] - - [14.47, 1.088, -0.2226, -6.663e-04] - - [0.2055, 0.6454, -1.995e-03, -0.05341] - - [-0.2311, 0.2982, 0.07626, -0.01428] - - [-0.1408, 0.0446, 0.05383, 2.84e-03] - - [-0.04467, -0.02541, 5.938e-03, 2.961e-03] - note: |- - Reaction index: Chemkin #148; RMG #7971 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1422); -- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(1422) # Reaction 149 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.36, 0.02786, -0.05947, -0.03003] - - [15.72, 0.9081, -0.1456, 0.03074] - - [0.4736, 0.3928, -0.08785, 8.447e-04] - - [-0.06072, 0.2109, 0.01076, -0.03184] - - [-0.1366, 0.08628, 0.05579, -0.02296] - - [-0.08202, 4.899e-03, 0.03381, -6.107e-04] - note: |- - Reaction index: Chemkin #149; RMG #8112 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1422); -- equation: C8H11O(10) <=> H_rad(19) + C8H10O(1422) # Reaction 150 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.429, 0.3041, 0.04455, -0.05012] - - [8.075, 0.5877, -0.2241, 0.09284] - - [0.2045, 0.4257, -0.09416, -0.01743] - - [-0.1089, 0.2052, 1.663e-03, -0.0352] - - [-0.06111, 0.04417, 0.03913, -0.02808] - - [-0.03883, 1.28e-04, 0.02819, -5.87e-03] - note: |- - Reaction index: Chemkin #150; RMG #8536 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1422); -- equation: C8H11O(12) <=> H_rad(19) + C8H10O(1422) # Reaction 151 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.045, -0.2279, -0.1868, -0.05804] - - [8.489, 1.155, -0.1038, 0.03283] - - [0.4771, 0.3158, -0.03222, 7.724e-03] - - [-0.09114, 0.1801, 0.02012, -0.01575] - - [-0.1666, 0.063, 0.04414, -0.01598] - - [-0.09026, 7.799e-03, 0.01704, -4.057e-03] - note: |- - Reaction index: Chemkin #151; RMG #8677 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1422); -- equation: C8H11O(14) <=> H_rad(19) + C8H10O(1422) # Reaction 152 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.918, -0.8621, -0.08042, 0.01195] - - [8.219, 1.406, -0.2974, -0.02928] - - [-0.04194, 0.732, 0.03092, -0.04431] - - [-0.3653, 0.2127, 0.08348, -2.572e-03] - - [-0.1974, 7.122e-03, 0.02584, 0.01131] - - [-0.04498, -0.01599, -5.079e-03, 4.191e-03] - note: |- - Reaction index: Chemkin #152; RMG #8815 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1422); -- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 153 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.461, -1.372, -0.09192, -4.505e-03] - - [2.512, 0.9512, -0.09516, -0.01967] - - [-1.934e-03, 0.3748, 0.03849, -0.02158] - - [-0.191, 0.01289, 0.07034, -1.885e-03] - - [-0.01351, -0.05386, 0.02936, 0.01195] - - [0.04317, -9.781e-03, -1.919e-03, 8.539e-03] - note: |- - Reaction index: Chemkin #153; RMG #8972 - PDep reaction: PDepNetwork #43 - Flux pairs: 2BF_radical_2(6), C8H10O(1422); O2(16), hydroperoxyl(17); -- equation: O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 154 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.895, -0.2989, -0.1447, -0.03663] - - [4.106, 0.3536, 0.1541, 0.0243] - - [0.1261, -0.06212, -0.01128, 0.01184] - - [0.03742, -0.01438, -0.01045, -3.967e-03] - - [0.02506, 0.01691, 7.347e-03, 8.324e-04] - - [6.604e-03, 3.325e-03, 3.101e-03, 1.906e-03] - note: |- - Reaction index: Chemkin #154; RMG #8981 - PDep reaction: PDepNetwork #44 - Flux pairs: 2BF_radical_3(8), C8H10O(1422); O2(16), hydroperoxyl(17); -- equation: hydroperoxyl(17) + C8H10O(1422) <=> 2BF_peroxyl_2(7) # Reaction 155 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.095, 0.429, -0.06592, -4.434e-03] - - [4.591, 0.7369, -0.0977, -0.01192] - - [-0.2799, 0.4587, -0.02644, -0.01533] - - [-0.2076, 0.1912, 0.02579, -0.01157] - - [-0.09434, 0.03818, 0.03592, -2.803e-03] - - [-0.03702, -8.982e-03, 0.02157, 3.327e-03] - note: |- - Reaction index: Chemkin #155; RMG #27132 - PDep reaction: PDepNetwork #288 - Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1422), 2BF_peroxyl_2(7); -- equation: hydroperoxyl(17) + C8H10O(1422) <=> 2BF_peroxyl_3(9) # Reaction 156 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.1, 1.627, -0.1712, -0.03672] - - [3.896, 0.4013, 0.1617, 0.0158] - - [-0.01663, -0.02837, 8.863e-03, 0.01811] - - [-0.0153, -0.01634, -8.06e-03, -3.772e-04] - - [-0.0634, 0.01332, 4.716e-03, -1.226e-04] - - [-0.04441, 2.487e-03, 2.351e-03, 1.335e-03] - note: |- - Reaction index: Chemkin #156; RMG #27142 - PDep reaction: PDepNetwork #289 - Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(1422), 2BF_peroxyl_3(9); -- equation: C8H12O(1331) <=> H_rad(19) + C8H11O(14) # Reaction 157 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.322, 0.02246, -0.01125, 3.954e-03] - - [4.938, 0.04244, -0.02093, 7.126e-03] - - [-0.02414, 0.0364, -0.01719, 5.316e-03] - - [-0.03104, 0.02942, -0.01304, 3.426e-03] - - [-0.0252, 0.02302, -9.489e-03, 1.968e-03] - - [-0.01796, 0.01747, -6.648e-03, 9.614e-04] - note: |- - Reaction index: Chemkin #157; RMG #10576 - PDep reaction: PDepNetwork #97 - Flux pairs: C8H12O(1331), H_rad(19); C8H12O(1331), C8H11O(14); -- equation: C8H12O(1732) <=> C8H12O(1331) # Reaction 158 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.611, 2.677, -0.3479, -0.03143] - - [4.236, 1.501, 0.2864, -0.01845] - - [0.04809, -0.1081, 0.0669, 0.02373] - - [-0.1802, -0.1366, -0.0247, 0.01354] - - [-7.295e-03, -0.01078, -0.02157, -1.773e-03] - - [0.03049, 0.0206, -1.587e-03, -6.173e-03] - note: |- - Reaction index: Chemkin #158; RMG #10730 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1331); -- equation: C8H12O(1732) <=> C2H5(127) + C6H7O(1325) # Reaction 159 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.273, 0.499, -0.2926, 3.149e-03] - - [1.361, 1.63, 0.1898, -0.05177] - - [-0.3123, -0.02616, 0.09879, 0.01748] - - [-0.2861, -0.1654, -0.01402, 0.01331] - - [-0.06923, -0.01808, -0.01808, 3.718e-03] - - [-3.491e-04, 0.02778, -1.779e-03, -2.153e-03] - note: |- - Reaction index: Chemkin #159; RMG #10731 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C2H5(127); C8H12O(1732), C6H7O(1325); -- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 160 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.451, 0.7095, -0.2859, -4.095e-03] - - [3.412, 1.479, 0.2208, -0.04141] - - [0.1118, -0.1021, 0.07708, 0.02139] - - [-0.1382, -0.1513, -0.02846, 0.01241] - - [-0.02371, -7.421e-03, -0.01968, -5.277e-05] - - [7.527e-03, 0.02546, 2.857e-04, -4.754e-03] - note: |- - Reaction index: Chemkin #160; RMG #10733 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_2(6); -- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 161 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.446, 0.68, -0.2863, -3.074e-03] - - [3.11, 1.506, 0.2172, -0.04276] - - [0.05043, -0.09623, 0.08019, 0.02104] - - [-0.158, -0.1545, -0.02705, 0.01257] - - [-0.02834, -8.665e-03, -0.01984, 4.964e-04] - - [6.92e-03, 0.02576, -1.483e-04, -4.553e-03] - note: |- - Reaction index: Chemkin #161; RMG #10734 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_1(4); -- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 162 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.558, 0.4553, -0.2906, 5.584e-03] - - [1.471, 1.667, 0.1841, -0.05351] - - [-0.2095, -5.302e-03, 0.103, 0.01668] - - [-0.2346, -0.1726, -0.01171, 0.01341] - - [-0.04531, -0.0236, -0.0187, 4.041e-03] - - [0.01098, 0.02754, -2.791e-03, -1.743e-03] - note: |- - Reaction index: Chemkin #162; RMG #10735 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_3(8); -- equation: C8H12O(1732) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 163 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.83, 0.7516, -0.2846, -5.463e-03] - - [3.629, 1.44, 0.2253, -0.0395] - - [0.1343, -0.1103, 0.0726, 0.0219] - - [-0.1282, -0.1474, -0.03053, 0.01212] - - [-0.02252, -5.61e-03, -0.01947, -9.201e-04] - - [6.526e-03, 0.02511, 9.438e-04, -5.004e-03] - note: |- - Reaction index: Chemkin #163; RMG #10736 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), 2BF_radical_0(2); -- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(10) # Reaction 164 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.2, 1.315, -0.2276, -0.01682] - - [7.701, 0.777, 0.1982, -0.02499] - - [-0.03283, -0.04235, 0.04738, 0.03234] - - [0.02072, -0.1249, -0.04904, 9.938e-04] - - [-0.01698, 9.991e-03, -0.01121, -9.378e-03] - - [-0.01308, 0.02444, 0.01009, -1.449e-03] - note: |- - Reaction index: Chemkin #164; RMG #10737 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(10); -- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(12) # Reaction 165 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.595, 1.704, -0.1457, -0.04519] - - [7.089, 0.278, 0.12, 0.02449] - - [0.2638, -6.579e-03, 4.527e-04, 3.181e-03] - - [-4.366e-03, -0.02435, -5.2e-03, 8.909e-04] - - [-0.0244, -9.475e-04, -4.525e-04, 1.558e-03] - - [-0.01646, 5.685e-03, -1.179e-04, -1.282e-03] - note: |- - Reaction index: Chemkin #165; RMG #10738 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(12); -- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(14) # Reaction 166 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.51, 1.259, -0.2619, -0.03379] - - [7.838, 0.8202, 0.2225, -0.01346] - - [0.0168, -0.03523, 0.05289, 0.03486] - - [0.03153, -0.1224, -0.04698, 2.346e-03] - - [-0.01556, 7.856e-03, -0.01266, -9.995e-03] - - [-0.013, 0.02149, 8.169e-03, -2.39e-03] - note: |- - Reaction index: Chemkin #166; RMG #10739 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(14); -- equation: C6H7O(1325) <=> C6H7O(1786) # Reaction 167 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.604, 0.3784, -0.08793, 3.053e-03] - - [6.966, 0.6574, -0.1369, -2.871e-03] - - [-0.2476, 0.4437, -0.06359, -0.01417] - - [-0.2003, 0.2412, -0.01039, -0.01435] - - [-0.1143, 0.1055, 0.01078, -7.459e-03] - - [-0.0532, 0.03355, 0.01271, -1.303e-03] - note: |- - Reaction index: Chemkin #167; RMG #9911 - PDep reaction: PDepNetwork #90 - Flux pairs: C6H7O(1325), C6H7O(1786); -- equation: C6H7O(1785) <=> C6H7O(1786) # Reaction 168 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.541, 0.3628, -0.08652, 3.691e-03] - - [7.967, 0.6341, -0.1366, -9.944e-04] - - [-0.1366, 0.4348, -0.06699, -0.01219] - - [-0.1484, 0.2418, -0.01424, -0.01342] - - [-0.1446, 0.1091, 8.68e-03, -7.612e-03] - - [-0.09859, 0.03665, 0.01222, -1.823e-03] - note: |- - Reaction index: Chemkin #168; RMG #10070 - PDep reaction: PDepNetwork #92 - Flux pairs: C6H7O(1785), C6H7O(1786); -- equation: C8H12O(1825) <=> 2BF(1) # Reaction 169 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.407, 0.9531, -0.4074, -0.01292] - - [12.69, 2.196, -0.1501, -0.03609] - - [-1.253, 0.1511, 0.2926, -0.02864] - - [-0.6929, 7.257e-03, -0.01056, 0.01585] - - [-0.1638, -9.137e-05, -7.156e-03, 4.956e-03] - - [-0.02517, 0.0644, 0.023, -0.01049] - note: |- - Reaction index: Chemkin #169; RMG #11382 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), 2BF(1); -- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1825) # Reaction 170 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.815, -0.3295, -0.4904, -0.02769] - - [8.482, 2.093, 0.2449, -0.05264] - - [-0.6387, 0.1497, 0.1002, 0.01987] - - [-0.4791, -0.1315, 0.01713, 2.9e-03] - - [-0.2324, -0.01698, 0.014, 7.221e-03] - - [-0.09139, 0.03182, 6.008e-03, 8.357e-03] - note: |- - Reaction index: Chemkin #170; RMG #10128 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), C8H12O(1825); C5H5O(1326), C8H12O(1825); -- equation: C8H12O(1825) <=> C8H12O(1334) # Reaction 171 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.884, 1.837, -0.4006, 0.01554] - - [13.29, 1.425, 0.02218, -0.08449] - - [-0.8724, 0.3314, 0.1249, -0.01068] - - [-0.3386, 0.02059, 0.06768, 0.01306] - - [-0.1986, 0.02099, 0.01813, 8.589e-03] - - [-0.1349, 0.03545, 3.369e-03, 2.134e-03] - note: |- - Reaction index: Chemkin #171; RMG #11381 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), C8H12O(1334); -- equation: C8H12O(1300) <=> C8H12O(1825) # Reaction 172 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.829, 2.233, -0.3412, -0.02914] - - [6.057, 1.412, 0.09077, -0.03625] - - [-0.5701, 0.2731, 0.09679, 1.587e-04] - - [-0.4071, -0.05613, 0.05639, 9.519e-03] - - [-0.2262, -0.03801, 0.01487, 0.01412] - - [-0.09248, 0.011, -5.198e-03, 6.566e-03] - note: |- - Reaction index: Chemkin #172; RMG #10158 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1825); -- equation: C8H12O(1732) <=> C8H12O(1825) # Reaction 173 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.28, 3.45, -0.2363, -0.03981] - - [-1.09, 0.4504, 0.1428, -0.01644] - - [-0.2606, 0.01103, 0.03534, 0.02456] - - [-0.117, -4.198e-03, 3.04e-03, 7.184e-03] - - [-0.1136, 0.02772, 9.652e-03, 1.605e-04] - - [-0.08195, 0.01522, 8.399e-03, 2.211e-03] - note: |- - Reaction index: Chemkin #173; RMG #10571 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1825); -- equation: 2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 174 - rate-constant: {A: 4.2106e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #174; RMG #11099 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 4.0 -- equation: 2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1) # Reaction 175 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #175; RMG #11100 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 176 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #176; RMG #11105 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1) # Reaction 177 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #177; RMG #11106 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1422) + 2BF(1) # Reaction 178 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #178; RMG #11115 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1422) + 2BF(1) # Reaction 179 - rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} - note: |- - Reaction index: Chemkin #179; RMG #11116 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + C8H11O(10) <=> C8H10O(1422) + 2BF(1) # Reaction 180 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #180; RMG #11121 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1422) + 2BF(1) # Reaction 181 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #181; RMG #11122 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + C8H11O(12) <=> C8H10O(1422) + 2BF(1) # Reaction 182 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #182; RMG #11127 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1422) + 2BF(1) # Reaction 183 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #183; RMG #11128 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + C8H11O(14) <=> C8H10O(1422) + 2BF(1) # Reaction 184 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #184; RMG #11133 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1422) + 2BF(1) # Reaction 185 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #185; RMG #11134 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + NC3H7(175) <=> hydroperoxyl(17) + C3H6(177) # Reaction 186 - rate-constant: {A: 3.0e-19, b: 0.0, Ea: 3.0} - note: |- - Reaction index: Chemkin #186; RMG #661 - Library reaction: CurranPentane - Flux pairs: NC3H7(175), C3H6(177); O2(16), hydroperoxyl(17); -- equation: NC3H7O2(178) <=> hydroperoxyl(17) + C3H6(177) # Reaction 187 - rate-constant: {A: 6.24e+08, b: 1.25, Ea: 29.6} - note: |- - Reaction index: Chemkin #187; RMG #742 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), hydroperoxyl(17); NC3H7O2(178), C3H6(177); -- equation: hydroperoxyl(17) + C3H6(177) <=> O2(16) + IC3H7(176) # Reaction 188 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.013 atm, A: 1.02e+07, b: 1.16, Ea: 10.273} - - {P: 0.9869 atm, A: 1.31e+20, b: -2.58, Ea: 19.078} - - {P: 9.87 atm, A: 4.14e+28, b: -4.92, Ea: 26.212} - - {P: 98.69 atm, A: 8.87e+22, b: -3.09, Ea: 26.586} - note: |- - Reaction index: Chemkin #188; RMG #758 - Library reaction: CurranPentane - Flux pairs: C3H6(177), IC3H7(176); hydroperoxyl(17), O2(16); -- equation: H_rad(19) + C3H6(177) <=> NC3H7(175) # Reaction 189 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 7.99e+81, b: -23.161, Ea: 22.239} - - {P: 0.04 atm, A: 4.24e+68, b: -18.427, Ea: 19.665} - - {P: 1.0 atm, A: 1.04e+49, b: -11.5, Ea: 15.359} - - {P: 10.0 atm, A: 6.2e+41, b: -8.892, Ea: 14.637} - note: |- - Reaction index: Chemkin #189; RMG #761 - Library reaction: CurranPentane -- equation: H_rad(19) + C3H6(177) <=> NC3H7(175) # Reaction 190 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 1.85e+26, b: -5.83, Ea: 3.866} - - {P: 0.04 atm, A: 2.82e+30, b: -6.49, Ea: 5.471} - - {P: 1.0 atm, A: 3.78e+28, b: -5.57, Ea: 5.625} - - {P: 10.0 atm, A: 1.46e+25, b: -4.28, Ea: 5.248} - - {P: 100.0 atm, A: 7.24e+26, b: -4.21, Ea: 6.825} - - {P: 100.0 atm, A: 4.22e+27, b: -4.39, Ea: 9.346} - note: |- - Reaction index: Chemkin #190; RMG #761 - Library reaction: CurranPentane -- equation: H_rad(19) + C3H6(177) <=> IC3H7(176) # Reaction 191 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 1.35e+44, b: -10.68, Ea: 8.196} - - {P: 0.04 atm, A: 2.11e+57, b: -14.23, Ea: 15.147} - - {P: 1.0 atm, A: 3.26e+61, b: -14.94, Ea: 20.161} - - {P: 10.0 atm, A: 5.3e+56, b: -13.12, Ea: 20.667} - - {P: 100.0 atm, A: 1.11e+50, b: -10.8, Ea: 20.202} - note: |- - Reaction index: Chemkin #191; RMG #763 - Library reaction: CurranPentane -- equation: H_rad(19) + C3H6(177) <=> IC3H7(176) # Reaction 192 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 2.17e+130, b: -32.58, Ea: 136.14} - - {P: 0.04 atm, A: 2.25e+29, b: -5.84, Ea: 4.242} - - {P: 1.0 atm, A: 1.06e+30, b: -5.63, Ea: 5.613} - - {P: 10.0 atm, A: 6.11e+26, b: -4.44, Ea: 5.182} - - {P: 100.0 atm, A: 2.73e+23, b: -3.26, Ea: 4.597} - note: |- - Reaction index: Chemkin #192; RMG #763 - Library reaction: CurranPentane -- equation: NC3H7(175) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1) # Reaction 193 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.1} - note: |- - Reaction index: Chemkin #193; RMG #7207 - Template reaction: Disproportionation - Flux pairs: NC3H7(175), C3H6(177); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) <=> C3H6(177) + C5H5O(1326) # Reaction 194 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.128, 0.6409, -0.1495, 0.01315] - - [5.794, 0.81, -0.08946, -0.03303] - - [-0.3024, 0.2898, 0.05877, -0.03417] - - [-0.1801, 0.08942, 0.0523, -3.863e-03] - - [-0.103, 0.03778, 0.02128, 6.488e-03] - - [-0.04543, 5.358e-03, 0.01068, 4.794e-03] - note: |- - Reaction index: Chemkin #194; RMG #7483 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), C3H6(177); 2BF_radical_1(4), C5H5O(1326); -- equation: C8H11O(10) <=> C3H6(177) + C5H5O(1326) # Reaction 195 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.4952, 0.2563, -0.6022, -0.04195] - - [6.787, 1.212, 0.3476, -0.01848] - - [0.06777, 0.2507, 0.0968, 6.614e-03] - - [-0.09173, 0.09278, 0.01246, -0.0141] - - [-0.05177, 0.01341, 0.01474, 2.434e-03] - - [-0.04059, -0.01461, 0.01437, 0.01307] - note: |- - Reaction index: Chemkin #195; RMG #7619 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C3H6(177); C8H11O(10), C5H5O(1326); -- equation: 2BF_radical_0(2) <=> C3H6(177) + C5H5O(1326) # Reaction 196 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.287, 0.1394, -0.4353, 0.01071] - - [11.37, 1.042, 0.1406, -0.06339] - - [-0.244, 0.31, 0.05243, 3.762e-04] - - [-0.1912, 0.1695, 0.02503, -9.81e-03] - - [-0.08391, 0.06571, 0.03475, -3.352e-03] - - [-0.03504, -6.56e-03, 0.0216, 5.241e-03] - note: |- - Reaction index: Chemkin #196; RMG #7947 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C3H6(177); 2BF_radical_0(2), C5H5O(1326); -- equation: 2BF_radical_2(6) <=> C3H6(177) + C5H5O(1326) # Reaction 197 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.89, 0.2263, -0.1076, -0.01991] - - [12.18, 0.7736, -0.02181, 0.01645] - - [-0.2028, 0.2624, -0.06135, 0.02555] - - [-0.1989, 0.1693, -0.02857, -4.701e-03] - - [-0.101, 0.1133, 9.466e-03, -0.02049] - - [-0.03937, 0.0343, 0.01748, -0.01477] - note: |- - Reaction index: Chemkin #197; RMG #8251 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), C3H6(177); 2BF_radical_2(6), C5H5O(1326); -- equation: C3H6(177) + C5H5O(1326) <=> 2BF_radical_3(8) # Reaction 198 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.848, -1.246, -0.1867, -0.01467] - - [11.72, 1.47, -0.1497, 8.274e-03] - - [0.2431, 0.5433, -0.09288, -6.519e-03] - - [0.02104, 0.2095, 4.46e-03, -0.02504] - - [-0.03108, 0.0855, 0.03781, -0.01561] - - [-0.05956, 0.03008, 0.02008, -4.134e-03] - note: |- - Reaction index: Chemkin #198; RMG #15446 - PDep reaction: PDepNetwork #139 - Flux pairs: C3H6(177), 2BF_radical_3(8); C5H5O(1326), 2BF_radical_3(8); -- equation: C8H11O(12) <=> C3H6(177) + C5H5O(1326) # Reaction 199 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1452, -0.2346, -0.5602, -0.0267] - - [5.888, 1.926, 0.2789, -0.05696] - - [0.3458, 0.09594, 0.1532, 0.04361] - - [0.1863, 0.03672, 0.03111, 3.992e-03] - - [-0.0303, 0.06599, 0.01384, -8.585e-03] - - [-0.1075, 1.126e-03, 1.766e-03, -3.314e-04] - note: |- - Reaction index: Chemkin #199; RMG #8654 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C3H6(177); C8H11O(12), C5H5O(1326); -- equation: C8H11O(14) <=> C3H6(177) + C5H5O(1326) # Reaction 200 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.483, -0.2194, -0.292, -0.01598] - - [4.844, 1.218, 0.06424, -0.03139] - - [-0.4066, 0.4175, 0.02961, 0.01323] - - [-0.287, 0.2215, 0.01586, -6.878e-03] - - [-0.1525, 0.1097, 0.02376, -4.878e-03] - - [-0.07276, 0.01811, 0.01664, 2.427e-03] - note: |- - Reaction index: Chemkin #200; RMG #8792 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), C5H5O(1326); -- equation: C8H12O(1825) <=> C8H12O(1331) # Reaction 201 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.8, 2.053, -0.5591, -0.05279] - - [18.63, 2.019, 0.411, -0.04032] - - [-0.3151, -0.07933, 0.1014, 0.04293] - - [-0.3415, -0.1353, -0.01297, 0.01863] - - [-0.151, 0.01482, -8.263e-03, 2.21e-03] - - [-0.0642, 0.03409, 4.282e-03, -2.207e-03] - note: |- - Reaction index: Chemkin #201; RMG #11384 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), C8H12O(1331); -- equation: C8H12O(1825) <=> C2H5(127) + C6H7O(1325) # Reaction 202 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.7, -0.2424, -0.5024, -5.244e-03] - - [15.83, 2.169, 0.2688, -0.09295] - - [-0.6367, 0.04065, 0.1486, 0.03654] - - [-0.4392, -0.1625, -2.816e-03, 0.01664] - - [-0.2021, 0.01307, -1.315e-03, 5.535e-03] - - [-0.09275, 0.04587, 7.152e-03, 2.158e-03] - note: |- - Reaction index: Chemkin #202; RMG #11385 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), C2H5(127); C8H12O(1825), C6H7O(1325); -- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 203 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.6, 0.05482, -0.4921, -0.02165] - - [17.79, 2.027, 0.3345, -0.06814] - - [-0.2492, -0.07299, 0.1178, 0.04194] - - [-0.3017, -0.1515, -0.01764, 0.01711] - - [-0.1659, 0.01844, -6.089e-03, 3.713e-03] - - [-0.08684, 0.03964, 6.519e-03, -5.898e-04] - note: |- - Reaction index: Chemkin #203; RMG #11387 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_2(6); -- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 204 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.57, 0.01264, -0.4926, -0.01933] - - [17.49, 2.059, 0.327, -0.07142] - - [-0.3103, -0.0626, 0.1225, 0.04153] - - [-0.3217, -0.1547, -0.01586, 0.01725] - - [-0.1703, 0.01758, -5.907e-03, 4.135e-03] - - [-0.08768, 0.04034, 6.32e-03, -2.953e-04] - note: |- - Reaction index: Chemkin #204; RMG #11388 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_1(4); -- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 205 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.51, -0.2985, -0.4965, 1.063e-04] - - [15.92, 2.205, 0.255, -0.09686] - - [-0.5517, 0.07853, 0.1589, 0.03556] - - [-0.4029, -0.1679, -1.296e-03, 0.01709] - - [-0.1828, 7.634e-03, -7.999e-04, 5.363e-03] - - [-0.08366, 0.04516, 6.432e-03, 2.846e-03] - note: |- - Reaction index: Chemkin #205; RMG #11389 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_3(8); -- equation: C8H12O(1825) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 206 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.0, 0.1157, -0.4902, -0.02471] - - [17.99, 1.981, 0.3443, -0.0635] - - [-0.228, -0.08682, 0.1112, 0.04258] - - [-0.2916, -0.1479, -0.02036, 0.01682] - - [-0.165, 0.01954, -6.378e-03, 3.02e-03] - - [-0.08737, 0.03858, 6.782e-03, -9.913e-04] - note: |- - Reaction index: Chemkin #206; RMG #11390 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), 2BF_radical_0(2); -- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(10) # Reaction 207 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.75, 0.938, -0.4033, -0.0597] - - [22.11, 1.111, 0.337, -6.812e-03] - - [-0.3909, -0.03465, 0.06108, 0.04408] - - [-0.13, -0.126, -0.04567, 4.642e-03] - - [-0.1587, 0.03032, -6.274e-04, -5.192e-03] - - [-0.1007, 0.03049, 0.01313, 4.996e-04] - note: |- - Reaction index: Chemkin #207; RMG #11391 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(10); -- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(12) # Reaction 208 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.17, 1.539, -0.2342, -0.07107] - - [20.27, 0.3523, 0.1616, 0.02448] - - [-0.4697, 0.01744, 0.02765, 0.0211] - - [-0.1844, -1.167e-03, 9.876e-04, 5.113e-03] - - [-0.1399, 0.02149, 6.297e-03, 9.519e-04] - - [-0.08947, 0.0109, 4.174e-03, 1.471e-03] - note: |- - Reaction index: Chemkin #208; RMG #11392 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(12); -- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(14) # Reaction 209 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.06, 0.8772, -0.4392, -0.07674] - - [22.25, 1.155, 0.3609, 3.865e-03] - - [-0.3407, -0.02678, 0.06709, 0.04676] - - [-0.119, -0.1227, -0.04309, 6.164e-03] - - [-0.1574, 0.02822, -2.03e-03, -5.76e-03] - - [-0.1007, 0.02733, 0.01109, -4.514e-04] - note: |- - Reaction index: Chemkin #209; RMG #11393 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(14); -- equation: NC3H7(175) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1) # Reaction 210 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #210; RMG #11526 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C3H6(177); NC3H7(175), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + 2BF_radical_2(6) <=> C3H6(177) + 2BF(1) # Reaction 211 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #211; RMG #11527 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: NC3H7(175) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1) # Reaction 212 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #212; RMG #11528 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + 2BF_radical_1(4) <=> C3H6(177) + 2BF(1) # Reaction 213 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #213; RMG #11529 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: IC3H7(176) + 2BF_radical_3(8) <=> C3H6(177) + 2BF(1) # Reaction 214 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #214; RMG #11530 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: NC3H7(175) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1) # Reaction 215 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #215; RMG #11531 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + 2BF_radical_0(2) <=> C3H6(177) + 2BF(1) # Reaction 216 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #216; RMG #11532 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: NC3H7(175) + C8H11O(10) <=> C3H6(177) + 2BF(1) # Reaction 217 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #217; RMG #11533 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + C8H11O(10) <=> C3H6(177) + 2BF(1) # Reaction 218 - rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 1.453} - note: |- - Reaction index: Chemkin #218; RMG #11534 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 6.0 -- equation: NC3H7(175) + C8H11O(12) <=> C3H6(177) + 2BF(1) # Reaction 219 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #219; RMG #11535 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + C8H11O(12) <=> C3H6(177) + 2BF(1) # Reaction 220 - rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 1.441} - note: |- - Reaction index: Chemkin #220; RMG #11536 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 6.0 -- equation: NC3H7(175) + C8H11O(14) <=> C3H6(177) + 2BF(1) # Reaction 221 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #221; RMG #11537 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + C8H11O(14) <=> C3H6(177) + 2BF(1) # Reaction 222 - rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 1.483} - note: |- - Reaction index: Chemkin #222; RMG #11538 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 6.0 -- equation: H_rad(19) + C2H4(103) (+M) <=> C2H5(127) (+M) # Reaction 223 - type: falloff - low-P-rate-constant: {A: 1.419e+39, b: -6.642, Ea: 5.769} - high-P-rate-constant: {A: 9.569e+08, b: 1.463, Ea: 1.355} - Troe: {A: -0.569, T3: 299.0, T1: -9150.0, T2: 152.0} - efficiencies: {H2O(27): 6.0, H2(23): 2.0, CO(108): 1.5, P1_44(41): 2.0} - note: |- - Reaction index: Chemkin #223; RMG #315 - Library reaction: CurranPentane - Flux pairs: H_rad(19), C2H5(127); C2H4(103), C2H5(127); -- equation: O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103) # Reaction 224 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.04 atm, A: 2.094e+09, b: 0.49, Ea: -0.391} - - {P: 1.0 atm, A: 1.843e+07, b: 1.13, Ea: -0.721} - - {P: 10.0 atm, A: 7.561e+14, b: -1.01, Ea: 4.749} - note: |- - Reaction index: Chemkin #224; RMG #336 - Library reaction: CurranPentane - Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); -- equation: O2(16) + C2H5(127) <=> hydroperoxyl(17) + C2H4(103) # Reaction 225 - rate-constant: {A: 6.609, b: 3.51, Ea: 14.16} - note: |- - Reaction index: Chemkin #225; RMG #337 - Library reaction: CurranPentane - Flux pairs: C2H5(127), C2H4(103); O2(16), hydroperoxyl(17); -- equation: H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103) # Reaction 226 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 1.54e+09, b: 1.35, Ea: 2.542} - - {P: 0.04 atm, A: 7.88e+10, b: 0.87, Ea: 3.6} - - {P: 1.0 atm, A: 2.67e+12, b: 0.47, Ea: 5.431} - - {P: 10.0 atm, A: 9.25e+22, b: -2.6, Ea: 12.898} - - {P: 100.0 atm, A: 1.32e+23, b: -2.42, Ea: 16.5} - note: |- - Reaction index: Chemkin #226; RMG #762 - Library reaction: CurranPentane -- equation: H_rad(19) + C3H6(177) <=> R1_44(40) + C2H4(103) # Reaction 227 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 10.0 atm, A: 1.24e+05, b: 2.52, Ea: 3.679} - - {P: 100.0 atm, A: 2510.0, b: 2.91, Ea: 3.981} - note: |- - Reaction index: Chemkin #227; RMG #762 - Library reaction: CurranPentane -- equation: R1_44(40) + C2H4(103) <=> NC3H7(175) # Reaction 228 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 8.67e+48, b: -12.54, Ea: 18.206} - - {P: 0.04 atm, A: 1.06e+49, b: -12.04, Ea: 20.001} - - {P: 1.0 atm, A: 7.67e+47, b: -11.17, Ea: 22.366} - - {P: 10.0 atm, A: 1.81e+45, b: -10.03, Ea: 23.769} - - {P: 100.0 atm, A: 2.04e+40, b: -8.25, Ea: 24.214} - note: |- - Reaction index: Chemkin #228; RMG #764 - Library reaction: CurranPentane -- equation: R1_44(40) + C2H4(103) <=> NC3H7(175) # Reaction 229 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.0013 atm, A: 1.12e+43, b: -11.3, Ea: 13.08} - - {P: 0.04 atm, A: 7.28e+39, b: -9.88, Ea: 13.164} - - {P: 1.0 atm, A: 2.6e+33, b: -7.46, Ea: 12.416} - - {P: 10.0 atm, A: 3.85e+27, b: -5.38, Ea: 11.455} - - {P: 100.0 atm, A: 1.66e+21, b: -3.17, Ea: 10.241} - note: |- - Reaction index: Chemkin #229; RMG #764 - Library reaction: CurranPentane -- equation: 2BF_radical_0(2) <=> C2H4(103) + C6H7O(1325) # Reaction 230 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.152, 0.5701, -0.1801, 0.0314] - - [9.774, 0.5545, -0.06581, -0.03454] - - [-0.254, 0.3273, 1.839e-04, -0.03141] - - [-0.2032, 0.1724, 0.02143, -0.01764] - - [-0.09979, 0.05468, 0.029, -5.72e-03] - - [-0.03733, 5.526e-04, 0.02168, 1.904e-03] - note: |- - Reaction index: Chemkin #230; RMG #7451 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1325); -- equation: 2BF_radical_1(4) <=> C2H4(103) + C6H7O(1325) # Reaction 231 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.565, 0.355, -0.5309, -0.0115] - - [14.37, 0.9967, 0.1861, -0.08829] - - [0.4622, 0.2438, 0.1098, 9.362e-03] - - [-0.04221, 0.1448, 0.04671, 3.789e-03] - - [-0.14, 0.05435, 0.03363, 7.331e-03] - - [-0.08938, -0.01186, 0.01464, 0.01116] - note: |- - Reaction index: Chemkin #231; RMG #8086 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), C2H4(103); 2BF_radical_1(4), C6H7O(1325); -- equation: 2BF_radical_2(6) <=> C2H4(103) + C6H7O(1325) # Reaction 232 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.879, -0.3326, -0.2556, 0.01317] - - [13.67, 0.974, -0.0457, -9.02e-03] - - [0.3658, 0.4793, -0.04578, -0.03292] - - [-0.154, 0.2572, 0.01744, -0.01749] - - [-0.1505, 0.08557, 0.03444, -0.01148] - - [-0.07045, 9.23e-04, 0.02733, -4.274e-03] - note: |- - Reaction index: Chemkin #232; RMG #8226 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), C2H4(103); 2BF_radical_2(6), C6H7O(1325); -- equation: 2BF_radical_3(8) <=> C2H4(103) + C6H7O(1325) # Reaction 233 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.8, -1.702, -0.3494, 0.0125] - - [19.8, 1.699, -0.1835, -0.02727] - - [0.518, 0.7521, -0.0285, -0.05483] - - [-2.575e-03, 0.2491, 0.06647, -0.02304] - - [-0.08434, 0.03491, 0.04831, -1.747e-03] - - [-0.09328, -2.506e-03, 0.01672, 2.848e-03] - note: |- - Reaction index: Chemkin #233; RMG #8389 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), C2H4(103); 2BF_radical_3(8), C6H7O(1325); -- equation: C8H11O(10) <=> C2H4(103) + C6H7O(1325) # Reaction 234 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.262, 0.5407, -0.465, -0.02288] - - [5.322, 0.7342, 0.1503, -0.03505] - - [0.04754, 0.3014, 0.07717, -0.01439] - - [-0.1215, 0.1305, 0.03686, -6.66e-03] - - [-0.07981, 0.01341, 0.01871, 3.295e-03] - - [-0.053, -0.01301, 0.01054, 6.522e-03] - note: |- - Reaction index: Chemkin #234; RMG #8487 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C2H4(103); C8H11O(10), C6H7O(1325); -- equation: C8H11O(12) <=> C2H4(103) + C6H7O(1325) # Reaction 235 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.242, -0.09602, -0.6248, -0.04202] - - [6.1, 1.337, 0.2084, -0.06189] - - [0.2607, 0.2252, 0.1174, -3.823e-04] - - [-0.07339, 0.1071, 0.03111, 1.651e-05] - - [-0.1769, 0.0473, 0.02302, 2.4e-03] - - [-0.119, 1.804e-04, 0.01833, 7.714e-03] - note: |- - Reaction index: Chemkin #235; RMG #8627 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C2H4(103); C8H11O(12), C6H7O(1325); -- equation: C8H11O(14) <=> C2H4(103) + C6H7O(1325) # Reaction 236 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.0, -0.3152, -0.4436, -0.01679] - - [9.641, 1.274, -3.018e-03, -0.04176] - - [0.05394, 0.5406, 0.1472, -0.04078] - - [-0.2066, 0.2156, 0.07031, 1.959e-03] - - [-0.1682, 0.01527, 0.03069, 0.0113] - - [-0.08915, -0.03515, 8.863e-03, 9.001e-03] - note: |- - Reaction index: Chemkin #236; RMG #8765 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C2H4(103); C8H11O(14), C6H7O(1325); -- equation: C2H5(127) + 2BF_radical_2(6) <=> C2H4(103) + 2BF(1) # Reaction 237 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} - note: |- - Reaction index: Chemkin #237; RMG #11666 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C2H4(103); C2H5(127), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + 2BF_radical_1(4) <=> C2H4(103) + 2BF(1) # Reaction 238 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} - note: |- - Reaction index: Chemkin #238; RMG #11667 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + 2BF_radical_3(8) <=> C2H4(103) + 2BF(1) # Reaction 239 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.216} - note: |- - Reaction index: Chemkin #239; RMG #11668 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + 2BF_radical_0(2) <=> C2H4(103) + 2BF(1) # Reaction 240 - rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.0} - note: |- - Reaction index: Chemkin #240; RMG #11669 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + C8H11O(10) <=> C2H4(103) + 2BF(1) # Reaction 241 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} - note: |- - Reaction index: Chemkin #241; RMG #11670 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + C8H11O(12) <=> C2H4(103) + 2BF(1) # Reaction 242 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} - note: |- - Reaction index: Chemkin #242; RMG #11671 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + C8H11O(14) <=> C2H4(103) + 2BF(1) # Reaction 243 - rate-constant: {A: 1.00338e+09, b: 1.277, Ea: 0.0} - note: |- - Reaction index: Chemkin #243; RMG #11672 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O - Multiplied by reaction path degeneracy 3.0 -- equation: C8H12O(1354) <=> 2BF(1) # Reaction 244 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.085, 1.947, -0.2229, 0.05089] - - [6.696, 1.384, -0.2464, -0.1315] - - [-1.282, 0.3368, 0.2571, -0.02474] - - [-0.6207, -8.754e-03, 0.04711, 0.063] - - [-0.07796, -0.06639, -0.01804, -8.432e-03] - - [0.0336, 0.05689, 6.265e-04, -0.01327] - note: |- - Reaction index: Chemkin #244; RMG #12139 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), 2BF(1); -- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(1326) # Reaction 245 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.877, 0.2222, -0.2874, 0.05439] - - [9.148, 1.59, -5.233e-03, -0.1719] - - [-0.7626, 0.2463, 0.2394, 0.05816] - - [-0.4889, -0.1882, -2.095e-04, 0.03606] - - [-0.1319, -0.02881, -0.02816, -0.0136] - - [-0.0113, 0.05578, 0.01331, 4.077e-03] - note: |- - Reaction index: Chemkin #245; RMG #12144 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1326); -- equation: C8H12O(1354) <=> C8H12O(1334) # Reaction 246 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.679, 2.229, -0.373, -0.02374] - - [7.682, 1.362, 0.09584, -0.04799] - - [-0.8804, 0.2491, 0.1087, 1.383e-03] - - [-0.2984, -0.03384, 0.05342, 0.01403] - - [-0.09808, -4.308e-03, 0.01383, 0.01197] - - [-0.06381, 0.02596, 9.572e-04, 3.941e-03] - note: |- - Reaction index: Chemkin #246; RMG #12140 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C8H12O(1334); -- equation: C8H12O(1300) <=> C8H12O(1354) # Reaction 247 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.679, 2.834, -0.04601, 0.05488] - - [6.166, 0.6981, -0.2826, -0.1302] - - [-0.3504, 0.4815, 0.1969, -0.01746] - - [-0.3793, -0.04218, 0.1109, 0.0653] - - [-0.1349, -0.1102, -0.03346, 5.798e-03] - - [-0.0196, 8.561e-03, -0.02212, -0.01247] - note: |- - Reaction index: Chemkin #247; RMG #9544 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1354); -- equation: C8H12O(1732) <=> C8H12O(1354) # Reaction 248 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.067, 3.481, -0.2253, -0.03967] - - [-0.3922, 0.4593, 0.152, -0.01175] - - [-0.1574, -2.705e-03, 0.03032, 0.02548] - - [-0.0666, -0.01411, -2.669e-03, 5.539e-03] - - [-0.01812, 0.02317, 7.387e-03, -6.455e-04] - - [-0.01369, 0.01281, 7.435e-03, 2.086e-03] - note: |- - Reaction index: Chemkin #248; RMG #10830 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1354); -- equation: C8H12O(1354) <=> C8H12O(1825) # Reaction 249 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.111, 2.54, -0.1127, -0.01828] - - [-2.084, 0.9571, -0.06557, 5.961e-04] - - [-0.3068, 0.3787, 9.37e-03, -0.02566] - - [-0.2286, 0.05731, 0.06344, -7.295e-03] - - [-0.1485, -0.0133, 0.04058, 9.651e-03] - - [-0.04298, -5.18e-03, 6.356e-03, 8.371e-03] - note: |- - Reaction index: Chemkin #249; RMG #12072 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C8H12O(1825); -- equation: O2(16) + IC3H7(176) <=> IC3H7O2(180) # Reaction 250 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 7.33e+05, b: 1.33, Ea: -6.346} - - {P: 0.1 atm, A: 2.24e+11, b: -0.105, Ea: -3.698} - - {P: 1.0 atm, A: 1.54e+18, b: -2.02, Ea: -0.499} - - {P: 10.0 atm, A: 6.74e+27, b: -4.85, Ea: 3.78} - - {P: 100.0 atm, A: 1.67e+29, b: -5.15, Ea: 5.036} - note: |- - Reaction index: Chemkin #250; RMG #698 - Library reaction: CurranPentane - Flux pairs: O2(16), IC3H7O2(180); IC3H7(176), IC3H7O2(180); -- equation: IC3H7O2(180) <=> hydroperoxyl(17) + C3H6(177) # Reaction 251 - rate-constant: {A: 1.224e+09, b: 1.28, Ea: 30.0} - note: |- - Reaction index: Chemkin #251; RMG #755 - Library reaction: CurranPentane - Flux pairs: IC3H7O2(180), hydroperoxyl(17); IC3H7O2(180), C3H6(177); -- equation: C8H12O(1354) <=> C8H12O(1331) # Reaction 252 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.06, 2.419, -0.4496, -0.03549] - - [13.03, 1.715, 0.3356, -0.05625] - - [-0.3347, -0.08848, 0.11, 0.06459] - - [-0.3311, -0.1506, -0.03646, 7.569e-03] - - [-0.05324, 0.01335, -0.01134, -1.935e-03] - - [0.01201, 0.0337, 8.177e-03, -4.908e-04] - note: |- - Reaction index: Chemkin #252; RMG #12142 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C8H12O(1331); -- equation: C8H12O(1354) <=> C2H5(127) + C6H7O(1325) # Reaction 253 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.09, 0.3203, -0.3243, 0.03752] - - [10.13, 1.656, 0.09978, -0.1539] - - [-0.5895, 0.1018, 0.2084, 0.0773] - - [-0.4334, -0.2004, -0.02999, 0.01766] - - [-0.1147, -1.465e-03, -0.01975, -8.6e-03] - - [-0.01656, 0.05192, 0.01493, 5.924e-03] - note: |- - Reaction index: Chemkin #253; RMG #12143 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C2H5(127); C8H12O(1354), C6H7O(1325); -- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 254 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.88, 0.4799, -0.3615, 8.617e-03] - - [12.18, 1.637, 0.2224, -0.1076] - - [-0.2476, -0.0432, 0.1496, 0.07687] - - [-0.2968, -0.1789, -0.04827, 4.833e-03] - - [-0.06988, 0.01659, -0.01119, -3.146e-03] - - [-0.01021, 0.04125, 0.01236, 2.617e-03] - note: |- - Reaction index: Chemkin #254; RMG #12145 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_2(6); -- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 255 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.87, 0.4562, -0.3561, 0.01307] - - [11.88, 1.65, 0.2071, -0.1147] - - [-0.3009, -0.02796, 0.1587, 0.0784] - - [-0.3172, -0.184, -0.04741, 5.769e-03] - - [-0.07499, 0.01495, -0.01225, -3.658e-03] - - [-0.01095, 0.04259, 0.01265, 3.155e-03] - note: |- - Reaction index: Chemkin #255; RMG #12146 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_1(4); -- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 256 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.91, 0.2994, -0.3073, 0.04448] - - [10.21, 1.653, 0.0707, -0.1605] - - [-0.4796, 0.1446, 0.2218, 0.07456] - - [-0.3892, -0.2078, -0.02434, 0.02295] - - [-0.09664, -0.01102, -0.02423, -0.01091] - - [-6.67e-03, 0.05324, 0.01453, 5.874e-03] - note: |- - Reaction index: Chemkin #256; RMG #12147 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_3(8); -- equation: C8H12O(1354) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 257 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.27, 0.5157, -0.3674, 2.579e-03] - - [12.4, 1.617, 0.2421, -0.09753] - - [-0.2362, -0.06314, 0.1373, 0.07452] - - [-0.2862, -0.1725, -0.04956, 3.744e-03] - - [-0.06798, 0.01876, -9.927e-03, -2.705e-03] - - [-0.01086, 0.03945, 0.01204, 1.899e-03] - note: |- - Reaction index: Chemkin #257; RMG #12148 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), 2BF_radical_0(2); -- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(10) # Reaction 258 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.71, 1.088, -0.3452, -0.05035] - - [16.41, 1.015, 0.3105, -4.767e-03] - - [-0.4598, -0.06601, 0.0475, 0.04532] - - [-0.1191, -0.1287, -0.05317, -2.208e-03] - - [-0.05312, 0.02975, -3.488e-04, -6.056e-03] - - [-0.02429, 0.02935, 0.01427, 1.569e-03] - note: |- - Reaction index: Chemkin #258; RMG #12149 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(10); -- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(12) # Reaction 259 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.55, 2.0, -1.372e-05, -4.711e-06] - - [14.62, 1.801e-05, 8.644e-06, 1.557e-06] - - [-0.286, 5.34e-07, 1.592e-06, 1.401e-06] - - [-0.06727, 1.876e-07, -1.52e-07, 3.588e-07] - - [-0.01563, 1.276e-06, -8.771e-08, -1.824e-07] - - [-5.078e-03, 9.336e-07, 1.337e-07, -5.429e-08] - note: |- - Reaction index: Chemkin #259; RMG #12150 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(12); -- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(14) # Reaction 260 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.02, 1.032, -0.3795, -0.06703] - - [16.55, 1.058, 0.334, 6.126e-03] - - [-0.4102, -0.05921, 0.05288, 0.04778] - - [-0.1082, -0.1258, -0.05091, -8.125e-04] - - [-0.05171, 0.02794, -1.584e-03, -6.555e-03] - - [-0.02433, 0.0264, 0.01236, 6.438e-04] - note: |- - Reaction index: Chemkin #260; RMG #12151 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(14); -- equation: 2BF(1) <=> NC3H7(175) + C5H5O(1347) # Reaction 261 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.67, 0.7057, -0.1301, 8.701e-03] - - [33.06, 0.8077, -0.0397, -0.02512] - - [-0.4176, 0.3952, 0.03013, -0.02022] - - [-0.2121, 0.05841, 0.05443, -4.731e-03] - - [-0.03993, -0.05578, 0.02665, 7.841e-03] - - [0.02072, -0.05255, -8.908e-04, 8.996e-03] - note: |- - Reaction index: Chemkin #261; RMG #6272 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(1347); -- equation: C5H5O(1347) <=> C5H5O(1326) # Reaction 262 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.829, 0.6413, -0.1107, 0.02317] - - [6.339, 0.5586, -0.2008, 0.03335] - - [-0.4445, 0.3341, -0.05365, -0.01811] - - [-0.2528, 0.1566, 5.717e-03, -0.01076] - - [-0.1095, 0.05357, 6.364e-03, -5.45e-03] - - [-0.02722, 9.317e-03, 4.226e-03, -4.332e-03] - note: |- - Reaction index: Chemkin #262; RMG #12520 - PDep reaction: PDepNetwork #119 - Flux pairs: C5H5O(1347), C5H5O(1326); -- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + C5H5O(1347) # Reaction 263 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.739, -0.3732, -0.1474, -0.0186] - - [10.83, 0.5071, 0.1848, 0.01194] - - [-0.1256, -0.1022, -0.01099, 0.01883] - - [-0.07048, -0.05511, -0.03485, -0.01107] - - [-0.01024, 0.01397, 1.006e-03, -4.937e-03] - - [-9.63e-04, 0.01205, 7.852e-03, 2.865e-03] - note: |- - Reaction index: Chemkin #263; RMG #9066 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C5H5O(1347); NC3H7(175), NC3H7(175); -- equation: C8H12O(1334) <=> NC3H7(175) + C5H5O(1347) # Reaction 264 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.69, 0.862, -0.1548, 0.01626] - - [18.72, 0.9596, -0.01182, -0.04804] - - [-0.4653, 0.2179, 0.09901, -0.0163] - - [-0.1558, -0.06704, 0.04608, 0.01914] - - [-0.03256, -0.05761, -9.836e-03, 0.01442] - - [-0.0202, 1.146e-03, -0.01518, -1.731e-03] - note: |- - Reaction index: Chemkin #264; RMG #9364 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(1347); -- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(1347) # Reaction 265 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.788, 2.0, -3.998e-05, 8.086e-06] - - [8.693, 1.7e-04, 7.974e-06, -2.602e-05] - - [-0.0293, 6.339e-05, 5.114e-05, 1.687e-05] - - [4.756e-03, -3.616e-05, -4.871e-06, 1.002e-05] - - [9.851e-03, -3.097e-05, -2.191e-05, -9.343e-06] - - [4.916e-03, 2.459e-06, -3.393e-06, -5.576e-06] - note: |- - Reaction index: Chemkin #265; RMG #9532 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(1347); -- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(1347) # Reaction 266 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.002, 1.185, -0.1816, 8.23e-03] - - [4.592, 0.8939, 0.1089, -0.05414] - - [0.2962, -8.651e-03, 0.08562, 0.0225] - - [-0.04068, -0.1228, -0.0246, 0.01891] - - [5.884e-03, -0.02008, -0.0281, -7.881e-03] - - [0.02041, 0.02423, 2.069e-03, -7.446e-03] - note: |- - Reaction index: Chemkin #266; RMG #10823 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(1347); -- equation: C8H12O(1825) <=> NC3H7(175) + C5H5O(1347) # Reaction 267 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.35, 0.6597, -0.3775, -0.02112] - - [18.91, 1.368, 0.2478, -0.05931] - - [-0.09599, 1.51e-03, 0.1135, 0.04143] - - [-0.2121, -0.124, -0.01753, 0.02308] - - [-0.1384, 1.298e-03, -0.01718, -3.305e-03] - - [-0.07133, 0.03303, 5.866e-03, -4.454e-03] - note: |- - Reaction index: Chemkin #267; RMG #11482 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(1347); -- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(1347) # Reaction 268 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.49, 0.949, -0.2782, 4.14e-03] - - [13.32, 1.108, 0.1668, -0.08782] - - [-0.119, 0.01061, 0.1287, 0.06616] - - [-0.2027, -0.1416, -0.04016, 0.01033] - - [-0.03886, -6.99e-05, -0.01965, -8.699e-03] - - [7.902e-03, 0.03554, 0.01131, -1.204e-03] - note: |- - Reaction index: Chemkin #268; RMG #12162 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(1347); -- equation: O2(16) + R1_44(40) (+M) <=> CH3O2(122) (+M) # Reaction 269 - type: falloff - low-P-rate-constant: {A: 6.85e+24, b: -3.0, Ea: 0.0} - high-P-rate-constant: {A: 7.812e+09, b: 0.9, Ea: 0.0} - Troe: {A: 0.6, T3: 1000.0, T1: 70.0, T2: 1700.0} - note: |- - Reaction index: Chemkin #269; RMG #265 - Library reaction: CurranPentane - Flux pairs: O2(16), CH3O2(122); R1_44(40), CH3O2(122); -- equation: O2(16) + PB8(20) <=> hydroperoxyl(17) + C8H12O(1531) # Reaction 270 - rate-constant: {A: 1.2044e+12, b: 0.0, Ea: 67.283} - note: |- - Reaction index: Chemkin #270; RMG #7327 - Template reaction: Disproportionation - Flux pairs: PB8(20), C8H12O(1531); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 - Ea raised from 278.9 to 281.5 kJ/mol to match endothermicity of reaction. -- equation: PB8(20) <=> H_rad(19) + C8H12O(1531) # Reaction 271 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-40.33, 1.996, -2.718e-03, -1.499e-03] - - [38.41, -4.817e-03, -3.308e-03, -1.811e-03] - - [0.2305, -1.11e-03, -7.529e-04, -4.021e-04] - - [-0.1088, 1.582e-03, 1.092e-03, 6.037e-04] - - [-0.181, 2.654e-03, 1.82e-03, 9.926e-04] - - [-0.1093, 2.181e-03, 1.488e-03, 8.029e-04] - note: |- - Reaction index: Chemkin #271; RMG #7686 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1531); -- equation: PB9(21) <=> H_rad(19) + C8H12O(1531) # Reaction 272 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-39.91, 1.979, -0.01306, -6.11e-03] - - [35.57, 0.01201, 7.008e-03, 2.649e-03] - - [0.541, 8.416e-04, 4.942e-04, 1.668e-04] - - [-0.061, 1.441e-03, 1.179e-03, 8.308e-04] - - [-0.1698, 1.851e-03, 1.347e-03, 8.174e-04] - - [-0.08557, 1.587e-03, 1.071e-03, 5.698e-04] - note: |- - Reaction index: Chemkin #272; RMG #8927 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1531); -- equation: 2BF(1) <=> C8H12O(1531) # Reaction 273 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-32.59, 0.9266, -0.2489, 0.06621] - - [31.82, 1.727, -0.3443, -0.174] - - [-0.4462, 0.8187, 0.2373, -1.552e-03] - - [-0.5197, -0.01879, 0.1048, 0.0486] - - [-0.1755, -0.1198, -0.01487, -0.01018] - - [2.495e-03, -0.01402, -2.416e-03, -4.822e-03] - note: |- - Reaction index: Chemkin #273; RMG #10947 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), C8H12O(1531); -- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1531) # Reaction 274 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.94, 0.2095, -0.2889, 0.04167] - - [9.781, 1.664, 0.03376, -0.1521] - - [-0.2612, 0.2153, 0.2084, 0.0634] - - [-0.38, -0.1968, -5.726e-03, 0.01628] - - [-0.1102, -0.0368, -0.017, -5.572e-03] - - [-6.561e-03, 0.04006, 7.164e-03, 9.413e-03] - note: |- - Reaction index: Chemkin #274; RMG #10976 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), C8H12O(1531); C5H5O(1326), C8H12O(1531); -- equation: C8H12O(1334) <=> C8H12O(1531) # Reaction 275 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.47, 2.245, -0.3412, -0.02948] - - [16.96, 1.413, 0.09267, -0.03619] - - [-0.4692, 0.2647, 0.09747, 2.664e-04] - - [-0.2257, -0.05972, 0.05557, 0.01006] - - [-0.07254, -0.0374, 0.01381, 0.01435] - - [-0.04414, 0.01217, -5.388e-03, 6.299e-03] - note: |- - Reaction index: Chemkin #275; RMG #11005 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), C8H12O(1531); -- equation: C8H12O(1300) <=> C8H12O(1531) # Reaction 276 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.88, 2.825, -0.07472, 0.05925] - - [7.356, 0.8387, -0.2254, -0.1481] - - [-0.1085, 0.4285, 0.2272, 0.01483] - - [-0.3105, -0.1195, 0.06699, 0.0573] - - [-0.1202, -0.09716, -0.04407, -4.532e-03] - - [-1.946e-03, 0.02088, -0.014, -7.731e-03] - note: |- - Reaction index: Chemkin #276; RMG #11034 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1531); -- equation: C8H12O(1732) <=> C8H12O(1531) # Reaction 277 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.092, 3.514, -0.2143, -0.04017] - - [0.7802, 0.457, 0.158, -6.381e-03] - - [0.1968, -0.01996, 0.02267, 0.02539] - - [-8.824e-04, -0.02, -7.555e-03, 3.052e-03] - - [-0.02075, 0.02149, 6.62e-03, -1.221e-03] - - [-0.02126, 0.01087, 6.861e-03, 2.238e-03] - note: |- - Reaction index: Chemkin #277; RMG #11063 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1531); -- equation: C8H12O(1825) <=> C8H12O(1531) # Reaction 278 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.833, 2.535, -0.216, -0.03018] - - [9.222, 0.9741, -0.01525, -4.546e-03] - - [-0.506, 0.3105, 0.0776, -0.02142] - - [-0.2181, 0.04428, 0.06489, 2.391e-03] - - [-0.1248, -2.892e-03, 0.01735, 9.238e-03] - - [-0.0741, 1.265e-03, 2.641e-03, 4.774e-03] - note: |- - Reaction index: Chemkin #278; RMG #11334 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), C8H12O(1531); -- equation: C8H12O(1354) <=> C8H12O(1531) # Reaction 279 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.295, 4.0, -6.358e-06, -3.668e-06] - - [3.702, 1.891e-05, -2.745e-06, 3.512e-06] - - [-0.1248, 7.75e-06, 2.083e-06, -3.294e-06] - - [-0.02126, 1.626e-06, 3.468e-06, 2.698e-07] - - [-0.01073, -4.767e-08, 6.862e-07, 1.222e-06] - - [-6.26e-03, 2.209e-07, -2.836e-07, 3.647e-07] - note: |- - Reaction index: Chemkin #279; RMG #12071 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C8H12O(1531); -- equation: H_rad(19) + 2BF(1) <=> H_rad(19) + C8H12O(1531) # Reaction 280 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.17, -2.676e-03, -1.842e-03, -1.014e-03] - - [28.97, -2.835e-03, -1.946e-03, -1.064e-03] - - [0.3066, -4.153e-04, -2.736e-04, -1.377e-04] - - [3.363e-03, 1.111e-03, 7.753e-04, 4.373e-04] - - [-0.03243, 1.603e-03, 1.107e-03, 6.134e-04] - - [-0.01268, 1.168e-03, 8.027e-04, 4.4e-04] - note: |- - Reaction index: Chemkin #280; RMG #12319 - PDep reaction: PDepNetwork #114 - Flux pairs: 2BF(1), C8H12O(1531); H_rad(19), H_rad(19); -- equation: C8H13O(1572) <=> PB9(21) # Reaction 281 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.097, 1.746, -0.2526, -0.03307] - - [-0.9454, 0.9551, 0.08865, -3.734e-03] - - [-0.7481, 0.3767, 7.995e-03, 0.02411] - - [-0.4398, 0.2233, -0.01165, -1.34e-03] - - [-0.257, 0.1209, 4.771e-03, -7.815e-03] - - [-0.1406, 0.05092, 0.01272, -3.945e-03] - note: |- - Reaction index: Chemkin #281; RMG #13069 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), PB9(21); -- equation: C8H13O(1572) <=> PB8(20) # Reaction 282 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.713, 0.6823, -0.322, -0.02839] - - [4.208, 1.569, 0.01559, 0.01348] - - [-0.6922, 0.5783, 7.743e-03, -0.01089] - - [-0.3883, 0.2403, 0.02305, -9.95e-03] - - [-0.2161, 0.1201, 0.02619, 6.77e-05] - - [-0.1378, 0.04339, 0.01519, 2.343e-03] - note: |- - Reaction index: Chemkin #282; RMG #13117 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), PB8(20); -- equation: H_rad(19) + 2BF(1) <=> C8H13O(1572) # Reaction 283 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.288, 0.1599, -0.219, -0.04103] - - [1.997, 1.096, 0.07413, 0.02623] - - [-0.6553, 0.4594, -7.211e-04, -4.399e-03] - - [-0.3773, 0.1935, 0.02452, -0.01599] - - [-0.1526, 0.05632, 0.03953, -1.944e-03] - - [-0.06749, -0.01699, 0.02336, 6.711e-03] - note: |- - Reaction index: Chemkin #283; RMG #12356 - PDep reaction: PDepNetwork #114 - Flux pairs: H_rad(19), C8H13O(1572); 2BF(1), C8H13O(1572); -- equation: C8H13O(1572) <=> H_rad(19) + C8H12O(1531) # Reaction 284 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.18, 1.887, -0.07296, -0.0352] - - [30.02, 0.09362, 0.05872, 0.02657] - - [0.05152, 0.01229, 8.648e-03, 4.889e-03] - - [-0.1105, -7.201e-04, 2.554e-05, 5.368e-04] - - [-0.08407, -7.611e-04, -3.406e-04, 5.46e-06] - - [-0.03773, 7.667e-04, 4.883e-04, 2.332e-04] - note: |- - Reaction index: Chemkin #284; RMG #13119 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1531); -- equation: C8H11O(1442) <=> 2BF_radical_2(6) # Reaction 285 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.575, 2.165, -0.05593, -3.524e-03] - - [0.4523, 0.3552, 0.0307, 0.01503] - - [-0.392, 0.1074, -0.02094, 0.01505] - - [-0.1638, 0.07122, -0.04152, 0.0146] - - [-0.09768, 0.07216, -0.04297, 3.279e-03] - - [-0.04985, 0.06615, -0.02682, -6.93e-03] - note: |- - Reaction index: Chemkin #285; RMG #13842 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), 2BF_radical_2(6); -- equation: C8H11O(1442) <=> 2BF_radical_0(2) # Reaction 286 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.317, 0.94, -0.3599, 0.04117] - - [10.9, 1.119, 0.0345, -0.02627] - - [-0.1308, 0.4731, -0.06943, -0.03365] - - [-0.3171, 0.2549, -0.02644, -0.01229] - - [-0.2212, 0.1211, 0.01694, -5.154e-03] - - [-0.09448, 0.03975, 0.02031, -5.926e-03] - note: |- - Reaction index: Chemkin #286; RMG #13913 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), 2BF_radical_0(2); -- equation: C8H11O(1442) <=> 2BF_radical_1(4) # Reaction 287 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.794, 1.82, -0.1898, 1.754e-03] - - [11.79, 0.8007, 4.693e-03, -0.01638] - - [-0.3104, 0.266, -0.04019, 0.02766] - - [-0.3371, 0.1952, -0.02748, 3.9e-03] - - [-0.2629, 0.1358, 6.0e-04, -0.01113] - - [-0.1239, 0.05195, 6.996e-03, -0.01046] - note: |- - Reaction index: Chemkin #287; RMG #13914 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), 2BF_radical_1(4); -- equation: C8H11O(1442) <=> 2BF_radical_3(8) # Reaction 288 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.08729, 0.6211, 0.01365, -1.45e-03] - - [7.988, 0.5185, -0.1749, 0.02279] - - [-0.1627, 0.4003, -0.1233, -7.267e-04] - - [-0.228, 0.2727, -0.05051, -0.01042] - - [-0.1762, 0.1567, -0.01019, -0.01654] - - [-0.09152, 0.07188, 5.163e-03, -0.01187] - note: |- - Reaction index: Chemkin #288; RMG #13915 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), 2BF_radical_3(8); -- equation: C8H11O(10) <=> C8H11O(1442) # Reaction 289 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.106, 1.927, -0.1735, -0.01829] - - [4.053, 0.6233, -1.598e-03, 0.02351] - - [-0.139, 0.3178, -0.05087, 0.01676] - - [-0.2356, 0.162, -0.04376, 1.172e-03] - - [-0.151, 0.0835, -0.02333, -0.01438] - - [-0.07253, 0.04867, -7.976e-04, -0.01683] - note: |- - Reaction index: Chemkin #289; RMG #8534 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(1442); -- equation: C8H11O(12) <=> C8H11O(1442) # Reaction 290 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.401, 0.8654, -0.2344, -0.03715] - - [5.176, 1.529, -0.1057, 8.044e-03] - - [0.05225, 0.3706, 7.236e-03, 9.571e-03] - - [-0.1776, 0.1107, -0.0117, 6.414e-03] - - [-0.2295, 0.1016, -0.01168, -0.01119] - - [-0.1365, 0.07005, 4.562e-03, -0.01205] - note: |- - Reaction index: Chemkin #290; RMG #8675 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C8H11O(1442); -- equation: C8H11O(14) <=> C8H11O(1442) # Reaction 291 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.1495, 0.6909, 0.02369, 0.01992] - - [4.317, 0.6824, -0.1719, 0.01244] - - [-0.068, 0.4959, -0.09727, -7.267e-03] - - [-0.3074, 0.3206, -0.02782, -0.01213] - - [-0.2596, 0.1835, 3.494e-03, -0.01302] - - [-0.1383, 0.08013, 0.01065, -7.937e-03] - note: |- - Reaction index: Chemkin #291; RMG #8813 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(1442); -- equation: PB10(22) <=> H_rad(19) + C8H12O(1300) # Reaction 292 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.11, 1.502, -0.2374, -0.05562] - - [26.09, 0.3926, 0.1524, 6.029e-03] - - [-1.578, 0.08409, 0.06162, 0.02953] - - [-0.7168, 0.0162, 0.01673, 0.01309] - - [-0.25, -7.614e-03, -2.618e-03, 1.088e-03] - - [-0.05708, -0.01187, -7.132e-03, -2.787e-03] - note: |- - Reaction index: Chemkin #292; RMG #13470 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1300); -- equation: 2BF_radical_2(6) <=> C8H11O(1433) # Reaction 293 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.328, 1.277, -0.2404, -9.597e-03] - - [1.309, 0.9203, 3.194e-03, -0.03365] - - [-0.4006, 0.282, 0.01952, 0.01385] - - [-0.2241, 0.1542, -0.01558, 0.01218] - - [-0.1149, 0.08757, -0.02279, 3.728e-03] - - [-0.04628, 0.04465, -0.01841, -2.136e-03] - note: |- - Reaction index: Chemkin #293; RMG #7529 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), C8H11O(1433); -- equation: C8H11O(1433) <=> 2BF_radical_3(8) # Reaction 294 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.8326, 0.1323, -0.237, -0.05211] - - [7.069, 0.827, -0.08391, 0.02674] - - [-0.2153, 0.562, -0.06916, 5.712e-03] - - [-0.1732, 0.3485, -0.01786, -5.671e-03] - - [-0.1177, 0.1528, -7.503e-04, -0.01025] - - [-0.07204, 0.04806, 3.268e-03, -7.937e-03] - note: |- - Reaction index: Chemkin #294; RMG #13875 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), 2BF_radical_3(8); -- equation: 2BF_radical_0(2) <=> C8H11O(1433) # Reaction 295 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.343, 0.2454, -0.4602, -0.02547] - - [9.617, 1.358, 0.01398, 9.193e-03] - - [-0.3154, 0.5987, -0.05899, -0.02679] - - [-0.3072, 0.3283, -1.28e-03, -0.01184] - - [-0.1866, 0.138, 0.02261, -7.875e-03] - - [-0.08861, 0.03262, 0.01798, -7.5e-03] - note: |- - Reaction index: Chemkin #295; RMG #7959 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C8H11O(1433); -- equation: C8H11O(1433) <=> 2BF_radical_1(4) # Reaction 296 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.8, 1.451, -0.3989, -0.0639] - - [10.65, 0.9443, 0.06294, -3.439e-03] - - [-0.4014, 0.3662, -8.744e-04, 0.03267] - - [-0.2764, 0.2537, -2.191e-03, 5.24e-03] - - [-0.1952, 0.1333, 5.287e-03, -9.358e-03] - - [-0.1001, 0.03247, 4.81e-03, -8.875e-03] - note: |- - Reaction index: Chemkin #296; RMG #14108 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), 2BF_radical_1(4); -- equation: C8H11O(10) <=> C8H11O(1433) # Reaction 297 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.84, 1.507, -0.3996, -0.0812] - - [2.92, 0.7981, 0.06368, 0.03226] - - [-0.4933, 0.4263, -0.0105, 0.0194] - - [-0.2522, 0.2262, -0.01647, 1.671e-03] - - [-0.1048, 0.08427, -0.01528, -0.0115] - - [-0.05609, 0.02962, -6.859e-04, -0.01372] - note: |- - Reaction index: Chemkin #297; RMG #8524 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(1433); -- equation: C8H11O(12) <=> C8H11O(1433) # Reaction 298 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.614, 0.5208, -0.4462, -0.1] - - [3.992, 1.677, -0.04019, 0.01889] - - [-0.318, 0.4452, 0.04565, 0.01429] - - [-0.1963, 0.1649, 0.01201, 8.103e-03] - - [-0.1838, 0.104, -6.949e-03, -8.844e-03] - - [-0.1202, 0.05265, 2.88e-03, -0.01007] - note: |- - Reaction index: Chemkin #298; RMG #8665 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C8H11O(1433); -- equation: C8H11O(14) <=> C8H11O(1433) # Reaction 299 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.792, 0.2758, -0.2105, -0.04333] - - [3.175, 0.8957, -0.1062, 0.02046] - - [-0.4455, 0.6279, -0.05115, -2.941e-03] - - [-0.3412, 0.3855, 1.663e-04, -9.074e-03] - - [-0.2206, 0.1793, 7.941e-03, -8.824e-03] - - [-0.1218, 0.05705, 5.834e-03, -5.221e-03] - note: |- - Reaction index: Chemkin #299; RMG #8803 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(1433); -- equation: C8H11O(1442) <=> C8H11O(1433) # Reaction 300 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.596, 1.977, -0.02174, 1.564e-03] - - [1.09, 0.2598, -0.1102, 5.545e-03] - - [-0.3655, 0.2155, -0.05506, -0.01101] - - [-0.216, 0.1452, -0.02771, -1.98e-03] - - [-0.1264, 0.09908, -0.01859, 7.689e-04] - - [-0.05631, 0.06347, -0.01002, -7.1e-04] - note: |- - Reaction index: Chemkin #300; RMG #13843 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), C8H11O(1433); -- equation: C8H11O(1442) <=> H_rad(19) + C8H10O(1422) # Reaction 301 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.496, 0.137, 0.1899, -4.006e-03] - - [13.02, 0.6381, -0.3158, 0.04812] - - [-1.845e-03, 0.2973, -0.1213, -3.181e-03] - - [-0.2384, 0.2731, -0.04493, -0.03557] - - [-0.154, 0.1004, 0.02365, -0.0265] - - [-0.05946, 0.01559, 0.03319, -0.01174] - note: |- - Reaction index: Chemkin #301; RMG #13919 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1422); -- equation: C8H11O(1442) <=> C2H4(103) + C6H7O(1325) # Reaction 302 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.751, -0.609, -0.3352, 0.03071] - - [14.37, 1.121, -0.02128, -0.03766] - - [0.5153, 0.5068, -0.03728, -0.0362] - - [-0.1334, 0.2766, 0.01837, -0.02066] - - [-0.1915, 0.09133, 0.03866, -8.736e-03] - - [-0.1052, 8.228e-04, 0.03016, -1.181e-03] - note: |- - Reaction index: Chemkin #302; RMG #13920 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), C2H4(103); C8H11O(1442), C6H7O(1325); -- equation: C8H11O(1442) <=> C3H6(177) + C5H5O(1326) # Reaction 303 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.75, -0.0482, -0.1843, 6.806e-05] - - [12.9, 0.9158, 1.967e-03, -0.01264] - - [-0.06298, 0.2894, -0.05467, 0.02012] - - [-0.1822, 0.1887, -0.02737, -8.095e-03] - - [-0.1422, 0.1193, 0.01367, -0.01748] - - [-0.0737, 0.0349, 0.02015, -0.01146] - note: |- - Reaction index: Chemkin #303; RMG #13921 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), C3H6(177); C8H11O(1442), C5H5O(1326); -- equation: C8H11O(1433) <=> H_rad(19) + C8H10O(1422) # Reaction 304 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.45, -0.2011, -0.0213, -0.07094] - - [11.92, 0.7613, -0.2526, 0.0616] - - [-0.1062, 0.4065, -0.07399, 1.344e-03] - - [-0.1844, 0.3268, -0.01214, -0.03039] - - [-0.0887, 0.09302, 0.03192, -0.02281] - - [-0.03599, -5.175e-03, 0.02903, -8.842e-03] - note: |- - Reaction index: Chemkin #304; RMG #14112 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1422); -- equation: C8H11O(1433) <=> C2H4(103) + C6H7O(1325) # Reaction 305 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.665, -0.9272, -0.5239, -0.03397] - - [13.28, 1.265, 0.04196, -0.02586] - - [0.3783, 0.5779, 3.238e-03, -0.02611] - - [-0.09868, 0.3196, 0.04538, -0.01498] - - [-0.129, 0.08445, 0.04149, -5.875e-03] - - [-0.07991, -0.01777, 0.02442, -2.236e-04] - note: |- - Reaction index: Chemkin #305; RMG #14113 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), C2H4(103); C8H11O(1433), C6H7O(1325); -- equation: C8H11O(1433) <=> C3H6(177) + C5H5O(1326) # Reaction 306 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.704, -0.3947, -0.3827, -0.06491] - - [11.79, 1.06, 0.06477, 1.538e-03] - - [-0.1682, 0.3746, -0.01659, 0.0258] - - [-0.1342, 0.2382, -1.677e-03, -5.771e-03] - - [-0.07826, 0.1142, 0.01878, -0.01494] - - [-0.04965, 0.01563, 0.01722, -9.549e-03] - note: |- - Reaction index: Chemkin #306; RMG #14114 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), C3H6(177); C8H11O(1433), C5H5O(1326); -- equation: C8H12O(1339) <=> 2BF(1) # Reaction 307 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.98, 0.6156, -0.05538, 5.218e-03] - - [16.59, 0.9896, -0.06248, 2.616e-03] - - [-1.157, 0.4904, 0.01261, -3.933e-03] - - [-0.6164, 0.09926, 0.03307, 1.04e-03] - - [-0.2181, -0.04895, 9.095e-03, 6.063e-03] - - [-0.03344, -0.04332, -0.01143, 3.937e-03] - note: |- - Reaction index: Chemkin #307; RMG #14819 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), 2BF(1); -- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1339) # Reaction 308 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1562, -0.9981, -0.102, 0.01277] - - [4.331, 1.394, -0.08107, 4.42e-03] - - [-0.3866, 0.4041, 0.03463, -8.754e-04] - - [-0.4394, -0.04881, 6.435e-03, 6.904e-03] - - [-0.1554, -0.03908, -0.03235, -7.777e-04] - - [-0.03528, 0.04382, -0.01911, -8.436e-03] - note: |- - Reaction index: Chemkin #308; RMG #9058 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), C8H12O(1339); C5H5O(1326), C8H12O(1339); -- equation: C8H12O(1334) <=> C8H12O(1339) # Reaction 309 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.229, 0.6157, -0.1373, -0.01218] - - [11.95, 1.045, -0.2061, -0.01907] - - [0.2179, 0.6159, -0.06132, -4.763e-03] - - [-0.0336, 0.2043, 0.04733, 9.782e-03] - - [-0.1278, -0.01432, 0.06573, 0.01305] - - [-0.1316, -0.04397, 0.02624, 4.01e-03] - note: |- - Reaction index: Chemkin #309; RMG #9356 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), C8H12O(1339); -- equation: C8H12O(1300) <=> C8H12O(1339) # Reaction 310 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.483, 2.156, -0.04561, 8.395e-03] - - [0.1717, 0.284, -0.07778, 0.01209] - - [-0.222, 0.2174, -0.04741, 2.388e-03] - - [-0.149, 0.1437, -0.01799, -5.051e-03] - - [-0.1005, 0.08603, -5.693e-04, -6.826e-03] - - [-0.06628, 0.04934, 5.073e-03, -4.595e-03] - note: |- - Reaction index: Chemkin #310; RMG #9525 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1339); -- equation: C8H12O(1732) <=> C8H12O(1339) # Reaction 311 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.524, 1.777, -0.3014, -0.02509] - - [-0.03518, 0.9287, 0.04206, 1.783e-03] - - [-0.2328, 0.2786, -7.356e-03, 0.01439] - - [-0.1958, 0.1254, 7.326e-03, -0.01244] - - [-0.1255, 0.09127, 0.02574, -0.01026] - - [-0.08698, 0.053, 0.01618, 1.071e-03] - note: |- - Reaction index: Chemkin #311; RMG #10815 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1339); -- equation: C8H12O(1825) <=> C8H12O(1339) # Reaction 312 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.756, 0.3736, -0.2192, -0.04351] - - [7.059, 1.093, -0.04281, 0.02622] - - [-0.5399, 0.5089, -9.719e-03, -6.546e-03] - - [-0.3069, 0.183, 0.03263, -6.109e-03] - - [-0.1627, 0.04397, 0.01847, 2.473e-03] - - [-0.08834, 0.01986, 4.063e-03, 4.652e-03] - note: |- - Reaction index: Chemkin #312; RMG #11475 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), C8H12O(1339); -- equation: C8H12O(1354) <=> C8H12O(1339) # Reaction 313 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.149, 2.13, -0.03867, 7.323e-03] - - [1.234, 0.2408, -0.06796, 0.01143] - - [-0.2005, 0.1913, -0.04557, 4.204e-03] - - [-0.1295, 0.133, -0.0218, -2.241e-03] - - [-0.08916, 0.08351, -5.312e-03, -4.973e-03] - - [-0.06001, 0.04925, 2.209e-03, -4.322e-03] - note: |- - Reaction index: Chemkin #313; RMG #12073 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C8H12O(1339); -- equation: PC4H9(264) <=> C2H4(103) + C2H5(127) # Reaction 314 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.1 atm, A: 3.54e+41, b: -9.46, Ea: 34.528} - - {P: 1.0 atm, A: 1.34e+43, b: -9.52, Ea: 37.667} - - {P: 10.0 atm, A: 5.12e+39, b: -8.15, Ea: 38.474} - - {P: 100.0 atm, A: 2.32e+30, b: -5.12, Ea: 35.92} - note: |- - Reaction index: Chemkin #314; RMG #1113 - Library reaction: CurranPentane - Flux pairs: PC4H9(264), C2H4(103); PC4H9(264), C2H5(127); -- equation: H_rad(19) + PC4H9(264) <=> C2H5(127) + C2H5(127) # Reaction 315 - rate-constant: {A: 3.7e+24, b: -2.92, Ea: 12.505} - note: |- - Reaction index: Chemkin #315; RMG #4345 - Library reaction: JetSurF2.0 - Flux pairs: PC4H9(264), C2H5(127); H_rad(19), C2H5(127); -- equation: C8H12O(1339) <=> C8H12O(1331) # Reaction 316 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.68, 1.602, -0.344, -0.02329] - - [26.15, 1.334, 0.1715, 0.02726] - - [-0.3947, 0.1914, -0.01657, 0.01739] - - [-0.2716, 0.06137, -0.02165, -0.02182] - - [-0.1164, 0.07113, 8.892e-03, -0.01704] - - [-0.05954, 0.05807, 0.01308, -1.436e-03] - note: |- - Reaction index: Chemkin #316; RMG #14822 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), C8H12O(1331); -- equation: C8H12O(1339) <=> C8H12O(1531) # Reaction 317 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.28, 2.187, -0.05213, 9.46e-03] - - [19.58, 0.336, -0.08595, 0.01251] - - [0.08044, 0.2469, -0.04655, 1.336e-04] - - [-0.0947, 0.1542, -0.01168, -8.025e-03] - - [-0.1078, 0.0874, 5.419e-03, -8.403e-03] - - [-0.0748, 0.04889, 7.943e-03, -4.426e-03] - note: |- - Reaction index: Chemkin #317; RMG #14824 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), C8H12O(1531); -- equation: C8H12O(1339) <=> NC3H7(175) + C5H5O(1347) # Reaction 318 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.44, 0.3795, -0.09669, 0.01648] - - [26.47, 0.5993, -0.1151, 4.692e-03] - - [-0.1532, 0.3335, -9.725e-03, -0.02081] - - [-0.1662, 0.1445, 0.03627, -0.01948] - - [-0.1284, 0.06461, 0.02853, -5.493e-03] - - [-0.08849, 0.03874, 9.321e-03, 2.943e-03] - note: |- - Reaction index: Chemkin #318; RMG #14825 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(1347); -- equation: C8H12O(1339) <=> C2H5(127) + C6H7O(1325) # Reaction 319 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.31, -0.7326, -0.161, 0.02279] - - [21.95, 1.422, -0.0387, -9.832e-03] - - [-0.4259, 0.2463, 0.0474, 5.992e-03] - - [-0.3655, -0.04148, -0.02534, 4.466e-03] - - [-0.1497, 0.03451, -0.0295, -0.01331] - - [-0.06141, 0.07299, 2.511e-03, -0.01052] - note: |- - Reaction index: Chemkin #319; RMG #14826 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), C2H5(127); C8H12O(1339), C6H7O(1325); -- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 320 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.12, -0.3495, -0.2323, 0.02112] - - [24.84, 1.282, 0.05238, -0.01527] - - [-0.1939, 0.1902, 5.744e-03, 0.01712] - - [-0.2409, 0.03742, -0.03265, -0.0164] - - [-0.1311, 0.07875, 4.44e-03, -0.01992] - - [-0.07672, 0.0683, 0.01889, -1.875e-03] - note: |- - Reaction index: Chemkin #320; RMG #14828 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_2(6); -- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 321 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.99, -0.4016, -0.2247, 0.02328] - - [24.42, 1.317, 0.0411, -0.01777] - - [-0.2336, 0.1926, 0.01349, 0.0168] - - [-0.2584, 0.02807, -0.03449, -0.01314] - - [-0.1336, 0.07666, 7.519e-05, -0.02026] - - [-0.0755, 0.07027, 0.01837, -3.254e-03] - note: |- - Reaction index: Chemkin #321; RMG #14829 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_1(4); -- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 322 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.77, -0.8191, -0.1344, 0.01769] - - [21.59, 1.474, -0.06647, -2.649e-03] - - [-0.2585, 0.3151, 0.04646, 6.739e-04] - - [-0.3373, -0.04965, -0.01263, 5.269e-03] - - [-0.129, 0.01783, -0.03231, -9.531e-03] - - [-0.04932, 0.07387, -2.7e-03, -0.0111] - note: |- - Reaction index: Chemkin #322; RMG #14830 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_3(8); -- equation: C8H12O(1339) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 323 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.66, -0.2812, -0.2394, 0.01743] - - [25.18, 1.243, 0.0629, -0.01046] - - [-0.1938, 0.1893, -3.611e-03, 0.01603] - - [-0.2355, 0.04911, -0.02875, -0.02054] - - [-0.1334, 0.08113, 0.01029, -0.01897] - - [-0.0804, 0.06549, 0.01938, -4.793e-05] - note: |- - Reaction index: Chemkin #323; RMG #14831 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), 2BF_radical_0(2); -- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(10) # Reaction 324 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-40.41, 0.3945, -0.166, 3.514e-03] - - [30.29, 0.738, -0.06322, 0.01656] - - [-0.5079, 0.3192, 0.02324, -0.02604] - - [-0.1394, 0.07382, 0.02746, -0.02541] - - [-0.1614, 0.06437, 0.0322, 1.929e-03] - - [-0.1095, 0.04273, 8.344e-03, 6.096e-03] - note: |- - Reaction index: Chemkin #324; RMG #14832 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(10); -- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(12) # Reaction 325 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.17, 0.4745, -0.1228, 0.02215] - - [29.63, 0.6739, -0.1079, -6.464e-03] - - [-0.3512, 0.322, 0.01904, -0.0289] - - [-0.2086, 0.1168, 0.05098, -0.01615] - - [-0.1435, 0.05118, 0.02773, 4.708e-04] - - [-0.09516, 0.0351, 5.529e-03, 4.769e-03] - note: |- - Reaction index: Chemkin #325; RMG #14833 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(12); -- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(14) # Reaction 326 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.72, 0.33, -0.2062, -0.01688] - - [30.42, 0.7803, -0.03534, 0.03009] - - [-0.4539, 0.3314, 0.03073, -0.02162] - - [-0.1281, 0.07726, 0.02937, -0.02408] - - [-0.1608, 0.06087, 0.02972, 5.583e-04] - - [-0.1099, 0.03894, 5.885e-03, 4.829e-03] - note: |- - Reaction index: Chemkin #326; RMG #14834 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(14); -- equation: C5H5O(2020) <=> C5H5O(1326) # Reaction 327 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.493, 0.2931, -0.2665, -0.02668] - - [5.147, 1.061, -0.0833, 0.02574] - - [-0.3346, 0.433, -0.07137, -0.01438] - - [-0.101, 0.1677, -9.183e-04, -0.01622] - - [-0.04361, 0.04599, 0.01776, -4.152e-03] - - [-0.03894, 4.848e-03, 0.01076, 1.499e-03] - note: |- - Reaction index: Chemkin #327; RMG #15166 - PDep reaction: PDepNetwork #127 - Flux pairs: C5H5O(2020), C5H5O(1326); -- equation: C5H5O(2020) <=> C5H5O(1347) # Reaction 328 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.325, 1.323, -0.1968, -5.894e-03] - - [2.876, 0.8817, 0.0438, -0.0281] - - [-0.5634, 0.2535, 0.01298, 4.923e-03] - - [-0.2257, 0.1093, -0.01085, 1.735e-03] - - [-0.1142, 0.06334, -6.685e-03, -8.707e-04] - - [-0.06097, 0.03284, -8.746e-04, -1.098e-03] - note: |- - Reaction index: Chemkin #328; RMG #15151 - PDep reaction: PDepNetwork #127 - Flux pairs: C5H5O(2020), C5H5O(1347); -- equation: 2BF(1) <=> NC3H7(175) + C5H5O(2020) # Reaction 329 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.78, -1.395, -0.2463, 0.02017] - - [35.41, 1.233, -0.2996, -0.03977] - - [-0.06694, 0.7737, 0.08047, -0.05674] - - [-0.4916, 0.09349, 0.1406, 0.03554] - - [-0.18, -0.1176, -6.197e-03, 0.03161] - - [0.03231, -0.02996, -0.04742, -0.01863] - note: |- - Reaction index: Chemkin #329; RMG #13565 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2020); -- equation: O2(16) + C6H7O(1786) <=> C6H7O3(1959) # Reaction 330 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.98, 0.6375, -0.1371, 2.47e-03] - - [-0.8337, 0.8459, -0.09871, -0.03488] - - [-0.3915, 0.315, 0.04597, -0.03179] - - [-0.1578, 0.07335, 0.05324, -3.995e-03] - - [-0.05508, -2.231e-03, 0.02702, 7.513e-03] - - [-8.869e-03, -0.02344, 9.424e-03, 7.721e-03] - note: |- - Reaction index: Chemkin #330; RMG #14431 - PDep reaction: PDepNetwork #103 - Flux pairs: O2(16), C6H7O3(1959); C6H7O(1786), C6H7O3(1959); -- equation: C3H6(177) + C5H5O(1326) <=> C2H4(103) + C6H7O(1325) # Reaction 331 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.793, -1.319, -0.4636, -0.03128] - - [13.18, 0.9198, 0.2449, -0.04035] - - [0.7008, 0.1561, 0.07216, 0.01346] - - [0.1158, 0.111, 0.03188, -3.111e-03] - - [-0.01382, 0.03238, 0.02828, 9.155e-03] - - [-0.03791, -0.02244, 7.219e-03, 0.01104] - note: |- - Reaction index: Chemkin #331; RMG #15453 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C6H7O(1325); C3H6(177), C2H4(103); -- equation: C3H6(177) + C5H5O(1326) <=> H_rad(19) + C8H10O(1422) # Reaction 332 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.43, -1.664, -9.14e-03, -0.02972] - - [14.42, 0.8765, -0.1227, 0.06114] - - [0.6933, 0.3443, -0.1108, -0.02177] - - [0.1039, 0.1615, 0.02141, -0.04471] - - [-2.494e-03, 0.04619, 0.05985, -0.01477] - - [-0.02606, -9.189e-03, 0.02779, 4.973e-03] - note: |- - Reaction index: Chemkin #332; RMG #15454 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C8H10O(1422); C3H6(177), H_rad(19); -- equation: C8H13O(1583) <=> PB10(22) # Reaction 333 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.733, 1.419, -0.3414, 0.01742] - - [-0.7174, 1.256, -0.05066, -0.06493] - - [-0.6796, 0.5386, 0.05012, -0.01488] - - [-0.4042, 0.2395, 0.04232, -1.33e-03] - - [-0.2046, 0.07503, 0.03478, -1.691e-03] - - [-0.08326, -1.719e-03, 0.02296, -3.6e-05] - note: |- - Reaction index: Chemkin #333; RMG #15921 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), PB10(22); -- equation: C8H13O(1583) <=> H_rad(19) + 2BF(1) # Reaction 334 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.135, -0.1606, -0.3787, 6.114e-03] - - [2.672, 1.354, 0.04653, -0.06274] - - [-0.1959, 0.5019, 0.1036, -0.01214] - - [-0.2028, 0.154, 0.0709, 2.893e-03] - - [-0.1473, 1.837e-03, 0.03729, 7.825e-03] - - [-0.08349, -0.03967, 0.01126, 7.811e-03] - note: |- - Reaction index: Chemkin #334; RMG #15986 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), 2BF(1); -- equation: H_rad(19) + 2BF(1) <=> H_rad(19) + C8H12O(1300) # Reaction 335 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.37, -0.4742, -0.2264, -0.05324] - - [19.69, 0.4051, 0.1619, 0.01095] - - [-1.226, 0.07248, 0.05748, 0.03015] - - [-0.448, 3.445e-03, 9.655e-03, 0.01091] - - [-0.1766, -0.01306, -6.497e-03, -9.157e-04] - - [-0.07017, -0.01195, -7.777e-03, -3.589e-03] - note: |- - Reaction index: Chemkin #335; RMG #15868 - PDep reaction: PDepNetwork #116 - Flux pairs: 2BF(1), C8H12O(1300); H_rad(19), H_rad(19); -- equation: C8H13O(1583) <=> H_rad(19) + C8H12O(1300) # Reaction 336 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.16, 1.545, -0.2113, -0.0438] - - [19.39, 0.4054, 0.1612, 0.01031] - - [-1.389, 0.06228, 0.04917, 0.02467] - - [-0.4995, -4.216e-03, 4.184e-03, 7.677e-03] - - [-0.1871, -0.01194, -5.532e-03, -2.982e-04] - - [-0.06624, -7.239e-03, -4.473e-03, -1.757e-03] - note: |- - Reaction index: Chemkin #336; RMG #15900 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1300); -- equation: C6H7O(1912) <=> C6H7O(1325) # Reaction 337 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.304, 0.6062, -0.1355, 5.418e-03] - - [4.176, 0.9946, -0.1849, -7.302e-03] - - [0.03811, 0.5768, -0.05176, -0.02355] - - [-0.3738, 0.2526, 0.0144, -0.0156] - - [-0.21, 0.0819, 0.0226, -2.59e-03] - - [-0.05107, 0.0112, 0.01387, 2.85e-03] - note: |- - Reaction index: Chemkin #337; RMG #17094 - PDep reaction: PDepNetwork #189 - Flux pairs: C6H7O(1912), C6H7O(1325); -- equation: C6H7O(1912) <=> C6H7O(1785) # Reaction 338 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6, 0.5828, -0.1307, 5.077e-03] - - [5.015, 0.9635, -0.181, -6.638e-03] - - [0.3619, 0.5694, -0.05435, -0.02254] - - [-0.2612, 0.2561, 0.01163, -0.01571] - - [-0.2312, 0.08632, 0.02187, -3.192e-03] - - [-0.09609, 0.014, 0.01412, 2.556e-03] - note: |- - Reaction index: Chemkin #338; RMG #17095 - PDep reaction: PDepNetwork #189 - Flux pairs: C6H7O(1912), C6H7O(1785); -- equation: C6H7O(1912) <=> C6H7O(1786) # Reaction 339 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.466, 2.085, -0.02975, 1.948e-03] - - [0.1156, 0.1654, -0.04954, 5.906e-03] - - [-0.2705, 0.1328, -0.03793, 3.45e-03] - - [-0.1459, 0.09203, -0.0237, 9.27e-04] - - [-0.0479, 0.05447, -0.0117, -8.696e-04] - - [-7.783e-03, 0.02756, -3.939e-03, -1.485e-03] - note: |- - Reaction index: Chemkin #339; RMG #17086 - PDep reaction: PDepNetwork #189 - Flux pairs: C6H7O(1912), C6H7O(1786); -- equation: PB8(20) <=> P3-2(60) + PC4H9(264) # Reaction 340 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.5664, 0.4145, -0.07472, -2.196e-04] - - [9.22, 0.6773, -0.1019, -7.278e-03] - - [-0.4086, 0.3758, -0.02129, -0.01286] - - [-0.233, 0.1466, 0.01951, -8.066e-03] - - [-0.1268, 0.04666, 0.02034, -1.348e-03] - - [-0.0718, 0.01661, 0.01177, 9.195e-04] - note: |- - Reaction index: Chemkin #340; RMG #7687 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), P3-2(60); PB8(20), PC4H9(264); -- equation: PB9(21) <=> P3-2(60) + PC4H9(264) # Reaction 341 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.184, -0.6069, -0.1262, 0.03014] - - [9.938, 1.56, -0.05969, -0.01315] - - [-0.3056, 0.5664, 0.01044, -0.03175] - - [-0.3199, 0.2187, 0.034, -0.01539] - - [-0.1832, 0.097, 0.03371, -2.029e-04] - - [-0.08233, 0.01641, 0.01713, 3.463e-03] - note: |- - Reaction index: Chemkin #341; RMG #8928 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), P3-2(60); PB9(21), PC4H9(264); -- equation: H_rad(19) + 2BF(1) <=> P3-2(60) + PC4H9(264) # Reaction 342 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.317, -1.224, -0.1172, -1.259e-03] - - [3.069, 0.9348, -0.05592, -0.02517] - - [0.08116, 0.2045, 0.06347, -9.717e-03] - - [-0.05882, -0.02044, 0.04177, 7.154e-03] - - [-7.165e-04, 8.963e-04, 0.01116, 5.712e-03] - - [-0.01309, 0.01864, 5.107e-03, 2.116e-03] - note: |- - Reaction index: Chemkin #342; RMG #12320 - PDep reaction: PDepNetwork #114 - Flux pairs: 2BF(1), P3-2(60); H_rad(19), PC4H9(264); -- equation: C8H13O(1572) <=> P3-2(60) + PC4H9(264) # Reaction 343 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.5697, -0.7744, -0.3441, -0.02913] - - [5.585, 1.844, 0.06435, -1.829e-03] - - [-0.4919, 0.4889, 0.04112, -0.01532] - - [-0.3176, 0.1456, 0.04414, -6.578e-03] - - [-0.1151, 0.05331, 0.03914, 4.398e-03] - - [-0.05309, -4.392e-03, 0.01823, 5.325e-03] - note: |- - Reaction index: Chemkin #343; RMG #13152 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), P3-2(60); C8H13O(1572), PC4H9(264); -- equation: hydroperoxyl(17) + NC3H7O2(178) <=> O2(16) + NC3H7O2H(179) # Reaction 344 - rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3.275} - note: |- - Reaction index: Chemkin #344; RMG #1023 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), NC3H7O2H(179); hydroperoxyl(17), O2(16); -- equation: NC3H7O2H(179) + 2BF_radical_2(6) <=> NC3H7O2(178) + 2BF(1) # Reaction 345 - rate-constant: {A: 2.51e-11, b: 6.77, Ea: -8.6} - note: |- - Reaction index: Chemkin #345; RMG #9410 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_2(6), 2BF(1); - Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -36.0 to -36.0 kJ/mol. -- equation: NC3H7O2H(179) + 2BF_radical_1(4) <=> NC3H7O2(178) + 2BF(1) # Reaction 346 - rate-constant: {A: 2.51e-11, b: 6.77, Ea: -8.6} - note: |- - Reaction index: Chemkin #346; RMG #9411 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_1(4), 2BF(1); - Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -36.0 to -36.0 kJ/mol. -- equation: NC3H7O2H(179) + 2BF_radical_3(8) <=> NC3H7O2(178) + 2BF(1) # Reaction 347 - rate-constant: {A: 1.73e-10, b: 6.3, Ea: -2.14} - note: |- - Reaction index: Chemkin #347; RMG #9412 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_3(8), 2BF(1); - Estimated using template [ROOH_pri;C_rad/H/OneDeC] for rate rule [ROOH_pri;C_rad/H/CdCs] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: NC3H7O2H(179) + 2BF_radical_0(2) <=> NC3H7O2(178) + 2BF(1) # Reaction 348 - rate-constant: {A: 2.51e-11, b: 6.77, Ea: -8.6} - note: |- - Reaction index: Chemkin #348; RMG #9413 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); 2BF_radical_0(2), 2BF(1); - Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -36.0 to -36.0 kJ/mol. -- equation: NC3H7O2H(179) + C8H11O(10) <=> NC3H7O2(178) + 2BF(1) # Reaction 349 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #349; RMG #9414 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(10), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: NC3H7O2H(179) + C8H11O(12) <=> NC3H7O2(178) + 2BF(1) # Reaction 350 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #350; RMG #9415 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(12), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/Cd] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: NC3H7O2H(179) + C8H11O(14) <=> NC3H7O2(178) + 2BF(1) # Reaction 351 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #351; RMG #9416 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), NC3H7O2(178); C8H11O(14), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [ROOH_pri;Cd_rad/NonDeO] - Euclidian distance = 1.4142135623730951 - family: H_Abstraction -- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_2(6) # Reaction 352 - rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} - note: |- - Reaction index: Chemkin #352; RMG #10332 - Template reaction: H_Abstraction - Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_2(6); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_1(4) # Reaction 353 - rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} - note: |- - Reaction index: Chemkin #353; RMG #10333 - Template reaction: H_Abstraction - Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_1(4); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_3(8) # Reaction 354 - rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} - note: |- - Reaction index: Chemkin #354; RMG #10334 - Template reaction: H_Abstraction - Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C3H6OOH1-3(195) + 2BF(1) <=> NC3H7O2H(179) + 2BF_radical_0(2) # Reaction 355 - rate-constant: {A: 1.630301e-04, b: 4.81, Ea: 8.49} - note: |- - Reaction index: Chemkin #355; RMG #10335 - Template reaction: H_Abstraction - Flux pairs: C3H6OOH1-3(195), NC3H7O2H(179); 2BF(1), 2BF_radical_0(2); - Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: NC3H7O2H(179) + C8H11O(10) <=> C3H6OOH1-3(195) + 2BF(1) # Reaction 356 - rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} - note: |- - Reaction index: Chemkin #356; RMG #10336 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(10), 2BF(1); - Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: NC3H7O2H(179) + C8H11O(12) <=> C3H6OOH1-3(195) + 2BF(1) # Reaction 357 - rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} - note: |- - Reaction index: Chemkin #357; RMG #10337 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(12), 2BF(1); - Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: NC3H7O2H(179) + C8H11O(14) <=> C3H6OOH1-3(195) + 2BF(1) # Reaction 358 - rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} - note: |- - Reaction index: Chemkin #358; RMG #10338 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2H(179), C3H6OOH1-3(195); C8H11O(14), 2BF(1); - Estimated using template [C/H3/Cs\H2\Cs|O;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + NC3H7(175) <=> NC3H7O2H(179) # Reaction 359 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.09, 0.133, -0.03579, 2.565e-03] - - [0.1712, 0.2489, -0.06518, 3.86e-03] - - [-0.08573, 0.2035, -0.04862, 8.186e-04] - - [-0.1001, 0.1439, -0.0282, -2.267e-03] - - [-0.07242, 0.08585, -0.01043, -3.902e-03] - - [-0.04162, 0.04057, 9.052e-04, -3.671e-03] - note: |- - Reaction index: Chemkin #359; RMG #16279 - PDep reaction: PDepNetwork #50 - Flux pairs: hydroperoxyl(17), NC3H7O2H(179); NC3H7(175), NC3H7O2H(179); -- equation: hydroperoxyl(17) + NC3H7(175) <=> H_rad(19) + NC3H7O2(178) # Reaction 360 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.005, -1.569, -0.07463, 1.33e-03] - - [7.317, 0.7374, -0.107, -6.021e-03] - - [0.6066, 0.4562, -0.02396, -0.01778] - - [-9.068e-04, 0.187, 0.03286, -0.01666] - - [-0.07663, 0.0255, 0.04158, -5.371e-03] - - [-0.04702, -0.03201, 0.02306, 4.236e-03] - note: |- - Reaction index: Chemkin #360; RMG #16280 - PDep reaction: PDepNetwork #50 - Flux pairs: NC3H7(175), NC3H7O2(178); hydroperoxyl(17), H_rad(19); -- equation: hydroperoxyl(17) + NC3H7(175) <=> H_rad(19) + C3H6OOH1-3(195) # Reaction 361 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.478, -1.386, -0.1162, 0.01186] - - [11.62, 0.8769, -0.08425, -0.02227] - - [0.3264, 0.3873, 0.04713, -0.03107] - - [-0.01817, 0.08441, 0.06612, -6.746e-03] - - [-0.05398, -0.02526, 0.03168, 0.01037] - - [-0.03323, -0.03806, 2.073e-03, 0.01053] - note: |- - Reaction index: Chemkin #361; RMG #16281 - PDep reaction: PDepNetwork #50 - Flux pairs: NC3H7(175), C3H6OOH1-3(195); hydroperoxyl(17), H_rad(19); -- equation: C8H12O(1363) <=> 2BF(1) # Reaction 362 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.69, 0.6903, -0.06763, 7.505e-03] - - [15.28, 1.043, -0.05615, -8.774e-04] - - [-1.214, 0.4276, 0.03645, -6.513e-03] - - [-0.5665, 0.02725, 0.03871, 4.793e-03] - - [-0.1642, -0.0757, 5.022e-04, 9.062e-03] - - [-7.487e-03, -0.03996, -0.01712, 3.577e-03] - note: |- - Reaction index: Chemkin #362; RMG #16678 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), 2BF(1); -- equation: NC3H7(175) + C5H5O(1326) <=> C8H12O(1363) # Reaction 363 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.2907, -0.9751, -0.1106, 0.01557] - - [5.181, 1.32, -0.06154, 1.851e-03] - - [-0.3121, 0.2883, 0.03946, 6.082e-03] - - [-0.342, -0.08882, -0.01567, 0.01484] - - [-0.1072, -0.03414, -0.0463, 9.432e-05] - - [-0.01403, 0.04405, -0.01951, -9.208e-03] - note: |- - Reaction index: Chemkin #363; RMG #9082 - PDep reaction: PDepNetwork #74 - Flux pairs: NC3H7(175), C8H12O(1363); C5H5O(1326), C8H12O(1363); -- equation: C8H12O(1334) <=> C8H12O(1363) # Reaction 364 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.12, 0.595, -0.1435, -0.01144] - - [13.18, 0.9875, -0.2011, -0.01847] - - [0.1527, 0.5383, -0.03305, -3.775e-03] - - [-0.08859, 0.1418, 0.06832, 0.01306] - - [-0.1449, -0.03309, 0.05799, 0.0169] - - [-0.1104, -0.0281, 3.109e-03, 5.861e-03] - note: |- - Reaction index: Chemkin #364; RMG #9380 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), C8H12O(1363); -- equation: C8H12O(1300) <=> C8H12O(1363) # Reaction 365 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.656, 2.114, -0.04295, 8.901e-03] - - [1.532, 0.2103, -0.0769, 0.01473] - - [-0.1547, 0.1661, -0.05468, 7.478e-03] - - [-0.0964, 0.1129, -0.02962, 2.548e-04] - - [-0.06099, 0.06716, -0.0106, -3.834e-03] - - [-0.03695, 0.03651, -6.554e-04, -4.397e-03] - note: |- - Reaction index: Chemkin #365; RMG #9527 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), C8H12O(1363); -- equation: C8H12O(1732) <=> C8H12O(1363) # Reaction 366 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.632, 1.679, -0.2866, -0.02694] - - [0.1456, 0.784, 0.04578, 8.186e-03] - - [-0.1122, 0.2129, -0.03311, 0.02799] - - [-0.1193, 0.1037, -0.02159, -3.703e-03] - - [-0.07146, 0.07691, 0.01197, -0.01061] - - [-0.04728, 0.03758, 0.01513, -3.372e-03] - note: |- - Reaction index: Chemkin #366; RMG #10839 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), C8H12O(1363); -- equation: C8H12O(1825) <=> C8H12O(1363) # Reaction 367 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.774, 0.3537, -0.2143, -0.04401] - - [7.093, 1.057, -0.03443, 0.02574] - - [-0.5112, 0.4792, -4.556e-03, -5.96e-03] - - [-0.2841, 0.1612, 0.03459, -4.634e-03] - - [-0.1453, 0.02887, 0.01832, 4.292e-03] - - [-0.07538, 9.598e-03, 2.955e-03, 6.327e-03] - note: |- - Reaction index: Chemkin #367; RMG #11497 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), C8H12O(1363); -- equation: C8H12O(1354) <=> C8H12O(1363) # Reaction 368 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.195, 2.087, -0.03369, 7.307e-03] - - [1.32, 0.1631, -0.062, 0.01281] - - [-0.1306, 0.1352, -0.0481, 8.23e-03] - - [-0.07755, 0.09912, -0.03088, 3.018e-03] - - [-0.05199, 0.06469, -0.01566, -8.853e-04] - - [-0.03334, 0.03807, -5.382e-03, -2.664e-03] - note: |- - Reaction index: Chemkin #368; RMG #12077 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), C8H12O(1363); -- equation: C8H12O(1363) <=> C8H12O(1339) # Reaction 369 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.86, 0.195, -0.06186, 0.01321] - - [15.34, 0.3562, -0.1076, 0.0209] - - [0.07416, 0.2733, -0.06964, 8.747e-03] - - [-0.1098, 0.1791, -0.03075, -1.735e-03] - - [-0.101, 0.1034, -5.481e-03, -5.885e-03] - - [-0.06557, 0.05552, 4.501e-03, -4.74e-03] - note: |- - Reaction index: Chemkin #369; RMG #16684 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), C8H12O(1339); -- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + C5H5O(2020) # Reaction 370 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.677, -2.048, -0.2225, -3.297e-03] - - [12.32, 1.014, 0.04484, 0.02116] - - [0.08946, 0.1625, -0.07263, 5.689e-03] - - [-0.2641, 0.09151, -0.01798, -0.03149] - - [-0.1341, 0.06633, 0.03595, -0.01352] - - [-0.02559, 0.02615, 0.02211, 2.684e-03] - note: |- - Reaction index: Chemkin #370; RMG #16299 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C5H5O(2020); NC3H7(175), NC3H7(175); -- equation: C8H12O(1334) <=> NC3H7(175) + C5H5O(2020) # Reaction 371 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.15, -0.9492, -0.3474, 6.257e-03] - - [21.34, 1.638, -0.01207, -0.04322] - - [-0.08953, 0.3422, 0.09078, 0.02721] - - [-0.3046, -0.06792, -0.01818, 1.133e-03] - - [-0.09069, 0.01436, -9.132e-03, -0.01188] - - [-0.01794, 0.05771, 0.01044, -7.016e-03] - note: |- - Reaction index: Chemkin #371; RMG #16330 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2020); -- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(2020) # Reaction 372 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.725, 0.3306, -0.08968, 0.01076] - - [10.18, 0.5561, -0.1319, 7.751e-03] - - [0.1837, 0.3327, -0.0413, -0.0131] - - [-0.228, 0.1382, 0.0206, -0.01922] - - [-0.1392, 0.04063, 0.03192, -0.01067] - - [-0.02556, 0.01673, 0.01643, -4.265e-04] - note: |- - Reaction index: Chemkin #372; RMG #16361 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2020); -- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(2020) # Reaction 373 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.438, 0.06247, -0.2666, -0.03509] - - [5.607, 0.9854, 0.01368, 0.02386] - - [0.3974, 0.2814, -0.03416, -7.804e-03] - - [-0.2523, 0.09164, 0.02473, -0.02534] - - [-0.1488, 0.03398, 0.04113, -6.555e-03] - - [-0.03328, 0.01655, 0.01521, 4.331e-03] - note: |- - Reaction index: Chemkin #373; RMG #16392 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2020); -- equation: C8H12O(1825) <=> NC3H7(175) + C5H5O(2020) # Reaction 374 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.764, -0.4753, -0.3456, -0.03158] - - [17.76, 0.9941, 0.07577, 4.805e-03] - - [-0.1151, 0.2399, -4.694e-03, 0.03176] - - [-0.2958, 0.08946, -0.01373, -1.716e-03] - - [-0.2159, 0.06274, 8.876e-03, -0.01397] - - [-0.08649, 0.03483, 0.01268, -5.095e-03] - note: |- - Reaction index: Chemkin #374; RMG #16423 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2020); -- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(2020) # Reaction 375 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.493, 0.3016, -0.08503, 0.0113] - - [12.32, 0.5126, -0.1286, 0.0101] - - [0.02344, 0.3183, -0.04756, -0.01003] - - [-0.2405, 0.143, 0.01179, -0.0179] - - [-0.1369, 0.04856, 0.02724, -0.01168] - - [-0.02502, 0.02004, 0.01631, -2.085e-03] - note: |- - Reaction index: Chemkin #375; RMG #16454 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2020); -- equation: C8H12O(1339) <=> NC3H7(175) + C5H5O(2020) # Reaction 376 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.11, -1.369, -0.1656, 0.02988] - - [27.6, 1.005, -0.2142, 0.02117] - - [0.05123, 0.5384, -0.03638, -0.02095] - - [-0.3303, 0.1945, 0.05149, -0.02468] - - [-0.2213, 0.05704, 0.04447, -6.822e-03] - - [-0.08369, 0.03366, 0.01104, 4.863e-03] - note: |- - Reaction index: Chemkin #376; RMG #16485 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2020); -- equation: NC3H7O2(178) + PB8(20) <=> NC3H7O2H(179) + 2BF(1) # Reaction 377 - rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #377; RMG #16583 - Template reaction: Disproportionation - Flux pairs: NC3H7O2(178), NC3H7O2H(179); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -- equation: C3H6OOH1-3(195) + PB8(20) <=> NC3H7O2H(179) + 2BF(1) # Reaction 378 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #378; RMG #16586 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: NC3H7O2(178) + PB9(21) <=> NC3H7O2H(179) + 2BF(1) # Reaction 379 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #379; RMG #16587 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); NC3H7O2(178), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C3H6OOH1-3(195) + PB9(21) <=> NC3H7O2H(179) + 2BF(1) # Reaction 380 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #380; RMG #16590 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7O2(178) + PB10(22) <=> NC3H7O2H(179) + 2BF(1) # Reaction 381 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #381; RMG #16591 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); NC3H7O2(178), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C3H6OOH1-3(195) + PB10(22) <=> NC3H7O2H(179) + 2BF(1) # Reaction 382 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #382; RMG #16594 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C3H6OOH1-3(195) <=> O2(16) + NC3H7O2H(179) # Reaction 383 - rate-constant: {A: 3.062323, b: 3.295, Ea: 9.354} - note: |- - Reaction index: Chemkin #383; RMG #16601 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: NC3H7O2H(179) <=> H_rad(19) + NC3H7O2(178) # Reaction 384 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.61, 0.2743, -0.06394, 3.868e-03] - - [25.84, 0.4907, -0.1057, 2.523e-03] - - [-0.256, 0.3515, -0.05676, -6.848e-03] - - [-0.192, 0.1977, -0.011, -0.01163] - - [-0.1042, 0.08, 0.0137, -9.407e-03] - - [-0.04278, 0.01355, 0.01792, -3.803e-03] - note: |- - Reaction index: Chemkin #384; RMG #16610 - PDep reaction: PDepNetwork #177 - Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), NC3H7O2(178); -- equation: NC3H7O2H(179) <=> H_rad(19) + C3H6OOH1-3(195) # Reaction 385 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.5, 0.4985, -0.1168, 0.0132] - - [30.95, 0.7388, -0.113, -0.01502] - - [-0.4045, 0.3767, 5.475e-03, -0.03097] - - [-0.2275, 0.1281, 0.04466, -0.01659] - - [-0.0951, 0.01289, 0.03372, 2.903e-04] - - [-0.02664, -0.02137, 0.01304, 6.764e-03] - note: |- - Reaction index: Chemkin #385; RMG #16611 - PDep reaction: PDepNetwork #177 - Flux pairs: NC3H7O2H(179), H_rad(19); NC3H7O2H(179), C3H6OOH1-3(195); -- equation: C8H12O(1363) <=> NC3H7(175) + C5H5O(2020) # Reaction 386 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.44, 0.2014, -0.07006, 0.01341] - - [22.72, 0.3495, -0.1128, 0.01711] - - [-0.3271, 0.2339, -0.05734, -1.044e-04] - - [-0.1568, 0.1235, -0.0112, -0.01054] - - [-0.07626, 0.05614, 8.56e-03, -0.01031] - - [-0.04151, 0.02837, 8.632e-03, -4.858e-03] - note: |- - Reaction index: Chemkin #386; RMG #16615 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2020); -- equation: hydroperoxyl(17) + NC3H7(175) <=> OH(18) + NC3H7O(261) # Reaction 387 - rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1.0} - note: |- - Reaction index: Chemkin #387; RMG #1015 - Library reaction: CurranPentane - Flux pairs: NC3H7(175), NC3H7O(261); hydroperoxyl(17), OH(18); -- equation: NC3H7O2(178) + NC3H7O2(178) => O2(16) + NC3H7O(261) + NC3H7O(261) # Reaction 388 - rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1.86} - note: |- - Reaction index: Chemkin #388; RMG #1046 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7O2(178), O2(16); NC3H7O2(178), NC3H7O(261); -- equation: NC3H7(175) + NC3H7O2(178) <=> NC3H7O(261) + NC3H7O(261) # Reaction 389 - rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1.0} - note: |- - Reaction index: Chemkin #389; RMG #1056 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), NC3H7O(261); NC3H7(175), NC3H7O(261); -- equation: NC3H7O2H(179) <=> OH(18) + NC3H7O(261) # Reaction 390 - rate-constant: {A: 1.5e+16, b: 0.0, Ea: 42.755} - note: |- - Reaction index: Chemkin #390; RMG #1058 - Library reaction: CurranPentane - Flux pairs: NC3H7O2H(179), OH(18); NC3H7O2H(179), NC3H7O(261); - Ea raised from 177.8 to 178.9 kJ/mol to match endothermicity of reaction. -- equation: C8H12O(1363) <=> C8H12O(1331) # Reaction 391 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.3, 1.538, -0.323, -0.02664] - - [24.18, 1.182, 0.1657, 0.03588] - - [-0.2304, 0.123, -0.05168, 0.02913] - - [-0.1863, 0.04709, -0.04907, -0.01616] - - [-0.05677, 0.0594, 3.957e-04, -0.01852] - - [-0.01521, 0.04091, 0.01425, -5.475e-03] - note: |- - Reaction index: Chemkin #391; RMG #16681 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), C8H12O(1331); -- equation: C8H12O(1363) <=> C8H12O(1531) # Reaction 392 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.92, 2.125, -0.04539, 9.002e-03] - - [17.26, 0.2314, -0.08092, 0.01471] - - [0.128, 0.1814, -0.05667, 6.979e-03] - - [-0.03832, 0.1217, -0.02956, -5.885e-04] - - [-0.06032, 0.07096, -9.329e-03, -4.669e-03] - - [-0.03819, 0.03743, 8.675e-04, -4.932e-03] - note: |- - Reaction index: Chemkin #392; RMG #16683 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), C8H12O(1531); -- equation: C8H12O(1363) <=> NC3H7(175) + C5H5O(1347) # Reaction 393 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.99, 0.2649, -0.08234, 0.01316] - - [24.55, 0.4508, -0.1257, 0.01342] - - [0.02369, 0.2836, -0.05103, -6.974e-03] - - [-0.07255, 0.1338, 4.113e-03, -0.01597] - - [-0.06094, 0.05214, 0.02051, -0.01155] - - [-0.03915, 0.02544, 0.01321, -3.186e-03] - note: |- - Reaction index: Chemkin #393; RMG #16685 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(1347); -- equation: C8H12O(1363) <=> C2H5(127) + C6H7O(1325) # Reaction 394 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.18, -0.7429, -0.1609, 0.02228] - - [20.12, 1.299, -0.01873, -8.631e-03] - - [-0.3148, 0.1513, 0.03065, 0.01809] - - [-0.2923, -0.06083, -0.05214, 0.01064] - - [-0.1, 0.03167, -0.03845, -0.01299] - - [-0.02855, 0.05981, 3.308e-03, -0.01129] - note: |- - Reaction index: Chemkin #394; RMG #16686 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), C2H5(127); C8H12O(1363), C6H7O(1325); -- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 395 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.8, -0.4067, -0.2203, 0.01726] - - [22.93, 1.132, 0.0558, -6.966e-03] - - [-0.04225, 0.1163, -0.02774, 0.02927] - - [-0.1571, 0.0237, -0.06054, -0.01143] - - [-0.07174, 0.0683, -3.916e-03, -0.02065] - - [-0.03378, 0.05099, 0.01959, -5.216e-03] - note: |- - Reaction index: Chemkin #395; RMG #16688 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_2(6); -- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 396 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.69, -0.4526, -0.2144, 0.01965] - - [22.52, 1.168, 0.04678, -0.01013] - - [-0.08451, 0.1158, -0.0187, 0.02906] - - [-0.1754, 0.01393, -0.06234, -8.224e-03] - - [-0.07504, 0.06699, -8.315e-03, -0.02076] - - [-0.03337, 0.05319, 0.01894, -6.221e-03] - note: |- - Reaction index: Chemkin #396; RMG #16689 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_1(4); -- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 397 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.72, -0.8184, -0.14, 0.01912] - - [19.86, 1.359, -0.04649, -3.546e-03] - - [-0.1654, 0.2063, 0.03507, 0.0116] - - [-0.2529, -0.0736, -0.04109, 0.01212] - - [-0.0773, 0.01952, -0.04348, -9.594e-03] - - [-0.01719, 0.06432, -1.93e-03, -0.01212] - note: |- - Reaction index: Chemkin #397; RMG #16690 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_3(8); -- equation: C8H12O(1363) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 398 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.31, -0.3466, -0.2256, 0.01344] - - [23.26, 1.09, 0.06342, -1.48e-03] - - [-0.03909, 0.1187, -0.03896, 0.02815] - - [-0.1504, 0.03628, -0.05697, -0.01557] - - [-0.07283, 0.0699, 2.028e-03, -0.0202] - - [-0.03635, 0.04802, 0.02037, -3.927e-03] - note: |- - Reaction index: Chemkin #398; RMG #16691 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), 2BF_radical_0(2); -- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(10) # Reaction 399 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.83, 0.2519, -0.1423, -3.772e-04] - - [28.32, 0.5735, -0.08436, 0.03072] - - [-0.344, 0.2842, -0.03124, -0.01123] - - [-0.04586, 0.07332, -2.775e-03, -0.02725] - - [-0.0919, 0.05238, 0.03, -7.485e-03] - - [-0.06185, 0.0301, 0.0137, 1.049e-03] - note: |- - Reaction index: Chemkin #399; RMG #16692 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(10); -- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(12) # Reaction 400 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.69, 0.3205, -0.1009, 0.01768] - - [27.47, 0.4971, -0.1273, 8.146e-03] - - [-0.24, 0.2874, -0.03834, -0.01326] - - [-0.1224, 0.1192, 0.01749, -0.01869] - - [-0.07516, 0.04446, 0.02448, -9.824e-03] - - [-0.04807, 0.02606, 0.01145, -8.373e-04] - note: |- - Reaction index: Chemkin #400; RMG #16693 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(12); -- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(14) # Reaction 401 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.14, 0.189, -0.1817, -0.0205] - - [28.45, 0.6164, -0.05636, 0.04426] - - [-0.2903, 0.2955, -0.02375, -6.93e-03] - - [-0.03471, 0.07642, -1.005e-03, -0.0258] - - [-0.09121, 0.04892, 0.02755, -8.734e-03] - - [-0.0621, 0.02638, 0.0113, -1.898e-04] - note: |- - Reaction index: Chemkin #401; RMG #16694 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(14); -- equation: O2(16) + R1_44(40) <=> OH(18) + CH2O(86) # Reaction 402 - rate-constant: {A: 2.641, b: 3.283, Ea: 8.105} - note: |- - Reaction index: Chemkin #402; RMG #264 - Library reaction: CurranPentane - Flux pairs: R1_44(40), CH2O(86); O2(16), OH(18); -- equation: OH(18) + C2H4(103) <=> CH2O(86) + R1_44(40) # Reaction 403 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 5.35, b: 2.92, Ea: -1.733} - - {P: 0.025 atm, A: 31.9, b: 2.71, Ea: -1.172} - - {P: 0.1 atm, A: 555.0, b: 2.36, Ea: -0.181} - - {P: 1.0 atm, A: 1.78e+05, b: 1.68, Ea: 2.06} - - {P: 10.0 atm, A: 2.37e+09, b: 0.56, Ea: 6.007} - - {P: 100.0 atm, A: 2.76e+13, b: -0.5, Ea: 11.455} - note: |- - Reaction index: Chemkin #403; RMG #415 - Library reaction: CurranPentane - Flux pairs: C2H4(103), CH2O(86); OH(18), R1_44(40); -- equation: C3H6OOH1-3(195) => OH(18) + CH2O(86) + C2H4(103) # Reaction 404 - rate-constant: {A: 2.89e+09, b: 1.3, Ea: 26.7} - note: |- - Reaction index: Chemkin #404; RMG #705 - Library reaction: CurranPentane - Flux pairs: C3H6OOH1-3(195), OH(18); C3H6OOH1-3(195), CH2O(86); C3H6OOH1-3(195), C2H4(103); -- equation: CH2O(86) + C2H5(127) <=> NC3H7O(261) # Reaction 405 - rate-constant: {A: 1.0e+11, b: 0.0, Ea: 3.496} - note: |- - Reaction index: Chemkin #405; RMG #1060 - Library reaction: CurranPentane - Flux pairs: CH2O(86), NC3H7O(261); C2H5(127), NC3H7O(261); -- equation: hydroperoxyl(17) + C2H5(127) <=> OH(18) + CH2O(86) + R1_44(40) # Reaction 406 - rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #406; RMG #4292 - Library reaction: JetSurF2.0 - Flux pairs: C2H5(127), CH2O(86); hydroperoxyl(17), OH(18); hydroperoxyl(17), R1_44(40); -- equation: hydroperoxyl(17) + NC3H7(175) <=> OH(18) + CH2O(86) + C2H5(127) # Reaction 407 - rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #407; RMG #4318 - Library reaction: JetSurF2.0 - Flux pairs: NC3H7(175), C2H5(127); hydroperoxyl(17), OH(18); hydroperoxyl(17), CH2O(86); -- equation: hydroperoxyl(17) + PC4H9(264) <=> OH(18) + CH2O(86) + NC3H7(175) # Reaction 408 - rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #408; RMG #4349 - Library reaction: JetSurF2.0 - Flux pairs: PC4H9(264), NC3H7(175); hydroperoxyl(17), OH(18); hydroperoxyl(17), CH2O(86); -- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1334) # Reaction 409 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.78, -6.109e-04, -4.261e-04, -2.403e-04] - - [25.57, -4.625e-04, -3.225e-04, -1.818e-04] - - [0.1573, -1.432e-04, -9.979e-05, -5.622e-05] - - [-0.01855, -1.391e-05, -9.678e-06, -5.435e-06] - - [-0.03225, 2.684e-05, 1.872e-05, 1.056e-05] - - [-0.01899, 2.964e-05, 2.066e-05, 1.164e-05] - note: |- - Reaction index: Chemkin #409; RMG #17038 - PDep reaction: PDepNetwork #185 - Flux pairs: 2BF(1), C8H12O(1334); OH(18), OH(18); -- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1300) # Reaction 410 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.28, -8.565e-03, -5.623e-03, -3.011e-03] - - [25.68, -7.422e-03, -5.427e-03, -3.078e-03] - - [0.2967, -2.783e-03, -1.935e-03, -1.122e-03] - - [0.05485, 2.12e-03, 1.466e-03, 8.146e-04] - - [-0.01278, 3.372e-03, 2.314e-03, 1.279e-03] - - [-8.038e-03, 2.132e-03, 1.471e-03, 8.062e-04] - note: |- - Reaction index: Chemkin #410; RMG #17039 - PDep reaction: PDepNetwork #185 - Flux pairs: 2BF(1), C8H12O(1300); OH(18), OH(18); -- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1363) # Reaction 411 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-39.77, -5.306e-04, -3.701e-04, -2.088e-04] - - [37.85, -4.165e-04, -2.904e-04, -1.638e-04] - - [0.6419, -1.223e-04, -8.523e-05, -4.803e-05] - - [0.114, -6.515e-06, -4.529e-06, -2.538e-06] - - [2.059e-03, 2.497e-05, 1.741e-05, 9.818e-06] - - [-8.863e-03, 2.392e-05, 1.667e-05, 9.395e-06] - note: |- - Reaction index: Chemkin #411; RMG #17040 - PDep reaction: PDepNetwork #185 - Flux pairs: 2BF(1), C8H12O(1363); OH(18), OH(18); -- equation: OH(18) + 2BF(1) <=> OH(18) + C8H12O(1339) # Reaction 412 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-57.69, -4.842e-04, -3.377e-04, -1.905e-04] - - [52.95, -3.764e-04, -2.625e-04, -1.48e-04] - - [0.563, -1.065e-04, -7.428e-05, -4.186e-05] - - [0.1076, -3.4e-06, -2.36e-06, -1.319e-06] - - [8.701e-03, 2.274e-05, 1.586e-05, 8.944e-06] - - [-5.061e-03, 2.07e-05, 1.443e-05, 8.136e-06] - note: |- - Reaction index: Chemkin #412; RMG #17041 - PDep reaction: PDepNetwork #185 - Flux pairs: 2BF(1), C8H12O(1339); OH(18), OH(18); -- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_3(8) # Reaction 413 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.108, 0.2434, -0.06426, 2.377e-03] - - [1.184, 0.4364, -0.1094, 1.32e-03] - - [-0.05431, 0.3122, -0.06444, -5.685e-03] - - [-0.09799, 0.1742, -0.01962, -0.01002] - - [-0.05907, 0.07192, 6.255e-03, -8.787e-03] - - [-0.0262, 0.01965, 0.01192, -4.262e-03] - note: |- - Reaction index: Chemkin #413; RMG #113859 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), 2BF_radical_3(8); C6H6O(1445), 2BF_radical_3(8); -- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_0(2) # Reaction 414 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.728, -1.116, -0.5335, -0.02875] - - [7.075, 1.28, 0.06107, -0.02269] - - [0.4949, 0.565, -0.02283, -0.0223] - - [-0.0458, 0.3412, 0.02677, -0.01335] - - [-0.1197, 0.1036, 0.0376, -9.419e-03] - - [-0.07714, -0.01294, 0.02651, -3.377e-03] - note: |- - Reaction index: Chemkin #414; RMG #113857 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), 2BF_radical_0(2); C6H6O(1445), 2BF_radical_0(2); -- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_1(4) # Reaction 415 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.871, -0.3784, -0.3704, -0.06494] - - [7.454, 1.025, 0.06236, 8.789e-03] - - [0.4355, 0.3665, -0.03549, 0.02602] - - [0.01304, 0.2499, -8.547e-03, -0.01088] - - [-0.1451, 0.1162, 0.02399, -0.01919] - - [-0.1077, 8.988e-03, 0.02318, -0.01025] - note: |- - Reaction index: Chemkin #415; RMG #113858 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), 2BF_radical_1(4); C6H6O(1445), 2BF_radical_1(4); -- equation: C2H5(127) + C6H6O(1445) <=> 2BF_radical_2(6) # Reaction 416 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.729, -0.03929, -0.1912, -0.05037] - - [3.019, 0.4543, -0.04738, 0.02683] - - [0.09617, 0.3383, -0.05617, 0.01038] - - [-0.07361, 0.2505, -0.02634, -7.694e-04] - - [-0.09608, 0.125, -0.01135, -0.01125] - - [-0.05543, 0.03886, 3.154e-03, -0.01343] - note: |- - Reaction index: Chemkin #416; RMG #113856 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), 2BF_radical_2(6); C6H6O(1445), 2BF_radical_2(6); -- equation: C8H11O(10) <=> C2H5(127) + C6H6O(1445) # Reaction 417 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.9307, -0.2961, -0.3594, -0.08083] - - [5.583, 0.8114, 0.02986, 0.04374] - - [0.2002, 0.431, -0.03921, 0.01004] - - [-0.0641, 0.2491, -6.402e-03, -0.01211] - - [-0.08832, 0.08412, 0.01094, -0.02015] - - [-0.07261, 8.15e-03, 0.02036, -0.01394] - note: |- - Reaction index: Chemkin #417; RMG #8557 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C2H5(127); C8H11O(10), C6H6O(1445); -- equation: C8H11O(12) <=> C2H5(127) + C6H6O(1445) # Reaction 418 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.04887, -1.019, -0.4576, -0.0939] - - [6.354, 1.632, 0.01994, 0.01521] - - [0.4021, 0.3062, 0.03289, 0.01635] - - [-0.03015, 0.1672, -8.202e-03, 3.219e-04] - - [-0.2034, 0.1068, 9.571e-03, -0.01509] - - [-0.1319, 0.02784, 0.02627, -9.745e-03] - note: |- - Reaction index: Chemkin #418; RMG #8698 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C2H5(127); C8H11O(12), C6H6O(1445); -- equation: C8H11O(14) <=> C2H5(127) + C6H6O(1445) # Reaction 419 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.188, -1.262, -0.2004, -0.02701] - - [6.097, 1.479, -0.1084, 0.01554] - - [0.1064, 0.7323, -0.03385, -0.03035] - - [-0.3639, 0.2404, 0.02623, -0.0179] - - [-0.2835, 0.04599, 0.02563, 4.546e-03] - - [-0.08474, 0.01561, 8.01e-03, 8.125e-03] - note: |- - Reaction index: Chemkin #419; RMG #8836 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C2H5(127); C8H11O(14), C6H6O(1445); -- equation: O2(16) + C6H7O(1325) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 420 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #420; RMG #9858 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H6O(1445); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: C6H7O(1325) <=> H_rad(19) + C6H6O(1445) # Reaction 421 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.088, 0.2743, -0.09277, 0.01479] - - [10.03, 0.3677, -0.08519, -6.855e-03] - - [-0.1129, 0.2441, -0.03511, -0.0118] - - [-0.1499, 0.1906, -0.02562, -5.413e-03] - - [-0.1085, 0.1118, -3.003e-03, -7.043e-03] - - [-0.04841, 0.0303, 0.01598, -6.07e-03] - note: |- - Reaction index: Chemkin #421; RMG #9893 - PDep reaction: PDepNetwork #90 - Flux pairs: C6H7O(1325), H_rad(19); C6H7O(1325), C6H6O(1445); -- equation: C6H7O(1785) <=> H_rad(19) + C6H6O(1445) # Reaction 422 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.259, 0.2732, -0.09448, 0.01622] - - [11.07, 0.3697, -0.08993, -4.178e-03] - - [4.816e-03, 0.2436, -0.03673, -0.01151] - - [-0.09561, 0.1861, -0.02426, -6.456e-03] - - [-0.1357, 0.108, -1.683e-03, -7.921e-03] - - [-0.09201, 0.02999, 0.01614, -6.522e-03] - note: |- - Reaction index: Chemkin #422; RMG #10060 - PDep reaction: PDepNetwork #92 - Flux pairs: C6H7O(1785), H_rad(19); C6H7O(1785), C6H6O(1445); -- equation: O2(16) + C6H7O(1786) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 423 - rate-constant: {A: 4.338e+13, b: 0.0, Ea: 22.973} - note: |- - Reaction index: Chemkin #423; RMG #11250 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: C6H7O(1786) <=> H_rad(19) + C6H6O(1445) # Reaction 424 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.174, 0.1645, -0.04905, 3.737e-03] - - [15.25, 0.3001, -0.08706, 5.029e-03] - - [-0.0576, 0.2236, -0.0587, -3.66e-04] - - [-0.08244, 0.1307, -0.02642, -4.864e-03] - - [-0.0469, 0.05769, -4.539e-03, -5.722e-03] - - [-0.01995, 0.01889, 3.674e-03, -3.905e-03] - note: |- - Reaction index: Chemkin #424; RMG #11260 - PDep reaction: PDepNetwork #99 - Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(1445); -- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(1433) # Reaction 425 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.988, 0.195, -0.05601, 5.332e-03] - - [2.666, 0.3546, -0.1111, 6.146e-03] - - [-0.02171, 0.2978, -0.08591, -1.655e-03] - - [-0.1075, 0.2143, -0.04881, -9.924e-03] - - [-0.08485, 0.1244, -0.01233, -0.01463] - - [-0.04564, 0.05172, 0.01113, -0.01313] - note: |- - Reaction index: Chemkin #425; RMG #113855 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), C8H11O(1433); C6H6O(1445), C8H11O(1433); -- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(1442) # Reaction 426 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.774, 0.1358, -0.07828, -2.104e-03] - - [3.842, 0.3328, -0.1091, 2.849e-03] - - [0.4016, 0.2973, -0.07739, 2.997e-04] - - [-0.04277, 0.2185, -0.04515, -7.237e-03] - - [-0.1314, 0.1278, -0.01371, -0.01177] - - [-0.07811, 0.05413, 7.778e-03, -0.0114] - note: |- - Reaction index: Chemkin #426; RMG #113863 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), C8H11O(1442); C6H6O(1445), C8H11O(1442); -- equation: O2(16) + C6H7O(1786) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 427 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.466, -0.9075, -0.2571, 6.465e-04] - - [3.879, 0.6555, 0.06219, -0.06846] - - [0.2449, 0.09092, 0.08398, 7.895e-03] - - [0.09202, 0.04427, 0.02485, 0.01214] - - [0.01701, 0.01397, 9.902e-03, 5.156e-03] - - [-0.01206, -0.01143, 1.181e-03, 4.302e-03] - note: |- - Reaction index: Chemkin #427; RMG #14438 - PDep reaction: PDepNetwork #103 - Flux pairs: C6H7O(1786), C6H6O(1445); O2(16), hydroperoxyl(17); -- equation: hydroperoxyl(17) + C6H6O(1445) <=> C6H7O3(1959) # Reaction 428 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.896, 1.038, -0.2555, 7.118e-03] - - [2.937, 0.6648, 0.0489, -0.07007] - - [0.02461, 0.1257, 0.08507, -8.314e-05] - - [-0.04961, 0.05486, 0.02927, 0.01075] - - [-0.03568, 0.01188, 0.01184, 6.504e-03] - - [-4.427e-03, -0.01467, 1.937e-03, 5.429e-03] - note: |- - Reaction index: Chemkin #428; RMG #30975 - PDep reaction: PDepNetwork #317 - Flux pairs: hydroperoxyl(17), C6H7O3(1959); C6H6O(1445), C6H7O3(1959); -- equation: C2H5(127) + C6H6O(1445) <=> C3H6(177) + C5H5O(1326) # Reaction 429 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.491, -2.241, -0.3549, -0.06477] - - [8.656, 1.095, 0.05984, 0.01359] - - [0.5965, 0.3672, -0.04186, 0.01343] - - [0.123, 0.2325, 6.681e-03, -0.02187] - - [-0.0302, 0.08933, 0.0413, -0.01859] - - [-0.05555, -0.0102, 0.02904, -4.551e-03] - note: |- - Reaction index: Chemkin #429; RMG #113876 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C5H5O(1326); C2H5(127), C3H6(177); -- equation: C6H7O(1912) <=> H_rad(19) + C6H6O(1445) # Reaction 430 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.56, 0.2806, -0.07475, 3.447e-03] - - [6.262, 0.496, -0.1237, 1.899e-03] - - [0.2223, 0.3276, -0.0641, -8.806e-03] - - [-0.2268, 0.147, -9.13e-03, -0.01347] - - [-0.1265, 0.03246, 0.01464, -9.368e-03] - - [-0.0122, -6.153e-03, 0.0131, -2.907e-03] - note: |- - Reaction index: Chemkin #430; RMG #17096 - PDep reaction: PDepNetwork #189 - Flux pairs: C6H7O(1912), H_rad(19); C6H7O(1912), C6H6O(1445); -- equation: 2BF(1) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 431 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.17, 0.7439, -0.1429, 0.01] - - [33.52, 0.7629, -0.02715, -0.0278] - - [-0.4246, 0.3937, 0.02682, -0.02025] - - [-0.2306, 0.05252, 0.0543, -4.491e-03] - - [-0.05457, -0.05499, 0.02568, 8.159e-03] - - [0.01245, -0.0509, -1.497e-03, 9.07e-03] - note: |- - Reaction index: Chemkin #431; RMG #6273 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), CHCHO(145); 2BF(1), C#CCCCC(1348); -- equation: NC3H7(175) + C5H5O(1326) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 432 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.193, -0.351, -0.1484, -0.02353] - - [11.25, 0.4643, 0.1829, 0.01859] - - [-0.1337, -0.07441, -7.304e-03, 0.01654] - - [-0.09012, -0.05864, -0.03365, -9.988e-03] - - [-0.03113, 9.061e-03, -1.14e-03, -5.152e-03] - - [-7.765e-03, 0.01166, 7.057e-03, 2.313e-03] - note: |- - Reaction index: Chemkin #432; RMG #9067 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C#CCCCC(1348); NC3H7(175), CHCHO(145); -- equation: C8H12O(1334) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 433 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.13, 0.854, -0.1665, 0.01907] - - [19.23, 0.9198, -0.01064, -0.05177] - - [-0.4658, 0.2259, 0.09379, -0.01706] - - [-0.1819, -0.04929, 0.0479, 0.01766] - - [-0.06047, -0.0497, -4.663e-03, 0.01436] - - [-0.0354, 1.845e-03, -0.01268, -6.602e-04] - note: |- - Reaction index: Chemkin #433; RMG #9365 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), CHCHO(145); C8H12O(1334), C#CCCCC(1348); -- equation: C8H12O(1300) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 434 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.265, 2.0, -4.711e-05, 6.39e-06] - - [9.112, 1.643e-04, 1.482e-05, -2.472e-05] - - [-0.05772, 7.169e-05, 5.017e-05, 1.691e-05] - - [-0.01541, -3.267e-05, -2.213e-06, 1.051e-05] - - [-5.561e-03, -3.147e-05, -2.128e-05, -8.639e-06] - - [-1.992e-03, -1.98e-06, -5.549e-06, -6.019e-06] - note: |- - Reaction index: Chemkin #434; RMG #9533 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), CHCHO(145); C8H12O(1300), C#CCCCC(1348); -- equation: C8H12O(1732) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 435 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.4735, 1.174, -0.1866, 9.047e-03] - - [4.884, 0.8838, 0.1082, -0.05597] - - [0.3449, 0.01217, 0.08682, 0.02138] - - [-0.05285, -0.1182, -0.01884, 0.02007] - - [-0.01433, -0.02373, -0.02741, -6.129e-03] - - [0.01314, 0.02242, 3.155e-04, -7.558e-03] - note: |- - Reaction index: Chemkin #435; RMG #10824 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), CHCHO(145); C8H12O(1732), C#CCCCC(1348); -- equation: C8H12O(1825) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 436 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.79, 0.6445, -0.3891, -0.02181] - - [19.26, 1.338, 0.2451, -0.06157] - - [-0.03596, 0.03118, 0.1146, 0.03925] - - [-0.222, -0.1156, -0.01021, 0.02446] - - [-0.1599, 4.061e-04, -0.01499, -1.65e-03] - - [-0.08105, 0.03316, 5.369e-03, -4.115e-03] - note: |- - Reaction index: Chemkin #436; RMG #11483 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), CHCHO(145); C8H12O(1825), C#CCCCC(1348); -- equation: C8H12O(1354) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 437 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.95, 0.9303, -0.2888, 2.594e-03] - - [13.64, 1.099, 0.1687, -0.08778] - - [-0.05722, 0.02914, 0.1265, 0.06226] - - [-0.2098, -0.1325, -0.03068, 0.01387] - - [-0.06164, -4.077e-03, -0.01969, -7.566e-03] - - [-2.263e-03, 0.03499, 0.01, -1.549e-03] - note: |- - Reaction index: Chemkin #437; RMG #12163 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), CHCHO(145); C8H12O(1354), C#CCCCC(1348); -- equation: C8H12O(1339) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 438 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.88, 0.3507, -0.09546, 0.01788] - - [26.94, 0.551, -0.114, 6.579e-03] - - [-0.1374, 0.3117, -0.01504, -0.01892] - - [-0.1635, 0.1426, 0.02935, -0.01901] - - [-0.1342, 0.06962, 0.02457, -6.481e-03] - - [-0.09153, 0.04335, 8.523e-03, 1.787e-03] - note: |- - Reaction index: Chemkin #438; RMG #14844 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), CHCHO(145); C8H12O(1339), C#CCCCC(1348); -- equation: C8H12O(1363) <=> CHCHO(145) + C#CCCCC(1348) # Reaction 439 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.44, 0.2406, -0.07899, 0.01391] - - [24.98, 0.4103, -0.1217, 0.01518] - - [0.03331, 0.2623, -0.05322, -4.628e-03] - - [-0.07296, 0.1286, -1.408e-03, -0.01424] - - [-0.06933, 0.05388, 0.01591, -0.01122] - - [-0.04317, 0.02752, 0.01124, -3.835e-03] - note: |- - Reaction index: Chemkin #439; RMG #16704 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), CHCHO(145); C8H12O(1363), C#CCCCC(1348); -- equation: H_rad(19) + CHCHO(145) <=> H_rad(19) + CH2CO(107) # Reaction 440 - rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #440; RMG #3434 - Library reaction: NOx2018 - Flux pairs: CHCHO(145), CH2CO(107); H_rad(19), H_rad(19); -- equation: CHCHO(145) <=> CH2CO(107) # Reaction 441 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.145, 1.858, -0.08541, -0.03492] - - [1.309, 0.1074, 0.05972, 0.02176] - - [-0.05688, 6.122e-04, 6.715e-04, 1.806e-03] - - [-0.02009, 3.067e-03, 5.437e-04, 1.993e-04] - - [-0.03117, 4.75e-03, 1.761e-03, 6.834e-04] - - [-0.03187, 3.205e-03, 1.199e-03, 5.84e-04] - note: |- - Reaction index: Chemkin #441; RMG #17258 - PDep reaction: PDepNetwork #190 - Flux pairs: CHCHO(145), CH2CO(107); -- equation: hydroperoxyl(17) + hcch(101) <=> OH(18) + CH2CO(107) # Reaction 442 - rate-constant: {A: 6.03e+09, b: 0.0, Ea: 7.949} - note: |- - Reaction index: Chemkin #442; RMG #469 - Library reaction: CurranPentane - Flux pairs: hcch(101), CH2CO(107); hydroperoxyl(17), OH(18); -- equation: OH(18) + hcch(101) <=> H_rad(19) + CH2CO(107) # Reaction 443 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 1578.0, b: 2.56, Ea: -0.845} - - {P: 0.025 atm, A: 1.518e+04, b: 2.28, Ea: -0.292} - - {P: 0.1 atm, A: 3.017e+05, b: 1.92, Ea: 0.598} - - {P: 1.0 atm, A: 7.528e+06, b: 1.55, Ea: 2.106} - - {P: 10.0 atm, A: 5.101e+06, b: 1.65, Ea: 3.4} - - {P: 100.0 atm, A: 1.457e+04, b: 2.45, Ea: 4.477} - note: |- - Reaction index: Chemkin #443; RMG #472 - Library reaction: CurranPentane - Flux pairs: hcch(101), CH2CO(107); OH(18), H_rad(19); -- equation: P3-2(60) <=> hcch(101) + CH2CO(107) # Reaction 444 - rate-constant: {A: 5.01e+14, b: 0.0, Ea: 77.5} - note: |- - Reaction index: Chemkin #444; RMG #1272 - Library reaction: CurranPentane - Flux pairs: P3-2(60), hcch(101); P3-2(60), CH2CO(107); -- equation: hydroperoxyl(17) + hcch(101) <=> OH(18) + CHCHO(145) # Reaction 445 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 5.5e+09, b: 0.91, Ea: 18.5} - - {P: 0.1 atm, A: 5.9e+09, b: 0.9, Ea: 18.55} - - {P: 0.316 atm, A: 6.8e+09, b: 0.88, Ea: 18.64} - - {P: 1.0 atm, A: 1.6e+10, b: 0.77, Ea: 19.04} - - {P: 3.16 atm, A: 3.5e+09, b: 0.99, Ea: 18.81} - - {P: 10.0 atm, A: 5.4e+10, b: 0.61, Ea: 20.74} - - {P: 31.6 atm, A: 3.7e+08, b: 1.23, Ea: 15.96} - - {P: 100.0 atm, A: 1.5e+11, b: 0.48, Ea: 17.73} - note: |- - Reaction index: Chemkin #445; RMG #3344 - Library reaction: NOx2018 -- equation: hydroperoxyl(17) + hcch(101) <=> OH(18) + CHCHO(145) # Reaction 446 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 2.4e+07, b: 1.54, Ea: 14.69} - - {P: 0.1 atm, A: 2.5e+07, b: 1.54, Ea: 14.7} - - {P: 0.316 atm, A: 2.6e+07, b: 1.54, Ea: 14.73} - - {P: 1.0 atm, A: 2.5e+07, b: 1.56, Ea: 14.79} - - {P: 3.16 atm, A: 1.5e+08, b: 1.32, Ea: 15.09} - - {P: 10.0 atm, A: 1.6e+08, b: 1.36, Ea: 15.42} - - {P: 31.6 atm, A: 1.7e+07, b: 1.59, Ea: 15.91} - - {P: 100.0 atm, A: 7.2e+06, b: 1.73, Ea: 16.02} - note: |- - Reaction index: Chemkin #446; RMG #3344 - Library reaction: NOx2018 -- equation: PB8(20) <=> hcch(101) + C6H11O(2185) # Reaction 447 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.73, -0.1785, -0.4101, -0.0376] - - [17.36, 1.385, 0.1398, 2.495e-03] - - [-0.2064, 0.3968, 0.03451, -0.01888] - - [-0.2911, 0.1296, 0.05405, -4.339e-03] - - [-0.2195, 0.04102, 0.04251, 7.738e-03] - - [-0.1254, -7.254e-03, 0.0142, 7.21e-03] - note: |- - Reaction index: Chemkin #447; RMG #12975 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), hcch(101); PB8(20), C6H11O(2185); -- equation: PB9(21) <=> hcch(101) + C6H11O(2185) # Reaction 448 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.192, 0.396, -0.2072, -0.02437] - - [11.98, 1.01, 0.03986, 0.01626] - - [-0.584, 0.3918, 0.01527, -0.02599] - - [-0.438, 0.1503, 0.05117, -0.01037] - - [-0.2729, 0.02344, 0.04123, 8.163e-03] - - [-0.1161, -0.02764, 0.01282, 9.134e-03] - note: |- - Reaction index: Chemkin #448; RMG #13002 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), hcch(101); PB9(21), C6H11O(2185); -- equation: H_rad(19) + 2BF(1) <=> hcch(101) + C6H11O(2185) # Reaction 449 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.939, -1.425, -0.1993, -0.01756] - - [7.254, 1.118, 0.06283, 7.773e-03] - - [-0.279, 0.3325, 0.04867, -0.02715] - - [-0.2329, 0.05057, 0.06364, 3.092e-03] - - [-0.09113, -0.04477, 0.02734, 0.01799] - - [-0.02691, -0.04807, -5.921e-03, 9.269e-03] - note: |- - Reaction index: Chemkin #449; RMG #13029 - PDep reaction: PDepNetwork #114 - Flux pairs: 2BF(1), C6H11O(2185); H_rad(19), hcch(101); -- equation: C8H13O(1572) <=> hcch(101) + C6H11O(2185) # Reaction 450 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.334, 0.6793, -0.09242, 0.01771] - - [7.246, 0.8391, -0.07326, -0.02387] - - [-0.5926, 0.4407, 0.05926, -0.02741] - - [-0.3158, 0.1009, 0.06259, -4.677e-04] - - [-0.1208, -0.02733, 0.02928, 0.01057] - - [-0.03195, -0.04373, 3.665e-03, 9.623e-03] - note: |- - Reaction index: Chemkin #450; RMG #13053 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), hcch(101); C8H13O(1572), C6H11O(2185); -- equation: C6H11O(2185) <=> CH2CO(107) + PC4H9(264) # Reaction 451 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.692, 0.4181, -0.1701, 0.03849] - - [14.76, 0.4454, -0.1169, -0.01081] - - [-0.2039, 0.1885, -4.514e-03, -0.03051] - - [-0.1381, 0.1223, 2.0e-03, -0.01718] - - [-0.0947, 0.0923, -2.332e-03, -8.866e-03] - - [-0.05272, 0.04716, 4.811e-03, -5.827e-03] - note: |- - Reaction index: Chemkin #451; RMG #18037 - PDep reaction: PDepNetwork #207 - Flux pairs: C6H11O(2185), CH2CO(107); C6H11O(2185), PC4H9(264); -- equation: C6H7O(1325) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1) # Reaction 452 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #452; RMG #18220 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1) # Reaction 453 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #453; RMG #18222 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1325) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1) # Reaction 454 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #454; RMG #18226 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1) # Reaction 455 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #455; RMG #18228 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1325) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1) # Reaction 456 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #456; RMG #18232 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1) # Reaction 457 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #457; RMG #18234 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1325) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1) # Reaction 458 - rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} - note: |- - Reaction index: Chemkin #458; RMG #18238 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1) # Reaction 459 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #459; RMG #18240 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1325) + C8H11O(10) <=> C6H6O(1445) + 2BF(1) # Reaction 460 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #460; RMG #18244 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C8H11O(10) <=> C6H6O(1445) + 2BF(1) # Reaction 461 - rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 2.851} - note: |- - Reaction index: Chemkin #461; RMG #18246 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1325) + C8H11O(12) <=> C6H6O(1445) + 2BF(1) # Reaction 462 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #462; RMG #18250 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C8H11O(12) <=> C6H6O(1445) + 2BF(1) # Reaction 463 - rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 2.833} - note: |- - Reaction index: Chemkin #463; RMG #18252 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1325) + C8H11O(14) <=> C6H6O(1445) + 2BF(1) # Reaction 464 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #464; RMG #18256 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C8H11O(14) <=> C6H6O(1445) + 2BF(1) # Reaction 465 - rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 2.896} - note: |- - Reaction index: Chemkin #465; RMG #18258 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: CdCCdCCJdO(406) <=> C5H5O(1326) # Reaction 466 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.746, -1.053, -0.3048, 0.04362] - - [13.2, 1.314, -0.3256, -8.066e-03] - - [-0.1247, 0.5704, -0.05395, -0.04589] - - [-0.01255, 0.1497, 0.03159, -0.0213] - - [0.03031, 0.01113, 0.02121, 2.267e-03] - - [4.939e-04, -8.183e-03, 2.199e-03, 6.418e-03] - note: |- - Reaction index: Chemkin #466; RMG #18671 - PDep reaction: PDepNetwork #211 - Flux pairs: CdCCdCCJdO(406), C5H5O(1326); -- equation: C5H5O(1347) <=> CdCCdCCJdO(406) # Reaction 467 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.2469, 0.6217, -0.1179, 0.04788] - - [7.613, 0.414, -0.1788, 0.02214] - - [-0.23, 0.2269, -0.0281, -8.04e-03] - - [-0.2022, 0.1321, 3.555e-03, -5.344e-03] - - [-0.1118, 0.0689, 2.244e-03, -9.895e-03] - - [-0.03899, 0.02735, 4.575e-03, -7.183e-03] - note: |- - Reaction index: Chemkin #467; RMG #12524 - PDep reaction: PDepNetwork #119 - Flux pairs: C5H5O(1347), CdCCdCCJdO(406); -- equation: 2BF(1) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 468 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.59, -1.412, -0.2317, 4.709e-03] - - [31.35, 1.081, -0.3067, -0.02186] - - [0.3952, 0.7624, -5.934e-03, -0.05133] - - [-0.4747, 0.292, 0.1507, -0.01539] - - [-0.2449, -0.04432, 0.0848, 0.03276] - - [9.072e-03, -0.08422, -0.0335, 0.02252] - note: |- - Reaction index: Chemkin #468; RMG #14535 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), NC3H7(175); 2BF(1), CdCCdCCJdO(406); -- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 469 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.114, -2.475, -0.1806, 0.01882] - - [8.588, 1.583, -0.02697, -0.01392] - - [0.02612, 0.2177, 0.0396, 3.806e-03] - - [-0.3485, 7.264e-03, -0.02481, -0.01018] - - [-0.1251, 0.08883, 3.568e-03, -0.02002] - - [-0.02292, 0.07313, 0.02664, -3.11e-03] - note: |- - Reaction index: Chemkin #469; RMG #14566 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), CdCCdCCJdO(406); NC3H7(175), NC3H7(175); -- equation: C8H12O(1334) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 470 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.33, -0.9797, -0.2103, -6.394e-03] - - [17.43, 1.541, -0.2065, -0.0208] - - [0.4658, 0.5928, 0.09018, -0.0105] - - [-0.4058, 5.161e-03, 0.1098, 8.647e-03] - - [-0.2063, -0.05069, -7.544e-03, 3.407e-03] - - [-8.709e-03, 0.06582, -0.03166, -8.323e-03] - note: |- - Reaction index: Chemkin #470; RMG #14600 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), CdCCdCCJdO(406); -- equation: C8H12O(1300) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 471 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.71, 0.3511, -0.07678, 9.817e-03] - - [5.649, 0.5984, -0.1095, 6.449e-03] - - [0.3092, 0.3759, -0.02589, -0.01376] - - [-0.2578, 0.1782, 0.02785, -0.0186] - - [-0.1519, 0.07053, 0.03325, -8.934e-03] - - [-0.04052, 0.03102, 0.01605, 1.257e-03] - note: |- - Reaction index: Chemkin #471; RMG #14634 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), CdCCdCCJdO(406); -- equation: C8H12O(1732) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 472 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.022, 0.0477, -0.2875, -0.02897] - - [3.108, 1.169, 0.05116, 4.902e-03] - - [0.2556, 0.3272, 0.01011, -2.848e-03] - - [-0.2824, 0.1021, 0.0402, -0.02213] - - [-0.1567, 0.04982, 0.04319, -2.687e-03] - - [-0.04336, 0.02369, 0.01315, 9.225e-03] - note: |- - Reaction index: Chemkin #472; RMG #14668 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), CdCCdCCJdO(406); -- equation: C8H12O(1825) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 473 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.9, -0.9218, -0.2938, -0.01453] - - [13.15, 1.405, -0.02774, -0.01513] - - [0.03324, 0.358, 0.07145, 4.372e-04] - - [-0.2861, 0.0845, 0.02337, 0.01482] - - [-0.1956, 0.07291, -2.401e-03, -3.424e-03] - - [-0.08533, 0.05744, 6.034e-03, -7.892e-03] - note: |- - Reaction index: Chemkin #473; RMG #14702 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), CdCCdCCJdO(406); -- equation: C8H12O(1354) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 474 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.108, 0.3256, -0.07269, 9.848e-03] - - [7.769, 0.5606, -0.1068, 7.923e-03] - - [0.2401, 0.3628, -0.03143, -0.01115] - - [-0.2512, 0.1812, 0.02044, -0.0174] - - [-0.1486, 0.07671, 0.02963, -9.854e-03] - - [-0.03832, 0.03483, 0.01617, -2.335e-04] - note: |- - Reaction index: Chemkin #474; RMG #14735 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), CdCCdCCJdO(406); -- equation: C8H12O(1339) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 475 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.74, 0.1759, -0.05106, 9.763e-03] - - [19.38, 0.3151, -0.08412, 0.01299] - - [-0.2525, 0.2314, -0.0461, 6.79e-04] - - [-0.1633, 0.1454, -0.01277, -7.404e-03] - - [-0.1061, 0.08392, 3.602e-03, -7.932e-03] - - [-0.0694, 0.04837, 6.392e-03, -4.298e-03] - note: |- - Reaction index: Chemkin #475; RMG #14786 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), CdCCdCCJdO(406); -- equation: C5H5O(2020) <=> CdCCdCCJdO(406) # Reaction 476 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.046, 0.6444, -0.1715, 0.02606] - - [6.185, 0.8455, -0.1969, -5.725e-03] - - [-0.4007, 0.349, -0.03672, -0.02991] - - [-0.1103, 0.09733, 0.01012, -0.0156] - - [-0.05592, 0.03497, 8.997e-03, -1.586e-03] - - [-0.05451, 0.02461, 4.059e-03, 2.219e-03] - note: |- - Reaction index: Chemkin #476; RMG #15158 - PDep reaction: PDepNetwork #127 - Flux pairs: C5H5O(2020), CdCCdCCJdO(406); -- equation: C8H12O(1363) <=> NC3H7(175) + CdCCdCCJdO(406) # Reaction 477 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.48, -1.532, -0.1218, 0.02171] - - [21.22, 0.8009, -0.185, 0.02543] - - [0.4222, 0.5071, -0.0687, -5.246e-03] - - [-0.253, 0.2391, 0.01507, -0.01866] - - [-0.1639, 0.08978, 0.0351, -0.01185] - - [-0.04575, 0.03761, 0.01897, -4.861e-04] - note: |- - Reaction index: Chemkin #477; RMG #16930 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), CdCCdCCJdO(406); -- equation: OH(18) + 2BF(1) <=> C8H13O2(2658) # Reaction 478 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.71, 0.3637, -0.06527, -1.047e-03] - - [-0.3936, 0.6175, -0.09588, -7.238e-03] - - [-0.3584, 0.3866, -0.03291, -0.01229] - - [-0.2152, 0.1865, 6.079e-03, -9.478e-03] - - [-0.1106, 0.07295, 0.01473, -3.696e-03] - - [-0.05138, 0.02178, 0.01135, -4.475e-04] - note: |- - Reaction index: Chemkin #478; RMG #17601 - PDep reaction: PDepNetwork #183 - Flux pairs: OH(18), C8H13O2(2658); 2BF(1), C8H13O2(2658); -- equation: CH2CHO(73) (+M) <=> H_rad(19) + CH2CO(107) (+M) # Reaction 479 - type: falloff - low-P-rate-constant: {A: 6.0e+29, b: -3.8, Ea: 43.424} - high-P-rate-constant: {A: 1.43e+15, b: -0.15, Ea: 45.6} - Troe: {A: 0.985, T3: 393.0, T1: 9.8e+09, T2: 5.0e+09} - note: |- - Reaction index: Chemkin #479; RMG #383 - Library reaction: CurranPentane - Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CH2CO(107); -- equation: O2(16) + CH2CHO(73) <=> hydroperoxyl(17) + CH2CO(107) # Reaction 480 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 23.73} - - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 27.37} - - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 23.8} - - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 25.29} - note: |- - Reaction index: Chemkin #480; RMG #386 - Library reaction: CurranPentane - Flux pairs: CH2CHO(73), CH2CO(107); O2(16), hydroperoxyl(17); -- equation: PB10(22) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 481 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.516, 0.4259, -0.4034, -0.02408] - - [14.93, 0.9573, 0.09571, -0.03665] - - [-0.6248, 0.3825, 0.1286, -0.01247] - - [-0.4269, 0.1243, 0.0702, 0.01106] - - [-0.1763, -2.424e-03, 0.0211, 0.01302] - - [-0.0481, -0.0327, -4.654e-04, 7.244e-03] - note: |- - Reaction index: Chemkin #481; RMG #13481 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), CH2CHO(73); PB10(22), C#CCCCC(1348); -- equation: H_rad(19) + 2BF(1) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 482 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.223, -1.414, -0.372, -0.02528] - - [9.572, 1.022, 0.1316, -0.03363] - - [-0.06296, 0.3241, 0.1394, -9.427e-04] - - [-0.1533, 0.068, 0.06424, 0.0204] - - [-0.1103, -0.02739, 8.706e-03, 0.01473] - - [-0.05696, -0.03781, -0.01036, 4.508e-03] - note: |- - Reaction index: Chemkin #482; RMG #15879 - PDep reaction: PDepNetwork #116 - Flux pairs: 2BF(1), C#CCCCC(1348); H_rad(19), CH2CHO(73); -- equation: C8H13O(1583) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 483 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.399, 0.8786, -0.2019, 0.0271] - - [8.701, 0.7687, 5.005e-03, -0.05987] - - [-0.3664, 0.2476, 0.08483, -0.02011] - - [-0.225, 0.0601, 0.05154, 0.01079] - - [-0.1134, 9.551e-04, 0.02079, 0.01351] - - [-0.04977, -0.01269, 4.009e-03, 7.744e-03] - note: |- - Reaction index: Chemkin #483; RMG #15905 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), CH2CHO(73); C8H13O(1583), C#CCCCC(1348); -- equation: hydroperoxyl(17) + CHCHO(145) <=> O2(16) + CH2CHO(73) # Reaction 484 - rate-constant: {A: 4.949747e+10, b: 0.0, Ea: -1.637} - note: |- - Reaction index: Chemkin #484; RMG #18991 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); CHCHO(145), CH2CHO(73); - Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: CH2CHO(73) <=> H_rad(19) + CHCHO(145) # Reaction 485 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.77, 1.171, -0.2514, 0.01069] - - [26.16, 0.4727, 0.05759, -0.06164] - - [-0.2428, 0.1388, 0.05713, -3.347e-03] - - [-0.1186, 0.0305, 0.02423, 8.522e-03] - - [-0.04286, -1.247e-03, 5.84e-03, 5.78e-03] - - [-9.972e-03, -6.762e-03, -8.204e-04, 2.096e-03] - note: |- - Reaction index: Chemkin #485; RMG #18993 - PDep reaction: PDepNetwork #216 - Flux pairs: CH2CHO(73), H_rad(19); CH2CHO(73), CHCHO(145); -- equation: H_rad(19) + H_rad(19) + M <=> H2(23) + M # Reaction 486 - type: three-body - rate-constant: {A: 7.0e+17, b: -1.0, Ea: 0.0} - efficiencies: {N2: 0.0, H_rad(19): 0.0, H2(23): 0.0, O2(16): 0.0, H2O(27): 14.3} - note: |- - Reaction index: Chemkin #486; RMG #1 - Library reaction: primaryH2O2 - Flux pairs: H_rad(19), H2(23); H_rad(19), H2(23); -- equation: O2(16) + H_rad(19) + H_rad(19) <=> O2(16) + H2(23) # Reaction 487 - rate-constant: {A: 8.8e+22, b: -1.835, Ea: 0.8} - note: |- - Reaction index: Chemkin #487; RMG #2 - Library reaction: primaryH2O2 - Flux pairs: O2(16), O2(16); H_rad(19), H2(23); H_rad(19), H2(23); -- equation: H_rad(19) + H_rad(19) + H2(23) <=> H2(23) + H2(23) # Reaction 488 - rate-constant: {A: 1.0e+17, b: -0.6, Ea: 0.0} - note: |- - Reaction index: Chemkin #488; RMG #5 - Library reaction: primaryH2O2 - Flux pairs: H2(23), H2(23); H_rad(19), H2(23); H_rad(19), H2(23); -- equation: N2 + H_rad(19) + H_rad(19) <=> N2 + H2(23) # Reaction 489 - rate-constant: {A: 5.4e+18, b: -1.3, Ea: 0.0} - note: |- - Reaction index: Chemkin #489; RMG #6 - Library reaction: primaryH2O2 - Flux pairs: N2, N2; H_rad(19), H2(23); H_rad(19), H2(23); -- equation: H_rad(19) + H_rad(19) + H_rad(19) <=> H_rad(19) + H2(23) # Reaction 490 - rate-constant: {A: 3.2e+15, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #490; RMG #7 - Library reaction: primaryH2O2 - Flux pairs: H_rad(19), H2(23); H_rad(19), H_rad(19); H_rad(19), H_rad(19); -- equation: O2(16) + H2(23) <=> H_rad(19) + hydroperoxyl(17) # Reaction 491 - rate-constant: {A: 7.4e+05, b: 2.43, Ea: 53.5} - note: |- - Reaction index: Chemkin #491; RMG #32 - Library reaction: primaryH2O2 - Flux pairs: O2(16), hydroperoxyl(17); H2(23), H_rad(19); -- equation: O2(16) + H2(23) <=> OH(18) + OH(18) # Reaction 492 - rate-constant: {A: 2.04e+12, b: 0.44, Ea: 69.155} - note: |- - Reaction index: Chemkin #492; RMG #45 - Library reaction: primaryH2O2 - Flux pairs: O2(16), OH(18); H2(23), OH(18); -- equation: O2(16) + O2(16) + H2(23) <=> hydroperoxyl(17) + hydroperoxyl(17) # Reaction 493 - rate-constant: {A: 2.0e+17, b: 0.0, Ea: 25.83} - note: |- - Reaction index: Chemkin #493; RMG #47 - Library reaction: primaryH2O2 - Flux pairs: O2(16), hydroperoxyl(17); H2(23), hydroperoxyl(17); O2(16), hydroperoxyl(17); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_0(2) # Reaction 494 - rate-constant: {A: 5.16141e+06, b: 2.427, Ea: 10.038} - note: |- - Reaction index: Chemkin #494; RMG #51 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(23); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_1(4) # Reaction 495 - rate-constant: {A: 3.14855e+06, b: 2.326, Ea: 7.471} - note: |- - Reaction index: Chemkin #495; RMG #53 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(23); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_2(6) # Reaction 496 - rate-constant: {A: 1.89638e+06, b: 2.379, Ea: 8.019} - note: |- - Reaction index: Chemkin #496; RMG #54 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(23); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + 2BF_radical_3(8) # Reaction 497 - rate-constant: {A: 5.77896e+05, b: 2.329, Ea: 4.736} - note: |- - Reaction index: Chemkin #497; RMG #56 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_3(8); H_rad(19), H2(23); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(10) # Reaction 498 - rate-constant: {A: 1.66097e+09, b: 1.752, Ea: 21.928} - note: |- - Reaction index: Chemkin #498; RMG #57 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), C8H11O(10); H_rad(19), H2(23); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(12) # Reaction 499 - rate-constant: {A: 1.35339e+09, b: 1.754, Ea: 21.961} - note: |- - Reaction index: Chemkin #499; RMG #59 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), C8H11O(12); H_rad(19), H2(23); -- equation: H_rad(19) + 2BF(1) <=> H2(23) + C8H11O(14) # Reaction 500 - rate-constant: {A: 9.87238e+08, b: 1.833, Ea: 22.2} - note: |- - Reaction index: Chemkin #500; RMG #61 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), C8H11O(14); H_rad(19), H2(23); -- equation: OH(18) + R1_44(40) <=> H2(23) + CH2O(86) # Reaction 501 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 3.502e+05, b: 1.441, Ea: -3.244} - - {P: 0.1 atm, A: 8.854e+05, b: 1.327, Ea: -2.975} - - {P: 1.0 atm, A: 1.65e+07, b: 0.973, Ea: -2.01} - - {P: 10.0 atm, A: 5.374e+09, b: 0.287, Ea: 0.28} - - {P: 100.0 atm, A: 9.494e+18, b: -2.199, Ea: 9.769} - note: |- - Reaction index: Chemkin #501; RMG #249 - Library reaction: CurranPentane - Flux pairs: R1_44(40), CH2O(86); OH(18), H2(23); -- equation: H_rad(19) + C2H5(127) <=> H2(23) + C2H4(103) # Reaction 502 - rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #502; RMG #321 - Library reaction: CurranPentane - Flux pairs: C2H5(127), C2H4(103); H_rad(19), H2(23); -- equation: H2(23) + NC3H7O2(178) <=> H_rad(19) + NC3H7O2H(179) # Reaction 503 - rate-constant: {A: 3.01e+13, b: 0.0, Ea: 26.03} - note: |- - Reaction index: Chemkin #503; RMG #1035 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2(23), H_rad(19); -- equation: H_rad(19) + CH2CHO(73) <=> H2(23) + CH2CO(107) # Reaction 504 - rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #504; RMG #3270 - Library reaction: FFCM1(-) - Flux pairs: CH2CHO(73), CH2CO(107); H_rad(19), H2(23); -- equation: H_rad(19) + IC3H7(176) <=> H2(23) + C3H6(177) # Reaction 505 - rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #505; RMG #4310 - Library reaction: JetSurF2.0 - Flux pairs: IC3H7(176), C3H6(177); H_rad(19), H2(23); -- equation: H_rad(19) + NC3H7(175) <=> H2(23) + C3H6(177) # Reaction 506 - rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #506; RMG #4315 - Library reaction: JetSurF2.0 - Flux pairs: NC3H7(175), C3H6(177); H_rad(19), H2(23); -- equation: H2(23) + CO(108) (+M) <=> CH2O(86) (+M) # Reaction 507 - type: falloff - low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84.348} - high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79.6} - Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} - efficiencies: {P1_44(41): 2.0, H2O(27): 6.0, H2(23): 2.0, CO(108): 1.5} - note: |- - Reaction index: Chemkin #507; RMG #187 - Library reaction: CurranPentane - Flux pairs: H2(23), CH2O(86); CO(108), CH2O(86); -- equation: CH2CHO(73) (+M) <=> CO(108) + R1_44(40) (+M) # Reaction 508 - type: falloff - low-P-rate-constant: {A: 9.52e+33, b: -5.07, Ea: 41.3} - high-P-rate-constant: {A: 2.93e+12, b: 0.29, Ea: 40.3} - Troe: {A: 7.13e-17, T3: 1150.0, T1: 4.99e+09, T2: 1.79e+09} - note: |- - Reaction index: Chemkin #508; RMG #384 - Library reaction: CurranPentane - Flux pairs: CH2CHO(73), CO(108); CH2CHO(73), R1_44(40); -- equation: O2(16) + CH2CHO(73) => OH(18) + CO(108) + CH2O(86) # Reaction 509 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 2.68e+17, b: -1.84, Ea: 6.53} - - {P: 0.1 atm, A: 1.52e+20, b: -2.58, Ea: 8.98} - - {P: 1.0 atm, A: 1.65e+19, b: -2.22, Ea: 10.34} - - {P: 10.0 atm, A: 8.953e+13, b: -0.6, Ea: 10.12} - note: |- - Reaction index: Chemkin #509; RMG #387 - Library reaction: CurranPentane - Flux pairs: CH2CHO(73), CH2O(86); O2(16), OH(18); O2(16), CO(108); -- equation: H_rad(19) + CH2CO(107) <=> CO(108) + R1_44(40) # Reaction 510 - rate-constant: {A: 7.704e+13, b: -0.171, Ea: 4.183} - note: |- - Reaction index: Chemkin #510; RMG #396 - Library reaction: CurranPentane - Flux pairs: CH2CO(107), CO(108); H_rad(19), R1_44(40); -- equation: R1_44(40) + CH2CO(107) <=> CO(108) + C2H5(127) # Reaction 511 - rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9.468} - note: |- - Reaction index: Chemkin #511; RMG #401 - Library reaction: CurranPentane - Flux pairs: CH2CO(107), C2H5(127); R1_44(40), CO(108); -- equation: OH(18) + hcch(101) <=> CO(108) + R1_44(40) # Reaction 512 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 4.757e+05, b: 1.68, Ea: -0.33} - - {P: 0.025 atm, A: 4.372e+06, b: 1.4, Ea: 0.227} - - {P: 0.1 atm, A: 7.648e+07, b: 1.05, Ea: 1.115} - - {P: 1.0 atm, A: 1.277e+09, b: 0.73, Ea: 2.579} - - {P: 10.0 atm, A: 4.312e+08, b: 0.92, Ea: 3.736} - - {P: 100.0 atm, A: 8.25e+05, b: 1.77, Ea: 4.697} - note: |- - Reaction index: Chemkin #512; RMG #473 - Library reaction: CurranPentane - Flux pairs: hcch(101), CO(108); OH(18), R1_44(40); -- equation: H_rad(19) + CH2O(86) <=> H_rad(19) + H2(23) + CO(108) # Reaction 513 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.04 atm, A: 7.2e+08, b: 1.903, Ea: 11.733} - - {P: 1.0 atm, A: 5.1e+07, b: 2.182, Ea: 11.524} - - {P: 10.0 atm, A: 1.1e+09, b: 1.812, Ea: 13.163} - note: |- - Reaction index: Chemkin #513; RMG #3295 - Library reaction: NOx2018 - Flux pairs: CH2O(86), CO(108); H_rad(19), H_rad(19); H_rad(19), H2(23); -- equation: O2(16) + CH2O(86) <=> H_rad(19) + hydroperoxyl(17) + CO(108) # Reaction 514 - rate-constant: {A: 1.4e+15, b: 0.027, Ea: 56.388} - note: |- - Reaction index: Chemkin #514; RMG #3299 - Library reaction: NOx2018 - Flux pairs: CH2O(86), CO(108); O2(16), H_rad(19); O2(16), hydroperoxyl(17); -- equation: hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86) # Reaction 515 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 9.1e+13, b: -1.17, Ea: 13.75} - - {P: 0.1 atm, A: 9.9, b: 2.64, Ea: 7.253} - - {P: 0.316 atm, A: 6.1e-06, b: 4.34, Ea: 4.525} - - {P: 1.0 atm, A: 7.8e+102, b: -24.18, Ea: 138.6} - - {P: 3.16 atm, A: 1.2e+16, b: -1.75, Ea: 15.18} - - {P: 10.0 atm, A: 1.7e+36, b: -7.77, Ea: 26.97} - - {P: 31.6 atm, A: 4.1e+28, b: -5.3, Ea: 25.13} - - {P: 100.0 atm, A: 5.8e+16, b: -1.7, Ea: 20.03} - note: |- - Reaction index: Chemkin #515; RMG #3348 - Library reaction: NOx2018 -- equation: hydroperoxyl(17) + hcch(101) <=> H_rad(19) + CO(108) + CH2O(86) # Reaction 516 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 20.0, b: 2.56, Ea: 7.382} - - {P: 0.1 atm, A: 3.6e+13, b: -1.05, Ea: 13.52} - - {P: 0.316 atm, A: 1.6e+10, b: 0.0, Ea: 11.72} - - {P: 1.0 atm, A: 1.9e+08, b: 0.6, Ea: 10.85} - - {P: 3.16 atm, A: 8.3, b: 2.69, Ea: 8.025} - - {P: 10.0 atm, A: 2.3e+07, b: 0.91, Ea: 11.71} - - {P: 31.6 atm, A: 4.2e+04, b: 1.7, Ea: 11.25} - - {P: 100.0 atm, A: 1.0e-05, b: 4.31, Ea: 6.829} - note: |- - Reaction index: Chemkin #516; RMG #3348 - Library reaction: NOx2018 -- equation: H_rad(19) + CH2CHO(73) <=> H_rad(19) + CO(108) + R1_44(40) # Reaction 517 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 1.1e+27, b: -3.408, Ea: 23.047} - - {P: 0.1 atm, A: 1.5e+28, b: -3.716, Ea: 23.989} - - {P: 1.0 atm, A: 1.1e+32, b: -4.773, Ea: 27.62} - - {P: 10.0 atm, A: 1.7e+35, b: -5.573, Ea: 32.381} - - {P: 100.0 atm, A: 4.5e+30, b: -4.166, Ea: 33.356} - note: |- - Reaction index: Chemkin #517; RMG #3425 - Library reaction: NOx2018 - Flux pairs: CH2CHO(73), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); -- equation: H_rad(19) + PB8(20) <=> H2(23) + 2BF(1) # Reaction 518 - rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #518; RMG #19001 - Template reaction: Disproportionation - Flux pairs: H_rad(19), H2(23); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H -- equation: H_rad(19) + PB9(21) <=> H2(23) + 2BF(1) # Reaction 519 - rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} - note: |- - Reaction index: Chemkin #519; RMG #19002 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + PB10(22) <=> H2(23) + 2BF(1) # Reaction 520 - rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} - note: |- - Reaction index: Chemkin #520; RMG #19003 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + 2BF(1) <=> C8H13O2(2841) # Reaction 521 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.52, -7.614e-03, -5.261e-03, -2.913e-03] - - [27.82, 0.01029, 7.099e-03, 3.917e-03] - - [0.332, -2.808e-03, -1.919e-03, -1.039e-03] - - [0.01823, -1.712e-04, -1.282e-04, -8.175e-05] - - [-0.01099, 3.047e-04, 2.1e-04, 1.157e-04] - - [-5.254e-03, -1.586e-04, -1.072e-04, -5.682e-05] - note: |- - Reaction index: Chemkin #521; RMG #17552 - PDep reaction: PDepNetwork #184 - Flux pairs: OH(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); -- equation: OH(18) + 2BF(1) <=> C8H13O2(2841) # Reaction 522 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.66, -1.01, -0.1955, 7.647e-03] - - [2.055, 1.301, -0.1668, -0.02219] - - [-0.3445, 0.5422, -7.862e-03, -0.01969] - - [-0.2551, 0.2179, 0.01613, -9.214e-03] - - [-0.1026, 0.1165, 0.01193, -6.305e-03] - - [-0.06784, 0.05363, 0.01333, -4.187e-03] - note: |- - Reaction index: Chemkin #522; RMG #17607 - PDep reaction: PDepNetwork #183 - Flux pairs: OH(18), C8H13O2(2841); 2BF(1), C8H13O2(2841); -- equation: C8H13O2(2658) <=> C8H13O2(2841) # Reaction 523 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.2018, 0.6174, -0.1359, 9.752e-03] - - [10.41, 0.9701, -0.171, -4.892e-03] - - [-0.819, 0.5565, -0.052, -0.01725] - - [-0.438, 0.2818, -5.47e-03, -0.01054] - - [-0.2397, 0.1452, 1.44e-03, -3.687e-03] - - [-0.1217, 0.06962, 4.215e-03, -2.049e-03] - note: |- - Reaction index: Chemkin #523; RMG #18849 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), C8H13O2(2841); -- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(3210) # Reaction 524 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.578, -0.3391, -0.3034, 1.396e-03] - - [16.11, 1.226, -0.0322, -0.03316] - - [-0.2839, 0.4109, 0.02349, -0.0155] - - [-0.2303, 0.1675, 0.03372, -0.01508] - - [-0.1093, 0.1005, 0.02814, -6.7e-03] - - [-0.07156, 0.03543, 0.02009, 4.462e-04] - note: |- - Reaction index: Chemkin #524; RMG #18963 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3210); -- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(3210) # Reaction 525 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.756, -1.98, -0.2709, 1.594e-03] - - [7.171, 1.21, -0.0211, -0.03227] - - [0.09176, 0.3414, 0.04506, -0.01589] - - [-0.05619, 0.1141, 0.0488, -0.01664] - - [0.02613, 0.06944, 0.03174, -2.068e-03] - - [-0.01785, 0.02261, 0.0172, 5.696e-03] - note: |- - Reaction index: Chemkin #525; RMG #19046 - PDep reaction: PDepNetwork #183 - Flux pairs: 2BF(1), C8H12O2(3210); OH(18), H_rad(19); -- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(3210) # Reaction 526 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.843, 0.3692, -0.09991, 0.01192] - - [15.62, 0.5828, -0.1243, -1.895e-03] - - [-0.3167, 0.3382, -0.0265, -0.02351] - - [-0.1908, 0.1752, 0.01367, -0.01941] - - [-0.1105, 0.09004, 0.017, -8.021e-03] - - [-0.06501, 0.03678, 0.01523, -2.017e-03] - note: |- - Reaction index: Chemkin #526; RMG #19078 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3210); -- equation: O2(16) + C8H13O2(2841) <=> hydroperoxyl(17) + C8H12O2(3210) # Reaction 527 - rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 3.316} - note: |- - Reaction index: Chemkin #527; RMG #19322 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); O2(16), hydroperoxyl(17); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 528 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.605} - note: |- - Reaction index: Chemkin #528; RMG #19456 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_2(6), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: 2BF_radical_1(4) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 529 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.724} - note: |- - Reaction index: Chemkin #529; RMG #19462 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: 2BF_radical_3(8) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 530 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.699} - note: |- - Reaction index: Chemkin #530; RMG #19468 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: 2BF_radical_0(2) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 531 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #531; RMG #19474 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C8H11O(10) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 532 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #532; RMG #19480 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(10), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C8H11O(12) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 533 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #533; RMG #19486 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(12), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C8H11O(14) + C8H13O2(2841) <=> 2BF(1) + C8H12O2(3210) # Reaction 534 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #534; RMG #19492 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); C8H11O(14), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C5H5O(2021) <=> C5H5O(1326) # Reaction 535 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.5093, -0.8238, -0.3672, 0.04074] - - [5.493, 1.59, -0.3454, -0.0234] - - [-0.1522, 0.621, -0.02407, -0.0553] - - [-0.1553, 0.129, 0.04731, -0.01774] - - [-0.03124, -3.943e-03, 0.01991, 6.494e-03] - - [-1.527e-03, -0.01214, -1.42e-03, 6.374e-03] - note: |- - Reaction index: Chemkin #535; RMG #19806 - PDep reaction: PDepNetwork #220 - Flux pairs: C5H5O(2021), C5H5O(1326); -- equation: 2BF(1) <=> NC3H7(175) + C5H5O(2021) # Reaction 536 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.32, 0.1503, -0.543, -0.04201] - - [38.08, 1.351, 0.2524, -0.05596] - - [-0.5911, 0.3931, 0.1573, 0.01665] - - [-0.3266, -0.1075, 4.375e-03, 0.02066] - - [-0.0347, -0.08014, -0.01115, 8.599e-03] - - [0.04055, -4.53e-03, -7.18e-03, -3.299e-04] - note: |- - Reaction index: Chemkin #536; RMG #11819 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), NC3H7(175); 2BF(1), C5H5O(2021); -- equation: NC3H7(175) + C5H5O(1326) <=> NC3H7(175) + C5H5O(2021) # Reaction 537 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.46, -1.11, -0.3459, -0.03669] - - [15.39, 1.193, 0.2722, -0.02446] - - [-0.1913, -0.0229, 0.07659, 0.03577] - - [-0.1053, -0.1588, -0.04312, 7.818e-03] - - [-0.04991, 9.458e-03, -0.01116, -2.161e-03] - - [-0.01086, 0.02778, 6.895e-03, -2.936e-03] - note: |- - Reaction index: Chemkin #537; RMG #11850 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C5H5O(2021); NC3H7(175), NC3H7(175); -- equation: C8H12O(1334) <=> NC3H7(175) + C5H5O(2021) # Reaction 538 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.66, 0.8934, -0.3451, -0.03711] - - [22.75, 1.103, 0.2409, -0.02718] - - [-0.1298, 0.03007, 0.07542, 0.02385] - - [-0.05067, -0.1123, -0.01206, 0.01765] - - [-4.452e-03, -0.0169, -0.01462, 9.782e-04] - - [-0.02687, 0.02427, 1.481e-03, -4.16e-03] - note: |- - Reaction index: Chemkin #538; RMG #11881 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), NC3H7(175); C8H12O(1334), C5H5O(2021); -- equation: C8H12O(1300) <=> NC3H7(175) + C5H5O(2021) # Reaction 539 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.4, 0.9973, -0.3114, -0.02626] - - [13.12, 1.068, 0.2393, -0.03464] - - [0.02428, -0.0111, 0.07282, 0.03631] - - [-0.1266, -0.1308, -0.03095, 0.01102] - - [-0.02843, -0.01245, -0.01885, -4.686e-03] - - [9.254e-03, 0.02742, 4.719e-03, -3.977e-03] - note: |- - Reaction index: Chemkin #539; RMG #11912 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), NC3H7(175); C8H12O(1300), C5H5O(2021); -- equation: C8H12O(1732) <=> NC3H7(175) + C5H5O(2021) # Reaction 540 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.704, 1.714, -0.1491, -0.0486] - - [6.903, 0.2763, 0.1256, 0.02595] - - [0.4745, -0.03063, -5.106e-03, 6.324e-03] - - [0.04952, -0.01433, -6.94e-03, -1.772e-03] - - [-0.01526, 0.01038, 5.142e-03, 1.608e-03] - - [-0.01459, 3.794e-03, 2.096e-03, 1.009e-03] - note: |- - Reaction index: Chemkin #540; RMG #11943 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), NC3H7(175); C8H12O(1732), C5H5O(2021); -- equation: C8H12O(1825) <=> NC3H7(175) + C5H5O(2021) # Reaction 541 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.99, 1.503, -0.2461, -0.07028] - - [20.06, 0.3774, 0.166, 0.02006] - - [-0.2927, 0.02151, 0.03205, 0.02263] - - [-0.1499, -3.656e-04, 2.613e-03, 6.277e-03] - - [-0.1347, 0.02259, 6.561e-03, 9.338e-04] - - [-0.08751, 0.01166, 4.422e-03, 1.539e-03] - note: |- - Reaction index: Chemkin #541; RMG #11974 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), NC3H7(175); C8H12O(1825), C5H5O(2021); -- equation: C8H12O(1354) <=> NC3H7(175) + C5H5O(2021) # Reaction 542 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.44, 2.0, -1.365e-05, -4.494e-06] - - [14.42, 1.867e-05, 8.707e-06, 1.379e-06] - - [-0.1091, 7.726e-07, 1.899e-06, 1.501e-06] - - [-0.03053, 5.516e-08, -1.19e-07, 4.472e-07] - - [-0.01007, 1.101e-06, -2.133e-07, -2.087e-07] - - [-3.338e-03, 8.528e-07, 3.901e-08, -8.876e-08] - note: |- - Reaction index: Chemkin #542; RMG #12083 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), NC3H7(175); C8H12O(1354), C5H5O(2021); -- equation: C5H5O(2021) <=> C5H5O(1347) # Reaction 543 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.41, 0.5713, -0.1971, 0.02253] - - [4.52, 0.8704, -0.2279, 6.94e-03] - - [-0.1376, 0.4305, -0.06007, -0.02371] - - [-0.2343, 0.1514, 8.43e-03, -0.01683] - - [-0.1249, 0.04491, 0.0119, -2.969e-03] - - [-0.04299, 0.01726, 3.292e-03, 1.544e-03] - note: |- - Reaction index: Chemkin #543; RMG #19804 - PDep reaction: PDepNetwork #220 - Flux pairs: C5H5O(2021), C5H5O(1347); -- equation: C8H12O(1339) <=> NC3H7(175) + C5H5O(2021) # Reaction 544 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.05, 0.4456, -0.1176, 0.02172] - - [29.48, 0.6448, -0.1108, -3.116e-03] - - [-0.1508, 0.3189, 0.01114, -0.0272] - - [-0.1632, 0.1227, 0.04652, -0.01742] - - [-0.1348, 0.05607, 0.02723, -1.258e-03] - - [-0.09235, 0.03784, 6.15e-03, 4.195e-03] - note: |- - Reaction index: Chemkin #544; RMG #15016 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), NC3H7(175); C8H12O(1339), C5H5O(2021); -- equation: C5H5O(2021) <=> C5H5O(2020) # Reaction 545 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.826, 1.757, 0.03093, 0.01658] - - [3.668, 0.6307, -0.2906, 0.04203] - - [-0.4373, 0.3612, -0.05, -0.0388] - - [-0.168, 0.1033, 0.03764, -0.01932] - - [-0.05988, 0.0126, 0.02386, 3.537e-03] - - [-0.02535, 2.756e-03, 2.822e-03, 5.044e-03] - note: |- - Reaction index: Chemkin #545; RMG #19788 - PDep reaction: PDepNetwork #220 - Flux pairs: C5H5O(2021), C5H5O(2020); -- equation: C8H12O(1363) <=> NC3H7(175) + C5H5O(2021) # Reaction 546 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.59, 0.296, -0.09447, 0.01667] - - [27.3, 0.474, -0.1281, 0.01115] - - [-0.04554, 0.2788, -0.04232, -0.01125] - - [-0.07953, 0.1212, 0.01243, -0.01786] - - [-0.06683, 0.04689, 0.02224, -0.01043] - - [-0.04444, 0.02685, 0.01123, -1.634e-03] - note: |- - Reaction index: Chemkin #546; RMG #16874 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), NC3H7(175); C8H12O(1363), C5H5O(2021); -- equation: C5H5O(2021) <=> CdCCdCCJdO(406) # Reaction 547 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.82, 2.13, -0.06537, 2.732e-03] - - [-0.5226, 0.2616, -0.0869, 0.01457] - - [-0.2033, 0.1746, -0.05201, 2.826e-03] - - [-0.1002, 0.09027, -0.01878, -4.371e-03] - - [-0.04763, 0.03556, -9.074e-04, -5.09e-03] - - [-0.021, 0.01099, 3.195e-03, -2.596e-03] - note: |- - Reaction index: Chemkin #547; RMG #19790 - PDep reaction: PDepNetwork #220 - Flux pairs: C5H5O(2021), CdCCdCCJdO(406); -- equation: CO(108) + C4H5-N(188) <=> CdCCdCCJdO(406) # Reaction 548 - rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4.81} - note: |- - Reaction index: Chemkin #548; RMG #1912 - Library reaction: CurranPentane - Flux pairs: CO(108), CdCCdCCJdO(406); C4H5-N(188), CdCCdCCJdO(406); -- equation: C5H5O(1347) <=> CO(108) + C4H5-N(188) # Reaction 549 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.44, 1.783, -0.1344, -0.05936] - - [28.22, 0.09651, 0.056, 0.02104] - - [-0.07388, 0.0117, 9.094e-03, 5.745e-03] - - [-0.1936, 0.01589, 9.485e-03, 3.882e-03] - - [-0.1356, 0.0147, 8.506e-03, 3.181e-03] - - [-0.02113, 3.919e-03, 2.369e-03, 9.943e-04] - note: |- - Reaction index: Chemkin #549; RMG #15265 - PDep reaction: PDepNetwork #119 - Flux pairs: C5H5O(1347), CO(108); C5H5O(1347), C4H5-N(188); -- equation: CH2CHO(73) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1) # Reaction 550 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #550; RMG #20107 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CH2CHO(73) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1) # Reaction 551 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #551; RMG #20110 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CH2CHO(73) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1) # Reaction 552 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #552; RMG #20113 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CH2CHO(73) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1) # Reaction 553 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #553; RMG #20116 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CH2CHO(73) + C8H11O(10) <=> CH2CO(107) + 2BF(1) # Reaction 554 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #554; RMG #20119 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CH2CHO(73) + C8H11O(12) <=> CH2CO(107) + 2BF(1) # Reaction 555 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #555; RMG #20122 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CH2CHO(73) + C8H11O(14) <=> CH2CO(107) + 2BF(1) # Reaction 556 - rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #556; RMG #20125 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); CH2CHO(73), CH2CO(107); - Estimated from node Root_Ext-1R!H-R_N-4R->O -- equation: CHCHO(145) + PB8(20) <=> CH2CHO(73) + 2BF(1) # Reaction 557 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #557; RMG #20144 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); CHCHO(145), CH2CHO(73); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: CHCHO(145) + PB9(21) <=> CH2CHO(73) + 2BF(1) # Reaction 558 - rate-constant: {A: 1.547936e+12, b: 0.025, Ea: 0.0} - note: |- - Reaction index: Chemkin #558; RMG #20146 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); CHCHO(145), CH2CHO(73); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C - Multiplied by reaction path degeneracy 2.0 -- equation: CHCHO(145) + PB10(22) <=> CH2CHO(73) + 2BF(1) # Reaction 559 - rate-constant: {A: 1.547936e+12, b: 0.025, Ea: 0.0} - note: |- - Reaction index: Chemkin #559; RMG #20148 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); CHCHO(145), CH2CHO(73); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(2847) # Reaction 560 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.775, -1.222, -0.1266, 3.49e-04] - - [4.086, 0.8765, -0.04272, -0.02849] - - [0.2767, 0.2221, 0.05599, -9.934e-03] - - [0.07876, 0.02411, 0.03432, 4.032e-03] - - [0.0775, 0.01149, 0.01121, 3.277e-03] - - [0.02193, 2.848e-03, 5.81e-03, 1.701e-03] - note: |- - Reaction index: Chemkin #560; RMG #17608 - PDep reaction: PDepNetwork #183 - Flux pairs: 2BF(1), C8H12O2(2847); OH(18), H_rad(19); -- equation: O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2847) # Reaction 561 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #561; RMG #18816 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(2847) # Reaction 562 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.291, 0.5151, -0.09571, 3.347e-03] - - [12.29, 0.7542, -0.09111, -0.01539] - - [-0.3012, 0.3582, 8.307e-03, -0.01933] - - [-0.162, 0.1303, 0.02998, -7.493e-03] - - [-0.08425, 0.0439, 0.01906, 2.719e-05] - - [-0.0395, 8.5e-03, 0.01096, 1.2e-03] - note: |- - Reaction index: Chemkin #562; RMG #18826 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2847); -- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(2847) # Reaction 563 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.673, -0.8108, -0.225, 8.413e-03] - - [14.1, 1.338, -0.1231, -0.02938] - - [-0.3672, 0.4727, 0.01506, -0.01484] - - [-0.2158, 0.1866, 0.01789, -6.866e-03] - - [-0.08332, 0.1105, 0.01247, -5.901e-03] - - [-0.06071, 0.04882, 0.01418, -3.269e-03] - note: |- - Reaction index: Chemkin #563; RMG #19198 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2847); -- equation: C8H12O2(2847) <=> OH(18) + C8H11O(14) # Reaction 564 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.86, 1.906, -0.05702, -0.02452] - - [34.88, 0.05834, 0.03981, 0.02079] - - [-0.8849, 0.0393, 0.01972, 4.825e-03] - - [-0.4728, 0.01768, 8.144e-03, 1.533e-03] - - [-0.2078, -0.01527, -7.981e-03, -1.92e-03] - - [-0.08458, -7.286e-03, -3.636e-03, -9.531e-04] - note: |- - Reaction index: Chemkin #564; RMG #20331 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), OH(18); C8H12O2(2847), C8H11O(14); -- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(2871) # Reaction 565 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.509, -1.211, -0.1286, 5.907e-04] - - [4.243, 0.8742, -0.03898, -0.02915] - - [0.3292, 0.2178, 0.05676, -9.333e-03] - - [0.06733, 0.02294, 0.0338, 4.309e-03] - - [0.05931, 0.01149, 0.01096, 3.281e-03] - - [0.01361, 2.722e-03, 5.752e-03, 1.7e-03] - note: |- - Reaction index: Chemkin #565; RMG #17634 - PDep reaction: PDepNetwork #183 - Flux pairs: 2BF(1), C8H12O2(2871); OH(18), H_rad(19); -- equation: O2(16) + C8H13O2(2658) <=> hydroperoxyl(17) + C8H12O2(2871) # Reaction 566 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 1.371} - note: |- - Reaction index: Chemkin #566; RMG #18818 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(2871) # Reaction 567 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.6, 0.5251, -0.09806, 3.84e-03] - - [12.48, 0.7579, -0.08884, -0.01636] - - [-0.2559, 0.355, 0.0106, -0.01935] - - [-0.1732, 0.1279, 0.03054, -7.106e-03] - - [-0.1019, 0.04299, 0.019, 2.177e-04] - - [-0.04765, 7.963e-03, 0.01092, 1.257e-03] - note: |- - Reaction index: Chemkin #567; RMG #18828 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(2871); -- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(2871) # Reaction 568 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.931, -0.7965, -0.2272, 8.466e-03] - - [14.25, 1.34, -0.1199, -0.02995] - - [-0.3149, 0.471, 0.01595, -0.01466] - - [-0.2295, 0.1861, 0.01824, -6.971e-03] - - [-0.1024, 0.1103, 0.01291, -5.969e-03] - - [-0.06944, 0.04835, 0.01447, -3.215e-03] - note: |- - Reaction index: Chemkin #568; RMG #19223 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(2871); -- equation: C8H12O2(2871) <=> C8H12O2(2847) # Reaction 569 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.73, 0.8131, -0.1535, 2.31e-03] - - [2.643, 1.073, -0.105, -0.03297] - - [-0.5107, 0.4029, 0.04498, -0.02006] - - [-0.2807, 0.1337, 0.03575, 7.128e-03] - - [-0.1762, 0.06984, 4.718e-03, 0.01002] - - [-0.1098, 0.03878, -3.824e-03, 4.361e-03] - note: |- - Reaction index: Chemkin #569; RMG #20515 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(2847); -- equation: C8H12O2(2847) <=> OH(18) + 2BF_radical_3(8) # Reaction 570 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.49, 0.5647, -0.2524, -0.01607] - - [23.78, 0.837, 0.02621, -0.01713] - - [-1.001, 0.2737, 0.06158, -0.02433] - - [-0.5467, 0.1326, 0.04585, 6.283e-03] - - [-0.3053, 0.05125, 0.01853, 0.01018] - - [-0.1468, -8.88e-03, 6.634e-03, 3.609e-03] - note: |- - Reaction index: Chemkin #570; RMG #20433 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), OH(18); C8H12O2(2847), 2BF_radical_3(8); -- equation: C8H12O2(2871) <=> OH(18) + 2BF_radical_3(8) # Reaction 571 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.24, 0.8039, -0.1254, 0.03176] - - [23.36, 0.766, -0.03547, -0.04597] - - [-0.6767, 0.3207, 0.07584, -0.02735] - - [-0.3437, 0.1162, 0.04045, 5.732e-03] - - [-0.1385, 0.01373, 6.508e-03, 9.309e-03] - - [-0.03474, -0.03558, 1.35e-03, 5.198e-03] - note: |- - Reaction index: Chemkin #571; RMG #20481 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), OH(18); C8H12O2(2871), 2BF_radical_3(8); -- equation: C8H12O2(2871) <=> OH(18) + C8H11O(14) # Reaction 572 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.6, 1.809, -0.1166, -0.05129] - - [34.73, 1.967e-03, 6.713e-03, 6.945e-03] - - [-1.483, 0.08275, 0.04742, 0.01771] - - [-0.5272, 0.04535, 0.02462, 8.479e-03] - - [-0.2281, 4.65e-03, 3.134e-03, 2.243e-03] - - [-0.1344, 9.661e-03, 5.522e-03, 2.103e-03] - note: |- - Reaction index: Chemkin #572; RMG #20587 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), OH(18); C8H12O2(2871), C8H11O(14); -- equation: C8H13O2(2658) <=> H_rad(19) + C8H12O2(3189) # Reaction 573 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.5, 0.7544, -0.2639, 0.01345] - - [25.6, 0.6406, -0.04123, -0.06448] - - [-0.1804, 0.1842, 0.08466, -0.01936] - - [-0.1934, 0.1134, 0.0474, 4.797e-03] - - [-0.1451, 0.08749, 0.02347, 3.197e-03] - - [-0.0799, 0.02694, 0.01566, 2.788e-03] - note: |- - Reaction index: Chemkin #573; RMG #18940 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), H_rad(19); C8H13O2(2658), C8H12O2(3189); -- equation: OH(18) + 2BF(1) <=> H_rad(19) + C8H12O2(3189) # Reaction 574 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.832, -1.165, -0.2522, 0.01191] - - [15.65, 0.7088, -0.01452, -0.06603] - - [0.08939, 0.1706, 0.0962, -0.01325] - - [-0.01263, 0.0824, 0.04669, 0.01086] - - [2.064e-03, 0.0663, 0.01986, 5.694e-03] - - [-0.02562, 0.01715, 0.01241, 3.501e-03] - note: |- - Reaction index: Chemkin #574; RMG #19024 - PDep reaction: PDepNetwork #183 - Flux pairs: 2BF(1), C8H12O2(3189); OH(18), H_rad(19); -- equation: C8H13O2(2841) <=> H_rad(19) + C8H12O2(3189) # Reaction 575 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.39, 0.9171, -0.2653, 0.02259] - - [25.67, 0.5321, 0.02247, -0.05747] - - [-0.1836, 0.1472, 0.06187, -9.28e-03] - - [-0.1825, 0.1128, 0.02906, -2.182e-03] - - [-0.143, 0.08235, 0.01841, -3.069e-03] - - [-0.07381, 0.02414, 0.01362, 1.903e-03] - note: |- - Reaction index: Chemkin #575; RMG #19087 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), H_rad(19); C8H13O2(2841), C8H12O2(3189); -- equation: C8H12O2(3189) + PB8(20) <=> 2BF(1) + C8H13O2(2841) # Reaction 576 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #576; RMG #19264 - Template reaction: Disproportionation - Flux pairs: C8H12O2(3189), C8H13O2(2841); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H12O2(3189) + PB9(21) <=> 2BF(1) + C8H13O2(2841) # Reaction 577 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #577; RMG #19272 - Template reaction: Disproportionation - Flux pairs: C8H12O2(3189), C8H13O2(2841); PB9(21), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H12O2(3189) + PB10(22) <=> 2BF(1) + C8H13O2(2841) # Reaction 578 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #578; RMG #19280 - Template reaction: Disproportionation - Flux pairs: C8H12O2(3189), C8H13O2(2841); PB10(22), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C8H12O2(3189) <=> O2(16) + C8H13O2(2841) # Reaction 579 - rate-constant: {A: 0.05689542, b: 4.126, Ea: 21.217} - note: |- - Reaction index: Chemkin #579; RMG #19325 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C8H12O2(3189), C8H13O2(2841); - Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C8H12O2(3189) <=> C8H12O2(3210) # Reaction 580 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.59, 2.004, -7.443e-03, -5.453e-04] - - [0.4221, 0.08892, -0.03069, 3.008e-03] - - [-0.09004, 0.1471, -0.02549, -2.235e-03] - - [-0.0955, 0.1002, -3.719e-04, -2.96e-03] - - [-0.07161, 0.04365, -5.107e-04, 2.781e-03] - - [-0.0485, 0.02882, -0.01096, 2.6e-03] - note: |- - Reaction index: Chemkin #580; RMG #22503 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(3210); -- equation: C8H12O2(3189) <=> C8H12O2(2847) # Reaction 581 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.095, 2.188, -0.264, -0.0564] - - [-2.158, 1.218, 0.06505, 2.382e-03] - - [-1.317, 0.4144, 0.03706, 4.95e-03] - - [-0.617, 0.1121, 0.05102, 1.031e-03] - - [-0.2728, -4.39e-03, 0.02723, 6.333e-03] - - [-0.1157, -0.03433, 3.021e-03, 3.78e-03] - note: |- - Reaction index: Chemkin #581; RMG #22649 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(2847); -- equation: C8H12O2(3189) <=> C8H12O2(2871) # Reaction 582 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.555, 2.746, -0.02139, -0.01096] - - [-2.099, 0.8744, -0.04926, 0.01587] - - [-1.224, 0.4241, 0.02064, -0.01436] - - [-0.6333, 0.08585, 0.04758, 3.926e-04] - - [-0.2582, -0.04662, 0.01466, 7.997e-03] - - [-0.07303, -0.04967, -4.915e-03, 1.981e-03] - note: |- - Reaction index: Chemkin #582; RMG #22495 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(2871); -- equation: C8H12O2(2871) <=> C8H12O2(3210) # Reaction 583 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.515, 0.4523, -9.027e-03, -8.794e-03] - - [13.64, 0.5142, -0.07329, 0.01697] - - [-0.3258, 0.4467, -0.04144, -0.01746] - - [-0.3538, 0.2992, 6.446e-03, -0.01273] - - [-0.2227, 0.1475, 0.01578, -6.288e-03] - - [-0.1124, 0.05716, 0.01313, -3.808e-03] - note: |- - Reaction index: Chemkin #583; RMG #20961 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(3210); -- equation: C8H12O2(3210) <=> C8H12O2(2847) # Reaction 584 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.889, 0.2572, -0.2643, -0.05572] - - [11.3, 1.223, 0.06116, 3.778e-03] - - [-0.9953, 0.3839, 0.04745, 2.838e-03] - - [-0.5266, 0.08435, 0.05286, 3.005e-03] - - [-0.2525, -9.973e-03, 0.02357, 7.748e-03] - - [-0.1097, -0.03124, 1.103e-03, 3.691e-03] - note: |- - Reaction index: Chemkin #584; RMG #20706 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), C8H12O2(2847); -- equation: C8H12O2(3210) <=> OH(18) + 2BF_radical_3(8) # Reaction 585 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.2, 0.06649, -0.06693, -0.01651] - - [23.25, 0.3468, 6.048e-03, 0.02211] - - [-0.2208, 0.1932, -0.0474, -4.071e-03] - - [-0.1488, 0.1622, -0.02134, -2.806e-03] - - [-0.1129, 0.1071, -7.773e-03, -3.048e-03] - - [-0.0763, 0.05966, 9.357e-05, -2.957e-03] - note: |- - Reaction index: Chemkin #585; RMG #20707 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), OH(18); C8H12O2(3210), 2BF_radical_3(8); -- equation: C8H12O2(3210) <=> OH(18) + C8H11O(14) # Reaction 586 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-40.98, 0.1656, -0.09498, -0.01381] - - [33.01, 0.4662, -0.043, 0.02816] - - [-1.06, 0.2621, -0.04903, -6.911e-03] - - [-0.4456, 0.1547, -1.579e-03, -8.617e-03] - - [-0.2314, 0.07396, 0.01322, -5.839e-03] - - [-0.09502, 0.03214, 7.733e-03, -2.481e-03] - note: |- - Reaction index: Chemkin #586; RMG #20708 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), OH(18); C8H12O2(3210), C8H11O(14); -- equation: 2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 587 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #587; RMG #21384 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_2(6), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: 2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 588 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #588; RMG #21388 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: 2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 589 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.358} - note: |- - Reaction index: Chemkin #589; RMG #21392 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: 2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 590 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #590; RMG #21396 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 591 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #591; RMG #21400 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(10), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 592 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #592; RMG #21404 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(12), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2847) # Reaction 593 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #593; RMG #21408 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O(14), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: 2BF_radical_2(6) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 594 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #594; RMG #21439 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_2(6), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 595 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #595; RMG #21443 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 596 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.563} - note: |- - Reaction index: Chemkin #596; RMG #21447 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 597 - rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} - note: |- - Reaction index: Chemkin #597; RMG #21451 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(10) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 598 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #598; RMG #21455 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(10), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(12) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 599 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #599; RMG #21459 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(12), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(14) + C8H13O2(2658) <=> 2BF(1) + C8H12O2(2871) # Reaction 600 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #600; RMG #21463 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); C8H11O(14), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + C2H5(127) <=> C2H5O2(128) # Reaction 601 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.04 atm, A: 3.398e+53, b: -13.9, Ea: 9.279} - - {P: 1.0 atm, A: 9.362e+59, b: -15.28, Ea: 14.24} - - {P: 10.0 atm, A: 1.262e+60, b: -14.91, Ea: 16.24} - note: |- - Reaction index: Chemkin #601; RMG #334 - Library reaction: CurranPentane - Flux pairs: O2(16), C2H5O2(128); C2H5(127), C2H5O2(128); -- equation: C2H5O2(128) <=> hydroperoxyl(17) + C2H4(103) # Reaction 602 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.04 atm, A: 1.782e+32, b: -7.1, Ea: 32.84} - - {P: 1.0 atm, A: 2.701e+37, b: -8.47, Ea: 35.84} - - {P: 10.0 atm, A: 1.98e+38, b: -8.46, Ea: 37.9} - note: |- - Reaction index: Chemkin #602; RMG #342 - Library reaction: CurranPentane - Flux pairs: C2H5O2(128), hydroperoxyl(17); C2H5O2(128), C2H4(103); -- equation: C8H12O2(3601) <=> C8H12O2(3210) # Reaction 603 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1816, 1.985, -0.01347, -4.41e-03] - - [3.235, 0.04805, -2.836e-03, 7.426e-03] - - [-0.2933, 0.06725, -0.02482, -1.544e-03] - - [-0.1336, 0.08289, -8.939e-03, -1.017e-03] - - [-0.1232, 0.05119, 1.142e-03, -1.116e-03] - - [-0.06268, 0.02081, 1.634e-03, 1.04e-03] - note: |- - Reaction index: Chemkin #603; RMG #22863 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(3210); -- equation: C8H12O2(3601) <=> C8H12O2(2847) # Reaction 604 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.632, 1.669, -0.3049, -0.05545] - - [0.6525, 1.17, 0.1247, -4.797e-03] - - [-1.384, 0.4289, 0.0102, 8.849e-03] - - [-0.6523, 0.2676, 0.02254, -1.046e-03] - - [-0.3981, 0.1034, 0.02131, 6.803e-04] - - [-0.2032, 4.097e-03, 6.713e-03, 2.481e-03] - note: |- - Reaction index: Chemkin #604; RMG #22865 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(2847); -- equation: C8H12O2(3601) <=> C8H12O2(2871) # Reaction 605 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.106, 2.357, -0.03945, -0.02521] - - [0.6296, 0.845, 0.03249, 0.02271] - - [-1.379, 0.3993, -0.02658, -3.281e-03] - - [-0.7268, 0.2401, 0.01099, -3.788e-03] - - [-0.4207, 0.07789, 0.01587, 2.073e-03] - - [-0.1875, -6.469e-04, 5.232e-03, 2.279e-03] - note: |- - Reaction index: Chemkin #605; RMG #22864 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(2871); -- equation: C4H5(3408) <=> C4H5-N(188) # Reaction 606 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.844, 0.2343, -0.1706, 0.04883] - - [5.665, 1.829, 0.1782, -0.08089] - - [-0.03982, 0.1037, -0.03865, -0.01594] - - [-0.1439, -0.2008, -0.03262, 0.02769] - - [-0.01681, 1.564e-03, 0.02406, 0.01422] - - [-0.01394, 0.03406, 4.509e-04, -9.184e-03] - note: |- - Reaction index: Chemkin #606; RMG #22317 - PDep reaction: PDepNetwork #236 - Flux pairs: C4H5(3408), C4H5-N(188); -- equation: C8H12O2(2847) <=> C8H12O2(3461) # Reaction 607 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.45, 2.501, 2.096e-03, 0.01297] - - [16.61, 0.605, -0.06221, 0.01482] - - [-0.6336, 0.3848, -0.02997, -0.01472] - - [-0.457, 0.184, 7.386e-04, -0.01072] - - [-0.2994, 0.07189, 0.01459, -4.81e-03] - - [-0.1682, 0.01432, 0.01431, -9.179e-04] - note: |- - Reaction index: Chemkin #607; RMG #20333 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), C8H12O2(3461); -- equation: C8H12O2(2871) <=> C8H12O2(3461) # Reaction 608 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.9, 2.086, -0.2177, -0.05111] - - [15.96, 0.7939, 0.01515, 0.02136] - - [-0.7021, 0.3811, -0.01948, -4.256e-03] - - [-0.4959, 0.2289, 0.02363, -7.883e-03] - - [-0.2872, 0.09803, 0.03034, -1.37e-03] - - [-0.1571, 0.01264, 0.01585, 8.143e-04] - note: |- - Reaction index: Chemkin #608; RMG #20592 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(3461); -- equation: C8H12O2(3210) <=> C8H12O2(3461) # Reaction 609 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.78, 1.073, -0.2953, -0.04394] - - [16.38, 1.051, 0.2089, -1.236e-03] - - [-0.3383, -0.05807, 0.04897, 0.032] - - [-0.2656, -0.02199, -0.01703, 0.01319] - - [-0.1786, 0.04389, -3.591e-03, 3.139e-04] - - [-0.1297, 0.02021, 3.575e-04, 1.059e-04] - note: |- - Reaction index: Chemkin #609; RMG #20822 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), C8H12O2(3461); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> hydroperoxyl(17) + C5H5O(1347) # Reaction 610 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.96, -0.06063, -0.04069, -0.02126] - - [25.72, 0.03936, 0.02575, 0.01274] - - [0.3025, 6.895e-04, 7.362e-04, 6.695e-04] - - [0.08938, 3.511e-04, 2.439e-04, 1.392e-04] - - [0.02498, 2.984e-04, 2.021e-04, 1.076e-04] - - [6.393e-03, 1.197e-04, 8.324e-05, 4.66e-05] - note: |- - Reaction index: Chemkin #610; RMG #22207 - PDep reaction: PDepNetwork #60 - Flux pairs: C5H5O(1326), C5H5O(1347); hydroperoxyl(17), hydroperoxyl(17); -- equation: H_rad(19) + c-C4H5(852) <=> hcch(101) + C2H4(103) # Reaction 611 - rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #611; RMG #4456 - Library reaction: JetSurF2.0 - Flux pairs: c-C4H5(852), C2H4(103); H_rad(19), hcch(101); -- equation: O2(16) + c-C4H5(852) <=> CH2CO(107) + CH2CHO(73) # Reaction 612 - rate-constant: {A: 4.8e+11, b: 0.0, Ea: 19.0} - note: |- - Reaction index: Chemkin #612; RMG #4458 - Library reaction: JetSurF2.0 - Flux pairs: c-C4H5(852), CH2CHO(73); O2(16), CH2CO(107); -- equation: C4H5-N(188) <=> c-C4H5(852) # Reaction 613 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.667, 0.4323, -0.1072, 9.631e-03] - - [7.036, 0.6036, -0.09966, -0.01432] - - [-0.4005, 0.2821, -5.689e-03, -0.01914] - - [-0.1601, 0.08863, 0.02111, -7.638e-03] - - [-0.05792, 0.01647, 0.01337, 7.529e-04] - - [-0.02002, 7.417e-04, 2.888e-03, 2.279e-03] - note: |- - Reaction index: Chemkin #613; RMG #19911 - PDep reaction: PDepNetwork #221 - Flux pairs: C4H5-N(188), c-C4H5(852); -- equation: C4H5(3408) <=> c-C4H5(852) # Reaction 614 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.179, 0.785, -0.2012, 0.01385] - - [3.802, 0.6785, -0.04163, -0.05032] - - [-0.4162, 0.19, 0.02309, -0.01054] - - [-0.1605, 9.182e-03, 0.02216, 6.388e-03] - - [-0.05129, 2.359e-04, 9.636e-03, 5.785e-03] - - [-0.0183, 0.01437, 4.617e-03, 2.216e-03] - note: |- - Reaction index: Chemkin #614; RMG #22053 - PDep reaction: PDepNetwork #236 - Flux pairs: C4H5(3408), c-C4H5(852); -- equation: C8H12O2(3189) <=> C8H12O2(3601) # Reaction 615 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.23, 3.798, -0.04485, -3.948e-03] - - [-2.91, 0.2243, 0.05706, 4.269e-03] - - [-0.3508, -0.0468, -0.01553, 5.612e-05] - - [-0.04743, 0.01922, -5.432e-03, -1.063e-03] - - [-0.07925, 0.02344, 5.078e-03, -8.172e-04] - - [-0.05058, 2.826e-03, 7.531e-03, 2.631e-04] - note: |- - Reaction index: Chemkin #615; RMG #22494 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(3601); -- equation: C8H12O2(3189) <=> C8H12O2(3461) # Reaction 616 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.154, 3.031, -0.2909, -0.04448] - - [3.254, 1.038, 0.2151, -5.174e-03] - - [-0.6824, -0.07233, 0.06317, 0.02896] - - [-0.3258, -0.04745, -7.078e-03, 0.01296] - - [-0.1739, 0.02345, 1.322e-03, 8.149e-05] - - [-0.122, 6.813e-03, 3.483e-03, -3.361e-04] - note: |- - Reaction index: Chemkin #616; RMG #22650 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(3461); -- equation: C8H12O2(3189) <=> OH(18) + 2BF_radical_3(8) # Reaction 617 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.599, 1.93, -0.04172, -0.01746] - - [10.44, 0.0921, 0.05385, 0.02149] - - [-0.3775, -0.02206, -0.01135, -3.154e-03] - - [-0.06883, 4.672e-04, -2.901e-04, -5.477e-04] - - [-7.468e-03, 2.627e-04, 3.594e-05, -1.154e-04] - - [-1.738e-03, -1.364e-03, -7.961e-04, -3.325e-04] - note: |- - Reaction index: Chemkin #617; RMG #22651 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), OH(18); C8H12O2(3189), 2BF_radical_3(8); -- equation: C8H12O2(3189) <=> OH(18) + C8H11O(14) # Reaction 618 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.4, 1.94, -0.03974, -0.02007] - - [20.38, 0.06933, 0.04508, 0.02207] - - [-1.14, -0.01205, -7.02e-03, -2.569e-03] - - [-0.3571, 3.7e-03, 2.148e-03, 7.89e-04] - - [-0.144, 3.056e-03, 2.043e-03, 1.052e-03] - - [-0.03943, -2.233e-03, -1.441e-03, -6.919e-04] - note: |- - Reaction index: Chemkin #618; RMG #22652 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), OH(18); C8H12O2(3189), C8H11O(14); -- equation: C8H12O2(3601) <=> C8H12O2(3461) # Reaction 619 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.868, 2.87, -0.3045, -0.04178] - - [7.377, 1.092, 0.1806, -0.01323] - - [-0.6525, 0.02884, 0.08488, 0.0201] - - [-0.3966, -0.04039, 0.01049, 0.01699] - - [-0.2511, 4.016e-03, -5.002e-04, 3.762e-03] - - [-0.14, -1.891e-03, -3.589e-04, -1.594e-04] - note: |- - Reaction index: Chemkin #619; RMG #22866 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(3461); -- equation: C8H12O2(3601) <=> OH(18) + 2BF_radical_3(8) # Reaction 620 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.31, 1.922, -0.04626, -0.01921] - - [15.08, 0.0974, 0.05657, 0.02222] - - [-0.3391, -0.01864, -9.029e-03, -1.952e-03] - - [-0.1983, 9.599e-04, 9.319e-05, -2.935e-04] - - [-0.1319, -2.333e-04, -2.937e-04, -2.754e-04] - - [-0.04358, -2.159e-03, -1.295e-03, -5.627e-04] - note: |- - Reaction index: Chemkin #620; RMG #22867 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), OH(18); C8H12O2(3601), 2BF_radical_3(8); -- equation: C8H12O2(3601) <=> OH(18) + C8H11O(14) # Reaction 621 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.78, 1.938, -0.04116, -0.02078] - - [25.48, 0.06874, 0.04465, 0.0218] - - [-0.9382, -0.01089, -6.234e-03, -2.154e-03] - - [-0.4579, 4.911e-03, 2.961e-03, 1.215e-03] - - [-0.2758, 3.76e-03, 2.51e-03, 1.29e-03] - - [-0.0897, -2.042e-03, -1.314e-03, -6.251e-04] - note: |- - Reaction index: Chemkin #621; RMG #22868 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), OH(18); C8H12O2(3601), C8H11O(14); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1422) # Reaction 622 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.08, 0.36, -0.3573, -0.04238] - - [17.42, 1.319, 0.102, -0.03213] - - [-0.6475, 0.2839, 0.128, 4.518e-04] - - [-0.2963, -0.07512, 0.04515, 0.01974] - - [-0.07199, -0.0718, -0.01169, 0.01094] - - [-0.02082, -3.437e-03, -0.01347, -1.239e-03] - note: |- - Reaction index: Chemkin #622; RMG #23723 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(1422); C6H6O(1445), C8H10O(1422); -- equation: C8H12O2(3525) <=> C8H12O2(2847) # Reaction 623 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.3512, -0.2555, -0.3312, -0.02657] - - [8.989, 1.194, -8.063e-03, -0.0355] - - [-0.4748, 0.4989, -0.02368, 0.01572] - - [-0.3031, 0.2721, -6.343e-03, -3.94e-03] - - [-0.2002, 0.1223, 0.01552, -5.378e-03] - - [-0.1421, 0.03225, 0.01022, 1.406e-03] - note: |- - Reaction index: Chemkin #623; RMG #24251 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), C8H12O2(2847); -- equation: C8H12O2(2871) <=> C8H12O2(3525) # Reaction 624 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1717, 0.5899, -0.07298, -0.01977] - - [8.267, 0.6499, -0.08809, 0.02391] - - [-0.4651, 0.5155, -0.07432, -2.548e-03] - - [-0.3619, 0.3145, -1.39e-03, -0.01725] - - [-0.2145, 0.1357, 0.02664, -5.491e-03] - - [-0.119, 0.05421, 0.01816, 1.941e-03] - note: |- - Reaction index: Chemkin #624; RMG #20514 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(3525); -- equation: C8H12O2(3525) <=> C8H12O2(3210) # Reaction 625 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.21, -0.9794, -0.1174, -4.095e-03] - - [15.4, 1.33, -0.1789, -7.593e-03] - - [-0.2113, 0.7266, -2.771e-03, -0.04123] - - [-0.2403, 0.2785, 0.05943, -7.69e-03] - - [-0.142, 0.08911, 0.02569, 9.357e-03] - - [-0.1197, 0.04153, 2.996e-03, 1.497e-03] - note: |- - Reaction index: Chemkin #625; RMG #24253 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), C8H12O2(3210); -- equation: C8H12O2(3189) <=> C8H12O2(3525) # Reaction 626 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.565, 1.281, -0.1198, -5.094e-03] - - [-0.8893, 1.597, -0.1533, -2.454e-03] - - [-1.11, 0.635, 0.0248, -0.03269] - - [-0.4749, 0.0913, 0.0534, -3.347e-03] - - [-0.1426, -0.02561, 6.216e-03, 5.751e-03] - - [-0.06071, -2.638e-03, -6.719e-03, -1.066e-03] - note: |- - Reaction index: Chemkin #626; RMG #22731 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(3525); -- equation: C8H12O2(3601) <=> C8H12O2(3525) # Reaction 627 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.53, 0.8474, -0.08698, -0.01983] - - [2.039, 1.387, -0.07875, 0.01787] - - [-1.03, 0.6653, -0.04676, -0.02069] - - [-0.58, 0.2743, 0.02943, -0.01278] - - [-0.3374, 0.04489, 0.01686, 2.127e-03] - - [-0.1513, 7.743e-05, -9.431e-03, 2.185e-03] - note: |- - Reaction index: Chemkin #627; RMG #23011 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(3525); -- equation: C8H12O2(3525) <=> C8H12O2(3461) # Reaction 628 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.11, 0.7846, -0.3605, -0.041] - - [17.21, 1.588, -0.07092, -0.01689] - - [-0.6197, 0.5449, 0.01746, -0.02611] - - [-0.3438, 0.157, 0.04811, 4.237e-03] - - [-0.1886, 0.04236, 0.02289, 0.01086] - - [-0.1577, 0.0136, 7.241e-03, -4.358e-04] - note: |- - Reaction index: Chemkin #628; RMG #24255 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), C8H12O2(3461); -- equation: C8H12O2(3525) <=> OH(18) + 2BF_radical_3(8) # Reaction 629 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.95, -0.085, -0.359, 0.033] - - [23.92, 1.455, 0.04094, -0.105] - - [-0.6839, 0.3819, 0.1401, -0.01435] - - [-0.1971, 0.05292, 0.04227, 0.02236] - - [-0.08128, 5.187e-03, -5.021e-03, 8.48e-03] - - [-0.08908, -7.534e-03, 2.462e-03, -3.145e-04] - note: |- - Reaction index: Chemkin #629; RMG #24256 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), OH(18); C8H12O2(3525), 2BF_radical_3(8); -- equation: C8H12O2(3525) <=> OH(18) + C8H11O(14) # Reaction 630 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.11, 1.397, -0.3187, -0.1014] - - [34.93, 0.3308, 0.1413, 0.01648] - - [-1.534, 0.05788, 0.05091, 0.03034] - - [-0.3648, 9.449e-04, 4.916e-03, 6.933e-03] - - [-0.1602, 0.01132, 3.442e-03, -6.131e-05] - - [-0.1847, 0.03151, 0.01603, 3.96e-03] - note: |- - Reaction index: Chemkin #630; RMG #24257 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), OH(18); C8H12O2(3525), C8H11O(14); -- equation: C2H2O(2693) <=> CHCHO(145) # Reaction 631 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.569, 2.227, 0.09343, 0.04114] - - [0.2302, -0.06542, -0.1132, -0.03702] - - [0.199, 0.06185, -0.02754, -0.01237] - - [0.02734, 0.05938, -3.802e-03, -1.634e-03] - - [-0.04132, 0.03517, 1.655e-03, 5.949e-04] - - [-0.0442, 0.01586, 2.194e-03, 4.481e-04] - note: |- - Reaction index: Chemkin #631; RMG #38533 - PDep reaction: PDepNetwork #396 - Flux pairs: C2H2O(2693), CHCHO(145); -- equation: C2H2O(2693) <=> CH2CO(107) # Reaction 632 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.779, 2.019, -0.01187, -3.621e-03] - - [-0.46, 0.05322, -0.01012, -2.181e-04] - - [-0.166, 0.04088, -9.321e-03, -1.273e-03] - - [-0.09082, 0.02969, -5.28e-03, -8.027e-04] - - [-0.0489, 0.01864, -2.139e-03, -4.939e-04] - - [-0.02246, 0.01008, -3.244e-04, -3.025e-04] - note: |- - Reaction index: Chemkin #632; RMG #38624 - PDep reaction: PDepNetwork #396 - Flux pairs: C2H2O(2693), CH2CO(107); -- equation: H_rad(19) + C4H8-1(270) <=> PC4H9(264) # Reaction 633 - rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2.62} - note: |- - Reaction index: Chemkin #633; RMG #1115 - Library reaction: CurranPentane - Flux pairs: H_rad(19), PC4H9(264); C4H8-1(270), PC4H9(264); -- equation: O2(16) + PC4H9(264) <=> hydroperoxyl(17) + C4H8-1(270) # Reaction 634 - rate-constant: {A: 0.837, b: 3.59, Ea: 11.96} - note: |- - Reaction index: Chemkin #634; RMG #1118 - Library reaction: CurranPentane - Flux pairs: PC4H9(264), C4H8-1(270); O2(16), hydroperoxyl(17); -- equation: H_rad(19) + C4H8-1(270) <=> C2H4(103) + C2H5(127) # Reaction 635 - rate-constant: {A: 1.6e+22, b: -2.39, Ea: 11.18} - note: |- - Reaction index: Chemkin #635; RMG #4334 - Library reaction: JetSurF2.0 - Flux pairs: C4H8-1(270), C2H5(127); H_rad(19), C2H4(103); -- equation: H_rad(19) + C4H8-1(270) <=> R1_44(40) + C3H6(177) # Reaction 636 - rate-constant: {A: 3.2e+22, b: -2.39, Ea: 11.18} - note: |- - Reaction index: Chemkin #636; RMG #4335 - Library reaction: JetSurF2.0 - Flux pairs: C4H8-1(270), C3H6(177); H_rad(19), R1_44(40); -- equation: H_rad(19) + PC4H9(264) <=> H2(23) + C4H8-1(270) # Reaction 637 - rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #637; RMG #4346 - Library reaction: JetSurF2.0 - Flux pairs: PC4H9(264), C4H8-1(270); H_rad(19), H2(23); -- equation: 2BF(1) <=> P3-2(60) + C4H8-1(270) # Reaction 638 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.6, -0.9528, -0.3516, 0.04971] - - [33.03, 2.031, -0.1632, -0.1769] - - [-0.4237, 0.6273, 0.2456, 0.03377] - - [-0.4978, -0.09888, 0.06332, 0.02228] - - [-0.1357, -0.107, -0.01009, -4.121e-03] - - [0.0159, -6.248e-03, 1.301e-03, 6.881e-03] - note: |- - Reaction index: Chemkin #638; RMG #12723 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), P3-2(60); 2BF(1), C4H8-1(270); -- equation: NC3H7(175) + C5H5O(1326) <=> P3-2(60) + C4H8-1(270) # Reaction 639 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.67, -1.649, -0.3358, 0.01274] - - [10.93, 1.685, 0.1613, -0.1091] - - [-0.1849, 0.05218, 0.157, 0.0635] - - [-0.3298, -0.187, -0.02525, 3.43e-03] - - [-0.09149, -0.01552, -0.01175, 3.849e-03] - - [-0.01094, 0.03368, 2.934e-03, 4.813e-03] - note: |- - Reaction index: Chemkin #639; RMG #12751 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), P3-2(60); NC3H7(175), C4H8-1(270); -- equation: C8H12O(1334) <=> P3-2(60) + C4H8-1(270) # Reaction 640 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.45, 0.4169, -0.3329, -0.03133] - - [18.15, 1.419, 0.131, -0.03373] - - [-0.3055, 0.1714, 0.1072, 4.525e-03] - - [-0.1968, -0.1038, 0.03733, 0.01711] - - [-0.05904, -0.03813, -3.163e-03, 0.0144] - - [-0.04075, 0.01875, -8.032e-03, 1.422e-03] - note: |- - Reaction index: Chemkin #640; RMG #12779 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), P3-2(60); C8H12O(1334), C4H8-1(270); -- equation: C8H12O(1300) <=> P3-2(60) + C4H8-1(270) # Reaction 641 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.71, 0.7827, -0.1636, 0.04787] - - [8.701, 1.085, -0.06627, -0.146] - - [-0.05451, 0.2495, 0.2125, 0.054] - - [-0.2899, -0.1686, 6.615e-03, 0.0295] - - [-0.09001, -0.06113, -0.03982, -6.445e-03] - - [4.431e-03, 0.03417, -1.254e-03, -9.943e-04] - note: |- - Reaction index: Chemkin #641; RMG #12807 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), P3-2(60); C8H12O(1300), C4H8-1(270); -- equation: C8H12O(1732) <=> P3-2(60) + C4H8-1(270) # Reaction 642 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.903, 1.575, -0.1967, -0.04338] - - [2.157, 0.4203, 0.1592, 4.724e-03] - - [0.3747, -0.04034, 8.761e-03, 0.022] - - [-0.01321, -0.01827, -0.01034, -1.008e-03] - - [-0.03594, 0.01976, 7.393e-03, -5.641e-04] - - [-0.02629, 7.213e-03, 5.476e-03, 2.627e-03] - note: |- - Reaction index: Chemkin #642; RMG #12835 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), P3-2(60); C8H12O(1732), C4H8-1(270); -- equation: C8H12O(1825) <=> P3-2(60) + C4H8-1(270) # Reaction 643 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.59, 1.022, -0.3022, -0.02384] - - [13.29, 0.739, 0.1294, -0.04382] - - [-0.5057, 0.1067, 0.09246, 0.01648] - - [-0.2118, 5.802e-03, 0.02692, 0.01883] - - [-0.1441, 0.01851, 3.623e-03, 3.134e-03] - - [-0.08873, 0.01206, 3.215e-03, 3.129e-04] - note: |- - Reaction index: Chemkin #643; RMG #12863 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), P3-2(60); C8H12O(1825), C4H8-1(270); -- equation: C8H12O(1354) <=> P3-2(60) + C4H8-1(270) # Reaction 644 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.66, 2.0, -1.179e-05, -2.08e-06] - - [7.814, 2.149e-05, 3.67e-06, -1.089e-06] - - [-0.2397, 3.931e-06, 3.856e-06, 2.479e-07] - - [-0.0589, 4.749e-07, 1.513e-06, 1.322e-06] - - [-0.02341, 4.801e-07, -2.445e-07, 2.581e-07] - - [-0.01072, 6.204e-07, -2.567e-07, -1.098e-07] - note: |- - Reaction index: Chemkin #644; RMG #12891 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), P3-2(60); C8H12O(1354), C4H8-1(270); -- equation: C8H12O(1339) <=> P3-2(60) + C4H8-1(270) # Reaction 645 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.36, 0.2719, -0.07312, 0.01334] - - [23.26, 0.4599, -0.1049, 0.01148] - - [-0.1427, 0.297, -0.03505, -9.07e-03] - - [-0.1575, 0.1578, 9.889e-03, -0.01569] - - [-0.1352, 0.08035, 0.01862, -9.472e-03] - - [-0.09092, 0.04582, 0.01044, -1.514e-03] - note: |- - Reaction index: Chemkin #645; RMG #15050 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), P3-2(60); C8H12O(1339), C4H8-1(270); -- equation: C8H12O(1363) <=> P3-2(60) + C4H8-1(270) # Reaction 646 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.97, 0.181, -0.06141, 0.01132] - - [21.0, 0.3228, -0.1032, 0.01594] - - [-0.06735, 0.231, -0.0597, 2.534e-03] - - [-0.08705, 0.1347, -0.01891, -7.37e-03] - - [-0.07724, 0.06698, 3.323e-03, -9.255e-03] - - [-0.04633, 0.03243, 8.115e-03, -5.745e-03] - note: |- - Reaction index: Chemkin #646; RMG #16909 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), P3-2(60); C8H12O(1363), C4H8-1(270); -- equation: C2H4(103) + C2H4(103) <=> C4H8-1(270) # Reaction 647 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.71, 0.19, -0.2498, -0.06189] - - [19.0, 0.8811, -0.03107, 7.236e-03] - - [-0.3439, 0.4853, 0.05579, -3.789e-03] - - [-0.3524, 0.1123, 0.04141, -1.382e-03] - - [-0.1791, -0.01934, 0.01508, 3.944e-03] - - [-0.05423, -0.01686, 5.199e-03, 3.219e-03] - note: |- - Reaction index: Chemkin #647; RMG #20271 - PDep reaction: PDepNetwork #231 - Flux pairs: C2H4(103), C4H8-1(270); C2H4(103), C4H8-1(270); -- equation: C8H12O2(2871) <=> C8H12O2(4192) # Reaction 648 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.226, -1.146, -0.1026, -1.976e-03] - - [11.23, 1.074, -0.153, 0.04271] - - [-0.5286, 0.6695, -0.04717, -0.01128] - - [-0.719, 0.2643, 0.05576, -0.01545] - - [-0.3599, 0.05262, 0.04746, 4.101e-03] - - [-0.1336, 0.01924, 7.121e-03, 7.107e-03] - note: |- - Reaction index: Chemkin #648; RMG #23652 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(4192); -- equation: C8H12O2(4192) <=> C8H12O2(3210) # Reaction 649 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.43, -2.195, -0.2314, 0.01381] - - [15.41, 2.139, -0.2363, -6.878e-03] - - [-0.7284, 0.6428, 0.02884, -0.02882] - - [-0.4598, 0.03179, 0.03993, 1.438e-03] - - [-0.1137, -0.01277, -2.067e-03, 2.606e-03] - - [-0.02517, 0.03065, -5.428e-03, -1.559e-03] - note: |- - Reaction index: Chemkin #649; RMG #25469 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), C8H12O2(3210); -- equation: C8H12O2(4192) <=> C8H12O2(2847) # Reaction 650 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.404, -1.671, -0.3339, -0.04041] - - [10.62, 1.798, -0.02079, -0.01759] - - [-1.091, 0.7125, -0.02417, 9.518e-03] - - [-0.8627, 0.2584, 0.01545, -9.98e-03] - - [-0.3577, 0.05984, 0.01399, -2.775e-04] - - [-0.1003, 0.01107, -0.01179, 4.799e-03] - note: |- - Reaction index: Chemkin #650; RMG #25467 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), C8H12O2(2847); -- equation: C8H12O2(3189) <=> C8H12O2(4192) # Reaction 651 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.455, -0.2586, -0.1747, 0.01148] - - [0.5173, 2.127, -0.1688, 1.43e-03] - - [-1.366, 0.6976, 0.07043, -0.02746] - - [-0.8029, 0.06199, 0.07038, 1.055e-03] - - [-0.2981, -9.924e-04, 8.262e-03, 2.513e-03] - - [-0.1081, 0.03974, -7.392e-03, -2.729e-03] - note: |- - Reaction index: Chemkin #651; RMG #23943 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(4192); -- equation: C8H12O2(3601) <=> C8H12O2(4192) # Reaction 652 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.9874, -0.7206, -0.1172, -5.421e-03] - - [3.9, 1.812, -0.1329, 0.02529] - - [-1.043, 0.7639, -4.211e-03, -0.02102] - - [-0.8611, 0.1766, 0.06788, -3.889e-03] - - [-0.4212, -0.01773, 0.01959, 7.42e-03] - - [-0.1373, 8.231e-03, -9.152e-03, -3.317e-05] - note: |- - Reaction index: Chemkin #652; RMG #23984 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(4192); -- equation: C8H12O2(4192) <=> C8H12O2(3525) # Reaction 653 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.3978, 0.4142, -0.1032, 4.877e-03] - - [8.344, 0.7327, -0.172, 4.044e-03] - - [-0.3733, 0.5042, -0.0944, -6.614e-03] - - [-0.255, 0.2659, -0.02423, -0.01133] - - [-0.139, 0.1063, 8.972e-03, -7.432e-03] - - [-0.07273, 0.0357, 0.01113, -9.289e-04] - note: |- - Reaction index: Chemkin #653; RMG #25433 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), C8H12O2(3525); -- equation: C8H12O2(4192) <=> C8H12O2(3461) # Reaction 654 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.89, -0.1131, -0.5456, -0.01083] - - [16.87, 2.161, -0.03305, -0.01918] - - [-0.9382, 0.2742, 0.04586, -4.046e-03] - - [-0.4859, -0.06522, 0.02777, 5.456e-03] - - [-0.1781, -0.0206, 0.01026, 7.137e-03] - - [-0.09304, 0.01798, -2.968e-03, 3.365e-03] - note: |- - Reaction index: Chemkin #654; RMG #25471 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), C8H12O2(3461); -- equation: C8H12O2(4192) <=> OH(18) + 2BF_radical_3(8) # Reaction 655 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.98, -0.3992, -0.4896, 0.02421] - - [23.69, 1.297, 0.02589, -0.06845] - - [-0.7924, 0.1814, 0.08274, -0.01538] - - [-0.3577, -0.04331, 0.03928, 0.01593] - - [-0.1548, 0.01108, -1.6e-04, 5.303e-03] - - [-0.09058, 0.05671, -1.384e-03, -4.905e-03] - note: |- - Reaction index: Chemkin #655; RMG #25472 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), OH(18); C8H12O2(4192), 2BF_radical_3(8); -- equation: C8H12O2(4192) <=> OH(18) + C8H11O(14) # Reaction 656 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-39.86, 1.194, -0.3897, -0.0985] - - [35.51, 0.01763, 0.02534, 0.01371] - - [-1.721, -0.02845, 0.01695, 0.02579] - - [-0.7069, 0.06281, 0.02745, 4.915e-03] - - [-0.273, 0.03873, 8.831e-03, -5.084e-03] - - [-0.1211, 0.0229, 8.418e-03, 8.005e-04] - note: |- - Reaction index: Chemkin #656; RMG #25473 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), OH(18); C8H12O2(4192), C8H11O(14); -- equation: R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_0(2) # Reaction 657 - rate-constant: {A: 5.95314e-05, b: 4.904, Ea: 7.786} - note: |- - Reaction index: Chemkin #657; RMG #74 - Library reaction: 2BF_kinetics_wo_rotors - Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(40), P1_44(41); -- equation: H_rad(19) + R1_44(40) (+M) <=> P1_44(41) (+M) # Reaction 658 - type: falloff - low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2.44} - high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 0.383} - Troe: {A: 0.783, T3: 74.0, T1: 2940.0, T2: 6960.0} - efficiencies: {P1_44(41): 2.0, H2O(27): 6.0, H2(23): 2.0, CO(108): 1.5} - note: |- - Reaction index: Chemkin #658; RMG #242 - Library reaction: CurranPentane - Flux pairs: H_rad(19), P1_44(41); R1_44(40), P1_44(41); -- equation: H_rad(19) + P1_44(41) <=> H2(23) + R1_44(40) # Reaction 659 - rate-constant: {A: 6.14e+05, b: 2.5, Ea: 9.587} - note: |- - Reaction index: Chemkin #659; RMG #243 - Library reaction: CurranPentane - Flux pairs: P1_44(41), R1_44(40); H_rad(19), H2(23); -- equation: hydroperoxyl(17) + R1_44(40) <=> O2(16) + P1_44(41) # Reaction 660 - rate-constant: {A: 1.16e+05, b: 2.23, Ea: -3.022} - note: |- - Reaction index: Chemkin #660; RMG #261 - Library reaction: CurranPentane - Flux pairs: R1_44(40), P1_44(41); hydroperoxyl(17), O2(16); -- equation: R1_44(40) + C2H5(127) <=> P1_44(41) + C2H4(103) # Reaction 661 - rate-constant: {A: 1.18e+04, b: 2.45, Ea: -2.921} - note: |- - Reaction index: Chemkin #661; RMG #319 - Library reaction: CurranPentane - Flux pairs: C2H5(127), C2H4(103); R1_44(40), P1_44(41); -- equation: P1_44(41) + NC3H7O2(178) <=> R1_44(40) + NC3H7O2H(179) # Reaction 662 - rate-constant: {A: 1.12e+13, b: 0.0, Ea: 24.64} - note: |- - Reaction index: Chemkin #662; RMG #1031 - Library reaction: CurranPentane - Flux pairs: NC3H7O2(178), NC3H7O2H(179); P1_44(41), R1_44(40); -- equation: CH2O(86) + R1_44(40) <=> H_rad(19) + CO(108) + P1_44(41) # Reaction 663 - rate-constant: {A: 1.9e+11, b: 0.887, Ea: 24.224} - note: |- - Reaction index: Chemkin #663; RMG #3300 - Library reaction: NOx2018 - Flux pairs: CH2O(86), CO(108); R1_44(40), H_rad(19); R1_44(40), P1_44(41); -- equation: R1_44(40) + IC3H7(176) <=> P1_44(41) + C3H6(177) # Reaction 664 - rate-constant: {A: 2.2e+14, b: -0.68, Ea: 0.0} - note: |- - Reaction index: Chemkin #664; RMG #4313 - Library reaction: JetSurF2.0 - Flux pairs: IC3H7(176), C3H6(177); R1_44(40), P1_44(41); -- equation: R1_44(40) + NC3H7(175) <=> P1_44(41) + C3H6(177) # Reaction 665 - rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #665; RMG #4320 - Library reaction: JetSurF2.0 - Flux pairs: NC3H7(175), C3H6(177); R1_44(40), P1_44(41); -- equation: R1_44(40) + PC4H9(264) <=> P1_44(41) + C4H8-1(270) # Reaction 666 - rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #666; RMG #4351 - Library reaction: JetSurF2.0 - Flux pairs: PC4H9(264), C4H8-1(270); R1_44(40), P1_44(41); -- equation: R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_2(6) # Reaction 667 - rate-constant: {A: 0.01606, b: 4.34, Ea: 6.61} - note: |- - Reaction index: Chemkin #667; RMG #11656 - Template reaction: H_Abstraction - Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_2(6); - Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: R1_44(40) + 2BF(1) <=> P1_44(41) + 2BF_radical_1(4) # Reaction 668 - rate-constant: {A: 0.01606, b: 4.34, Ea: 6.61} - note: |- - Reaction index: Chemkin #668; RMG #11657 - Template reaction: H_Abstraction - Flux pairs: R1_44(40), P1_44(41); 2BF(1), 2BF_radical_1(4); - Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: P1_44(41) + 2BF_radical_3(8) <=> R1_44(40) + 2BF(1) # Reaction 669 - rate-constant: {A: 0.0424, b: 4.34, Ea: 24.9} - note: |- - Reaction index: Chemkin #669; RMG #11658 - Template reaction: H_Abstraction - Flux pairs: P1_44(41), R1_44(40); 2BF_radical_3(8), 2BF(1); - From training reaction 830 used for C_methane;C_rad/H/CdCs - Exact match found for rate rule [C_methane;C_rad/H/CdCs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 4.0 - family: H_Abstraction -- equation: P1_44(41) + C8H11O(10) <=> R1_44(40) + 2BF(1) # Reaction 670 - rate-constant: {A: 0.01032, b: 4.34, Ea: 13.4} - note: |- - Reaction index: Chemkin #670; RMG #11659 - Template reaction: H_Abstraction - Flux pairs: P1_44(41), R1_44(40); C8H11O(10), 2BF(1); - From training reaction 844 used for C_methane;Cd_rad/Cd - Exact match found for rate rule [C_methane;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 4.0 - family: H_Abstraction -- equation: P1_44(41) + C8H11O(12) <=> R1_44(40) + 2BF(1) # Reaction 671 - rate-constant: {A: 0.01032, b: 4.34, Ea: 13.4} - note: |- - Reaction index: Chemkin #671; RMG #11660 - Template reaction: H_Abstraction - Flux pairs: P1_44(41), R1_44(40); C8H11O(12), 2BF(1); - From training reaction 844 used for C_methane;Cd_rad/Cd - Exact match found for rate rule [C_methane;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 4.0 - family: H_Abstraction -- equation: P1_44(41) + C8H11O(14) <=> R1_44(40) + 2BF(1) # Reaction 672 - rate-constant: {A: 0.02203579, b: 4.34, Ea: 9.811} - note: |- - Reaction index: Chemkin #672; RMG #11661 - Template reaction: H_Abstraction - Flux pairs: P1_44(41), R1_44(40); C8H11O(14), 2BF(1); - Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 4.0 - family: H_Abstraction -- equation: H2O2(28) (+M) <=> OH(18) + OH(18) (+M) # Reaction 673 - type: falloff - low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75} - high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 48.75} - Troe: {A: 0.42, T3: 1.0e+30, T1: 1.0e+30} - efficiencies: {N2: 1.5, H2O(27): 7.5, H2O2(28): 7.7, H2(23): 3.7, O2(16): 1.2, - CO(108): 2.8} - note: |- - Reaction index: Chemkin #673; RMG #23 - Library reaction: primaryH2O2 - Flux pairs: H2O2(28), OH(18); H2O2(28), OH(18); -- equation: H_rad(19) + H2O2(28) <=> hydroperoxyl(17) + H2(23) # Reaction 674 - rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4.3} - note: |- - Reaction index: Chemkin #674; RMG #24 - Library reaction: primaryH2O2 - Flux pairs: H2O2(28), hydroperoxyl(17); H_rad(19), H2(23); -- equation: hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28) # Reaction 675 - duplicate: true - rate-constant: {A: 1.03e+14, b: 0.0, Ea: 11.04} - note: |- - Reaction index: Chemkin #675; RMG #33 - Library reaction: primaryH2O2 -- equation: hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(28) # Reaction 676 - duplicate: true - rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1.409} - note: |- - Reaction index: Chemkin #676; RMG #33 - Library reaction: primaryH2O2 -- equation: hydroperoxyl(17) + hydroperoxyl(17) + M <=> O2(16) + H2O2(28) - + M # Reaction 677 - type: three-body - rate-constant: {A: 6.84e+14, b: 0.0, Ea: -1.95} - note: |- - Reaction index: Chemkin #677; RMG #34 - Library reaction: primaryH2O2 - Flux pairs: hydroperoxyl(17), H2O2(28); hydroperoxyl(17), O2(16); -- equation: H_rad(19) + hydroperoxyl(17) + M <=> H2O2(28) + M # Reaction 678 - type: three-body - rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27} - note: |- - Reaction index: Chemkin #678; RMG #49 - Library reaction: primaryH2O2 - Flux pairs: H_rad(19), H2O2(28); hydroperoxyl(17), H2O2(28); -- equation: hydroperoxyl(17) + P1_44(41) <=> H2O2(28) + R1_44(40) # Reaction 679 - rate-constant: {A: 16.95, b: 3.74, Ea: 21.01} - note: |- - Reaction index: Chemkin #679; RMG #246 - Library reaction: CurranPentane - Flux pairs: P1_44(41), R1_44(40); hydroperoxyl(17), H2O2(28); -- equation: hydroperoxyl(17) + CH2O(86) <=> H_rad(19) + H2O2(28) + CO(108) # Reaction 680 - rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.12} - note: |- - Reaction index: Chemkin #680; RMG #3298 - Library reaction: NOx2018 - Flux pairs: CH2O(86), CO(108); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(28); -- equation: hydroperoxyl(17) + C2H5(127) <=> H2O2(28) + C2H4(103) # Reaction 681 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #681; RMG #4291 - Library reaction: JetSurF2.0 - Flux pairs: C2H5(127), C2H4(103); hydroperoxyl(17), H2O2(28); -- equation: H2O2(28) + 2BF_radical_2(6) <=> hydroperoxyl(17) + 2BF(1) # Reaction 682 - rate-constant: {A: 2.101105e-03, b: 4.133, Ea: 0.542} - note: |- - Reaction index: Chemkin #682; RMG #6940 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_2(6), 2BF(1); - Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: H2O2(28) + 2BF_radical_1(4) <=> hydroperoxyl(17) + 2BF(1) # Reaction 683 - rate-constant: {A: 2.101105e-03, b: 4.133, Ea: 0.542} - note: |- - Reaction index: Chemkin #683; RMG #6941 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_1(4), 2BF(1); - Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + 2BF(1) <=> H2O2(28) + 2BF_radical_3(8) # Reaction 684 - rate-constant: {A: 2.743822e-03, b: 4.451, Ea: 7.588} - note: |- - Reaction index: Chemkin #684; RMG #6942 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), H2O2(28); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: H2O2(28) + 2BF_radical_0(2) <=> hydroperoxyl(17) + 2BF(1) # Reaction 685 - rate-constant: {A: 1.773899, b: 3.328, Ea: 1.143} - note: |- - Reaction index: Chemkin #685; RMG #6943 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); 2BF_radical_0(2), 2BF(1); - Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: H2O2(28) + C8H11O(10) <=> hydroperoxyl(17) + 2BF(1) # Reaction 686 - rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #686; RMG #6944 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(10), 2BF(1); - Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: H2O2(28) + C8H11O(12) <=> hydroperoxyl(17) + 2BF(1) # Reaction 687 - rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #687; RMG #6945 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(12), 2BF(1); - Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: H2O2(28) + C8H11O(14) <=> hydroperoxyl(17) + 2BF(1) # Reaction 688 - rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #688; RMG #6946 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); C8H11O(14), 2BF(1); - Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + 2BF_radical_3(8) <=> H2O2(28) + C8H10O(1422) # Reaction 689 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #689; RMG #7193 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + NC3H7(175) <=> H2O2(28) + C3H6(177) # Reaction 690 - rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} - note: |- - Reaction index: Chemkin #690; RMG #7344 - Template reaction: Disproportionation - Flux pairs: NC3H7(175), C3H6(177); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + PB8(20) <=> H2O2(28) + 2BF(1) # Reaction 691 - rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #691; RMG #25805 - Template reaction: Disproportionation - Flux pairs: hydroperoxyl(17), H2O2(28); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -- equation: hydroperoxyl(17) + PB9(21) <=> H2O2(28) + 2BF(1) # Reaction 692 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #692; RMG #25806 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + PB10(22) <=> H2O2(28) + 2BF(1) # Reaction 693 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #693; RMG #25807 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + 2BF_radical_2(6) <=> C4H8-1(270) + 2BF(1) # Reaction 694 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #694; RMG #25931 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C4H8-1(270); PC4H9(264), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + 2BF_radical_1(4) <=> C4H8-1(270) + 2BF(1) # Reaction 695 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #695; RMG #25933 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); PC4H9(264), C4H8-1(270); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + 2BF_radical_3(8) <=> C4H8-1(270) + 2BF(1) # Reaction 696 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.097} - note: |- - Reaction index: Chemkin #696; RMG #25935 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); PC4H9(264), C4H8-1(270); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + 2BF_radical_0(2) <=> C4H8-1(270) + 2BF(1) # Reaction 697 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #697; RMG #25937 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); PC4H9(264), C4H8-1(270); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + C8H11O(10) <=> C4H8-1(270) + 2BF(1) # Reaction 698 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #698; RMG #25939 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); PC4H9(264), C4H8-1(270); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + C8H11O(12) <=> C4H8-1(270) + 2BF(1) # Reaction 699 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #699; RMG #25941 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); PC4H9(264), C4H8-1(270); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: PC4H9(264) + C8H11O(14) <=> C4H8-1(270) + 2BF(1) # Reaction 700 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #700; RMG #25943 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); PC4H9(264), C4H8-1(270); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + PB8(20) <=> P1_44(41) + 2BF(1) # Reaction 701 - rate-constant: {A: 3.54362e+12, b: -0.187, Ea: 0.0} - note: |- - Reaction index: Chemkin #701; RMG #25961 - Template reaction: Disproportionation - Flux pairs: R1_44(40), P1_44(41); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C -- equation: R1_44(40) + PB9(21) <=> P1_44(41) + 2BF(1) # Reaction 702 - rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} - note: |- - Reaction index: Chemkin #702; RMG #25962 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + PB10(22) <=> P1_44(41) + 2BF(1) # Reaction 703 - rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} - note: |- - Reaction index: Chemkin #703; RMG #25963 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - Multiplied by reaction path degeneracy 2.0 -- equation: CH3O2(122) + C5H5O(1326) <=> CH3O2(122) + C5H5O(1347) # Reaction 704 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.27, -0.05501, -0.03704, -0.0195] - - [25.93, 0.03595, 0.02365, 0.01185] - - [0.3044, 7.942e-05, 2.886e-04, 3.981e-04] - - [0.09289, 2.879e-04, 1.938e-04, 1.043e-04] - - [0.02602, 2.678e-04, 1.816e-04, 9.694e-05] - - [6.687e-03, 1.131e-04, 7.861e-05, 4.396e-05] - note: |- - Reaction index: Chemkin #704; RMG #26074 - PDep reaction: PDepNetwork #252 - Flux pairs: C5H5O(1326), C5H5O(1347); CH3O2(122), CH3O2(122); -- equation: C6H11O(3037) <=> C6H11O(2185) # Reaction 705 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.338, 0.4695, -0.1133, 7.767e-03] - - [3.084, 0.8161, -0.1767, 2.682e-03] - - [-0.2967, 0.5545, -0.08385, -0.01419] - - [-0.2595, 0.3105, -0.01874, -0.0155] - - [-0.1584, 0.146, 6.962e-03, -7.332e-03] - - [-0.07777, 0.05291, 0.01148, -6.323e-04] - note: |- - Reaction index: Chemkin #705; RMG #26189 - PDep reaction: PDepNetwork #276 - Flux pairs: C6H11O(3037), C6H11O(2185); -- equation: C6H11O(3037) <=> CH2CO(107) + PC4H9(264) # Reaction 706 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.107, -0.5716, -0.4232, 0.05112] - - [12.71, 1.05, -0.05529, -0.07034] - - [-0.249, 0.3616, 0.07302, -0.03126] - - [-0.1633, 0.2123, 0.03472, -9.587e-03] - - [-0.05446, 0.1162, 0.01357, -2.031e-03] - - [-0.02108, 0.03034, 9.455e-03, 8.786e-04] - note: |- - Reaction index: Chemkin #706; RMG #26257 - PDep reaction: PDepNetwork #276 - Flux pairs: C6H11O(3037), CH2CO(107); C6H11O(3037), PC4H9(264); -- equation: CH3CO(104) (+M) <=> CO(108) + R1_44(40) (+M) # Reaction 707 - type: falloff - low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 14.6} - high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 16.9} - Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} - note: |- - Reaction index: Chemkin #707; RMG #371 - Library reaction: CurranPentane - Flux pairs: CH3CO(104), CO(108); CH3CO(104), R1_44(40); -- equation: H_rad(19) + CH3CO(104) <=> H2(23) + CH2CO(107) # Reaction 708 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #708; RMG #372 - Library reaction: CurranPentane - Flux pairs: CH3CO(104), CH2CO(107); H_rad(19), H2(23); -- equation: R1_44(40) + CH3CO(104) <=> P1_44(41) + CH2CO(107) # Reaction 709 - rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #709; RMG #374 - Library reaction: CurranPentane - Flux pairs: CH3CO(104), CH2CO(107); R1_44(40), P1_44(41); -- equation: CH3CO(104) (+M) <=> H_rad(19) + CH2CO(107) (+M) # Reaction 710 - type: falloff - low-P-rate-constant: {A: 1.516e+51, b: -10.27, Ea: 55.39} - high-P-rate-constant: {A: 9.413e+07, b: 1.917, Ea: 44.987} - Troe: {A: 0.6009, T3: 8.1e+09, T1: 668.0, T2: 5.0e+09} - note: |- - Reaction index: Chemkin #710; RMG #394 - Library reaction: CurranPentane - Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CH2CO(107); -- equation: H_rad(19) + CH2CHO(73) <=> H_rad(19) + CH3CO(104) # Reaction 711 - rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #711; RMG #3271 - Library reaction: FFCM1(-) - Flux pairs: CH2CHO(73), CH3CO(104); H_rad(19), H_rad(19); -- equation: OH(18) + CH3CO(104) <=> OH(18) + CO(108) + R1_44(40) # Reaction 712 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #712; RMG #3279 - Library reaction: FFCM1(-) - Flux pairs: CH3CO(104), CO(108); OH(18), OH(18); OH(18), R1_44(40); -- equation: O2(16) + CH3CO(104) <=> hydroperoxyl(17) + CH2CO(107) # Reaction 713 - rate-constant: {A: 2.3e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #713; RMG #3281 - Library reaction: FFCM1(-) - Flux pairs: CH3CO(104), CH2CO(107); O2(16), hydroperoxyl(17); -- equation: H_rad(19) + CH3CO(104) <=> H_rad(19) + CO(108) + R1_44(40) # Reaction 714 - rate-constant: {A: 1.2e+23, b: -2.473, Ea: 19.927} - note: |- - Reaction index: Chemkin #714; RMG #3421 - Library reaction: NOx2018 - Flux pairs: CH3CO(104), CO(108); H_rad(19), H_rad(19); H_rad(19), R1_44(40); -- equation: O2(16) + CH3CO(104) <=> OH(18) + CO(108) + CH2O(86) # Reaction 715 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.1 atm, A: 5.1e+22, b: -3.524, Ea: 3.255} - - {P: 1.0 atm, A: 4.9e+23, b: -3.712, Ea: 5.895} - - {P: 10.0 atm, A: 4.8e+22, b: -3.303, Ea: 8.598} - note: |- - Reaction index: Chemkin #715; RMG #3422 - Library reaction: NOx2018 - Flux pairs: CH3CO(104), CH2O(86); O2(16), OH(18); O2(16), CO(108); -- equation: CH2CHO(73) <=> CH3CO(104) # Reaction 716 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.106, 0.3691, -0.072, 4.557e-03] - - [10.87, 0.5842, -0.08643, -4.991e-03] - - [-0.1572, 0.3153, -0.01045, -0.01292] - - [-0.1278, 0.1184, 0.01956, -6.578e-03] - - [-0.06142, 0.02608, 0.01608, 6.57e-04] - - [-0.02242, -2.674e-03, 5.992e-03, 2.579e-03] - note: |- - Reaction index: Chemkin #716; RMG #18996 - PDep reaction: PDepNetwork #216 - Flux pairs: CH2CHO(73), CH3CO(104); -- equation: C6H11O(2185) <=> CH3CO(104) + C4H8-1(270) # Reaction 717 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.7301, -1.201, -0.2167, 0.02938] - - [9.641, 1.12, -0.2054, -0.01577] - - [-0.2829, 0.5574, -0.01726, -0.03743] - - [-0.112, 0.2576, 0.02229, -0.01545] - - [-0.07135, 0.1116, 0.01801, -1.807e-03] - - [-0.06647, 0.03102, 0.01364, 1.017e-03] - note: |- - Reaction index: Chemkin #717; RMG #19623 - PDep reaction: PDepNetwork #207 - Flux pairs: C6H11O(2185), CH3CO(104); C6H11O(2185), C4H8-1(270); -- equation: CH3CO(104) + 2BF_radical_2(6) <=> CH2CO(107) + 2BF(1) # Reaction 718 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} - note: |- - Reaction index: Chemkin #718; RMG #20106 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: CH3CO(104) + 2BF_radical_1(4) <=> CH2CO(107) + 2BF(1) # Reaction 719 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} - note: |- - Reaction index: Chemkin #719; RMG #20109 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: CH3CO(104) + 2BF_radical_3(8) <=> CH2CO(107) + 2BF(1) # Reaction 720 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.445} - note: |- - Reaction index: Chemkin #720; RMG #20112 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: CH3CO(104) + 2BF_radical_0(2) <=> CH2CO(107) + 2BF(1) # Reaction 721 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} - note: |- - Reaction index: Chemkin #721; RMG #20115 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: CH3CO(104) + C8H11O(10) <=> CH2CO(107) + 2BF(1) # Reaction 722 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} - note: |- - Reaction index: Chemkin #722; RMG #20118 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: CH3CO(104) + C8H11O(12) <=> CH2CO(107) + 2BF(1) # Reaction 723 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} - note: |- - Reaction index: Chemkin #723; RMG #20121 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: CH3CO(104) + C8H11O(14) <=> CH2CO(107) + 2BF(1) # Reaction 724 - rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} - note: |- - Reaction index: Chemkin #724; RMG #20124 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); CH3CO(104), CH2CO(107); - Estimated from node Root_Ext-2R!H-R - Multiplied by reaction path degeneracy 3.0 -- equation: C6H11O(3037) <=> CH3CO(104) + C4H8-1(270) # Reaction 725 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.719, 0.497, -0.1197, 0.01236] - - [6.329, 0.7049, -0.09948, -0.02314] - - [-0.3606, 0.3719, 6.585e-03, -0.03168] - - [-0.214, 0.1713, 0.02946, -0.01307] - - [-0.1046, 0.05497, 0.0282, -1.278e-03] - - [-0.03648, -4.681e-03, 0.02091, 3.182e-03] - note: |- - Reaction index: Chemkin #725; RMG #26168 - PDep reaction: PDepNetwork #276 - Flux pairs: C6H11O(3037), CH3CO(104); C6H11O(3037), C4H8-1(270); -- equation: 2BF_radical_2(6) <=> R1_44(40) + C7H8O(1423) # Reaction 726 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.7072, 0.7537, 0.106, -9.575e-03] - - [10.13, 0.1982, -0.1577, 0.04732] - - [-0.1317, 0.2392, -0.1047, 4.46e-03] - - [-0.1983, 0.1679, -0.04008, -5.836e-03] - - [-0.1149, 0.1049, -7.957e-03, -0.01958] - - [-0.04183, 0.04541, 8.838e-03, -0.01781] - note: |- - Reaction index: Chemkin #726; RMG #7515 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(1423); -- equation: 2BF_radical_0(2) <=> R1_44(40) + C7H8O(1423) # Reaction 727 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.168, -0.6166, -0.197, 0.03095] - - [13.02, 1.079, -0.1069, -3.091e-03] - - [0.3187, 0.5179, -0.0634, -0.04415] - - [-0.1557, 0.2845, 0.01071, -0.02122] - - [-0.1435, 0.1062, 0.03489, -0.01473] - - [-0.07458, 9.543e-03, 0.031, -5.798e-03] - note: |- - Reaction index: Chemkin #727; RMG #7972 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(1423); -- equation: 2BF_radical_1(4) <=> R1_44(40) + C7H8O(1423) # Reaction 728 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.465, 0.1177, -0.143, -4.95e-03] - - [14.53, 0.8731, -0.06884, -0.01617] - - [0.4309, 0.3057, -0.04022, 0.01165] - - [-0.04711, 0.1808, -6.501e-03, -6.902e-03] - - [-0.1433, 0.1126, 0.02626, -0.01986] - - [-0.09335, 0.0283, 0.02798, -0.01074] - note: |- - Reaction index: Chemkin #728; RMG #8113 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(1423); -- equation: 2BF_radical_3(8) <=> R1_44(40) + C7H8O(1423) # Reaction 729 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.278, -0.8518, 0.01975, 2.588e-04] - - [16.75, 0.8568, -0.2957, 0.03068] - - [0.2096, 0.5831, -0.1347, -0.02648] - - [-0.06464, 0.2517, -6.096e-03, -0.02391] - - [-0.0806, 0.08961, 0.02592, -0.01824] - - [-0.06709, 0.03312, 0.01786, -7.832e-03] - note: |- - Reaction index: Chemkin #729; RMG #8366 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(1423); -- equation: C8H11O(10) <=> R1_44(40) + C7H8O(1423) # Reaction 730 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.7601, 0.4412, -0.07498, -0.03788] - - [6.531, 0.5357, -0.07735, 0.06061] - - [0.2578, 0.3305, -0.07448, -3.023e-03] - - [-0.08415, 0.1626, -0.01641, -0.01546] - - [-0.07018, 0.06743, 8.52e-03, -0.02301] - - [-0.05191, 0.02285, 0.02073, -0.01562] - note: |- - Reaction index: Chemkin #730; RMG #8537 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(1423); -- equation: C8H11O(12) <=> R1_44(40) + C7H8O(1423) # Reaction 731 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.09943, -0.2606, -0.2092, -0.04708] - - [7.152, 1.264, -0.04621, 0.02424] - - [0.5108, 0.2036, -0.01357, 0.01304] - - [-0.02043, 0.1384, -0.02799, -5.271e-03] - - [-0.1713, 0.1117, 0.01221, -0.02386] - - [-0.1181, 0.03479, 0.03016, -0.01377] - note: |- - Reaction index: Chemkin #731; RMG #8678 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(1423); -- equation: C8H11O(14) <=> R1_44(40) + C7H8O(1423) # Reaction 732 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6954, -0.7606, 0.03746, 0.01472] - - [6.574, 0.9926, -0.25, 0.02446] - - [0.1337, 0.6483, -0.08294, -0.03089] - - [-0.2141, 0.3103, 4.729e-03, -0.01733] - - [-0.1866, 0.1284, 0.01842, -9.303e-03] - - [-0.1037, 0.03016, 0.01654, -5.932e-03] - note: |- - Reaction index: Chemkin #732; RMG #8816 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(1423); -- equation: C8H11O(1442) <=> R1_44(40) + C7H8O(1423) # Reaction 733 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.528, 0.4878, 0.04505, 0.01789] - - [10.82, 0.3344, -0.1462, 0.01289] - - [-3.47e-04, 0.2591, -0.1008, -2.593e-03] - - [-0.1829, 0.1836, -0.04027, -9.464e-03] - - [-0.1548, 0.1114, -3.514e-03, -0.01692] - - [-0.07521, 0.04717, 0.01182, -0.01443] - note: |- - Reaction index: Chemkin #733; RMG #13933 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(1423); -- equation: C8H11O(1433) <=> R1_44(40) + C7H8O(1423) # Reaction 734 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.6063, 0.06032, -0.184, -0.04596] - - [9.785, 0.5225, -0.0747, 0.02069] - - [-0.0782, 0.3735, -0.05343, 2.572e-03] - - [-0.1283, 0.2448, -0.01012, -6.317e-03] - - [-0.09257, 0.1067, 3.486e-03, -0.01306] - - [-0.05328, 0.0254, 9.746e-03, -0.01178] - note: |- - Reaction index: Chemkin #734; RMG #14158 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(1423); -- equation: C3H6(177) + C5H5O(1326) <=> R1_44(40) + C7H8O(1423) # Reaction 735 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.714, -1.571, -0.08654, -0.01377] - - [13.32, 0.8566, -0.03078, 0.02135] - - [0.6678, 0.2486, -0.0748, 1.448e-03] - - [0.1107, 0.1425, -0.01041, -0.0232] - - [-0.0115, 0.07611, 0.0335, -0.019] - - [-0.03481, 7.466e-03, 0.02879, -6.849e-03] - note: |- - Reaction index: Chemkin #735; RMG #15515 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C7H8O(1423); C3H6(177), R1_44(40); -- equation: CH3CO(104) <=> H_rad(19) + CHCHO(145) # Reaction 736 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.9, 1.06, -0.321, -0.02166] - - [28.47, 0.564, 0.1153, -0.03517] - - [-0.1876, 0.1441, 0.06151, 1.783e-04] - - [-0.1256, 0.02842, 0.02261, 7.731e-03] - - [-0.06075, -2.807e-03, 4.563e-03, 4.928e-03] - - [-0.02349, -7.433e-03, -1.341e-03, 1.716e-03] - note: |- - Reaction index: Chemkin #736; RMG #26291 - PDep reaction: PDepNetwork #278 - Flux pairs: CH3CO(104), H_rad(19); CH3CO(104), CHCHO(145); -- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1422) # Reaction 737 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #737; RMG #26531 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 738 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #738; RMG #6148 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_2(6), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 739 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #739; RMG #6152 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_3(8) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 740 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #740; RMG #6156 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 741 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #741; RMG #6160 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(10) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 742 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #742; RMG #6164 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C8H11O(10), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(12) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 743 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #743; RMG #6168 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C8H11O(12), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(14) + C8H13O(1335) <=> 2BF(1) + 2BF(1) # Reaction 744 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #744; RMG #6172 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C8H11O(14), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + C8H13O(1335) <=> hydroperoxyl(17) + 2BF(1) # Reaction 745 - rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #745; RMG #6939 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: PB8(20) <=> C8H13O(1335) # Reaction 746 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.331, 0.5596, -0.1112, 2.347e-03] - - [10.67, 0.909, -0.1524, -7.544e-03] - - [-0.4908, 0.524, -0.04938, -0.01423] - - [-0.2973, 0.2437, -1.169e-03, -7.372e-03] - - [-0.1713, 0.1121, 4.735e-03, -5.62e-04] - - [-0.1008, 0.05492, 3.055e-03, 8.366e-04] - note: |- - Reaction index: Chemkin #746; RMG #7716 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), C8H13O(1335); -- equation: PB10(22) <=> C8H13O(1335) # Reaction 747 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.356, 0.5637, -0.09419, 0.01196] - - [5.991, 0.9426, -0.1229, 2.294e-03] - - [-0.6012, 0.6195, -0.04433, -0.0116] - - [-0.4008, 0.3269, 2.415e-03, -0.01243] - - [-0.2112, 0.1343, 0.01676, -7.791e-03] - - [-0.09118, 0.03871, 0.01275, -2.928e-03] - note: |- - Reaction index: Chemkin #747; RMG #7773 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), C8H13O(1335); -- equation: PB9(21) <=> C8H13O(1335) # Reaction 748 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.82, -0.3353, -0.1908, 0.02443] - - [11.01, 1.852, -0.1063, -0.03417] - - [-0.2351, 0.6939, -4.897e-03, -0.03699] - - [-0.381, 0.2891, 0.02535, -9.123e-03] - - [-0.2622, 0.1477, 0.02732, 7.301e-03] - - [-0.1481, 0.05432, 0.01247, 6.751e-03] - note: |- - Reaction index: Chemkin #748; RMG #8944 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), C8H13O(1335); -- equation: H_rad(19) + 2BF(1) <=> C8H13O(1335) # Reaction 749 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.83, 0.3379, -0.078, 4.314e-04] - - [0.977, 0.566, -0.116, -6.119e-03] - - [-0.1377, 0.3426, -0.04363, -0.01414] - - [-0.1161, 0.1623, 6.408e-04, -0.01251] - - [-0.06826, 0.06959, 0.01126, -6.442e-03] - - [-0.03719, 0.02843, 9.802e-03, -2.398e-03] - note: |- - Reaction index: Chemkin #749; RMG #12343 - PDep reaction: PDepNetwork #114 - Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); -- equation: H_rad(19) + 2BF(1) <=> C8H13O(1335) # Reaction 750 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.27, -1.308, -0.0949, 0.0144] - - [3.322, 0.8848, -0.03428, -0.01362] - - [0.1632, 0.3896, 0.04342, -0.02018] - - [-0.01485, 0.1076, 0.04578, -7.008e-03] - - [-0.03415, -0.02407, 0.02617, 3.659e-03] - - [-0.0177, -0.05446, 5.63e-03, 6.797e-03] - note: |- - Reaction index: Chemkin #750; RMG #12391 - PDep reaction: PDepNetwork #116 - Flux pairs: H_rad(19), C8H13O(1335); 2BF(1), C8H13O(1335); -- equation: C8H13O(1572) <=> C8H13O(1335) # Reaction 751 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.013, -0.3214, -0.4041, -0.02958] - - [6.743, 2.349, 0.03602, -0.01708] - - [-0.3514, 0.6762, 0.02301, -0.01993] - - [-0.359, 0.2017, 0.02006, -3.113e-03] - - [-0.1929, 0.08523, 0.02253, 8.023e-03] - - [-0.1094, 0.0282, 0.01279, 5.119e-03] - note: |- - Reaction index: Chemkin #751; RMG #13168 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), C8H13O(1335); -- equation: C8H13O(1583) <=> C8H13O(1335) # Reaction 752 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.325, -0.09476, -0.4265, 0.01583] - - [1.548, 1.693, -0.08062, -0.05901] - - [-0.3149, 0.7137, 0.04362, -0.01217] - - [-0.284, 0.2776, 0.04471, -8.149e-04] - - [-0.208, 0.08435, 0.02723, 1.457e-03] - - [-0.1289, 0.01128, 0.01123, 1.812e-03] - note: |- - Reaction index: Chemkin #752; RMG #16006 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), C8H13O(1335); -- equation: NC3H7O2(178) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1) # Reaction 753 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #753; RMG #16595 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); NC3H7O2(178), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C3H6OOH1-3(195) + C8H13O(1335) <=> NC3H7O2H(179) + 2BF(1) # Reaction 754 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #754; RMG #16598 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + C8H13O(1335) <=> H2(23) + 2BF(1) # Reaction 755 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #755; RMG #19004 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C8H12O2(3189) + C8H13O(1335) <=> 2BF(1) + C8H13O2(2841) # Reaction 756 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #756; RMG #19288 - Template reaction: Disproportionation - Flux pairs: C8H12O2(3189), C8H13O2(2841); C8H13O(1335), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: CHCHO(145) + C8H13O(1335) <=> CH2CHO(73) + 2BF(1) # Reaction 757 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #757; RMG #20150 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); CHCHO(145), CH2CHO(73); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C8H13O(1335) <=> H2O2(28) + 2BF(1) # Reaction 758 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #758; RMG #25808 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + C8H13O(1335) <=> P1_44(41) + 2BF(1) # Reaction 759 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #759; RMG #25964 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: PB10(22) <=> PB8(20) # Reaction 760 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.752, -0.6785, -0.2111, 0.01849] - - [9.617, 1.781, -0.1641, -0.01771] - - [-0.4336, 0.7818, 6.84e-03, -0.01963] - - [-0.3891, 0.2894, 0.02514, -5.474e-03] - - [-0.1475, 0.1153, 0.01232, -2.707e-03] - - [-0.06641, 0.04361, 7.106e-03, -2.101e-03] - note: |- - Reaction index: Chemkin #760; RMG #26835 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), PB8(20); -- equation: C8H13O(1583) <=> PB8(20) # Reaction 761 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.08298, -1.096, -0.5549, 7.914e-03] - - [4.38, 2.429, -0.06971, -0.06753] - - [-0.2014, 0.7355, 0.08145, -7.007e-03] - - [-0.238, 0.2127, 0.04332, 5.641e-03] - - [-0.1484, 0.08337, 0.01856, 2.095e-03] - - [-0.1187, 0.02597, 0.01058, 9.045e-04] - note: |- - Reaction index: Chemkin #761; RMG #27030 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), PB8(20); -- equation: PB8(20) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 762 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.59, -0.6756, -0.7693, -0.07082] - - [20.47, 1.281, 0.21, -0.0122] - - [0.06845, 0.4027, 0.1169, -0.01532] - - [-0.1643, 0.1369, 0.05703, 6.039e-03] - - [-0.186, 0.06446, 0.02896, 7.844e-03] - - [-0.1343, 0.01246, 8.918e-03, 4.471e-03] - note: |- - Reaction index: Chemkin #762; RMG #26691 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), CH2CHO(73); PB8(20), C#CCCCC(1348); -- equation: PB8(20) <=> H_rad(19) + C8H12O(1300) # Reaction 763 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-33.36, 1.216, -0.3799, -0.09125] - - [31.35, 0.5224, 0.197, -2.23e-03] - - [-0.8528, 0.02056, 0.0293, 0.02011] - - [-0.4714, -4.163e-04, 7.391e-03, 0.01035] - - [-0.3235, 0.01595, 9.53e-03, 4.71e-03] - - [-0.1759, 0.01005, 6.235e-03, 2.676e-03] - note: |- - Reaction index: Chemkin #763; RMG #26692 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), H_rad(19); PB8(20), C8H12O(1300); -- equation: PB9(21) <=> PB10(22) # Reaction 764 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.15, -1.261, -0.2756, 0.0335] - - [12.31, 2.584, -0.06717, -0.04105] - - [-0.2945, 0.856, 0.02443, -0.04166] - - [-0.4611, 0.3253, 0.04324, -4.819e-03] - - [-0.2237, 0.1316, 0.034, 9.004e-03] - - [-0.08559, 0.03335, 8.441e-03, 2.59e-03] - note: |- - Reaction index: Chemkin #764; RMG #26762 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), PB10(22); -- equation: C8H13O(1583) <=> PB9(21) # Reaction 765 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.195, -1.51, -0.5982, 7.895e-03] - - [6.976, 3.09, 0.02154, -0.08116] - - [-0.1234, 0.7881, 0.07812, -0.01981] - - [-0.3609, 0.2332, 0.07399, 0.01951] - - [-0.2437, 0.08001, 0.04284, 0.01614] - - [-0.1212, 0.01716, 5.132e-03, -1.173e-03] - note: |- - Reaction index: Chemkin #765; RMG #27031 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), PB9(21); -- equation: PB9(21) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 766 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.9, -1.407, -0.8257, -0.03203] - - [18.36, 2.185, 0.2027, -0.08996] - - [-0.07409, 0.5384, 0.2352, -3.214e-03] - - [-0.3432, 0.07413, 0.09183, 0.03449] - - [-0.1952, 0.03675, 0.01352, 8.068e-03] - - [-0.08483, 0.01046, -1.515e-03, -1.418e-03] - note: |- - Reaction index: Chemkin #766; RMG #26764 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), CH2CHO(73); PB9(21), C#CCCCC(1348); -- equation: PB9(21) <=> H_rad(19) + C8H12O(1300) # Reaction 767 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.31, 0.9476, -0.5449, -0.163] - - [26.48, 0.7107, 0.3159, 0.05178] - - [-1.158, 0.09402, 0.07516, 0.04084] - - [-0.553, 0.03858, 0.02606, 0.01418] - - [-0.2928, 0.03613, 0.01711, 4.033e-03] - - [-0.1202, 9.063e-03, 4.391e-03, 9.091e-04] - note: |- - Reaction index: Chemkin #767; RMG #26765 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), H_rad(19); PB9(21), C8H12O(1300); -- equation: C8H13O(1572) <=> PB10(22) # Reaction 768 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.184, -1.13, -0.4606, -0.01898] - - [7.976, 3.053, 0.08078, -0.01894] - - [-0.4791, 0.7839, 0.02914, -0.0325] - - [-0.4654, 0.2132, 0.02982, -1.31e-03] - - [-0.1391, 0.08099, 0.03393, 0.01119] - - [-0.02414, 0.02539, 0.01191, 1.551e-03] - note: |- - Reaction index: Chemkin #768; RMG #26957 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), PB10(22); -- equation: PB10(22) <=> H_rad(19) + C8H12O(1531) # Reaction 769 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-42.4, 1.75, -0.134, -0.04285] - - [37.11, 0.159, 0.06835, 6.274e-03] - - [0.339, -8.235e-03, -1.299e-03, 1.275e-03] - - [-0.08971, -0.01489, -5.959e-03, 5.168e-04] - - [-0.07709, 0.01514, 7.948e-03, 2.599e-03] - - [-5.009e-03, 6.051e-03, 4.507e-03, 2.58e-03] - note: |- - Reaction index: Chemkin #769; RMG #26838 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(1531); -- equation: PB10(22) <=> P3-2(60) + PC4H9(264) # Reaction 770 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.114, -1.964, -0.295, 0.0123] - - [11.25, 2.201, -0.124, -0.03596] - - [-0.29, 0.657, 0.04993, -0.01911] - - [-0.3063, 0.1821, 0.03232, -5.488e-03] - - [-0.03598, 0.07658, 0.01834, -3.353e-03] - - [9.152e-03, 0.02188, 0.01331, -4.652e-04] - note: |- - Reaction index: Chemkin #770; RMG #26839 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), P3-2(60); PB10(22), PC4H9(264); -- equation: PB10(22) <=> hcch(101) + C6H11O(2185) # Reaction 771 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.42, -1.412, -0.5975, -0.03214] - - [17.39, 2.445, 0.1467, -0.04057] - - [-0.1579, 0.4228, 0.09812, -0.02994] - - [-0.4221, 0.09709, 0.1069, 0.01381] - - [-0.08245, 0.04436, 0.02362, 8.052e-03] - - [0.02086, -6.743e-03, -7.255e-03, 1.209e-03] - note: |- - Reaction index: Chemkin #771; RMG #26840 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), hcch(101); PB10(22), C6H11O(2185); -- equation: C8H13O(1583) <=> C8H13O(1572) # Reaction 772 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.821, -1.332, -0.753, -0.03965] - - [7.66, 3.472, 0.1755, -0.05353] - - [-0.3635, 0.6362, 0.07437, -0.01281] - - [-0.4246, 0.1101, 0.07308, 0.0226] - - [-0.1652, 0.0551, 0.05127, 0.01361] - - [-0.06233, 0.01826, 4.689e-03, -5.124e-03] - note: |- - Reaction index: Chemkin #772; RMG #27032 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), C8H13O(1572); -- equation: C8H13O(1572) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 773 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.03, -1.296, -0.8497, -0.04914] - - [13.57, 2.336, 0.2868, -0.08415] - - [-0.3548, 0.4218, 0.2174, 2.167e-03] - - [-0.3053, 0.03938, 0.08179, 0.03405] - - [-0.09596, 0.02382, 9.868e-03, 9.241e-03] - - [-0.04497, 5.026e-03, -3.432e-03, -1.428e-03] - note: |- - Reaction index: Chemkin #773; RMG #26959 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), CH2CHO(73); C8H13O(1572), C#CCCCC(1348); -- equation: C8H13O(1572) <=> H_rad(19) + C8H12O(1300) # Reaction 774 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.63, 0.9853, -0.5259, -0.1577] - - [21.26, 0.7178, 0.3189, 0.05139] - - [-1.406, 0.0841, 0.07063, 0.04011] - - [-0.522, 0.02179, 0.01679, 0.01097] - - [-0.2024, 0.02555, 0.01138, 2.097e-03] - - [-0.09043, 4.657e-03, 2.118e-03, 2.399e-04] - note: |- - Reaction index: Chemkin #774; RMG #26960 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), H_rad(19); C8H13O(1572), C8H12O(1300); -- equation: C8H13O(1583) <=> H_rad(19) + C8H12O(1531) # Reaction 775 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.45, 1.439, -0.2997, -0.09434] - - [29.94, 0.4379, 0.2039, 0.03619] - - [0.237, 0.01625, 0.02265, 0.01791] - - [-0.0141, -0.02067, -7.671e-03, 1.903e-03] - - [-0.08197, 8.61e-03, 3.929e-03, 9.674e-04] - - [-0.04691, 3.031e-03, 2.384e-03, 1.405e-03] - note: |- - Reaction index: Chemkin #775; RMG #27033 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), H_rad(19); C8H13O(1583), C8H12O(1531); -- equation: C8H13O(1583) <=> P3-2(60) + PC4H9(264) # Reaction 776 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.8553, -2.311, -0.6126, -6.999e-03] - - [5.787, 2.648, 0.01584, -0.07236] - - [-0.09144, 0.5482, 0.1184, -4.923e-03] - - [-0.1724, 0.1132, 0.0545, 4.538e-03] - - [-0.05795, 0.04961, 0.02802, 3.654e-03] - - [-0.05452, 9.316e-03, 0.01421, 3.0e-03] - note: |- - Reaction index: Chemkin #776; RMG #27034 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), P3-2(60); C8H13O(1583), PC4H9(264); -- equation: C8H13O(1583) <=> hcch(101) + C6H11O(2185) # Reaction 777 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.353, -1.742, -0.8333, -0.05398] - - [11.35, 2.723, 0.2478, -0.06631] - - [-0.1925, 0.3779, 0.1912, -6.773e-03] - - [-0.3582, 0.0774, 0.1103, 0.02672] - - [-0.09611, 0.02887, 7.695e-03, 0.01116] - - [-0.04169, -1.912e-03, -4.527e-03, -2.189e-04] - note: |- - Reaction index: Chemkin #777; RMG #27035 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), hcch(101); C8H13O(1583), C6H11O(2185); -- equation: C8H13O(1335) <=> H_rad(19) + C8H12O(1531) # Reaction 778 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-44.73, 1.808, -0.1077, -0.0375] - - [40.02, 0.1227, 0.05977, 0.01174] - - [0.5477, -0.0224, -0.01277, -5.111e-03] - - [-7.424e-03, -0.0218, -0.01183, -3.552e-03] - - [-0.1687, 0.01642, 8.815e-03, 2.911e-03] - - [-0.09935, 0.01157, 8.106e-03, 4.373e-03] - note: |- - Reaction index: Chemkin #778; RMG #27335 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1531); -- equation: C8H13O(1335) <=> P3-2(60) + PC4H9(264) # Reaction 779 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.345, -0.938, -0.1938, 1.694e-03] - - [13.19, 1.408, -0.1696, -0.02724] - - [-0.1567, 0.5021, 8.424e-03, -0.01778] - - [-0.2058, 0.1305, 0.02574, -1.168e-03] - - [-0.0733, 0.06629, 0.01156, -3.047e-04] - - [-0.0444, 0.04208, 0.01056, -1.57e-03] - note: |- - Reaction index: Chemkin #779; RMG #27336 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), P3-2(60); C8H13O(1335), PC4H9(264); -- equation: C8H13O(1335) <=> hcch(101) + C6H11O(2185) # Reaction 780 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.47, -0.7857, -0.5807, -0.04157] - - [20.07, 1.885, 0.1729, -0.03572] - - [0.08435, 0.3336, 0.0648, -0.01651] - - [-0.3226, 0.07253, 0.08111, 8.668e-03] - - [-0.1822, 0.06104, 0.03356, 7.616e-03] - - [-0.07562, 0.01843, 1.055e-03, 1.339e-03] - note: |- - Reaction index: Chemkin #780; RMG #27337 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), hcch(101); C8H13O(1335), C6H11O(2185); -- equation: C8H13O(1335) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 781 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.45, -0.3544, -0.6349, -0.04152] - - [19.34, 1.162, 0.14, -0.03333] - - [-0.1768, 0.4288, 0.1297, -0.01522] - - [-0.2196, 0.1576, 0.0672, 6.126e-03] - - [-0.1952, 0.05019, 0.02453, 6.82e-03] - - [-0.1149, -1.746e-03, 4.032e-03, 3.717e-03] - note: |- - Reaction index: Chemkin #781; RMG #27338 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), CH2CHO(73); C8H13O(1335), C#CCCCC(1348); -- equation: C8H13O(1335) <=> H_rad(19) + C8H12O(1300) # Reaction 782 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.15, 1.236, -0.3684, -0.08696] - - [30.35, 0.5511, 0.2135, 3.931e-03] - - [-1.011, 0.03419, 0.03695, 0.0228] - - [-0.4735, 9.511e-04, 7.918e-03, 0.01028] - - [-0.2975, 0.01067, 6.306e-03, 3.295e-03] - - [-0.1465, 3.74e-03, 2.585e-03, 1.266e-03] - note: |- - Reaction index: Chemkin #782; RMG #27339 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), H_rad(19); C8H13O(1335), C8H12O(1300); -- equation: C7H8O(4707) <=> C7H8O(1423) # Reaction 783 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.001, 0.883, -0.1725, 2.807e-03] - - [2.786, 0.9286, -0.04526, -0.04528] - - [-0.3133, 0.2284, 0.06354, -8.469e-03] - - [-0.1435, 0.04466, 0.02796, 0.01269] - - [-0.1023, 0.03715, 3.432e-03, 7.523e-03] - - [-0.07211, 0.02782, 2.544e-04, 2.715e-03] - note: |- - Reaction index: Chemkin #783; RMG #27639 - PDep reaction: PDepNetwork #291 - Flux pairs: C7H8O(4707), C7H8O(1423); -- equation: C7H8O(4800) <=> C7H8O(1423) # Reaction 784 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.512, 1.92, -0.2112, -0.05047] - - [-0.7229, 0.6053, 0.02964, 0.02886] - - [-0.4904, 0.2278, -0.04436, 8.427e-03] - - [-0.2857, 0.1448, -1.175e-03, -2.827e-03] - - [-0.1631, 0.07512, 0.02119, 7.673e-04] - - [-0.09899, 0.02549, 0.01459, 1.852e-03] - note: |- - Reaction index: Chemkin #784; RMG #28056 - PDep reaction: PDepNetwork #292 - Flux pairs: C7H8O(4800), C7H8O(1423); -- equation: C7H8O(4800) <=> C7H8O(4707) # Reaction 785 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.732, 3.087, 0.04205, -0.07548] - - [-0.765, 0.04181, 0.0591, 0.0922] - - [-0.3378, 0.2076, -0.1075, 0.01533] - - [-0.2798, 0.1962, -0.02438, -0.02222] - - [-0.1818, 0.08313, 0.01915, -8.535e-03] - - [-0.08394, 0.01686, 0.01115, 1.364e-03] - note: |- - Reaction index: Chemkin #785; RMG #27969 - PDep reaction: PDepNetwork #292 - Flux pairs: C7H8O(4800), C7H8O(4707); -- equation: C7H8O(4797) <=> C7H8O(1423) # Reaction 786 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.824, 1.787, -0.2184, -0.05551] - - [0.4213, 0.4868, 0.0529, 0.02247] - - [-0.4596, 0.1832, -0.03012, 0.01397] - - [-0.2819, 0.1382, -0.01005, 1.692e-03] - - [-0.1485, 0.08977, 9.325e-03, 1.436e-03] - - [-0.06924, 0.03874, 9.667e-03, 1.199e-03] - note: |- - Reaction index: Chemkin #786; RMG #28378 - PDep reaction: PDepNetwork #293 - Flux pairs: C7H8O(4797), C7H8O(1423); -- equation: C7H8O(4797) <=> C7H8O(4707) # Reaction 787 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.091, 3.037, 0.02789, -0.08819] - - [0.3268, -0.07511, 0.1071, 0.08045] - - [-0.3636, 0.1, -0.07823, 0.03635] - - [-0.3046, 0.1573, -0.03619, -4.504e-03] - - [-0.1884, 0.08992, 4.421e-03, -5.471e-03] - - [-0.07043, 0.02761, 7.357e-03, -6.562e-04] - note: |- - Reaction index: Chemkin #787; RMG #28322 - PDep reaction: PDepNetwork #293 - Flux pairs: C7H8O(4797), C7H8O(4707); -- equation: C7H8O(4800) <=> C7H8O(4797) # Reaction 788 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.53, 3.434, 0.08739, -0.02784] - - [1.148, -0.1836, -0.06306, 0.037] - - [0.1103, 0.4438, -0.09938, 0.01201] - - [-0.367, 0.2069, 0.01767, -0.03376] - - [-0.1452, 2.577e-03, 0.02776, -9.655e-03] - - [8.775e-03, 1.088e-03, 3.764e-03, 7.513e-03] - note: |- - Reaction index: Chemkin #788; RMG #27971 - PDep reaction: PDepNetwork #292 - Flux pairs: C7H8O(4800), C7H8O(4797); -- equation: O2(16) + C7H8O(4707) <=> O2(16) + C7H8O(4800) # Reaction 789 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.34, -2.013e-06, -1.404e-06, -7.928e-07] - - [29.65, 1.347e-06, 9.402e-07, 5.308e-07] - - [0.1434, -3.712e-08, -2.59e-08, -1.462e-08] - - [0.03866, 4.203e-09, 2.933e-09, 1.656e-09] - - [0.0148, 4.147e-09, 2.894e-09, 1.634e-09] - - [6.228e-03, 8.034e-10, 5.606e-10, 3.165e-10] - note: |- - Reaction index: Chemkin #789; RMG #28503 - PDep reaction: PDepNetwork #301 - Flux pairs: C7H8O(4707), C7H8O(4800); O2(16), O2(16); -- equation: O2(16) + C7H8O(4707) <=> O2(16) + C7H8O(4797) # Reaction 790 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.4, -2.013e-06, -1.404e-06, -7.928e-07] - - [32.63, 1.347e-06, 9.401e-07, 5.307e-07] - - [0.503, -3.715e-08, -2.592e-08, -1.463e-08] - - [0.07935, 4.207e-09, 2.936e-09, 1.657e-09] - - [0.01543, 4.151e-09, 2.896e-09, 1.635e-09] - - [5.22e-03, 8.043e-10, 5.612e-10, 3.168e-10] - note: |- - Reaction index: Chemkin #790; RMG #28504 - PDep reaction: PDepNetwork #301 - Flux pairs: C7H8O(4707), C7H8O(4797); O2(16), O2(16); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(4572) # Reaction 791 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.89, 0.8462, -0.2112, 0.01412] - - [-0.3414, 0.7379, -0.01875, -0.06514] - - [-0.235, 0.1838, 0.06063, -0.01656] - - [-0.1637, 4.385e-03, 0.03168, 0.01049] - - [-0.08381, -0.01457, 6.045e-03, 9.313e-03] - - [-0.0348, -2.76e-03, -4.432e-04, 2.625e-03] - note: |- - Reaction index: Chemkin #791; RMG #26006 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(4572); C5H5O(1326), C6H8O(4572); -- equation: O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 792 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.161} - note: |- - Reaction index: Chemkin #792; RMG #7105 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 793 - rate-constant: {A: 4.338e+13, b: 0.0, Ea: 17.376} - note: |- - Reaction index: Chemkin #793; RMG #7114 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(1374) # Reaction 794 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.204, 0.6917, -0.2234, 0.03825] - - [11.0, 0.5122, -0.01736, -0.0494] - - [-0.2555, 0.3235, 0.01459, -0.03162] - - [-0.1982, 0.1723, 0.0257, -0.01511] - - [-0.09513, 0.04777, 0.03019, -2.328e-03] - - [-0.03404, -6.128e-03, 0.02069, 4.479e-03] - note: |- - Reaction index: Chemkin #794; RMG #7450 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1374); -- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(1374) # Reaction 795 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.349, 1.128, -0.261, 5.543e-05] - - [11.17, 0.6067, 0.08058, -0.05986] - - [-0.121, 0.09821, 0.07716, 0.01131] - - [-0.1248, 0.05421, 0.02755, 0.01027] - - [-0.09886, 0.04072, 0.01447, 2.485e-03] - - [-0.04443, 5.054e-03, 7.338e-03, 3.576e-03] - note: |- - Reaction index: Chemkin #795; RMG #7482 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1374); -- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(1374) # Reaction 796 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.282, -0.1151, -0.1965, 0.02357] - - [14.39, 0.9346, -0.05763, -8.199e-03] - - [0.3143, 0.4174, -0.0679, -0.04002] - - [-0.1498, 0.2287, 0.01204, -0.02499] - - [-0.1276, 0.09648, 0.04748, -0.01034] - - [-0.05634, 7.72e-03, 0.03568, -2.128e-04] - note: |- - Reaction index: Chemkin #796; RMG #8225 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1374); -- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(1374) # Reaction 797 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.07, -1.477, -0.3047, 0.02347] - - [20.35, 1.711, -0.1886, -0.02977] - - [0.4728, 0.6843, -0.03951, -0.06759] - - [0.01321, 0.2103, 0.06618, -0.02743] - - [-0.06197, 0.04284, 0.05827, 3.381e-03] - - [-0.08424, 5.45e-03, 0.02221, 6.349e-03] - note: |- - Reaction index: Chemkin #797; RMG #8388 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1374); -- equation: C8H11O(10) <=> H_rad(19) + C8H10O(1374) # Reaction 798 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.481, 0.6747, -0.4505, -0.03254] - - [6.318, 0.641, 0.1467, -0.02673] - - [0.0239, 0.3039, 0.08506, -0.01306] - - [-0.1161, 0.1316, 0.04104, -3.697e-03] - - [-0.07693, 0.01195, 0.01772, 4.826e-03] - - [-0.05226, -0.01492, 9.043e-03, 7.037e-03] - note: |- - Reaction index: Chemkin #798; RMG #8486 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1374); -- equation: C8H11O(12) <=> H_rad(19) + C8H10O(1374) # Reaction 799 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6183, 0.1312, -0.6282, -0.05328] - - [6.878, 1.161, 0.2497, -0.05214] - - [0.3014, 0.2173, 0.1027, 6.768e-03] - - [-0.07475, 0.1205, 0.03218, -1.492e-03] - - [-0.1805, 0.04438, 0.02642, 3.649e-03] - - [-0.1186, -4.484e-03, 0.01653, 9.311e-03] - note: |- - Reaction index: Chemkin #799; RMG #8626 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1374); -- equation: C8H11O(14) <=> H_rad(19) + C8H10O(1374) # Reaction 800 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.671, -0.01318, -0.3464, -0.03046] - - [8.026, 1.173, -1.686e-03, -0.03014] - - [0.4315, 0.353, 0.0323, -0.01828] - - [-0.06746, 0.198, 0.07698, -0.02084] - - [-0.1383, 0.07935, 0.06911, 9.259e-03] - - [-0.1027, -0.02016, 0.02332, 0.01934] - note: |- - Reaction index: Chemkin #800; RMG #8764 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1374); -- equation: O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 801 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.173, -1.682, -0.09794, 5.381e-03] - - [2.999, 0.539, -0.1537, 1.267e-03] - - [0.2315, 0.324, -0.06491, -0.01533] - - [-0.1571, 0.1308, 3.432e-03, -0.021] - - [-0.02735, 0.03396, 0.02365, -0.01369] - - [0.04638, 0.01279, 0.01471, -4.085e-03] - note: |- - Reaction index: Chemkin #801; RMG #8952 - PDep reaction: PDepNetwork #41 - Flux pairs: 2BF_radical_0(2), C8H10O(1374); O2(16), hydroperoxyl(17); -- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1374) # Reaction 802 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.448, -1.541, -0.1082, -1.856e-03] - - [2.484, 0.7304, -0.1468, -0.01506] - - [0.1317, 0.3523, -0.0224, -0.02667] - - [-0.1528, 0.07862, 0.04089, -0.01832] - - [-0.01164, -5.494e-03, 0.03356, -2.783e-03] - - [0.04777, 5.391e-03, 9.782e-03, 3.548e-03] - note: |- - Reaction index: Chemkin #802; RMG #8962 - PDep reaction: PDepNetwork #42 - Flux pairs: 2BF_radical_1(4), C8H10O(1374); O2(16), hydroperoxyl(17); -- equation: hydroperoxyl(17) + C8H10O(1374) <=> 2BF_peroxyl_1(5) # Reaction 803 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.52, 0.2961, -0.07502, -2.884e-04] - - [2.57, 0.5234, -0.1244, -4.562e-03] - - [-4.487e-03, 0.3589, -0.06611, -0.01199] - - [-0.1032, 0.1867, -0.01236, -0.01497] - - [-0.06241, 0.07113, 0.01399, -0.01124] - - [-0.02915, 0.02017, 0.01614, -4.975e-03] - note: |- - Reaction index: Chemkin #803; RMG #36180 - PDep reaction: PDepNetwork #381 - Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1374), 2BF_peroxyl_1(5); -- equation: hydroperoxyl(17) + C8H10O(1374) <=> 2BF_peroxyl_0(3) # Reaction 804 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.462, 0.2118, -0.06974, 5.381e-03] - - [4.095, 0.3835, -0.1216, 6.619e-03] - - [0.02419, 0.2838, -0.07872, -2.46e-03] - - [-0.06558, 0.1708, -0.03357, -9.764e-03] - - [-0.04973, 0.08351, -3.854e-03, -0.01131] - - [-0.02725, 0.03443, 7.361e-03, -8.24e-03] - note: |- - Reaction index: Chemkin #804; RMG #36190 - PDep reaction: PDepNetwork #382 - Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(1374), 2BF_peroxyl_0(3); -- equation: C8H11O(1442) <=> H_rad(19) + C8H10O(1374) # Reaction 805 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.17, -0.3881, -0.2795, 0.03842] - - [15.1, 1.083, -0.02896, -0.03464] - - [0.4636, 0.4455, -0.05947, -0.04286] - - [-0.1299, 0.2486, 0.01327, -0.02821] - - [-0.1689, 0.1022, 0.05179, -7.627e-03] - - [-0.09108, 7.584e-03, 0.03863, 2.832e-03] - note: |- - Reaction index: Chemkin #805; RMG #13957 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1374); -- equation: C8H11O(1433) <=> H_rad(19) + C8H10O(1374) # Reaction 806 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.043, -0.6955, -0.4631, -0.02634] - - [13.99, 1.216, 0.03177, -0.02121] - - [0.3263, 0.5166, -0.01894, -0.03352] - - [-0.09497, 0.2918, 0.04072, -0.02217] - - [-0.1071, 0.09497, 0.05427, -4.284e-03] - - [-0.06662, -0.01144, 0.03216, 3.872e-03] - note: |- - Reaction index: Chemkin #806; RMG #14180 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1374); -- equation: C3H6(177) + C5H5O(1326) <=> H_rad(19) + C8H10O(1374) # Reaction 807 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.936, -0.5715, -0.2155, -0.0228] - - [10.11, 0.5708, 0.1614, -0.02173] - - [0.2471, -0.0129, 0.04536, 0.03361] - - [0.07476, -4.204e-03, -1.112e-03, 6.556e-03] - - [0.03137, 0.01589, 4.163e-03, -9.769e-04] - - [3.171e-03, -2.164e-03, 1.193e-03, 1.206e-03] - note: |- - Reaction index: Chemkin #807; RMG #15469 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C8H10O(1374); C3H6(177), H_rad(19); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1374) # Reaction 808 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.15, -0.1209, -0.4859, -0.07601] - - [16.29, 1.138, 0.09685, -2.896e-03] - - [-0.3586, 0.3173, 0.0798, -0.01071] - - [-0.2939, 0.1096, 0.06376, 5.577e-03] - - [-0.1847, 0.05711, 0.02128, 9.093e-03] - - [-0.117, 0.02878, 2.109e-04, 2.418e-03] - note: |- - Reaction index: Chemkin #808; RMG #23769 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(1374); C6H6O(1445), C8H10O(1374); -- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1) # Reaction 809 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #809; RMG #29530 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1374) + 2BF(1) # Reaction 810 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #810; RMG #29534 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1) # Reaction 811 - duplicate: true - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #811; RMG #29536 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1) # Reaction 812 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #812; RMG #29540 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1) # Reaction 813 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.124} - note: |- - Reaction index: Chemkin #813; RMG #29542 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1374) + 2BF(1) # Reaction 814 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #814; RMG #29546 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_0(2) + 2BF_radical_0(2) <=> C8H10O(1374) + 2BF(1) # Reaction 815 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #815; RMG #29548 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1374) + 2BF(1) # Reaction 816 - duplicate: true - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #816; RMG #29552 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_0(2) + C8H11O(10) <=> C8H10O(1374) + 2BF(1) # Reaction 817 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #817; RMG #29554 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1374) + 2BF(1) # Reaction 818 - rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 1.493} - note: |- - Reaction index: Chemkin #818; RMG #29558 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_0(2) + C8H11O(12) <=> C8H10O(1374) + 2BF(1) # Reaction 819 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #819; RMG #29560 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1374) + 2BF(1) # Reaction 820 - rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 1.481} - note: |- - Reaction index: Chemkin #820; RMG #29564 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_0(2) + C8H11O(14) <=> C8H10O(1374) + 2BF(1) # Reaction 821 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #821; RMG #29566 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1374) + 2BF(1) # Reaction 822 - rate-constant: {A: 1.225854e+27, b: -4.376, Ea: 1.523} - note: |- - Reaction index: Chemkin #822; RMG #29570 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(4207) # Reaction 823 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.73, 0.5354, -0.2422, -0.05074] - - [16.7, 0.7176, -0.03575, 0.01468] - - [-0.1115, 0.3596, 0.05175, -0.04325] - - [-0.3005, 0.1624, 0.07792, -4.236e-03] - - [-0.1887, 0.04223, 0.02336, 0.01387] - - [-0.06333, -3.979e-03, -8.199e-03, 5.44e-03] - note: |- - Reaction index: Chemkin #823; RMG #23728 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(4207); C6H6O(1445), C8H10O(4207); -- equation: C8H10O(4207) <=> C8H10O(1374) # Reaction 824 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.988, 0.8582, -0.1638, 1.919e-03] - - [2.683, 0.9868, -0.06382, -0.04214] - - [-0.4263, 0.2856, 0.06529, -0.01372] - - [-0.2304, 0.07426, 0.03566, 0.01067] - - [-0.1592, 0.04816, 6.671e-03, 7.965e-03] - - [-0.1067, 0.02949, 7.461e-04, 2.962e-03] - note: |- - Reaction index: Chemkin #824; RMG #29688 - PDep reaction: PDepNetwork #303 - Flux pairs: C8H10O(4207), C8H10O(1374); -- equation: C8H10O(5215) <=> C8H10O(1374) # Reaction 825 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.343, 1.866, -0.217, -0.05269] - - [-0.9543, 0.6924, 0.07778, 0.01646] - - [-0.7102, 0.2642, -0.01385, 0.01067] - - [-0.4385, 0.178, 0.01137, -5.237e-03] - - [-0.2613, 0.09302, 0.02405, -1.755e-03] - - [-0.1566, 0.02682, 0.01139, 1.223e-03] - note: |- - Reaction index: Chemkin #825; RMG #30536 - PDep reaction: PDepNetwork #305 - Flux pairs: C8H10O(5215), C8H10O(1374); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5215) # Reaction 826 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.49, 0.6847, -0.2557, -0.05322] - - [17.25, 0.8446, -0.01119, -2.207e-03] - - [-0.02635, 0.3109, 0.09162, -0.03495] - - [-0.1334, 0.07194, 0.08201, 0.01493] - - [-0.04239, -0.01756, 9.908e-03, 0.02135] - - [-9.069e-03, -0.02854, -0.01531, 4.366e-03] - note: |- - Reaction index: Chemkin #826; RMG #29612 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(5215); C6H6O(1445), C8H10O(5215); -- equation: C8H10O(5215) <=> C8H10O(4207) # Reaction 827 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.92, 3.003, 3.572e-03, -0.07504] - - [-0.7625, 0.1003, 0.06602, 0.07499] - - [-0.4315, 0.3215, -0.1032, 3.458e-03] - - [-0.3968, 0.3261, -0.01668, -0.03904] - - [-0.2361, 0.1443, 0.02593, -0.01386] - - [-0.07788, 0.01804, 5.104e-03, 6.706e-03] - note: |- - Reaction index: Chemkin #827; RMG #30402 - PDep reaction: PDepNetwork #305 - Flux pairs: C8H10O(5215), C8H10O(4207); -- equation: C8H10O(5230) <=> C8H10O(1374) # Reaction 828 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.802, 1.712, -0.2355, -0.05371] - - [0.1619, 0.5755, 0.08928, 8.797e-03] - - [-0.6349, 0.2222, 2.311e-03, 0.01626] - - [-0.393, 0.1606, 5.736e-03, 4.543e-04] - - [-0.2151, 0.09618, 0.01426, -9.92e-04] - - [-0.1116, 0.03495, 8.944e-03, 1.007e-04] - note: |- - Reaction index: Chemkin #828; RMG #31338 - PDep reaction: PDepNetwork #372 - Flux pairs: C8H10O(5230), C8H10O(1374); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5230) # Reaction 829 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.95, 0.6283, -0.2503, -0.05242] - - [18.1, 0.8049, -0.02275, 4.14e-03] - - [0.06518, 0.3389, 0.07629, -0.03985] - - [-0.2566, 0.1092, 0.08305, 6.754e-03] - - [-0.08962, 2.6e-03, 0.01669, 0.01916] - - [8.765e-03, -0.02382, -0.01269, 5.602e-03] - note: |- - Reaction index: Chemkin #829; RMG #29608 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(5230); C6H6O(1445), C8H10O(5230); -- equation: C8H10O(5230) <=> C8H10O(4207) # Reaction 830 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.383, 2.955, -0.01815, -0.08303] - - [0.2061, -0.03398, 0.1265, 0.06249] - - [-0.4765, 0.187, -0.06342, 0.02812] - - [-0.4167, 0.2819, -0.03107, -0.02306] - - [-0.2388, 0.167, 0.01288, -0.02104] - - [-0.07204, 0.05031, 0.01145, -4.482e-03] - note: |- - Reaction index: Chemkin #830; RMG #31186 - PDep reaction: PDepNetwork #372 - Flux pairs: C8H10O(5230), C8H10O(4207); -- equation: C8H10O(5316) <=> C8H10O(1374) # Reaction 831 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.421, 1.666, -0.2432, -0.05321] - - [0.6577, 0.5547, 0.09258, 6.04e-03] - - [-0.5814, 0.2169, 8.968e-03, 0.01713] - - [-0.3549, 0.1587, 6.583e-03, 1.612e-03] - - [-0.2332, 0.09457, 0.01156, -5.461e-04] - - [-0.1382, 0.03463, 7.012e-03, 1.978e-04] - note: |- - Reaction index: Chemkin #831; RMG #31549 - PDep reaction: PDepNetwork #373 - Flux pairs: C8H10O(5316), C8H10O(1374); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5316) # Reaction 832 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.34, 0.615, -0.249, -0.05226] - - [18.14, 0.7946, -0.02501, 5.7e-03] - - [0.2119, 0.3444, 0.07262, -0.04068] - - [-0.248, 0.1177, 0.08284, 4.946e-03] - - [-0.1395, 7.773e-03, 0.01806, 0.01852] - - [-0.02614, -0.02202, -0.01202, 5.766e-03] - note: |- - Reaction index: Chemkin #832; RMG #29971 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(5316); C6H6O(1445), C8H10O(5316); -- equation: C8H10O(5316) <=> C8H10O(4207) # Reaction 833 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.018, 2.945, -0.03109, -0.08442] - - [0.6688, -0.06045, 0.1438, 0.05639] - - [-0.4473, 0.1479, -0.04879, 0.03517] - - [-0.3903, 0.2608, -0.03141, -0.01613] - - [-0.2628, 0.1655, 7.826e-03, -0.02058] - - [-0.1037, 0.05527, 0.01042, -7.088e-03] - note: |- - Reaction index: Chemkin #833; RMG #31548 - PDep reaction: PDepNetwork #373 - Flux pairs: C8H10O(5316), C8H10O(4207); -- equation: C8H10O(5215) <=> C8H10O(5230) # Reaction 834 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.732, 3.482, 0.05328, -0.01745] - - [0.9447, -0.3075, -0.0469, 7.828e-03] - - [0.2009, 0.52, -0.1155, 1.155e-03] - - [-0.3895, 0.3912, 0.02208, -0.03655] - - [-0.1836, -1.526e-03, 0.05584, -8.426e-03] - - [0.04433, -0.08252, -0.01164, 0.02117] - note: |- - Reaction index: Chemkin #834; RMG #30404 - PDep reaction: PDepNetwork #305 - Flux pairs: C8H10O(5215), C8H10O(5230); -- equation: C8H10O(5215) <=> C8H10O(5316) # Reaction 835 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.822, 3.525, 0.04478, -0.01371] - - [0.4349, -0.3567, -0.026, 1.877e-03] - - [0.4085, 0.4425, -0.1128, 2.319e-03] - - [-0.318, 0.4447, -3.34e-03, -0.03075] - - [-0.2597, 0.04743, 0.06281, -0.01551] - - [-0.01416, -0.1028, 2.876e-03, 0.01984] - note: |- - Reaction index: Chemkin #835; RMG #30406 - PDep reaction: PDepNetwork #305 - Flux pairs: C8H10O(5215), C8H10O(5316); -- equation: C8H10O(5230) <=> C8H10O(5316) # Reaction 836 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.561, 3.676, 0.03082, -0.01079] - - [0.9041, -0.4083, 0.02034, -8.417e-03] - - [0.05018, 0.05654, -0.0549, 2.249e-03] - - [-0.1436, 0.343, -0.06532, -6.323e-03] - - [-0.1442, 0.2962, -9.275e-03, -0.01754] - - [-0.06375, 0.08286, 0.03665, -9.398e-03] - note: |- - Reaction index: Chemkin #836; RMG #31183 - PDep reaction: PDepNetwork #372 - Flux pairs: C8H10O(5230), C8H10O(5316); -- equation: PB8(20) <=> C8H13O(2200) # Reaction 837 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.792, -0.5268, -0.314, 0.02065] - - [12.42, 1.706, -0.1816, -0.04989] - - [-0.5439, 0.6128, 0.01232, -0.01975] - - [-0.3779, 0.2349, 0.0115, 1.226e-03] - - [-0.184, 0.1458, 4.212e-03, -1.398e-03] - - [-0.1166, 0.07589, 0.01176, -1.954e-03] - note: |- - Reaction index: Chemkin #837; RMG #12990 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), C8H13O(2200); -- equation: PB9(21) <=> C8H13O(2200) # Reaction 838 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.091, -0.1607, -0.1812, 0.05415] - - [12.81, 3.048, -0.1345, -0.1265] - - [-0.3261, 0.2795, -0.1447, -1.718e-03] - - [-0.562, 0.08726, 0.1286, 0.05115] - - [-0.3488, 0.1044, 0.08127, -0.0288] - - [-0.1826, 0.02736, 3.285e-03, -0.01518] - note: |- - Reaction index: Chemkin #838; RMG #13017 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), C8H13O(2200); -- equation: H_rad(19) + 2BF(1) <=> C8H13O(2200) # Reaction 839 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.599, -0.8727, -0.2621, 0.01631] - - [2.93, 1.347, -0.1584, -0.05061] - - [-0.3076, 0.5191, 0.02642, -0.02855] - - [-0.2594, 0.203, 0.03712, -6.086e-03] - - [-0.103, 0.1112, 0.02437, -4.426e-03] - - [-0.05524, 0.04517, 0.02097, -2.197e-03] - note: |- - Reaction index: Chemkin #839; RMG #13044 - PDep reaction: PDepNetwork #114 - Flux pairs: H_rad(19), C8H13O(2200); 2BF(1), C8H13O(2200); -- equation: C8H13O(1572) <=> C8H13O(2200) # Reaction 840 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.713, 0.3217, -0.111, 0.1067] - - [8.245, 2.873, -0.259, -0.2103] - - [-0.4807, 0.1997, -0.02475, 0.06027] - - [-0.4566, 0.1289, 0.1617, 8.708e-03] - - [-0.2356, 0.07723, 0.04592, -0.03194] - - [-0.1066, 0.02396, -1.991e-03, 2.835e-03] - note: |- - Reaction index: Chemkin #840; RMG #13075 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), C8H13O(2200); -- equation: PB10(22) <=> C8H13O(2200) # Reaction 841 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.3233, -0.591, -0.2805, 0.03533] - - [8.43, 1.744, -0.1647, -0.03485] - - [-0.8083, 0.7961, 0.01806, -0.03185] - - [-0.5247, 0.3465, 0.03083, -0.01039] - - [-0.197, 0.149, 0.01715, -4.667e-03] - - [-0.0673, 0.04631, 0.01116, -2.45e-03] - note: |- - Reaction index: Chemkin #841; RMG #26846 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), C8H13O(2200); -- equation: C8H13O(1583) <=> C8H13O(2200) # Reaction 842 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.338, -1.049, -0.6205, 0.02276] - - [3.127, 2.351, -0.06439, -0.08341] - - [-0.6064, 0.7755, 0.09885, -0.01604] - - [-0.4071, 0.278, 0.05647, 4.186e-03] - - [-0.2051, 0.1126, 0.02403, 1.015e-03] - - [-0.116, 0.02662, 0.01231, -1.916e-04] - note: |- - Reaction index: Chemkin #842; RMG #27041 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), C8H13O(2200); -- equation: C8H13O(1335) <=> C8H13O(2200) # Reaction 843 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.5695, 0.6391, -0.1746, 0.02004] - - [10.15, 0.9068, -0.1694, -0.01857] - - [-0.8081, 0.519, -0.0468, -0.0248] - - [-0.4132, 0.282, -5.079e-03, -0.01267] - - [-0.225, 0.1542, 4.209e-03, -5.288e-03] - - [-0.1178, 0.07163, 9.551e-03, -2.703e-03] - note: |- - Reaction index: Chemkin #843; RMG #27248 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), C8H13O(2200); -- equation: C8H13O(2200) <=> hcch(101) + C6H11O(2185) # Reaction 844 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.15, -1.334, -0.4634, 0.07012] - - [19.06, 2.282, 0.1151, -0.09179] - - [-0.1512, 0.8687, 0.1569, -0.03943] - - [-0.3238, 0.1269, 0.06442, -7.107e-03] - - [-0.1948, -0.05388, 0.01308, 9.135e-03] - - [-0.04471, -0.04376, -8.508e-04, 0.01106] - note: |- - Reaction index: Chemkin #844; RMG #32959 - PDep reaction: PDepNetwork #374 - Flux pairs: C8H13O(2200), hcch(101); C8H13O(2200), C6H11O(2185); -- equation: C8H13O(2200) <=> H_rad(19) + C8H12O(1531) # Reaction 845 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-46.5, 1.825, -0.1054, -0.04466] - - [40.16, -0.01537, -0.01395, -0.01009] - - [0.05751, -2.405e-03, -3.816e-03, -3.519e-03] - - [-0.2443, 0.02148, 0.01393, 6.596e-03] - - [-0.2354, 0.03233, 0.02054, 9.408e-03] - - [-0.1082, 0.01854, 0.01097, 4.49e-03] - note: |- - Reaction index: Chemkin #845; RMG #32961 - PDep reaction: PDepNetwork #374 - Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1531); -- equation: C8H13O(2200) <=> P3-2(60) + PC4H9(264) # Reaction 846 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.08, -1.814, -0.4041, 9.469e-03] - - [15.11, 2.035, -0.1099, -0.06888] - - [-0.4335, 0.4729, 0.05311, -8.757e-03] - - [-0.3127, 0.1417, 0.02045, 1.55e-03] - - [-0.1013, 0.1168, 0.01861, -4.366e-03] - - [-0.06189, 0.05759, 0.02202, -1.248e-03] - note: |- - Reaction index: Chemkin #846; RMG #32962 - PDep reaction: PDepNetwork #374 - Flux pairs: C8H13O(2200), P3-2(60); C8H13O(2200), PC4H9(264); -- equation: C8H13O(2200) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 847 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.77, -1.149, -0.8109, -0.04199] - - [19.88, 1.667, 0.1959, -0.05877] - - [-0.4783, 0.4846, 0.1457, -0.01002] - - [-0.3421, 0.17, 0.07623, 7.22e-03] - - [-0.2094, 0.08288, 0.03071, 5.081e-03] - - [-0.1095, 0.01323, 7.478e-03, 3.226e-03] - note: |- - Reaction index: Chemkin #847; RMG #32963 - PDep reaction: PDepNetwork #374 - Flux pairs: C8H13O(2200), CH2CHO(73); C8H13O(2200), C#CCCCC(1348); -- equation: C8H13O(2200) <=> H_rad(19) + C8H12O(1300) # Reaction 848 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.89, 1.23, -0.3901, -0.1116] - - [30.49, 0.3733, 0.1369, -2.93e-03] - - [-1.482, 0.07514, 0.0532, 0.02417] - - [-0.6641, 0.04781, 0.03349, 0.0179] - - [-0.3468, 0.03726, 0.0219, 8.894e-03] - - [-0.1465, 0.01279, 5.579e-03, 8.122e-04] - note: |- - Reaction index: Chemkin #848; RMG #32964 - PDep reaction: PDepNetwork #374 - Flux pairs: C8H13O(2200), H_rad(19); C8H13O(2200), C8H12O(1300); -- equation: C5H5O3(1765) <=> O2(16) + C5H5O(1326) # Reaction 849 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.361, -0.1382, -0.3714, -9.24e-03] - - [3.053, 1.194, -6.153e-03, -0.04857] - - [-0.1112, 0.2939, 0.05288, -8.53e-03] - - [-0.08449, 0.1134, 0.03804, -6.044e-03] - - [-0.05417, 0.05868, 0.02509, -1.676e-03] - - [-0.03522, 0.0109, 0.01317, 1.615e-03] - note: |- - Reaction index: Chemkin #849; RMG #33278 - PDep reaction: PDepNetwork #375 - Flux pairs: C5H5O3(1765), O2(16); C5H5O3(1765), C5H5O(1326); -- equation: C5H5O3(1765) <=> C5H5O3(1619) # Reaction 850 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.843, 1.561, -0.344, 4.397e-03] - - [1.917, 1.141, -0.02626, -0.052] - - [-0.4166, 0.4159, 0.02799, -9.851e-03] - - [-0.256, 0.1879, 0.02064, -5.279e-03] - - [-0.143, 0.08037, 0.01763, -2.881e-03] - - [-0.05643, 0.01325, 0.01302, -2.034e-04] - note: |- - Reaction index: Chemkin #850; RMG #33205 - PDep reaction: PDepNetwork #375 - Flux pairs: C5H5O3(1765), C5H5O3(1619); -- equation: C5H5O3(1765) <=> C5H5O3(1621) # Reaction 851 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.2, 3.972, -0.01956, -0.01078] - - [25.34, -0.01053, -7.223e-03, -3.943e-03] - - [-1.389, 1.002e-03, 6.722e-04, 3.503e-04] - - [-0.42, 7.819e-03, 5.313e-03, 2.845e-03] - - [-0.4036, 7.393e-03, 5.019e-03, 2.683e-03] - - [-0.232, 2.121e-03, 1.432e-03, 7.567e-04] - note: |- - Reaction index: Chemkin #851; RMG #33277 - PDep reaction: PDepNetwork #375 - Flux pairs: C5H5O3(1765), C5H5O3(1621); -- equation: C5H5O3(1620) <=> C5H5O3(1765) # Reaction 852 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.92, 3.959, -0.02831, -0.01537] - - [25.19, -0.02555, -0.01727, -9.165e-03] - - [-1.7, 7.419e-04, 5.339e-04, 3.167e-04] - - [-0.6363, 0.01621, 0.01091, 5.734e-03] - - [-0.2236, 0.0149, 9.94e-03, 5.134e-03] - - [-0.0242, 4.8e-03, 3.124e-03, 1.531e-03] - note: |- - Reaction index: Chemkin #852; RMG #10471 - PDep reaction: PDepNetwork #95 - Flux pairs: C5H5O3(1620), C5H5O3(1765); -- equation: C8H13O(1335) <=> C8H13O(5152) # Reaction 853 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.092, -0.9213, -0.2783, 0.03104] - - [10.94, 1.487, -0.2543, -0.02793] - - [-0.7322, 0.7362, -0.03025, -0.0402] - - [-0.3846, 0.3456, 0.02014, -0.01636] - - [-0.1762, 0.1898, 0.01101, -3.223e-03] - - [-0.1136, 0.09354, 0.01003, -1.301e-03] - note: |- - Reaction index: Chemkin #853; RMG #29063 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), C8H13O(5152); -- equation: PB8(20) <=> C8H13O(5152) # Reaction 854 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.055, -1.939, -0.4262, 0.02961] - - [13.05, 2.276, -0.2277, -0.05886] - - [-0.557, 0.7303, 0.02632, -0.02585] - - [-0.3532, 0.2654, 0.01734, -2.697e-03] - - [-0.135, 0.1817, 5.177e-03, -2.486e-03] - - [-0.1147, 0.09748, 0.01313, -1.208e-03] - note: |- - Reaction index: Chemkin #854; RMG #32551 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), C8H13O(5152); -- equation: PB9(21) <=> C8H13O(5152) # Reaction 855 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.069, -1.391, -0.3028, 0.06053] - - [13.16, 3.432, -0.2636, -0.1392] - - [-0.4293, 0.3677, -0.0801, 0.02106] - - [-0.5284, 0.1785, 0.1603, 0.02589] - - [-0.297, 0.1482, 0.05556, -0.03689] - - [-0.1687, 0.06102, -2.43e-03, -7.669e-03] - note: |- - Reaction index: Chemkin #855; RMG #32589 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), C8H13O(5152); -- equation: PB10(22) <=> C8H13O(5152) # Reaction 856 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.9778, -2.031, -0.3884, 0.04628] - - [9.115, 2.334, -0.2199, -0.04401] - - [-0.8359, 0.9341, 0.04453, -0.043] - - [-0.5117, 0.3739, 0.04661, -0.0129] - - [-0.14, 0.1819, 0.01493, -3.661e-03] - - [-0.05495, 0.07148, 7.523e-03, -1.99e-03] - note: |- - Reaction index: Chemkin #856; RMG #32627 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), C8H13O(5152); -- equation: H_rad(19) + 2BF(1) <=> C8H13O(5152) # Reaction 857 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.405, -2.261, -0.3947, 0.0272] - - [3.55, 2.016, -0.2272, -0.06748] - - [-0.3872, 0.6946, 0.05629, -0.04194] - - [-0.279, 0.2496, 0.05604, -8.742e-03] - - [-0.07568, 0.1541, 0.02533, -3.502e-03] - - [-0.0631, 0.07104, 0.01962, -1.42e-03] - note: |- - Reaction index: Chemkin #857; RMG #32665 - PDep reaction: PDepNetwork #114 - Flux pairs: H_rad(19), C8H13O(5152); 2BF(1), C8H13O(5152); -- equation: C8H13O(1572) <=> C8H13O(5152) # Reaction 858 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.621, -0.8508, -0.2553, 0.09271] - - [8.531, 3.265, -0.3746, -0.1967] - - [-0.5848, 0.3476, 0.05855, 0.06171] - - [-0.446, 0.1996, 0.1718, -0.01589] - - [-0.1862, 0.1297, 0.03009, -0.02862] - - [-0.09955, 0.05759, -5.32e-03, 3.27e-03] - note: |- - Reaction index: Chemkin #858; RMG #32703 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), C8H13O(5152); -- equation: C8H13O(1583) <=> C8H13O(5152) # Reaction 859 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.198, -2.402, -0.7367, 0.03302] - - [3.703, 2.925, -0.1145, -0.08724] - - [-0.6856, 0.8775, 0.1197, -0.02491] - - [-0.4041, 0.2975, 0.06682, 1.369e-03] - - [-0.1547, 0.1478, 0.01935, 1.583e-03] - - [-0.1066, 0.05409, 7.707e-03, -5.607e-04] - note: |- - Reaction index: Chemkin #859; RMG #32741 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), C8H13O(5152); -- equation: C8H13O(5152) <=> C8H13O(2200) # Reaction 860 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.635, 0.3791, -0.09766, 6.639e-03] - - [5.895, 0.6821, -0.1637, 5.511e-03] - - [-0.2887, 0.5036, -0.09468, -8.608e-03] - - [-0.2562, 0.3158, -0.03346, -0.01539] - - [-0.1735, 0.1752, -7.927e-04, -0.01245] - - [-0.1047, 0.08708, 9.726e-03, -6.101e-03] - note: |- - Reaction index: Chemkin #860; RMG #33801 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), C8H13O(2200); -- equation: C8H13O(5152) <=> hcch(101) + C6H11O(2185) # Reaction 861 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.06, -1.449, -0.5401, 0.03187] - - [20.99, 2.308, -0.07131, -0.1107] - - [-0.2908, 0.4074, 0.2425, -0.02193] - - [-0.33, 0.1511, 0.07748, 7.973e-03] - - [-0.1441, 0.07514, 0.01133, 8.359e-03] - - [-0.08306, 0.03239, 8.665e-03, -3.746e-03] - note: |- - Reaction index: Chemkin #861; RMG #33851 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), hcch(101); C8H13O(5152), C6H11O(2185); -- equation: C8H13O(5152) <=> H_rad(19) + C8H12O(1531) # Reaction 862 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-46.69, 1.375, -0.3519, -0.1263] - - [39.08, 0.2455, 0.1179, 0.02305] - - [-0.1683, -2.681e-03, 7.585e-03, 0.01045] - - [-0.2759, 0.03944, 0.02107, 7.066e-03] - - [-0.2588, 0.08211, 0.04174, 0.01084] - - [-0.1472, 0.03379, 0.01905, 6.749e-03] - note: |- - Reaction index: Chemkin #862; RMG #33853 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1531); -- equation: C8H13O(5152) <=> P3-2(60) + PC4H9(264) # Reaction 863 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.15, -3.119, -0.5327, 0.01758] - - [15.21, 2.601, -0.1618, -0.07505] - - [-0.4824, 0.5873, 0.05945, -0.02044] - - [-0.2958, 0.1887, 0.03063, -5.959e-03] - - [-0.06293, 0.1625, 0.02269, -4.286e-03] - - [-0.06828, 0.08328, 0.02274, -1.465e-04] - note: |- - Reaction index: Chemkin #863; RMG #33854 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), P3-2(60); C8H13O(5152), PC4H9(264); -- equation: C8H13O(5152) <=> CH2CHO(73) + C#CCCCC(1348) # Reaction 864 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.43, -2.376, -0.9777, -0.01159] - - [19.57, 2.279, 0.1476, -0.0926] - - [-0.5674, 0.58, 0.1849, -0.02611] - - [-0.3392, 0.1969, 0.08861, 8.827e-03] - - [-0.1722, 0.1316, 0.02497, 3.742e-03] - - [-0.1107, 0.04496, 7.287e-03, -1.213e-03] - note: |- - Reaction index: Chemkin #864; RMG #33855 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), CH2CHO(73); C8H13O(5152), C#CCCCC(1348); -- equation: C8H13O(5152) <=> H_rad(19) + C8H12O(1300) # Reaction 865 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.06, 0.6208, -0.6865, -0.181] - - [29.51, 0.7123, 0.2835, 0.01479] - - [-1.639, 0.06965, 0.06695, 0.04098] - - [-0.6754, 0.07584, 0.04045, 0.01483] - - [-0.3428, 0.09149, 0.03897, 4.881e-03] - - [-0.172, 0.03321, 0.01471, 2.055e-03] - note: |- - Reaction index: Chemkin #865; RMG #33856 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), H_rad(19); C8H13O(5152), C8H12O(1300); -- equation: NC3H7O2(178) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 866 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #866; RMG #35483 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C3H6OOH1-3(195) + 2BF_radical_3(8) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 867 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #867; RMG #35486 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7O2(178) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 868 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #868; RMG #35487 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); NC3H7O2(178), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C3H6OOH1-3(195) + 2BF_radical_2(6) <=> NC3H7O2H(179) + C8H10O(1422) # Reaction 869 - rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} - note: |- - Reaction index: Chemkin #869; RMG #35490 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); C3H6OOH1-3(195), NC3H7O2H(179); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + 2BF_radical_3(8) <=> H2(23) + C8H10O(1422) # Reaction 870 - rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #870; RMG #35524 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1422) # Reaction 871 - rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} - note: |- - Reaction index: Chemkin #871; RMG #35525 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + IC3H7(176) <=> H2O2(28) + C3H6(177) # Reaction 872 - rate-constant: {A: 4.338e+13, b: 0.0, Ea: 5.321} - note: |- - Reaction index: Chemkin #872; RMG #35930 - Template reaction: Disproportionation - Flux pairs: IC3H7(176), C3H6(177); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: hydroperoxyl(17) + C6H7O(1325) <=> H2O2(28) + C6H6O(1445) # Reaction 873 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #873; RMG #35967 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H6O(1445); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C6H7O(1786) <=> H2O2(28) + C6H6O(1445) # Reaction 874 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 8.331} - note: |- - Reaction index: Chemkin #874; RMG #35969 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H6O(1445); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2847) # Reaction 875 - rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #875; RMG #35972 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R -- equation: hydroperoxyl(17) + C8H13O2(2658) <=> H2O2(28) + C8H12O2(2871) # Reaction 876 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #876; RMG #36045 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> H2O2(28) + C8H10O(1374) # Reaction 877 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #877; RMG #36133 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), C8H10O(1374); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1374) # Reaction 878 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 5.413} - note: |- - Reaction index: Chemkin #878; RMG #36137 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1374); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: O2(16) + C5H5O3(1765) <=> C5H5O5(5963) # Reaction 879 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.26, 0.3384, -0.09933, 9.088e-03] - - [-0.48, 0.5435, -0.1361, -5.201e-04] - - [-0.2783, 0.3042, -0.03887, -0.01998] - - [-0.1449, 0.1346, 0.0101, -0.01846] - - [-0.07838, 0.06155, 0.01451, -7.958e-03] - - [-0.0467, 0.03372, 8.412e-03, -1.948e-03] - note: |- - Reaction index: Chemkin #879; RMG #34034 - PDep reaction: PDepNetwork #377 - Flux pairs: O2(16), C5H5O5(5963); C5H5O3(1765), C5H5O5(5963); -- equation: C8H13O(2200) <=> C2H5(127) + C6H8O(5930) # Reaction 880 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.407, -1.14, -0.232, 0.02924] - - [13.32, 1.176, -0.2023, -0.02588] - - [-0.4186, 0.5953, -0.01189, -0.04177] - - [-0.2917, 0.2836, 0.03323, -0.02133] - - [-0.1165, 0.1469, 0.02345, -6.053e-03] - - [-0.05822, 0.06137, 0.01725, -1.239e-03] - note: |- - Reaction index: Chemkin #880; RMG #33001 - PDep reaction: PDepNetwork #374 - Flux pairs: C8H13O(2200), C2H5(127); C8H13O(2200), C6H8O(5930); -- equation: PB8(20) <=> C2H5(127) + C6H8O(5930) # Reaction 881 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.852, -2.977, -0.5596, 0.01746] - - [15.64, 2.567, -0.1376, -0.07808] - - [-0.3044, 0.5556, 0.06326, -0.02039] - - [-0.2688, 0.1859, 0.03255, -6.954e-03] - - [-0.06671, 0.1635, 0.02478, -4.378e-03] - - [-0.08272, 0.08172, 0.02355, 5.72e-05] - note: |- - Reaction index: Chemkin #881; RMG #33382 - PDep reaction: PDepNetwork #36 - Flux pairs: PB8(20), C2H5(127); PB8(20), C6H8O(5930); -- equation: PB9(21) <=> C2H5(127) + C6H8O(5930) # Reaction 882 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.06, -2.363, -0.4024, 0.0251] - - [15.22, 3.113, -0.2439, -0.1122] - - [-0.2672, 0.2619, 0.146, 0.02207] - - [-0.4451, 0.1857, 0.1579, -0.02865] - - [-0.1896, 0.1176, 6.179e-03, -5.34e-03] - - [-0.08627, 0.03485, -3.971e-03, 0.01083] - note: |- - Reaction index: Chemkin #882; RMG #33419 - PDep reaction: PDepNetwork #37 - Flux pairs: PB9(21), C2H5(127); PB9(21), C6H8O(5930); -- equation: PB10(22) <=> C2H5(127) + C6H8O(5930) # Reaction 883 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.795, -3.15, -0.5081, 0.03656] - - [11.81, 2.724, -0.1619, -0.07353] - - [-0.6572, 0.8093, 0.09801, -0.04465] - - [-0.4407, 0.2814, 0.06505, -0.01131] - - [-0.03388, 0.1467, 0.02465, -2.828e-03] - - [0.01088, 0.04829, 0.01235, -3.278e-04] - note: |- - Reaction index: Chemkin #883; RMG #33456 - PDep reaction: PDepNetwork #38 - Flux pairs: PB10(22), C2H5(127); PB10(22), C6H8O(5930); -- equation: H_rad(19) + 2BF(1) <=> C2H5(127) + C6H8O(5930) # Reaction 884 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.049, -3.597, -0.4888, 0.01525] - - [6.338, 2.199, -0.112, -0.09672] - - [-0.1442, 0.4928, 0.1237, -0.02995] - - [-0.1866, 0.1302, 0.07473, -2.73e-03] - - [0.02235, 0.1098, 0.03575, 2.802e-04] - - [-9.943e-03, 0.0462, 0.02109, 3.578e-03] - note: |- - Reaction index: Chemkin #884; RMG #33493 - PDep reaction: PDepNetwork #114 - Flux pairs: 2BF(1), C6H8O(5930); H_rad(19), C2H5(127); -- equation: C8H13O(1572) <=> C2H5(127) + C6H8O(5930) # Reaction 885 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.369, -1.909, -0.3836, 0.03503] - - [10.61, 2.884, -0.2639, -0.1264] - - [-0.4101, 0.2886, 0.2532, 0.01725] - - [-0.3632, 0.1721, 0.1266, -0.02755] - - [-0.05338, 0.08622, -5.61e-03, 0.01206] - - [-0.01404, 0.02205, 4.495e-03, 6.457e-03] - note: |- - Reaction index: Chemkin #885; RMG #33530 - PDep reaction: PDepNetwork #123 - Flux pairs: C8H13O(1572), C2H5(127); C8H13O(1572), C6H8O(5930); -- equation: C8H13O(1583) <=> C2H5(127) + C6H8O(5930) # Reaction 886 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.7892, -3.492, -0.8195, 0.01427] - - [6.156, 3.142, -0.01846, -0.1034] - - [-0.554, 0.7134, 0.1685, -0.02401] - - [-0.3503, 0.2053, 0.08714, 2.339e-03] - - [-0.06055, 0.1152, 0.02948, 2.409e-03] - - [-0.04636, 0.03894, 0.0101, -1.325e-04] - note: |- - Reaction index: Chemkin #886; RMG #33567 - PDep reaction: PDepNetwork #166 - Flux pairs: C8H13O(1583), C2H5(127); C8H13O(1583), C6H8O(5930); -- equation: C8H13O(1335) <=> C2H5(127) + C6H8O(5930) # Reaction 887 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.412, -2.252, -0.4119, 0.03118] - - [14.06, 1.967, -0.225, -0.06898] - - [-0.4445, 0.6672, 0.05624, -0.04186] - - [-0.3201, 0.2479, 0.05385, -9.268e-03] - - [-0.09055, 0.1591, 0.02374, -4.121e-03] - - [-0.06571, 0.07567, 0.01886, -1.893e-03] - note: |- - Reaction index: Chemkin #887; RMG #33604 - PDep reaction: PDepNetwork #290 - Flux pairs: C8H13O(1335), C2H5(127); C8H13O(1335), C6H8O(5930); -- equation: C8H13O(5152) <=> C2H5(127) + C6H8O(5930) # Reaction 888 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.199, 0.3251, -0.087, 5.665e-03] - - [11.94, 0.5344, -0.1213, -2.972e-03] - - [-0.3613, 0.3398, -0.04719, -0.01522] - - [-0.2056, 0.1834, -1.546e-03, -0.01628] - - [-0.1169, 0.09052, 0.01329, -0.01044] - - [-0.0639, 0.03917, 0.01394, -4.279e-03] - note: |- - Reaction index: Chemkin #888; RMG #33762 - PDep reaction: PDepNetwork #376 - Flux pairs: C8H13O(5152), C2H5(127); C8H13O(5152), C6H8O(5930); -- equation: C8H10O(5314) <=> C8H10O(1374) # Reaction 889 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.237, 1.327, -0.3308, -0.06641] - - [0.8044, 0.9703, 0.1716, 0.01096] - - [-0.6475, 0.1886, 1.152e-03, 0.01826] - - [-0.4043, 0.1448, 7.842e-03, 1.988e-03] - - [-0.2452, 0.08738, 0.01403, 4.932e-04] - - [-0.1356, 0.03021, 5.652e-03, -5.049e-04] - note: |- - Reaction index: Chemkin #889; RMG #37403 - PDep reaction: PDepNetwork #391 - Flux pairs: C8H10O(5314), C8H10O(1374); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(5314) # Reaction 890 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.49, 0.6223, -0.2519, -0.05334] - - [18.09, 0.7999, -0.02486, 3.762e-03] - - [0.09982, 0.3392, 0.07504, -0.04018] - - [-0.2679, 0.1115, 0.08331, 6.55e-03] - - [-0.1211, 4.287e-03, 0.01725, 0.01914] - - [-0.01265, -0.02315, -0.01254, 5.593e-03] - note: |- - Reaction index: Chemkin #890; RMG #29968 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(5314); C6H6O(1445), C8H10O(5314); -- equation: C8H10O(5314) <=> C8H10O(4207) # Reaction 891 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.756, 2.498, -0.1203, -0.09304] - - [0.8924, 0.4137, 0.2055, 0.06325] - - [-0.4725, 0.1903, -0.04913, 0.02749] - - [-0.4333, 0.2655, -0.01849, -0.01894] - - [-0.2768, 0.1497, 0.01428, -0.01532] - - [-0.1004, 0.04216, 6.231e-03, -3.915e-03] - note: |- - Reaction index: Chemkin #891; RMG #37402 - PDep reaction: PDepNetwork #391 - Flux pairs: C8H10O(5314), C8H10O(4207); -- equation: C8H10O(5215) <=> C8H10O(5314) # Reaction 892 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.92, 3.114, -0.04777, -0.03546] - - [1.37, 0.1839, 0.07177, 0.01947] - - [0.07808, 0.4071, -0.118, 0.01195] - - [-0.4159, 0.3306, -1.313e-03, -0.04215] - - [-0.1868, 0.03534, 0.05259, -0.01112] - - [0.02534, -0.05926, 2.099e-04, 0.02231] - note: |- - Reaction index: Chemkin #892; RMG #30405 - PDep reaction: PDepNetwork #305 - Flux pairs: C8H10O(5215), C8H10O(5314); -- equation: C8H10O(5230) <=> C8H10O(5314) # Reaction 893 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.029, 2.942, -0.09207, -0.0154] - - [2.269, 0.2647, 0.1237, -0.01499] - - [0.1337, 0.2932, -0.0495, 0.01424] - - [-0.3425, 0.3363, -0.05445, -0.01003] - - [-0.2686, 0.1545, 0.01318, -0.02184] - - [-0.04065, -0.01058, 0.02664, -3.683e-03] - note: |- - Reaction index: Chemkin #893; RMG #31182 - PDep reaction: PDepNetwork #372 - Flux pairs: C8H10O(5230), C8H10O(5314); -- equation: C8H10O(5314) <=> C8H10O(5316) # Reaction 894 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.33, 2.895, -0.1001, -0.01129] - - [2.159, 0.2792, 0.1281, -0.0202] - - [0.2515, 0.2822, -0.02887, 0.01116] - - [-0.2726, 0.3184, -0.05394, -4.545e-03] - - [-0.3051, 0.1698, -1.857e-03, -0.01836] - - [-0.1081, 0.01401, 0.02215, -8.403e-03] - note: |- - Reaction index: Chemkin #894; RMG #37320 - PDep reaction: PDepNetwork #391 - Flux pairs: C8H10O(5314), C8H10O(5316); -- equation: O2(16) + c-C4H5(852) <=> C4H5O2(4012) # Reaction 895 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.8, 1.142, -0.1694, 8.338e-04] - - [-1.169, 0.7391, 0.08568, -0.02821] - - [-0.3484, 0.1135, 0.05149, 6.122e-03] - - [-0.02015, -0.03013, 3.032e-03, 5.192e-03] - - [0.03781, -0.02109, -5.618e-03, 1.788e-04] - - [0.01616, -2.06e-03, -1.36e-03, -3.835e-04] - note: |- - Reaction index: Chemkin #895; RMG #23225 - PDep reaction: PDepNetwork #240 - Flux pairs: O2(16), C4H5O2(4012); c-C4H5(852), C4H5O2(4012); -- equation: C8H11O(14) <=> C3H6(177) + CdCCdCCJdO(406) # Reaction 896 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.324, -1.121, -0.624, 5.423e-03] - - [10.18, 1.62, 0.0215, -0.08589] - - [-0.2242, 0.7093, 0.1485, -0.05718] - - [-0.268, 0.2565, 0.0871, -2.882e-03] - - [-0.1906, 0.03259, 0.03623, 0.01478] - - [-0.09228, -0.03074, 0.01587, 9.634e-03] - note: |- - Reaction index: Chemkin #896; RMG #37886 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C3H6(177); C8H11O(14), CdCCdCCJdO(406); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(5069) # Reaction 897 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.48, 0.7598, -0.2068, 0.01977] - - [-0.3157, 0.6885, -0.0402, -0.05958] - - [-0.06102, 0.2072, 0.04467, -0.02292] - - [-0.1825, 0.02343, 0.03055, 4.195e-03] - - [-0.1738, -0.012, 8.737e-03, 7.795e-03] - - [-0.0881, -4.692e-03, 6.77e-05, 3.343e-03] - note: |- - Reaction index: Chemkin #897; RMG #28863 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(5069); C5H5O(1326), C6H8O(5069); -- equation: C6H8O(4572) <=> C6H8O(5069) # Reaction 898 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.815, 3.075, 0.01836, -0.0309] - - [-0.071, -0.2378, -0.2034, 0.04395] - - [0.2656, 0.548, -0.123, -0.05238] - - [-0.2319, 0.2716, 0.09685, -0.02327] - - [-0.2803, -0.05424, 0.046, 0.02405] - - [-0.12, -0.07053, -0.02167, 2.04e-03] - note: |- - Reaction index: Chemkin #898; RMG #30359 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(5069); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(4568) # Reaction 899 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.42, 0.762, -0.2069, 0.01962] - - [-0.2104, 0.6899, -0.03974, -0.05976] - - [-0.05142, 0.2067, 0.04507, -0.02279] - - [-0.2013, 0.0229, 0.0306, 4.351e-03] - - [-0.1784, -0.01212, 8.667e-03, 7.846e-03] - - [-0.08387, -4.66e-03, 4.08e-05, 3.33e-03] - note: |- - Reaction index: Chemkin #899; RMG #26001 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(4568); C5H5O(1326), C6H8O(4568); -- equation: C6H8O(4572) <=> C6H8O(4568) # Reaction 900 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.703, 3.074, 0.02437, -0.02908] - - [0.08425, -0.2351, -0.2162, 0.04177] - - [0.2776, 0.5621, -0.1154, -0.0541] - - [-0.2578, 0.2627, 0.09984, -0.02062] - - [-0.2856, -0.05989, 0.04196, 0.02411] - - [-0.1134, -0.06811, -0.02241, 9.419e-05] - note: |- - Reaction index: Chemkin #900; RMG #30356 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(4568); -- equation: C6H8O(4568) <=> C6H8O(5069) # Reaction 901 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.9, 3.308, -0.1729, -0.06097] - - [1.252, -0.3604, 0.06015, 0.03394] - - [-0.08921, -0.1157, -0.05292, 0.02042] - - [-0.0157, 0.183, -0.04906, 4.706e-03] - - [-0.1323, 0.2229, -0.01731, -0.01469] - - [-0.129, 0.1156, 0.01865, -0.01999] - note: |- - Reaction index: Chemkin #901; RMG #38429 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(5069); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(3458) # Reaction 902 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.82, 0.6763, -0.2033, 0.0259] - - [-1.228, 0.6134, -0.05606, -0.05126] - - [-0.4905, 0.205, 0.02918, -0.02512] - - [-0.1638, 0.0358, 0.02602, -8.473e-04] - - [-0.03128, -6.457e-03, 9.648e-03, 5.224e-03] - - [1.901e-03, -3.846e-03, 8.234e-04, 3.044e-03] - note: |- - Reaction index: Chemkin #902; RMG #25999 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(3458); C5H5O(1326), C6H8O(3458); -- equation: C6H8O(4572) <=> C6H8O(3458) # Reaction 903 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.64, 2.285, -0.06546, -1.156e-03] - - [-0.9186, 0.5037, -0.101, -3.229e-03] - - [-0.4755, 0.3213, -0.05128, -0.01033] - - [-0.2443, 0.1475, -4.355e-03, -9.921e-03] - - [-0.09737, 0.03586, 0.01303, -5.443e-03] - - [-0.02395, -4.601e-03, 0.01086, -4.913e-04] - note: |- - Reaction index: Chemkin #903; RMG #30358 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(3458); -- equation: C6H8O(5069) <=> C6H8O(3458) # Reaction 904 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.983, 2.072, -0.06748, -0.0118] - - [1.533, 0.3395, -0.01107, 0.0136] - - [-0.5122, 0.1819, -0.04891, -4.969e-03] - - [-0.1844, 0.1293, -0.02229, -4.811e-03] - - [-0.1355, 0.06837, -6.45e-03, -3.84e-03] - - [-0.07987, 0.02686, 1.374e-03, -2.492e-03] - note: |- - Reaction index: Chemkin #904; RMG #38075 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(3458); -- equation: C6H8O(4568) <=> C6H8O(3458) # Reaction 905 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.174, 2.087, -0.06287, -0.01037] - - [1.278, 0.3318, -0.01965, 0.0119] - - [-0.4741, 0.1886, -0.04837, -4.853e-03] - - [-0.2007, 0.1308, -0.02195, -4.789e-03] - - [-0.1422, 0.06782, -6.009e-03, -3.95e-03] - - [-0.07624, 0.02599, 1.843e-03, -2.51e-03] - note: |- - Reaction index: Chemkin #905; RMG #38431 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(3458); -- equation: C7H8O(1423) <=> C7H8O(1844) # Reaction 906 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.8, 0.9408, -0.2909, 0.0636] - - [22.96, 0.8397, -0.1007, -0.01385] - - [-0.5403, 0.3056, 0.0392, -0.01968] - - [-0.3197, 0.09106, 0.05177, -0.01082] - - [-0.1882, 0.03336, 0.02658, -3.226e-03] - - [-0.1067, 0.01979, 4.503e-03, 1.303e-03] - note: |- - Reaction index: Chemkin #906; RMG #28635 - PDep reaction: PDepNetwork #279 - Flux pairs: C7H8O(1423), C7H8O(1844); -- equation: O2(16) + C6H8O(3458) <=> O2(16) + C6H8O(4568) # Reaction 907 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-39.22, -2.586e-06, -1.805e-06, -1.019e-06] - - [34.94, 1.722e-06, 1.201e-06, 6.782e-07] - - [0.4515, -4.62e-08, -3.224e-08, -1.82e-08] - - [0.07584, 6.562e-09, 4.579e-09, 2.585e-09] - - [0.01671, 5.306e-09, 3.703e-09, 2.09e-09] - - [4.613e-03, 9.544e-10, 6.66e-10, 3.76e-10] - note: |- - Reaction index: Chemkin #907; RMG #39007 - PDep reaction: PDepNetwork #404 - Flux pairs: C6H8O(3458), C6H8O(4568); O2(16), O2(16); -- equation: O2(16) + C6H8O(3458) <=> O2(16) + C6H8O(4572) # Reaction 908 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-32.08, -2.587e-06, -1.805e-06, -1.019e-06] - - [31.32, 1.723e-06, 1.202e-06, 6.786e-07] - - [-0.01955, -4.62e-08, -3.224e-08, -1.82e-08] - - [-0.01237, 6.46e-09, 4.507e-09, 2.545e-09] - - [3.591e-04, 5.29e-09, 3.691e-09, 2.084e-09] - - [8.388e-04, 9.597e-10, 6.696e-10, 3.781e-10] - note: |- - Reaction index: Chemkin #908; RMG #39008 - PDep reaction: PDepNetwork #404 - Flux pairs: C6H8O(3458), C6H8O(4572); O2(16), O2(16); -- equation: O2(16) + C6H8O(3458) <=> O2(16) + C6H8O(5069) # Reaction 909 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-39.42, -2.586e-06, -1.804e-06, -1.019e-06] - - [35.78, 1.721e-06, 1.201e-06, 6.78e-07] - - [0.3852, -4.613e-08, -3.219e-08, -1.817e-08] - - [0.06486, 6.593e-09, 4.6e-09, 2.597e-09] - - [0.01174, 5.301e-09, 3.699e-09, 2.088e-09] - - [2.733e-03, 9.526e-10, 6.647e-10, 3.753e-10] - note: |- - Reaction index: Chemkin #909; RMG #39009 - PDep reaction: PDepNetwork #404 - Flux pairs: C6H8O(3458), C6H8O(5069); O2(16), O2(16); -- equation: O2(16) + C6H8O(3458) <=> R1_44(40) + C5H5O3(1619) # Reaction 910 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.14, -1.11e-06, -7.747e-07, -4.374e-07] - - [18.52, -1.437e-07, -1.003e-07, -5.663e-08] - - [0.1285, -1.967e-07, -1.373e-07, -7.75e-08] - - [0.03256, -1.091e-07, -7.61e-08, -4.296e-08] - - [0.0187, -7.387e-08, -5.154e-08, -2.91e-08] - - [7.759e-03, -4.306e-08, -3.004e-08, -1.696e-08] - note: |- - Reaction index: Chemkin #910; RMG #39325 - PDep reaction: PDepNetwork #402 - Flux pairs: C6H8O(3458), C5H5O3(1619); O2(16), R1_44(40); -- equation: C7H8O(4800) <=> C7H8O(1844) # Reaction 911 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.566, 1.726, -0.4915, -4.557e-03] - - [9.087, 1.319, 0.1192, -0.03773] - - [-1.416, 0.1771, 0.118, 9.334e-03] - - [-0.5509, -0.04187, 0.03275, 0.01519] - - [-0.1471, 5.566e-03, -3.867e-03, -7.479e-04] - - [-0.03034, 0.04218, -2.966e-03, -4.903e-03] - note: |- - Reaction index: Chemkin #911; RMG #58361 - PDep reaction: PDepNetwork #292 - Flux pairs: C7H8O(4800), C7H8O(1844); -- equation: C7H8O(4707) <=> C7H8O(1844) # Reaction 912 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.63, 1.232, -0.4572, 0.02028] - - [20.87, 1.133, 0.07233, -0.03129] - - [-1.103, 0.1909, 0.1119, -0.01054] - - [-0.5677, -0.0147, 0.04681, 9.415e-03] - - [-0.2411, 0.01421, -4.943e-03, 3.102e-03] - - [-0.08584, 0.04151, -0.01289, -2.331e-03] - note: |- - Reaction index: Chemkin #912; RMG #58266 - PDep reaction: PDepNetwork #291 - Flux pairs: C7H8O(4707), C7H8O(1844); -- equation: C7H8O(4797) <=> C7H8O(1844) # Reaction 913 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.156, 1.624, -0.4927, 1.174e-03] - - [11.86, 1.237, 0.09686, -0.03448] - - [-1.147, 0.1789, 0.1063, 5.176e-03] - - [-0.6105, -0.04288, 0.03889, 0.01414] - - [-0.1805, 2.829e-03, -1.251e-04, 8.971e-04] - - [-0.01888, 0.04332, -4.034e-03, -4.637e-03] - note: |- - Reaction index: Chemkin #913; RMG #58456 - PDep reaction: PDepNetwork #293 - Flux pairs: C7H8O(4797), C7H8O(1844); -- equation: O2(16) + C5H5O3(1765) <=> OH(18) + C5H4O4(5985) # Reaction 914 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.319, -1.529, -0.1212, 6.988e-03] - - [1.264, 0.7075, -0.1404, -0.01242] - - [-0.0307, 0.3171, -1.046e-03, -0.03102] - - [-0.08006, 0.09056, 0.04309, -0.01768] - - [0.01519, 0.03177, 0.0253, -1.222e-03] - - [0.02173, 0.02361, 8.594e-03, 2.571e-03] - note: |- - Reaction index: Chemkin #914; RMG #34057 - PDep reaction: PDepNetwork #377 - Flux pairs: C5H5O3(1765), C5H4O4(5985); O2(16), OH(18); -- equation: C5H5O5(5963) <=> OH(18) + C5H4O4(5985) # Reaction 915 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.954, 0.2562, -0.06624, 2.017e-03] - - [6.188, 0.46, -0.1116, -2.033e-04] - - [-0.1182, 0.3334, -0.06409, -8.328e-03] - - [-0.1326, 0.1963, -0.01895, -0.01261] - - [-0.08601, 0.0952, 6.087e-03, -0.01061] - - [-0.04776, 0.03947, 0.0123, -5.689e-03] - note: |- - Reaction index: Chemkin #915; RMG #36388 - PDep reaction: PDepNetwork #383 - Flux pairs: C5H5O5(5963), OH(18); C5H5O5(5963), C5H4O4(5985); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(5080) # Reaction 916 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.15, 0.4823, -0.3606, -0.03681] - - [-0.1669, 0.7857, 0.01554, -0.04265] - - [-0.1603, 0.1823, 0.03652, -0.02142] - - [-0.1807, 0.02495, 0.03198, 5.243e-03] - - [-0.1553, 0.01173, 0.02061, 0.01127] - - [-0.09177, 0.01337, 8.859e-03, 6.05e-03] - note: |- - Reaction index: Chemkin #916; RMG #28875 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(5080); C5H5O(1326), C6H8O(5080); -- equation: C6H8O(4572) <=> C6H8O(5080) # Reaction 917 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.522, 1.76, -0.1875, 9.055e-03] - - [1.351, 1.073, -0.2307, -0.09455] - - [-0.09911, 0.4791, 0.0861, 4.306e-03] - - [-0.3317, 0.02653, 7.035e-03, 8.996e-03] - - [-0.2035, 0.01196, 0.01297, -0.01345] - - [-0.08725, 0.01629, 0.03086, 5.617e-03] - note: |- - Reaction index: Chemkin #917; RMG #30357 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(5080); -- equation: C6H8O(5069) <=> C6H8O(5080) # Reaction 918 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.99, 1.754, -0.09943, -0.02548] - - [3.954, 0.4598, -0.2663, -2.642e-03] - - [0.2409, 0.5726, -0.04804, -0.053] - - [-0.2126, 0.2254, 0.08105, 4.542e-03] - - [-0.3239, 4.908e-03, 0.01861, 0.01946] - - [-0.1812, -0.01166, -0.01271, -6.531e-03] - note: |- - Reaction index: Chemkin #918; RMG #38030 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(5080); -- equation: C6H8O(4568) <=> C6H8O(5080) # Reaction 919 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.203, 1.759, -0.09736, -0.02341] - - [3.708, 0.4672, -0.2741, -6.111e-03] - - [0.2628, 0.5796, -0.04114, -0.05282] - - [-0.2381, 0.2178, 0.08159, 6.636e-03] - - [-0.3293, 1.281e-03, 0.0156, 0.01868] - - [-0.1735, -9.705e-03, -0.01246, -7.835e-03] - note: |- - Reaction index: Chemkin #919; RMG #38428 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(5080); -- equation: C6H8O(5080) <=> C6H8O(3458) # Reaction 920 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.692, 0.827, -0.1803, -1.112e-03] - - [3.355, 1.057, -0.1462, -0.03326] - - [-0.4674, 0.3963, -9.797e-03, -0.01891] - - [-0.2459, 0.1303, 8.67e-03, -1.174e-03] - - [-0.137, 0.06419, 4.958e-03, -2.984e-04] - - [-0.07589, 0.03814, 7.366e-03, -1.323e-03] - note: |- - Reaction index: Chemkin #920; RMG #40289 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(3458); -- equation: C5H4O4(5985) <=> OH(18) + C5H3O3(7177) # Reaction 921 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.196, 1.842, -0.06934, -0.0143] - - [1.839, 0.1869, 0.07995, 0.01429] - - [-0.2839, -0.01849, -5.847e-03, 8.67e-04] - - [-0.05087, -8.738e-03, -4.089e-03, -7.363e-04] - - [-0.05228, -1.647e-03, -7.15e-04, -1.195e-04] - - [-0.03583, -1.509e-03, -4.447e-04, -6.517e-05] - note: |- - Reaction index: Chemkin #921; RMG #39906 - PDep reaction: PDepNetwork #413 - Flux pairs: C5H4O4(5985), OH(18); C5H4O4(5985), C5H3O3(7177); -- equation: C7H8O(1423) <=> C7H8O(3872) # Reaction 922 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.87, 1.082, -0.2948, 0.05664] - - [24.55, 1.031, -0.09369, -0.02371] - - [0.02597, 0.3801, 0.05085, -0.02223] - - [-0.2804, 0.1017, 0.05745, -9.982e-03] - - [-0.3112, 0.02674, 0.02585, -2.326e-03] - - [-0.1958, 0.01526, 1.316e-03, 1.285e-03] - note: |- - Reaction index: Chemkin #922; RMG #31303 - PDep reaction: PDepNetwork #279 - Flux pairs: C7H8O(1423), C7H8O(3872); -- equation: C7H8O(1844) <=> C7H8O(3872) # Reaction 923 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.47, 1.793, -0.1312, 8.226e-03] - - [18.08, 0.516, 0.04604, 0.01656] - - [-0.8101, 0.1133, -0.02548, 7.571e-03] - - [-0.2507, 0.06401, -0.01167, -1.681e-03] - - [-0.1245, 0.04091, 1.546e-03, -4.04e-03] - - [-0.08516, 0.02085, 4.998e-03, -2.868e-03] - note: |- - Reaction index: Chemkin #923; RMG #38954 - PDep reaction: PDepNetwork #398 - Flux pairs: C7H8O(1844), C7H8O(3872); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(4569) # Reaction 924 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.17, -0.9049, -0.2612, 0.01905] - - [-0.1991, 1.148, -0.09616, -0.05904] - - [-0.3939, 0.4405, 0.01683, -0.01691] - - [-0.2937, 0.1251, 0.01828, 4.975e-03] - - [-0.1455, 0.02067, 0.01094, 3.685e-03] - - [-0.05083, -4.758e-03, 8.718e-03, 1.428e-04] - note: |- - Reaction index: Chemkin #924; RMG #26003 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(4569); C5H5O(1326), C6H8O(4569); -- equation: C6H8O(4572) <=> C6H8O(4569) # Reaction 925 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.708, 0.872, -0.03968, 0.02315] - - [1.985, 0.8781, -0.2917, -0.05798] - - [-0.3351, 0.7187, 0.05581, -9.733e-03] - - [-0.4931, 0.1268, 0.02645, -2.294e-03] - - [-0.2206, 0.01725, 0.01442, -3.369e-03] - - [-0.06849, 8.717e-03, 0.01108, 9.104e-03] - note: |- - Reaction index: Chemkin #925; RMG #30360 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(4569); -- equation: C6H8O(5069) <=> C6H8O(4569) # Reaction 926 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.806, 1.058, 0.0432, -0.01634] - - [4.866, 0.07033, -0.2903, 0.03077] - - [0.2216, 0.7239, -0.06456, -0.06233] - - [-0.348, 0.2738, 0.09748, 3.514e-03] - - [-0.3332, -0.02521, 0.01429, 0.01726] - - [-0.1404, -0.0233, -0.01715, -9.325e-03] - note: |- - Reaction index: Chemkin #926; RMG #38097 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(4569); -- equation: C6H8O(4568) <=> C6H8O(4569) # Reaction 927 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.03, 1.054, 0.0452, -0.01415] - - [4.617, 0.0849, -0.2983, 0.0273] - - [0.2347, 0.7329, -0.05724, -0.06206] - - [-0.3743, 0.2659, 0.09673, 5.531e-03] - - [-0.3371, -0.02691, 0.01151, 0.01592] - - [-0.133, -0.02042, -0.01602, -9.925e-03] - note: |- - Reaction index: Chemkin #927; RMG #38501 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(4569); -- equation: C6H8O(3458) <=> C6H8O(4569) # Reaction 928 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.93, 0.3475, -0.06857, -3.592e-04] - - [13.62, 0.606, -0.1055, -3.397e-03] - - [-0.4132, 0.3889, -0.04633, -0.01033] - - [-0.2918, 0.1802, 2.625e-03, -9.563e-03] - - [-0.1288, 0.05126, 0.01772, -4.007e-03] - - [-0.04346, 4.211e-03, 0.01192, 1.027e-03] - note: |- - Reaction index: Chemkin #928; RMG #38729 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), C6H8O(4569); -- equation: C6H8O(5080) <=> C6H8O(4569) # Reaction 929 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.365, -0.1409, -0.2186, 9.147e-03] - - [6.232, 1.288, -0.2096, -0.09311] - - [-0.09268, 0.5464, 0.06962, 0.01519] - - [-0.4157, 0.09237, -6.722e-03, 2.44e-03] - - [-0.2686, 0.0575, 0.0171, -9.986e-03] - - [-0.1273, 0.03209, 0.02661, 7.356e-03] - note: |- - Reaction index: Chemkin #929; RMG #40282 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(4569); -- equation: O2(16) + C5H3O3(7177) <=> C5H3O5(7308) # Reaction 930 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.88, 1.338, -0.1423, -5.921e-03] - - [-1.478, 0.7035, 0.1127, -0.01281] - - [-0.2593, -0.01876, 0.03028, 0.01299] - - [6.987e-03, -0.02945, -8.757e-03, 9.779e-04] - - [-0.01476, 2.762e-03, 7.157e-04, -5.549e-04] - - [-0.03044, -1.39e-03, 1.635e-03, 1.167e-03] - note: |- - Reaction index: Chemkin #930; RMG #40616 - PDep reaction: PDepNetwork #417 - Flux pairs: O2(16), C5H3O5(7308); C5H3O3(7177), C5H3O5(7308); -- equation: C5H3O3(7265) <=> C5H3O3(7177) # Reaction 931 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.877, 2.354, -0.09997, 0.01113] - - [11.19, 0.5657, -0.1239, 2.542e-03] - - [-0.1875, 0.3069, -0.03099, -0.01579] - - [-0.2218, 0.1062, 0.02053, -0.01345] - - [-0.1234, 7.304e-03, 0.02584, -3.385e-03] - - [-0.03348, -0.01729, 0.01279, 2.981e-03] - note: |- - Reaction index: Chemkin #931; RMG #41442 - PDep reaction: PDepNetwork #425 - Flux pairs: C5H3O3(7265), C5H3O3(7177); -- equation: C5H3O3(7177) <=> CO(108) + C4H3O2(7266) # Reaction 932 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.304, 0.3316, -0.1078, -4.251e-03] - - [7.88, 0.5832, -0.1115, 1.168e-03] - - [-0.2967, 0.2945, -0.04312, -0.01782] - - [-0.1083, 0.09866, 8.65e-03, -0.01058] - - [-0.02631, 5.654e-03, 0.01561, -1.696e-03] - - [1.052e-03, -0.01399, 6.767e-03, 2.129e-03] - note: |- - Reaction index: Chemkin #932; RMG #40557 - PDep reaction: PDepNetwork #415 - Flux pairs: C5H3O3(7177), CO(108); C5H3O3(7177), C4H3O2(7266); -- equation: C5H3O3(7265) <=> CO(108) + C4H3O2(7266) # Reaction 933 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.712, 1.642, -0.1093, -0.02024] - - [1.219, 0.4176, 0.1084, 0.01141] - - [-0.2143, -0.047, 4.308e-03, 7.779e-03] - - [-0.09628, -0.01159, -3.084e-03, 4.083e-04] - - [-0.05669, -2.464e-03, -5.553e-04, 2.698e-04] - - [-0.01713, -2.586e-03, -1.48e-03, -3.906e-04] - note: |- - Reaction index: Chemkin #933; RMG #41441 - PDep reaction: PDepNetwork #425 - Flux pairs: C5H3O3(7265), CO(108); C5H3O3(7265), C4H3O2(7266); -- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(4207) # Reaction 934 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.73, 0.4731, -0.484, -0.02313] - - [14.19, 0.7197, 0.1789, -0.03141] - - [-0.2029, 0.3872, 0.08508, -0.01096] - - [-0.1999, 0.2032, 0.04888, -5.082e-03] - - [-0.1153, 0.02434, 0.02434, 5.184e-03] - - [-0.04995, -0.03828, 6.281e-03, 6.174e-03] - note: |- - Reaction index: Chemkin #934; RMG #41627 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(4207); -- equation: C6H7O(1325) <=> C6H7O(1777) # Reaction 935 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1903, 0.301, -0.0227, -0.02644] - - [8.275, 0.8529, -0.2232, 0.02976] - - [-0.3372, 0.4224, -0.03472, -0.02253] - - [-0.2481, 0.2548, -7.274e-03, -0.01589] - - [-0.1355, 0.1113, 0.01106, -6.224e-03] - - [-0.06704, 0.04147, 0.01066, -9.385e-04] - note: |- - Reaction index: Chemkin #935; RMG #9892 - PDep reaction: PDepNetwork #90 - Flux pairs: C6H7O(1325), C6H7O(1777); -- equation: C6H7O(1785) <=> C6H7O(1777) # Reaction 936 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.9184, 0.2755, -0.01664, -0.02698] - - [9.31, 0.8421, -0.2301, 0.0334] - - [-0.2159, 0.4129, -0.03841, -0.02003] - - [-0.1973, 0.2573, -0.01132, -0.01553] - - [-0.1661, 0.1142, 9.375e-03, -6.417e-03] - - [-0.1119, 0.04325, 0.01074, -1.458e-03] - note: |- - Reaction index: Chemkin #936; RMG #10059 - PDep reaction: PDepNetwork #92 - Flux pairs: C6H7O(1785), C6H7O(1777); -- equation: C6H7O(1777) <=> C6H7O(1786) # Reaction 937 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.586, 0.2268, -0.0723, 5.962e-03] - - [6.972, 0.4057, -0.1237, 6.834e-03] - - [-0.04579, 0.2912, -0.07576, -3.354e-03] - - [-0.0751, 0.169, -0.02985, -9.883e-03] - - [-0.04577, 0.08184, -3.765e-03, -9.449e-03] - - [-0.02279, 0.03682, 3.603e-03, -5.21e-03] - note: |- - Reaction index: Chemkin #937; RMG #41973 - PDep reaction: PDepNetwork #427 - Flux pairs: C6H7O(1777), C6H7O(1786); -- equation: C6H7O(1912) <=> C6H7O(1777) # Reaction 938 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.069, 0.442, -0.1256, 6.603e-03] - - [2.413, 0.7496, -0.1902, 1.537e-03] - - [0.1668, 0.4532, -0.07979, -0.01788] - - [-0.2467, 0.1975, -3.282e-03, -0.01996] - - [-0.1481, 0.06609, 0.01584, -9.227e-03] - - [-0.03168, 0.02658, 7.598e-03, -2.032e-04] - note: |- - Reaction index: Chemkin #938; RMG #17116 - PDep reaction: PDepNetwork #189 - Flux pairs: C6H7O(1912), C6H7O(1777); -- equation: C6H7O(1777) + 2BF_radical_2(6) <=> C6H6O(1445) + 2BF(1) # Reaction 939 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #939; RMG #18221 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + 2BF_radical_1(4) <=> C6H6O(1445) + 2BF(1) # Reaction 940 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #940; RMG #18227 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + 2BF_radical_3(8) <=> C6H6O(1445) + 2BF(1) # Reaction 941 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #941; RMG #18233 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + 2BF_radical_0(2) <=> C6H6O(1445) + 2BF(1) # Reaction 942 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #942; RMG #18239 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + C8H11O(10) <=> C6H6O(1445) + 2BF(1) # Reaction 943 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #943; RMG #18245 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + C8H11O(12) <=> C6H6O(1445) + 2BF(1) # Reaction 944 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #944; RMG #18251 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + C8H11O(14) <=> C6H6O(1445) + 2BF(1) # Reaction 945 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #945; RMG #18257 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + C6H7O(1777) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 946 - rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #946; RMG #30738 - Template reaction: Disproportionation - Flux pairs: C6H7O(1777), C6H6O(1445); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: hydroperoxyl(17) + C6H7O(1777) <=> H2O2(28) + C6H6O(1445) # Reaction 947 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #947; RMG #35968 - Template reaction: Disproportionation - Flux pairs: C6H7O(1777), C6H6O(1445); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) <=> C2H4(103) + C6H7O(1777) # Reaction 948 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.8655, -0.4879, -0.3332, 0.02211] - - [8.607, 1.363, -0.04166, -0.06201] - - [-0.3187, 0.4881, 0.07742, -0.01867] - - [-0.2135, 0.1977, 0.04394, -2.326e-03] - - [-0.1233, 0.03941, 0.02724, -7.612e-04] - - [-0.06284, -0.02429, 0.01267, 1.127e-03] - note: |- - Reaction index: Chemkin #948; RMG #41640 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C2H4(103); 2BF_radical_0(2), C6H7O(1777); -- equation: C6H7O(1777) <=> H_rad(19) + C6H6O(1445) # Reaction 949 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.876, 0.1311, -0.01174, -0.0111] - - [13.19, 0.4366, -0.1407, 0.03147] - - [-0.07636, 0.251, -0.0493, -3.694e-03] - - [-0.1061, 0.1379, -0.01323, -8.832e-03] - - [-0.06912, 0.06597, 1.628e-03, -6.859e-03] - - [-0.03967, 0.0301, 4.418e-03, -4.017e-03] - note: |- - Reaction index: Chemkin #949; RMG #41949 - PDep reaction: PDepNetwork #427 - Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(1445); -- equation: hydroperoxyl(17) + C8H13O2(2841) <=> H2O2(28) + C8H12O2(3210) # Reaction 950 - rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.866} - note: |- - Reaction index: Chemkin #950; RMG #42649 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); hydroperoxyl(17), H2O2(28); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -- equation: O2(16) + C5H3O3(7177) <=> CO(108) + C4H3O4(7310) # Reaction 951 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.13, -1.115e-03, -7.773e-04, -4.382e-04] - - [19.69, -1.508e-04, -1.049e-04, -5.894e-05] - - [0.1648, -8.441e-04, -5.882e-04, -3.313e-04] - - [0.05703, -2.117e-04, -1.475e-04, -8.303e-05] - - [6.289e-03, -2.734e-05, -1.895e-05, -1.056e-05] - - [-5.391e-04, 7.082e-05, 4.938e-05, 2.784e-05] - note: |- - Reaction index: Chemkin #951; RMG #40617 - PDep reaction: PDepNetwork #417 - Flux pairs: C5H3O3(7177), C4H3O4(7310); O2(16), CO(108); -- equation: C5H3O5(7308) <=> CO(108) + C4H3O4(7310) # Reaction 952 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.98, 1.999, -7.884e-04, -4.444e-04] - - [25.4, -1.709e-04, -1.189e-04, -6.681e-05] - - [0.2202, -8.569e-04, -5.972e-04, -3.363e-04] - - [0.05584, -2.16e-04, -1.505e-04, -8.471e-05] - - [-0.07135, -2.58e-05, -1.787e-05, -9.948e-06] - - [-0.06677, 7.464e-05, 5.204e-05, 2.934e-05] - note: |- - Reaction index: Chemkin #952; RMG #41363 - PDep reaction: PDepNetwork #424 - Flux pairs: C5H3O5(7308), CO(108); C5H3O5(7308), C4H3O4(7310); -- equation: O2(16) + C4H3O2(7266) <=> C4H3O4(7310) # Reaction 953 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.89, 1.393, -0.1613, -8.175e-03] - - [-1.379, 0.6293, 0.1312, -0.01152] - - [-0.2857, -6.153e-04, 0.03216, 0.01345] - - [5.038e-03, -0.03285, -9.17e-03, 1.433e-03] - - [8.569e-03, -1.839e-03, -3.06e-03, -8.777e-04] - - [-0.01769, 2.13e-03, 1.213e-03, 4.977e-04] - note: |- - Reaction index: Chemkin #953; RMG #42156 - PDep reaction: PDepNetwork #429 - Flux pairs: O2(16), C4H3O4(7310); C4H3O2(7266), C4H3O4(7310); -- equation: R1_44(40) + C5H5O(1326) <=> R1_44(40) + C5H5O(1347) # Reaction 954 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.713, -0.2801, -0.1276, -0.02668] - - [13.23, 0.1647, 0.06806, 7.18e-03] - - [0.3724, 0.07672, 0.0218, -5.565e-03] - - [4.857e-03, -0.03075, -0.01108, 5.307e-04] - - [-0.04286, -5.195e-03, 2.546e-03, 3.54e-03] - - [-0.02175, -1.211e-03, 8.535e-04, 6.895e-04] - note: |- - Reaction index: Chemkin #954; RMG #43287 - PDep reaction: PDepNetwork #229 - Flux pairs: C5H5O(1326), C5H5O(1347); R1_44(40), R1_44(40); -- equation: R1_44(40) + C5H5O(1326) <=> H_rad(19) + C6H7O(1786) # Reaction 955 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.172, -1.349, -0.2007, -0.01135] - - [5.432, 0.8546, -0.02073, -0.0321] - - [0.3612, 0.2863, 0.04376, -7.282e-03] - - [-0.07078, 0.03056, 0.04688, -5.677e-04] - - [-0.02752, -0.01948, 0.02228, 8.907e-04] - - [0.0228, -3.886e-03, 1.405e-04, 1.8e-03] - note: |- - Reaction index: Chemkin #955; RMG #43481 - PDep reaction: PDepNetwork #228 - Flux pairs: C5H5O(1326), C6H7O(1786); R1_44(40), H_rad(19); -- equation: R1_44(40) + C5H5O(1326) <=> H_rad(19) + C6H7O(1325) # Reaction 956 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.482, -0.6578, -0.23, -0.02514] - - [10.44, 0.4049, 0.09359, -0.02464] - - [0.2988, 0.134, 0.03162, -9.341e-04] - - [0.03702, -6.737e-03, 9.845e-03, 1.445e-03] - - [0.0146, -0.03107, 2.683e-03, 5.387e-03] - - [6.621e-03, -7.794e-04, -1.534e-03, 2.88e-03] - note: |- - Reaction index: Chemkin #956; RMG #43482 - PDep reaction: PDepNetwork #228 - Flux pairs: C5H5O(1326), C6H7O(1325); R1_44(40), H_rad(19); -- equation: C7H8O(1423) <=> C7H8O(4796) # Reaction 957 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.294, -0.02918, -0.2229, -0.04529] - - [12.84, 0.6608, -5.694e-03, 0.03561] - - [-0.1457, 0.2691, -0.07228, 6.443e-03] - - [-0.1938, 0.1739, -0.01395, -8.044e-03] - - [-0.1261, 0.09201, 0.01922, -4.396e-03] - - [-0.07624, 0.03346, 0.01634, -1.348e-03] - note: |- - Reaction index: Chemkin #957; RMG #27564 - PDep reaction: PDepNetwork #279 - Flux pairs: C7H8O(1423), C7H8O(4796); -- equation: C7H8O(4707) <=> C7H8O(4796) # Reaction 958 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.448, 1.122, 0.0441, -0.06496] - - [11.19, 0.1125, 0.04156, 0.1064] - - [-0.2089, 0.2647, -0.1062, 0.01453] - - [-0.2989, 0.2231, -5.734e-03, -0.02532] - - [-0.2048, 0.08826, 0.03856, -0.01019] - - [-0.09831, 0.01535, 0.02256, 8.674e-04] - note: |- - Reaction index: Chemkin #958; RMG #27653 - PDep reaction: PDepNetwork #291 - Flux pairs: C7H8O(4707), C7H8O(4796); -- equation: C7H8O(4800) <=> C7H8O(4796) # Reaction 959 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.262, 1.482, 0.04154, -0.0329] - - [1.831, 0.5426, -0.1315, 0.07979] - - [-0.349, 0.5708, -0.06463, -0.01638] - - [-0.3732, 0.2001, 0.04507, -0.04197] - - [-0.1305, 0.05265, 0.05663, 7.494e-05] - - [-0.06291, 6.302e-03, 0.01204, 5.974e-03] - note: |- - Reaction index: Chemkin #959; RMG #27970 - PDep reaction: PDepNetwork #292 - Flux pairs: C7H8O(4800), C7H8O(4796); -- equation: C7H8O(4797) <=> C7H8O(4796) # Reaction 960 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.809, 1.514, 0.07099, -0.02177] - - [3.267, 0.1212, -0.1111, 0.06006] - - [0.04252, 0.5883, -0.09059, 9.222e-03] - - [-0.4351, 0.2317, 0.03474, -0.03695] - - [-0.1861, 0.0304, 0.04516, -8.265e-03] - - [-0.03269, 0.01423, 0.01946, 7.979e-03] - note: |- - Reaction index: Chemkin #960; RMG #28379 - PDep reaction: PDepNetwork #293 - Flux pairs: C7H8O(4797), C7H8O(4796); -- equation: C7H8O(4796) <=> C7H8O(1844) # Reaction 961 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.07, -0.3411, -0.5437, 0.03123] - - [22.78, 1.538, 0.05359, -0.03925] - - [-1.095, 0.2619, 0.113, -5.754e-03] - - [-0.4633, -0.0422, 0.03674, 9.568e-03] - - [-0.09963, -5.294e-03, -7.382e-03, -9.701e-04] - - [-0.0107, 0.04319, -7.024e-03, -3.425e-03] - note: |- - Reaction index: Chemkin #961; RMG #58562 - PDep reaction: PDepNetwork #468 - Flux pairs: C7H8O(4796), C7H8O(1844); -- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 962 - rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.25} - note: |- - Reaction index: Chemkin #962; RMG #7113 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 963 - rate-constant: {A: 4.11904e+14, b: -1.084, Ea: 4.489} - note: |- - Reaction index: Chemkin #963; RMG #7121 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 4.0 -- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(1397) # Reaction 964 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.99, 1.095, -0.2601, 3.728e-03] - - [10.91, 0.6174, 0.07177, -0.06203] - - [-0.1634, 0.1087, 0.07889, 8.111e-03] - - [-0.1404, 0.05791, 0.02899, 9.976e-03] - - [-0.1031, 0.04172, 0.01467, 2.634e-03] - - [-0.0457, 5.366e-03, 7.709e-03, 3.622e-03] - note: |- - Reaction index: Chemkin #964; RMG #7481 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(1397); -- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(1397) # Reaction 965 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.938, 0.7681, 0.1086, -8.045e-04] - - [10.88, 0.2381, -0.1722, 0.0385] - - [-0.1908, 0.2582, -0.1039, -7.516e-04] - - [-0.2024, 0.1694, -0.03482, -9.131e-03] - - [-0.1129, 0.09968, -7.99e-04, -0.02089] - - [-0.03948, 0.03889, 0.0139, -0.01733] - note: |- - Reaction index: Chemkin #965; RMG #7513 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(1397); -- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(1397) # Reaction 966 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.762, -0.3073, -0.1983, -2.332e-03] - - [13.4, 1.111, -0.04195, 2.22e-03] - - [0.188, 0.4173, -0.04056, -5.163e-03] - - [-0.1805, 0.2338, 5.688e-04, -0.02001] - - [-0.1223, 0.1067, 0.03359, -0.01831] - - [-0.05821, 0.01123, 0.03139, -4.438e-03] - note: |- - Reaction index: Chemkin #966; RMG #7946 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(1397); -- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(1397) # Reaction 967 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.25, -0.8032, 0.01298, 6.612e-03] - - [17.25, 0.9349, -0.3094, 0.02118] - - [0.1371, 0.5994, -0.1231, -0.03252] - - [-0.05844, 0.2373, 5.934e-03, -0.0256] - - [-0.07464, 0.07642, 0.03156, -0.01664] - - [-0.06623, 0.02796, 0.01889, -6.363e-03] - note: |- - Reaction index: Chemkin #967; RMG #8365 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(1397); -- equation: C8H11O(10) <=> H_rad(19) + C8H10O(1397) # Reaction 968 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.083, 0.491, -0.06325, -0.03411] - - [6.94, 0.5367, -0.09403, 0.056] - - [0.2252, 0.3473, -0.06655, -8.436e-03] - - [-0.0839, 0.1627, -7.722e-03, -0.01622] - - [-0.06779, 0.06323, 0.01421, -0.02213] - - [-0.05002, 0.01832, 0.02314, -0.01361] - note: |- - Reaction index: Chemkin #968; RMG #8513 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(1397); -- equation: C8H11O(12) <=> H_rad(19) + C8H10O(1397) # Reaction 969 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.874, -0.1188, -0.2161, -0.04279] - - [7.483, 1.191, -8.87e-03, 0.02265] - - [0.5143, 0.2315, -0.02031, 0.01695] - - [-0.02243, 0.1581, -0.01864, -8.343e-03] - - [-0.1656, 0.1062, 0.02437, -0.02298] - - [-0.1133, 0.02955, 0.03279, -0.01053] - note: |- - Reaction index: Chemkin #969; RMG #8653 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(1397); -- equation: C8H11O(14) <=> H_rad(19) + C8H10O(1397) # Reaction 970 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.134, -0.6921, 0.02667, 0.01608] - - [6.92, 1.071, -0.247, 0.01723] - - [0.0711, 0.6461, -0.0686, -0.02985] - - [-0.2186, 0.2885, 8.835e-03, -0.01612] - - [-0.1816, 0.1135, 0.01998, -9.378e-03] - - [-0.09722, 0.02152, 0.0189, -6.16e-03] - note: |- - Reaction index: Chemkin #970; RMG #8791 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(1397); -- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 971 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.155, -1.547, -0.1073, -1.741e-03] - - [2.381, 0.7236, -0.1468, -0.01455] - - [0.1105, 0.3537, -0.02449, -0.02624] - - [-0.1595, 0.08256, 0.03933, -0.01854] - - [-0.01436, -3.675e-03, 0.03351, -3.303e-03] - - [0.04735, 5.203e-03, 0.01027, 3.286e-03] - note: |- - Reaction index: Chemkin #971; RMG #8961 - PDep reaction: PDepNetwork #42 - Flux pairs: 2BF_radical_1(4), C8H10O(1397); O2(16), hydroperoxyl(17); -- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 972 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.988, -1.394, -0.08815, -4.754e-03] - - [2.115, 0.9344, -0.09677, -0.01848] - - [-0.04394, 0.3941, 0.02989, -0.02099] - - [-0.2018, 0.03265, 0.06815, -3.847e-03] - - [-0.01677, -0.05092, 0.03334, 0.01032] - - [0.04602, -0.01475, 1.025e-03, 8.821e-03] - note: |- - Reaction index: Chemkin #972; RMG #8971 - PDep reaction: PDepNetwork #43 - Flux pairs: 2BF_radical_2(6), C8H10O(1397); O2(16), hydroperoxyl(17); -- equation: hydroperoxyl(17) + C8H10O(1397) <=> 2BF_peroxyl_1(5) # Reaction 973 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.414, 0.2895, -0.07368, -2.234e-04] - - [2.936, 0.5136, -0.1229, -4.226e-03] - - [-0.01857, 0.356, -0.06701, -0.01138] - - [-0.106, 0.1889, -0.01447, -0.0145] - - [-0.06493, 0.07431, 0.0124, -0.01121] - - [-0.03065, 0.02185, 0.01567, -5.228e-03] - note: |- - Reaction index: Chemkin #973; RMG #49686 - PDep reaction: PDepNetwork #512 - Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(1397), 2BF_peroxyl_1(5); -- equation: hydroperoxyl(17) + C8H10O(1397) <=> 2BF_peroxyl_2(7) # Reaction 974 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.475, 0.4014, -0.06049, -4.743e-03] - - [2.786, 0.7016, -0.09348, -0.01144] - - [-0.2399, 0.4616, -0.03336, -0.01371] - - [-0.2109, 0.2154, 0.01613, -0.011] - - [-0.1051, 0.05757, 0.03198, -3.993e-03] - - [-0.04117, -3.598e-03, 0.02318, 1.94e-03] - note: |- - Reaction index: Chemkin #974; RMG #49676 - PDep reaction: PDepNetwork #511 - Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(1397), 2BF_peroxyl_2(7); -- equation: C8H11O(1442) <=> H_rad(19) + C8H10O(1397) # Reaction 975 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.779, 0.5009, 0.04061, 0.02332] - - [11.59, 0.378, -0.1538, 6.756e-03] - - [-0.05682, 0.2798, -0.09982, -7.316e-03] - - [-0.187, 0.1863, -0.0349, -0.01283] - - [-0.1533, 0.1062, 3.574e-03, -0.01803] - - [-0.07316, 0.04042, 0.0169, -0.01395] - note: |- - Reaction index: Chemkin #975; RMG #13932 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), H_rad(19); C8H11O(1442), C8H10O(1397); -- equation: C8H11O(1433) <=> H_rad(19) + C8H10O(1397) # Reaction 976 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.795, 0.1052, -0.1774, -0.04231] - - [10.51, 0.5431, -0.08761, 0.01697] - - [-0.1428, 0.3878, -0.05247, -1.095e-03] - - [-0.1339, 0.2449, -4.329e-03, -9.013e-03] - - [-0.09073, 0.101, 9.938e-03, -0.01436] - - [-0.05086, 0.01896, 0.01404, -0.0115] - note: |- - Reaction index: Chemkin #976; RMG #14157 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), H_rad(19); C8H11O(1433), C8H10O(1397); -- equation: C3H6(177) + C5H5O(1326) <=> H_rad(19) + C8H10O(1397) # Reaction 977 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.643, -0.6002, -0.2185, -0.01962] - - [9.869, 0.5925, 0.1576, -0.02674] - - [0.2138, -5.842e-03, 0.05107, 0.03372] - - [0.06023, -4.233e-03, 1.158e-04, 7.992e-03] - - [0.02653, 0.01579, 3.798e-03, -8.987e-04] - - [1.394e-03, -2.264e-03, 1.239e-03, 1.175e-03] - note: |- - Reaction index: Chemkin #977; RMG #15468 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C8H10O(1397); C3H6(177), H_rad(19); -- equation: hydroperoxyl(17) + C8H10O(1397) <=> hydroperoxyl(17) + C8H10O(1422) # Reaction 978 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6243, -1.403, -0.08164, -5.514e-03] - - [6.986, 0.9366, -0.09345, -0.01736] - - [0.1296, 0.4154, 0.02468, -0.019] - - [-0.1807, 0.04355, 0.06711, -4.105e-03] - - [-4.512e-03, -0.05679, 0.03653, 9.658e-03] - - [0.05655, -0.02353, 2.46e-03, 9.272e-03] - note: |- - Reaction index: Chemkin #978; RMG #49677 - PDep reaction: PDepNetwork #511 - Flux pairs: C8H10O(1397), C8H10O(1422); hydroperoxyl(17), hydroperoxyl(17); -- equation: hydroperoxyl(17) + C8H10O(1374) <=> hydroperoxyl(17) + C8H10O(1397) # Reaction 979 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.458, -1.557, -0.09956, -3.297e-03] - - [6.226, 0.7232, -0.1419, -0.01456] - - [0.374, 0.379, -0.03116, -0.02411] - - [-0.1245, 0.1029, 0.03568, -0.01859] - - [-9.252e-04, -2.676e-03, 0.03687, -4.679e-03] - - [0.05779, -2.67e-03, 0.0142, 3.15e-03] - note: |- - Reaction index: Chemkin #979; RMG #36184 - PDep reaction: PDepNetwork #381 - Flux pairs: C8H10O(1374), C8H10O(1397); hydroperoxyl(17), hydroperoxyl(17); -- equation: C8H10O(1374) <=> C8H10O(1397) # Reaction 980 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.13, 1.787, -0.4836, 0.03137] - - [24.61, 0.872, 0.0651, -0.08009] - - [-0.5765, 0.2563, 0.06607, -4.046e-03] - - [-0.3536, 0.1214, 0.01772, 4.701e-03] - - [-0.2553, 0.09852, 4.508e-03, -3.359e-03] - - [-0.1651, 0.05035, 8.559e-03, -2.521e-03] - note: |- - Reaction index: Chemkin #980; RMG #36863 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(1397); -- equation: C8H10O(1374) <=> C8H10O(8037) # Reaction 981 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.7, 1.632, -0.5479, 8.542e-03] - - [24.8, 0.8271, 0.07783, -0.06087] - - [-0.6652, 0.1997, 0.05034, -5.252e-03] - - [-0.4933, 0.1178, 0.02112, 7.393e-03] - - [-0.3046, 0.1086, 8.641e-03, -1.534e-03] - - [-0.1546, 0.05771, 8.115e-03, -3.349e-03] - note: |- - Reaction index: Chemkin #981; RMG #44907 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(8037); -- equation: C8H10O(8037) <=> C8H10O(1397) # Reaction 982 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.016, 0.86, -0.168, 5.989e-04] - - [2.729, 1.0, -0.07499, -0.04409] - - [-0.3888, 0.3007, 0.05721, -0.01597] - - [-0.2021, 0.08882, 0.03006, 9.107e-03] - - [-0.139, 0.06185, 2.258e-03, 7.037e-03] - - [-0.09211, 0.0407, -2.71e-03, 2.293e-03] - note: |- - Reaction index: Chemkin #982; RMG #45169 - PDep reaction: PDepNetwork #492 - Flux pairs: C8H10O(8037), C8H10O(1397); -- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1) # Reaction 983 - rate-constant: {A: 4.2106e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #983; RMG #45932 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 4.0 -- equation: 2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1) # Reaction 984 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #984; RMG #45933 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1) # Reaction 985 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #985; RMG #45938 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1) # Reaction 986 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.163} - note: |- - Reaction index: Chemkin #986; RMG #45943 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(1397) + 2BF(1) # Reaction 987 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.107} - note: |- - Reaction index: Chemkin #987; RMG #45944 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(1397) + 2BF(1) # Reaction 988 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #988; RMG #45949 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(1397) + 2BF(1) # Reaction 989 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #989; RMG #45950 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O(10) <=> C8H10O(1397) + 2BF(1) # Reaction 990 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #990; RMG #45955 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O(10) <=> C8H10O(1397) + 2BF(1) # Reaction 991 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #991; RMG #45956 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O(12) <=> C8H10O(1397) + 2BF(1) # Reaction 992 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #992; RMG #45961 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O(12) <=> C8H10O(1397) + 2BF(1) # Reaction 993 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #993; RMG #45962 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O(14) <=> C8H10O(1397) + 2BF(1) # Reaction 994 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #994; RMG #45967 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O(14) <=> C8H10O(1397) + 2BF(1) # Reaction 995 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #995; RMG #45968 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(3457) # Reaction 996 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [13.2, 0.3438, -0.06436, 2.052e-03] - - [-0.953, 0.5732, -0.09185, -2.543e-03] - - [-0.4647, 0.3328, -0.02564, -9.493e-03] - - [-0.2204, 0.127, 0.01367, -7.092e-03] - - [-0.09047, 0.02404, 0.01732, -7.32e-04] - - [-0.03685, -1.865e-03, 7.121e-03, 2.298e-03] - note: |- - Reaction index: Chemkin #996; RMG #26002 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); -- equation: C6H8O(4572) <=> C6H8O(3457) # Reaction 997 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.604, 0.7423, -0.1207, 0.01188] - - [3.474, 1.074, -0.1229, -0.01461] - - [-0.6522, 0.4742, 0.03004, -0.01704] - - [-0.543, 0.1038, 0.05015, -2.028e-03] - - [-0.2841, -4.979e-03, 0.02028, 6.128e-03] - - [-0.1113, -7.376e-03, -3.805e-04, 2.76e-03] - note: |- - Reaction index: Chemkin #997; RMG #38314 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(3457); -- equation: C6H8O(5069) <=> C6H8O(3457) # Reaction 998 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.041, 0.5488, -0.09208, 0.01455] - - [7.542, 0.8151, -0.122, -7.031e-03] - - [-0.2694, 0.4144, 5.589e-03, -0.01131] - - [-0.4414, 0.1149, 0.0399, -5.056e-03] - - [-0.3421, 1.383e-03, 0.02563, 3.308e-03] - - [-0.1689, -0.01193, 6.107e-03, 3.761e-03] - note: |- - Reaction index: Chemkin #998; RMG #38373 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(3457); -- equation: C6H8O(4568) <=> C6H8O(3457) # Reaction 999 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.7846, 0.5629, -0.08652, 0.01784] - - [7.247, 0.8076, -0.1316, -0.01202] - - [-0.2526, 0.4206, 9.284e-03, -9.951e-03] - - [-0.4626, 0.1146, 0.04047, -4.815e-03] - - [-0.3469, 5.169e-04, 0.02519, 3.192e-03] - - [-0.1633, -0.01193, 5.903e-03, 3.733e-03] - note: |- - Reaction index: Chemkin #999; RMG #38432 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(3457); -- equation: C6H8O(3457) <=> C6H8O(3458) # Reaction 1000 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.863, 0.4134, -0.09717, 5.949e-03] - - [12.97, 0.6644, -0.1297, -4.951e-03] - - [-0.4255, 0.3726, -0.03695, -0.01686] - - [-0.2587, 0.1462, 0.01102, -0.01185] - - [-0.1107, 0.03679, 0.01639, -2.503e-03] - - [-0.03848, 5.913e-03, 7.198e-03, 1.861e-03] - note: |- - Reaction index: Chemkin #1000; RMG #46221 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(3458); -- equation: C6H8O(5080) <=> C6H8O(3457) # Reaction 1001 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.895, -0.02919, -0.3349, -0.02599] - - [8.024, 1.142, -0.02596, -0.01952] - - [-0.356, 0.3449, -3.291e-03, 2.251e-03] - - [-0.4613, 0.07823, 0.02515, -4.155e-03] - - [-0.326, 0.02312, 0.03113, 1.917e-03] - - [-0.1655, 0.0136, 0.01585, 4.202e-03] - note: |- - Reaction index: Chemkin #1001; RMG #40362 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(3457); -- equation: C6H8O(3457) <=> C6H8O(4569) # Reaction 1002 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.682, -1.077, -0.1125, 0.0263] - - [14.71, 1.33, -0.1294, -7.902e-03] - - [-0.3189, 0.5437, -0.0294, -0.04624] - - [-0.4634, 0.08073, -0.01889, -0.0375] - - [-0.2359, -6.217e-03, 2.723e-04, -4.281e-03] - - [-0.05917, 0.03746, 0.02892, 0.01703] - note: |- - Reaction index: Chemkin #1002; RMG #46342 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(4569); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(3457) # Reaction 1003 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [13.22, 0.3467, -0.06681, 7.589e-04] - - [-0.9232, 0.5789, -0.09654, -4.97e-03] - - [-0.4384, 0.3378, -0.02959, -0.01156] - - [-0.1988, 0.1308, 0.01083, -8.696e-03] - - [-0.07404, 0.02653, 0.01557, -1.834e-03] - - [-0.02534, -4.12e-04, 6.146e-03, 1.661e-03] - note: |- - Reaction index: Chemkin #1003; RMG #43485 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(3457); C5H5O(1326), C6H8O(3457); -- equation: C8H10O(1397) <=> C8H10O(1422) # Reaction 1004 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.46, 1.385, -0.3326, 0.04684] - - [22.96, 1.219, -0.01346, -0.0647] - - [-1.049, 0.3709, 0.09298, -0.02175] - - [-0.5008, 0.04868, 0.04433, 2.51e-03] - - [-0.2189, 0.01147, -2.817e-03, 2.596e-04] - - [-0.1029, 0.02787, -9.905e-03, -3.56e-03] - note: |- - Reaction index: Chemkin #1004; RMG #46764 - PDep reaction: PDepNetwork #491 - Flux pairs: C8H10O(1397), C8H10O(1422); -- equation: C8H10O(1884) <=> C8H10O(1422) # Reaction 1005 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.39, 2.772, -0.1156, 0.01563] - - [-0.1897, 0.9782, -0.02699, -0.02586] - - [-0.9023, 0.2894, 0.07898, -0.01695] - - [-0.3726, -0.03799, 0.04653, 8.839e-03] - - [-0.1115, -0.07081, -2.544e-03, 0.01026] - - [-0.0363, -0.01599, -0.01394, 6.605e-04] - note: |- - Reaction index: Chemkin #1005; RMG #47741 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(1422); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1884) # Reaction 1006 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.25, 0.582, -0.4351, -0.03975] - - [22.2, 1.38, 0.2659, -0.05159] - - [0.09836, 0.06671, 0.1634, 0.05875] - - [-0.1321, -0.1201, -0.0324, 0.01736] - - [-9.812e-03, 7.686e-03, -0.02105, -0.01425] - - [-1.306e-03, 0.0232, 0.01031, 2.448e-04] - note: |- - Reaction index: Chemkin #1006; RMG #23822 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(1884); C6H6O(1445), C8H10O(1884); -- equation: C8H10O(1374) <=> C8H10O(1884) # Reaction 1007 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.38, 2.295, -0.4507, -0.01139] - - [27.26, 1.195, 0.1574, -0.08012] - - [2.231e-03, 0.1623, 0.08968, 0.02832] - - [-0.2665, -3.4e-03, 0.02068, 0.01562] - - [-0.2109, 0.03503, 0.01707, -3.371e-03] - - [-0.1445, 0.03068, 0.01635, -5.154e-04] - note: |- - Reaction index: Chemkin #1007; RMG #44918 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(1884); -- equation: C8H10O(1884) <=> C8H10O(1397) # Reaction 1008 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.13, 2.799, -0.2139, 0.02527] - - [-1.218, 0.6505, -3.246e-03, -0.05505] - - [-0.5564, 0.2265, 0.05343, -0.01413] - - [-0.313, 0.07815, 0.03315, 4.894e-03] - - [-0.2005, 0.04076, 0.01473, 4.693e-03] - - [-0.1219, 0.01486, 9.859e-03, 2.323e-03] - note: |- - Reaction index: Chemkin #1008; RMG #47740 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(1397); -- equation: C8H10O(1884) <=> C8H10O(8037) # Reaction 1009 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.578, 2.644, -0.3002, -0.01059] - - [-1.048, 0.6809, 0.03292, -0.03266] - - [-0.6605, 0.1855, 0.03776, -0.01558] - - [-0.466, 0.08758, 0.03773, 7.071e-03] - - [-0.2602, 0.05798, 0.02062, 6.544e-03] - - [-0.1182, 0.02306, 0.01012, 1.403e-03] - note: |- - Reaction index: Chemkin #1009; RMG #47786 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(8037); -- equation: C8H10O(8037) <=> C8H10O(1422) # Reaction 1010 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.4, 1.346, -0.4389, 0.01257] - - [21.68, 1.227, 0.0169, -0.04195] - - [-1.191, 0.3313, 0.07172, -0.02153] - - [-0.6403, 0.05862, 0.05069, 5.451e-03] - - [-0.2672, 0.02708, 7.942e-03, 5.186e-03] - - [-0.0983, 0.03251, -6.755e-03, -8.604e-04] - note: |- - Reaction index: Chemkin #1010; RMG #47639 - PDep reaction: PDepNetwork #492 - Flux pairs: C8H10O(8037), C8H10O(1422); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1397) # Reaction 1011 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.99, -0.1311, -0.6215, -0.05715] - - [19.69, 1.633, 0.2774, -0.05223] - - [-0.769, 0.1874, 0.1578, 0.03413] - - [-0.4599, -0.02373, 0.0251, 0.01911] - - [-0.1943, 0.04943, 3.326e-03, -2.664e-03] - - [-0.07305, 0.04924, 0.01055, -2.215e-03] - note: |- - Reaction index: Chemkin #1011; RMG #47487 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(1397); C6H6O(1445), C8H10O(1397); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8037) # Reaction 1012 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.61, -0.272, -0.6803, -0.07789] - - [19.86, 1.619, 0.2727, -0.04462] - - [-0.8791, 0.1691, 0.1428, 0.02717] - - [-0.6326, -0.01606, 0.03259, 0.0228] - - [-0.2698, 0.05865, 8.196e-03, 2.219e-04] - - [-0.07627, 0.05863, 0.01192, -2.797e-03] - note: |- - Reaction index: Chemkin #1012; RMG #47488 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(8037); C6H6O(1445), C8H10O(8037); -- equation: C8H10O(1374) <=> C8H10O(1422) # Reaction 1013 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.78, 1.255, -0.6162, 0.0127] - - [26.29, 1.848, 0.1936, -0.102] - - [-0.5266, 0.1461, 0.1185, 0.02826] - - [-0.3001, -0.05987, -0.01087, 0.01329] - - [-0.106, 0.05557, -5.78e-03, -0.0111] - - [-0.09027, 0.06662, 0.01774, -5.442e-03] - note: |- - Reaction index: Chemkin #1013; RMG #47579 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(1422); -- equation: C8H10O(1397) <=> C8H10O(8367) # Reaction 1014 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.963, -0.3248, -0.4087, -0.1109] - - [15.87, 0.9478, 0.07467, 0.04011] - - [-0.5448, 0.2897, -0.07009, 8.743e-03] - - [-0.3308, 0.2361, -2.004e-05, -5.448e-03] - - [-0.1848, 0.1465, 0.02996, 2.259e-03] - - [-0.1161, 0.05345, 0.01283, 1.14e-03] - note: |- - Reaction index: Chemkin #1014; RMG #46323 - PDep reaction: PDepNetwork #491 - Flux pairs: C8H10O(1397), C8H10O(8367); -- equation: C8H10O(8231) <=> C8H10O(1397) # Reaction 1015 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.135, 1.501, -0.3322, -0.1364] - - [14.37, 0.6267, 0.164, 0.01525] - - [-0.5973, 0.1606, -0.03098, 0.01051] - - [-0.4073, 0.1768, 0.01053, 4.869e-03] - - [-0.2607, 0.11, 0.03248, 7.004e-03] - - [-0.1402, 0.03071, 0.01493, 2.807e-03] - note: |- - Reaction index: Chemkin #1015; RMG #75523 - PDep reaction: PDepNetwork #510 - Flux pairs: C8H10O(8231), C8H10O(1397); -- equation: C8H10O(8231) <=> C8H10O(8367) # Reaction 1016 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.854, 0.742, -0.1638, 3.77e-03] - - [2.906, 0.8892, -0.09633, -0.03803] - - [-0.3029, 0.2646, 0.0499, -0.02052] - - [-0.1486, 0.05885, 0.03809, 6.613e-03] - - [-0.1015, 0.03536, 9.17e-03, 9.267e-03] - - [-0.069, 0.0237, 2.134e-04, 5.437e-03] - note: |- - Reaction index: Chemkin #1016; RMG #48195 - PDep reaction: PDepNetwork #510 - Flux pairs: C8H10O(8231), C8H10O(8367); -- equation: R1_44(40) + C5H5O(1326) <=> H_rad(19) + C6H7O(1777) # Reaction 1017 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.291, -1.472, -0.328, -0.06087] - - [7.038, 0.8636, -7.568e-03, -8.081e-03] - - [-0.1384, 0.1151, 0.04488, -5.531e-03] - - [-0.3566, -0.05988, 0.0319, 7.473e-03] - - [-0.2168, -0.03523, 2.855e-03, 7.83e-03] - - [-0.08737, 4.525e-03, -3.91e-03, 1.579e-03] - note: |- - Reaction index: Chemkin #1017; RMG #48398 - PDep reaction: PDepNetwork #228 - Flux pairs: C5H5O(1326), C6H7O(1777); R1_44(40), H_rad(19); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1621) # Reaction 1018 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.324, -0.02776, -0.01884, -0.01007] - - [11.32, 0.02377, 0.01609, 8.554e-03] - - [0.3021, 5.929e-03, 3.98e-03, 2.082e-03] - - [0.06417, -3.743e-03, -2.493e-03, -1.282e-03] - - [1.913e-03, -2.476e-03, -1.663e-03, -8.709e-04] - - [-0.01158, -3.516e-04, -2.506e-04, -1.469e-04] - note: |- - Reaction index: Chemkin #1018; RMG #48467 - PDep reaction: PDepNetwork #58 - Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); -- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(28) + C8H10O(1397) # Reaction 1019 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1019; RMG #49400 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1397); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(28) + C8H10O(1397) # Reaction 1020 - rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} - note: |- - Reaction index: Chemkin #1020; RMG #49401 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1397); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + C4H3O2(7266) <=> C4H3O4(7617) # Reaction 1021 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.818, -0.1338, -0.1949, -7.897e-03] - - [-0.09976, 0.9283, 0.0519, 0.0122] - - [-0.108, 0.1502, -0.03502, 4.229e-03] - - [-0.03655, 0.07665, -0.011, -0.01494] - - [-0.01988, 0.05236, 0.01668, -7.512e-03] - - [-0.02171, 0.02384, 0.01201, -2.027e-05] - note: |- - Reaction index: Chemkin #1021; RMG #42164 - PDep reaction: PDepNetwork #429 - Flux pairs: O2(16), C4H3O4(7617); C4H3O2(7266), C4H3O4(7617); -- equation: C4H3O4(7310) <=> C4H3O4(7617) # Reaction 1022 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.494, 0.9585, -3.005e-03, -0.03277] - - [3.197, 1.178, -5.834e-03, -0.01198] - - [-0.5766, 0.4449, -0.06624, 0.02135] - - [-0.1181, 0.1405, -0.05949, 0.01485] - - [-6.442e-03, 0.03327, -0.01437, 6.245e-03] - - [-0.01133, -4.903e-03, 0.01166, 7.092e-04] - note: |- - Reaction index: Chemkin #1022; RMG #43128 - PDep reaction: PDepNetwork #447 - Flux pairs: C4H3O4(7310), C4H3O4(7617); -- equation: C8H12O2(3210) <=> C8H12O2(3585) # Reaction 1023 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.34, 0.6144, -0.3086, -3.76e-04] - - [19.29, 1.434, 0.09574, -0.04617] - - [-0.2208, 0.1656, 0.04179, 9.112e-03] - - [-0.2733, -4.062e-03, 1.58e-03, 0.01621] - - [-0.1427, 0.02449, -9.827e-03, 9.777e-03] - - [-0.0749, 0.04574, -8.853e-03, 2.874e-04] - note: |- - Reaction index: Chemkin #1023; RMG #20740 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), C8H12O2(3585); -- equation: C8H12O2(2847) <=> C8H12O2(3585) # Reaction 1024 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.1, 1.037, -0.3908, -0.03049] - - [19.78, 1.613, -0.04427, -0.0369] - - [-0.8843, 0.491, 0.04721, -0.02608] - - [-0.6546, 0.1145, 0.05303, 9.225e-03] - - [-0.3409, 0.02852, 0.02088, 9.712e-03] - - [-0.1488, 0.01436, 6.644e-03, -9.807e-04] - note: |- - Reaction index: Chemkin #1024; RMG #20887 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), C8H12O2(3585); -- equation: C8H12O2(2871) <=> C8H12O2(3585) # Reaction 1025 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.95, 1.404, -0.2151, 0.02257] - - [19.13, 1.542, -0.1144, -0.0649] - - [-0.7071, 0.6154, 0.08059, -0.03536] - - [-0.561, 0.1553, 0.06584, 9.232e-03] - - [-0.2431, 0.02246, 0.01593, 8.409e-03] - - [-0.06954, 7.668e-04, 2.554e-03, -5.561e-04] - note: |- - Reaction index: Chemkin #1025; RMG #20995 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(3585); -- equation: C8H12O2(3189) <=> C8H12O2(3585) # Reaction 1026 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.746, 2.539, -0.292, -2.042e-03] - - [6.262, 1.336, 0.1279, -0.05156] - - [-0.5139, 0.08465, 0.07112, 5.408e-03] - - [-0.299, -0.0741, 0.02332, 0.01407] - - [-0.1136, -0.02749, 4.443e-03, 9.345e-03] - - [-0.04758, 0.01398, -1.754e-03, 1.067e-03] - note: |- - Reaction index: Chemkin #1026; RMG #22504 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(3585); -- equation: C8H12O2(3601) <=> C8H12O2(3585) # Reaction 1027 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.928, 2.405, -0.3065, 2.903e-03] - - [10.58, 1.345, 0.1083, -0.057] - - [-0.4826, 0.1445, 0.07339, 2.186e-03] - - [-0.3955, -0.04946, 0.02463, 0.01077] - - [-0.2074, -0.02522, 7.306e-03, 7.251e-03] - - [-0.06835, 6.098e-03, 1.714e-03, 1.778e-03] - note: |- - Reaction index: Chemkin #1027; RMG #22902 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(3585); -- equation: C8H12O2(3525) <=> C8H12O2(3585) # Reaction 1028 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.57, 2.753, -0.1647, 4.731e-03] - - [18.84, 0.821, -0.04972, -0.0528] - - [-0.4226, 0.2443, 0.04691, -0.01022] - - [-0.1942, -9.424e-04, 0.03905, 0.0134] - - [-0.09961, -0.02792, 0.01622, 7.622e-03] - - [-0.08084, 3.601e-03, 5.026e-03, 1.563e-04] - note: |- - Reaction index: Chemkin #1028; RMG #24070 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), C8H12O2(3585); -- equation: C8H12O2(4192) <=> C8H12O2(3585) # Reaction 1029 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.87, 1.27, -0.3285, 0.03801] - - [19.67, 1.4, -0.1661, -0.0579] - - [-0.3665, 0.3579, 0.07632, -0.03496] - - [-0.3134, -0.02263, 0.065, 7.385e-03] - - [-0.1506, -0.01475, 8.253e-03, 0.01046] - - [-0.08047, 0.04267, -6.625e-03, -7.938e-04] - note: |- - Reaction index: Chemkin #1029; RMG #25480 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), C8H12O2(3585); -- equation: O(26) + H_rad(19) + M <=> OH(18) + M # Reaction 1030 - type: three-body - rate-constant: {A: 6.75e+18, b: -1.0, Ea: 0.0} - efficiencies: {H2O(27): 5.0, H2(23): 2.5, CO(108): 1.9, O2(16): 0.0} - note: |- - Reaction index: Chemkin #1030; RMG #9 - Library reaction: primaryH2O2 - Flux pairs: O(26), OH(18); H_rad(19), OH(18); -- equation: O(26) + O2(16) + H_rad(19) <=> O2(16) + OH(18) # Reaction 1031 - rate-constant: {A: 7.35e+22, b: -1.835, Ea: 0.8} - note: |- - Reaction index: Chemkin #1031; RMG #10 - Library reaction: primaryH2O2 - Flux pairs: O2(16), O2(16); H_rad(19), OH(18); O(26), OH(18); -- equation: O2(16) + H_rad(19) <=> O(26) + OH(18) # Reaction 1032 - rate-constant: {A: 1.04e+14, b: 0.0, Ea: 15.286} - note: |- - Reaction index: Chemkin #1032; RMG #15 - Library reaction: primaryH2O2 - Flux pairs: O2(16), OH(18); H_rad(19), O(26); -- equation: O(26) + O(26) + M <=> O2(16) + M # Reaction 1033 - type: three-body - rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} - efficiencies: {N2: 2.0, H2O(27): 5.0, O(26): 28.8, O2(16): 8.0} - note: |- - Reaction index: Chemkin #1033; RMG #18 - Library reaction: primaryH2O2 - Flux pairs: O(26), O2(16); O(26), O2(16); -- equation: O(26) + H2O2(28) <=> OH(18) + hydroperoxyl(17) # Reaction 1034 - rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3.97} - note: |- - Reaction index: Chemkin #1034; RMG #26 - Library reaction: primaryH2O2 - Flux pairs: H2O2(28), hydroperoxyl(17); O(26), OH(18); -- equation: O(26) + H2(23) <=> H_rad(19) + OH(18) # Reaction 1035 - rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6.292} - note: |- - Reaction index: Chemkin #1035; RMG #28 - Library reaction: primaryH2O2 - Flux pairs: O(26), OH(18); H2(23), H_rad(19); -- equation: O(26) + hydroperoxyl(17) <=> O2(16) + OH(18) # Reaction 1036 - rate-constant: {A: 2.85e+10, b: 1.0, Ea: -0.724} - note: |- - Reaction index: Chemkin #1036; RMG #30 - Library reaction: primaryH2O2 - Flux pairs: hydroperoxyl(17), O2(16); O(26), OH(18); -- equation: O(26) + OH(18) + M <=> hydroperoxyl(17) + M # Reaction 1037 - type: three-body - rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1037; RMG #48 - Library reaction: primaryH2O2 - Flux pairs: O(26), hydroperoxyl(17); OH(18), hydroperoxyl(17); -- equation: O(26) + C2H4(103) <=> H_rad(19) + CH3CO(104) # Reaction 1038 - rate-constant: {A: 8.658438e+12, b: -0.484, Ea: 1.958} - note: |- - Reaction index: Chemkin #1038; RMG #160 - Library reaction: C2H4+O_Klipp2017 - Flux pairs: C2H4(103), CH3CO(104); O(26), H_rad(19); -- equation: O(26) + C2H4(103) <=> H_rad(19) + CH2CHO(73) # Reaction 1039 - rate-constant: {A: 9.150846e+09, b: 0.948, Ea: 1.724} - note: |- - Reaction index: Chemkin #1039; RMG #161 - Library reaction: C2H4+O_Klipp2017 - Flux pairs: C2H4(103), CH2CHO(73); O(26), H_rad(19); -- equation: O(26) + C2H4(103) <=> H2(23) + CH2CO(107) # Reaction 1040 - rate-constant: {A: 1.124019e+17, b: -1.831, Ea: 3.18} - note: |- - Reaction index: Chemkin #1040; RMG #164 - Library reaction: C2H4+O_Klipp2017 - Flux pairs: C2H4(103), CH2CO(107); O(26), H2(23); -- equation: O(26) + C2H4(103) <=> CO(108) + P1_44(41) # Reaction 1041 - rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1041; RMG #165 - Library reaction: C2H4+O_Klipp2017 - Flux pairs: C2H4(103), CO(108); O(26), P1_44(41); -- equation: O(26) + P1_44(41) <=> OH(18) + R1_44(40) # Reaction 1042 - rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8.6} - note: |- - Reaction index: Chemkin #1042; RMG #245 - Library reaction: CurranPentane - Flux pairs: P1_44(41), R1_44(40); O(26), OH(18); -- equation: O(26) + R1_44(40) <=> H_rad(19) + CH2O(86) # Reaction 1043 - rate-constant: {A: 5.54e+13, b: 0.05, Ea: -0.136} - note: |- - Reaction index: Chemkin #1043; RMG #262 - Library reaction: CurranPentane - Flux pairs: R1_44(40), CH2O(86); O(26), H_rad(19); -- equation: O(26) + CH3CO(104) <=> OH(18) + CH2CO(107) # Reaction 1044 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1044; RMG #373 - Library reaction: CurranPentane - Flux pairs: CH3CO(104), CH2CO(107); O(26), OH(18); -- equation: O(26) + C3H6(177) => H_rad(19) + R1_44(40) + CH2CO(107) # Reaction 1045 - rate-constant: {A: 3.05e+06, b: 1.88, Ea: 0.183} - note: |- - Reaction index: Chemkin #1045; RMG #744 - Library reaction: CurranPentane - Flux pairs: C3H6(177), CH2CO(107); O(26), H_rad(19); O(26), R1_44(40); -- equation: O(26) + R1_44(40) <=> H_rad(19) + H2(23) + CO(108) # Reaction 1046 - rate-constant: {A: 2.384e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1046; RMG #3235 - Library reaction: FFCM1(-) - Flux pairs: R1_44(40), CO(108); O(26), H_rad(19); O(26), H2(23); -- equation: O(26) + CH2CO(107) <=> CO(108) + CH2O(86) # Reaction 1047 - rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} - note: |- - Reaction index: Chemkin #1047; RMG #3263 - Library reaction: FFCM1(-) - Flux pairs: CH2CO(107), CH2O(86); O(26), CO(108); -- equation: O(26) + C2H5(127) <=> CH2O(86) + R1_44(40) # Reaction 1048 - rate-constant: {A: 4.42e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1048; RMG #3283 - Library reaction: FFCM1(-) - Flux pairs: C2H5(127), CH2O(86); O(26), R1_44(40); -- equation: O(26) + C2H5(127) <=> OH(18) + C2H4(103) # Reaction 1049 - rate-constant: {A: 2.94e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1049; RMG #3284 - Library reaction: FFCM1(-) - Flux pairs: C2H5(127), C2H4(103); O(26), OH(18); -- equation: O(26) + CH2O(86) <=> H_rad(19) + OH(18) + CO(108) # Reaction 1050 - rate-constant: {A: 2.5e+21, b: -1.903, Ea: 22.674} - note: |- - Reaction index: Chemkin #1050; RMG #3296 - Library reaction: NOx2018 - Flux pairs: CH2O(86), CO(108); O(26), H_rad(19); O(26), OH(18); -- equation: O(26) + C2H4(103) <=> H_rad(19) + CO(108) + R1_44(40) # Reaction 1051 - rate-constant: {A: 3.5e+27, b: -4.19, Ea: 22.819} - note: |- - Reaction index: Chemkin #1051; RMG #3337 - Library reaction: NOx2018 - Flux pairs: C2H4(103), CO(108); O(26), H_rad(19); O(26), R1_44(40); -- equation: hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73) # Reaction 1052 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 5.5, b: 1.19, Ea: 12.88} - - {P: 0.1 atm, A: 1.1e+08, b: 0.77, Ea: 13.6} - - {P: 0.316 atm, A: 1.2e+07, b: 1.09, Ea: 13.05} - - {P: 1.0 atm, A: 3.0e+07, b: 0.98, Ea: 13.31} - - {P: 3.16 atm, A: 2.0e+74, b: -16.33, Ea: 109.2} - - {P: 10.0 atm, A: 7.5e+14, b: -1.17, Ea: 18.35} - - {P: 31.6 atm, A: 8.6e+18, b: -2.27, Ea: 22.23} - - {P: 100.0 atm, A: 5.8e+18, b: -2.09, Ea: 24.35} - note: |- - Reaction index: Chemkin #1052; RMG #3345 - Library reaction: NOx2018 -- equation: hydroperoxyl(17) + hcch(101) <=> O(26) + CH2CHO(73) # Reaction 1053 - duplicate: true - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.01 atm, A: 2.9e-04, b: 4.16, Ea: 7.736} - - {P: 0.1 atm, A: 6100.0, b: 3.81, Ea: 8.394} - - {P: 0.316 atm, A: 5.4e-04, b: 4.09, Ea: 8.044} - - {P: 1.0 atm, A: 2.5e-04, b: 4.19, Ea: 8.203} - - {P: 3.16 atm, A: 6.6e+04, b: 1.85, Ea: 12.36} - - {P: 10.0 atm, A: 0.29, b: 3.38, Ea: 10.59} - - {P: 31.6 atm, A: 2.0, b: 3.17, Ea: 11.74} - - {P: 100.0 atm, A: 0.11, b: 3.52, Ea: 11.98} - note: |- - Reaction index: Chemkin #1053; RMG #3345 - Library reaction: NOx2018 -- equation: O(26) + CH2CHO(73) <=> H_rad(19) + CO(108) + CH2O(86) # Reaction 1054 - rate-constant: {A: 3.0e+23, b: -2.473, Ea: 19.927} - note: |- - Reaction index: Chemkin #1054; RMG #3427 - Library reaction: NOx2018 - Flux pairs: CH2CHO(73), CH2O(86); O(26), H_rad(19); O(26), CO(108); -- equation: O(26) + CH2CHO(73) <=> OH(18) + CH2CO(107) # Reaction 1055 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.0} - note: |- - Reaction index: Chemkin #1055; RMG #4281 - Library reaction: JetSurF2.0 - Flux pairs: CH2CHO(73), CH2CO(107); O(26), OH(18); -- equation: O(26) + NC3H7(175) <=> CH2O(86) + C2H5(127) # Reaction 1056 - rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1056; RMG #4316 - Library reaction: JetSurF2.0 - Flux pairs: NC3H7(175), C2H5(127); O(26), CH2O(86); -- equation: O(26) + PC4H9(264) <=> CH2O(86) + NC3H7(175) # Reaction 1057 - rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1057; RMG #4347 - Library reaction: JetSurF2.0 - Flux pairs: PC4H9(264), NC3H7(175); O(26), CH2O(86); -- equation: O(26) + c-C4H5(852) <=> hcch(101) + CH2CHO(73) # Reaction 1058 - rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1058; RMG #4457 - Library reaction: JetSurF2.0 - Flux pairs: c-C4H5(852), CH2CHO(73); O(26), hcch(101); -- equation: NC3H7O2(178) <=> O(26) + NC3H7O(261) # Reaction 1059 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.28, 0.4917, -0.1402, 0.01663] - - [19.22, 0.6765, -0.1288, -0.02002] - - [-0.2415, 0.3058, -2.699e-03, -0.03309] - - [-0.0954, 0.07412, 0.03624, -0.0153] - - [-0.01473, -0.01489, 0.02549, 1.768e-03] - - [9.917e-03, -0.02582, 7.025e-03, 6.753e-03] - note: |- - Reaction index: Chemkin #1059; RMG #9427 - PDep reaction: PDepNetwork #81 - Flux pairs: NC3H7O2(178), O(26); NC3H7O2(178), NC3H7O(261); -- equation: O(26) + PB8(20) <=> OH(18) + 2BF(1) # Reaction 1060 - rate-constant: {A: 2.75017e+24, b: -3.93, Ea: 0.548} - note: |- - Reaction index: Chemkin #1060; RMG #16953 - Template reaction: Disproportionation - Flux pairs: O(26), OH(18); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O -- equation: O(26) + PB9(21) <=> OH(18) + 2BF(1) # Reaction 1061 - rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.0} - note: |- - Reaction index: Chemkin #1061; RMG #16954 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); O(26), OH(18); - Estimated from node Root_Ext-1R!H-R_4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: O(26) + PB10(22) <=> OH(18) + 2BF(1) # Reaction 1062 - rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.0} - note: |- - Reaction index: Chemkin #1062; RMG #16955 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); O(26), OH(18); - Estimated from node Root_Ext-1R!H-R_4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: O(26) + C8H13O(1335) <=> OH(18) + 2BF(1) # Reaction 1063 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1063; RMG #16956 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); O(26), OH(18); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7O(261) <=> O(26) + NC3H7(175) # Reaction 1064 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.84, 1.847, -0.09545, -0.04294] - - [28.34, 0.1155, 0.06737, 0.0255] - - [0.04687, -0.01868, -9.043e-03, -1.525e-03] - - [0.06799, -0.01305, -8.341e-03, -3.845e-03] - - [0.01295, 9.304e-04, 2.543e-04, -2.24e-04] - - [-0.01908, 4.096e-03, 2.61e-03, 1.206e-03] - note: |- - Reaction index: Chemkin #1064; RMG #16995 - PDep reaction: PDepNetwork #179 - Flux pairs: NC3H7O(261), O(26); NC3H7O(261), NC3H7(175); -- equation: CHCHO(145) <=> O(26) + hcch(101) # Reaction 1065 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.07, 1.942, -0.03873, -0.02021] - - [24.68, 0.02225, 0.01465, 7.355e-03] - - [-0.01116, 5.409e-03, 3.675e-03, 1.967e-03] - - [-0.03208, 9.905e-04, 7.048e-04, 4.112e-04] - - [-0.04508, 1.351e-03, 8.985e-04, 4.615e-04] - - [-0.03841, 1.569e-03, 1.034e-03, 5.206e-04] - note: |- - Reaction index: Chemkin #1065; RMG #17260 - PDep reaction: PDepNetwork #190 - Flux pairs: CHCHO(145), O(26); CHCHO(145), hcch(101); -- equation: CH2CO(107) <=> O(26) + hcch(101) # Reaction 1066 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-43.07, 1.937, -0.04255, -0.0223] - - [39.97, 0.02331, 0.01545, 7.86e-03] - - [-0.2521, 4.847e-03, 3.305e-03, 1.781e-03] - - [-0.1205, 7.973e-04, 5.745e-04, 3.423e-04] - - [-0.0527, 1.358e-03, 8.999e-04, 4.584e-04] - - [-0.02102, 1.668e-03, 1.095e-03, 5.471e-04] - note: |- - Reaction index: Chemkin #1066; RMG #17555 - PDep reaction: PDepNetwork #201 - Flux pairs: CH2CO(107), O(26); CH2CO(107), hcch(101); -- equation: C2H2O(2693) <=> O(26) + hcch(101) # Reaction 1067 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.6, 1.944, -0.03772, -0.0197] - - [16.26, 0.02404, 0.01585, 7.977e-03] - - [-0.1817, 6.036e-03, 4.097e-03, 2.189e-03] - - [-0.06831, 1.083e-03, 7.69e-04, 4.468e-04] - - [-0.0252, 1.259e-03, 8.401e-04, 4.341e-04] - - [-9.271e-03, 1.425e-03, 9.417e-04, 4.769e-04] - note: |- - Reaction index: Chemkin #1067; RMG #38627 - PDep reaction: PDepNetwork #396 - Flux pairs: C2H2O(2693), O(26); C2H2O(2693), hcch(101); -- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_2(6) # Reaction 1068 - rate-constant: {A: 1109.346, b: 3.19, Ea: 14.117} - note: |- - Reaction index: Chemkin #1068; RMG #50049 - Template reaction: H_Abstraction - Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_2(6); - Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_1(4) # Reaction 1069 - rate-constant: {A: 1109.346, b: 3.19, Ea: 14.117} - note: |- - Reaction index: Chemkin #1069; RMG #50050 - Template reaction: H_Abstraction - Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_1(4); - Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_3(8) # Reaction 1070 - rate-constant: {A: 2.772402, b: 3.692, Ea: 3.42} - note: |- - Reaction index: Chemkin #1070; RMG #50051 - Template reaction: H_Abstraction - Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_3(8); - Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: O(26) + 2BF(1) <=> OH(18) + 2BF_radical_0(2) # Reaction 1071 - rate-constant: {A: 970.0, b: 3.23, Ea: 4.66} - note: |- - Reaction index: Chemkin #1071; RMG #50052 - Template reaction: H_Abstraction - Flux pairs: O(26), OH(18); 2BF(1), 2BF_radical_0(2); - Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: OH(18) + C8H11O(10) <=> O(26) + 2BF(1) # Reaction 1072 - rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} - note: |- - Reaction index: Chemkin #1072; RMG #50053 - Template reaction: H_Abstraction - Flux pairs: OH(18), O(26); C8H11O(10), 2BF(1); - Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_H;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: OH(18) + C8H11O(12) <=> O(26) + 2BF(1) # Reaction 1073 - rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} - note: |- - Reaction index: Chemkin #1073; RMG #50054 - Template reaction: H_Abstraction - Flux pairs: OH(18), O(26); C8H11O(12), 2BF(1); - Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_H;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: OH(18) + C8H11O(14) <=> O(26) + 2BF(1) # Reaction 1074 - rate-constant: {A: 0.05827083, b: 4.049, Ea: 4.397} - note: |- - Reaction index: Chemkin #1074; RMG #50055 - Template reaction: H_Abstraction - Flux pairs: OH(18), O(26); C8H11O(14), 2BF(1); - Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_H;Cd_rad/NonDeO] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: O(26) + 2BF(1) <=> O(26) + C8H12O(1300) # Reaction 1075 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.34, -8.521e-06, -5.945e-06, -3.356e-06] - - [26.62, 5.701e-06, 3.978e-06, 2.246e-06] - - [0.5469, -1.563e-07, -1.091e-07, -6.158e-08] - - [0.07058, 1.817e-08, 1.268e-08, 7.157e-09] - - [-6.953e-03, 1.759e-08, 1.227e-08, 6.929e-09] - - [-6.057e-03, 3.414e-09, 2.382e-09, 1.345e-09] - note: |- - Reaction index: Chemkin #1075; RMG #50201 - PDep reaction: PDepNetwork #520 - Flux pairs: 2BF(1), C8H12O(1300); O(26), O(26); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(7508) # Reaction 1076 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.688, 0.8947, -0.1507, 0.01013] - - [4.044, 0.9388, -5.588e-03, -0.04308] - - [0.1099, 0.1738, 0.0862, -0.0109] - - [-0.06836, -0.06238, 0.02933, 0.01329] - - [-0.0261, -0.04747, -8.992e-03, 8.176e-03] - - [-4.177e-03, -5.09e-03, -9.077e-03, -1.349e-04] - note: |- - Reaction index: Chemkin #1076; RMG #41692 - PDep reaction: PDepNetwork #229 - Flux pairs: R1_44(40), C6H8O(7508); C5H5O(1326), C6H8O(7508); -- equation: C6H8O(4572) <=> C6H8O(7508) # Reaction 1077 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.864, 2.163, -0.3267, 0.01504] - - [9.01, 1.558, 0.1308, -0.05984] - - [-0.9315, 0.2173, 0.07409, -0.01365] - - [-0.5303, -0.1466, -0.01205, 2.006e-03] - - [-0.172, -0.07285, -0.01077, 6.556e-03] - - [-0.02497, 0.01296, 6.922e-03, 5.043e-03] - note: |- - Reaction index: Chemkin #1077; RMG #46008 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(7508); -- equation: C6H8O(5069) <=> C6H8O(7508) # Reaction 1078 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.64, 1.997, -0.3504, 0.01462] - - [13.49, 1.465, 0.08877, -0.06141] - - [-0.5899, 0.3013, 0.08421, -0.01163] - - [-0.5082, -0.07085, 9.008e-03, 2.203e-03] - - [-0.2609, -0.05923, -8.039e-03, 3.991e-03] - - [-0.08007, 3.829e-03, 2.669e-03, 3.532e-03] - note: |- - Reaction index: Chemkin #1078; RMG #46039 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(7508); -- equation: C6H8O(4568) <=> C6H8O(7508) # Reaction 1079 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.36, 2.001, -0.35, 0.01462] - - [13.19, 1.467, 0.08964, -0.06141] - - [-0.5763, 0.2997, 0.08408, -0.01169] - - [-0.5275, -0.07248, 8.557e-03, 2.154e-03] - - [-0.2643, -0.05961, -8.126e-03, 4.025e-03] - - [-0.07423, 3.985e-03, 2.789e-03, 3.587e-03] - note: |- - Reaction index: Chemkin #1079; RMG #46070 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(7508); -- equation: C6H8O(3458) <=> C6H8O(7508) # Reaction 1080 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.33, 1.849, -0.3665, 0.0158] - - [22.48, 1.351, 0.05408, -0.06112] - - [-0.913, 0.3366, 0.08422, -9.035e-03] - - [-0.4814, -0.0193, 0.0239, 5.295e-03] - - [-0.1334, -0.04347, -3.835e-03, 3.892e-03] - - [-3.31e-03, 4.065e-04, -1.759e-03, 1.381e-03] - note: |- - Reaction index: Chemkin #1080; RMG #46101 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), C6H8O(7508); -- equation: C6H8O(5080) <=> C6H8O(7508) # Reaction 1081 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.23, 1.861, -0.4282, -0.01771] - - [13.76, 1.461, 0.09616, -0.05109] - - [-0.6624, 0.2515, 0.05595, -0.02187] - - [-0.5258, -0.08289, 7.45e-04, -2.387e-03] - - [-0.2615, -0.04411, -1.746e-04, 6.248e-03] - - [-0.08908, 0.02115, 0.0116, 6.303e-03] - note: |- - Reaction index: Chemkin #1081; RMG #46132 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(7508); -- equation: C6H8O(4569) <=> C6H8O(7508) # Reaction 1082 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.51, 1.161, -0.07125, 0.08864] - - [26.86, 1.928, -0.04426, -0.1237] - - [-1.592, -0.321, -0.2467, 6.918e-03] - - [-0.6707, -0.01434, 0.04614, 0.02846] - - [-0.09454, 0.1231, -0.01661, -0.08393] - - [0.01663, 0.0643, 0.01399, -3.978e-04] - note: |- - Reaction index: Chemkin #1082; RMG #46163 - PDep reaction: PDepNetwork #419 - Flux pairs: C6H8O(4569), C6H8O(7508); -- equation: C6H8O(3457) <=> C6H8O(7508) # Reaction 1083 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.32, 2.654, -0.1318, 0.01369] - - [19.01, 0.8177, -0.06669, -0.02709] - - [-0.4407, 0.2843, 0.04533, -0.0199] - - [-0.1979, 0.02635, 0.04316, 1.738e-03] - - [-0.06949, -0.02436, 0.01272, 7.27e-03] - - [-0.03514, -6.779e-03, -1.921e-03, 2.975e-03] - note: |- - Reaction index: Chemkin #1083; RMG #46192 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(7508); -- equation: O2(16) + C6H8O(3457) <=> O2(16) + C6H8O(7508) # Reaction 1084 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-40.33, -7.766e-06, -5.419e-06, -3.059e-06] - - [37.5, 5.169e-06, 3.607e-06, 2.036e-06] - - [0.1104, -1.363e-07, -9.51e-08, -5.368e-08] - - [-4.119e-04, 1.88e-08, 1.312e-08, 7.405e-09] - - [-5.238e-03, 1.579e-08, 1.102e-08, 6.219e-09] - - [-1.964e-03, 2.888e-09, 2.015e-09, 1.138e-09] - note: |- - Reaction index: Chemkin #1084; RMG #46590 - PDep reaction: PDepNetwork #499 - Flux pairs: C6H8O(3457), C6H8O(7508); O2(16), O2(16); -- equation: C6H8O(4572) <=> R1_44(40) + C5H5O(1347) # Reaction 1085 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.93, 1.881, -0.06746, -0.02507] - - [17.8, -0.02408, -0.01843, -0.01072] - - [-1.365, 0.0686, 0.03533, 0.01029] - - [-0.6745, 3.004e-03, 3.683e-03, 2.797e-03] - - [-0.2512, -0.0224, -9.629e-03, -8.435e-04] - - [-0.07928, 8.262e-03, 5.392e-03, 2.597e-03] - note: |- - Reaction index: Chemkin #1085; RMG #50281 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), R1_44(40); C6H8O(4572), C5H5O(1347); -- equation: C6H8O(5069) <=> R1_44(40) + C5H5O(1347) # Reaction 1086 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.4, 1.862, -0.07741, -0.02833] - - [22.43, -0.04022, -0.02789, -0.01434] - - [-1.005, 0.0713, 0.03591, 9.815e-03] - - [-0.5931, 3.209e-03, 3.493e-03, 2.423e-03] - - [-0.2715, -0.02686, -0.01162, -1.192e-03] - - [-0.1011, 7.666e-03, 5.25e-03, 2.657e-03] - note: |- - Reaction index: Chemkin #1086; RMG #50315 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), R1_44(40); C6H8O(5069), C5H5O(1347); -- equation: C6H8O(4568) <=> R1_44(40) + C5H5O(1347) # Reaction 1087 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.1, 1.862, -0.0772, -0.02826] - - [22.12, -0.03988, -0.02769, -0.01426] - - [-0.9923, 0.07123, 0.03589, 9.823e-03] - - [-0.6139, 3.202e-03, 3.496e-03, 2.431e-03] - - [-0.2767, -0.02676, -0.01158, -1.184e-03] - - [-0.09616, 7.677e-03, 5.252e-03, 2.655e-03] - note: |- - Reaction index: Chemkin #1087; RMG #50349 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), R1_44(40); C6H8O(4568), C5H5O(1347); -- equation: C6H8O(3458) <=> R1_44(40) + C5H5O(1347) # Reaction 1088 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.8, 1.842, -0.08793, -0.03164] - - [31.47, -0.05925, -0.0387, -0.01817] - - [-1.322, 0.07221, 0.03557, 9.091e-03] - - [-0.5014, 3.079e-03, 3.07e-03, 1.938e-03] - - [-0.06561, -0.03096, -0.01341, -1.486e-03] - - [0.02176, 7.566e-03, 5.383e-03, 2.798e-03] - note: |- - Reaction index: Chemkin #1088; RMG #50383 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), R1_44(40); C6H8O(3458), C5H5O(1347); -- equation: C6H8O(5080) <=> R1_44(40) + C5H5O(1347) # Reaction 1089 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.0, 1.823, -0.1028, -0.04096] - - [22.62, -0.0593, -0.03888, -0.01838] - - [-1.11, 0.05459, 0.02564, 5.35e-03] - - [-0.6265, -4.162e-03, -9.456e-04, 5.908e-04] - - [-0.2773, -0.02766, -0.01192, -1.148e-03] - - [-0.1081, 9.308e-03, 6.245e-03, 3.074e-03] - note: |- - Reaction index: Chemkin #1089; RMG #50417 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), R1_44(40); C6H8O(5080), C5H5O(1347); -- equation: C6H8O(4569) <=> R1_44(40) + C5H5O(1347) # Reaction 1090 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.61, 1.84, -0.08753, -0.03013] - - [34.21, -0.06232, -0.0383, -0.01608] - - [-2.119, 0.05959, 0.02907, 7.416e-03] - - [-0.8192, -0.0306, -0.01642, -5.506e-03] - - [-0.08367, -0.07532, -0.03944, -0.01185] - - [0.1198, -0.02171, -0.01232, -4.746e-03] - note: |- - Reaction index: Chemkin #1090; RMG #50451 - PDep reaction: PDepNetwork #419 - Flux pairs: C6H8O(4569), R1_44(40); C6H8O(4569), C5H5O(1347); -- equation: C6H8O(3457) <=> R1_44(40) + C5H5O(1347) # Reaction 1091 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.34, 1.927, -0.03979, -0.01354] - - [29.97, -0.02185, -0.01801, -0.01119] - - [-0.2745, 0.02279, 0.01235, 4.227e-03] - - [-0.1971, 0.03197, 0.02044, 8.953e-03] - - [-0.06816, 0.01325, 6.406e-03, 1.538e-03] - - [-0.04246, -7.564e-03, -3.81e-03, -8.1e-04] - note: |- - Reaction index: Chemkin #1091; RMG #50485 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), R1_44(40); C6H8O(3457), C5H5O(1347); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(5930) # Reaction 1092 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.793, -1.687, -0.2392, -0.02937] - - [0.9228, 0.6891, -0.1151, 4.794e-03] - - [-0.164, 0.2647, -0.04413, -0.0146] - - [-0.2842, 0.09303, 2.721e-03, 7.375e-04] - - [-0.164, 0.02656, 7.104e-03, 4.73e-03] - - [-0.0666, 3.484e-03, 4.644e-03, 1.226e-03] - note: |- - Reaction index: Chemkin #1092; RMG #50563 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(5930); C5H5O(1326), C6H8O(5930); -- equation: H_rad(19) + C6H7O(1325) <=> H2(23) + C6H6O(1445) # Reaction 1093 - rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} - note: |- - Reaction index: Chemkin #1093; RMG #51145 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H6O(1445); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + C6H7O(1777) <=> H2(23) + C6H6O(1445) # Reaction 1094 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1094; RMG #51146 - Template reaction: Disproportionation - Flux pairs: C6H7O(1777), C6H6O(1445); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + C6H7O(1786) <=> H2(23) + C6H6O(1445) # Reaction 1095 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 4.566} - note: |- - Reaction index: Chemkin #1095; RMG #51147 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H6O(1445); H_rad(19), H2(23); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: R1_44(40) + C6H7O(1325) <=> P1_44(41) + C6H6O(1445) # Reaction 1096 - rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} - note: |- - Reaction index: Chemkin #1096; RMG #51151 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H6O(1445); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + C6H7O(1777) <=> P1_44(41) + C6H6O(1445) # Reaction 1097 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1097; RMG #51152 - Template reaction: Disproportionation - Flux pairs: C6H7O(1777), C6H6O(1445); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + C6H7O(1786) <=> P1_44(41) + C6H6O(1445) # Reaction 1098 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1098; RMG #51153 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H6O(1445); R1_44(40), P1_44(41); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: OH(18) + 2BF(1) <=> C8H13O2(2655) # Reaction 1099 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.61, 0.4405, -0.06992, 5.712e-04] - - [-0.557, 0.7174, -0.08886, -8.28e-03] - - [-0.4426, 0.4048, -0.01098, -0.01484] - - [-0.2476, 0.1693, 0.02216, -8.751e-03] - - [-0.1225, 0.05683, 0.01951, -1.225e-03] - - [-0.05515, 0.01187, 0.01155, 1.044e-03] - note: |- - Reaction index: Chemkin #1099; RMG #18476 - PDep reaction: PDepNetwork #180 - Flux pairs: OH(18), C8H13O2(2655); 2BF(1), C8H13O2(2655); -- equation: C8H13O2(2841) <=> O(26) + C8H13O(1572) # Reaction 1100 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-48.37, 1.825, -0.1085, -0.04834] - - [42.34, 0.04248, 0.02746, 0.01309] - - [-1.611e-03, 0.04206, 0.0254, 0.01066] - - [-0.0896, 0.03078, 0.01753, 6.433e-03] - - [-0.1672, 0.0344, 0.01936, 6.785e-03] - - [-0.08444, 7.624e-03, 4.552e-03, 1.9e-03] - note: |- - Reaction index: Chemkin #1100; RMG #54834 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), O(26); C8H13O2(2841), C8H13O(1572); -- equation: C8H13O2(2841) <=> CHCHO(145) + C6H11O(2185) # Reaction 1101 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.79, 0.6382, -0.2584, 0.01045] - - [22.88, 0.6797, -0.01892, -0.0359] - - [-0.04986, 0.2376, 0.07423, -0.02047] - - [-0.1133, 0.1199, 0.03451, -3.571e-03] - - [-0.1256, 0.07188, 0.01226, -2.325e-03] - - [-0.07389, 0.02246, 0.01209, 2.107e-04] - note: |- - Reaction index: Chemkin #1101; RMG #54835 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), CHCHO(145); C8H13O2(2841), C6H11O(2185); -- equation: OH(18) + 2BF(1) <=> C8H13O2(2692) # Reaction 1102 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.93, -5.827e-04, -4.064e-04, -2.293e-04] - - [29.02, -4.451e-04, -3.104e-04, -1.75e-04] - - [0.6496, -1.36e-04, -9.482e-05, -5.342e-05] - - [0.06594, -1.102e-05, -7.668e-06, -4.305e-06] - - [-0.01523, 2.661e-05, 1.855e-05, 1.046e-05] - - [-0.01318, 2.767e-05, 1.929e-05, 1.087e-05] - note: |- - Reaction index: Chemkin #1102; RMG #17068 - PDep reaction: PDepNetwork #185 - Flux pairs: OH(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); -- equation: OH(18) + 2BF(1) <=> C8H13O2(2692) # Reaction 1103 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.765, 0.7355, -0.1656, -0.01627] - - [2.0, 0.8922, -0.01705, -0.01796] - - [-0.1045, 0.2144, 0.05045, -0.01354] - - [-0.2294, 0.04633, 0.04363, 6.907e-03] - - [-0.1226, 0.02404, 0.01831, 6.635e-03] - - [-0.02856, 3.238e-03, 6.637e-03, 2.677e-03] - note: |- - Reaction index: Chemkin #1103; RMG #18482 - PDep reaction: PDepNetwork #180 - Flux pairs: OH(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); -- equation: C8H13O2(2658) <=> C8H13O2(2692) # Reaction 1104 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.935, 0.6705, -0.1991, -0.01372] - - [12.0, 1.154, -0.1536, 1.397e-03] - - [-0.4539, 0.5789, -0.04491, -0.02232] - - [-0.4056, 0.2885, 0.01362, -6.073e-03] - - [-0.2215, 0.1472, 0.01221, -7.424e-04] - - [-0.08902, 0.06505, 7.192e-03, -2.713e-03] - note: |- - Reaction index: Chemkin #1104; RMG #18957 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), C8H13O2(2692); -- equation: OH(18) + 2BF(1) <=> C8H13O2(2692) # Reaction 1105 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.662, -2.729, -0.2231, 3.722e-03] - - [3.748, 1.47, -0.1306, -0.03178] - - [-0.08347, 0.4912, 0.02517, -0.01881] - - [-0.09931, 0.1715, 0.03108, -0.01071] - - [0.03418, 0.09828, 0.02371, -7.703e-03] - - [-7.575e-03, 0.04143, 0.02067, -2.464e-03] - note: |- - Reaction index: Chemkin #1105; RMG #19041 - PDep reaction: PDepNetwork #183 - Flux pairs: OH(18), C8H13O2(2692); 2BF(1), C8H13O2(2692); -- equation: C8H13O2(2692) <=> C8H13O2(2841) # Reaction 1106 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.371, 1.707, -0.2389, -0.03424] - - [6.55, 0.6751, 0.05735, 7.543e-03] - - [-0.2124, 0.2355, -0.04212, 0.02004] - - [-0.2357, 0.209, -0.02856, 1.76e-04] - - [-0.1797, 0.1362, -9.314e-03, -2.031e-03] - - [-0.08088, 0.06097, -5.584e-03, -4.232e-03] - note: |- - Reaction index: Chemkin #1106; RMG #55623 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), C8H13O2(2841); -- equation: 2BF_radical_2(6) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1107 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.543} - note: |- - Reaction index: Chemkin #1107; RMG #19455 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H12O2(3210); C8H13O2(2692), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: 2BF_radical_1(4) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1108 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.655} - note: |- - Reaction index: Chemkin #1108; RMG #19461 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_1(4), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: 2BF_radical_3(8) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1109 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.555} - note: |- - Reaction index: Chemkin #1109; RMG #19467 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_3(8), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: 2BF_radical_0(2) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1110 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1110; RMG #19473 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); 2BF_radical_0(2), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C8H11O(10) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1111 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1111; RMG #19479 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(10), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C8H11O(12) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1112 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1112; RMG #19485 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(12), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C8H11O(14) + C8H13O2(2692) <=> 2BF(1) + C8H12O2(3210) # Reaction 1113 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1113; RMG #19491 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); C8H11O(14), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: hydroperoxyl(17) + C8H13O2(2692) <=> H2O2(28) + C8H12O2(3210) # Reaction 1114 - rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.78} - note: |- - Reaction index: Chemkin #1114; RMG #42648 - Template reaction: Disproportionation - Flux pairs: hydroperoxyl(17), H2O2(28); C8H13O2(2692), C8H12O2(3210); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -- equation: O2(16) + C8H13O2(2692) <=> hydroperoxyl(17) + C8H12O2(3210) # Reaction 1115 - rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 3.0} - note: |- - Reaction index: Chemkin #1115; RMG #48008 - Template reaction: Disproportionation - Flux pairs: O2(16), hydroperoxyl(17); C8H13O2(2692), C8H12O2(3210); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 - Multiplied by reaction path degeneracy 2.0 -- equation: C8H13O2(2655) <=> C8H13O2(2692) # Reaction 1116 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.965, 2.392, -0.1497, -0.02168] - - [10.37, 0.7282, -0.06446, -2.485e-03] - - [-0.7478, 0.3511, 1.737e-03, -0.01834] - - [-0.5039, 0.1792, 0.03682, -1.642e-03] - - [-0.2989, 0.08302, 0.0247, 3.192e-03] - - [-0.102, 0.02195, 0.0108, 4.815e-04] - note: |- - Reaction index: Chemkin #1116; RMG #54379 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), C8H13O2(2692); -- equation: C8H13O2(2655) <=> C8H13O2(2658) # Reaction 1117 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.15, -0.1322, -0.3333, -8.246e-03] - - [13.11, 1.905, -0.1028, -0.02753] - - [-0.5875, 0.6004, 5.24e-03, -0.01253] - - [-0.3956, 0.2623, 0.01191, -2.104e-03] - - [-0.2165, 0.1637, 0.0104, -2.481e-03] - - [-0.1195, 0.0732, 0.01115, -2.446e-03] - note: |- - Reaction index: Chemkin #1117; RMG #55434 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), C8H13O2(2658); -- equation: C8H13O2(2658) <=> OH(18) + C8H12O(1300) # Reaction 1118 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.87, 1.327, -0.2776, -0.03905] - - [36.08, 0.3858, 0.09731, -0.03232] - - [-0.03687, 0.04305, 0.04401, 0.01793] - - [-0.1783, 0.06751, 0.02862, 6.199e-03] - - [-0.1791, 0.06528, 0.02554, 2.427e-03] - - [-0.08128, 0.01691, 0.01136, 4.647e-03] - note: |- - Reaction index: Chemkin #1118; RMG #55264 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), OH(18); C8H13O2(2658), C8H12O(1300); -- equation: C8H13O2(2655) <=> C8H13O2(2841) # Reaction 1119 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.357, 0.7697, -0.2046, -0.01214] - - [11.73, 1.205, -0.1278, -2.278e-03] - - [-0.484, 0.5492, -0.02572, -0.01796] - - [-0.3475, 0.2637, 0.01354, -1.327e-03] - - [-0.2334, 0.1401, 7.795e-03, 5.62e-04] - - [-0.1182, 0.06309, 4.901e-03, -2.949e-03] - note: |- - Reaction index: Chemkin #1119; RMG #55433 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), C8H13O2(2841); -- equation: C8H13O2(2841) <=> OH(18) + C8H12O(1300) # Reaction 1120 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.92, 1.539, -0.2294, -0.05927] - - [36.23, 0.194, 0.08134, 6.601e-03] - - [-9.424e-03, 0.02947, 0.02119, 0.01004] - - [-0.1647, 0.0771, 0.03187, 3.55e-03] - - [-0.179, 0.06416, 0.02825, 4.362e-03] - - [-0.07679, 0.01724, 9.568e-03, 3.444e-03] - note: |- - Reaction index: Chemkin #1120; RMG #55350 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), OH(18); C8H13O2(2841), C8H12O(1300); -- equation: C8H13O2(2655) <=> OH(18) + C8H12O(1300) # Reaction 1121 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.84, 1.99, -6.807e-03, -3.782e-03] - - [36.11, -0.01075, -7.414e-03, -4.091e-03] - - [0.1155, -4.406e-03, -3.035e-03, -1.67e-03] - - [-0.1297, 1.973e-03, 1.367e-03, 7.605e-04] - - [-0.1771, 3.962e-03, 2.728e-03, 1.5e-03] - - [-0.07245, 2.785e-03, 1.908e-03, 1.038e-03] - note: |- - Reaction index: Chemkin #1121; RMG #55435 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), OH(18); C8H13O2(2655), C8H12O(1300); -- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(3210) # Reaction 1122 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.937, 1.402, -0.2111, -0.0301] - - [16.44, 0.4713, 0.1236, -9.144e-03] - - [0.1268, 0.05408, 0.03, 8.323e-03] - - [-0.09825, 0.01271, 0.01593, 8.502e-03] - - [-0.1271, 0.02351, 0.01148, 4.173e-03] - - [-0.05691, 2.966e-03, 3.739e-03, 2.14e-03] - note: |- - Reaction index: Chemkin #1122; RMG #55436 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3210); -- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(3189) # Reaction 1123 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.04, 0.8009, -0.2481, 0.01753] - - [26.69, 0.6763, -0.02894, -0.06521] - - [0.1741, 0.1766, 0.08463, -0.02035] - - [-0.09682, 0.0999, 0.0467, 6.848e-03] - - [-0.1415, 0.07667, 0.02197, 4.707e-03] - - [-0.07523, 0.02164, 0.01447, 3.576e-03] - note: |- - Reaction index: Chemkin #1123; RMG #55437 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(3189); -- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(2847) # Reaction 1124 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.4, -1.115, -0.3872, -0.02181] - - [15.99, 1.918, 4.493e-03, -0.02768] - - [-0.04224, 0.3964, 0.02708, -0.0128] - - [-0.1435, 0.1722, 0.03127, -0.01075] - - [-0.07663, 0.1187, 0.03289, -5.19e-03] - - [-0.0629, 0.03953, 0.02303, -4.778e-04] - note: |- - Reaction index: Chemkin #1124; RMG #55438 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2847); -- equation: C8H13O2(2655) <=> H_rad(19) + C8H12O2(2871) # Reaction 1125 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.65, -1.095, -0.388, -0.02196] - - [16.12, 1.911, 7.698e-03, -0.02759] - - [0.0133, 0.3947, 0.02729, -0.01279] - - [-0.1569, 0.1714, 0.0318, -0.01085] - - [-0.09567, 0.118, 0.03329, -5.128e-03] - - [-0.07156, 0.03887, 0.02313, -3.421e-04] - note: |- - Reaction index: Chemkin #1125; RMG #55439 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), H_rad(19); C8H13O2(2655), C8H12O2(2871); -- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(3210) # Reaction 1126 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.079, 1.958, -0.02656, -0.01485] - - [15.9, 6.286e-03, 4.782e-03, 2.824e-03] - - [-0.0174, -2.135e-03, -3.022e-03, -7.668e-04] - - [-0.1582, 0.01389, 8.236e-03, 4.333e-03] - - [-0.1189, 9.894e-03, 6.565e-03, 3.094e-03] - - [-0.0197, 1.794e-03, 1.304e-03, 4.736e-04] - note: |- - Reaction index: Chemkin #1126; RMG #55586 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3210); -- equation: C8H13O2(2692) <=> OH(18) + C8H12O(1300) # Reaction 1127 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.31, 1.994, -4.391e-03, -2.45e-03] - - [35.86, -5.454e-03, -3.77e-03, -2.089e-03] - - [-1.39e-03, -2.179e-03, -1.507e-03, -8.366e-04] - - [-0.1918, 1.669e-03, 1.154e-03, 6.398e-04] - - [-0.1567, 2.502e-03, 1.726e-03, 9.527e-04] - - [-0.0329, 1.428e-03, 9.812e-04, 5.375e-04] - note: |- - Reaction index: Chemkin #1127; RMG #55587 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), OH(18); C8H13O2(2692), C8H12O(1300); -- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(3189) # Reaction 1128 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.53, 0.8163, -0.2391, 0.02209] - - [26.46, 0.6868, -0.02238, -0.06239] - - [0.05866, 0.1744, 0.08392, -0.02076] - - [-0.1637, 0.09463, 0.04383, 5.625e-03] - - [-0.1259, 0.07238, 0.01941, 3.573e-03] - - [-0.03862, 0.02016, 0.01353, 3.183e-03] - note: |- - Reaction index: Chemkin #1128; RMG #55681 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(3189); -- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(2847) # Reaction 1129 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.56, -0.6908, -0.2643, -7.404e-03] - - [15.36, 1.455, -0.09791, -0.02794] - - [-0.07155, 0.4579, 0.0213, -0.02073] - - [-0.2045, 0.1793, 0.03561, -8.548e-03] - - [-0.07027, 0.1025, 0.02807, -5.772e-03] - - [-0.02558, 0.03821, 0.0212, -1.642e-03] - note: |- - Reaction index: Chemkin #1129; RMG #55682 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2847); -- equation: C8H13O2(2692) <=> H_rad(19) + C8H12O2(2871) # Reaction 1130 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.81, -0.6765, -0.2659, -7.27e-03] - - [15.5, 1.455, -0.09477, -0.02843] - - [-0.01823, 0.4559, 0.02218, -0.02049] - - [-0.2179, 0.1783, 0.03601, -8.676e-03] - - [-0.08919, 0.1019, 0.0285, -5.748e-03] - - [-0.03424, 0.03763, 0.02137, -1.482e-03] - note: |- - Reaction index: Chemkin #1130; RMG #55684 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), H_rad(19); C8H13O2(2692), C8H12O2(2871); -- equation: OH(18) + 2BF(1) <=> C8H13O2(10272) # Reaction 1131 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.151, 0.8291, -0.1668, -0.01704] - - [1.835, 0.9187, 3.834e-03, -0.01892] - - [-0.2089, 0.163, 0.05885, -9.097e-03] - - [-0.08773, 0.01169, 0.03939, 9.554e-03] - - [5.242e-03, 0.01397, 0.01366, 7.062e-03] - - [-6.491e-03, 1.964e-03, 4.163e-03, 2.734e-03] - note: |- - Reaction index: Chemkin #1131; RMG #55241 - PDep reaction: PDepNetwork #180 - Flux pairs: OH(18), C8H13O2(10272); 2BF(1), C8H13O2(10272); -- equation: C8H13O2(10272) <=> C8H13O2(2658) # Reaction 1132 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.8, -0.3489, -0.2893, 3.824e-03] - - [11.33, 2.021, -0.2028, -0.03308] - - [-0.5792, 0.7956, -3.658e-03, -0.02375] - - [-0.3412, 0.3211, 0.02908, -0.01525] - - [-0.07472, 0.1641, 0.02896, -8.356e-03] - - [-0.05982, 0.06686, 0.02377, -1.285e-03] - note: |- - Reaction index: Chemkin #1132; RMG #56014 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), C8H13O2(2658); -- equation: C8H13O2(10272) <=> C8H13O2(2841) # Reaction 1133 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.052, 0.6447, -0.1452, 5.019e-03] - - [9.68, 1.118, -0.2148, -2.576e-03] - - [-0.2382, 0.7266, -0.0827, -0.02626] - - [-0.2679, 0.3739, 9.406e-03, -0.0272] - - [-0.1016, 0.162, 0.03352, -0.01289] - - [-0.06059, 0.05989, 0.02602, -1.274e-03] - note: |- - Reaction index: Chemkin #1133; RMG #56013 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), C8H13O2(2841); -- equation: C8H13O2(10272) <=> C8H13O2(2655) # Reaction 1134 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.148, 1.277, -0.2064, 5.655e-04] - - [9.861, 1.459, -0.1001, -0.02984] - - [-0.567, 0.5233, 0.01825, -0.01394] - - [-0.3247, 0.2028, 0.0217, -7.629e-03] - - [-0.1198, 0.1048, 0.02096, -6.564e-03] - - [-0.06275, 0.03691, 0.0206, -2.553e-03] - note: |- - Reaction index: Chemkin #1134; RMG #56015 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), C8H13O2(2655); -- equation: C8H13O2(10272) <=> C8H13O2(2692) # Reaction 1135 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.679, 2.306, -0.06895, -6.426e-04] - - [7.901, 0.5561, -0.1073, -2.812e-03] - - [-0.2798, 0.3978, -0.05573, -0.0128] - - [-0.212, 0.2316, -6.772e-03, -0.01567] - - [-0.1299, 0.1075, 0.01752, -0.01142] - - [-0.06772, 0.03648, 0.02113, -4.623e-03] - note: |- - Reaction index: Chemkin #1135; RMG #55998 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), C8H13O2(2692); -- equation: OH(18) + 2BF(1) <=> CO(108) + C7H13O(10279) # Reaction 1136 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.11, -1.158, -0.1669, -0.01707] - - [2.192, 0.9201, 6.591e-03, -0.01907] - - [-0.1387, 0.1555, 0.05965, -8.448e-03] - - [-0.06933, 7.685e-03, 0.03857, 9.855e-03] - - [0.01042, 0.01326, 0.01303, 7.062e-03] - - [-5.237e-03, 2.131e-03, 3.891e-03, 2.705e-03] - note: |- - Reaction index: Chemkin #1136; RMG #55249 - PDep reaction: PDepNetwork #180 - Flux pairs: 2BF(1), C7H13O(10279); OH(18), CO(108); -- equation: C8H13O2(2658) <=> CO(108) + C7H13O(10279) # Reaction 1137 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.692, -1.19, -0.2119, -0.01332] - - [12.17, 1.298, -0.1535, -4.318e-03] - - [-0.5216, 0.588, -0.02967, -0.02501] - - [-0.2744, 0.2617, 0.02246, -6.428e-03] - - [-0.1008, 0.1298, 0.01626, -1.826e-03] - - [-0.06754, 0.0555, 0.01118, -3.517e-03] - note: |- - Reaction index: Chemkin #1137; RMG #55297 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), CO(108); C8H13O2(2658), C7H13O(10279); -- equation: C8H13O2(2841) <=> CO(108) + C7H13O(10279) # Reaction 1138 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.5994, -0.1619, -0.2137, -0.03778] - - [7.809, 0.6674, 0.04709, 0.02186] - - [-0.07493, 0.2189, -0.06729, 0.01407] - - [-0.09114, 0.2096, -0.02849, -4.042e-03] - - [-0.08087, 0.1343, -1.734e-03, -3.607e-03] - - [-0.06474, 0.05614, 5.102e-04, -5.449e-03] - note: |- - Reaction index: Chemkin #1138; RMG #55382 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), CO(108); C8H13O2(2841), C7H13O(10279); -- equation: C8H13O2(2655) <=> CO(108) + C7H13O(10279) # Reaction 1139 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1611, 0.4975, -0.1518, -0.02095] - - [10.5, 0.8283, -0.05113, -6.008e-03] - - [-0.7572, 0.3378, 0.01936, -0.01923] - - [-0.3288, 0.1341, 0.0447, 3.248e-04] - - [-0.1567, 0.05053, 0.02564, 4.965e-03] - - [-0.07009, 5.79e-03, 0.0103, 1.758e-03] - note: |- - Reaction index: Chemkin #1139; RMG #55479 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), CO(108); C8H13O2(2655), C7H13O(10279); -- equation: C8H13O2(2692) <=> CO(108) + C7H13O(10279) # Reaction 1140 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.386, 1.0, -0.1465, -7.263e-03] - - [2.903, 0.9059, 0.02012, -0.03066] - - [-0.4394, 0.09887, 0.07654, 5.757e-03] - - [-0.135, -0.01909, 0.02608, 0.01176] - - [-0.0687, -2.492e-03, 7.087e-03, 4.992e-03] - - [-0.02343, -9.518e-03, -1.908e-04, 2.739e-03] - note: |- - Reaction index: Chemkin #1140; RMG #55634 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), CO(108); C8H13O2(2692), C7H13O(10279); -- equation: C8H13O2(10272) <=> CO(108) + C7H13O(10279) # Reaction 1141 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.06, 1.992, -5.684e-03, -3.139e-03] - - [-0.3243, 0.01068, 7.345e-03, 4.032e-03] - - [-0.05612, -3.689e-03, -2.511e-03, -1.351e-03] - - [-0.01356, 6.727e-04, 4.437e-04, 2.231e-04] - - [-4.98e-03, -3.344e-05, -1.581e-05, -1.084e-06] - - [-1.763e-03, 5.815e-07, -8.846e-07, -1.788e-06] - note: |- - Reaction index: Chemkin #1141; RMG #55996 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), CO(108); C8H13O2(10272), C7H13O(10279); -- equation: C8H13O2(10272) <=> OH(18) + C8H12O(1300) # Reaction 1142 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-33.49, 1.597, -0.2049, -0.05644] - - [32.36, 0.2928, 0.1241, 0.01282] - - [-0.177, 7.738e-03, 0.01976, 0.0173] - - [-0.05303, 0.03144, 0.01601, 5.273e-03] - - [-7.22e-03, 0.03928, 0.019, 4.152e-03] - - [-9.218e-03, 9.217e-03, 6.438e-03, 3.169e-03] - note: |- - Reaction index: Chemkin #1142; RMG #56016 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), OH(18); C8H13O2(10272), C8H12O(1300); -- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(3210) # Reaction 1143 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.968, 0.5957, -0.1187, 2.749e-03] - - [14.62, 0.8769, -0.1077, -0.01901] - - [0.02898, 0.3477, 0.04796, -0.03227] - - [-0.04427, 0.07057, 0.07216, -7.791e-03] - - [0.03421, 0.01462, 0.03032, 0.01001] - - [4.281e-03, 6.242e-03, 6.761e-03, 8.593e-03] - note: |- - Reaction index: Chemkin #1143; RMG #56017 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3210); -- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(3189) # Reaction 1144 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.46, 7.018e-03, -0.4674, 0.02498] - - [23.51, 1.416, 0.08516, -0.1197] - - [-0.06918, 0.233, 0.1726, 3.665e-03] - - [-0.03855, 0.08671, 0.0588, 0.0237] - - [0.01792, 0.09187, 0.02128, 3.707e-03] - - [-0.01916, 0.02259, 0.01618, 3.278e-03] - note: |- - Reaction index: Chemkin #1144; RMG #56018 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(3189); -- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(2847) # Reaction 1145 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.57, -1.574, -0.3614, -7.536e-03] - - [14.29, 2.189, -0.115, -0.03713] - - [-0.2142, 0.6424, 0.05291, -0.03351] - - [-0.1381, 0.1975, 0.08391, -0.0219] - - [0.06925, 0.09187, 0.05504, 1.504e-03] - - [-2.258e-03, 0.0288, 0.02356, 7.714e-03] - note: |- - Reaction index: Chemkin #1145; RMG #56019 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2847); -- equation: C8H13O2(10272) <=> H_rad(19) + C8H12O2(2871) # Reaction 1146 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.8, -1.56, -0.362, -7.749e-03] - - [14.42, 2.189, -0.1128, -0.03698] - - [-0.1611, 0.641, 0.05412, -0.03376] - - [-0.1515, 0.1953, 0.08509, -0.02177] - - [0.05039, 0.0906, 0.05517, 1.914e-03] - - [-0.01103, 0.02823, 0.02331, 7.885e-03] - note: |- - Reaction index: Chemkin #1146; RMG #56021 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), H_rad(19); C8H13O2(10272), C8H12O2(2871); -- equation: C8H12O2(3210) <=> CO(108) + C7H12O(3335) # Reaction 1147 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.27, 0.1526, -0.02775, 5.847e-04] - - [23.33, 0.2876, -0.05039, 4.722e-04] - - [-0.1946, 0.2403, -0.03709, -1.171e-03] - - [-0.1845, 0.177, -0.02059, -2.739e-03] - - [-0.1315, 0.1136, -6.224e-03, -3.34e-03] - - [-0.08341, 0.06226, 2.74e-03, -2.743e-03] - note: |- - Reaction index: Chemkin #1147; RMG #19577 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), CO(108); C8H12O2(3210), C7H12O(3335); -- equation: C8H12O2(2847) <=> CO(108) + C7H12O(3335) # Reaction 1148 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.21, -1.199, -0.2626, -0.01561] - - [26.16, 1.075, 0.0334, -0.01843] - - [-0.6102, 0.3043, 0.05854, -0.01058] - - [-0.6499, 0.1207, 0.02023, 0.0185] - - [-0.3447, 0.05828, -5.305e-03, 0.01084] - - [-0.1021, 0.014, -5.56e-03, 1.467e-04] - note: |- - Reaction index: Chemkin #1148; RMG #20917 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), CO(108); C8H12O2(2847), C7H12O(3335); -- equation: C8H12O2(2871) <=> CO(108) + C7H12O(3335) # Reaction 1149 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.98, -0.8849, -0.1686, 0.02583] - - [25.86, 1.156, -0.06352, -0.05505] - - [-0.2239, 0.4754, 0.04901, -0.01334] - - [-0.4555, 0.1839, 9.847e-04, 0.01761] - - [-0.2455, 0.06611, -0.0195, 8.19e-03] - - [-0.05827, 0.01083, -4.321e-03, -3.985e-04] - note: |- - Reaction index: Chemkin #1149; RMG #21025 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), CO(108); C8H12O2(2871), C7H12O(3335); -- equation: C8H12O2(3189) <=> CO(108) + C7H12O(3335) # Reaction 1150 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.1, 0.2173, -0.0497, -5.072e-03] - - [12.99, 0.4756, -0.04608, 5.495e-03] - - [-0.01973, 0.3405, -0.04587, -4.509e-03] - - [-0.3191, 0.2333, -0.01473, -5.468e-03] - - [-0.1879, 0.1265, 5.258e-03, -4.35e-03] - - [-0.04989, 0.05052, 0.01229, -2.572e-03] - note: |- - Reaction index: Chemkin #1150; RMG #22653 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), CO(108); C8H12O2(3189), C7H12O(3335); -- equation: C8H12O2(3601) <=> CO(108) + C7H12O(3335) # Reaction 1151 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.92, 0.1722, -0.04699, -5.216e-03] - - [17.63, 0.4032, -0.03868, 6.469e-03] - - [0.1199, 0.2903, -0.0443, -2.986e-03] - - [-0.37, 0.2099, -0.01896, -4.546e-03] - - [-0.276, 0.125, -8.291e-04, -3.953e-03] - - [-0.08362, 0.0593, 7.474e-03, -2.839e-03] - note: |- - Reaction index: Chemkin #1151; RMG #22933 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), CO(108); C8H12O2(3601), C7H12O(3335); -- equation: C8H12O2(3525) <=> CO(108) + C7H12O(3335) # Reaction 1152 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.54, -1.741, -0.3826, 0.02619] - - [26.41, 1.771, 0.04894, -0.09965] - - [-0.2533, 0.4093, 0.1152, 0.01204] - - [-0.2996, 0.04367, -0.0105, 0.03508] - - [-0.154, 0.02215, -0.03586, 6.235e-03] - - [-0.0922, 0.0195, -2.992e-03, -3.307e-03] - note: |- - Reaction index: Chemkin #1152; RMG #24397 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), CO(108); C8H12O2(3525), C7H12O(3335); -- equation: C8H12O2(4192) <=> CO(108) + C7H12O(3335) # Reaction 1153 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.9, -2.101, -0.485, 0.01953] - - [26.21, 1.57, 0.03455, -0.07181] - - [-0.3435, 0.2501, 0.07403, -1.02e-03] - - [-0.4736, -0.01712, 0.01361, 0.02686] - - [-0.2426, 0.03564, -0.0168, 6.89e-03] - - [-0.09388, 0.07475, -2.881e-03, -5.531e-03] - note: |- - Reaction index: Chemkin #1153; RMG #25654 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), CO(108); C8H12O2(4192), C7H12O(3335); -- equation: O2(16) + C7H13O(10279) <=> hydroperoxyl(17) + C7H12O(3335) # Reaction 1154 - rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 2.303} - note: |- - Reaction index: Chemkin #1154; RMG #56297 - Template reaction: Disproportionation - Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 - Multiplied by reaction path degeneracy 2.0 -- equation: C7H13O(10279) <=> H_rad(19) + C7H12O(3335) # Reaction 1155 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.76, 0.3143, -0.08776, 8.395e-03] - - [15.21, 0.5277, -0.1305, 4.121e-03] - - [-0.2415, 0.3195, -0.04637, -0.01434] - - [-0.1464, 0.1464, 8.157e-03, -0.01814] - - [-0.07548, 0.0617, 0.01849, -9.848e-03] - - [-0.0479, 0.03408, 0.01008, -2.076e-03] - note: |- - Reaction index: Chemkin #1155; RMG #56307 - PDep reaction: PDepNetwork #740 - Flux pairs: C7H13O(10279), H_rad(19); C7H13O(10279), C7H12O(3335); -- equation: C7H13O(10279) + 2BF_radical_2(6) <=> C7H12O(3335) + 2BF(1) # Reaction 1156 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.406} - note: |- - Reaction index: Chemkin #1156; RMG #56508 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C7H12O(3335); C7H13O(10279), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C7H13O(10279) + 2BF_radical_1(4) <=> C7H12O(3335) + 2BF(1) # Reaction 1157 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.503} - note: |- - Reaction index: Chemkin #1157; RMG #56512 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C7H13O(10279) + 2BF_radical_3(8) <=> C7H12O(3335) + 2BF(1) # Reaction 1158 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.223} - note: |- - Reaction index: Chemkin #1158; RMG #56516 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C7H13O(10279) + 2BF_radical_0(2) <=> C7H12O(3335) + 2BF(1) # Reaction 1159 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1159; RMG #56520 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C7H13O(10279) + C8H11O(10) <=> C7H12O(3335) + 2BF(1) # Reaction 1160 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1160; RMG #56524 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C7H13O(10279) + C8H11O(12) <=> C7H12O(3335) + 2BF(1) # Reaction 1161 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1161; RMG #56528 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C7H13O(10279) + C8H11O(14) <=> C7H12O(3335) + 2BF(1) # Reaction 1162 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1162; RMG #56532 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: H_rad(19) + 2BF_radical_0(2) <=> H2(23) + C8H10O(1374) # Reaction 1163 - rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1163; RMG #56841 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), C8H10O(1374); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1374) # Reaction 1164 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 2.613} - note: |- - Reaction index: Chemkin #1164; RMG #56845 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1374); H_rad(19), H2(23); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: H_rad(19) + 2BF_radical_1(4) <=> H2(23) + C8H10O(1397) # Reaction 1165 - rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1165; RMG #56847 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1397); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + 2BF_radical_2(6) <=> H2(23) + C8H10O(1397) # Reaction 1166 - rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1166; RMG #56848 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1397); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C7H13O(10279) <=> H2O2(28) + C7H12O(3335) # Reaction 1167 - rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.592} - note: |- - Reaction index: Chemkin #1167; RMG #56890 - Template reaction: Disproportionation - Flux pairs: hydroperoxyl(17), H2O2(28); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C -- equation: CO(108) + C7H12O(3335) <=> C8H12O2(3461) # Reaction 1168 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.56, -0.05483, -0.149, -0.04851] - - [25.27, 0.492, 0.07984, 0.05477] - - [-0.06342, 0.1761, -0.05467, -1.973e-03] - - [-0.4772, 0.166, -0.01193, -1.668e-03] - - [-0.2625, 0.1041, 1.4e-03, -2.238e-03] - - [-0.06105, 0.04773, 6.275e-04, -4.453e-03] - note: |- - Reaction index: Chemkin #1168; RMG #57183 - PDep reaction: PDepNetwork #760 - Flux pairs: CO(108), C8H12O2(3461); C7H12O(3335), C8H12O2(3461); -- equation: CO(108) + C7H12O(3335) <=> C8H12O2(3585) # Reaction 1169 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.29, -0.5147, -0.2743, -9.238e-03] - - [26.92, 1.183, 0.09865, -0.02481] - - [0.2327, 0.2651, 6.704e-03, 0.02717] - - [-0.4574, 0.09831, -0.03267, 0.0127] - - [-0.2717, 0.07697, -9.247e-03, -0.01117] - - [-0.0727, 0.04875, 0.01856, -7.477e-03] - note: |- - Reaction index: Chemkin #1169; RMG #57186 - PDep reaction: PDepNetwork #760 - Flux pairs: CO(108), C8H12O2(3585); C7H12O(3335), C8H12O2(3585); -- equation: CO(108) + C7H12O(3335) <=> OH(18) + 2BF_radical_3(8) # Reaction 1170 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.9, -1.676, -0.06064, -6.937e-03] - - [28.83, 0.653, -0.05613, 6.406e-03] - - [0.624, 0.4302, -0.04417, -0.01065] - - [-0.2308, 0.2473, 6.677e-03, -7.061e-03] - - [-0.1624, 0.08905, 0.02419, -4.858e-03] - - [-0.02716, 8.185e-03, 0.02198, -4.662e-04] - note: |- - Reaction index: Chemkin #1170; RMG #57187 - PDep reaction: PDepNetwork #760 - Flux pairs: C7H12O(3335), 2BF_radical_3(8); CO(108), OH(18); -- equation: CO(108) + C7H12O(3335) <=> OH(18) + C8H11O(14) # Reaction 1171 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-48.3, -1.626, -0.103, -0.01387] - - [35.37, 0.7844, -0.05319, 0.01891] - - [-0.4613, 0.4115, -0.02811, -0.01873] - - [-0.3605, 0.1679, 0.03471, -0.01348] - - [-0.1733, 0.03227, 0.03836, -2.306e-03] - - [-0.0167, -4.946e-03, 0.01456, 3.765e-03] - note: |- - Reaction index: Chemkin #1171; RMG #57188 - PDep reaction: PDepNetwork #760 - Flux pairs: C7H12O(3335), C8H11O(14); CO(108), OH(18); -- equation: C3H6(177) + C6H8O(3457) <=> R1_44(40) + 2BF_radical_1(4) # Reaction 1172 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.92, -0.5076, -0.207, -0.02461] - - [17.96, 0.53, 0.1917, 3.108e-03] - - [-0.1246, 0.06298, 0.05249, 0.02541] - - [-0.1043, -0.0575, -0.01745, 5.34e-03] - - [6.85e-03, -0.03651, -0.02055, -6.085e-03] - - [0.02289, -3.66e-03, -5.594e-03, -4.645e-03] - note: |- - Reaction index: Chemkin #1172; RMG #58127 - PDep reaction: PDepNetwork #630 - Flux pairs: C6H8O(3457), 2BF_radical_1(4); C3H6(177), R1_44(40); -- equation: C7H8O(4713) <=> C7H8O(1423) # Reaction 1173 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.939, 2.932, -0.2529, 0.02719] - - [-1.331, 0.5247, 0.05175, -0.04442] - - [-0.6265, 0.1239, 0.06957, 4.611e-03] - - [-0.3814, 0.04976, 0.02903, 9.179e-03] - - [-0.2523, 0.04952, 8.454e-03, -2.504e-04] - - [-0.1507, 0.03351, 3.416e-03, -3.045e-03] - note: |- - Reaction index: Chemkin #1173; RMG #58846 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(1423); -- equation: C7H8O(4713) <=> C7H8O(4707) # Reaction 1174 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.179, 2.777, -0.3418, -0.01233] - - [-0.8743, 0.5677, 0.0831, -0.02804] - - [-0.5737, 0.1009, 0.05597, 3.715e-04] - - [-0.4407, 0.05781, 0.03195, 9.351e-03] - - [-0.2825, 0.06309, 0.01563, 2.324e-03] - - [-0.1396, 0.04093, 7.364e-03, -1.531e-03] - note: |- - Reaction index: Chemkin #1174; RMG #58913 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(4707); -- equation: C7H8O(4713) <=> C7H8O(4800) # Reaction 1175 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.933, 2.917, -0.3249, -0.02221] - - [-1.033, 0.7102, 0.1235, -0.03121] - - [-0.7386, 0.1206, 0.07535, 9.643e-03] - - [-0.443, 0.03659, 0.03171, 0.01456] - - [-0.2085, 0.04137, 0.01059, 1.943e-03] - - [-0.08388, 0.02646, 4.252e-03, -2.61e-03] - note: |- - Reaction index: Chemkin #1175; RMG #58914 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(4800); -- equation: C7H8O(4713) <=> C7H8O(4797) # Reaction 1176 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.344, 2.863, -0.332, -0.01848] - - [0.06287, 0.6606, 0.1068, -0.03079] - - [-0.5315, 0.1189, 0.06844, 5.392e-03] - - [-0.5083, 0.04777, 0.03315, 0.01261] - - [-0.25, 0.05081, 0.01343, 2.328e-03] - - [-0.0822, 0.03257, 5.755e-03, -2.205e-03] - note: |- - Reaction index: Chemkin #1176; RMG #58915 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(4797); -- equation: C7H8O(4713) <=> C7H8O(1844) # Reaction 1177 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.056, 2.844, -0.1344, 0.02117] - - [-0.3609, 0.9444, 3.538e-03, -0.03269] - - [-0.9615, 0.2322, 0.08369, -0.01023] - - [-0.3859, -0.04851, 0.03302, 0.01146] - - [-0.1085, -0.05739, -8.102e-03, 6.691e-03] - - [-0.02616, -8.24e-03, -0.01116, -1.317e-03] - note: |- - Reaction index: Chemkin #1177; RMG #58845 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(1844); -- equation: C7H8O(4713) <=> C7H8O(4796) # Reaction 1178 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.49, 1.285, -0.4478, 7.725e-03] - - [-0.9385, 1.159, 0.01935, -0.0241] - - [-0.8079, 0.2663, 0.07636, -2.452e-03] - - [-0.4618, 0.02798, 0.06185, 6.932e-03] - - [-0.2051, 0.01268, 0.02621, 2.301e-03] - - [-0.08858, 0.02609, 2.976e-03, -5.707e-04] - note: |- - Reaction index: Chemkin #1178; RMG #58917 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(4796); -- equation: C7H8O(4707) <=> C7H8O(3872) # Reaction 1179 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.92, 3.665, -0.2047, -0.08864] - - [26.86, 0.1469, 0.08646, 0.03391] - - [-2.285, 0.1249, 0.07098, 0.02632] - - [-0.612, -0.02284, -0.01154, -2.535e-03] - - [-0.4123, -2.956e-03, -5.574e-04, 4.262e-04] - - [-0.2621, 9.572e-03, 6.992e-03, 3.743e-03] - note: |- - Reaction index: Chemkin #1179; RMG #58267 - PDep reaction: PDepNetwork #291 - Flux pairs: C7H8O(4707), C7H8O(3872); -- equation: C7H8O(4800) <=> C7H8O(3872) # Reaction 1180 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.26, 3.74, -0.1622, -0.07313] - - [14.73, 0.1787, 0.1064, 0.04305] - - [-2.483, 0.06037, 0.03769, 0.01724] - - [-0.5051, -0.04168, -0.02227, -6.492e-03] - - [-0.3505, 0.01539, 7.377e-03, 1.236e-03] - - [-0.1835, 9.962e-03, 6.614e-03, 3.19e-03] - note: |- - Reaction index: Chemkin #1180; RMG #58362 - PDep reaction: PDepNetwork #292 - Flux pairs: C7H8O(4800), C7H8O(3872); -- equation: C7H8O(4797) <=> C7H8O(3872) # Reaction 1181 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.46, 3.729, -0.1684, -0.07563] - - [17.59, 0.1795, 0.1065, 0.04268] - - [-2.24, 0.06473, 0.04019, 0.01818] - - [-0.6005, -0.04459, -0.02382, -6.943e-03] - - [-0.3641, 0.01583, 7.5e-03, 1.141e-03] - - [-0.1839, 0.01162, 7.619e-03, 3.603e-03] - note: |- - Reaction index: Chemkin #1181; RMG #58457 - PDep reaction: PDepNetwork #293 - Flux pairs: C7H8O(4797), C7H8O(3872); -- equation: C7H8O(4796) <=> C7H8O(3872) # Reaction 1182 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.96, 3.201, -0.4093, -0.1243] - - [28.59, -0.1642, -0.04722, 9.997e-03] - - [-2.316, 0.3316, 0.1568, 0.03442] - - [-0.5185, 0.06228, 0.01975, -4.52e-04] - - [-0.2844, -0.03986, -0.01312, 1.295e-03] - - [-0.1701, -0.01537, 3.136e-03, 6.84e-03] - note: |- - Reaction index: Chemkin #1182; RMG #58563 - PDep reaction: PDepNetwork #468 - Flux pairs: C7H8O(4796), C7H8O(3872); -- equation: C7H8O(4713) <=> C7H8O(3872) # Reaction 1183 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.1, 3.936, -0.03951, -0.01751] - - [5.355, 0.07313, 0.04487, 0.01964] - - [-1.215, 1.788e-03, 4.259e-04, -4.707e-04] - - [-0.3372, -0.01892, -0.01004, -2.929e-03] - - [-0.1888, 3.894e-03, 1.272e-03, -4.249e-04] - - [-0.1207, 3.452e-03, 2.092e-03, 8.375e-04] - note: |- - Reaction index: Chemkin #1183; RMG #58916 - PDep reaction: PDepNetwork #766 - Flux pairs: C7H8O(4713), C7H8O(3872); -- equation: C3H6(177) + C6H8O(3458) <=> R1_44(40) + 2BF_radical_1(4) # Reaction 1184 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.8, -0.4053, -0.2024, -0.0517] - - [21.21, 0.327, 0.1456, 0.02161] - - [-0.1772, 0.08645, 0.05475, 0.02282] - - [-0.2376, 0.01183, 0.01202, 9.008e-03] - - [-0.1203, -9.61e-03, -3.706e-03, 5.861e-04] - - [-0.03918, -0.0105, -6.043e-03, -2.071e-03] - note: |- - Reaction index: Chemkin #1184; RMG #60107 - PDep reaction: PDepNetwork #593 - Flux pairs: C6H8O(3458), 2BF_radical_1(4); C3H6(177), R1_44(40); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1620) # Reaction 1185 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.68, -0.1002, -0.06414, -0.03045] - - [18.21, 0.08377, 0.05236, 0.02354] - - [0.6786, 0.0179, 0.01188, 6.064e-03] - - [0.1437, -4.422e-03, -2.258e-03, -4.85e-04] - - [0.02449, -3.001e-03, -1.868e-03, -8.218e-04] - - [4.336e-03, -7.008e-04, -5.336e-04, -3.345e-04] - note: |- - Reaction index: Chemkin #1185; RMG #61116 - PDep reaction: PDepNetwork #67 - Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); -- equation: C8H13O2(2841) <=> CH2CO(107) + C6H11O(2185) # Reaction 1186 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.427, 0.02358, -0.2368, -0.04969] - - [13.37, 0.7136, -0.01634, 0.03527] - - [0.18, 0.4346, -1.202e-03, 2.849e-03] - - [-0.1258, 0.1967, 3.555e-03, -0.01188] - - [-0.1246, 0.06937, 1.299e-03, -0.01235] - - [-0.06848, 0.02912, 7.79e-03, -6.724e-03] - note: |- - Reaction index: Chemkin #1186; RMG #61168 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), CH2CO(107); C8H13O2(2841), C6H11O(2185); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1620) # Reaction 1187 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.95, -0.04461, -0.02831, -0.01323] - - [15.41, 0.04519, 0.02776, 0.01203] - - [-0.3988, 3.312e-03, 3.119e-03, 2.455e-03] - - [-4.649e-03, -9.799e-03, -6.62e-03, -3.468e-03] - - [0.1301, -6.342e-03, -4.191e-03, -2.135e-03] - - [0.1071, 3.958e-03, 2.44e-03, 1.057e-03] - note: |- - Reaction index: Chemkin #1187; RMG #61224 - PDep reaction: PDepNetwork #57 - Flux pairs: C5H5O(1326), C5H5O3(1620); hydroperoxyl(17), H_rad(19); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1621) # Reaction 1188 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.18, -8.036e-06, -5.607e-06, -3.166e-06] - - [13.51, 5.367e-06, 3.745e-06, 2.114e-06] - - [1.028, -1.454e-07, -1.014e-07, -5.726e-08] - - [0.2451, 1.831e-08, 1.278e-08, 7.213e-09] - - [0.05118, 1.66e-08, 1.158e-08, 6.539e-09] - - [0.0119, 3.189e-09, 2.225e-09, 1.256e-09] - note: |- - Reaction index: Chemkin #1188; RMG #61283 - PDep reaction: PDepNetwork #64 - Flux pairs: C5H5O(1326), C5H5O3(1621); hydroperoxyl(17), H_rad(19); -- equation: O2(16) + C7H13O(10279) <=> hydroperoxyl(17) + C7H12O(3335) # Reaction 1189 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.764, -0.3191, -0.1554, -0.04084] - - [4.064, 0.3171, 0.1315, 0.01558] - - [0.1574, -0.05718, -9.663e-03, 0.01057] - - [0.06364, 0.01519, 3.869e-03, -5.045e-04] - - [0.0249, 0.02215, 0.01214, 3.766e-03] - - [2.061e-03, 7.669e-04, 1.979e-03, 1.903e-03] - note: |- - Reaction index: Chemkin #1189; RMG #61527 - PDep reaction: PDepNetwork #742 - Flux pairs: C7H13O(10279), C7H12O(3335); O2(16), hydroperoxyl(17); -- equation: H2O(27) + M <=> H_rad(19) + OH(18) + M # Reaction 1190 - type: three-body - rate-constant: {A: 6.06e+27, b: -3.312, Ea: 120.77} - efficiencies: {N2: 2.0, H2O(27): 0.0, H2(23): 3.0, O2(16): 0.0, CO(108): 1.9} - note: |- - Reaction index: Chemkin #1190; RMG #11 - Library reaction: primaryH2O2 - Flux pairs: H2O(27), H_rad(19); H2O(27), OH(18); -- equation: H2O(27) + H2O(27) <=> H_rad(19) + OH(18) + H2O(27) # Reaction 1191 - rate-constant: {A: 1.0e+26, b: -2.44, Ea: 120.16} - note: |- - Reaction index: Chemkin #1191; RMG #12 - Library reaction: primaryH2O2 - Flux pairs: H2O(27), H2O(27); H2O(27), H_rad(19); H2O(27), OH(18); -- equation: O2(16) + H_rad(19) + OH(18) <=> O2(16) + H2O(27) # Reaction 1192 - rate-constant: {A: 2.56e+22, b: -1.835, Ea: 0.8} - note: |- - Reaction index: Chemkin #1192; RMG #13 - Library reaction: primaryH2O2 - Flux pairs: O2(16), O2(16); H_rad(19), H2O(27); OH(18), H2O(27); -- equation: OH(18) + OH(18) <=> O(26) + H2O(27) # Reaction 1193 - rate-constant: {A: 2.668e+06, b: 1.82, Ea: -1.647} - note: |- - Reaction index: Chemkin #1193; RMG #16 - Library reaction: primaryH2O2 - Flux pairs: OH(18), H2O(27); OH(18), O(26); -- equation: OH(18) + hydroperoxyl(17) <=> O2(16) + H2O(27) # Reaction 1194 - rate-constant: {A: 2.14e+06, b: 1.65, Ea: 2.18} - note: |- - Reaction index: Chemkin #1194; RMG #17 - Library reaction: primaryH2O2 - Flux pairs: hydroperoxyl(17), O2(16); OH(18), H2O(27); -- equation: O(26) + H2O(27) <=> H_rad(19) + hydroperoxyl(17) # Reaction 1195 - rate-constant: {A: 2.2e+08, b: 2.0, Ea: 61.6} - note: |- - Reaction index: Chemkin #1195; RMG #21 - Library reaction: primaryH2O2 - Flux pairs: H2O(27), hydroperoxyl(17); O(26), H_rad(19); -- equation: OH(18) + H2O(27) <=> hydroperoxyl(17) + H2(23) # Reaction 1196 - rate-constant: {A: 7.9e+09, b: 0.43, Ea: 71.7} - note: |- - Reaction index: Chemkin #1196; RMG #22 - Library reaction: primaryH2O2 - Flux pairs: H2O(27), hydroperoxyl(17); OH(18), H2(23); -- equation: H_rad(19) + H2O2(28) <=> OH(18) + H2O(27) # Reaction 1197 - rate-constant: {A: 2.03e+07, b: 2.02, Ea: 2.62} - note: |- - Reaction index: Chemkin #1197; RMG #25 - Library reaction: primaryH2O2 - Flux pairs: H2O2(28), H2O(27); H_rad(19), OH(18); -- equation: OH(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27) # Reaction 1198 - duplicate: true - rate-constant: {A: 1.74e+12, b: 0.0, Ea: 0.318} - note: |- - Reaction index: Chemkin #1198; RMG #27 - Library reaction: primaryH2O2 -- equation: OH(18) + H2O2(28) <=> hydroperoxyl(17) + H2O(27) # Reaction 1199 - duplicate: true - rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7.269} - note: |- - Reaction index: Chemkin #1199; RMG #27 - Library reaction: primaryH2O2 -- equation: OH(18) + H2(23) <=> H_rad(19) + H2O(27) # Reaction 1200 - rate-constant: {A: 2.14e+08, b: 1.52, Ea: 3.45} - note: |- - Reaction index: Chemkin #1200; RMG #29 - Library reaction: primaryH2O2 - Flux pairs: OH(18), H2O(27); H2(23), H_rad(19); -- equation: O2(16) + H2(23) <=> O(26) + H2O(27) # Reaction 1201 - rate-constant: {A: 3.0e+13, b: 0.0, Ea: 69.545} - note: |- - Reaction index: Chemkin #1201; RMG #46 - Library reaction: primaryH2O2 - Flux pairs: O2(16), H2O(27); H2(23), O(26); -- equation: O(26) + H2O2(28) <=> O2(16) + H2O(27) # Reaction 1202 - rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97} - note: |- - Reaction index: Chemkin #1202; RMG #50 - Library reaction: primaryH2O2 - Flux pairs: H2O2(28), O2(16); O(26), H2O(27); -- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_0(2) # Reaction 1203 - rate-constant: {A: 2.91773, b: 3.45, Ea: 2.293} - note: |- - Reaction index: Chemkin #1203; RMG #52 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), 2BF_radical_0(2); OH(18), H2O(27); -- equation: OH(18) + 2BF(1) <=> H2O(27) + C8H11O(10) # Reaction 1204 - rate-constant: {A: 12.6483, b: 3.646, Ea: 4.612} - note: |- - Reaction index: Chemkin #1204; RMG #58 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), C8H11O(10); OH(18), H2O(27); -- equation: OH(18) + 2BF(1) <=> H2O(27) + C8H11O(12) # Reaction 1205 - rate-constant: {A: 3.94312, b: 3.756, Ea: 4.509} - note: |- - Reaction index: Chemkin #1205; RMG #60 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), C8H11O(12); OH(18), H2O(27); -- equation: OH(18) + 2BF(1) <=> H2O(27) + C8H11O(14) # Reaction 1206 - rate-constant: {A: 14.406, b: 3.778, Ea: 5.859} - note: |- - Reaction index: Chemkin #1206; RMG #62 - Library reaction: 2BF_H_Abstraction - Flux pairs: 2BF(1), C8H11O(14); OH(18), H2O(27); -- equation: O(26) + C2H4(103) <=> H2O(27) + hcch(101) # Reaction 1207 - rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1207; RMG #166 - Library reaction: C2H4+O_Klipp2017 - Flux pairs: C2H4(103), hcch(101); O(26), H2O(27); -- equation: OH(18) + P1_44(41) <=> H2O(27) + R1_44(40) # Reaction 1208 - rate-constant: {A: 5.83e+04, b: 2.6, Ea: 2.19} - note: |- - Reaction index: Chemkin #1208; RMG #244 - Library reaction: CurranPentane - Flux pairs: P1_44(41), R1_44(40); OH(18), H2O(27); -- equation: OH(18) + IC3H7(176) <=> H2O(27) + C3H6(177) # Reaction 1209 - rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1209; RMG #658 - Library reaction: CurranPentane - Flux pairs: IC3H7(176), C3H6(177); OH(18), H2O(27); -- equation: OH(18) + CH2CHO(73) <=> H2O(27) + CH2CO(107) # Reaction 1210 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1210; RMG #3273 - Library reaction: FFCM1(-) - Flux pairs: CH2CHO(73), CH2CO(107); OH(18), H2O(27); -- equation: OH(18) + CH3CO(104) <=> H2O(27) + CH2CO(107) # Reaction 1211 - rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1211; RMG #3278 - Library reaction: FFCM1(-) - Flux pairs: CH3CO(104), CH2CO(107); OH(18), H2O(27); -- equation: OH(18) + CH2O(86) <=> H_rad(19) + H2O(27) + CO(108) # Reaction 1212 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.04 atm, A: 7.0e+10, b: 0.911, Ea: 8.646} - - {P: 1.0 atm, A: 7.2e+10, b: 0.892, Ea: 9.31} - - {P: 10.0 atm, A: 8.4e+10, b: 0.879, Ea: 9.843} - note: |- - Reaction index: Chemkin #1212; RMG #3297 - Library reaction: NOx2018 - Flux pairs: CH2O(86), CO(108); OH(18), H_rad(19); OH(18), H2O(27); -- equation: OH(18) + C2H5(127) <=> H2O(27) + C2H4(103) # Reaction 1213 - type: pressure-dependent-Arrhenius - rate-constants: - - {P: 0.001 atm, A: 1.3e+19, b: -1.96, Ea: 0.273} - - {P: 0.01 atm, A: 1.2e+19, b: -1.953, Ea: 0.239} - - {P: 0.1 atm, A: 4.1e+19, b: -2.101, Ea: 0.625} - - {P: 1.0 atm, A: 7.9e+22, b: -2.989, Ea: 3.863} - - {P: 10.0 atm, A: 2.8e+24, b: -3.329, Ea: 7.749} - - {P: 100.0 atm, A: 4.7e+18, b: -1.581, Ea: 7.999} - note: |- - Reaction index: Chemkin #1213; RMG #3332 - Library reaction: NOx2018 - Flux pairs: C2H5(127), C2H4(103); OH(18), H2O(27); -- equation: OH(18) + NC3H7(175) <=> H2O(27) + C3H6(177) # Reaction 1214 - rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - note: |2- - Reaction index: Chemkin #1214; RMG #4271 - Library reaction: JetSurF2.0 - Flux pairs: H2O(27), H2O(27); H_rad(19), H2(23); H_rad(19), H2(23); - H_rad(19)+H_rad(19)+H2O(27)<=>H2(23)+H2O(27) 5.624000e+19 -1.250 0.000 - Reaction index: Chemkin #1215; RMG #4317 - Library reaction: JetSurF2.0 - Flux pairs: NC3H7(175), C3H6(177); OH(18), H2O(27); -- equation: OH(18) + PC4H9(264) <=> H2O(27) + C4H8-1(270) # Reaction 1215 - rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1216; RMG #4348 - Library reaction: JetSurF2.0 - Flux pairs: PC4H9(264), C4H8-1(270); OH(18), H2O(27); -- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_2(6) # Reaction 1216 - rate-constant: {A: 1.400115e+07, b: 1.6, Ea: 0.471} - note: |- - Reaction index: Chemkin #1217; RMG #16957 - Template reaction: H_Abstraction - Flux pairs: OH(18), H2O(27); 2BF(1), 2BF_radical_2(6); - From training reaction 3104 used for C/H2/NonDeC;O_pri_rad - Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_1(4) # Reaction 1217 - rate-constant: {A: 1.400115e+07, b: 1.6, Ea: 0.471} - note: |- - Reaction index: Chemkin #1218; RMG #16958 - Template reaction: H_Abstraction - Flux pairs: OH(18), H2O(27); 2BF(1), 2BF_radical_1(4); - From training reaction 3104 used for C/H2/NonDeC;O_pri_rad - Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1218 - rate-constant: {A: 67.0, b: 3.475, Ea: -2.8} - note: |- - Reaction index: Chemkin #1219; RMG #16959 - Template reaction: H_Abstraction - Flux pairs: OH(18), H2O(27); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: OH(18) + 2BF(1) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1219 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6563, -0.3978, -0.1803, -0.03876] - - [8.427, 0.2453, 0.1065, 0.01558] - - [0.2627, 0.1031, 0.03588, 2.487e-03] - - [0.102, 0.01424, 9.258e-03, 4.676e-03] - - [0.07307, 0.01302, 8.287e-03, 2.915e-03] - - [0.01702, 4.624e-04, 2.358e-03, 1.731e-03] - note: |- - Reaction index: Chemkin #1220; RMG #18506 - PDep reaction: PDepNetwork #180 - Flux pairs: 2BF(1), 2BF_radical_3(8); OH(18), H2O(27); -- equation: C8H12O2(2871) <=> H2O(27) + C8H10O(1422) # Reaction 1220 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.37, -0.3104, -0.2911, 0.0315] - - [22.18, 1.547, -0.02995, -0.08926] - - [-0.6475, 0.5017, 0.1213, -0.02515] - - [-0.4828, 0.08366, 0.05971, 0.01639] - - [-0.2132, -1.037e-03, 2.951e-03, 0.01037] - - [-0.06035, -0.0105, -9.936e-04, 9.587e-04] - note: |- - Reaction index: Chemkin #1221; RMG #23627 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), H2O(27); C8H12O2(2871), C8H10O(1422); -- equation: C8H12O2(3210) <=> H2O(27) + C8H10O(1422) # Reaction 1221 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.46, -1.01, -0.2993, -0.01115] - - [22.17, 1.159, 0.1019, -0.02996] - - [-0.1565, 0.1816, 0.02923, 8.39e-03] - - [-0.2345, 0.02347, -4.192e-03, 0.0221] - - [-0.1506, 0.04393, -0.01905, 7.325e-03] - - [-0.08782, 0.05718, -7.199e-03, -4.368e-03] - note: |- - Reaction index: Chemkin #1222; RMG #23836 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), H2O(27); C8H12O2(3210), C8H10O(1422); -- equation: C8H12O2(2847) <=> H2O(27) + C8H10O(1422) # Reaction 1222 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.56, -0.5996, -0.4423, -0.02006] - - [22.71, 1.597, 0.01952, -0.06076] - - [-0.898, 0.3849, 0.09067, -0.02226] - - [-0.6095, 0.05803, 0.05226, 0.01571] - - [-0.319, 0.02308, 0.01036, 0.01091] - - [-0.1392, 0.01803, 4.746e-03, -6.16e-04] - note: |- - Reaction index: Chemkin #1223; RMG #23877 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), H2O(27); C8H12O2(2847), C8H10O(1422); -- equation: C8H12O2(3189) <=> H2O(27) + C8H10O(1422) # Reaction 1223 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.905, 0.901, -0.2768, -0.01398] - - [9.219, 1.013, 0.1459, -0.03517] - - [-0.417, 0.0633, 0.06539, 4.499e-03] - - [-0.2389, -0.0685, 0.02128, 0.0208] - - [-0.1091, -0.01868, -4.977e-03, 8.387e-03] - - [-0.05546, 0.02306, -2.538e-03, -2.689e-03] - note: |- - Reaction index: Chemkin #1224; RMG #23918 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), H2O(27); C8H12O2(3189), C8H10O(1422); -- equation: C8H12O2(3601) <=> H2O(27) + C8H10O(1422) # Reaction 1224 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.43, 0.829, -0.2918, -0.01456] - - [13.76, 1.005, 0.1334, -0.03656] - - [-0.346, 0.09202, 0.06345, 9.123e-04] - - [-0.3248, -0.05207, 0.02628, 0.0176] - - [-0.2017, -0.01736, 2.012e-04, 8.862e-03] - - [-0.08138, 0.01896, -1.821e-03, -9.979e-04] - note: |- - Reaction index: Chemkin #1225; RMG #23959 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), H2O(27); C8H12O2(3601), C8H10O(1422); -- equation: C8H12O2(3525) <=> H2O(27) + C8H10O(1422) # Reaction 1225 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.26, 0.9307, -0.1945, -4.396e-04] - - [22.2, 0.7993, 6.731e-03, -0.05556] - - [-0.32, 0.167, 0.06339, 2.454e-03] - - [-0.1222, -0.04573, 0.03497, 0.01623] - - [-0.08471, -0.02526, 5.664e-03, 7.685e-03] - - [-0.09428, 0.01988, -2.031e-04, -1.479e-04] - note: |- - Reaction index: Chemkin #1226; RMG #24116 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), H2O(27); C8H12O2(3525), C8H10O(1422); -- equation: C8H12O2(4192) <=> H2O(27) + C8H10O(1422) # Reaction 1226 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.28, -0.4431, -0.3995, 0.04075] - - [22.79, 1.367, -0.07371, -0.08523] - - [-0.3186, 0.2616, 0.1023, -0.02046] - - [-0.2589, -0.05343, 0.05096, 0.01651] - - [-0.1404, -7.035e-03, 1.394e-04, 8.265e-03] - - [-0.09064, 0.05113, -3.493e-03, -3.576e-03] - note: |- - Reaction index: Chemkin #1227; RMG #25475 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), H2O(27); C8H12O2(4192), C8H10O(1422); -- equation: C8H13O2(2655) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1227 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.53, 1.434, -0.2267, -0.03344] - - [17.68, 0.2034, 0.09285, 0.0111] - - [-0.3218, 0.1922, 0.04935, -6.911e-03] - - [-0.1718, 0.07819, 0.01947, 6.358e-04] - - [-0.09255, 0.03545, 0.0133, 2.227e-03] - - [-0.04336, 1.957e-03, 5.891e-03, 2.734e-03] - note: |- - Reaction index: Chemkin #1228; RMG #54386 - PDep reaction: PDepNetwork #737 - Flux pairs: C8H13O2(2655), H2O(27); C8H13O2(2655), 2BF_radical_3(8); -- equation: C8H13O2(2658) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1228 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.13, -0.2779, -0.425, -0.04836] - - [19.5, 1.185, 0.07354, 9.391e-03] - - [0.1273, 0.4132, 0.01931, -0.02879] - - [-0.1084, 0.1578, 0.04201, -0.01306] - - [-0.08566, 0.1076, 0.03821, -1.172e-03] - - [-0.06368, 0.0345, 0.02026, 2.755e-03] - note: |- - Reaction index: Chemkin #1229; RMG #55337 - PDep reaction: PDepNetwork #215 - Flux pairs: C8H13O2(2658), H2O(27); C8H13O2(2658), 2BF_radical_3(8); -- equation: C8H13O2(2841) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1229 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.71, 0.09803, -0.2822, -0.0295] - - [19.29, 0.8507, -0.0115, 0.01209] - - [0.07259, 0.369, 0.01059, -0.0263] - - [-0.0992, 0.164, 0.02763, -0.01262] - - [-0.1008, 0.101, 0.02674, -2.197e-03] - - [-0.07284, 0.03582, 0.01727, 1.704e-04] - note: |- - Reaction index: Chemkin #1230; RMG #55421 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), H2O(27); C8H13O2(2841), 2BF_radical_3(8); -- equation: C8H13O2(2692) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1230 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.66, 1.58, -0.1975, -0.04911] - - [18.24, 0.2331, 0.1024, 0.01592] - - [0.02371, 0.09544, 0.03229, 1.081e-03] - - [-0.147, 0.02662, 0.01571, 6.999e-03] - - [-0.1005, 0.02318, 0.01369, 5.062e-03] - - [-0.02121, 3.503e-03, 3.976e-03, 2.344e-03] - note: |- - Reaction index: Chemkin #1231; RMG #55795 - PDep reaction: PDepNetwork #738 - Flux pairs: C8H13O2(2692), H2O(27); C8H13O2(2692), 2BF_radical_3(8); -- equation: C8H13O2(10272) <=> H2O(27) + 2BF_radical_3(8) # Reaction 1231 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.1, 0.4014, -0.2366, -0.02699] - - [16.49, 1.052, -9.109e-03, 1.098e-03] - - [0.0676, 0.3295, 0.05544, -0.03097] - - [-0.01745, 0.06306, 0.06454, -5.884e-03] - - [0.0517, 0.03382, 0.03194, 0.01037] - - [3.072e-03, 0.01053, 8.769e-03, 7.85e-03] - note: |- - Reaction index: Chemkin #1232; RMG #56177 - PDep reaction: PDepNetwork #739 - Flux pairs: C8H13O2(10272), H2O(27); C8H13O2(10272), 2BF_radical_3(8); -- equation: H2O(27) + C8H10O(1422) <=> CO(108) + C7H12O(3335) # Reaction 1232 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.42, -2.421, -0.271, -0.0106] - - [27.87, 1.208, 0.09966, -0.0219] - - [0.3523, 0.289, 1.478e-03, 0.02911] - - [-0.4589, 0.1123, -0.03186, 6.999e-03] - - [-0.2653, 0.07534, -8.256e-04, -0.01368] - - [-0.06529, 0.04145, 0.02377, -5.798e-03] - note: |- - Reaction index: Chemkin #1233; RMG #62366 - PDep reaction: PDepNetwork #798 - Flux pairs: C8H10O(1422), C7H12O(3335); H2O(27), CO(108); -- equation: OH(18) + PB8(20) <=> H2O(27) + 2BF(1) # Reaction 1233 - rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1234; RMG #62077 - Template reaction: Disproportionation - Flux pairs: OH(18), H2O(27); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -- equation: OH(18) + PB9(21) <=> H2O(27) + 2BF(1) # Reaction 1234 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1235; RMG #62078 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + PB10(22) <=> H2O(27) + 2BF(1) # Reaction 1235 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1236; RMG #62079 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C8H13O(1335) <=> H2O(27) + 2BF(1) # Reaction 1236 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1237; RMG #62080 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + 2BF_radical_3(8) <=> H2O(27) + C8H10O(1422) # Reaction 1237 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1238; RMG #62264 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1422) # Reaction 1238 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1239; RMG #62265 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: H2O(27) + C8H10O(1422) <=> C8H12O2(3461) # Reaction 1239 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.66, 0.7414, -0.3952, -0.0621] - - [21.32, 1.113, 0.2204, -9.305e-03] - - [-0.3261, -0.02073, 0.04372, 8.003e-03] - - [-0.4021, -0.07297, 0.01532, 0.0217] - - [-0.2335, 4.886e-03, -2.719e-04, 8.17e-03] - - [-0.1133, 0.0331, 1.911e-03, -3.973e-03] - note: |- - Reaction index: Chemkin #1240; RMG #62361 - PDep reaction: PDepNetwork #798 - Flux pairs: H2O(27), C8H12O2(3461); C8H10O(1422), C8H12O2(3461); -- equation: H2O(27) + C8H10O(1422) <=> C8H12O2(3585) # Reaction 1240 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.87, 1.164, -0.2022, 3.343e-03] - - [23.55, 0.8293, 0.09879, -0.05518] - - [0.4539, 0.04078, 0.09061, 0.02229] - - [-0.1504, -0.08713, 5.729e-04, 0.02413] - - [-0.1373, -9.89e-03, -0.01667, 1.782e-04] - - [-0.07327, 0.02692, 2.325e-03, -5.595e-03] - note: |- - Reaction index: Chemkin #1241; RMG #62363 - PDep reaction: PDepNetwork #798 - Flux pairs: H2O(27), C8H12O2(3585); C8H10O(1422), C8H12O2(3585); -- equation: H2O(27) + C8H10O(1422) <=> OH(18) + 2BF_radical_3(8) # Reaction 1241 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.04, -0.7666, -0.2385, -0.0136] - - [25.46, 0.7884, 0.169, -0.03354] - - [0.2504, -2.982e-03, 0.06174, 0.02429] - - [-0.1568, -0.06822, -7.224e-03, 0.01966] - - [-0.1218, -3.323e-03, -0.01205, -2.923e-03] - - [-0.06475, 0.02353, 5.365e-03, -4.138e-03] - note: |- - Reaction index: Chemkin #1242; RMG #62364 - PDep reaction: PDepNetwork #798 - Flux pairs: C8H10O(1422), 2BF_radical_3(8); H2O(27), OH(18); -- equation: H2O(27) + C8H10O(1422) <=> OH(18) + C8H11O(14) # Reaction 1242 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-42.78, -0.4105, -0.2136, -0.06457] - - [33.37, 0.4305, 0.2038, 0.04421] - - [-0.7706, -0.03304, 9.75e-04, 0.01427] - - [-0.3598, -0.02962, -0.01442, -1.723e-03] - - [-0.1913, 0.01106, 3.513e-03, -7.99e-04] - - [-0.07198, 0.01479, 7.857e-03, 2.003e-03] - note: |- - Reaction index: Chemkin #1243; RMG #62365 - PDep reaction: PDepNetwork #798 - Flux pairs: C8H10O(1422), C8H11O(14); H2O(27), OH(18); -- equation: C8H10O(8231) <=> C8H10O(1422) # Reaction 1243 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.84, 1.29, -0.4597, -0.05109] - - [22.32, 1.339, 0.1144, -0.04439] - - [-1.087, 0.2863, 0.06289, -0.01185] - - [-0.5604, 0.03009, 0.04184, 0.02228] - - [-0.2199, 0.01665, 8.305e-03, 0.01332] - - [-0.0829, 0.03178, -3.651e-03, 5.331e-04] - note: |- - Reaction index: Chemkin #1244; RMG #75525 - PDep reaction: PDepNetwork #510 - Flux pairs: C8H10O(8231), C8H10O(1422); -- equation: C8H10O(1422) <=> C8H10O(8367) # Reaction 1244 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.58, -1.237, -0.3619, -0.07969] - - [21.87, 1.898, -0.137, 9.022e-03] - - [0.4152, 0.6635, -0.08722, -0.0114] - - [-0.4354, 0.09939, 0.05648, 5.484e-03] - - [-0.3672, -7.063e-03, 0.0611, 7.655e-03] - - [-0.1176, 0.05873, 8.332e-03, -1.5e-03] - note: |- - Reaction index: Chemkin #1245; RMG #62947 - PDep reaction: PDepNetwork #98 - Flux pairs: C8H10O(1422), C8H10O(8367); -- equation: 2BF(1) <=> H_rad(19) + C8H11O(1346) # Reaction 1245 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.07, 0.08844, -0.3133, 0.05277] - - [39.95, 1.44, 0.1066, -0.08526] - - [-0.6719, 0.671, 0.2485, 0.03868] - - [-0.1265, 0.04869, 0.0419, -3.605e-03] - - [0.1613, -0.1448, -0.07828, -0.03164] - - [0.1637, -0.1281, -0.0585, -6.625e-03] - note: |- - Reaction index: Chemkin #1246; RMG #6271 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1346); -- equation: C8H11O(1346) <=> C8H11O(14) # Reaction 1246 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.462, 1.237, -0.2778, 0.04288] - - [4.29, 1.193, -0.0955, -0.04626] - - [-0.8211, 0.6082, 0.02838, -0.04852] - - [-0.4676, 0.3073, 0.0318, -0.01596] - - [-0.2283, 0.1146, 0.02552, -8.959e-04] - - [-0.0819, 7.537e-03, 0.02119, 2.295e-03] - note: |- - Reaction index: Chemkin #1247; RMG #63537 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(14); -- equation: C8H11O(1346) <=> 2BF_radical_0(2) # Reaction 1247 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.648, 0.7017, -0.6788, 2.327e-03] - - [6.546, 1.586, 0.04085, -0.07421] - - [-0.5907, 0.7022, 0.144, -0.04823] - - [-0.4239, 0.3176, 0.08099, -0.01211] - - [-0.1591, 0.06809, 0.0334, 7.416e-03] - - [-0.0453, -0.03374, 0.01711, 9.05e-03] - note: |- - Reaction index: Chemkin #1248; RMG #63775 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), 2BF_radical_0(2); -- equation: C8H11O(1346) <=> 2BF_radical_1(4) # Reaction 1248 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.234, 0.9693, -0.4528, -5.592e-03] - - [4.751, 1.478, 0.03814, -0.02304] - - [-0.7354, 0.5638, 0.03796, -0.03567] - - [-0.415, 0.3059, 0.03993, -0.01476] - - [-0.2213, 0.127, 0.03533, 2.019e-03] - - [-0.09446, 5.407e-03, 0.02156, 3.636e-03] - note: |- - Reaction index: Chemkin #1249; RMG #63776 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), 2BF_radical_1(4); -- equation: C8H11O(1346) <=> 2BF_radical_2(6) # Reaction 1249 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.1926, 0.0552, -0.1661, 0.07461] - - [5.016, 1.414, -0.2369, -0.03638] - - [-0.8029, 0.7546, -0.03112, -0.05095] - - [-0.4364, 0.3761, 8.886e-03, -0.01274] - - [-0.1824, 0.1624, 0.01867, -6.929e-03] - - [-0.06756, 0.03362, 0.02023, -5.198e-03] - note: |- - Reaction index: Chemkin #1250; RMG #63777 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), 2BF_radical_2(6); -- equation: C8H11O(1346) <=> 2BF_radical_3(8) # Reaction 1250 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.5126, -0.209, -0.3708, 0.03357] - - [5.343, 1.833, -0.1792, -0.05101] - - [-0.6874, 0.77, 0.05156, -0.05403] - - [-0.316, 0.2747, 0.06326, -0.01229] - - [-0.1184, 0.08598, 0.02214, 8.214e-03] - - [-0.06523, 0.02062, 3.114e-03, 6.285e-03] - note: |- - Reaction index: Chemkin #1251; RMG #63778 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), 2BF_radical_3(8); -- equation: C8H11O(1346) <=> C8H11O(10) # Reaction 1251 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.784, 1.481, -0.4437, -0.01118] - - [6.487, 1.37, 0.01089, -0.03394] - - [-0.664, 0.5502, 0.1141, -0.03577] - - [-0.3748, 0.2112, 0.05885, -7.747e-03] - - [-0.09638, 0.03958, 0.0201, 2.291e-03] - - [-0.02781, -0.02393, 0.01437, 4.627e-03] - note: |- - Reaction index: Chemkin #1252; RMG #63779 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(10); -- equation: C8H11O(1346) <=> C8H11O(12) # Reaction 1252 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.523, -0.3842, -0.1979, 2.753e-03] - - [8.699, 2.913, -0.2144, -0.1208] - - [0.01097, 0.7102, -0.07032, -4.016e-03] - - [-0.3196, -0.01958, 0.03718, 0.06494] - - [-0.1244, 0.02339, 0.08994, 5.251e-03] - - [-0.04829, 0.02025, 0.03536, -0.02946] - note: |- - Reaction index: Chemkin #1253; RMG #63780 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(12); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(1346) # Reaction 1253 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.55, -1.105, -0.07364, 0.03853] - - [17.25, 1.108, 0.05275, -0.01692] - - [-0.01376, 0.2868, 0.05764, -0.03051] - - [0.324, -0.1788, -0.01501, -0.0103] - - [0.06984, -0.1793, -0.04096, 0.01308] - - [-0.1093, -0.01712, -9.231e-04, 0.01388] - note: |- - Reaction index: Chemkin #1254; RMG #9065 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C8H11O(1346); NC3H7(175), H_rad(19); -- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(1346) # Reaction 1254 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.82, 0.1161, -0.4089, -0.02383] - - [23.2, 1.632, 0.2883, 0.01762] - - [-0.6187, 0.3373, 0.104, 4.468e-04] - - [0.04345, -6.618e-03, 0.03121, -0.01016] - - [0.1863, -0.01482, -7.635e-03, -6.142e-03] - - [0.1215, -0.02626, -0.02266, -4.217e-03] - note: |- - Reaction index: Chemkin #1255; RMG #9363 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1346); -- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(1346) # Reaction 1255 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.02, 0.9186, -0.07782, 0.04082] - - [14.43, 1.094, 0.05929, -0.02054] - - [0.4674, 0.271, 0.05474, -0.03097] - - [0.2936, -0.1791, -0.01545, -7.39e-03] - - [0.03041, -0.1749, -0.03918, 0.01363] - - [-0.07041, -0.01429, -9.216e-04, 0.0122] - note: |- - Reaction index: Chemkin #1256; RMG #9531 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1346); -- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(1346) # Reaction 1256 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.373, 0.6206, -0.2535, -8.642e-03] - - [7.26, 1.172, 0.1171, -6.405e-03] - - [-0.1529, 0.2927, 0.09575, -0.01257] - - [0.08448, -0.01238, 0.0577, 6.894e-03] - - [0.1952, -0.04055, -2.021e-03, 0.01074] - - [0.1719, -0.03077, -0.02544, -1.727e-03] - note: |- - Reaction index: Chemkin #1257; RMG #10822 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1346); -- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(1346) # Reaction 1257 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.47, 0.3559, -0.3116, -0.03126] - - [20.51, 0.9427, 0.04544, 7.076e-03] - - [-1.391, 0.3012, 0.05904, -0.01953] - - [-0.6204, 0.07557, 0.06069, -5.48e-03] - - [-0.3155, 0.04966, 0.02933, 9.67e-03] - - [-0.1324, 0.03844, 6.788e-03, 6.439e-03] - note: |- - Reaction index: Chemkin #1258; RMG #11481 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1346); -- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(1346) # Reaction 1258 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.43, 0.7119, -0.1585, 0.02552] - - [14.55, 0.8331, -0.04492, -0.03653] - - [-1.338, 0.3165, 0.07219, -0.02647] - - [-0.5815, 0.04762, 0.06951, 2.196e-03] - - [-0.225, 3.607e-03, 0.01908, 0.01315] - - [-0.0605, 9.812e-03, -2.908e-03, 5.487e-03] - note: |- - Reaction index: Chemkin #1259; RMG #12161 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1346); -- equation: C8H11O(1346) <=> C8H11O(1442) # Reaction 1259 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.547, -0.229, -0.2535, 0.08477] - - [6.106, 1.542, -0.1978, -0.05384] - - [-0.4335, 0.7758, -0.02624, -0.05512] - - [-0.3736, 0.395, 9.074e-03, -0.01718] - - [-0.2228, 0.1677, 0.02214, -4.419e-03] - - [-0.1035, 0.03387, 0.02268, -2.143e-03] - note: |- - Reaction index: Chemkin #1260; RMG #63781 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(1442); -- equation: C8H11O(1346) <=> C8H11O(1433) # Reaction 1260 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6555, -0.4959, -0.4346, 0.01889] - - [4.796, 1.658, -0.1565, -0.04305] - - [-0.8586, 0.856, 0.01356, -0.04678] - - [-0.4108, 0.4396, 0.03575, -0.01152] - - [-0.1746, 0.1609, 0.02426, -2.464e-03] - - [-0.081, 0.01444, 0.01713, -1.925e-03] - note: |- - Reaction index: Chemkin #1261; RMG #63782 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(1433); -- equation: hydroperoxyl(17) + C8H11O(1346) <=> O2(16) + C8H12O(1339) # Reaction 1261 - rate-constant: {A: 0.06080974, b: 4.001, Ea: 0.885} - note: |- - Reaction index: Chemkin #1262; RMG #14755 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C8H11O(1346), C8H12O(1339); - Estimated using template [X_H;Cd_rad/NonDeC] for rate rule [Orad_O_H;Cd_rad/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(1346) # Reaction 1262 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.87, 0.6041, -0.164, 0.03009] - - [28.0, 0.7058, -0.07556, -0.02831] - - [-1.533, 0.2901, 0.04544, -0.02972] - - [-0.5531, 0.07764, 0.05877, -7.333e-03] - - [-0.2494, 0.03885, 0.0216, 6.266e-03] - - [-0.1322, 0.03245, 2.354e-03, 3.875e-03] - note: |- - Reaction index: Chemkin #1263; RMG #14793 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1346); -- equation: C8H11O(1346) <=> C3H6(177) + C5H5O(1326) # Reaction 1263 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.594, -0.8239, -0.4548, -9.467e-03] - - [5.424, 1.614, 0.06031, -0.02991] - - [-0.6358, 0.5486, 0.06264, -0.03837] - - [-0.2848, 0.2544, 0.05601, -0.01174] - - [-0.09067, 0.08229, 0.04028, 6.696e-03] - - [-0.0341, -0.0213, 0.02037, 6.854e-03] - note: |- - Reaction index: Chemkin #1264; RMG #63786 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), C5H5O(1326); -- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(1346) # Reaction 1264 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.57, -0.6797, -0.3463, 0.06159] - - [27.63, 1.116, -0.02899, -0.04176] - - [-1.229, 0.683, 0.0399, -0.03268] - - [-0.4982, 0.1498, 0.1097, -7.066e-03] - - [-0.1838, 0.07287, 0.05192, 4.941e-03] - - [-0.02951, 0.07719, 7.577e-03, 4.82e-03] - note: |- - Reaction index: Chemkin #1265; RMG #16703 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1346); -- equation: C8H12O2(3210) <=> OH(18) + C8H11O(1346) # Reaction 1265 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-48.2, 0.4677, -0.1233, 0.01331] - - [38.72, 0.6736, -0.08343, -0.01229] - - [-1.514, 0.3688, -9.674e-03, -0.01426] - - [-0.2425, 0.08543, 0.04925, -0.01788] - - [-0.195, 0.02243, 0.03037, 2.001e-03] - - [-0.1293, 0.01727, 5.091e-03, 5.261e-03] - note: |- - Reaction index: Chemkin #1266; RMG #21956 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), OH(18); C8H12O2(3210), C8H11O(1346); -- equation: C8H12O2(2847) <=> OH(18) + C8H11O(1346) # Reaction 1266 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-41.73, 1.989, -7.254e-03, -3.896e-03] - - [40.3, 7.053e-03, 4.969e-03, 2.836e-03] - - [-0.734, 5.016e-03, 3.37e-03, 1.771e-03] - - [-0.2847, -1.652e-03, -1.298e-03, -8.63e-04] - - [-0.2381, 2.208e-03, 1.407e-03, 6.708e-04] - - [-0.08826, -7.706e-04, -4.829e-04, -2.129e-04] - note: |- - Reaction index: Chemkin #1267; RMG #21991 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), OH(18); C8H12O2(2847), C8H11O(1346); -- equation: C8H12O2(2871) <=> OH(18) + C8H11O(1346) # Reaction 1267 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-42.86, 1.954, -0.02998, -0.01482] - - [41.67, -0.04271, -0.02693, -0.01252] - - [-1.526, 0.01177, 8.13e-03, 4.409e-03] - - [-0.651, 0.03195, 0.02024, 9.406e-03] - - [-0.2886, 0.02754, 0.01711, 7.683e-03] - - [-0.0784, 5.744e-03, 3.183e-03, 1.105e-03] - note: |- - Reaction index: Chemkin #1268; RMG #22026 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), OH(18); C8H12O2(2871), C8H11O(1346); -- equation: C8H12O2(3189) <=> OH(18) + C8H11O(1346) # Reaction 1268 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.4, 1.989, -7.445e-03, -4.1e-03] - - [26.42, 0.01021, 7.02e-03, 3.849e-03] - - [-1.419, 3.355e-03, 2.318e-03, 1.283e-03] - - [-0.1172, -4.272e-03, -2.915e-03, -1.574e-03] - - [-0.1012, 2.312e-03, 1.567e-03, 8.339e-04] - - [-0.06713, -1.529e-04, -9.977e-05, -4.895e-05] - note: |- - Reaction index: Chemkin #1269; RMG #22838 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), OH(18); C8H12O2(3189), C8H11O(1346); -- equation: C8H12O2(3601) <=> OH(18) + C8H11O(1346) # Reaction 1269 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.0, 1.989, -7.826e-03, -4.309e-03] - - [31.54, 0.01034, 7.104e-03, 3.892e-03] - - [-1.198, 3.645e-03, 2.517e-03, 1.393e-03] - - [-0.2059, -4.149e-03, -2.827e-03, -1.523e-03] - - [-0.2312, 2.464e-03, 1.67e-03, 8.895e-04] - - [-0.1134, -2.0e-04, -1.32e-04, -6.644e-05] - note: |- - Reaction index: Chemkin #1270; RMG #23071 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), OH(18); C8H12O2(3601), C8H11O(1346); -- equation: C8H12O2(3525) <=> OH(18) + C8H11O(1346) # Reaction 1270 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-44.19, 1.683, -0.1812, -0.06761] - - [41.26, 0.2039, 0.09927, 0.02067] - - [-1.615, -6.076e-03, 7.569e-03, 0.01242] - - [-0.5528, 1.543e-03, 3.455e-03, 4.292e-03] - - [-0.2396, 0.03341, 0.01834, 6.203e-03] - - [-0.1255, 0.01672, 9.443e-03, 3.215e-03] - note: |- - Reaction index: Chemkin #1271; RMG #24498 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), OH(18); C8H12O2(3525), C8H11O(1346); -- equation: C8H12O2(4192) <=> OH(18) + C8H11O(1346) # Reaction 1271 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-48.47, 1.581, -0.2274, -0.0755] - - [42.12, 0.04974, 0.02852, 7.907e-03] - - [-1.894, -0.09561, -0.03408, 3.883e-03] - - [-0.6342, -6.963e-03, -1.649e-03, 1.607e-03] - - [-0.4278, 0.07191, 0.03491, 7.807e-03] - - [-0.2013, 0.05453, 0.02503, 4.439e-03] - note: |- - Reaction index: Chemkin #1272; RMG #25755 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), OH(18); C8H12O2(4192), C8H11O(1346); -- equation: C8H11O(1346) + PB8(20) <=> 2BF(1) + C8H12O(1339) # Reaction 1272 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1273; RMG #47130 - Template reaction: Disproportionation - Flux pairs: PB8(20), C8H12O(1339); C8H11O(1346), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H11O(1346) + PB9(21) <=> 2BF(1) + C8H12O(1339) # Reaction 1273 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1274; RMG #47137 - Template reaction: Disproportionation - Flux pairs: PB9(21), C8H12O(1339); C8H11O(1346), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(1346) + PB10(22) <=> 2BF(1) + C8H12O(1339) # Reaction 1274 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1275; RMG #47144 - Template reaction: Disproportionation - Flux pairs: PB10(22), C8H12O(1339); C8H11O(1346), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(1346) + C8H13O(1335) <=> 2BF(1) + C8H12O(1339) # Reaction 1275 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1276; RMG #47151 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), C8H12O(1339); C8H11O(1346), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: CO(108) + C7H12O(3335) <=> OH(18) + C8H11O(1346) # Reaction 1276 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-54.49, -1.361, -0.1203, 0.01079] - - [40.82, 0.8853, -0.05037, -0.02398] - - [-0.9772, 0.4096, 0.03227, -0.0155] - - [-0.1665, 0.02441, 0.07523, -7.938e-03] - - [-0.1041, -0.03851, 0.02884, 0.01266] - - [-0.03814, -9.913e-03, -5.536e-03, 9.017e-03] - note: |- - Reaction index: Chemkin #1277; RMG #57437 - PDep reaction: PDepNetwork #760 - Flux pairs: C7H12O(3335), C8H11O(1346); CO(108), OH(18); -- equation: H2O(27) + C8H10O(1422) <=> OH(18) + C8H11O(1346) # Reaction 1277 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-49.39, -0.24, -0.1347, -0.0478] - - [39.02, 0.2739, 0.1448, 0.04294] - - [-1.224, -0.02032, -1.108e-03, 8.985e-03] - - [-0.1746, -0.03368, -0.01985, -7.316e-03] - - [-0.1453, 0.01256, 5.185e-03, 2.224e-05] - - [-0.08585, 8.703e-03, 5.752e-03, 2.647e-03] - note: |- - Reaction index: Chemkin #1278; RMG #62654 - PDep reaction: PDepNetwork #798 - Flux pairs: C8H10O(1422), C8H11O(1346); H2O(27), OH(18); -- equation: 2BF(1) <=> H_rad(19) + C8H11O(1730) # Reaction 1278 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-44.48, 1.351, -0.2792, -0.04807] - - [41.88, 0.3756, 0.1083, -0.02346] - - [-1.06, 0.1198, 0.07452, 0.02663] - - [-0.455, 0.02952, 0.02148, 0.01147] - - [-0.05012, -0.01919, -0.0151, -6.579e-03] - - [0.05347, -0.03164, -0.01443, -3.015e-03] - note: |- - Reaction index: Chemkin #1279; RMG #9179 - PDep reaction: PDepNetwork #28 - Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(1730); -- equation: NC3H7(175) + C5H5O(1326) <=> H_rad(19) + C8H11O(1730) # Reaction 1279 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.06, -0.5031, -0.2079, -0.02946] - - [18.48, 0.5154, 0.1776, -4.594e-03] - - [-1.036, 0.0171, 0.03255, 0.02168] - - [-0.1432, -0.08635, -0.03062, 1.872e-03] - - [0.0185, -0.01688, -0.01635, -8.652e-03] - - [-0.03739, 0.01883, 5.531e-03, -2.045e-03] - note: |- - Reaction index: Chemkin #1280; RMG #9223 - PDep reaction: PDepNetwork #74 - Flux pairs: C5H5O(1326), C8H11O(1730); NC3H7(175), H_rad(19); -- equation: C8H12O(1334) <=> H_rad(19) + C8H11O(1730) # Reaction 1280 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.16, 1.492, -0.2116, -0.03087] - - [25.47, 0.4945, 0.17, -5.342e-03] - - [-0.6593, 0.02942, 0.03556, 0.02023] - - [-0.1156, -0.06784, -0.02161, 4.131e-03] - - [-8.551e-03, -0.01909, -0.01442, -5.973e-03] - - [-0.02417, 0.01244, 2.388e-03, -2.629e-03] - note: |- - Reaction index: Chemkin #1281; RMG #9298 - PDep reaction: PDepNetwork #80 - Flux pairs: C8H12O(1334), H_rad(19); C8H12O(1334), C8H11O(1730); -- equation: C8H12O(1300) <=> H_rad(19) + C8H11O(1730) # Reaction 1281 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.51, 1.523, -0.2009, -0.03083] - - [15.53, 0.4925, 0.175, -7.484e-04] - - [-0.5271, 6.35e-03, 0.0261, 0.01971] - - [-0.1694, -0.07688, -0.02906, 3.624e-04] - - [-0.02605, -0.0177, -0.01534, -7.79e-03] - - [0.01049, 0.01362, 3.475e-03, -2.218e-03] - note: |- - Reaction index: Chemkin #1282; RMG #9652 - PDep reaction: PDepNetwork #83 - Flux pairs: C8H12O(1300), H_rad(19); C8H12O(1300), C8H11O(1730); -- equation: O2(16) + C8H12O(1334) <=> hydroperoxyl(17) + C8H11O(1730) # Reaction 1282 - rate-constant: {A: 1.2e+05, b: 2.5, Ea: 41.101} - note: |- - Reaction index: Chemkin #1283; RMG #9676 - Template reaction: H_Abstraction - Flux pairs: O2(16), hydroperoxyl(17); C8H12O(1334), C8H11O(1730); - From training reaction 241 used for CO/H/Cs;O2b - Exact match found for rate rule [CO/H/Cs;O2b] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction - Ea raised from 170.0 to 172.0 kJ/mol to match endothermicity of reaction. -- equation: C8H11O(1730) + PB8(20) <=> 2BF(1) + C8H12O(1334) # Reaction 1283 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1284; RMG #9752 - Template reaction: Disproportionation - Flux pairs: PB8(20), C8H12O(1334); C8H11O(1730), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C8H11O(1730) + PB9(21) <=> 2BF(1) + C8H12O(1334) # Reaction 1284 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1285; RMG #9759 - Template reaction: Disproportionation - Flux pairs: PB9(21), C8H12O(1334); C8H11O(1730), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(1730) + PB10(22) <=> 2BF(1) + C8H12O(1334) # Reaction 1285 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1286; RMG #9766 - Template reaction: Disproportionation - Flux pairs: PB10(22), C8H12O(1334); C8H11O(1730), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O(1730) + C8H13O(1335) <=> 2BF(1) + C8H12O(1334) # Reaction 1286 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1287; RMG #9773 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), C8H12O(1334); C8H11O(1730), 2BF(1); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C8H12O(1732) <=> H_rad(19) + C8H11O(1730) # Reaction 1287 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.357, 1.626, -0.1779, -0.04146] - - [9.831, 0.4153, 0.1738, 0.01901] - - [-0.0334, -0.04453, -9.116e-04, 0.01544] - - [-0.02763, -0.05893, -0.0307, -7.503e-03] - - [-2.768e-03, 3.496e-03, -3.655e-03, -5.555e-03] - - [8.655e-04, 0.01494, 7.94e-03, 1.895e-03] - note: |- - Reaction index: Chemkin #1288; RMG #10779 - PDep reaction: PDepNetwork #96 - Flux pairs: C8H12O(1732), H_rad(19); C8H12O(1732), C8H11O(1730); -- equation: C8H12O(1825) <=> H_rad(19) + C8H11O(1730) # Reaction 1288 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.28, 1.426, -0.2896, -0.08271] - - [24.35, 0.5853, 0.2649, 0.0478] - - [-0.3763, -0.03593, 6.026e-03, 0.02001] - - [-0.1829, -0.05457, -0.0268, -4.301e-03] - - [-0.1384, 0.0143, 2.473e-03, -2.487e-03] - - [-0.08291, 0.01919, 9.871e-03, 2.43e-03] - note: |- - Reaction index: Chemkin #1289; RMG #11439 - PDep reaction: PDepNetwork #100 - Flux pairs: C8H12O(1825), H_rad(19); C8H12O(1825), C8H11O(1730); -- equation: C8H12O(1354) <=> H_rad(19) + C8H11O(1730) # Reaction 1289 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.96, 1.48, -0.2647, -0.0771] - - [18.46, 0.5706, 0.2625, 0.05208] - - [-0.4749, -0.06309, -8.952e-03, 0.01506] - - [-0.1702, -0.05952, -0.031, -7.716e-03] - - [-0.0438, 0.01407, 2.907e-03, -2.605e-03] - - [-0.01205, 0.01736, 9.555e-03, 2.803e-03] - note: |- - Reaction index: Chemkin #1290; RMG #12250 - PDep reaction: PDepNetwork #113 - Flux pairs: C8H12O(1354), H_rad(19); C8H12O(1354), C8H11O(1730); -- equation: C8H12O(1339) <=> H_rad(19) + C8H11O(1730) # Reaction 1290 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-40.62, 0.1585, -0.4435, -0.04561] - - [33.29, 1.279, 0.2053, 0.01332] - - [-0.5794, 0.2158, 0.03802, -0.01313] - - [-0.2817, -9.363e-03, 0.03024, -0.01159] - - [-0.1505, 0.04236, 0.02166, 6.067e-03] - - [-0.09032, 0.04642, 0.01082, 6.365e-03] - note: |- - Reaction index: Chemkin #1291; RMG #14934 - PDep reaction: PDepNetwork #126 - Flux pairs: C8H12O(1339), H_rad(19); C8H12O(1339), C8H11O(1730); -- equation: C8H12O(1363) <=> H_rad(19) + C8H11O(1730) # Reaction 1291 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-37.26, 0.2013, -0.503, -0.04344] - - [31.43, 0.7455, 0.2797, 0.03503] - - [-0.5515, 0.3245, -0.05861, -0.0113] - - [-0.1984, 9.001e-03, -5.133e-03, -0.01644] - - [-0.09106, 0.03609, 0.0356, -0.01103] - - [-0.05331, 0.04416, 0.01586, 4.399e-03] - note: |- - Reaction index: Chemkin #1292; RMG #16793 - PDep reaction: PDepNetwork #178 - Flux pairs: C8H12O(1363), H_rad(19); C8H12O(1363), C8H11O(1730); -- equation: C8H11O(1730) <=> C8H11O(14) # Reaction 1292 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.175, 1.275, -0.2859, 0.04181] - - [3.476, 1.216, -0.09503, -0.04942] - - [-0.872, 0.6036, 0.03395, -0.04982] - - [-0.4229, 0.2971, 0.03588, -0.01572] - - [-0.1696, 0.1062, 0.0271, -1.066e-04] - - [-0.07058, 2.275e-03, 0.02139, 2.973e-03] - note: |- - Reaction index: Chemkin #1293; RMG #64094 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(14); -- equation: C8H11O(1730) <=> 2BF_radical_0(2) # Reaction 1293 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.876, 0.7469, -0.6842, -1.207e-03] - - [5.723, 1.591, 0.04628, -0.07576] - - [-0.661, 0.6886, 0.1488, -0.04707] - - [-0.3844, 0.3075, 0.08288, -0.01104] - - [-0.1008, 0.06299, 0.03332, 7.947e-03] - - [-0.03504, -0.0356, 0.0164, 9.386e-03] - note: |- - Reaction index: Chemkin #1294; RMG #64095 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), 2BF_radical_0(2); -- equation: C8H11O(1730) <=> 2BF_radical_1(4) # Reaction 1294 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.508, 1.015, -0.4575, -6.483e-03] - - [3.934, 1.495, 0.03914, -0.02546] - - [-0.7917, 0.5548, 0.0417, -0.03733] - - [-0.3716, 0.2951, 0.04301, -0.01471] - - [-0.1624, 0.1191, 0.03654, 2.812e-03] - - [-0.08307, 7.231e-04, 0.02163, 4.271e-03] - note: |- - Reaction index: Chemkin #1295; RMG #64096 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), 2BF_radical_1(4); -- equation: C8H11O(1730) <=> 2BF_radical_2(6) # Reaction 1295 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.5332, 0.1027, -0.1772, 0.07402] - - [4.198, 1.445, -0.2396, -0.03971] - - [-0.8649, 0.7548, -0.0272, -0.05272] - - [-0.3979, 0.3693, 0.01195, -0.01305] - - [-0.1255, 0.1559, 0.02018, -6.665e-03] - - [-0.05665, 0.02902, 0.021, -4.906e-03] - note: |- - Reaction index: Chemkin #1296; RMG #64097 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), 2BF_radical_2(6); -- equation: C8H11O(1730) <=> 2BF_radical_3(8) # Reaction 1296 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.2271, -0.1542, -0.3822, 0.03187] - - [4.519, 1.863, -0.1801, -0.05405] - - [-0.7542, 0.7641, 0.05669, -0.05448] - - [-0.2754, 0.2636, 0.06587, -0.01151] - - [-0.05919, 0.07859, 0.02238, 8.743e-03] - - [-0.05418, 0.0169, 3.16e-03, 6.257e-03] - note: |- - Reaction index: Chemkin #1297; RMG #64098 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), 2BF_radical_3(8); -- equation: C8H11O(1730) <=> C8H11O(10) # Reaction 1297 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.009, 1.52, -0.4487, -0.01307] - - [5.666, 1.369, 0.01448, -0.036] - - [-0.7312, 0.5357, 0.1179, -0.03514] - - [-0.3335, 0.2015, 0.06048, -6.743e-03] - - [-0.03774, 0.03536, 0.02013, 2.902e-03] - - [-0.01783, -0.02504, 0.01373, 5.005e-03] - note: |- - Reaction index: Chemkin #1298; RMG #64099 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(10); -- equation: C8H11O(1730) <=> C8H11O(12) # Reaction 1298 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.724, -0.3214, -0.2059, 1.925e-04] - - [7.884, 2.918, -0.2157, -0.122] - - [-0.07738, 0.6713, -0.0661, -5.059e-04] - - [-0.2791, -0.02943, 0.04708, 0.06453] - - [-0.06066, 0.02585, 0.09169, 9.713e-04] - - [-0.04222, 0.01599, 0.03148, -0.0296] - note: |- - Reaction index: Chemkin #1299; RMG #64100 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(12); -- equation: C8H11O(1730) <=> C8H11O(1442) # Reaction 1299 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.823, -0.1811, -0.2651, 0.08377] - - [5.287, 1.574, -0.2006, -0.05706] - - [-0.4954, 0.7771, -0.02219, -0.05669] - - [-0.3351, 0.3888, 0.01221, -0.01744] - - [-0.1661, 0.1614, 0.02359, -4.147e-03] - - [-0.09271, 0.02927, 0.02335, -1.852e-03] - note: |- - Reaction index: Chemkin #1300; RMG #64101 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(1442); -- equation: C8H11O(1730) <=> C8H11O(1433) # Reaction 1300 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.385, -0.4453, -0.4448, 0.01797] - - [3.979, 1.689, -0.1585, -0.0462] - - [-0.9218, 0.8539, 0.01739, -0.04819] - - [-0.3729, 0.4316, 0.03869, -0.01167] - - [-0.1177, 0.1541, 0.02567, -2.255e-03] - - [-0.06998, 9.905e-03, 0.01784, -1.732e-03] - note: |- - Reaction index: Chemkin #1301; RMG #64102 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(1433); -- equation: C8H11O(1730) <=> C3H6(177) + C5H5O(1326) # Reaction 1301 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.8431, -0.7798, -0.4591, -0.01082] - - [4.619, 1.619, 0.06255, -0.03192] - - [-0.6938, 0.5322, 0.06683, -0.03892] - - [-0.2424, 0.2417, 0.05854, -0.0109] - - [-0.03206, 0.07509, 0.04049, 7.667e-03] - - [-0.0236, -0.02423, 0.01963, 7.382e-03] - note: |- - Reaction index: Chemkin #1302; RMG #64106 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C3H6(177); C8H11O(1730), C5H5O(1326); -- equation: C8H11O(1730) <=> C8H11O(1346) # Reaction 1302 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.108, 2.42, -0.07758, -3.584e-03] - - [-0.3644, 0.7152, -0.0995, -5.594e-03] - - [-0.6714, 0.4106, -0.0359, -0.01558] - - [-0.299, 0.1725, 0.01026, -0.01435] - - [-0.08461, 0.04448, 0.02458, -8.647e-03] - - [-5.541e-03, -7.2e-03, 0.02144, -2.653e-03] - note: |- - Reaction index: Chemkin #1303; RMG #64047 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(1346); -- equation: C8H11O(1346) <=> H_rad(19) + C8H10O(1374) # Reaction 1303 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.548, -0.6543, -0.5475, -0.02476] - - [7.738, 1.575, 0.01884, -0.05743] - - [0.1378, 0.4903, 0.1355, -0.04875] - - [-0.1307, 0.2314, 0.1225, 2.195e-04] - - [-0.1054, 0.05361, 0.05125, 0.02332] - - [-0.06433, -0.04777, 3.668e-03, 0.01511] - note: |- - Reaction index: Chemkin #1304; RMG #63783 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1374); -- equation: C8H11O(1346) <=> C2H4(103) + C6H7O(1325) # Reaction 1304 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.127, -0.9096, -0.6848, -0.02219] - - [8.297, 1.689, 0.1125, -0.0756] - - [-0.0417, 0.6011, 0.1907, -0.02993] - - [-0.2027, 0.229, 0.09421, 1.141e-03] - - [-0.1103, 0.02451, 0.0284, 0.01251] - - [-0.05702, -0.04748, 8.131e-03, 0.01104] - note: |- - Reaction index: Chemkin #1305; RMG #63784 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C2H4(103); C8H11O(1346), C6H7O(1325); -- equation: C8H11O(1346) <=> H_rad(19) + C8H10O(1397) # Reaction 1305 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.325, -1.454, -0.2269, 0.05784] - - [6.784, 1.749, -0.2063, -0.05451] - - [-0.2421, 0.7414, 0.02339, -0.05493] - - [-0.205, 0.2873, 0.04236, -0.01166] - - [-0.1103, 0.08718, 0.03411, -4.171e-03] - - [-0.06199, -0.0137, 0.02676, -2.366e-03] - note: |- - Reaction index: Chemkin #1306; RMG #63785 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1397); -- equation: C8H11O(1346) <=> H_rad(19) + C8H10O(1422) # Reaction 1306 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.638, -1.516, -0.354, 0.03445] - - [7.581, 2.045, -0.2054, -0.09614] - - [-0.2801, 0.7598, 0.1349, -0.04541] - - [-0.3379, 0.1625, 0.1014, 7.776e-03] - - [-0.1211, -9.749e-03, 0.02029, 0.01223] - - [-0.01491, -0.026, -1.394e-03, 2.991e-03] - note: |- - Reaction index: Chemkin #1307; RMG #63787 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), H_rad(19); C8H11O(1346), C8H10O(1422); -- equation: C8H11O(1346) <=> R1_44(40) + C7H8O(1423) # Reaction 1307 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.82, -1.553, -0.218, 0.06581] - - [6.772, 1.709, -0.2238, -0.05704] - - [-0.2422, 0.7653, 0.01539, -0.05743] - - [-0.2019, 0.3096, 0.0392, -0.01158] - - [-0.1129, 0.09866, 0.032, -4.416e-03] - - [-0.06533, -8.351e-03, 0.02576, -3.047e-03] - note: |- - Reaction index: Chemkin #1308; RMG #63788 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(1423); -- equation: C8H11O(1346) <=> C2H5(127) + C6H6O(1445) # Reaction 1308 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.499, -1.913, -0.4234, 0.0155] - - [6.615, 2.163, -0.1079, -0.06213] - - [-0.4322, 0.7797, 0.07066, -0.04996] - - [-0.3755, 0.1982, 0.06774, -1.172e-03] - - [-0.1657, 0.02378, 0.0262, 9.999e-03] - - [-0.02875, -5.753e-03, 6.109e-03, 2.919e-03] - note: |- - Reaction index: Chemkin #1309; RMG #63789 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C2H5(127); C8H11O(1346), C6H6O(1445); -- equation: C8H11O(1730) <=> H_rad(19) + C8H10O(1374) # Reaction 1309 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.753, -0.6165, -0.5527, -0.02716] - - [6.945, 1.566, 0.02364, -0.05902] - - [0.06427, 0.4753, 0.1416, -0.04714] - - [-0.09937, 0.2249, 0.1224, 2.384e-03] - - [-0.05092, 0.05067, 0.0482, 0.02375] - - [-0.05531, -0.04814, 2.096e-03, 0.01456] - note: |- - Reaction index: Chemkin #1310; RMG #64103 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1374); -- equation: C8H11O(1730) <=> C2H4(103) + C6H7O(1325) # Reaction 1310 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.316, -0.8674, -0.6882, -0.026] - - [7.476, 1.68, 0.1181, -0.0758] - - [-0.1178, 0.5835, 0.1934, -0.02786] - - [-0.1652, 0.2209, 0.09409, 2.38e-03] - - [-0.05374, 0.0226, 0.02731, 0.01276] - - [-0.04841, -0.04733, 7.148e-03, 0.01107] - note: |- - Reaction index: Chemkin #1311; RMG #64104 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C2H4(103); C8H11O(1730), C6H7O(1325); -- equation: C8H11O(1730) <=> H_rad(19) + C8H10O(1397) # Reaction 1311 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.548, -1.409, -0.2358, 0.05609] - - [5.98, 1.756, -0.2037, -0.05711] - - [-0.3107, 0.7261, 0.02877, -0.05514] - - [-0.1669, 0.2758, 0.04493, -0.01122] - - [-0.05254, 0.08092, 0.03494, -3.809e-03] - - [-0.05203, -0.01649, 0.02688, -1.997e-03] - note: |- - Reaction index: Chemkin #1312; RMG #64105 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1397); -- equation: C8H11O(1730) <=> H_rad(19) + C8H10O(1422) # Reaction 1312 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.847, -1.468, -0.3626, 0.03167] - - [6.773, 2.05, -0.2, -0.09836] - - [-0.3514, 0.7386, 0.1411, -0.04421] - - [-0.298, 0.1476, 0.1023, 9.039e-03] - - [-0.06258, -0.01498, 0.01935, 0.0125] - - [-5.907e-03, -0.02644, -1.798e-03, 2.914e-03] - note: |- - Reaction index: Chemkin #1313; RMG #64107 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), H_rad(19); C8H11O(1730), C8H10O(1422); -- equation: C8H11O(1730) <=> R1_44(40) + C7H8O(1423) # Reaction 1313 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.051, -1.509, -0.2274, 0.06415] - - [5.967, 1.72, -0.2217, -0.05991] - - [-0.3096, 0.7515, 0.02105, -0.05775] - - [-0.1637, 0.2981, 0.04203, -0.0112] - - [-0.05499, 0.09189, 0.033, -4.114e-03] - - [-0.05488, -0.01166, 0.02606, -2.718e-03] - note: |- - Reaction index: Chemkin #1314; RMG #64108 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(1423); -- equation: C8H11O(1730) <=> C2H5(127) + C6H6O(1445) # Reaction 1314 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.7303, -1.861, -0.4316, 0.01336] - - [5.81, 2.176, -0.1056, -0.06514] - - [-0.5022, 0.7611, 0.07673, -0.04943] - - [-0.3373, 0.1833, 0.07028, -4.905e-05] - - [-0.1058, 0.01704, 0.02614, 0.01026] - - [-0.01777, -8.195e-03, 5.906e-03, 2.774e-03] - note: |- - Reaction index: Chemkin #1315; RMG #64109 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C2H5(127); C8H11O(1730), C6H6O(1445); -- equation: C8H11O(3608) <=> C8H11O(14) # Reaction 1315 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.394, 0.8303, -0.4815, -4.198e-03] - - [4.11, 1.457, -7.041e-03, -0.04681] - - [-0.8364, 0.6324, 0.05172, -0.04085] - - [-0.4562, 0.3338, 0.05001, -0.01236] - - [-0.2305, 0.1127, 0.03072, 1.953e-03] - - [-0.09315, -8.96e-03, 0.01709, 3.061e-03] - note: |- - Reaction index: Chemkin #1316; RMG #64618 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(14); -- equation: C8H11O(3608) <=> 2BF_radical_0(2) # Reaction 1316 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.568, 0.4617, -0.8233, -0.04795] - - [6.295, 1.734, 0.1045, -0.06378] - - [-0.6514, 0.675, 0.1464, -0.0428] - - [-0.425, 0.3363, 0.09501, -8.308e-03] - - [-0.1607, 0.07185, 0.03759, 9.264e-03] - - [-0.05375, -0.04205, 0.01319, 8.553e-03] - note: |- - Reaction index: Chemkin #1317; RMG #64619 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), 2BF_radical_0(2); -- equation: C8H11O(3608) <=> 2BF_radical_1(4) # Reaction 1317 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.258, 0.6235, -0.6295, -0.04842] - - [4.545, 1.701, 0.1142, -0.02133] - - [-0.7664, 0.5658, 0.04933, -0.03251] - - [-0.4061, 0.3303, 0.05619, -0.0123] - - [-0.2228, 0.1264, 0.04025, 4.664e-03] - - [-0.1046, -9.105e-03, 0.0177, 4.182e-03] - note: |- - Reaction index: Chemkin #1318; RMG #64620 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), 2BF_radical_1(4); -- equation: C8H11O(3608) <=> 2BF_radical_2(6) # Reaction 1318 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.2203, -0.2981, -0.3562, 0.02792] - - [4.823, 1.669, -0.1534, -0.03447] - - [-0.8395, 0.7628, -0.0155, -0.04384] - - [-0.4345, 0.3981, 0.0243, -9.9e-03] - - [-0.1858, 0.1615, 0.02373, -4.678e-03] - - [-0.07747, 0.01889, 0.01696, -4.811e-03] - note: |- - Reaction index: Chemkin #1319; RMG #64621 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), 2BF_radical_2(6); -- equation: C8H11O(3608) <=> 2BF_radical_3(8) # Reaction 1319 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.4976, -0.5071, -0.5435, -0.01546] - - [5.126, 2.058, -0.1006, -0.04438] - - [-0.7386, 0.7572, 0.06094, -0.04613] - - [-0.3138, 0.2918, 0.07714, -8.862e-03] - - [-0.1187, 0.08582, 0.02586, 9.876e-03] - - [-0.07385, 8.093e-03, -7.418e-04, 5.648e-03] - note: |- - Reaction index: Chemkin #1320; RMG #64622 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), 2BF_radical_3(8); -- equation: C8H11O(3608) <=> C8H11O(10) # Reaction 1320 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.705, 1.232, -0.5899, -0.05936] - - [6.233, 1.507, 0.06784, -0.02766] - - [-0.72, 0.5272, 0.117, -0.03153] - - [-0.3729, 0.2343, 0.07452, -3.765e-03] - - [-0.09699, 0.04659, 0.02592, 4.809e-03] - - [-0.0368, -0.03107, 0.01112, 4.61e-03] - note: |- - Reaction index: Chemkin #1321; RMG #64623 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(10); -- equation: C8H11O(3608) <=> C8H11O(12) # Reaction 1321 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.386, -0.5472, -0.3096, -0.03478] - - [8.452, 3.055, -0.163, -0.1153] - - [-0.09976, 0.6052, -0.1003, -6.779e-03] - - [-0.3175, 8.527e-03, 0.06796, 0.07446] - - [-0.1159, 0.04409, 0.1015, 3.474e-03] - - [-0.0652, 1.014e-03, 0.02211, -0.03389] - note: |- - Reaction index: Chemkin #1322; RMG #64624 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(12); -- equation: C8H11O(3608) <=> C8H11O(1442) # Reaction 1322 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.579, -0.5869, -0.4468, 0.03645] - - [5.913, 1.799, -0.1133, -0.05124] - - [-0.4684, 0.7873, -9.086e-03, -0.04722] - - [-0.371, 0.4184, 0.02506, -0.01408] - - [-0.2264, 0.1666, 0.02701, -2.153e-03] - - [-0.1137, 0.01865, 0.01909, -1.811e-03] - note: |- - Reaction index: Chemkin #1323; RMG #64625 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(1442); -- equation: C8H11O(3608) <=> C8H11O(1433) # Reaction 1323 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.6417, -0.8297, -0.6161, -0.02688] - - [4.6, 1.909, -0.07314, -0.03987] - - [-0.9008, 0.8552, 0.02569, -0.03978] - - [-0.4115, 0.4575, 0.04957, -8.792e-03] - - [-0.1782, 0.1594, 0.02883, -5.749e-04] - - [-0.09036, 4.761e-04, 0.01388, -1.892e-03] - note: |- - Reaction index: Chemkin #1324; RMG #64626 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(1433); -- equation: C8H11O(3608) <=> C3H6(177) + C5H5O(1326) # Reaction 1324 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.564, -1.117, -0.6126, -0.0531] - - [5.215, 1.813, 0.1333, -0.02572] - - [-0.6811, 0.5286, 0.06863, -0.03422] - - [-0.2828, 0.2724, 0.0707, -8.295e-03] - - [-0.09415, 0.08261, 0.04418, 9.074e-03] - - [-0.04467, -0.03233, 0.016, 6.72e-03] - note: |- - Reaction index: Chemkin #1325; RMG #64630 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), C5H5O(1326); -- equation: C8H11O(3608) <=> C8H11O(1346) # Reaction 1325 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.234, 1.506, -0.2632, -0.01033] - - [1.601, 1.384, -0.07441, -0.04575] - - [-0.8381, 0.5067, 0.02099, -0.01532] - - [-0.3761, 0.2038, 0.03127, -8.669e-03] - - [-0.1484, 0.04812, 0.03167, -3.629e-03] - - [-0.02952, -0.02312, 0.02068, 7.23e-04] - note: |- - Reaction index: Chemkin #1326; RMG #64617 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(1346); -- equation: C8H11O(1730) <=> C8H11O(3608) # Reaction 1326 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.49, 1.614, -0.2462, 9.304e-04] - - [1.412, 1.375, -0.07832, -0.05104] - - [-0.7849, 0.4759, 0.02751, -0.01496] - - [-0.3155, 0.1804, 0.03219, -0.01119] - - [-0.08951, 0.04102, 0.03312, -3.784e-03] - - [-0.01811, -0.0226, 0.02167, 2.069e-03] - note: |- - Reaction index: Chemkin #1327; RMG #64048 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(3608); -- equation: C8H11O(3608) <=> H_rad(19) + C8H10O(1374) # Reaction 1327 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.437, -0.8744, -0.6779, -0.06937] - - [7.519, 1.732, 0.0861, -0.0491] - - [0.06417, 0.4517, 0.1369, -0.04181] - - [-0.149, 0.2442, 0.132, 5.002e-03] - - [-0.1166, 0.05487, 0.05009, 0.02369] - - [-0.07501, -0.05355, -1.383e-03, 0.01289] - note: |- - Reaction index: Chemkin #1328; RMG #64627 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1374); -- equation: C8H11O(3608) <=> C2H4(103) + C6H7O(1325) # Reaction 1328 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.979, -1.083, -0.7967, -0.06684] - - [8.026, 1.789, 0.1606, -0.06475] - - [-0.1165, 0.5615, 0.1849, -0.02744] - - [-0.212, 0.246, 0.1059, 5.298e-03] - - [-0.116, 0.03087, 0.03189, 0.01429] - - [-0.06707, -0.05211, 4.571e-03, 0.01008] - note: |- - Reaction index: Chemkin #1329; RMG #64628 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C2H4(103); C8H11O(3608), C6H7O(1325); -- equation: C8H11O(3608) <=> H_rad(19) + C8H10O(1397) # Reaction 1329 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.243, -1.697, -0.3729, 0.01146] - - [6.566, 1.931, -0.1335, -0.04563] - - [-0.3079, 0.7054, 0.02469, -0.0497] - - [-0.2121, 0.3004, 0.0554, -8.754e-03] - - [-0.1154, 0.0882, 0.03881, -2.191e-03] - - [-0.07232, -0.02339, 0.0234, -2.661e-03] - note: |- - Reaction index: Chemkin #1330; RMG #64629 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1397); -- equation: C8H11O(3608) <=> H_rad(19) + C8H10O(1422) # Reaction 1330 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.526, -1.723, -0.4862, -0.01201] - - [7.348, 2.206, -0.1351, -0.08391] - - [-0.3539, 0.7114, 0.1318, -0.04059] - - [-0.3463, 0.1701, 0.111, 0.01024] - - [-0.1255, -7.24e-03, 0.02341, 0.01365] - - [-0.0251, -0.03184, -4.417e-03, 2.265e-03] - note: |- - Reaction index: Chemkin #1331; RMG #64631 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), H_rad(19); C8H11O(3608), C8H10O(1422); -- equation: C8H11O(3608) <=> R1_44(40) + C7H8O(1423) # Reaction 1331 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.755, -1.813, -0.3716, 0.01881] - - [6.561, 1.906, -0.1476, -0.0492] - - [-0.3047, 0.7332, 0.01892, -0.05121] - - [-0.2081, 0.3224, 0.0522, -8.738e-03] - - [-0.1173, 0.09917, 0.03676, -2.588e-03] - - [-0.07505, -0.01873, 0.02255, -3.286e-03] - note: |- - Reaction index: Chemkin #1332; RMG #64632 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(1423); -- equation: C8H11O(3608) <=> C2H5(127) + C6H6O(1445) # Reaction 1332 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.427, -2.157, -0.5685, -0.02901] - - [6.405, 2.364, -0.03128, -0.05506] - - [-0.5041, 0.7317, 0.06885, -0.04365] - - [-0.3837, 0.2044, 0.07838, 1.913e-03] - - [-0.1664, 0.0269, 0.03075, 0.01134] - - [-0.03689, -0.01399, 2.881e-03, 1.939e-03] - note: |- - Reaction index: Chemkin #1333; RMG #64633 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C2H5(127); C8H11O(3608), C6H6O(1445); -- equation: C8H11O(3608) <=> C3H6(177) + CdCCdCCJdO(406) # Reaction 1333 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.612, -0.5518, -0.5775, -0.06059] - - [4.496, 1.571, 0.09513, -0.05127] - - [-0.03916, 0.4496, 0.1154, -0.01921] - - [-0.1075, 0.1594, 0.07643, 4.721e-04] - - [-0.1076, 7.199e-03, 0.03646, 0.0121] - - [-0.049, -0.03499, 9.533e-03, 8.78e-03] - note: |- - Reaction index: Chemkin #1334; RMG #64943 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C3H6(177); C8H11O(3608), CdCCdCCJdO(406); -- equation: C8H11O(1346) <=> C3H6(177) + CdCCdCCJdO(406) # Reaction 1334 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.799, -0.01494, -0.3845, -0.02559] - - [4.271, 1.156, 0.0327, -0.03233] - - [0.01505, 0.4935, 0.08645, -0.02665] - - [-0.1312, 0.1386, 0.06352, -3.16e-03] - - [-0.1032, -4.439e-03, 0.0302, 9.209e-03] - - [-0.03075, -0.0275, 0.01171, 6.953e-03] - note: |- - Reaction index: Chemkin #1335; RMG #64970 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C3H6(177); C8H11O(1346), CdCCdCCJdO(406); -- equation: C6H7O3(2382) <=> O2(16) + C6H7O(1786) # Reaction 1335 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.36, 0.03601, -0.3931, -0.0138] - - [2.163, 1.434, 0.03329, -0.07677] - - [-0.3059, 0.2894, 0.1477, -7.939e-03] - - [-0.138, 0.08212, 0.07033, 0.01324] - - [-0.05302, 7.016e-03, 0.02163, 0.01285] - - [-0.01366, -0.03321, -3.765e-04, 8.773e-03] - note: |- - Reaction index: Chemkin #1336; RMG #65626 - PDep reaction: PDepNetwork #807 - Flux pairs: C6H7O3(2382), O2(16); C6H7O3(2382), C6H7O(1786); -- equation: C6H7O3(2382) <=> C6H7O3(1959) # Reaction 1336 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.891, 1.713, -0.3397, -2.982e-03] - - [0.4842, 1.515, -0.03229, -0.07475] - - [-0.6754, 0.47, 0.1115, -0.02112] - - [-0.3193, 0.1392, 0.07386, 5.441e-03] - - [-0.1158, 2.281e-03, 0.03624, 0.01055] - - [-0.01015, -0.04667, 0.01076, 9.363e-03] - note: |- - Reaction index: Chemkin #1337; RMG #65583 - PDep reaction: PDepNetwork #807 - Flux pairs: C6H7O3(2382), C6H7O3(1959); -- equation: C6H7O3(2382) <=> hydroperoxyl(17) + C6H6O(1445) # Reaction 1337 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.614, 0.6597, -0.456, -0.04547] - - [4.75, 0.9817, 0.1926, -0.05497] - - [0.02523, 0.167, 0.1262, 0.02339] - - [-0.05707, 0.08462, 0.04509, 0.01782] - - [-0.03021, 0.0112, 0.01257, 8.515e-03] - - [-1.802e-03, -0.02971, -5.031e-03, 4.791e-03] - note: |- - Reaction index: Chemkin #1338; RMG #65625 - PDep reaction: PDepNetwork #807 - Flux pairs: C6H7O3(2382), hydroperoxyl(17); C6H7O3(2382), C6H6O(1445); -- equation: OH(18) + 2BF_radical_0(2) <=> H2O(27) + C8H10O(1374) # Reaction 1338 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1339; RMG #66790 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), C8H10O(1374); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1374) # Reaction 1339 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 1.083} - note: |- - Reaction index: Chemkin #1340; RMG #66794 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1374); OH(18), H2O(27); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: OH(18) + 2BF_radical_1(4) <=> H2O(27) + C8H10O(1397) # Reaction 1340 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1341; RMG #66889 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), C8H10O(1397); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + 2BF_radical_2(6) <=> H2O(27) + C8H10O(1397) # Reaction 1341 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1342; RMG #66890 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1397); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C7H13O(10279) <=> H2O(27) + C7H12O(3335) # Reaction 1342 - rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1343; RMG #66900 - Template reaction: Disproportionation - Flux pairs: OH(18), H2O(27); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -- equation: C8H10O(1890) <=> C8H10O(1422) # Reaction 1343 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.19, -0.1004, -0.4382, 0.08041] - - [22.37, 1.597, -8.693e-03, -0.04251] - - [-1.506, 0.3838, 0.134, -0.0178] - - [-0.646, -0.01988, 0.06331, -8.105e-04] - - [-0.1859, -7.634e-03, -3.97e-03, -2.704e-03] - - [-0.06794, 0.04735, -0.01644, -3.026e-03] - note: |- - Reaction index: Chemkin #1344; RMG #67424 - PDep reaction: PDepNetwork #909 - Flux pairs: C8H10O(1890), C8H10O(1422); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1890) # Reaction 1344 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.16, -0.4229, -0.2146, -0.05809] - - [21.54, 0.294, 0.1243, 0.01121] - - [0.3447, 0.06537, 0.04229, 0.01741] - - [0.01, 0.01271, 0.01139, 7.745e-03] - - [-0.01694, -1.002e-03, 1.167e-03, 2.258e-03] - - [-7.547e-03, -2.85e-03, -1.215e-03, 1.178e-04] - note: |- - Reaction index: Chemkin #1345; RMG #23477 - PDep reaction: PDepNetwork #263 - Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(1890) # Reaction 1345 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.96, 0.6372, -0.3689, -0.04435] - - [19.06, 1.234, 0.1782, -0.03406] - - [-0.7278, 0.1106, 0.1221, 0.02095] - - [-0.2962, -0.101, 4.684e-03, 0.02101] - - [-0.08467, -0.02762, -0.01849, 1.06e-03] - - [-0.04835, 0.01849, -1.32e-03, -3.291e-03] - note: |- - Reaction index: Chemkin #1346; RMG #23780 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(1890); C6H6O(1445), C8H10O(1890); -- equation: C8H10O(1374) <=> C8H10O(1890) # Reaction 1346 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.97, 0.3649, -0.5836, 0.07401] - - [23.84, 1.351, 0.09843, -0.07471] - - [-1.266, 0.2534, 0.1289, -7.041e-03] - - [-0.5414, 0.03716, 0.02208, 1.488e-03] - - [-0.194, 0.08863, -0.02058, -9.019e-03] - - [-0.09625, 0.09014, -0.01187, -6.678e-03] - note: |- - Reaction index: Chemkin #1347; RMG #44879 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(1890); -- equation: C8H10O(1890) <=> C8H10O(1397) # Reaction 1347 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.195, 0.1827, -0.02919, 7.436e-03] - - [9.307, 0.3289, -0.05083, 0.01267] - - [-0.4053, 0.2513, -0.03056, 5.529e-03] - - [-0.3069, 0.1595, -8.078e-03, -7.839e-04] - - [-0.2087, 0.08309, 6.281e-03, -3.57e-03] - - [-0.1295, 0.03426, 9.778e-03, -2.968e-03] - note: |- - Reaction index: Chemkin #1348; RMG #67425 - PDep reaction: PDepNetwork #909 - Flux pairs: C8H10O(1890), C8H10O(1397); -- equation: C8H10O(8037) <=> C8H10O(1890) # Reaction 1348 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.462, -0.3274, -0.2664, -0.03861] - - [8.902, 0.7188, 0.06892, 1.982e-03] - - [-0.437, 0.2409, -0.01342, 0.02679] - - [-0.4021, 0.1704, -3.819e-03, 1.795e-03] - - [-0.2304, 0.1003, 0.01596, -2.852e-03] - - [-0.1149, 0.03165, 0.0125, -1.277e-03] - note: |- - Reaction index: Chemkin #1349; RMG #45285 - PDep reaction: PDepNetwork #492 - Flux pairs: C8H10O(8037), C8H10O(1890); -- equation: C8H10O(1884) <=> C8H10O(1890) # Reaction 1349 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.18, 1.297, -0.2888, 0.05105] - - [-1.698, 1.264, -0.02747, -0.04568] - - [-1.283, 0.4169, 0.08713, -0.02159] - - [-0.6218, 0.08341, 0.04562, -3.504e-03] - - [-0.2161, 0.03705, -2.345e-03, -1.92e-03] - - [-0.0744, 0.04158, -0.01176, -2.142e-03] - note: |- - Reaction index: Chemkin #1350; RMG #47789 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(1890); -- equation: O2(16) + CdCCdCCJdO(406) <=> C5H5O3(3170) # Reaction 1350 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.71, 1.248, -0.1908, -0.01647] - - [-1.093, 0.6621, 0.09093, -0.0271] - - [-0.3475, 0.1006, 0.06649, 0.01373] - - [-0.1083, -6.429e-03, 0.01864, 0.01132] - - [-7.653e-04, -0.03494, -4.142e-03, 4.913e-03] - - [0.02693, -0.02417, -0.01045, -1.318e-04] - note: |- - Reaction index: Chemkin #1351; RMG #39771 - PDep reaction: PDepNetwork #213 - Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); -- equation: O2(16) + CdCCdCCJdO(406) <=> C5H5O3(3170) # Reaction 1351 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.71, 1.25, -0.1911, -0.01647] - - [-1.091, 0.6598, 0.09162, -0.02724] - - [-0.3453, 0.09892, 0.06596, 0.01398] - - [-0.1091, -5.619e-03, 0.0186, 0.01125] - - [-2.169e-03, -0.03384, -3.882e-03, 4.827e-03] - - [0.02689, -0.02422, -0.0104, -1.176e-04] - note: |- - Reaction index: Chemkin #1352; RMG #43810 - PDep reaction: PDepNetwork #212 - Flux pairs: O2(16), C5H5O3(3170); CdCCdCCJdO(406), C5H5O3(3170); -- equation: C6H10(2733) <=> C#CCCCC(1348) # Reaction 1352 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.387, 1.364, -0.1913, -0.01807] - - [1.423, 0.7332, 0.0757, -0.0211] - - [-0.3249, 0.1006, 0.03488, 0.0191] - - [-0.1603, 0.05592, -2.031e-03, 9.588e-03] - - [-0.08369, 0.03923, -8.729e-03, 2.71e-03] - - [-0.02444, 0.01746, -0.01094, -6.898e-04] - note: |- - Reaction index: Chemkin #1353; RMG #68522 - PDep reaction: PDepNetwork #912 - Flux pairs: C6H10(2733), C#CCCCC(1348); -- equation: C8H11O(14) <=> C8H11O(3731) # Reaction 1353 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.8087, 0.3157, -0.7812, -0.02764] - - [9.541, 1.682, 0.0398, -0.06397] - - [-0.609, 0.6869, 0.1085, -0.05647] - - [-0.4053, 0.3531, 0.08626, -0.01523] - - [-0.2087, 0.08374, 0.04095, 8.028e-03] - - [-0.09699, -0.03525, 0.0167, 8.649e-03] - note: |- - Reaction index: Chemkin #1354; RMG #21379 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(3731); -- equation: C8H11O(1346) <=> C8H11O(3731) # Reaction 1354 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.35, 1.066, -0.6121, -0.02946] - - [3.984, 1.485, 0.02529, -0.06009] - - [-0.4432, 0.4885, 0.07563, -0.03079] - - [-0.2686, 0.2498, 0.06715, -0.01875] - - [-0.1274, 0.05346, 0.04552, 2.149e-03] - - [-0.04825, -0.03299, 0.02005, 8.579e-03] - note: |- - Reaction index: Chemkin #1355; RMG #64091 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(3731); -- equation: C8H11O(3731) <=> 2BF_radical_0(2) # Reaction 1355 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.01, -0.03938, -1.106, -0.07698] - - [11.54, 1.883, 0.1642, -0.07575] - - [-0.4909, 0.7283, 0.2028, -0.04934] - - [-0.3463, 0.3723, 0.1212, -8.673e-03] - - [-0.123, 0.06331, 0.03932, 0.01298] - - [-0.06183, -0.05712, 9.541e-03, 0.01239] - note: |- - Reaction index: Chemkin #1356; RMG #70243 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), 2BF_radical_0(2); -- equation: C8H11O(3731) <=> 2BF_radical_1(4) # Reaction 1356 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.96, 0.1422, -0.9105, -0.06892] - - [9.87, 1.885, 0.156, -0.03665] - - [-0.5241, 0.6171, 0.09937, -0.05053] - - [-0.3025, 0.357, 0.08989, -0.01602] - - [-0.1767, 0.09986, 0.04833, 0.0108] - - [-0.1058, -0.03724, 0.01655, 9.483e-03] - note: |- - Reaction index: Chemkin #1357; RMG #70244 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), 2BF_radical_1(4); -- equation: C8H11O(3731) <=> 2BF_radical_2(6) # Reaction 1357 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.918, -0.7738, -0.6711, 0.01016] - - [10.15, 1.923, -0.1222, -0.05314] - - [-0.6275, 0.8438, 0.03911, -0.06268] - - [-0.3497, 0.4308, 0.06122, -0.01587] - - [-0.1425, 0.1322, 0.03713, -4.547e-04] - - [-0.07547, -0.01704, 0.02155, 8.215e-07] - note: |- - Reaction index: Chemkin #1358; RMG #70245 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), 2BF_radical_2(6); -- equation: C8H11O(3731) <=> 2BF_radical_3(8) # Reaction 1358 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.118, -0.9468, -0.8574, -0.03746] - - [10.4, 2.307, -0.06103, -0.06271] - - [-0.5465, 0.8128, 0.1235, -0.05964] - - [-0.2136, 0.3027, 0.1093, -8.81e-03] - - [-0.06526, 0.05395, 0.03032, 0.01514] - - [-0.07391, -0.02091, 3.502e-04, 8.162e-03] - note: |- - Reaction index: Chemkin #1359; RMG #70246 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), 2BF_radical_3(8); -- equation: C8H11O(10) <=> C8H11O(3731) # Reaction 1359 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.846, 0.897, -0.821, -0.1041] - - [11.29, 1.693, 0.1578, -0.03918] - - [-0.6211, 0.5687, 0.1759, -0.01903] - - [-0.3491, 0.2634, 0.1025, 5.004e-03] - - [-0.06869, 0.04457, 0.02928, 9.074e-03] - - [-0.03937, -0.04252, 5.579e-03, 6.273e-03] - note: |- - Reaction index: Chemkin #1360; RMG #64465 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(3731); -- equation: C8H11O(12) <=> C8H11O(3731) # Reaction 1360 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.94, 1.223, -0.9365, -0.1577] - - [9.586, 1.431, 0.2993, -0.01315] - - [-0.3165, 0.3636, 0.08962, -8.626e-03] - - [-0.2652, 0.2697, 0.09113, -3.138e-04] - - [-0.1978, 0.08705, 0.05443, 0.01216] - - [-0.1155, -0.0265, 0.0128, 8.955e-03] - note: |- - Reaction index: Chemkin #1361; RMG #64486 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C8H11O(3731); -- equation: C8H11O(3731) <=> C8H11O(1442) # Reaction 1361 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.29, -1.06, -0.7647, 0.0161] - - [11.23, 2.059, -0.08177, -0.06885] - - [-0.2548, 0.8718, 0.04585, -0.06505] - - [-0.2854, 0.4526, 0.06208, -0.01978] - - [-0.183, 0.1372, 0.04005, 2.116e-03] - - [-0.1115, -0.01804, 0.0233, 2.939e-03] - note: |- - Reaction index: Chemkin #1362; RMG #70249 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C8H11O(1442); -- equation: C8H11O(3731) <=> C8H11O(1433) # Reaction 1362 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.033, -1.288, -0.9247, -0.04579] - - [9.925, 2.157, -0.03993, -0.05723] - - [-0.6958, 0.9268, 0.08018, -0.05694] - - [-0.3305, 0.4854, 0.08593, -0.01408] - - [-0.1359, 0.129, 0.04141, 3.327e-03] - - [-0.08856, -0.03502, 0.01789, 2.492e-03] - note: |- - Reaction index: Chemkin #1363; RMG #70250 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C8H11O(1433); -- equation: C8H11O(3731) <=> C3H6(177) + C5H5O(1326) # Reaction 1363 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.136, -1.602, -0.8889, -0.07426] - - [10.56, 1.952, 0.1811, -0.0395] - - [-0.47, 0.5711, 0.1238, -0.04851] - - [-0.201, 0.3067, 0.1026, -9.682e-03] - - [-0.06301, 0.06985, 0.04836, 0.01479] - - [-0.05836, -0.04698, 0.01266, 0.01101] - note: |- - Reaction index: Chemkin #1364; RMG #70254 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C3H6(177); C8H11O(3731), C5H5O(1326); -- equation: C8H11O(1730) <=> C8H11O(3731) # Reaction 1364 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.807, 1.335, -0.5535, -0.045] - - [3.035, 1.559, 0.08261, -0.05033] - - [-0.5734, 0.4852, 0.09898, -0.01514] - - [-0.2515, 0.2237, 0.06962, -8.417e-03] - - [-0.0646, 0.03244, 0.03837, 5.935e-03] - - [-0.02277, -0.04462, 0.01271, 8.117e-03] - note: |- - Reaction index: Chemkin #1365; RMG #64570 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(3731); -- equation: C8H11O(3608) <=> C8H11O(3731) # Reaction 1365 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.23, 1.766, -0.4369, -5.343e-03] - - [3.115, 0.951, -0.03091, -0.04412] - - [-0.3508, 0.443, 0.03125, -0.0373] - - [-0.2637, 0.2281, 0.05113, -0.02708] - - [-0.1177, 0.05433, 0.04504, -1.608e-03] - - [-0.03245, -0.01696, 0.02518, 8.909e-03] - note: |- - Reaction index: Chemkin #1366; RMG #64598 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(3731); -- equation: C8H11O(3731) <=> H_rad(19) + C8H10O(1374) # Reaction 1366 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.76, -1.396, -0.9571, -0.09264] - - [12.86, 1.833, 0.1519, -0.0632] - - [0.1442, 0.5469, 0.2099, -0.04768] - - [-0.145, 0.322, 0.1511, 8.212e-03] - - [-0.1092, 0.06156, 0.04088, 0.02477] - - [-0.09172, -0.06374, -3.909e-03, 0.01285] - note: |- - Reaction index: Chemkin #1367; RMG #70251 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1374); -- equation: C8H11O(3731) <=> C2H4(103) + C6H7O(1325) # Reaction 1367 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.22, -1.603, -1.066, -0.09444] - - [13.23, 1.908, 0.2244, -0.07434] - - [-0.02202, 0.6311, 0.2397, -0.03129] - - [-0.168, 0.3093, 0.1255, 4.444e-03] - - [-0.1002, 0.04419, 0.03149, 0.01537] - - [-0.0866, -0.0597, 2.517e-03, 0.01276] - note: |- - Reaction index: Chemkin #1368; RMG #70252 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C2H4(103); C8H11O(3731), C6H7O(1325); -- equation: C8H11O(3731) <=> H_rad(19) + C8H10O(1397) # Reaction 1368 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.66, -2.188, -0.6714, -6.303e-03] - - [11.89, 2.089, -0.07818, -0.06167] - - [-0.1662, 0.762, 0.0949, -0.06344] - - [-0.1587, 0.3382, 0.09213, -0.01131] - - [-0.09252, 0.07675, 0.04761, 2.096e-03] - - [-0.08843, -0.04096, 0.02361, 2.8e-03] - note: |- - Reaction index: Chemkin #1369; RMG #70253 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1397); -- equation: C8H11O(3731) <=> H_rad(19) + C8H10O(1422) # Reaction 1369 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.87, -2.197, -0.7836, -0.03406] - - [12.63, 2.368, -0.06326, -0.1002] - - [-0.232, 0.7433, 0.2075, -0.04714] - - [-0.2876, 0.194, 0.1354, 0.01242] - - [-0.1026, -7.572e-03, 0.0218, 0.01633] - - [-0.04819, -0.03588, -4.973e-03, 4.38e-03] - note: |- - Reaction index: Chemkin #1370; RMG #70255 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), H_rad(19); C8H11O(3731), C8H10O(1422); -- equation: C8H11O(3731) <=> R1_44(40) + C7H8O(1423) # Reaction 1370 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.219, -2.302, -0.6736, 5.537e-04] - - [11.89, 2.076, -0.09496, -0.06582] - - [-0.1501, 0.7879, 0.08836, -0.065] - - [-0.1486, 0.3552, 0.08957, -0.0117] - - [-0.08917, 0.0829, 0.04649, 1.572e-03] - - [-0.08739, -0.03943, 0.02362, 2.056e-03] - note: |- - Reaction index: Chemkin #1371; RMG #70256 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(1423); -- equation: C8H11O(3731) <=> C2H5(127) + C6H6O(1445) # Reaction 1371 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.892, -2.607, -0.8637, -0.05032] - - [11.74, 2.538, 0.02188, -0.07232] - - [-0.3607, 0.7573, 0.1407, -0.05257] - - [-0.3184, 0.2204, 0.1119, 2.858e-03] - - [-0.1265, 0.01155, 0.03277, 0.01476] - - [-0.04824, -0.02932, 1.896e-03, 4.16e-03] - note: |- - Reaction index: Chemkin #1372; RMG #70257 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C2H5(127); C8H11O(3731), C6H6O(1445); -- equation: C8H11O(14) <=> R1_44(40) + C7H8O(7420) # Reaction 1372 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.361, -0.7694, -0.7716, -0.05677] - - [13.13, 1.484, 0.1256, -0.06817] - - [0.04401, 0.4939, 0.1853, -0.03489] - - [-0.1987, 0.2373, 0.1019, 7.4e-03] - - [-0.1841, 0.0436, 0.02898, 0.0135] - - [-0.1239, -0.03844, 5.582e-03, 9.994e-03] - note: |- - Reaction index: Chemkin #1373; RMG #41295 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(7420); -- equation: C8H11O(3608) <=> R1_44(40) + C7H8O(7420) # Reaction 1373 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.3648, 0.3984, -0.4916, -0.01773] - - [8.384, 0.6503, 0.06392, -0.0501] - - [0.335, 0.3852, 0.1131, -0.03446] - - [-0.1297, 0.236, 0.07713, -6.805e-03] - - [-0.1265, 0.05025, 0.03469, 0.01121] - - [-0.05776, -0.02917, 0.01177, 0.0144] - note: |- - Reaction index: Chemkin #1374; RMG #64905 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(7420); -- equation: C8H11O(1346) <=> R1_44(40) + C7H8O(7420) # Reaction 1374 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.1624, 0.1082, -0.6318, -0.06042] - - [8.765, 0.8589, 0.148, -0.03685] - - [0.3033, 0.3661, 0.1134, -0.02589] - - [-0.1301, 0.2583, 0.0863, -4.806e-03] - - [-0.1388, 0.05467, 0.03748, 0.01218] - - [-0.07285, -0.03716, 7.586e-03, 0.01302] - note: |- - Reaction index: Chemkin #1375; RMG #65082 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(7420); -- equation: 2BF_radical_0(2) <=> R1_44(40) + C7H8O(7420) # Reaction 1375 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.68, -1.014, -0.971, -0.1203] - - [20.27, 1.71, 0.2777, -0.05536] - - [-0.071, 0.5339, 0.2341, -3.955e-03] - - [-0.2217, 0.2667, 0.1095, 0.01467] - - [-0.113, 0.03247, 0.02332, 0.01221] - - [-0.0771, -0.06504, -2.744e-03, 9.826e-03] - note: |- - Reaction index: Chemkin #1376; RMG #69849 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(7420); -- equation: 2BF_radical_1(4) <=> R1_44(40) + C7H8O(7420) # Reaction 1376 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.24, -0.7389, -0.8531, -0.1325] - - [20.08, 1.72, 0.2767, -0.03095] - - [0.09614, 0.3813, 0.1704, -2.507e-03] - - [-0.1143, 0.2047, 0.09984, 0.01577] - - [-0.1393, 0.04721, 0.03283, 0.016] - - [-0.1154, -0.04309, 6.231e-04, 8.517e-03] - note: |- - Reaction index: Chemkin #1377; RMG #69877 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(7420); -- equation: 2BF_radical_2(6) <=> R1_44(40) + C7H8O(7420) # Reaction 1377 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.46, -1.473, -0.6197, -0.03807] - - [19.63, 1.846, -0.01368, -0.05464] - - [-0.1327, 0.6472, 0.1165, -0.03836] - - [-0.2139, 0.2788, 0.08481, 2.925e-03] - - [-0.1201, 0.0578, 0.03633, -1.404e-04] - - [-0.08124, -0.04456, 0.01561, -5.507e-05] - note: |- - Reaction index: Chemkin #1378; RMG #69905 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(7420); -- equation: 2BF_radical_3(8) <=> R1_44(40) + C7H8O(7420) # Reaction 1378 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.13, -1.594, -0.7947, -0.09274] - - [24.65, 2.235, 0.07259, -0.06333] - - [-0.0516, 0.5534, 0.2075, -0.02298] - - [-0.03826, 0.1222, 0.1141, 0.02116] - - [-0.02996, -6.599e-03, 0.01175, 0.01518] - - [-0.08701, -0.02996, -9.942e-03, 2.392e-03] - note: |- - Reaction index: Chemkin #1379; RMG #69933 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(7420); -- equation: C8H11O(10) <=> R1_44(40) + C7H8O(7420) # Reaction 1379 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.769, -0.2826, -0.7594, -0.1318] - - [14.53, 1.412, 0.2237, -0.02803] - - [-0.02714, 0.3458, 0.2018, 0.01436] - - [-0.1298, 0.1705, 0.08975, 0.02145] - - [-0.03706, 0.03263, 0.0149, 8.247e-03] - - [-0.06267, -0.03906, -4.003e-03, 5.325e-03] - note: |- - Reaction index: Chemkin #1380; RMG #69961 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(7420); -- equation: C8H11O(12) <=> R1_44(40) + C7H8O(7420) # Reaction 1380 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.516, 0.1587, -0.8012, -0.184] - - [13.35, 0.9518, 0.3177, 0.02146] - - [0.3737, 0.2211, 0.08877, 5.112e-03] - - [-0.1029, 0.2246, 0.08954, 9.793e-03] - - [-0.1904, 0.05925, 0.03912, 0.01476] - - [-0.1348, -0.03416, -2.737e-04, 8.397e-03] - note: |- - Reaction index: Chemkin #1381; RMG #69989 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(7420); -- equation: C8H11O(1442) <=> R1_44(40) + C7H8O(7420) # Reaction 1381 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.4, -1.75, -0.7196, -0.03799] - - [20.37, 1.994, 0.0306, -0.06708] - - [0.02629, 0.6811, 0.126, -0.03975] - - [-0.1926, 0.3022, 0.08788, -8.751e-04] - - [-0.1617, 0.06102, 0.03965, 2.368e-03] - - [-0.1159, -0.04735, 0.0173, 2.646e-03] - note: |- - Reaction index: Chemkin #1382; RMG #70017 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(7420); -- equation: C8H11O(1433) <=> R1_44(40) + C7H8O(7420) # Reaction 1382 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.11, -1.953, -0.8602, -0.09642] - - [19.14, 2.065, 0.07055, -0.05497] - - [-0.1428, 0.7175, 0.1546, -0.0305] - - [-0.1649, 0.3301, 0.1076, 5.219e-03] - - [-0.09827, 0.05612, 0.03958, 3.23e-03] - - [-0.08906, -0.06049, 0.01136, 2.076e-03] - note: |- - Reaction index: Chemkin #1383; RMG #70045 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(7420); -- equation: C3H6(177) + C5H5O(1326) <=> R1_44(40) + C7H8O(7420) # Reaction 1383 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.87, -2.406, -0.7589, -0.1255] - - [18.41, 1.655, 0.2859, -0.01483] - - [0.2575, 0.2896, 0.1587, -2.042e-03] - - [0.02877, 0.1566, 0.09115, 0.02172] - - [-0.02162, 0.02437, 0.02085, 0.01575] - - [-0.06256, -0.04712, -6.87e-03, 5.848e-03] - note: |- - Reaction index: Chemkin #1384; RMG #70073 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C7H8O(7420); C3H6(177), R1_44(40); -- equation: C8H11O(1730) <=> R1_44(40) + C7H8O(7420) # Reaction 1384 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.305, 0.4318, -0.5607, -0.08639] - - [7.804, 0.8876, 0.1969, -0.01787] - - [0.2429, 0.2883, 0.1155, -1.509e-05] - - [-0.04999, 0.1845, 0.07668, 8.92e-03] - - [-0.04452, 0.02024, 0.02405, 0.01249] - - [-0.0384, -0.04409, -2.89e-03, 8.495e-03] - note: |- - Reaction index: Chemkin #1385; RMG #70101 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(7420); -- equation: C8H11O(3731) <=> R1_44(40) + C7H8O(7420) # Reaction 1385 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.7934, 1.152, -0.29, -0.01695] - - [10.22, 0.2535, 0.04562, -0.01601] - - [-0.07532, 0.1992, 0.04504, -0.01974] - - [-0.1578, 0.1326, 0.03346, -0.01059] - - [-0.07889, 0.03538, 0.01845, 3.115e-03] - - [-0.02939, -4.146e-03, 9.508e-03, 6.318e-03] - note: |- - Reaction index: Chemkin #1386; RMG #70190 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(7420); -- equation: C8H11O(14) <=> C8H11O(7414) # Reaction 1386 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.173, -0.6317, -1.004, -0.02731] - - [9.478, 2.006, 0.08977, -0.07813] - - [-0.5403, 0.7307, 0.1269, -0.04729] - - [-0.4052, 0.427, 0.08392, -0.01731] - - [-0.2927, 0.1432, 0.04015, 3.672e-03] - - [-0.1652, -0.01438, 0.01742, 6.653e-03] - note: |- - Reaction index: Chemkin #1387; RMG #41289 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(7414); -- equation: C8H11O(3608) <=> C8H11O(7414) # Reaction 1387 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.754, 0.6828, -0.6591, 4.162e-04] - - [3.122, 1.432, -0.01156, -0.06989] - - [-0.3323, 0.59, 0.06789, -0.03904] - - [-0.2941, 0.3233, 0.06739, -0.02753] - - [-0.2132, 0.1038, 0.0507, -1.352e-03] - - [-0.1013, -9.901e-03, 0.02747, 8.545e-03] - note: |- - Reaction index: Chemkin #1388; RMG #64899 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(7414); -- equation: C8H11O(1346) <=> C8H11O(7414) # Reaction 1388 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.934, 0.03342, -0.8281, -0.02627] - - [3.952, 1.906, 0.0504, -0.07932] - - [-0.4234, 0.6072, 0.09942, -0.03089] - - [-0.2939, 0.3442, 0.07555, -0.02152] - - [-0.2205, 0.1078, 0.04942, 1.35e-04] - - [-0.1156, -0.02197, 0.02285, 7.459e-03] - note: |- - Reaction index: Chemkin #1389; RMG #65076 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(7414); -- equation: 2BF_radical_0(2) <=> C8H11O(7414) # Reaction 1389 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.1, -0.8378, -1.238, -0.07697] - - [16.98, 2.24, 0.2477, -0.07296] - - [-0.5642, 0.7715, 0.194, -0.03093] - - [-0.4261, 0.4493, 0.1048, -0.01024] - - [-0.237, 0.1249, 0.0392, 5.507e-03] - - [-0.1301, -0.03761, 0.01276, 6.874e-03] - note: |- - Reaction index: Chemkin #1390; RMG #69843 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C8H11O(7414); -- equation: 2BF_radical_1(4) <=> C8H11O(7414) # Reaction 1390 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.12, -0.7498, -1.133, -0.09214] - - [16.52, 2.314, 0.2547, -0.05786] - - [-0.5261, 0.6666, 0.143, -0.01609] - - [-0.3616, 0.4299, 0.09049, -9.007e-03] - - [-0.2764, 0.1729, 0.04607, 4.41e-03] - - [-0.1712, -7.432e-03, 0.01572, 5.346e-03] - note: |- - Reaction index: Chemkin #1391; RMG #69871 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), C8H11O(7414); -- equation: 2BF_radical_2(6) <=> C8H11O(7414) # Reaction 1391 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.31, -1.516, -0.809, -0.01422] - - [16.13, 2.224, 3.181e-03, -0.04741] - - [-0.6659, 0.8362, 0.07048, -0.03019] - - [-0.4165, 0.4729, 0.05619, -5.241e-03] - - [-0.2509, 0.1853, 0.02741, -2.325e-03] - - [-0.145, 8.552e-03, 0.01312, -3.486e-03] - note: |- - Reaction index: Chemkin #1392; RMG #69899 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), C8H11O(7414); -- equation: 2BF_radical_3(8) <=> C8H11O(7414) # Reaction 1392 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.13, -1.668, -0.9879, -0.06271] - - [21.31, 2.589, 0.06101, -0.05192] - - [-0.5841, 0.8052, 0.1435, -0.02913] - - [-0.2905, 0.359, 0.1047, -5.003e-03] - - [-0.1797, 0.113, 0.02766, 9.884e-03] - - [-0.1431, 2.34e-03, -4.227e-03, 5.542e-03] - note: |- - Reaction index: Chemkin #1393; RMG #69927 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), C8H11O(7414); -- equation: C8H11O(10) <=> C8H11O(7414) # Reaction 1393 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.251, 0.06199, -1.04, -0.111] - - [11.14, 2.036, 0.2114, -0.0529] - - [-0.5796, 0.613, 0.1871, -0.01356] - - [-0.3555, 0.3438, 0.1035, -1.74e-03] - - [-0.1597, 0.1052, 0.03705, 4.013e-03] - - [-0.1067, -0.02559, 0.01164, 5.14e-03] - note: |- - Reaction index: Chemkin #1394; RMG #69955 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(7414); -- equation: C8H11O(12) <=> C8H11O(7414) # Reaction 1394 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.322, 0.3048, -1.16, -0.1544] - - [9.488, 1.801, 0.3313, -0.03403] - - [-0.2804, 0.4406, 0.1094, -9.613e-03] - - [-0.274, 0.3494, 0.09832, -5.9e-03] - - [-0.2845, 0.141, 0.06049, 7.488e-03] - - [-0.1803, -0.01122, 0.0179, 7.246e-03] - note: |- - Reaction index: Chemkin #1395; RMG #69983 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C8H11O(7414); -- equation: C8H11O(1442) <=> C8H11O(7414) # Reaction 1395 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.21, -1.81, -0.9032, -7.85e-03] - - [16.89, 2.354, 0.04385, -0.06241] - - [-0.504, 0.8622, 0.07811, -0.03266] - - [-0.3934, 0.4934, 0.05763, -9.27e-03] - - [-0.2918, 0.1894, 0.03049, 1.836e-04] - - [-0.1799, 7.255e-03, 0.01493, -5.721e-04] - note: |- - Reaction index: Chemkin #1396; RMG #70011 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), C8H11O(7414); -- equation: C8H11O(1433) <=> C8H11O(7414) # Reaction 1396 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.01, -2.023, -1.06, -0.06933] - - [15.65, 2.457, 0.084, -0.05065] - - [-0.6687, 0.9174, 0.1078, -0.02532] - - [-0.3632, 0.5276, 0.07869, -4.529e-03] - - [-0.2274, 0.1828, 0.03121, 9.4e-04] - - [-0.1519, -8.953e-03, 9.698e-03, -1.109e-03] - note: |- - Reaction index: Chemkin #1397; RMG #70039 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), C8H11O(7414); -- equation: C3H6(177) + C5H5O(1326) <=> C8H11O(7414) # Reaction 1397 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.09, -2.253, -1.037, -0.09883] - - [14.75, 2.383, 0.285, -0.0409] - - [-0.388, 0.5951, 0.1392, -0.02329] - - [-0.216, 0.3656, 0.09748, -6.486e-03] - - [-0.145, 0.1214, 0.04591, 8.857e-03] - - [-0.1074, -0.03353, 0.01092, 6.525e-03] - note: |- - Reaction index: Chemkin #1398; RMG #70067 - PDep reaction: PDepNetwork #139 - Flux pairs: C3H6(177), C8H11O(7414); C5H5O(1326), C8H11O(7414); -- equation: C8H11O(1730) <=> C8H11O(7414) # Reaction 1398 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.394, 0.3051, -0.7683, -0.04185] - - [2.998, 1.977, 0.1093, -0.0683] - - [-0.5617, 0.6075, 0.1234, -0.01639] - - [-0.287, 0.3285, 0.07963, -0.01301] - - [-0.1684, 0.09804, 0.04403, 2.383e-03] - - [-0.09914, -0.02505, 0.01705, 6.314e-03] - note: |- - Reaction index: Chemkin #1399; RMG #70095 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(7414); -- equation: C8H11O(3731) <=> C8H11O(7414) # Reaction 1399 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.412, 1.189, -0.355, 0.03426] - - [1.307, 1.18, -0.1538, -0.06713] - - [-0.4914, 0.505, 0.02132, -0.04164] - - [-0.3018, 0.241, 0.03571, -0.01746] - - [-0.1521, 0.08079, 0.03619, -5.452e-03] - - [-0.05824, 7.291e-04, 0.0242, 3.822e-03] - note: |- - Reaction index: Chemkin #1400; RMG #70209 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C8H11O(7414); -- equation: OH(18) + C3H3(149) <=> CH2O(86) + hcch(101) # Reaction 1400 - rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1401; RMG #1000 - Library reaction: CurranPentane - Flux pairs: C3H3(149), hcch(101); OH(18), CH2O(86); -- equation: OH(18) + C3H3(149) <=> CO(108) + C2H4(103) # Reaction 1401 - rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1402; RMG #1002 - Library reaction: CurranPentane - Flux pairs: C3H3(149), C2H4(103); OH(18), CO(108); -- equation: C5H5O(1326) <=> CHCHO(145) + C3H3(149) # Reaction 1402 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.22, 1.272, -0.3722, -0.1077] - - [32.87, 0.207, 0.1115, 0.03681] - - [0.2268, -3.045e-03, 7.396e-05, 4.23e-05] - - [0.2557, 0.02992, 5.622e-03, -7.621e-03] - - [0.1062, 0.01867, 6.313e-03, -1.078e-03] - - [-0.03146, 8.963e-03, 5.063e-03, 2.274e-03] - note: |- - Reaction index: Chemkin #1403; RMG #11735 - PDep reaction: PDepNetwork #40 - Flux pairs: C5H5O(1326), CHCHO(145); C5H5O(1326), C3H3(149); -- equation: C5H5O(1347) <=> CHCHO(145) + C3H3(149) # Reaction 1403 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.12, 1.73, -0.1542, -0.05638] - - [24.69, 0.1134, 0.0598, 0.01688] - - [-0.2907, 0.02263, 0.01511, 7.403e-03] - - [-0.2393, 0.02545, 0.01387, 4.51e-03] - - [-0.1216, 0.02085, 0.01108, 3.303e-03] - - [-0.02826, 6.39e-03, 3.631e-03, 1.336e-03] - note: |- - Reaction index: Chemkin #1404; RMG #12510 - PDep reaction: PDepNetwork #119 - Flux pairs: C5H5O(1347), CHCHO(145); C5H5O(1347), C3H3(149); -- equation: C5H5O(2020) <=> CHCHO(145) + C3H3(149) # Reaction 1404 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.84, 1.652, -0.16, -0.034] - - [23.02, 0.2431, 0.08168, -7.25e-03] - - [-0.1155, 6.136e-03, 0.01479, 9.563e-03] - - [-0.03831, 6.978e-03, 7.073e-03, 5.553e-03] - - [-0.06595, 0.01519, 7.287e-03, 2.166e-03] - - [-0.05433, 5.649e-03, 2.672e-03, 5.645e-04] - note: |- - Reaction index: Chemkin #1405; RMG #15185 - PDep reaction: PDepNetwork #127 - Flux pairs: C5H5O(2020), CHCHO(145); C5H5O(2020), C3H3(149); -- equation: C#CCCCC(1348) <=> C3H3(149) + NC3H7(175) # Reaction 1405 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.74, 0.1703, -0.03884, 1.661e-03] - - [23.82, 0.3122, -0.06822, 1.72e-03] - - [-0.3521, 0.2395, -0.04516, -1.616e-03] - - [-0.1853, 0.1506, -0.01956, -4.193e-03] - - [-0.09474, 0.07348, -1.117e-03, -4.471e-03] - - [-0.04085, 0.02337, 6.653e-03, -2.79e-03] - note: |- - Reaction index: Chemkin #1406; RMG #17307 - PDep reaction: PDepNetwork #192 - Flux pairs: C#CCCCC(1348), C3H3(149); C#CCCCC(1348), NC3H7(175); -- equation: CdCCdCCJdO(406) <=> CHCHO(145) + C3H3(149) # Reaction 1406 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.31, 0.7783, -0.5328, -0.08533] - - [28.51, 0.554, 0.187, -0.01394] - - [-0.4689, 0.0747, 0.05758, 0.02521] - - [-0.1445, 0.05229, 0.01773, 2.239e-03] - - [-0.07645, 0.03513, 9.755e-03, -2.088e-03] - - [-0.06405, 0.01042, 5.412e-03, 9.309e-04] - note: |- - Reaction index: Chemkin #1407; RMG #18692 - PDep reaction: PDepNetwork #211 - Flux pairs: CdCCdCCJdO(406), CHCHO(145); CdCCdCCJdO(406), C3H3(149); -- equation: C5H5O(2021) <=> CHCHO(145) + C3H3(149) # Reaction 1407 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.49, 0.8734, -0.5056, -0.09205] - - [20.02, 0.5603, 0.2053, -1.219e-03] - - [-0.5972, 0.08885, 0.0622, 0.02695] - - [-0.2846, 0.05891, 0.02076, 2.481e-03] - - [-0.1351, 0.04164, 0.01395, -8.297e-04] - - [-0.06247, 0.01384, 8.387e-03, 2.584e-03] - note: |- - Reaction index: Chemkin #1408; RMG #19826 - PDep reaction: PDepNetwork #220 - Flux pairs: C5H5O(2021), CHCHO(145); C5H5O(2021), C3H3(149); -- equation: C6H10(2733) <=> C3H3(149) + NC3H7(175) # Reaction 1408 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.958, 0.2194, -0.09339, -0.02172] - - [11.39, 0.5293, -0.07055, 5.836e-03] - - [0.1311, 0.3664, -0.04315, -3.996e-03] - - [-0.3089, 0.2096, 9.727e-04, -3.062e-03] - - [-0.2433, 0.07167, 0.0157, -3.856e-03] - - [-0.08866, -2.973e-03, 0.0132, -2.205e-03] - note: |- - Reaction index: Chemkin #1409; RMG #68644 - PDep reaction: PDepNetwork #912 - Flux pairs: C6H10(2733), C3H3(149); C6H10(2733), NC3H7(175); -- equation: C8H11O(7414) <=> R1_44(40) + C7H8O(7420) # Reaction 1409 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.19, 0.2596, -0.522, -8.269e-03] - - [21.29, 1.08, 0.1562, -0.09167] - - [-0.1052, 0.3046, 0.1345, 2.051e-03] - - [-0.2458, 0.09068, 0.06244, 0.01808] - - [-0.1422, 0.05079, 0.02014, 7.692e-03] - - [-0.0604, 5.751e-03, 5.529e-03, 4.007e-03] - note: |- - Reaction index: Chemkin #1410; RMG #71554 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(7420); -- equation: C8H11O(7414) <=> H_rad(19) + C8H10O(1374) # Reaction 1410 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.14, -2.168, -1.125, -0.09841] - - [23.89, 2.605, 0.2657, -0.11] - - [0.1334, 0.5612, 0.2449, -0.01424] - - [-0.2043, 0.2514, 0.1451, 0.02279] - - [-0.1671, 0.08509, 0.0406, 0.01666] - - [-0.1245, -0.04075, -1.989e-04, 7.514e-03] - note: |- - Reaction index: Chemkin #1411; RMG #71555 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1374); -- equation: C8H11O(7414) <=> C2H4(103) + C6H7O(1325) # Reaction 1411 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.58, -2.341, -1.242, -0.103] - - [24.28, 2.608, 0.3469, -0.1129] - - [-0.02938, 0.6474, 0.2683, -2.995e-03] - - [-0.2388, 0.2637, 0.1194, 0.01643] - - [-0.1628, 0.07445, 0.0337, 9.621e-03] - - [-0.1192, -0.03893, 6.273e-03, 7.769e-03] - note: |- - Reaction index: Chemkin #1412; RMG #71556 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), C2H4(103); C8H11O(7414), C6H7O(1325); -- equation: C8H11O(7414) <=> H_rad(19) + C8H10O(1397) # Reaction 1412 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.99, -3.042, -0.8301, -8.15e-03] - - [22.97, 2.805, 0.04805, -0.1066] - - [-0.1924, 0.807, 0.1277, -0.02904] - - [-0.2472, 0.3082, 0.07602, 7.824e-03] - - [-0.1646, 0.1215, 0.03686, -3.541e-03] - - [-0.1254, -0.01135, 0.02248, -4.613e-03] - note: |- - Reaction index: Chemkin #1413; RMG #71557 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1397); -- equation: C8H11O(7414) <=> H_rad(19) + C8H10O(1422) # Reaction 1413 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.21, -3.017, -0.9412, -0.03912] - - [23.69, 3.074, 0.06387, -0.1374] - - [-0.2643, 0.7861, 0.2295, -0.01386] - - [-0.3814, 0.1702, 0.1201, 0.02356] - - [-0.1738, 0.0339, 0.01971, 8.53e-03] - - [-0.07984, -0.01461, -2.502e-03, -1.648e-04] - note: |- - Reaction index: Chemkin #1414; RMG #71559 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), H_rad(19); C8H11O(7414), C8H10O(1422); -- equation: C8H11O(7414) <=> R1_44(40) + C7H8O(1423) # Reaction 1414 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.53, -3.182, -0.8328, 1.159e-03] - - [22.99, 2.786, 0.02963, -0.1119] - - [-0.1751, 0.8375, 0.1236, -0.03146] - - [-0.2401, 0.3288, 0.0745, 7.913e-03] - - [-0.1638, 0.1312, 0.0348, -3.71e-03] - - [-0.1264, -6.95e-03, 0.02163, -5.165e-03] - note: |- - Reaction index: Chemkin #1415; RMG #71560 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(1423); -- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(7414) # Reaction 1415 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.643, -3.226, -0.9856, -0.07779] - - [12.03, 2.893, 0.1429, -0.06397] - - [-0.2309, 0.764, 0.1398, -0.02247] - - [-0.3147, 0.2809, 0.09606, 5.039e-03] - - [-0.2073, 0.06865, 0.03063, 9.105e-03] - - [-0.1004, -0.01283, -7.568e-04, 1.45e-03] - note: |- - Reaction index: Chemkin #1416; RMG #113868 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), C8H11O(7414); C6H6O(1445), C8H11O(7414); -- equation: C7H8O(13162) <=> C7H8O(7420) # Reaction 1416 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.68, 2.226, -0.05876, 0.01113] - - [-0.732, 0.3786, -0.07581, 6.533e-03] - - [-0.3659, 0.2571, -0.02523, -9.162e-03] - - [-0.2333, 0.1578, 1.221e-03, -0.01123] - - [-0.151, 0.09388, 5.93e-03, -5.287e-03] - - [-0.09368, 0.0523, 4.136e-03, -2.91e-04] - note: |- - Reaction index: Chemkin #1417; RMG #73114 - PDep reaction: PDepNetwork #927 - Flux pairs: C7H8O(13162), C7H8O(7420); -- equation: C8H11O(14) <=> C8H11O(8514) # Reaction 1417 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.85, -1.644, -1.216, -5.803e-03] - - [9.508, 2.47, 0.147, -0.1101] - - [-0.6068, 0.7504, 0.1716, -0.0351] - - [-0.3515, 0.4541, 0.08085, -0.01117] - - [-0.2671, 0.1932, 0.03389, -6.07e-04] - - [-0.179, 0.01301, 0.01712, 3.697e-03] - note: |- - Reaction index: Chemkin #1418; RMG #47082 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(8514); -- equation: C8H11O(3608) <=> C8H11O(8514) # Reaction 1418 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.986, -0.4634, -0.868, 0.02738] - - [3.204, 2.008, 6.34e-03, -0.1096] - - [-0.4099, 0.7023, 0.1261, -0.04048] - - [-0.2584, 0.3776, 0.07948, -0.01902] - - [-0.1937, 0.155, 0.04641, -1.128e-03] - - [-0.1185, 0.01233, 0.0267, 5.822e-03] - note: |- - Reaction index: Chemkin #1419; RMG #65038 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(8514); -- equation: C8H11O(3731) <=> C8H11O(8514) # Reaction 1419 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.372, -0.2498, -0.501, 0.05738] - - [1.709, 1.78, -0.214, -0.08503] - - [-0.5101, 0.7108, 0.05898, -0.0565] - - [-0.2572, 0.33, 0.0578, -0.01699] - - [-0.13, 0.1384, 0.03734, -2.299e-03] - - [-0.07858, 0.02729, 0.02302, 4.216e-03] - note: |- - Reaction index: Chemkin #1420; RMG #70597 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C8H11O(8514); -- equation: 2BF_radical_0(2) <=> C8H11O(8514) # Reaction 1420 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.76, -1.767, -1.443, -0.0603] - - [16.96, 2.691, 0.313, -0.09903] - - [-0.6375, 0.7668, 0.2269, -0.01621] - - [-0.3689, 0.4694, 0.0969, -7.106e-03] - - [-0.209, 0.1749, 0.03589, -8.68e-05] - - [-0.1455, -0.01201, 0.01583, 4.37e-03] - note: |- - Reaction index: Chemkin #1421; RMG #70999 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C8H11O(8514); -- equation: 2BF_radical_1(4) <=> C8H11O(8514) # Reaction 1421 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.78, -1.746, -1.336, -0.06806] - - [16.55, 2.759, 0.3117, -0.08557] - - [-0.5904, 0.6758, 0.1826, -5.361e-03] - - [-0.3072, 0.4534, 0.08697, -4.69e-03] - - [-0.25, 0.2234, 0.04028, -2.958e-04] - - [-0.187, 0.02037, 0.01592, 2.365e-03] - note: |- - Reaction index: Chemkin #1422; RMG #71045 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), C8H11O(8514); -- equation: 2BF_radical_2(6) <=> C8H11O(8514) # Reaction 1422 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.97, -2.528, -1.009, 7.359e-03] - - [16.18, 2.651, 0.07552, -0.07733] - - [-0.7176, 0.8259, 0.1197, -0.01614] - - [-0.3531, 0.4808, 0.05572, 1.86e-03] - - [-0.2188, 0.2279, 0.02253, -5.469e-03] - - [-0.158, 0.03304, 0.01348, -5.232e-03] - note: |- - Reaction index: Chemkin #1423; RMG #71091 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), C8H11O(8514); -- equation: 2BF_radical_3(8) <=> C8H11O(8514) # Reaction 1423 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.79, -2.659, -1.184, -0.04324] - - [21.34, 3.01, 0.1376, -0.0796] - - [-0.643, 0.7901, 0.1886, -0.01455] - - [-0.2316, 0.3722, 0.1021, -8.654e-04] - - [-0.1509, 0.1598, 0.02457, 4.496e-03] - - [-0.1575, 0.02699, -2.047e-03, 3.579e-03] - note: |- - Reaction index: Chemkin #1424; RMG #71137 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), C8H11O(8514); -- equation: C8H11O(10) <=> C8H11O(8514) # Reaction 1424 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.933, -0.8508, -1.252, -0.09657] - - [11.1, 2.518, 0.2725, -0.08498] - - [-0.6674, 0.6298, 0.2208, -1.851e-03] - - [-0.3072, 0.3752, 0.09813, 1.19e-04] - - [-0.1358, 0.1598, 0.03602, -2.027e-03] - - [-0.1232, 5.242e-04, 0.01609, 2.475e-03] - note: |- - Reaction index: Chemkin #1425; RMG #71183 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(8514); -- equation: C8H11O(12) <=> C8H11O(8514) # Reaction 1425 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.009, -0.6849, -1.369, -0.1283] - - [9.489, 2.294, 0.3709, -0.06882] - - [-0.3616, 0.4888, 0.1483, -5.831e-03] - - [-0.2291, 0.3848, 0.09918, -3.272e-03] - - [-0.2599, 0.1904, 0.05728, 2.372e-03] - - [-0.1945, 0.01328, 0.02019, 3.682e-03] - note: |- - Reaction index: Chemkin #1426; RMG #71229 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C8H11O(8514); -- equation: C8H11O(1442) <=> C8H11O(8514) # Reaction 1426 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.87, -2.826, -1.104, 0.01356] - - [16.94, 2.779, 0.1164, -0.09175] - - [-0.5534, 0.8511, 0.128, -0.01838] - - [-0.3289, 0.5008, 0.05755, -2.094e-03] - - [-0.2591, 0.2313, 0.02562, -2.954e-03] - - [-0.1926, 0.03126, 0.01521, -2.357e-03] - note: |- - Reaction index: Chemkin #1427; RMG #71275 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), C8H11O(8514); -- equation: C8H11O(1433) <=> C8H11O(8514) # Reaction 1427 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.67, -3.027, -1.257, -0.0475] - - [15.69, 2.886, 0.1571, -0.07963] - - [-0.7238, 0.9049, 0.1552, -0.01122] - - [-0.3013, 0.5348, 0.07677, 2.117e-03] - - [-0.1958, 0.2255, 0.02584, -2.503e-03] - - [-0.1652, 0.0157, 0.01001, -2.915e-03] - note: |- - Reaction index: Chemkin #1428; RMG #71321 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), C8H11O(8514); -- equation: C3H6(177) + C5H5O(1326) <=> C8H11O(8514) # Reaction 1428 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.76, -3.205, -1.239, -0.07846] - - [14.74, 2.87, 0.3414, -0.07248] - - [-0.4817, 0.6186, 0.1773, -0.01337] - - [-0.1764, 0.3975, 0.09264, -3.27e-03] - - [-0.1273, 0.1759, 0.0412, 2.861e-03] - - [-0.1268, -5.716e-03, 0.01304, 3.128e-03] - note: |- - Reaction index: Chemkin #1429; RMG #71367 - PDep reaction: PDepNetwork #139 - Flux pairs: C3H6(177), C8H11O(8514); C5H5O(1326), C8H11O(8514); -- equation: C8H11O(1346) <=> C8H11O(8514) # Reaction 1429 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.211, -1.066, -1.03, -6.116e-04] - - [4.009, 2.437, 0.07847, -0.1132] - - [-0.5045, 0.6936, 0.1464, -0.02989] - - [-0.2563, 0.395, 0.08092, -0.01553] - - [-0.1996, 0.1613, 0.04418, -1.442e-03] - - [-0.1318, 2.866e-03, 0.02242, 4.641e-03] - note: |- - Reaction index: Chemkin #1430; RMG #71413 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(8514); -- equation: C8H11O(1730) <=> C8H11O(8514) # Reaction 1430 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.675, -0.7925, -0.969, -0.01558] - - [3.055, 2.501, 0.1383, -0.1002] - - [-0.6439, 0.6905, 0.1698, -0.01553] - - [-0.2515, 0.3818, 0.08523, -8.071e-03] - - [-0.1504, 0.1562, 0.03934, -2.593e-04] - - [-0.1183, 4.058e-03, 0.01704, 2.93e-03] - note: |- - Reaction index: Chemkin #1431; RMG #71459 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(8514); -- equation: C8H11O(7414) <=> C8H11O(8514) # Reaction 1431 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.006, 0.4079, -0.1069, 9.45e-03] - - [3.837, 0.7223, -0.1731, 7.723e-03] - - [-0.1007, 0.5151, -0.09114, -0.01031] - - [-0.2041, 0.3122, -0.02634, -0.01675] - - [-0.1571, 0.1683, 3.991e-03, -0.01201] - - [-0.09797, 0.07938, 0.0125, -5.07e-03] - note: |- - Reaction index: Chemkin #1432; RMG #71521 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), C8H11O(8514); -- equation: C8H11O(8514) <=> R1_44(40) + C7H8O(7420) # Reaction 1432 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.48, -0.7685, -0.7641, 3.86e-03] - - [22.62, 1.643, 0.1842, -0.1385] - - [-0.1488, 0.4038, 0.1869, 1.204e-03] - - [-0.1718, 0.1443, 0.07892, 0.01924] - - [-0.1047, 0.1034, 0.02799, 4.126e-03] - - [-0.0695, 0.02881, 0.01259, 2.684e-03] - note: |- - Reaction index: Chemkin #1433; RMG #72751 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(7420); -- equation: C8H11O(8514) <=> H_rad(19) + C8H10O(1374) # Reaction 1433 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.35, -3.074, -1.332, -0.09292] - - [25.19, 3.148, 0.3041, -0.1462] - - [0.06285, 0.5928, 0.2801, -5.91e-03] - - [-0.1335, 0.2672, 0.1441, 0.02338] - - [-0.1285, 0.1262, 0.04188, 9.987e-03] - - [-0.1331, -0.01861, 6.524e-03, 5.068e-03] - note: |- - Reaction index: Chemkin #1434; RMG #72752 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1374); -- equation: C8H11O(8514) <=> C2H4(103) + C6H7O(1325) # Reaction 1434 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.78, -3.234, -1.451, -0.09699] - - [25.57, 3.115, 0.3888, -0.1455] - - [-0.09506, 0.6685, 0.2972, 3.717e-03] - - [-0.1652, 0.2884, 0.1178, 0.01588] - - [-0.1244, 0.1212, 0.03658, 4.056e-03] - - [-0.128, -0.0166, 0.01243, 5.547e-03] - note: |- - Reaction index: Chemkin #1435; RMG #72753 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), C2H4(103); C8H11O(8514), C6H7O(1325); -- equation: C8H11O(8514) <=> H_rad(19) + C8H10O(1397) # Reaction 1435 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.19, -3.991, -1.032, 3.16e-04] - - [24.3, 3.311, 0.09385, -0.1408] - - [-0.2491, 0.837, 0.1615, -0.02077] - - [-0.1788, 0.3359, 0.07306, 0.01043] - - [-0.1304, 0.1721, 0.03496, -7.529e-03] - - [-0.136, 0.01527, 0.02551, -6.306e-03] - note: |- - Reaction index: Chemkin #1436; RMG #72754 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1397); -- equation: C8H11O(8514) <=> H_rad(19) + C8H10O(1422) # Reaction 1436 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.41, -3.942, -1.142, -0.03204] - - [25.02, 3.587, 0.1149, -0.1694] - - [-0.3311, 0.8144, 0.2602, -5.123e-03] - - [-0.3158, 0.1995, 0.1139, 0.02353] - - [-0.1395, 0.0855, 0.01902, 2.893e-03] - - [-0.08984, 0.01038, 2.603e-03, -1.694e-03] - note: |- - Reaction index: Chemkin #1437; RMG #72756 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), H_rad(19); C8H11O(8514), C8H10O(1422); -- equation: C8H11O(8514) <=> R1_44(40) + C7H8O(1423) # Reaction 1437 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.74, -4.147, -1.034, 0.01077] - - [24.33, 3.284, 0.07485, -0.1457] - - [-0.2278, 0.8663, 0.1582, -0.02309] - - [-0.1707, 0.3558, 0.07178, 0.01076] - - [-0.129, 0.1821, 0.03232, -7.591e-03] - - [-0.1366, 0.02062, 0.02406, -6.824e-03] - note: |- - Reaction index: Chemkin #1438; RMG #72757 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(1423); -- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(8514) # Reaction 1438 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.332, -4.137, -1.175, -0.06252] - - [12.01, 3.352, 0.223, -0.0903] - - [-0.3178, 0.7586, 0.1716, -6.586e-03] - - [-0.2709, 0.3072, 0.08642, 7.06e-03] - - [-0.1885, 0.1247, 0.02802, 3.161e-03] - - [-0.1207, 0.01438, 2.127e-03, 1.863e-04] - note: |- - Reaction index: Chemkin #1439; RMG #113869 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), C8H11O(8514); C6H6O(1445), C8H11O(8514); -- equation: hydroperoxyl(17) + C6H6O(1445) <=> O2(16) + C6H7O(1777) # Reaction 1439 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.3956, -0.01482, -0.01018, -5.579e-03] - - [7.446, 0.01169, 8.011e-03, 4.368e-03] - - [0.2758, 6.935e-04, 4.857e-04, 2.765e-04] - - [0.07938, 2.632e-03, 1.787e-03, 9.571e-04] - - [0.02226, 7.579e-05, 6.066e-05, 4.259e-05] - - [8.778e-03, -9.99e-04, -6.739e-04, -3.558e-04] - note: |- - Reaction index: Chemkin #1440; RMG #74518 - PDep reaction: PDepNetwork #316 - Flux pairs: C6H6O(1445), C6H7O(1777); hydroperoxyl(17), O2(16); -- equation: C8H10O(1422) <=> C8H10O(4557) # Reaction 1440 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.36, 1.007, -0.2019, -0.0516] - - [22.06, 1.654, -0.1867, -0.04115] - - [0.6623, 0.6041, -0.016, -5.086e-03] - - [-0.3943, 0.01435, 0.08984, 0.02566] - - [-0.3398, -0.05721, 0.04546, 8.993e-03] - - [-0.0558, 0.0388, -9.255e-03, -7.747e-03] - note: |- - Reaction index: Chemkin #1441; RMG #25920 - PDep reaction: PDepNetwork #98 - Flux pairs: C8H10O(1422), C8H10O(4557); -- equation: C8H10O(1374) <=> C8H10O(4557) # Reaction 1441 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.43, 1.905, -0.5278, -0.01599] - - [25.0, 1.099, 0.1287, -0.06711] - - [-0.5176, 0.2142, 0.06167, 8.054e-03] - - [-0.3144, 0.06511, 0.0242, 0.01538] - - [-0.1875, 0.06543, 0.01719, -9.551e-04] - - [-0.1251, 0.03629, 0.0159, -3.446e-03] - note: |- - Reaction index: Chemkin #1442; RMG #45043 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(4557); -- equation: C8H10O(1397) <=> C8H10O(4557) # Reaction 1442 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.96, 1.994, -0.2211, -0.06058] - - [15.71, 0.7488, 6.151e-03, 7.251e-03] - - [-0.3535, 0.3002, -0.04554, -7.731e-03] - - [-0.2079, 0.1889, 5.765e-03, -0.01048] - - [-0.1178, 0.09401, 0.02818, 3.757e-04] - - [-0.07785, 0.02475, 0.01668, 3.571e-03] - note: |- - Reaction index: Chemkin #1443; RMG #45085 - PDep reaction: PDepNetwork #491 - Flux pairs: C8H10O(1397), C8H10O(4557); -- equation: C8H10O(8037) <=> C8H10O(4557) # Reaction 1443 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.3, 3.0, 0.07671, -0.05701] - - [14.0, 0.2696, -0.04052, 0.082] - - [-0.471, 0.3097, -0.09109, -0.01174] - - [-0.3533, 0.205, -1.31e-03, -0.01885] - - [-0.1947, 0.06118, 0.02287, 9.907e-04] - - [-0.0804, -4.872e-04, 8.04e-03, 3.859e-03] - note: |- - Reaction index: Chemkin #1444; RMG #45132 - PDep reaction: PDepNetwork #492 - Flux pairs: C8H10O(8037), C8H10O(4557); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(4557) # Reaction 1444 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.05, -0.01286, -0.6384, -0.08823] - - [20.01, 1.716, 0.3532, -0.03175] - - [-0.755, 0.08879, 0.1397, 0.04413] - - [-0.3719, -0.04858, 0.01371, 0.02469] - - [-0.08128, 0.05123, 6.535e-03, -1.165e-03] - - [-0.02095, 0.04194, 0.0131, -1.513e-03] - note: |- - Reaction index: Chemkin #1445; RMG #47546 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(4557); C6H6O(1445), C8H10O(4557); -- equation: C8H10O(1884) <=> C8H10O(4557) # Reaction 1445 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.271, 2.851, -0.2903, -0.02284] - - [-0.2315, 0.8191, 0.09305, -0.03438] - - [-0.3746, 0.1278, 0.06434, 3.834e-03] - - [-0.2965, 0.02662, 0.03684, 0.01949] - - [-0.1641, 0.0352, 0.01676, 7.365e-03] - - [-0.09399, 0.01897, 8.375e-03, -4.422e-04] - note: |- - Reaction index: Chemkin #1446; RMG #47895 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(4557); -- equation: C8H10O(8367) <=> C8H10O(4557) # Reaction 1446 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.71, 1.655, -0.2201, -0.05306] - - [16.5, 0.3622, 0.0566, 0.02956] - - [-0.01094, 0.0922, -0.05476, 0.02346] - - [-0.05956, 0.1578, -0.03819, 3.772e-03] - - [-0.06253, 0.141, -9.529e-03, -2.839e-04] - - [-0.05694, 0.07346, -3.558e-03, -3.311e-03] - note: |- - Reaction index: Chemkin #1447; RMG #48110 - PDep reaction: PDepNetwork #509 - Flux pairs: C8H10O(8367), C8H10O(4557); -- equation: C8H10O(8231) <=> C8H10O(4557) # Reaction 1447 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.06, 3.544, -0.1368, -0.0768] - - [14.42, 0.1229, 0.1536, 7.311e-03] - - [-0.3091, -8.712e-03, -5.598e-03, 0.02819] - - [-0.2524, 0.08771, -0.01706, 0.02025] - - [-0.1859, 0.07979, -9.474e-04, 0.01042] - - [-0.09562, 0.02983, 1.307e-03, 1.201e-03] - note: |- - Reaction index: Chemkin #1448; RMG #48157 - PDep reaction: PDepNetwork #510 - Flux pairs: C8H10O(8231), C8H10O(4557); -- equation: C8H10O(1890) <=> C8H10O(4557) # Reaction 1448 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.72, 0.3192, -0.236, -0.03725] - - [15.9, 1.089, -0.0308, 0.03698] - - [-0.8355, 0.4342, -0.02092, -0.01098] - - [-0.5586, 0.1669, 0.05095, -0.01516] - - [-0.2245, 0.04678, 0.04025, -8.969e-04] - - [-0.08969, 0.01833, 2.487e-03, 2.616e-03] - note: |- - Reaction index: Chemkin #1449; RMG #67539 - PDep reaction: PDepNetwork #909 - Flux pairs: C8H10O(1890), C8H10O(4557); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8231) # Reaction 1449 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.3, -0.3045, -0.682, -0.1036] - - [20.08, 1.643, 0.3104, -0.03723] - - [-0.7617, 0.1551, 0.122, 0.03478] - - [-0.5655, -5.481e-03, 0.02082, 0.03113] - - [-0.2434, 0.06696, 7.716e-03, 2.905e-03] - - [-0.07631, 0.05918, 0.01444, -2.857e-03] - note: |- - Reaction index: Chemkin #1450; RMG #74549 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(8231); C6H6O(1445), C8H10O(8231); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8367) # Reaction 1450 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.77, -1.934, -0.8043, -0.0682] - - [19.9, 2.064, 0.2037, -0.02579] - - [-1.064, 0.3108, 0.113, 0.01619] - - [-0.6057, 0.06828, 0.02583, 0.017] - - [-0.2163, 0.1232, 4.944e-03, -1.361e-03] - - [-0.08101, 0.09158, 0.01193, -4.118e-03] - note: |- - Reaction index: Chemkin #1451; RMG #74550 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(8367); C6H6O(1445), C8H10O(8367); -- equation: C8H10O(1374) <=> C8H10O(8231) # Reaction 1451 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.45, 1.576, -0.5617, -0.03241] - - [25.06, 0.8923, 0.1269, -0.05374] - - [-0.5127, 0.1987, 0.03026, 6.033e-03] - - [-0.4289, 0.1186, 0.01214, 0.01871] - - [-0.2916, 0.1036, 0.01205, 2.0e-03] - - [-0.1607, 0.05203, 0.01199, -3.834e-03] - note: |- - Reaction index: Chemkin #1452; RMG #74715 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(8231); -- equation: C8H10O(1374) <=> C8H10O(8367) # Reaction 1452 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.93, -0.09954, -0.6743, 2.654e-03] - - [24.96, 1.271, 0.02759, -0.03896] - - [-0.7642, 0.332, 0.02409, -7.843e-03] - - [-0.4507, 0.1671, 0.01848, 9.022e-03] - - [-0.2529, 0.1395, 7.686e-03, 5.592e-04] - - [-0.1549, 0.07533, 7.083e-03, -3.816e-03] - note: |- - Reaction index: Chemkin #1453; RMG #74716 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(8367); -- equation: C8H10O(8037) <=> C8H10O(8231) # Reaction 1453 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.427, 2.482, -0.03968, -0.1411] - - [13.99, 0.1966, 0.139, 0.07886] - - [-0.4693, 0.1659, -0.06786, 7.506e-03] - - [-0.4648, 0.1963, 4.208e-03, -2.672e-03] - - [-0.3138, 0.08504, 0.03109, 9.813e-03] - - [-0.1403, 8.515e-03, 9.968e-03, 6.148e-03] - note: |- - Reaction index: Chemkin #1454; RMG #74881 - PDep reaction: PDepNetwork #492 - Flux pairs: C8H10O(8037), C8H10O(8231); -- equation: C8H10O(8037) <=> C8H10O(8367) # Reaction 1454 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.279, 0.6755, -0.1144, -0.1104] - - [14.22, 0.4787, 0.03101, 0.1106] - - [-0.6184, 0.3087, -0.1095, 5.813e-03] - - [-0.4525, 0.2557, -3.366e-03, -0.01098] - - [-0.2551, 0.1145, 0.02693, 6.639e-03] - - [-0.1235, 0.02772, 5.25e-03, 5.208e-03] - note: |- - Reaction index: Chemkin #1455; RMG #74882 - PDep reaction: PDepNetwork #492 - Flux pairs: C8H10O(8037), C8H10O(8367); -- equation: C8H10O(1884) <=> C8H10O(8231) # Reaction 1455 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.495, 2.537, -0.3503, -0.06726] - - [-0.4803, 0.7922, 0.1245, -9.371e-03] - - [-0.4518, 0.152, 0.01077, 3.824e-03] - - [-0.4167, 0.09201, 0.02492, 0.02045] - - [-0.264, 0.06476, 0.02382, 8.358e-03] - - [-0.1308, 0.02282, 0.01306, -1.113e-03] - note: |- - Reaction index: Chemkin #1456; RMG #75055 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(8231); -- equation: C8H10O(1884) <=> C8H10O(8367) # Reaction 1456 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.936, 0.8623, -0.461, -0.03647] - - [-0.5374, 1.203, 0.01041, 4.21e-03] - - [-0.7178, 0.3251, -8.752e-03, -0.01212] - - [-0.4568, 0.166, 0.02801, 6.748e-03] - - [-0.2342, 0.1113, 0.02115, 3.9e-03] - - [-0.1284, 0.0501, 9.872e-03, -2.054e-03] - note: |- - Reaction index: Chemkin #1457; RMG #75056 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(8367); -- equation: C8H10O(1890) <=> C8H10O(8367) # Reaction 1457 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.608, -2.018, -0.415, -0.09037] - - [16.26, 1.214, 0.03535, 0.06207] - - [-0.8637, 0.3597, -0.05151, -3.091e-03] - - [-0.5577, 0.1722, 0.04565, -0.0144] - - [-0.2137, 0.073, 0.04838, 2.119e-03] - - [-0.08898, 0.02915, 5.97e-03, 4.484e-03] - note: |- - Reaction index: Chemkin #1458; RMG #75819 - PDep reaction: PDepNetwork #909 - Flux pairs: C8H10O(1890), C8H10O(8367); -- equation: C8H10O(8231) <=> C8H10O(1890) # Reaction 1458 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.585, -0.2326, -0.3415, -0.1209] - - [15.3, 0.937, 0.1365, 0.03002] - - [-0.799, 0.2507, -0.01971, -3.488e-03] - - [-0.5731, 0.1413, 0.05061, -0.01027] - - [-0.2674, 0.05341, 0.05741, 1.927e-03] - - [-0.108, 8.401e-03, 0.0161, 4.023e-03] - note: |- - Reaction index: Chemkin #1459; RMG #75526 - PDep reaction: PDepNetwork #510 - Flux pairs: C8H10O(8231), C8H10O(1890); -- equation: hydroperoxyl(17) + C6H6O(1445) <=> O2(16) + C6H7O(1325) # Reaction 1459 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.09679, -0.901, -0.2537, 2.675e-03] - - [8.354, 0.6433, 0.0698, -0.06218] - - [0.3388, 0.09689, 0.08207, 0.01022] - - [0.05659, 0.05128, 0.02868, 0.0118] - - [0.022, 0.03933, 0.01452, 3.083e-03] - - [-1.077e-03, 6.129e-03, 7.003e-03, 3.136e-03] - note: |- - Reaction index: Chemkin #1460; RMG #76103 - PDep reaction: PDepNetwork #319 - Flux pairs: C6H6O(1445), C6H7O(1325); hydroperoxyl(17), O2(16); -- equation: R1_44(40) + 2BF_radical_3(8) <=> P1_44(41) + C8H10O(1422) # Reaction 1460 - rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} - note: |- - Reaction index: Chemkin #1461; RMG #76192 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - Multiplied by reaction path degeneracy 2.0 -- equation: R1_44(40) + 2BF_radical_2(6) <=> P1_44(41) + C8H10O(1422) # Reaction 1461 - rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} - note: |- - Reaction index: Chemkin #1462; RMG #76193 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); R1_44(40), P1_44(41); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 - Multiplied by reaction path degeneracy 2.0 -- equation: C5H6O3(1629) + 2BF_radical_2(6) <=> C5H5O3(1620) + 2BF(1) # Reaction 1462 - rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} - note: |- - Reaction index: Chemkin #1463; RMG #26390 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_2(6), 2BF(1); - Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] - Euclidian distance = 0 - family: H_Abstraction -- equation: C5H6O3(1629) + 2BF_radical_1(4) <=> C5H5O3(1620) + 2BF(1) # Reaction 1463 - rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} - note: |- - Reaction index: Chemkin #1464; RMG #26391 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_1(4), 2BF(1); - Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] - Euclidian distance = 0 - family: H_Abstraction -- equation: C5H5O3(1620) + 2BF(1) <=> C5H6O3(1629) + 2BF_radical_3(8) # Reaction 1464 - rate-constant: {A: 0.01482, b: 4.313, Ea: 8.016} - note: |- - Reaction index: Chemkin #1465; RMG #26392 - Template reaction: H_Abstraction - Flux pairs: C5H5O3(1620), C5H6O3(1629); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;OOC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C5H6O3(1629) + 2BF_radical_0(2) <=> C5H5O3(1620) + 2BF(1) # Reaction 1465 - rate-constant: {A: 6.391396e-04, b: 4.352, Ea: -1.737} - note: |- - Reaction index: Chemkin #1466; RMG #26393 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1629), C5H5O3(1620); 2BF_radical_0(2), 2BF(1); - Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -7.3 to -7.3 kJ/mol. -- equation: C5H6O3(1629) + C8H11O(10) <=> C5H5O3(1620) + 2BF(1) # Reaction 1466 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1467; RMG #26394 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(10), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C5H6O3(1629) + C8H11O(12) <=> C5H5O3(1620) + 2BF(1) # Reaction 1467 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1468; RMG #26395 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(12), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C5H6O3(1629) + C8H11O(14) <=> C5H5O3(1620) + 2BF(1) # Reaction 1468 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1469; RMG #26396 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1629), C5H5O3(1620); C8H11O(14), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1629) # Reaction 1469 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.6432, -1.671e-03, -1.162e-03, -6.519e-04] - - [11.25, -1.172e-03, -8.143e-04, -4.562e-04] - - [-1.525, 1.239e-03, 8.623e-04, 4.842e-04] - - [-0.3524, 4.713e-04, 3.278e-04, 1.839e-04] - - [-0.09023, -7.454e-04, -5.176e-04, -2.894e-04] - - [-0.07422, -4.111e-04, -2.849e-04, -1.586e-04] - note: |- - Reaction index: Chemkin #1470; RMG #48470 - PDep reaction: PDepNetwork #58 - Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1629) # Reaction 1470 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.09, -0.2577, -0.1456, -0.05226] - - [14.32, 0.1955, 0.1039, 0.03081] - - [0.1831, 0.05954, 0.03518, 0.01396] - - [0.02135, -1.138e-03, 2.225e-03, 3.501e-03] - - [-9.441e-03, -7.686e-03, -3.57e-03, -4.431e-04] - - [-6.747e-03, -4.07e-03, -2.47e-03, -9.766e-04] - note: |- - Reaction index: Chemkin #1471; RMG #61123 - PDep reaction: PDepNetwork #67 - Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1629) # Reaction 1471 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.82, 0.3219, -0.06425, 6.063e-03] - - [-0.7511, 0.5333, -0.09311, 5.518e-03] - - [-0.4954, 0.2962, -0.027, -2.816e-03] - - [-0.2702, 0.09012, 0.01425, -2.434e-03] - - [-0.1219, -0.01201, 0.0195, 2.361e-03] - - [-0.04925, -0.03082, 9.138e-03, 4.296e-03] - note: |- - Reaction index: Chemkin #1472; RMG #61223 - PDep reaction: PDepNetwork #57 - Flux pairs: hydroperoxyl(17), C5H6O3(1629); C5H5O(1326), C5H6O3(1629); -- equation: C5H6O3(1629) <=> H_rad(19) + C5H5O3(1620) # Reaction 1472 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.97, 1.956, -0.02816, -0.01335] - - [26.32, 0.04461, 0.02783, 0.01249] - - [-0.9228, 9.713e-03, 7.222e-03, 4.435e-03] - - [-0.2058, -7.636e-03, -5.092e-03, -2.599e-03] - - [0.02841, -7.136e-03, -4.666e-03, -2.319e-03] - - [0.02636, 3.33e-03, 2.016e-03, 8.33e-04] - note: |- - Reaction index: Chemkin #1473; RMG #76324 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1620); -- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_2(6) # Reaction 1473 - rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} - note: |- - Reaction index: Chemkin #1474; RMG #10020 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_2(6); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_1(4) # Reaction 1474 - rate-constant: {A: 2.163867e-03, b: 4.29, Ea: 7.536} - note: |- - Reaction index: Chemkin #1475; RMG #10021 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_1(4); - Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8) # Reaction 1475 - rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} - note: |- - Reaction index: Chemkin #1476; RMG #10022 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H7O(1325) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_0(2) # Reaction 1476 - rate-constant: {A: 1.630301e-04, b: 4.81, Ea: 8.49} - note: |- - Reaction index: Chemkin #1477; RMG #10023 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1325), C6H8O(1809); 2BF(1), 2BF_radical_0(2); - Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: C6H8O(1809) + C8H11O(10) <=> C6H7O(1325) + 2BF(1) # Reaction 1477 - rate-constant: {A: 9.81e-03, b: 4.34, Ea: 11.0} - note: |- - Reaction index: Chemkin #1478; RMG #10024 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(10), 2BF(1); - Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: C6H8O(1809) + C8H11O(12) <=> C6H7O(1325) + 2BF(1) # Reaction 1478 - rate-constant: {A: 9.81e-03, b: 4.34, Ea: 11.0} - note: |- - Reaction index: Chemkin #1479; RMG #10025 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(12), 2BF(1); - Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: C6H8O(1809) + C8H11O(14) <=> C6H7O(1325) + 2BF(1) # Reaction 1479 - rate-constant: {A: 1.764908e-03, b: 4.576, Ea: 5.693} - note: |- - Reaction index: Chemkin #1480; RMG #10026 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1325); C8H11O(14), 2BF(1); - Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: C6H8O(1809) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1) # Reaction 1480 - rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} - note: |- - Reaction index: Chemkin #1481; RMG #11235 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_2(6), 2BF(1); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1809) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1) # Reaction 1481 - rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} - note: |- - Reaction index: Chemkin #1482; RMG #11236 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_1(4), 2BF(1); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + 2BF_radical_3(8) # Reaction 1482 - rate-constant: {A: 4.58e-03, b: 4.34, Ea: 11.7} - note: |- - Reaction index: Chemkin #1483; RMG #11237 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1809) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1) # Reaction 1483 - rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} - note: |- - Reaction index: Chemkin #1484; RMG #11238 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1786); 2BF_radical_0(2), 2BF(1); - Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(10) # Reaction 1484 - rate-constant: {A: 0.0177, b: 4.34, Ea: 36.476} - note: |- - Reaction index: Chemkin #1485; RMG #11239 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(10); - From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs - Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from 152.4 to 152.6 kJ/mol to match endothermicity of reaction. -- equation: C6H7O(1786) + 2BF(1) <=> C6H8O(1809) + C8H11O(12) # Reaction 1485 - rate-constant: {A: 0.0177, b: 4.34, Ea: 36.548} - note: |- - Reaction index: Chemkin #1486; RMG #11240 - Template reaction: H_Abstraction - Flux pairs: C6H7O(1786), C6H8O(1809); 2BF(1), C8H11O(12); - From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs - Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] - Euclidian distance = 0 - family: H_Abstraction -- equation: C6H8O(1809) + C8H11O(14) <=> C6H7O(1786) + 2BF(1) # Reaction 1486 - rate-constant: {A: 6.908408e-03, b: 4.34, Ea: -0.244} - note: |- - Reaction index: Chemkin #1487; RMG #11241 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1809), C6H7O(1786); C8H11O(14), 2BF(1); - Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C2H4(103) + C6H6O(1445) <=> hcch(101) + C6H8O(1809) # Reaction 1487 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-37.93, -5.05e-09, -3.523e-09, -1.989e-09] - - [28.23, 4.048e-09, 2.825e-09, 1.595e-09] - - [0.8552, -1.885e-10, -1.315e-10, -7.426e-11] - - [0.1686, -2.585e-11, -1.803e-11, -1.017e-11] - - [0.02199, 7.164e-12, 4.996e-12, 2.816e-12] - - [2.103e-03, -5.207e-13, -3.575e-13, -1.887e-13] - note: |- - Reaction index: Chemkin #1488; RMG #25006 - PDep reaction: PDepNetwork #268 - Flux pairs: C6H6O(1445), C6H8O(1809); C2H4(103), hcch(101); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(1809) # Reaction 1488 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.61, -0.1069, -0.05822, -0.01983] - - [5.693, -0.04351, -0.02335, -7.565e-03] - - [-1.589, 0.1225, 0.06214, 0.01697] - - [-0.4417, 0.04498, 0.02048, 3.433e-03] - - [-0.1606, -0.03961, -0.01672, -1.489e-03] - - [-0.0999, -0.01342, -2.665e-03, 2.758e-03] - note: |- - Reaction index: Chemkin #1489; RMG #41687 - PDep reaction: PDepNetwork #229 - Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(1809) # Reaction 1489 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.96, 0.3083, -0.09131, 0.01549] - - [-0.4423, 0.4259, -0.08728, -4.54e-03] - - [-0.2278, 0.2235, -0.01647, -0.01375] - - [-0.1203, 0.1127, 1.997e-03, -6.34e-03] - - [-0.07087, 0.06642, 4.876e-04, -1.263e-03] - - [-0.04345, 0.03947, 1.172e-03, -1.452e-03] - note: |- - Reaction index: Chemkin #1490; RMG #43480 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(1809); C5H5O(1326), C6H8O(1809); -- equation: C6H8O(4572) <=> C6H8O(1809) # Reaction 1490 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.486, 3.168, -0.3814, -0.08061] - - [8.841, 0.3093, 0.09918, -0.01031] - - [-2.974, 0.2185, 0.09871, 0.01723] - - [-0.7453, -0.1705, -0.06139, 5.469e-04] - - [-0.244, -0.07578, -0.02911, -5.07e-04] - - [-0.107, 0.07151, 0.02537, -1.904e-03] - note: |- - Reaction index: Chemkin #1491; RMG #46003 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(1809); -- equation: C6H8O(5069) <=> C6H8O(1809) # Reaction 1491 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.75, 3.112, -0.406, -0.08453] - - [13.64, 0.2509, 0.0732, -0.01449] - - [-2.521, 0.2105, 0.09509, 0.01655] - - [-0.6371, -0.1703, -0.06073, 7.23e-04] - - [-0.287, -0.07431, -0.02677, 7.966e-04] - - [-0.1626, 0.07915, 0.02932, -9.548e-04] - note: |- - Reaction index: Chemkin #1492; RMG #46034 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(1809); -- equation: C6H8O(4568) <=> C6H8O(1809) # Reaction 1492 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.45, 3.113, -0.4054, -0.08445] - - [13.33, 0.2522, 0.07376, -0.01441] - - [-2.51, 0.2107, 0.09515, 0.01656] - - [-0.6583, -0.1703, -0.06076, 7.134e-04] - - [-0.2916, -0.07435, -0.02683, 7.633e-04] - - [-0.1569, 0.079, 0.02923, -9.781e-04] - note: |- - Reaction index: Chemkin #1493; RMG #46065 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(1809); -- equation: C6H8O(3458) <=> C6H8O(1809) # Reaction 1493 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.94, 3.056, -0.4304, -0.08816] - - [22.87, 0.1887, 0.04629, -0.0183] - - [-2.745, 0.1997, 0.09091, 0.01628] - - [-0.5263, -0.1697, -0.05925, 1.477e-03] - - [-0.1121, -0.07248, -0.02373, 2.603e-03] - - [-0.07804, 0.08494, 0.0329, 2.959e-04] - note: |- - Reaction index: Chemkin #1494; RMG #46096 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), C6H8O(1809); -- equation: C6H8O(5080) <=> C6H8O(1809) # Reaction 1494 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.31, 3.047, -0.4454, -0.1016] - - [13.89, 0.197, 0.0452, -0.02262] - - [-2.588, 0.1699, 0.07284, 8.882e-03] - - [-0.6519, -0.1876, -0.06987, -2.23e-03] - - [-0.2876, -0.07373, -0.02595, 1.386e-03] - - [-0.1716, 0.08729, 0.03387, 5.533e-04] - note: |- - Reaction index: Chemkin #1495; RMG #46127 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(1809); -- equation: C6H8O(1809) <=> C6H8O(4569) # Reaction 1495 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.39, -1.556, 0.01123, -0.05798] - - [22.49, 1.995, -0.2526, -0.08312] - - [-1.267, -0.4578, 0.03744, 0.1683] - - [-0.7759, 7.841e-03, 0.06915, -0.02515] - - [-0.2714, -0.04761, -0.147, -7.84e-03] - - [-0.09866, -0.02689, -0.06071, 9.77e-03] - note: |- - Reaction index: Chemkin #1496; RMG #76922 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), C6H8O(4569); -- equation: C6H8O(3457) <=> C6H8O(1809) # Reaction 1496 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.1, 3.199, -0.3566, -0.0657] - - [21.13, 0.1743, 0.037, -0.02408] - - [-2.315, 0.1736, 0.09766, 0.02987] - - [-0.6007, 3.123e-03, 0.02157, 0.01757] - - [-0.2159, -0.03158, -0.01686, -3.047e-03] - - [-0.1474, 6.412e-05, 1.823e-03, 1.728e-03] - note: |- - Reaction index: Chemkin #1497; RMG #46219 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(1809); -- equation: C6H8O(4572) <=> H_rad(19) + C6H7O(1786) # Reaction 1497 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.21, 1.353, -0.2963, -0.0628] - - [10.98, 0.4517, 0.1708, 7.712e-03] - - [-2.712, 0.2031, 0.09763, 0.02157] - - [-1.013, -0.1622, -0.05694, 2.828e-03] - - [-0.404, -0.05559, -0.02565, -3.495e-03] - - [-0.1124, 0.05057, 0.01614, -3.108e-03] - note: |- - Reaction index: Chemkin #1498; RMG #76455 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1786); -- equation: C6H8O(4572) <=> H_rad(19) + C6H7O(1325) # Reaction 1498 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.34, 1.535, -0.2156, -0.04801] - - [12.99, 0.3979, 0.158, 0.01337] - - [-2.36, 0.1032, 0.05809, 0.01888] - - [-1.164, -0.1111, -0.03892, 2.533e-03] - - [-0.4939, -0.01914, -0.01406, -5.309e-03] - - [-0.1343, 0.03197, 0.0121, -4.061e-04] - note: |- - Reaction index: Chemkin #1499; RMG #76456 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1325); -- equation: C6H8O(5069) <=> H_rad(19) + C6H7O(1786) # Reaction 1499 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.59, 1.312, -0.3161, -0.06779] - - [15.61, 0.4256, 0.1557, 2.449e-03] - - [-2.331, 0.2099, 0.09884, 0.02035] - - [-0.9109, -0.1667, -0.05897, 2.315e-03] - - [-0.4248, -0.06309, -0.02796, -3.166e-03] - - [-0.141, 0.05306, 0.01698, -3.209e-03] - note: |- - Reaction index: Chemkin #1500; RMG #76485 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1786); -- equation: C6H8O(5069) <=> H_rad(19) + C6H7O(1325) # Reaction 1500 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.81, 1.502, -0.2316, -0.05217] - - [17.54, 0.395, 0.1537, 0.01009] - - [-2.002, 0.1156, 0.06274, 0.01884] - - [-1.075, -0.1165, -0.04063, 2.733e-03] - - [-0.5197, -0.02506, -0.01636, -5.372e-03] - - [-0.1608, 0.0329, 0.01192, -9.271e-04] - note: |- - Reaction index: Chemkin #1501; RMG #76486 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1325); -- equation: C6H8O(4568) <=> H_rad(19) + C6H7O(1786) # Reaction 1501 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.29, 1.313, -0.3157, -0.06768] - - [15.31, 0.4261, 0.1561, 2.557e-03] - - [-2.318, 0.2097, 0.09882, 0.02037] - - [-0.9321, -0.1666, -0.05893, 2.326e-03] - - [-0.4299, -0.06294, -0.02792, -3.174e-03] - - [-0.1359, 0.05299, 0.01695, -3.209e-03] - note: |- - Reaction index: Chemkin #1502; RMG #76515 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1786); -- equation: C6H8O(4568) <=> H_rad(19) + C6H7O(1325) # Reaction 1502 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.51, 1.503, -0.2312, -0.05208] - - [17.23, 0.3951, 0.1538, 0.01016] - - [-1.989, 0.1153, 0.06264, 0.01884] - - [-1.096, -0.1164, -0.04059, 2.73e-03] - - [-0.5248, -0.02493, -0.01631, -5.371e-03] - - [-0.1558, 0.03288, 0.01193, -9.157e-04] - note: |- - Reaction index: Chemkin #1503; RMG #76516 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1325); -- equation: C6H8O(3458) <=> H_rad(19) + C6H7O(1786) # Reaction 1503 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.91, 1.268, -0.3371, -0.07283] - - [24.67, 0.3909, 0.1371, -3.235e-03] - - [-2.622, 0.2112, 0.09763, 0.01872] - - [-0.7991, -0.1711, -0.06108, 1.684e-03] - - [-0.2215, -0.06875, -0.02944, -2.73e-03] - - [-0.02831, 0.05716, 0.01873, -3.027e-03] - note: |- - Reaction index: Chemkin #1504; RMG #76545 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1786); -- equation: C6H8O(3458) <=> H_rad(19) + C6H7O(1325) # Reaction 1504 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.21, 1.469, -0.2481, -0.05653] - - [26.5, 0.3865, 0.1466, 6.134e-03] - - [-2.325, 0.1251, 0.06581, 0.01828] - - [-0.9756, -0.1219, -0.04253, 2.715e-03] - - [-0.3172, -0.03094, -0.01858, -5.4e-03] - - [-0.04018, 0.03391, 0.01184, -1.389e-03] - note: |- - Reaction index: Chemkin #1505; RMG #76546 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1325); -- equation: C6H8O(5080) <=> H_rad(19) + C6H7O(1786) # Reaction 1505 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.17, 1.263, -0.3466, -0.08192] - - [15.83, 0.3991, 0.1417, -1.62e-03] - - [-2.421, 0.1857, 0.08467, 0.01477] - - [-0.9359, -0.1779, -0.06532, 4.674e-05] - - [-0.4275, -0.06429, -0.02833, -3.032e-03] - - [-0.1486, 0.05588, 0.0185, -2.732e-03] - note: |- - Reaction index: Chemkin #1506; RMG #76575 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1786); -- equation: C6H8O(5080) <=> H_rad(19) + C6H7O(1325) # Reaction 1506 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.42, 1.464, -0.2561, -0.06425] - - [17.71, 0.3832, 0.147, 7.905e-03] - - [-2.121, 0.1006, 0.05322, 0.01444] - - [-1.115, -0.123, -0.04448, 1.184e-03] - - [-0.5284, -0.02567, -0.01649, -5.21e-03] - - [-0.1689, 0.03395, 0.01256, -6.346e-04] - note: |- - Reaction index: Chemkin #1507; RMG #76576 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1325); -- equation: C6H8O(4569) <=> H_rad(19) + C6H7O(1786) # Reaction 1507 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.68, 1.252, -0.3418, -0.07112] - - [27.42, 0.3656, 0.1296, -8.579e-04] - - [-3.398, 0.1806, 0.08457, 0.01723] - - [-1.087, -0.2216, -0.08692, -5.743e-03] - - [-0.2157, -0.126, -0.06076, -0.01358] - - [0.07946, 0.02473, -8.084e-04, -0.01124] - note: |- - Reaction index: Chemkin #1508; RMG #76605 - PDep reaction: PDepNetwork #419 - Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1786); -- equation: C6H8O(4569) <=> H_rad(19) + C6H7O(1325) # Reaction 1508 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.02, 1.466, -0.2474, -0.05457] - - [29.21, 0.3948, 0.1526, 9.795e-03] - - [-3.13, 0.1248, 0.06546, 0.0182] - - [-1.303, -0.1505, -0.05904, -3.612e-03] - - [-0.3539, -0.07347, -0.04336, -0.01518] - - [0.04159, 4.844e-03, -5.934e-03, -9.054e-03] - note: |- - Reaction index: Chemkin #1509; RMG #76606 - PDep reaction: PDepNetwork #419 - Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1325); -- equation: C6H8O(3457) <=> H_rad(19) + C6H7O(1786) # Reaction 1509 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.18, 1.357, -0.2882, -0.05498] - - [22.98, 0.3689, 0.1239, -8.533e-03] - - [-1.822, 0.2196, 0.1148, 0.03176] - - [-0.5618, -0.01759, 0.01123, 0.01656] - - [-0.2337, -0.03511, -0.02011, -4.47e-03] - - [-0.1281, -1.249e-03, -4.395e-04, 1.021e-04] - note: |- - Reaction index: Chemkin #1510; RMG #76635 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1786); -- equation: C6H8O(3457) <=> H_rad(19) + C6H7O(1325) # Reaction 1510 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.71, 1.511, -0.2199, -0.04257] - - [24.81, 0.3979, 0.1496, 5.271e-03] - - [-1.161, 0.1329, 0.0747, 0.02409] - - [-0.4807, -0.05888, -0.01017, 0.01144] - - [-0.2487, -0.01816, -0.01425, -5.301e-03] - - [-0.1209, 5.287e-03, 1.738e-04, -2.156e-03] - note: |- - Reaction index: Chemkin #1511; RMG #76636 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1325); -- equation: C5H5O3(1620) + PB8(20) <=> C5H6O3(1629) + 2BF(1) # Reaction 1511 - rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1512; RMG #76694 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C5H5O3(1620), C5H6O3(1629); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -- equation: C5H5O3(1620) + PB9(21) <=> C5H6O3(1629) + 2BF(1) # Reaction 1512 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1513; RMG #76699 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C5H5O3(1620), C5H6O3(1629); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1620) + PB10(22) <=> C5H6O3(1629) + 2BF(1) # Reaction 1513 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1514; RMG #76704 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C5H5O3(1620), C5H6O3(1629); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1620) + C8H13O(1335) <=> C5H6O3(1629) + 2BF(1) # Reaction 1514 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1515; RMG #76709 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1620), C5H6O3(1629); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + PB8(20) <=> C6H8O(1809) + 2BF(1) # Reaction 1515 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1516; RMG #76742 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C6H7O(1325) + PB8(20) <=> C6H8O(1809) + 2BF(1) # Reaction 1516 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1517; RMG #76743 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C6H7O(1325), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: C6H7O(1786) + PB9(21) <=> C6H8O(1809) + 2BF(1) # Reaction 1517 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1518; RMG #76747 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1325) + PB9(21) <=> C6H8O(1809) + 2BF(1) # Reaction 1518 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1519; RMG #76748 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C6H7O(1325), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + PB10(22) <=> C6H8O(1809) + 2BF(1) # Reaction 1519 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1520; RMG #76752 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1325) + PB10(22) <=> C6H8O(1809) + 2BF(1) # Reaction 1520 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1521; RMG #76753 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C6H7O(1325), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1) # Reaction 1521 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1522; RMG #76757 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1325) + C8H13O(1335) <=> C6H8O(1809) + 2BF(1) # Reaction 1522 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1523; RMG #76758 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1325), C6H8O(1809); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C5H5O3(1620) <=> O2(16) + C5H6O3(1629) # Reaction 1523 - rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1.95} - note: |- - Reaction index: Chemkin #1524; RMG #76762 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1620), C5H6O3(1629); - From training reaction 244 used for Orad_O_H;OOC - Exact match found for rate rule [Orad_O_H;OOC] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -8.2 to -8.2 kJ/mol. -- equation: hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1809) # Reaction 1524 - rate-constant: {A: 0.05689542, b: 4.126, Ea: 21.217} - note: |- - Reaction index: Chemkin #1525; RMG #76773 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1809); - Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C6H7O(1325) <=> O2(16) + C6H8O(1809) # Reaction 1525 - rate-constant: {A: 3.062323, b: 3.295, Ea: 9.354} - note: |- - Reaction index: Chemkin #1526; RMG #76774 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1325), C6H8O(1809); - Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C2H5(127) + C6H7O(1786) <=> C2H4(103) + C6H8O(1809) # Reaction 1526 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.227} - note: |- - Reaction index: Chemkin #1527; RMG #76849 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H8O(1809); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + C6H7O(1325) <=> C2H4(103) + C6H8O(1809) # Reaction 1527 - rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.0} - note: |- - Reaction index: Chemkin #1528; RMG #76850 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C6H8O(1809) <=> H_rad(19) + C6H7O(1786) # Reaction 1528 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.23, 0.457, -0.2106, 4.852e-03] - - [25.49, 0.6113, -0.05951, -0.01708] - - [-0.264, 0.2241, 0.01358, -0.01177] - - [-0.1524, 0.07309, 0.02853, -3.039e-03] - - [-0.08376, 0.03375, 0.02053, 9.684e-05] - - [-0.05175, 0.02474, 0.01094, -1.99e-04] - note: |- - Reaction index: Chemkin #1529; RMG #76858 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1786); -- equation: C6H8O(1809) <=> H_rad(19) + C6H7O(1325) # Reaction 1529 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.76, 1.206, -0.2634, -0.0157] - - [31.48, 0.3931, 0.06822, -0.0342] - - [-0.1283, 0.1377, 0.03174, -8.042e-03] - - [-0.04971, 0.01106, 0.02211, 1.729e-03] - - [-0.03229, 6.261e-03, 6.255e-03, 2.654e-03] - - [-0.03658, 0.01924, 5.449e-04, -6.655e-04] - note: |- - Reaction index: Chemkin #1530; RMG #76859 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1325); -- equation: C6H8O(1809) <=> C6H8O(7508) # Reaction 1530 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.28, 2.253, 0.0902, -0.02098] - - [26.7, 1.773, -0.4275, -0.09639] - - [-1.605, -0.3853, 0.2056, 0.1133] - - [-0.5763, 0.07307, 0.05832, -0.0691] - - [-0.1494, 0.02172, -0.06354, 7.295e-03] - - [-0.06466, 7.983e-03, 5.111e-03, 0.01787] - note: |- - Reaction index: Chemkin #1531; RMG #76923 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), C6H8O(7508); -- equation: C6H8O(1809) <=> R1_44(40) + C5H5O(1347) # Reaction 1531 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.64, 1.54, -0.2109, -0.04545] - - [34.23, 0.09985, 0.03054, -6.208e-03] - - [-0.07248, 0.1392, 0.04642, -3.123e-03] - - [-0.01097, 0.01133, 5.095e-03, 2.213e-04] - - [-0.02716, 5.728e-03, 5.032e-03, 1.232e-03] - - [-0.02888, 6.042e-03, 3.444e-03, 1.451e-03] - note: |- - Reaction index: Chemkin #1532; RMG #76924 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), C5H5O(1347); -- equation: C6H8O(1809) <=> H_rad(19) + C6H7O(1777) # Reaction 1532 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.93, 0.4956, -0.3659, -0.03917] - - [28.09, 0.6674, 4.934e-03, -0.01209] - - [-0.3869, 0.08283, 0.02355, -8.314e-03] - - [-0.2353, -0.03143, 0.01926, 3.401e-03] - - [-0.1557, -0.01271, 6.041e-03, 5.522e-03] - - [-0.1071, 9.253e-03, 8.487e-04, 1.93e-03] - note: |- - Reaction index: Chemkin #1533; RMG #77250 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), H_rad(19); C6H8O(1809), C6H7O(1777); -- equation: C6H8O(5930) <=> C6H8O(1809) # Reaction 1533 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.409, 0.05702, -0.1965, -0.04434] - - [10.9, 0.6049, -0.02887, 0.03133] - - [-0.264, 0.2363, -0.06265, -4.439e-03] - - [-0.1751, 0.1143, -1.236e-03, -7.59e-03] - - [-0.08842, 0.04342, 0.02027, 4.747e-04] - - [-0.04717, 0.0116, 0.01125, 2.968e-03] - note: |- - Reaction index: Chemkin #1534; RMG #79226 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(1809); -- equation: C6H8O(1955) + 2BF_radical_2(6) <=> C6H7O(1786) + 2BF(1) # Reaction 1534 - rate-constant: {A: 1.138786e-03, b: 4.34, Ea: 2.038} - note: |- - Reaction index: Chemkin #1535; RMG #11221 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_2(6), 2BF(1); - Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1955) + 2BF_radical_1(4) <=> C6H7O(1786) + 2BF(1) # Reaction 1535 - rate-constant: {A: 1.138786e-03, b: 4.34, Ea: 2.038} - note: |- - Reaction index: Chemkin #1536; RMG #11222 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_1(4), 2BF(1); - Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1955) + 2BF_radical_3(8) <=> C6H7O(1786) + 2BF(1) # Reaction 1536 - rate-constant: {A: 2.542078e-03, b: 4.34, Ea: 10.278} - note: |- - Reaction index: Chemkin #1537; RMG #11223 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_3(8), 2BF(1); - Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1955) + 2BF_radical_0(2) <=> C6H7O(1786) + 2BF(1) # Reaction 1537 - rate-constant: {A: 7.606867e-04, b: 4.33, Ea: 3.087} - note: |- - Reaction index: Chemkin #1538; RMG #11224 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); 2BF_radical_0(2), 2BF(1); - Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1955) + C8H11O(10) <=> C6H7O(1786) + 2BF(1) # Reaction 1538 - rate-constant: {A: 4.837004e-03, b: 4.34, Ea: 6.2} - note: |- - Reaction index: Chemkin #1539; RMG #11225 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(10), 2BF(1); - Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1955) + C8H11O(12) <=> C6H7O(1786) + 2BF(1) # Reaction 1539 - rate-constant: {A: 4.837004e-03, b: 4.34, Ea: 6.2} - note: |- - Reaction index: Chemkin #1540; RMG #11226 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(12), 2BF(1); - Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] - Euclidian distance = 1.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C6H8O(1955) + C8H11O(14) <=> C6H7O(1786) + 2BF(1) # Reaction 1540 - rate-constant: {A: 3.898297e-03, b: 4.34, Ea: -0.94} - note: |- - Reaction index: Chemkin #1541; RMG #11227 - Template reaction: H_Abstraction - Flux pairs: C6H8O(1955), C6H7O(1786); C8H11O(14), 2BF(1); - Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] - Euclidian distance = 1.4142135623730951 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(1955) # Reaction 1541 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.87, 0.1441, -0.1935, -0.02638] - - [0.1148, 0.4405, -0.07087, 0.01166] - - [-0.1803, 0.1568, -0.04225, -0.01512] - - [-0.27, 0.07702, -4.987e-03, -3.024e-03] - - [-0.1955, 0.04461, 7.033e-04, 3.637e-03] - - [-0.08907, 0.02199, 9.482e-04, 1.68e-03] - note: |- - Reaction index: Chemkin #1542; RMG #43504 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(1955); C5H5O(1326), C6H8O(1955); -- equation: C6H8O(4572) <=> C6H8O(1955) # Reaction 1542 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.365, 2.973, -0.4825, -0.1126] - - [9.936, 0.3622, 0.1166, -0.01355] - - [-3.018, 0.2086, 0.09417, 0.01785] - - [-0.7835, -0.1966, -0.07088, 4.121e-05] - - [-0.3598, -0.06948, -0.02816, -2.806e-03] - - [-0.1468, 0.07641, 0.02873, 3.818e-04] - note: |- - Reaction index: Chemkin #1543; RMG #76477 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(1955); -- equation: C6H8O(5069) <=> C6H8O(1955) # Reaction 1543 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.6, 2.923, -0.5037, -0.1153] - - [14.77, 0.3095, 0.09442, -0.01605] - - [-2.549, 0.205, 0.09326, 0.01842] - - [-0.6734, -0.191, -0.06724, 1.164e-03] - - [-0.4077, -0.06641, -0.02496, -1.284e-03] - - [-0.2066, 0.08187, 0.03182, 1.301e-03] - note: |- - Reaction index: Chemkin #1544; RMG #76507 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(1955); -- equation: C6H8O(4568) <=> C6H8O(1955) # Reaction 1544 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.3, 2.924, -0.5032, -0.1153] - - [14.46, 0.3107, 0.09491, -0.016] - - [-2.538, 0.2051, 0.09328, 0.01841] - - [-0.6947, -0.1911, -0.06732, 1.136e-03] - - [-0.4121, -0.06648, -0.02503, -1.322e-03] - - [-0.2008, 0.08176, 0.03175, 1.277e-03] - note: |- - Reaction index: Chemkin #1545; RMG #76537 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(1955); -- equation: C6H8O(1955) <=> C6H8O(3458) # Reaction 1545 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.08, -1.093, -0.1888, -0.07817] - - [17.55, 1.132, -0.02233, 0.03844] - - [-0.04991, 0.4247, -0.07919, -6.82e-03] - - [-0.5008, 0.2201, 0.01957, -0.02571] - - [-0.3163, 0.07544, 0.0486, -1.605e-03] - - [-0.1227, 7.182e-03, 0.01862, 0.01125] - note: |- - Reaction index: Chemkin #1546; RMG #78121 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), C6H8O(3458); -- equation: C6H8O(5080) <=> C6H8O(1955) # Reaction 1546 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.16, 2.854, -0.5458, -0.1339] - - [15.03, 0.2498, 0.06249, -0.02625] - - [-2.616, 0.1607, 0.06852, 9.399e-03] - - [-0.6877, -0.2096, -0.07747, -2.486e-03] - - [-0.4077, -0.06536, -0.02394, -7.065e-04] - - [-0.2149, 0.09113, 0.03707, 3.112e-03] - note: |- - Reaction index: Chemkin #1547; RMG #76597 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(1955); -- equation: C6H8O(1955) <=> C6H8O(4569) # Reaction 1547 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.08, -1.278, 0.212, -0.01706] - - [19.69, 1.838, -0.03425, 3.189e-03] - - [-0.9087, -0.3538, -0.2246, 0.07224] - - [-0.9117, 0.01558, 0.1306, 0.0568] - - [-0.3729, 0.04431, -0.08367, -0.06654] - - [-0.138, -0.03735, -0.092, -2.755e-03] - note: |- - Reaction index: Chemkin #1548; RMG #78123 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), C6H8O(4569); -- equation: C6H8O(3457) <=> C6H8O(1955) # Reaction 1548 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.9, 3.03, -0.444, -0.09412] - - [22.25, 0.2146, 0.04953, -0.02831] - - [-2.405, 0.135, 0.08232, 0.03065] - - [-0.6761, -0.0196, 0.01412, 0.01728] - - [-0.3461, -0.03303, -0.02225, -9.143e-03] - - [-0.1865, -0.0114, -2.303e-03, 2.797e-03] - note: |- - Reaction index: Chemkin #1549; RMG #76656 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(1955); -- equation: C6H8O(1955) <=> C6H8O(1809) # Reaction 1549 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.993, 0.8985, -0.1747, 2.566e-03] - - [2.822, 0.893, -0.02904, -0.0489] - - [-0.2618, 0.1916, 0.06446, -7.648e-03] - - [-0.09406, 0.01706, 0.02372, 0.01225] - - [-0.06528, 0.01938, 1.055e-03, 6.323e-03] - - [-0.05161, 0.02056, -1.86e-04, 1.879e-03] - note: |- - Reaction index: Chemkin #1550; RMG #78022 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), C6H8O(1809); -- equation: C6H8O(4572) <=> H_rad(19) + C6H7O(1777) # Reaction 1550 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.44, 1.197, -0.3831, -0.09468] - - [11.69, 0.501, 0.1837, 7.728e-04] - - [-2.918, 0.1449, 0.07001, 0.01573] - - [-1.077, -0.2033, -0.07675, -1.962e-03] - - [-0.4545, -0.04155, -0.02343, -6.819e-03] - - [-0.08546, 0.05763, 0.02117, -4.066e-04] - note: |- - Reaction index: Chemkin #1551; RMG #77810 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), H_rad(19); C6H8O(4572), C6H7O(1777); -- equation: C6H8O(5069) <=> H_rad(19) + C6H7O(1777) # Reaction 1551 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.78, 1.166, -0.398, -0.0983] - - [16.39, 0.4863, 0.1749, -2.472e-03] - - [-2.481, 0.1572, 0.07444, 0.01579] - - [-0.9456, -0.204, -0.07656, -1.623e-03] - - [-0.4721, -0.04839, -0.02542, -6.379e-03] - - [-0.1245, 0.05853, 0.02129, -5.423e-04] - note: |- - Reaction index: Chemkin #1552; RMG #77837 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), H_rad(19); C6H8O(5069), C6H7O(1777); -- equation: C6H8O(4568) <=> H_rad(19) + C6H7O(1777) # Reaction 1552 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.49, 1.166, -0.3977, -0.09823] - - [16.09, 0.4866, 0.1751, -2.408e-03] - - [-2.469, 0.1569, 0.07434, 0.01578] - - [-0.9674, -0.204, -0.07657, -1.63e-03] - - [-0.4773, -0.04824, -0.02538, -6.389e-03] - - [-0.1192, 0.05851, 0.02128, -5.4e-04] - note: |- - Reaction index: Chemkin #1553; RMG #77864 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), H_rad(19); C6H8O(4568), C6H7O(1777); -- equation: C6H8O(3458) <=> H_rad(19) + C6H7O(1777) # Reaction 1553 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.07, 1.134, -0.413, -0.1017] - - [25.49, 0.4674, 0.1646, -5.7e-03] - - [-2.733, 0.1669, 0.07784, 0.01578] - - [-0.812, -0.2039, -0.076, -1.236e-03] - - [-0.2664, -0.05398, -0.02683, -5.845e-03] - - [-0.01908, 0.05979, 0.02165, -5.855e-04] - note: |- - Reaction index: Chemkin #1554; RMG #77891 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), H_rad(19); C6H8O(3458), C6H7O(1777); -- equation: C6H8O(5080) <=> H_rad(19) + C6H7O(1777) # Reaction 1554 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.36, 1.114, -0.4308, -0.1142] - - [16.63, 0.4554, 0.1569, -9.387e-03] - - [-2.556, 0.1291, 0.05698, 7.993e-03] - - [-0.9617, -0.2177, -0.08485, -5.16e-03] - - [-0.4713, -0.05001, -0.02611, -6.434e-03] - - [-0.1323, 0.06227, 0.02356, 4.373e-04] - note: |- - Reaction index: Chemkin #1555; RMG #77918 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), H_rad(19); C6H8O(5080), C6H7O(1777); -- equation: C6H8O(4569) <=> H_rad(19) + C6H7O(1777) # Reaction 1555 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-34.84, 1.119, -0.4188, -0.1019] - - [28.26, 0.4422, 0.1538, -7.213e-03] - - [-3.497, 0.1356, 0.06159, 0.01095] - - [-1.089, -0.254, -0.1033, -0.01061] - - [-0.2528, -0.11, -0.05815, -0.0172] - - [0.09471, 0.02937, 3.69e-03, -7.753e-03] - note: |- - Reaction index: Chemkin #1556; RMG #77945 - PDep reaction: PDepNetwork #419 - Flux pairs: C6H8O(4569), H_rad(19); C6H8O(4569), C6H7O(1777); -- equation: C6H8O(3457) <=> H_rad(19) + C6H7O(1777) # Reaction 1556 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.39, 1.239, -0.3545, -0.08051] - - [23.73, 0.4395, 0.1481, -0.01227] - - [-1.944, 0.1529, 0.08281, 0.02583] - - [-0.5963, -0.06834, -0.01198, 0.01167] - - [-0.3505, -0.04159, -0.02847, -0.01135] - - [-0.1928, -9.858e-03, -4.588e-03, -1.21e-04] - note: |- - Reaction index: Chemkin #1557; RMG #77972 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), H_rad(19); C6H8O(3457), C6H7O(1777); -- equation: C6H8O(1955) <=> H_rad(19) + C6H7O(1786) # Reaction 1557 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.23, 1.133, 0.01417, -2.609e-03] - - [22.62, 0.3033, -0.115, 0.03165] - - [-0.3769, 0.2733, -0.0171, -0.04075] - - [-0.3464, 0.1326, 0.04024, -0.01539] - - [-0.229, 0.02547, 0.02382, 4.427e-03] - - [-0.1094, -0.01383, 4.105e-04, 5.57e-03] - note: |- - Reaction index: Chemkin #1558; RMG #77999 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1786); -- equation: C6H8O(1955) <=> H_rad(19) + C6H7O(1777) # Reaction 1558 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.76, 1.319, -0.06146, -0.01981] - - [25.28, 0.4119, -0.04984, 0.02163] - - [-0.3819, 0.1871, 0.02333, -0.03116] - - [-0.3269, 0.04063, 0.04199, -4.173e-03] - - [-0.2275, -0.01506, 0.01231, 0.01093] - - [-0.1219, -0.01869, -5.871e-03, 6.316e-03] - note: |- - Reaction index: Chemkin #1559; RMG #78000 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1777); -- equation: C2H4(103) + C6H8O(1809) <=> C2H5(127) + C6H7O(1325) # Reaction 1559 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.91, -0.4227, -0.2075, -0.05039] - - [23.77, 0.3403, 0.1476, 0.01869] - - [9.039e-03, 0.08835, 0.05503, 0.02198] - - [-0.1299, 7.49e-03, 0.01021, 8.743e-03] - - [-0.06878, -0.01148, -4.504e-03, 5.344e-04] - - [-0.01728, -9.446e-03, -5.42e-03, -1.792e-03] - note: |- - Reaction index: Chemkin #1560; RMG #78078 - PDep reaction: PDepNetwork #943 - Flux pairs: C6H8O(1809), C6H7O(1325); C2H4(103), C2H5(127); -- equation: C6H8O(1955) <=> C6H8O(7508) # Reaction 1560 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.77, 2.225, -0.05864, -0.08079] - - [24.36, 1.696, -0.2777, -0.045] - - [-2.328, -0.5341, 0.3703, 0.1004] - - [-1.014, 0.1084, 0.02629, -0.07095] - - [-0.2999, -0.1053, -0.1042, 0.05169] - - [-0.1511, -0.06125, 0.05661, 1.435e-03] - note: |- - Reaction index: Chemkin #1561; RMG #78124 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), C6H8O(7508); -- equation: C6H8O(1955) <=> H_rad(19) + C6H7O(1325) # Reaction 1561 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.91, 0.945, -0.3601, -0.04411] - - [28.65, 0.7169, 0.1374, -0.04356] - - [-0.7698, 0.1564, 0.08355, 0.02213] - - [-0.4645, -0.04523, 0.0147, 0.01305] - - [-0.2832, -0.02257, -8.184e-03, 3.058e-03] - - [-0.1345, 0.01088, -3.907e-03, -1.686e-03] - note: |- - Reaction index: Chemkin #1562; RMG #78126 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), H_rad(19); C6H8O(1955), C6H7O(1325); -- equation: C6H8O(1955) <=> R1_44(40) + C5H5O(1347) # Reaction 1562 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-32.28, 1.519, -0.244, -0.07077] - - [30.36, 0.2114, 0.08871, 9.248e-03] - - [-2.523, 0.2615, 0.1173, 0.02251] - - [-1.14, -0.07, -0.01368, 0.01318] - - [-0.415, -0.0524, -0.01898, -3.87e-05] - - [-0.1247, 0.01296, -1.306e-03, -5.821e-03] - note: |- - Reaction index: Chemkin #1563; RMG #78127 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), R1_44(40); C6H8O(1955), C5H5O(1347); -- equation: hydroperoxyl(17) + C6H7O(1786) <=> O2(16) + C6H8O(1955) # Reaction 1563 - rate-constant: {A: 5.257006e-03, b: 4.406, Ea: 19.662} - note: |- - Reaction index: Chemkin #1564; RMG #78426 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1786), C6H8O(1955); - Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: hydroperoxyl(17) + C6H7O(1777) <=> O2(16) + C6H8O(1955) # Reaction 1564 - rate-constant: {A: 2.288943, b: 3.622, Ea: 19.032} - note: |- - Reaction index: Chemkin #1565; RMG #78427 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C6H7O(1777), C6H8O(1955); - Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C5H5O3(1665) <=> O2(16) + C5H5O(1326) # Reaction 1565 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.774, 0.4944, -0.1703, 3.209e-03] - - [2.646, 0.7073, -0.1007, -0.011] - - [-0.1161, 0.2503, 5.123e-03, -0.03514] - - [-0.08659, 0.09805, 0.03008, -0.01434] - - [-0.05993, 0.05081, 0.01878, -3.252e-03] - - [-0.0329, 0.0193, 0.01058, 7.434e-06] - note: |- - Reaction index: Chemkin #1566; RMG #78607 - PDep reaction: PDepNetwork #957 - Flux pairs: C5H5O3(1665), O2(16); C5H5O3(1665), C5H5O(1326); -- equation: C5H5O3(1665) <=> C5H5O3(1621) # Reaction 1566 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.882, 2.328, -0.1432, -5.798e-03] - - [1.775, 0.6187, -0.08525, 7.021e-03] - - [-0.1847, 0.3007, -0.03375, -0.02528] - - [-0.04199, 0.1563, 1.645e-03, -0.01656] - - [-0.06668, 0.07866, 0.01098, -7.023e-03] - - [-0.06801, 0.02795, 0.01185, -2.558e-03] - note: |- - Reaction index: Chemkin #1567; RMG #78521 - PDep reaction: PDepNetwork #957 - Flux pairs: C5H5O3(1665), C5H5O3(1621); -- equation: C5H5O3(1665) <=> C5H5O3(1619) # Reaction 1567 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.23, 3.96, -0.02774, -0.01526] - - [23.68, -7.3e-03, -4.923e-03, -2.597e-03] - - [-1.549, 3.256e-03, 2.219e-03, 1.196e-03] - - [-0.5256, 9.827e-03, 6.645e-03, 3.524e-03] - - [-0.4136, 8.934e-03, 6.03e-03, 3.187e-03] - - [-0.2159, 2.433e-03, 1.627e-03, 8.441e-04] - note: |- - Reaction index: Chemkin #1568; RMG #78605 - PDep reaction: PDepNetwork #957 - Flux pairs: C5H5O3(1665), C5H5O3(1619); -- equation: C5H5O3(1620) <=> C5H5O3(1665) # Reaction 1568 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.77, 3.957, -0.02853, -0.01488] - - [23.91, -0.02409, -0.01544, -7.354e-03] - - [-1.46, 5.535e-03, 3.803e-03, 2.074e-03] - - [-0.3711, 0.01647, 0.01053, 4.981e-03] - - [-0.2675, 0.01372, 8.553e-03, 3.825e-03] - - [-0.07771, 4.887e-03, 2.896e-03, 1.143e-03] - note: |- - Reaction index: Chemkin #1569; RMG #10490 - PDep reaction: PDepNetwork #95 - Flux pairs: C5H5O3(1620), C5H5O3(1665); -- equation: C5H5O3(1765) <=> C5H5O3(1665) # Reaction 1569 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.05, 3.945, -0.0374, -0.0204] - - [25.94, -0.0151, -0.01013, -5.286e-03] - - [-1.466, 7.668e-03, 5.181e-03, 2.744e-03] - - [-0.5299, 0.01669, 0.01117, 5.815e-03] - - [-0.4209, 0.0134, 8.952e-03, 4.634e-03] - - [-0.1886, 3.049e-03, 2.01e-03, 1.013e-03] - note: |- - Reaction index: Chemkin #1570; RMG #33330 - PDep reaction: PDepNetwork #375 - Flux pairs: C5H5O3(1765), C5H5O3(1665); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1665) # Reaction 1570 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.643, -4.992e-03, -3.454e-03, -1.919e-03] - - [15.09, 6.999e-04, 4.835e-04, 2.679e-04] - - [0.0886, 3.748e-03, 2.581e-03, 1.42e-03] - - [0.0963, -9.397e-04, -6.421e-04, -3.484e-04] - - [-3.875e-04, -1.295e-03, -8.869e-04, -4.827e-04] - - [-0.01841, -5.66e-05, -4.69e-05, -3.389e-05] - note: |- - Reaction index: Chemkin #1571; RMG #48489 - PDep reaction: PDepNetwork #58 - Flux pairs: C5H5O(1326), C5H5O3(1665); hydroperoxyl(17), H_rad(19); -- equation: C7H8O(1423) <=> CO(108) + C6H8(6849) # Reaction 1571 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.56, 0.1858, -0.2293, -0.03676] - - [19.19, 0.5656, -0.05705, 0.01787] - - [-0.3504, 0.1893, -0.03168, -0.02276] - - [-0.2281, 0.1041, 0.01096, -8.999e-03] - - [-0.1343, 0.06817, 9.813e-03, 6.117e-04] - - [-0.07924, 0.03577, 3.573e-03, 5.844e-04] - note: |- - Reaction index: Chemkin #1572; RMG #38285 - PDep reaction: PDepNetwork #279 - Flux pairs: C7H8O(1423), CO(108); C7H8O(1423), C6H8(6849); -- equation: C7H8O(4796) <=> CO(108) + C6H8(6849) # Reaction 1572 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.59, -0.4522, -0.07093, -0.01807] - - [21.05, 0.9076, -0.2358, 0.03906] - - [0.07989, 0.531, -0.01686, -0.05945] - - [-0.1845, 0.1916, 0.07471, -7.577e-03] - - [-0.1641, 5.802e-04, 0.03812, 0.01447] - - [-0.1069, -0.04367, -6.035e-03, 6.508e-03] - note: |- - Reaction index: Chemkin #1573; RMG #55003 - PDep reaction: PDepNetwork #468 - Flux pairs: C7H8O(4796), CO(108); C7H8O(4796), C6H8(6849); -- equation: C6H8(6849) <=> cC6H8-13(1049) # Reaction 1573 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.347, 1.674, -0.2588, -0.05304] - - [-0.6884, 0.446, 0.02867, 0.02159] - - [-0.4075, 0.2291, -0.01299, 0.01571] - - [-0.2411, 0.1289, -0.01025, 2.744e-03] - - [-0.1159, 0.0573, -4.675e-03, -3.612e-03] - - [-0.03858, 0.01708, -1.506e-03, -5.419e-03] - note: |- - Reaction index: Chemkin #1574; RMG #78709 - PDep reaction: PDepNetwork #958 - Flux pairs: C6H8(6849), cC6H8-13(1049); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(8620) # Reaction 1574 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.447, 0.2109, -0.2105, -0.02903] - - [0.931, 0.5353, -0.08492, 6.249e-03] - - [-0.1338, 0.1906, -0.0381, -0.01643] - - [-0.3367, 0.07208, 2.64e-03, -1.757e-03] - - [-0.1665, 0.02698, 6.75e-03, 4.217e-03] - - [-0.03386, 6.335e-03, 5.136e-03, 1.345e-03] - note: |- - Reaction index: Chemkin #1575; RMG #48400 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(8620); C5H5O(1326), C6H8O(8620); -- equation: C6H8O(8620) <=> C6H8O(1809) # Reaction 1575 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.961, 1.827, -0.2081, -0.05534] - - [0.3713, 0.4622, 0.03696, 0.02512] - - [-0.4208, 0.17, -0.04508, 9.557e-03] - - [-0.2418, 0.1219, -0.02023, -9.308e-04] - - [-0.1041, 0.07601, 3.103e-03, 6.552e-05] - - [-0.02813, 0.03085, 6.534e-03, 5.673e-04] - note: |- - Reaction index: Chemkin #1576; RMG #80370 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(1809); -- equation: C6H8O(4572) <=> C6H8O(8620) # Reaction 1576 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.99, 3.017, -0.4638, -0.1099] - - [10.29, 0.4056, 0.1355, -0.011] - - [-3.158, 0.2093, 0.09431, 0.01755] - - [-0.926, -0.2015, -0.07374, -6.723e-04] - - [-0.3419, -0.07139, -0.03031, -3.819e-03] - - [-0.07339, 0.07128, 0.02622, -1.351e-04] - note: |- - Reaction index: Chemkin #1577; RMG #77812 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(8620); -- equation: C6H8O(8620) <=> C6H8O(5069) # Reaction 1577 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.21, 2.97, -0.4837, -0.1127] - - [14.69, 0.36, 0.1157, -0.01359] - - [-2.692, 0.2092, 0.09443, 0.01792] - - [-0.8111, -0.1962, -0.07068, 7.48e-05] - - [-0.3808, -0.06949, -0.02807, -2.748e-03] - - [-0.1266, 0.07676, 0.0289, 4.157e-04] - note: |- - Reaction index: Chemkin #1578; RMG #80374 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(5069); -- equation: C6H8O(4568) <=> C6H8O(8620) # Reaction 1578 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.95, 2.971, -0.4832, -0.1126] - - [14.78, 0.361, 0.1162, -0.01354] - - [-2.688, 0.2092, 0.09443, 0.01791] - - [-0.8324, -0.1963, -0.07075, 5.599e-05] - - [-0.3862, -0.06954, -0.02813, -2.775e-03] - - [-0.1222, 0.07664, 0.02884, 4.003e-04] - note: |- - Reaction index: Chemkin #1579; RMG #77866 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(8620); -- equation: C6H8O(8620) <=> C6H8O(3458) # Reaction 1579 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.72, 2.922, -0.5043, -0.1154] - - [14.23, 0.3078, 0.09368, -0.01614] - - [-2.894, 0.2047, 0.09316, 0.01843] - - [-0.6676, -0.1908, -0.06714, 1.206e-03] - - [-0.1928, -0.06631, -0.02485, -1.228e-03] - - [-0.03728, 0.082, 0.0319, 1.336e-03] - note: |- - Reaction index: Chemkin #1580; RMG #80375 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(3458); -- equation: C6H8O(8620) <=> C6H8O(5080) # Reaction 1580 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.44, 2.905, -0.5238, -0.1306] - - [14.77, 0.3066, 0.08699, -0.02293] - - [-2.799, 0.1685, 0.07136, 9.233e-03] - - [-0.8158, -0.2139, -0.08062, -3.64e-03] - - [-0.3671, -0.06922, -0.02765, -2.451e-03] - - [-0.1289, 0.08471, 0.03335, 1.932e-03] - note: |- - Reaction index: Chemkin #1581; RMG #80376 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(5080); -- equation: C6H8O(8620) <=> C6H8O(4569) # Reaction 1581 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.86, 2.872, -0.5169, -0.112] - - [12.83, 0.2128, 0.06585, -0.01261] - - [-3.732, 0.1133, 0.05868, 0.01548] - - [-0.9088, -0.2765, -0.1077, -8.685e-03] - - [-0.1183, -0.1341, -0.0634, -0.01521] - - [0.1009, 0.05669, 0.01303, -8.491e-03] - note: |- - Reaction index: Chemkin #1582; RMG #80377 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(4569); -- equation: C6H8O(8620) <=> C6H8O(3457) # Reaction 1582 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.41, 3.196, -0.3719, -0.08242] - - [14.84, 0.4053, 0.1348, -0.0115] - - [-2.932, 0.1165, 0.07665, 0.03451] - - [-0.7406, -0.07673, -0.01256, 0.01351] - - [-0.246, -0.01726, -0.02136, -0.01399] - - [-0.1061, 0.02352, 9.85e-03, 1.764e-03] - note: |- - Reaction index: Chemkin #1583; RMG #80371 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(3457); -- equation: C6H8O(8620) <=> C6H8O(1955) # Reaction 1583 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.963, 3.259, -0.01498, -0.08598] - - [0.2372, -0.1287, 0.1566, 0.05939] - - [-0.315, 0.03058, -0.06883, 0.04649] - - [-0.2816, 0.1489, -0.05612, 4.87e-03] - - [-0.1824, 0.102, -5.877e-03, -8.543e-03] - - [-0.06346, 0.02689, 0.01089, -4.621e-03] - note: |- - Reaction index: Chemkin #1584; RMG #80102 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(1955); -- equation: C6H8O(6376) <=> C6H8O(5930) # Reaction 1584 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.071, 1.46, 0.02626, -0.05525] - - [2.941, 0.2263, -0.05188, 0.08708] - - [-0.1481, 0.2737, -0.1048, -0.01314] - - [-0.2188, 0.1384, 0.01433, -0.03511] - - [-0.0975, 0.02795, 0.03325, -2.008e-03] - - [-0.04475, -1.382e-03, 2.316e-03, 8.854e-03] - note: |- - Reaction index: Chemkin #1585; RMG #80113 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(5930); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(6376) # Reaction 1585 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.71, 0.2499, -0.2198, -0.03111] - - [0.2735, 0.588, -0.08996, 2.439e-03] - - [-0.2644, 0.2048, -0.03254, -0.01687] - - [-0.2753, 0.06381, 8.577e-03, -5.48e-04] - - [-0.1454, 0.01348, 0.01052, 4.695e-03] - - [-0.05513, -3.179e-03, 7.046e-03, 1.242e-03] - note: |- - Reaction index: Chemkin #1586; RMG #48359 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(6376); C5H5O(1326), C6H8O(6376); -- equation: C6H8O(6376) <=> C6H8O(1809) # Reaction 1586 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.584, 1.944, -0.2048, -0.05003] - - [-0.6288, 0.5727, 0.01028, 0.02928] - - [-0.3999, 0.2117, -0.0629, 3.313e-03] - - [-0.2123, 0.1276, -0.01517, -5.711e-03] - - [-0.102, 0.06203, 0.01362, -6.43e-04] - - [-0.0517, 0.01735, 0.01177, 1.533e-03] - note: |- - Reaction index: Chemkin #1587; RMG #80774 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(1809); -- equation: C6H8O(4572) <=> C6H8O(6376) # Reaction 1587 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.27, 3.041, -0.4531, -0.1081] - - [9.339, 0.4285, 0.1457, -9.331e-03] - - [-3.387, 0.2082, 0.09397, 0.01747] - - [-0.9014, -0.204, -0.07516, -9.952e-04] - - [-0.3269, -0.07156, -0.03106, -4.301e-03] - - [-0.08548, 0.06866, 0.02502, -3.277e-04] - note: |- - Reaction index: Chemkin #1588; RMG #77815 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(6376); -- equation: C6H8O(6376) <=> C6H8O(5069) # Reaction 1588 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.49, 2.997, -0.4721, -0.111] - - [12.26, 0.3875, 0.1276, -0.01204] - - [-2.93, 0.2103, 0.09477, 0.01774] - - [-0.7888, -0.1992, -0.07249, -3.995e-04] - - [-0.3705, -0.07098, -0.02957, -3.417e-03] - - [-0.1422, 0.07355, 0.02728, 5.382e-05] - note: |- - Reaction index: Chemkin #1589; RMG #80778 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(5069); -- equation: C6H8O(6376) <=> C6H8O(4568) # Reaction 1589 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.53, 2.998, -0.4717, -0.111] - - [12.35, 0.3885, 0.128, -0.01199] - - [-2.926, 0.2103, 0.09476, 0.01773] - - [-0.8102, -0.1994, -0.07256, -4.139e-04] - - [-0.376, -0.07101, -0.02961, -3.438e-03] - - [-0.1379, 0.07343, 0.02723, 4.3e-05] - note: |- - Reaction index: Chemkin #1590; RMG #80776 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(4568); -- equation: C6H8O(6376) <=> C6H8O(3458) # Reaction 1590 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.02, 2.951, -0.4921, -0.1138] - - [11.78, 0.3392, 0.1069, -0.01463] - - [-3.138, 0.2078, 0.09407, 0.01812] - - [-0.6426, -0.1939, -0.06924, 4.914e-04] - - [-0.1777, -0.0682, -0.02682, -2.184e-03] - - [-0.04982, 0.07904, 0.03013, 7.462e-04] - note: |- - Reaction index: Chemkin #1591; RMG #80779 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(3458); -- equation: C6H8O(6376) <=> C6H8O(5080) # Reaction 1591 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.72, 2.934, -0.5111, -0.1287] - - [12.33, 0.3379, 0.1007, -0.02092] - - [-3.039, 0.1718, 0.07266, 9.224e-03] - - [-0.7938, -0.2163, -0.08223, -4.123e-03] - - [-0.3568, -0.07111, -0.02941, -3.233e-03] - - [-0.1445, 0.08077, 0.03132, 1.436e-03] - note: |- - Reaction index: Chemkin #1592; RMG #80780 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(5080); -- equation: C6H8O(6376) <=> C6H8O(4569) # Reaction 1592 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.16, 2.908, -0.5036, -0.1114] - - [10.38, 0.2573, 0.0817, -0.01251] - - [-3.982, 0.1263, 0.06233, 0.01479] - - [-0.8941, -0.2754, -0.1079, -8.865e-03] - - [-0.1127, -0.1369, -0.06473, -0.01513] - - [0.08495, 0.05067, 0.01088, -8.262e-03] - note: |- - Reaction index: Chemkin #1593; RMG #80781 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(4569); -- equation: C6H8O(6376) <=> C6H8O(3457) # Reaction 1593 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.727, 3.212, -0.3647, -0.08106] - - [12.37, 0.4258, 0.1442, -9.75e-03] - - [-3.149, 0.1241, 0.07942, 0.03444] - - [-0.6888, -0.07606, -0.01277, 0.01317] - - [-0.2244, -0.01761, -0.02168, -0.01411] - - [-0.1252, 0.0224, 9.24e-03, 1.586e-03] - note: |- - Reaction index: Chemkin #1594; RMG #80775 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(3457); -- equation: C6H8O(6376) <=> C6H8O(1955) # Reaction 1594 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.528, 3.291, 1.92e-03, -0.07547] - - [-0.7316, -0.05841, 0.1145, 0.07723] - - [-0.2509, 0.1137, -0.1093, 0.03545] - - [-0.241, 0.1808, -0.05067, -0.0137] - - [-0.1777, 0.08745, 0.01289, -0.01444] - - [-0.08308, 7.41e-03, 0.01802, -1.127e-03] - note: |- - Reaction index: Chemkin #1595; RMG #80106 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(1955); -- equation: C6H8O(4572) <=> C6H8O(5930) # Reaction 1595 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.973, 1.195, -0.5027, -0.09519] - - [9.679, 0.6499, 0.07558, 2.834e-03] - - [-3.36, 0.2909, 0.07175, 0.01484] - - [-0.8898, -0.2151, -0.06512, -7.494e-03] - - [-0.3035, -0.1039, -0.02041, -5.782e-03] - - [-0.0729, 0.06056, 0.02056, 3.589e-03] - note: |- - Reaction index: Chemkin #1596; RMG #79158 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(5930); -- equation: C6H8O(5930) <=> C6H8O(1955) # Reaction 1596 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.55, 1.316, 0.03803, -0.06984] - - [10.89, 5.508e-03, 0.0352, 0.09352] - - [-0.1107, 0.1762, -0.1176, 0.01556] - - [-0.2069, 0.1748, -0.02724, -0.02366] - - [-0.1633, 0.06712, 0.02257, -0.01149] - - [-0.07741, 2.642e-03, 0.01442, 2.873e-03] - note: |- - Reaction index: Chemkin #1597; RMG #79225 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(1955); -- equation: C6H8O(3457) <=> C6H8O(5930) # Reaction 1597 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.58, 1.195, -0.454, -0.07905] - - [21.96, 0.4557, 0.03167, -0.0117] - - [-2.651, 0.2519, 0.06448, 0.03052] - - [-0.7059, 0.0147, 3.828e-03, 0.01099] - - [-0.2944, -0.02698, -0.02365, -0.0144] - - [-0.147, -0.01424, -3.317e-03, 4.087e-04] - note: |- - Reaction index: Chemkin #1598; RMG #79935 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(5930); -- equation: C6H8O(4568) <=> C6H8O(5930) # Reaction 1598 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.93, 1.122, -0.5125, -0.09765] - - [14.19, 0.562, 0.0717, 1.151e-03] - - [-2.879, 0.2709, 0.07794, 0.01609] - - [-0.7926, -0.2093, -0.06396, -6.554e-03] - - [-0.35, -0.0924, -0.02202, -5.475e-03] - - [-0.1239, 0.07261, 0.02183, 3.031e-03] - note: |- - Reaction index: Chemkin #1599; RMG #79667 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(5930); -- equation: C6H8O(5069) <=> C6H8O(5930) # Reaction 1599 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.22, 1.121, -0.5127, -0.09771] - - [14.5, 0.5601, 0.07159, 1.109e-03] - - [-2.89, 0.2705, 0.07808, 0.01612] - - [-0.7711, -0.2091, -0.06393, -6.532e-03] - - [-0.3453, -0.09216, -0.02204, -5.463e-03] - - [-0.1296, 0.07286, 0.02187, 3.023e-03] - note: |- - Reaction index: Chemkin #1600; RMG #79600 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(5930); -- equation: C6H8O(5930) <=> C6H8O(3458) # Reaction 1600 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.35, 1.04, -0.5223, -0.1004] - - [21.63, 0.4566, 0.06711, -1.011e-03] - - [-2.955, 0.2425, 0.08354, 0.01745] - - [-0.5976, -0.2041, -0.06206, -5.099e-03] - - [-0.1586, -0.08108, -0.02164, -4.687e-03] - - [-0.04092, 0.08145, 0.02525, 2.768e-03] - note: |- - Reaction index: Chemkin #1601; RMG #79231 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(3458); -- equation: C6H8O(5080) <=> C6H8O(5930) # Reaction 1601 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.78, 1.053, -0.5501, -0.1149] - - [14.75, 0.5031, 0.04732, -7.132e-03] - - [-2.954, 0.2272, 0.05747, 7.993e-03] - - [-0.7846, -0.2281, -0.07316, -0.01013] - - [-0.3457, -0.09256, -0.0219, -5.347e-03] - - [-0.1387, 0.08006, 0.0258, 4.286e-03] - note: |- - Reaction index: Chemkin #1602; RMG #79801 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(5930); -- equation: C6H8O(5930) <=> C6H8O(4569) # Reaction 1602 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.48, 0.9936, -0.5304, -0.09885] - - [20.24, 0.3656, 0.04933, -3.344e-04] - - [-3.789, 0.1473, 0.0601, 0.01314] - - [-0.8408, -0.3026, -0.09308, -0.01473] - - [-0.08735, -0.1651, -0.0545, -0.01706] - - [0.09741, 0.04519, 7.21e-03, -5.175e-03] - note: |- - Reaction index: Chemkin #1603; RMG #79233 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(4569); -- equation: C6H8O(5930) <=> C6H8O(7508) # Reaction 1603 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.47, 1.491, -0.3774, -0.0573] - - [23.05, 0.8095, 0.1038, 0.01628] - - [-2.823, 0.2921, 0.03652, 0.02954] - - [-0.833, -0.04256, -0.03258, 1.65e-03] - - [-0.3455, -0.02105, -0.01941, -0.0195] - - [-0.1305, 0.01061, 8.677e-03, 5.319e-04] - note: |- - Reaction index: Chemkin #1604; RMG #79234 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(7508); -- equation: C6H8O(8620) <=> C6H8O(5930) # Reaction 1604 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.466, 1.417, 0.03504, -0.0565] - - [4.535, 0.127, -0.02855, 0.08564] - - [-0.04007, 0.2573, -0.1108, 8.255e-04] - - [-0.2841, 0.1571, -2.463e-03, -0.0348] - - [-0.1189, 0.03946, 0.03393, -7.46e-03] - - [-0.01511, -4.06e-03, 9.373e-03, 7.428e-03] - note: |- - Reaction index: Chemkin #1605; RMG #80379 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(5930); -- equation: C6H8O(5930) <=> H_rad(19) + C6H7O(1786) # Reaction 1605 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.43, -0.2041, -0.1025, -1.13e-03] - - [21.35, 0.3661, -0.0563, -7.582e-04] - - [-0.1934, 0.2086, -0.01209, -0.01302] - - [-0.2253, 0.1039, 4.184e-03, 2.323e-03] - - [-0.1624, 0.04058, -2.347e-03, 1.87e-03] - - [-0.09437, 0.01102, -5.754e-03, -1.769e-03] - note: |- - Reaction index: Chemkin #1606; RMG #79236 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1786); -- equation: C6H8O(5930) <=> H_rad(19) + C6H7O(1777) # Reaction 1606 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.56, 0.01281, -0.1216, -0.01965] - - [23.87, 0.3925, -0.05138, 0.01775] - - [-0.3213, 0.2179, -0.03787, -4.723e-03] - - [-0.2849, 0.1004, -8.93e-03, -3.801e-03] - - [-0.19, 0.02773, 9.03e-04, -1.876e-03] - - [-0.1052, -1.633e-03, 1.287e-03, -1.633e-05] - note: |- - Reaction index: Chemkin #1607; RMG #79237 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1777); -- equation: C6H8O(5930) <=> H_rad(19) + C6H7O(1325) # Reaction 1607 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.23, -0.5338, -0.3534, -0.03926] - - [26.79, 0.8623, 0.09974, -4.771e-03] - - [-0.7618, 0.1583, 3.384e-03, 0.03015] - - [-0.4506, 0.01545, -0.01912, -2.105e-03] - - [-0.2214, 1.276e-04, -5.8e-03, -9.087e-03] - - [-0.08861, 9.46e-03, 4.017e-03, -2.233e-03] - note: |- - Reaction index: Chemkin #1608; RMG #79239 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), H_rad(19); C6H8O(5930), C6H7O(1325); -- equation: C6H8O(5930) <=> R1_44(40) + C5H5O(1347) # Reaction 1608 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-33.14, -0.02219, -0.2868, -0.04888] - - [28.11, 0.7538, -0.03181, 0.02651] - - [-2.655, 0.3955, 0.0311, 0.01012] - - [-1.09, -0.06839, -0.01927, -0.01068] - - [-0.3524, -0.07477, 8.817e-03, -8.257e-03] - - [-0.071, -9.831e-03, 0.01024, 2.279e-03] - note: |- - Reaction index: Chemkin #1609; RMG #79240 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), R1_44(40); C6H8O(5930), C5H5O(1347); -- equation: C6H8O(6376) <=> C6H8O(8620) # Reaction 1609 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.674, 3.566, 0.05586, -0.02464] - - [0.8815, -0.2367, -0.02032, 0.02566] - - [0.1686, 0.299, -0.09886, 0.03394] - - [-0.3266, 0.1951, -0.01825, -0.02474] - - [-0.1594, 0.01022, 0.03274, -0.02215] - - [-5.488e-05, -0.0168, 0.0172, 6.699e-03] - note: |- - Reaction index: Chemkin #1610; RMG #80108 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(8620); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(8883) # Reaction 1610 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.023, 0.2017, -0.2082, -0.02862] - - [1.012, 0.5229, -0.08338, 7.064e-03] - - [0.02852, 0.187, -0.03913, -0.0163] - - [-0.3067, 0.07365, 1.372e-03, -2.001e-03] - - [-0.2041, 0.02988, 5.879e-03, 4.124e-03] - - [-0.06863, 8.541e-03, 4.613e-03, 1.392e-03] - note: |- - Reaction index: Chemkin #1611; RMG #50597 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(8883); C5H5O(1326), C6H8O(8883); -- equation: C6H8O(8883) <=> C6H8O(1809) # Reaction 1611 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.605, 1.792, -0.2116, -0.05686] - - [0.7996, 0.4382, 0.04468, 0.02304] - - [-0.3819, 0.16, -0.03788, 0.01117] - - [-0.2183, 0.1206, -0.01883, 4.286e-04] - - [-0.1298, 0.07831, 1.019e-03, 4.218e-04] - - [-0.05936, 0.03337, 4.432e-03, 4.347e-04] - note: |- - Reaction index: Chemkin #1612; RMG #81276 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(1809); -- equation: C6H8O(4572) <=> C6H8O(8883) # Reaction 1612 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.52, 3.011, -0.4663, -0.1102] - - [10.44, 0.4002, 0.1331, -0.01134] - - [-2.971, 0.2095, 0.09438, 0.01758] - - [-0.8872, -0.2009, -0.0734, -5.934e-04] - - [-0.3784, -0.07126, -0.03009, -3.702e-03] - - [-0.1105, 0.07193, 0.02652, -8.237e-05] - note: |- - Reaction index: Chemkin #1613; RMG #78870 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(8883); -- equation: C6H8O(5069) <=> C6H8O(8883) # Reaction 1613 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.77, 2.964, -0.4863, -0.113] - - [15.25, 0.3535, 0.113, -0.01392] - - [-2.511, 0.2089, 0.09435, 0.01798] - - [-0.7729, -0.1955, -0.07024, 1.96e-04] - - [-0.4192, -0.06911, -0.0277, -2.58e-03] - - [-0.1658, 0.07749, 0.02929, 5.126e-04] - note: |- - Reaction index: Chemkin #1614; RMG #78899 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(8883); -- equation: C6H8O(4568) <=> C6H8O(8883) # Reaction 1614 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.48, 2.965, -0.4859, -0.113] - - [14.94, 0.3546, 0.1134, -0.01387] - - [-2.5, 0.2089, 0.09435, 0.01797] - - [-0.7943, -0.1956, -0.07031, 1.76e-04] - - [-0.4238, -0.06917, -0.02776, -2.608e-03] - - [-0.1601, 0.07737, 0.02922, 4.961e-04] - note: |- - Reaction index: Chemkin #1615; RMG #78928 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(8883); -- equation: C6H8O(8883) <=> C6H8O(3458) # Reaction 1615 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.74, 2.915, -0.5071, -0.1158] - - [15.15, 0.3006, 0.09069, -0.01646] - - [-2.769, 0.204, 0.09296, 0.01852] - - [-0.6431, -0.1902, -0.06664, 1.386e-03] - - [-0.2318, -0.06593, -0.0244, -9.921e-04] - - [-0.07548, 0.08259, 0.03229, 1.484e-03] - note: |- - Reaction index: Chemkin #1616; RMG #81281 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(3458); -- equation: C6H8O(8883) <=> C6H8O(5080) # Reaction 1616 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.46, 2.898, -0.5267, -0.131] - - [15.68, 0.2994, 0.08385, -0.02336] - - [-2.675, 0.1677, 0.07106, 9.251e-03] - - [-0.7906, -0.2133, -0.08022, -3.514e-03] - - [-0.405, -0.06875, -0.0272, -2.253e-03] - - [-0.1664, 0.08561, 0.03384, 2.063e-03] - note: |- - Reaction index: Chemkin #1617; RMG #81282 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(5080); -- equation: C6H8O(8883) <=> C6H8O(4569) # Reaction 1617 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.88, 2.864, -0.52, -0.1121] - - [13.75, 0.2024, 0.06223, -0.01258] - - [-3.605, 0.1103, 0.05786, 0.01566] - - [-0.8819, -0.2766, -0.1076, -8.646e-03] - - [-0.1551, -0.1333, -0.06302, -0.01524] - - [0.06344, 0.05817, 0.01357, -8.546e-03] - note: |- - Reaction index: Chemkin #1618; RMG #81283 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(4569); -- equation: C6H8O(8883) <=> C6H8O(3457) # Reaction 1618 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.43, 3.192, -0.3735, -0.08271] - - [15.76, 0.4006, 0.1327, -0.01187] - - [-2.812, 0.1146, 0.07601, 0.03454] - - [-0.7218, -0.07699, -0.01254, 0.01359] - - [-0.286, -0.01726, -0.02132, -0.01397] - - [-0.1427, 0.02374, 9.975e-03, 1.803e-03] - note: |- - Reaction index: Chemkin #1619; RMG #81277 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(3457); -- equation: C6H8O(8883) <=> C6H8O(1955) # Reaction 1619 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.632, 3.254, -0.02544, -0.08892] - - [0.6534, -0.1391, 0.1683, 0.05161] - - [-0.2882, 6.231e-03, -0.05417, 0.04868] - - [-0.2633, 0.1349, -0.05272, 0.01068] - - [-0.2087, 0.1022, -9.818e-03, -5.432e-03] - - [-0.09432, 0.03238, 7.259e-03, -4.962e-03] - note: |- - Reaction index: Chemkin #1620; RMG #81275 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(1955); -- equation: C6H8O(8883) <=> C6H8O(5930) # Reaction 1620 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.738, 1.409, 0.0374, -0.05678] - - [5.223, 0.1013, -0.02267, 0.08441] - - [0.04971, 0.2523, -0.1113, 4.669e-03] - - [-0.2669, 0.1621, -7.264e-03, -0.03404] - - [-0.1589, 0.04332, 0.03315, -8.802e-03] - - [-0.04968, -4.136e-03, 0.01103, 6.876e-03] - note: |- - Reaction index: Chemkin #1621; RMG #81285 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(5930); -- equation: C6H8O(8620) <=> C6H8O(8883) # Reaction 1621 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.164, 3.682, 0.04462, -8.908e-03] - - [1.131, -0.3885, 0.02731, 4.194e-03] - - [0.2646, 0.03087, -0.0639, 0.02357] - - [-0.1284, 0.2336, -0.06495, 8.442e-03] - - [-0.1816, 0.1579, -2.456e-03, -0.0137] - - [-0.07502, 9.954e-03, 0.0329, -0.01204] - note: |- - Reaction index: Chemkin #1622; RMG #80100 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(8883); -- equation: C6H8O(6376) <=> C6H8O(8883) # Reaction 1622 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.67, 3.599, 0.05318, -0.0188] - - [0.5071, -0.2956, -7.848e-03, 0.01704] - - [0.3869, 0.2645, -0.0996, 0.03418] - - [-0.2686, 0.2337, -0.02829, -0.01612] - - [-0.2213, 0.02084, 0.03397, -0.02474] - - [-0.04164, -0.03017, 0.01871, 3.065e-03] - note: |- - Reaction index: Chemkin #1623; RMG #80110 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(8883); -- equation: C6H8O(8620) <=> C6H8O(7508) # Reaction 1623 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.81, 3.303, -0.3219, -0.07153] - - [15.7, 0.5182, 0.1905, 2.02e-03] - - [-2.732, 0.1337, 0.08139, 0.03258] - - [-0.8758, -0.0956, -0.02342, 0.01052] - - [-0.3553, -0.02548, -0.02514, -0.01433] - - [-0.1145, 0.01637, 6.021e-03, 5.146e-04] - note: |- - Reaction index: Chemkin #1624; RMG #80378 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(7508); -- equation: C6H8O(8620) <=> H_rad(19) + C6H7O(1786) # Reaction 1624 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.365, 1.672, -0.07131, -2.385e-03] - - [13.63, 0.1635, -6.742e-03, -3.837e-03] - - [-0.2183, 0.07665, 0.02134, -0.01491] - - [-0.2839, 0.03115, 0.02391, 4.196e-03] - - [-0.1495, 6.444e-03, 6.969e-03, 5.494e-03] - - [-0.05051, -2.198e-03, -2.64e-03, 5.044e-04] - note: |- - Reaction index: Chemkin #1625; RMG #80380 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1786); -- equation: C6H8O(8620) <=> H_rad(19) + C6H7O(1777) # Reaction 1625 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.71, 1.838, -0.07022, -0.02493] - - [16.36, 0.09639, 0.03173, 0.01246] - - [-0.2474, 0.02736, 9.564e-03, -2.288e-03] - - [-0.3129, 9.397e-03, 8.17e-03, 2.333e-03] - - [-0.1781, 4.004e-04, 2.325e-03, 2.498e-03] - - [-0.07218, -1.793e-03, -9.144e-04, 5.434e-04] - note: |- - Reaction index: Chemkin #1626; RMG #80381 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1777); -- equation: C6H8O(8620) <=> H_rad(19) + C6H7O(1325) # Reaction 1626 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.55, 1.288, -0.3007, -0.05241] - - [19.4, 0.5878, 0.1809, -0.01918] - - [-0.6604, 9.59e-03, 0.04447, 0.03187] - - [-0.4995, -0.03713, -9.528e-03, 6.161e-03] - - [-0.237, -7.28e-03, -8.143e-03, -3.696e-03] - - [-0.0691, 0.01147, 2.634e-03, -2.194e-03] - note: |- - Reaction index: Chemkin #1627; RMG #80383 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), H_rad(19); C6H8O(8620), C6H7O(1325); -- equation: C6H8O(8620) <=> R1_44(40) + C5H5O(1347) # Reaction 1627 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.48, 1.635, -0.1926, -0.06106] - - [20.93, 0.2426, 0.1123, 0.02159] - - [-2.451, 0.1544, 0.07904, 0.0223] - - [-1.122, -0.09777, -0.03548, 2.297e-03] - - [-0.3958, -0.02367, -0.01542, -6.131e-03] - - [-0.07626, 0.02057, 5.27e-03, -3.118e-03] - note: |- - Reaction index: Chemkin #1628; RMG #80384 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), R1_44(40); C6H8O(8620), C5H5O(1347); -- equation: C6H8O(6376) <=> C6H8O(7508) # Reaction 1628 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.08, 3.315, -0.3161, -0.06994] - - [13.3, 0.5286, 0.1964, 4.062e-03] - - [-2.932, 0.1329, 0.08103, 0.03251] - - [-0.8326, -0.09932, -0.02528, 0.01015] - - [-0.3442, -0.02656, -0.02565, -0.0144] - - [-0.1376, 0.01601, 5.762e-03, 3.565e-04] - note: |- - Reaction index: Chemkin #1629; RMG #80782 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(7508); -- equation: C6H8O(6376) <=> H_rad(19) + C6H7O(1786) # Reaction 1629 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.912, 1.686, -0.06996, -4.013e-03] - - [11.41, 0.1764, -2.222e-03, -4.812e-03] - - [-0.3548, 0.07493, 0.02357, -0.01322] - - [-0.2173, 0.02439, 0.02291, 5.727e-03] - - [-0.1346, 9.245e-04, 5.047e-03, 5.859e-03] - - [-0.07975, -4.826e-03, -3.758e-03, 3.258e-04] - note: |- - Reaction index: Chemkin #1630; RMG #80783 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1786); -- equation: C6H8O(6376) <=> H_rad(19) + C6H7O(1777) # Reaction 1630 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.1, 1.842, -0.06898, -0.0251] - - [14.07, 0.1007, 0.0338, 0.01274] - - [-0.4163, 0.02631, 0.01012, -1.528e-03] - - [-0.2588, 6.858e-03, 7.573e-03, 2.796e-03] - - [-0.1679, -1.135e-03, 1.624e-03, 2.495e-03] - - [-0.1021, -2.042e-03, -1.164e-03, 3.765e-04] - note: |- - Reaction index: Chemkin #1631; RMG #80784 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1777); -- equation: C6H8O(6376) <=> H_rad(19) + C6H7O(1325) # Reaction 1631 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.84, 1.3, -0.2954, -0.05133] - - [17.02, 0.5987, 0.1873, -0.01717] - - [-0.8717, 9.243e-03, 0.0449, 0.03254] - - [-0.4534, -0.0404, -0.01124, 5.843e-03] - - [-0.2207, -9.334e-03, -9.407e-03, -4.22e-03] - - [-0.0925, 0.01082, 2.33e-03, -2.296e-03] - note: |- - Reaction index: Chemkin #1632; RMG #80786 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), H_rad(19); C6H8O(6376), C6H7O(1325); -- equation: C6H8O(6376) <=> R1_44(40) + C5H5O(1347) # Reaction 1632 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.67, 1.646, -0.1872, -0.05953] - - [18.55, 0.242, 0.113, 0.02269] - - [-2.667, 0.1521, 0.07829, 0.02249] - - [-1.09, -0.09725, -0.03568, 1.9e-03] - - [-0.3866, -0.02348, -0.01538, -6.191e-03] - - [-0.09772, 0.02083, 5.533e-03, -2.952e-03] - note: |- - Reaction index: Chemkin #1633; RMG #80787 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), R1_44(40); C6H8O(6376), C5H5O(1347); -- equation: C6H8O(8883) <=> C6H8O(7508) # Reaction 1633 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.84, 3.3, -0.3232, -0.07188] - - [16.61, 0.5158, 0.1892, 1.569e-03] - - [-2.617, 0.1339, 0.08145, 0.0326] - - [-0.8553, -0.09478, -0.02301, 0.0106] - - [-0.3931, -0.02522, -0.02502, -0.01432] - - [-0.1502, 0.01647, 6.089e-03, 5.503e-04] - note: |- - Reaction index: Chemkin #1634; RMG #81284 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(7508); -- equation: C6H8O(8883) <=> H_rad(19) + C6H7O(1786) # Reaction 1634 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.325, 1.669, -0.0716, -1.962e-03] - - [14.49, 0.1602, -7.779e-03, -3.537e-03] - - [-0.1181, 0.07688, 0.02078, -0.01528] - - [-0.2691, 0.03268, 0.02409, 3.828e-03] - - [-0.1883, 7.773e-03, 7.385e-03, 5.38e-03] - - [-0.08489, -1.503e-03, -2.38e-03, 5.246e-04] - note: |- - Reaction index: Chemkin #1635; RMG #81286 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1786); -- equation: C6H8O(8883) <=> H_rad(19) + C6H7O(1777) # Reaction 1635 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.71, 1.836, -0.0705, -0.02487] - - [17.25, 0.09532, 0.03124, 0.01242] - - [-0.1395, 0.02758, 9.427e-03, -2.459e-03] - - [-0.2952, 0.01001, 8.304e-03, 2.218e-03] - - [-0.2159, 8.057e-04, 2.492e-03, 2.487e-03] - - [-0.1063, -1.693e-03, -8.477e-04, 5.743e-04] - note: |- - Reaction index: Chemkin #1636; RMG #81287 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1777); -- equation: C6H8O(8883) <=> H_rad(19) + C6H7O(1325) # Reaction 1636 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.58, 1.286, -0.3019, -0.05264] - - [20.3, 0.5852, 0.1795, -0.01961] - - [-0.5426, 9.573e-03, 0.04434, 0.03172] - - [-0.4797, -0.03643, -9.163e-03, 6.224e-03] - - [-0.276, -6.798e-03, -7.852e-03, -3.58e-03] - - [-0.1047, 0.01165, 2.719e-03, -2.168e-03] - note: |- - Reaction index: Chemkin #1637; RMG #81289 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), H_rad(19); C6H8O(8883), C6H7O(1325); -- equation: C6H8O(8883) <=> R1_44(40) + C5H5O(1347) # Reaction 1637 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.52, 1.633, -0.1938, -0.0614] - - [21.83, 0.2427, 0.1121, 0.02134] - - [-2.331, 0.1549, 0.07917, 0.02225] - - [-1.099, -0.0979, -0.03544, 2.379e-03] - - [-0.4331, -0.02371, -0.01543, -6.123e-03] - - [-0.1123, 0.0205, 5.204e-03, -3.159e-03] - note: |- - Reaction index: Chemkin #1638; RMG #81290 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), R1_44(40); C6H8O(8883), C5H5O(1347); -- equation: C5H6O3(1630) + 2BF_radical_2(6) <=> C5H5O3(1621) + 2BF(1) # Reaction 1638 - rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} - note: |- - Reaction index: Chemkin #1639; RMG #10309 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_2(6), 2BF(1); - Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] - Euclidian distance = 0 - family: H_Abstraction -- equation: C5H6O3(1630) + 2BF_radical_1(4) <=> C5H5O3(1621) + 2BF(1) # Reaction 1639 - rate-constant: {A: 6.648107e-06, b: 4.906, Ea: -2.464} - note: |- - Reaction index: Chemkin #1640; RMG #10310 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_1(4), 2BF(1); - Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] - Euclidian distance = 0 - family: H_Abstraction -- equation: C5H5O3(1621) + 2BF(1) <=> C5H6O3(1630) + 2BF_radical_3(8) # Reaction 1640 - rate-constant: {A: 0.01482, b: 4.313, Ea: 8.016} - note: |- - Reaction index: Chemkin #1641; RMG #10311 - Template reaction: H_Abstraction - Flux pairs: C5H5O3(1621), C5H6O3(1630); 2BF(1), 2BF_radical_3(8); - Estimated using an average for rate rule [C/H2/CdCs;OOC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C5H6O3(1630) + 2BF_radical_0(2) <=> C5H5O3(1621) + 2BF(1) # Reaction 1641 - rate-constant: {A: 6.391396e-04, b: 4.352, Ea: -1.737} - note: |- - Reaction index: Chemkin #1642; RMG #10312 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1630), C5H5O3(1621); 2BF_radical_0(2), 2BF(1); - Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -7.3 to -7.3 kJ/mol. -- equation: C5H6O3(1630) + C8H11O(10) <=> C5H5O3(1621) + 2BF(1) # Reaction 1642 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1643; RMG #10313 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(10), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C5H6O3(1630) + C8H11O(12) <=> C5H5O3(1621) + 2BF(1) # Reaction 1643 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1644; RMG #10314 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(12), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C5H6O3(1630) + C8H11O(14) <=> C5H5O3(1621) + 2BF(1) # Reaction 1644 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1645; RMG #10315 - Template reaction: H_Abstraction - Flux pairs: C5H6O3(1630), C5H5O3(1621); C8H11O(14), 2BF(1); - Estimated using template [O/H/NonDeO;Cd_sec_rad] for rate rule [O/H/NonDeO;Cd_rad/NonDeO] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1630) # Reaction 1645 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.78, 0.5909, -0.1063, 0.01104] - - [-0.928, 0.739, -0.04726, -0.02044] - - [-0.4828, 0.2977, 0.02393, -0.01126] - - [-0.1783, 0.05743, 0.02422, 4.788e-04] - - [-0.03408, -0.0153, 6.758e-03, 2.849e-03] - - [9.333e-03, -0.01628, -2.086e-03, 9.015e-04] - note: |- - Reaction index: Chemkin #1646; RMG #48466 - PDep reaction: PDepNetwork #58 - Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1630) # Reaction 1646 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.78, 0.5866, -0.1049, 0.01075] - - [-0.9285, 0.7414, -0.04897, -0.0199] - - [-0.484, 0.2995, 0.02388, -0.01156] - - [-0.1792, 0.05867, 0.02411, 4.4e-04] - - [-0.03306, -0.01641, 6.955e-03, 2.916e-03] - - [0.01112, -0.01824, -1.736e-03, 9.193e-04] - note: |- - Reaction index: Chemkin #1647; RMG #61228 - PDep reaction: PDepNetwork #57 - Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(1630) # Reaction 1647 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.922, -8.036e-06, -5.607e-06, -3.166e-06] - - [8.188, 5.367e-06, 3.745e-06, 2.114e-06] - - [0.3093, -1.455e-07, -1.016e-07, -5.732e-08] - - [0.0987, 1.818e-08, 1.269e-08, 7.162e-09] - - [0.03144, 1.651e-08, 1.152e-08, 6.502e-09] - - [0.01212, 3.126e-09, 2.181e-09, 1.231e-09] - note: |- - Reaction index: Chemkin #1648; RMG #61304 - PDep reaction: PDepNetwork #64 - Flux pairs: hydroperoxyl(17), C5H6O3(1630); C5H5O(1326), C5H6O3(1630); -- equation: C5H6O3(1629) <=> C5H6O3(1630) # Reaction 1648 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.29, 3.548, -0.1656, -0.01445] - - [19.77, 0.6043, 0.2165, 0.01242] - - [-1.544, -0.2535, -0.09088, -4.796e-03] - - [-0.8774, -0.06925, -9.024e-03, 0.01362] - - [0.03564, 0.09819, 0.03013, -4.97e-03] - - [0.09751, -0.06344, -0.03331, -0.01079] - note: |- - Reaction index: Chemkin #1649; RMG #76349 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), C5H6O3(1630); -- equation: C5H6O3(1629) <=> H_rad(19) + C5H5O3(1621) # Reaction 1649 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.15, 1.97, -0.01978, -9.918e-03] - - [24.03, 0.02052, 0.01283, 6.102e-03] - - [-1.949, 0.02516, 0.01718, 8.96e-03] - - [-0.3063, -0.01639, -0.01114, -5.69e-03] - - [-0.02956, -7.742e-03, -4.67e-03, -2.114e-03] - - [-0.03195, 7.176e-03, 4.163e-03, 1.66e-03] - note: |- - Reaction index: Chemkin #1650; RMG #81686 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1621); -- equation: C5H6O3(1629) <=> H_rad(19) + C5H5O3(1665) # Reaction 1650 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.54, 1.977, -0.01508, -7.791e-03] - - [25.37, 0.01545, 0.01027, 5.276e-03] - - [-1.587, 0.01976, 0.01301, 6.542e-03] - - [-0.3095, -0.01486, -9.643e-03, -4.699e-03] - - [-0.04846, -4.252e-03, -2.85e-03, -1.488e-03] - - [-0.02489, 5.549e-03, 3.488e-03, 1.58e-03] - note: |- - Reaction index: Chemkin #1651; RMG #81687 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), H_rad(19); C5H6O3(1629), C5H5O3(1665); -- equation: C5H5O3(1621) + PB8(20) <=> C5H6O3(1630) + 2BF(1) # Reaction 1651 - rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1652; RMG #81740 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C5H5O3(1621), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R -- equation: C5H5O3(1665) + PB8(20) <=> C5H6O3(1630) + 2BF(1) # Reaction 1652 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1653; RMG #81743 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C5H5O3(1665), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C5H5O3(1621) + PB9(21) <=> C5H6O3(1630) + 2BF(1) # Reaction 1653 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1654; RMG #81745 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C5H5O3(1621), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1665) + PB9(21) <=> C5H6O3(1630) + 2BF(1) # Reaction 1654 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1655; RMG #81748 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C5H5O3(1665), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1621) + PB10(22) <=> C5H6O3(1630) + 2BF(1) # Reaction 1655 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1656; RMG #81750 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C5H5O3(1621), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1665) + PB10(22) <=> C5H6O3(1630) + 2BF(1) # Reaction 1656 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1657; RMG #81753 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C5H5O3(1665), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1621) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1) # Reaction 1657 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1658; RMG #81755 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1621), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1665) + C8H13O(1335) <=> C5H6O3(1630) + 2BF(1) # Reaction 1658 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1659; RMG #81758 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C5H5O3(1665), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C5H5O3(1621) <=> O2(16) + C5H6O3(1630) # Reaction 1659 - rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1.95} - note: |- - Reaction index: Chemkin #1660; RMG #81760 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1621), C5H6O3(1630); - From training reaction 244 used for Orad_O_H;OOC - Exact match found for rate rule [Orad_O_H;OOC] - Euclidian distance = 0 - family: H_Abstraction - Ea raised from -8.2 to -8.2 kJ/mol. -- equation: hydroperoxyl(17) + C5H5O3(1665) <=> O2(16) + C5H6O3(1630) # Reaction 1660 - rate-constant: {A: 0.02547266, b: 4.126, Ea: 10.322} - note: |- - Reaction index: Chemkin #1661; RMG #81763 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C5H5O3(1665), C5H6O3(1630); - Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: hydroperoxyl(17) + C5H6O3(1630) <=> H2O2(28) + C5H5O3(1621) # Reaction 1661 - rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} - note: |- - Reaction index: Chemkin #1662; RMG #81775 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), H2O2(28); C5H6O3(1630), C5H5O3(1621); - From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO - Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] - Euclidian distance = 0 - family: H_Abstraction -- equation: H2O2(28) + C5H5O3(1665) <=> hydroperoxyl(17) + C5H6O3(1630) # Reaction 1662 - rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1663; RMG #81778 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); C5H5O3(1665), C5H6O3(1630); - Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] - Euclidian distance = 2.0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: C5H5O3(1621) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1663 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1664; RMG #81879 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1665) + 2BF_radical_3(8) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1664 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1665; RMG #81882 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1621) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1665 - rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1666; RMG #81884 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1621), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C5H5O3(1665) + 2BF_radical_2(6) <=> C5H6O3(1630) + C8H10O(1422) # Reaction 1666 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1667; RMG #81887 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), C8H10O(1422); C5H5O3(1665), C5H6O3(1630); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7(175) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630) # Reaction 1667 - rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} - note: |- - Reaction index: Chemkin #1668; RMG #81916 - Template reaction: Disproportionation - Flux pairs: C5H5O3(1621), C5H6O3(1630); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7(175) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630) # Reaction 1668 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1669; RMG #81919 - Template reaction: Disproportionation - Flux pairs: C5H5O3(1665), C5H6O3(1630); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + C5H5O3(1621) <=> C3H6(177) + C5H6O3(1630) # Reaction 1669 - rate-constant: {A: 4.338e+13, b: 0.0, Ea: 5.227} - note: |- - Reaction index: Chemkin #1670; RMG #81921 - Template reaction: Disproportionation - Flux pairs: C5H5O3(1621), C5H6O3(1630); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: IC3H7(176) + C5H5O3(1665) <=> C3H6(177) + C5H6O3(1630) # Reaction 1670 - rate-constant: {A: 2.451708e+27, b: -4.376, Ea: 4.045} - note: |- - Reaction index: Chemkin #1671; RMG #81924 - Template reaction: Disproportionation - Flux pairs: C5H5O3(1665), C5H6O3(1630); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C - Multiplied by reaction path degeneracy 6.0 -- equation: C2H5(127) + C5H5O3(1621) <=> C2H4(103) + C5H6O3(1630) # Reaction 1671 - rate-constant: {A: 1.25307e+08, b: 1.719, Ea: 0.0} - note: |- - Reaction index: Chemkin #1672; RMG #81935 - Template reaction: Disproportionation - Flux pairs: C5H5O3(1621), C5H6O3(1630); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 - Multiplied by reaction path degeneracy 3.0 -- equation: C2H5(127) + C5H5O3(1665) <=> C2H4(103) + C5H6O3(1630) # Reaction 1672 - rate-constant: {A: 2.330481e+15, b: -0.9, Ea: 0.0} - note: |- - Reaction index: Chemkin #1673; RMG #81938 - Template reaction: Disproportionation - Flux pairs: C5H5O3(1665), C5H6O3(1630); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R - Multiplied by reaction path degeneracy 3.0 -- equation: C5H6O3(1630) <=> H_rad(19) + C5H5O3(1621) # Reaction 1673 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.15, 1.967, -0.02251, -0.01199] - - [26.94, 0.01937, 0.01315, 7.023e-03] - - [-0.2393, 9.194e-03, 6.137e-03, 3.171e-03] - - [-0.01614, -3.067e-03, -2.028e-03, -1.027e-03] - - [0.04726, -3.205e-03, -2.121e-03, -1.078e-03] - - [0.02981, -5.759e-04, -3.941e-04, -2.148e-04] - note: |- - Reaction index: Chemkin #1674; RMG #82003 - PDep reaction: PDepNetwork #970 - Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1621); -- equation: C5H6O3(1630) <=> H_rad(19) + C5H5O3(1665) # Reaction 1674 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.95, 1.994, -4.295e-03, -2.39e-03] - - [30.96, -9.317e-04, -6.34e-04, -3.406e-04] - - [-0.3623, 3.341e-03, 2.317e-03, 1.293e-03] - - [0.04523, -9.064e-04, -6.224e-04, -3.407e-04] - - [0.04704, -1.363e-03, -9.355e-04, -5.117e-04] - - [0.02259, -2.699e-04, -1.838e-04, -9.901e-05] - note: |- - Reaction index: Chemkin #1675; RMG #82004 - PDep reaction: PDepNetwork #970 - Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1665); -- equation: C5H6O3(1630) <=> H_rad(19) + C5H5O3(1620) # Reaction 1675 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-33.61, 1.988, -7.981e-03, -4.217e-03] - - [31.2, 6.823e-03, 4.579e-03, 2.394e-03] - - [-1.676, 0.01156, 7.73e-03, 4.013e-03] - - [-0.4654, -7.259e-03, -4.78e-03, -2.403e-03] - - [-0.06406, -3.451e-03, -2.327e-03, -1.229e-03] - - [-9.643e-03, 2.996e-03, 1.916e-03, 9.029e-04] - note: |- - Reaction index: Chemkin #1676; RMG #82073 - PDep reaction: PDepNetwork #970 - Flux pairs: C5H6O3(1630), H_rad(19); C5H6O3(1630), C5H5O3(1620); -- equation: C5H6O3(8642) <=> C5H6O3(1630) # Reaction 1676 - rate-constant: {A: 2.18e+16, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1677; RMG #48436 - Template reaction: Birad_recombination - Flux pairs: C5H6O3(8642), C5H6O3(1630); - Estimated from node Root_N-1R!H->C -- equation: C5H6O3(8642) <=> C5H6O3(14455) # Reaction 1677 - rate-constant: {A: 2.18e+16, b: 0.0, Ea: 0.491} - note: |- - Reaction index: Chemkin #1678; RMG #82169 - Template reaction: Birad_recombination - Flux pairs: C5H6O3(8642), C5H6O3(14455); - Estimated from node Root_N-1R!H->C -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(8639) # Reaction 1678 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.05478, -0.06175, -0.04054, -0.02027] - - [8.142, 0.05073, 0.0332, 0.01648] - - [-0.05154, 0.0161, 0.01025, 4.809e-03] - - [-0.02388, -8.463e-03, -5.32e-03, -2.413e-03] - - [-0.0228, -5.59e-03, -3.554e-03, -1.665e-03] - - [-0.01657, -4.373e-05, -1.094e-04, -1.382e-04] - note: |- - Reaction index: Chemkin #1679; RMG #48469 - PDep reaction: PDepNetwork #58 - Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(8639) # Reaction 1679 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.393, -0.6439, -0.09157, -2.613e-03] - - [2.652, 1.581, -0.03657, -5.966e-03] - - [-0.3242, 0.4565, 1.409e-03, 9.749e-03] - - [-0.2255, 0.05356, 5.398e-03, 9.994e-03] - - [-0.1413, -0.02318, 0.01761, 7.425e-03] - - [-0.08986, -0.02061, 0.01893, 5.002e-03] - note: |- - Reaction index: Chemkin #1680; RMG #61229 - PDep reaction: PDepNetwork #57 - Flux pairs: hydroperoxyl(17), C5H6O3(8639); C5H5O(1326), C5H6O3(8639); -- equation: C5H6O3(1629) <=> C5H6O3(8639) # Reaction 1680 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.655, 0.8298, -0.07605, 1.616e-04] - - [13.24, 1.093, -0.04712, -0.01417] - - [-0.7424, 0.4133, -1.89e-03, -5.53e-03] - - [-0.3128, 0.09503, -3.556e-03, -5.204e-04] - - [-0.12, 6.879e-03, -1.918e-03, 4.498e-04] - - [-0.06122, -8.346e-03, 1.37e-03, 1.71e-03] - note: |- - Reaction index: Chemkin #1681; RMG #76350 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), C5H6O3(8639); -- equation: C5H6O3(1630) <=> C5H6O3(8639) # Reaction 1681 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.37, 3.871, -0.08244, -0.03928] - - [23.64, 0.01366, 0.01188, 8.39e-03] - - [-0.5423, 0.01213, 8.859e-03, 4.977e-03] - - [-0.08936, -7.497e-03, -3.805e-03, -1.03e-03] - - [-0.02735, -5.909e-03, -3.049e-03, -8.641e-04] - - [-0.03822, 3.169e-04, 4.173e-04, 3.25e-04] - note: |- - Reaction index: Chemkin #1682; RMG #82027 - PDep reaction: PDepNetwork #970 - Flux pairs: C5H6O3(1630), C5H6O3(8639); -- equation: C5H6O3(8642) <=> C5H6O3(8639) # Reaction 1682 - rate-constant: {A: 2.18e+16, b: 0.0, Ea: 0.797} - note: |- - Reaction index: Chemkin #1683; RMG #82167 - Template reaction: Birad_recombination - Flux pairs: C5H6O3(8642), C5H6O3(8639); - Estimated from node Root_N-1R!H->C -- equation: hydroperoxyl(17) + C5H5O(1326) <=> C5H6O3(14455) # Reaction 1683 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.12, 1.999, -3.617e-04, -2.039e-04] - - [24.22, -7.698e-04, -5.366e-04, -3.023e-04] - - [-0.9271, -5.845e-04, -4.073e-04, -2.294e-04] - - [-0.5386, -3.985e-04, -2.776e-04, -1.563e-04] - - [-0.3146, -2.312e-04, -1.61e-04, -9.05e-05] - - [-0.1795, -1.156e-04, -8.038e-05, -4.511e-05] - note: |- - Reaction index: Chemkin #1684; RMG #82279 - PDep reaction: PDepNetwork #57 - Flux pairs: hydroperoxyl(17), C5H6O3(14455); C5H5O(1326), C5H6O3(14455); -- equation: C5H6O3(1629) <=> C5H6O3(14455) # Reaction 1684 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-42.09, 3.999, -4.068e-04, -2.292e-04] - - [34.8, -9.029e-04, -6.292e-04, -3.544e-04] - - [-1.684, -6.947e-04, -4.84e-04, -2.725e-04] - - [-0.722, -4.883e-04, -3.401e-04, -1.914e-04] - - [-0.1941, -2.993e-04, -2.084e-04, -1.171e-04] - - [0.02054, -1.604e-04, -1.116e-04, -6.26e-05] - note: |- - Reaction index: Chemkin #1685; RMG #82324 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), C5H6O3(14455); -- equation: C5H6O3(1630) <=> C5H6O3(14455) # Reaction 1685 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-46.72, 3.999, -4.425e-04, -2.493e-04] - - [40.74, -9.969e-04, -6.948e-04, -3.913e-04] - - [-1.127, -7.673e-04, -5.346e-04, -3.01e-04] - - [-0.5136, -5.333e-04, -3.715e-04, -2.09e-04] - - [-0.2476, -3.201e-04, -2.228e-04, -1.252e-04] - - [-0.1366, -1.689e-04, -1.175e-04, -6.588e-05] - note: |- - Reaction index: Chemkin #1686; RMG #82369 - PDep reaction: PDepNetwork #970 - Flux pairs: C5H6O3(1630), C5H6O3(14455); -- equation: C8H12O2(3210) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1686 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.19, 0.1945, -0.03468, 8.104e-04] - - [24.88, 0.362, -0.0614, 4.776e-04] - - [-0.4571, 0.291, -0.04137, -2.071e-03] - - [-0.2662, 0.2002, -0.01822, -4.155e-03] - - [-0.1614, 0.116, -5.147e-04, -4.425e-03] - - [-0.0918, 0.0547, 7.9e-03, -2.946e-03] - note: |- - Reaction index: Chemkin #1687; RMG #19563 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), NC3H7(175); C8H12O2(3210), C5H5O2(3323); -- equation: C8H12O2(2847) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1687 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.98, -0.9572, -0.2929, -0.0155] - - [27.37, 1.037, 0.0763, -0.02937] - - [-0.8934, 0.2499, 0.04489, 0.01032] - - [-0.6973, 0.1171, -1.517e-03, 0.01927] - - [-0.3533, 0.07244, -7.426e-03, 3.32e-03] - - [-0.1053, 0.02536, -2.1e-03, -1.826e-03] - note: |- - Reaction index: Chemkin #1688; RMG #20946 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), NC3H7(175); C8H12O2(2847), C5H5O2(3323); -- equation: C8H12O2(2871) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1688 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.58, -0.697, -0.2136, 0.02161] - - [27.21, 1.122, -0.01056, -0.06363] - - [-0.4378, 0.4174, 0.03825, 6.776e-03] - - [-0.5011, 0.1747, -0.01373, 0.01684] - - [-0.2626, 0.07316, -0.01426, 9.477e-04] - - [-0.08182, 0.01705, 3.664e-03, -2.02e-03] - note: |- - Reaction index: Chemkin #1689; RMG #21054 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), NC3H7(175); C8H12O2(2871), C5H5O2(3323); -- equation: C8H12O2(3189) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1689 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.64, 0.274, -0.04836, -2.751e-03] - - [14.29, 0.5304, -0.06378, 2.233e-03] - - [-0.3389, 0.3872, -0.04322, -5.827e-03] - - [-0.4015, 0.2408, -7.238e-03, -6.377e-03] - - [-0.2056, 0.1129, 0.013, -5.092e-03] - - [-0.04796, 0.03399, 0.0171, -1.96e-03] - note: |- - Reaction index: Chemkin #1690; RMG #22682 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), NC3H7(175); C8H12O2(3189), C5H5O2(3323); -- equation: C8H12O2(3601) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1690 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.64, 0.2306, -0.04539, -2.616e-03] - - [19.06, 0.4581, -0.05872, 3.474e-03] - - [-0.1732, 0.3423, -0.04445, -4.443e-03] - - [-0.4553, 0.2262, -0.01338, -5.34e-03] - - [-0.3011, 0.1189, 6.069e-03, -4.896e-03] - - [-0.0866, 0.04659, 0.01276, -2.631e-03] - note: |- - Reaction index: Chemkin #1691; RMG #22962 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), NC3H7(175); C8H12O2(3601), C5H5O2(3323); -- equation: C8H12O2(3525) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1691 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.2, -1.407, -0.4355, 0.01105] - - [27.6, 1.653, 0.136, -0.09383] - - [-0.5159, 0.3205, 0.0834, 0.03884] - - [-0.354, 0.04058, -0.03652, 0.02897] - - [-0.1877, 0.03699, -0.02742, -3.317e-03] - - [-0.1171, 0.02816, 8.237e-03, -3.785e-03] - note: |- - Reaction index: Chemkin #1692; RMG #24426 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), NC3H7(175); C8H12O2(3525), C5H5O2(3323); -- equation: C8H12O2(4192) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1692 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.62, -1.808, -0.4983, 0.01279] - - [27.45, 1.47, 0.06948, -0.07604] - - [-0.6361, 0.2365, 0.06563, 0.01566] - - [-0.5533, -6.404e-03, -5.607e-03, 0.02596] - - [-0.2762, 0.04793, -0.01606, 2.163e-03] - - [-0.1091, 0.07528, 5.096e-03, -6.233e-03] - note: |- - Reaction index: Chemkin #1693; RMG #25683 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), NC3H7(175); C8H12O2(4192), C5H5O2(3323); -- equation: CO(108) + C7H12O(3335) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1693 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.63, -1.596, -0.05124, -9.373e-04] - - [29.49, 0.7123, -0.07878, -4.405e-03] - - [0.338, 0.4787, -0.02575, -8.63e-03] - - [-0.3143, 0.2267, 0.01976, -8.816e-03] - - [-0.173, 0.05365, 0.03464, -3.85e-03] - - [-0.01881, -0.01715, 0.02372, 1.937e-03] - note: |- - Reaction index: Chemkin #1694; RMG #57224 - PDep reaction: PDepNetwork #760 - Flux pairs: C7H12O(3335), C5H5O2(3323); CO(108), NC3H7(175); -- equation: H2O(27) + C8H10O(1422) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1694 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.39, -2.282, -0.2676, -0.01648] - - [28.56, 1.172, 0.1004, -0.01263] - - [0.02257, 0.324, -8.111e-03, 0.02918] - - [-0.5234, 0.1186, -0.02685, -1.903e-03] - - [-0.2725, 0.06583, 0.01077, -0.01438] - - [-0.06006, 0.03111, 0.02742, -2.918e-03] - note: |- - Reaction index: Chemkin #1695; RMG #62582 - PDep reaction: PDepNetwork #798 - Flux pairs: C8H10O(1422), C5H5O2(3323); H2O(27), NC3H7(175); -- equation: OH(18) + C5H5O2(3323) <=> C5H6O3(8642) # Reaction 1695 - rate-constant: {A: 3.73e+05, b: 2.53, Ea: 12.533} - note: |- - Reaction index: Chemkin #1696; RMG #82174 - Template reaction: R_Addition_MultipleBond - Flux pairs: C5H5O2(3323), C5H6O3(8642); OH(18), C5H6O3(8642); - Estimated using template [Od_CO-CdH;YJ] for rate rule [Od_CO-CdH;OJ_pri] - Euclidian distance = 2.0 - family: R_Addition_MultipleBond - Ea raised from 46.9 to 52.4 kJ/mol to match endothermicity of reaction. -- equation: C5H5O2(3323) <=> O(26) + C5H5O(1347) # Reaction 1696 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.78, 1.996, -2.613e-03, -1.344e-03] - - [34.91, -7.41e-04, -5.249e-04, -3.028e-04] - - [-0.6699, 4.293e-03, 2.834e-03, 1.433e-03] - - [-0.1897, 8.242e-04, 5.81e-04, 3.321e-04] - - [-0.1125, -1.037e-03, -6.625e-04, -3.108e-04] - - [-0.1005, 1.598e-04, 9.878e-05, 4.353e-05] - note: |- - Reaction index: Chemkin #1697; RMG #82446 - PDep reaction: PDepNetwork #1019 - Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1347); -- equation: C6H8(6849) <=> C6H8(14272) # Reaction 1697 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.155, 2.178, -0.3528, -0.05402] - - [-0.1312, 0.4803, 0.1182, -2.41e-03] - - [-0.07682, -0.04541, 0.0353, 0.03165] - - [-0.0854, 0.04677, -0.04298, 0.01791] - - [-0.1431, 0.1364, -0.03739, -6.717e-03] - - [-0.1199, 0.09748, 2.503e-03, -0.01877] - note: |- - Reaction index: Chemkin #1698; RMG #78710 - PDep reaction: PDepNetwork #958 - Flux pairs: C6H8(6849), C6H8(14272); -- equation: C6H8(14272) <=> cC6H8-13(1049) # Reaction 1698 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.39, 0.566, -0.4078, -0.05899] - - [2.805, 1.117, 0.04612, -0.01605] - - [-0.3911, 0.2815, 0.03807, 0.01524] - - [-0.2152, 0.09402, 4.524e-03, 9.971e-03] - - [-0.1354, 0.05968, -6.673e-04, 1.088e-03] - - [-0.07708, 0.03434, 2.043e-03, -1.691e-03] - note: |- - Reaction index: Chemkin #1699; RMG #82618 - PDep reaction: PDepNetwork #1022 - Flux pairs: C6H8(14272), cC6H8-13(1049); -- equation: C5H6O3(8642) <=> OH(18) + C5H5O2(14491) # Reaction 1699 - rate-constant: {A: 2.19e+05, b: 1.761, Ea: 38.275} - note: |- - Reaction index: Chemkin #1700; RMG #82212 - Template reaction: intra_H_migration - Flux pairs: C5H6O3(8642), OH(18); C5H6O3(8642), C5H5O2(14491); - Estimated using template [R5Hall;C_rad_out_2H;Cd_H_out_single] for rate rule [R5HJ_2;C_rad_out_2H;Cd_H_out_singleNd] - Euclidian distance = 1.4142135623730951 - family: intra_H_migration -- equation: C5H5O2(3323) <=> C5H5O2(14491) # Reaction 1700 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.632, 0.5711, -0.3008, -0.05898] - - [3.396, 1.077, -0.1411, -0.02574] - - [-0.5881, 0.4364, 0.02752, -0.0111] - - [-0.3093, 0.1343, 0.03456, 7.107e-03] - - [-0.1545, 0.05542, 9.758e-03, 5.123e-03] - - [-0.07235, 0.02808, 2.939e-03, -5.354e-04] - note: |- - Reaction index: Chemkin #1701; RMG #82476 - PDep reaction: PDepNetwork #1019 - Flux pairs: C5H5O2(3323), C5H5O2(14491); -- equation: C5H5O2(14491) <=> O(26) + C5H5O(1347) # Reaction 1701 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-54.71, 1.989, -7.884e-03, -4.398e-03] - - [46.56, 1.699e-03, 1.176e-03, 6.542e-04] - - [-1.036, 2.378e-03, 1.651e-03, 9.236e-04] - - [-0.1628, 4.779e-04, 3.3e-04, 1.826e-04] - - [-0.02622, 1.096e-04, 7.48e-05, 4.04e-05] - - [-0.02879, 3.77e-04, 2.612e-04, 1.455e-04] - note: |- - Reaction index: Chemkin #1702; RMG #83005 - PDep reaction: PDepNetwork #1023 - Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1347); -- equation: C6H8(6849) <=> C6H8(1196) # Reaction 1702 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.221, 1.159, -0.2452, -0.04533] - - [1.022, -0.2664, -9.498e-03, 0.04234] - - [0.5526, 0.1179, -0.1299, 0.02717] - - [0.04909, 0.3478, -0.08626, -0.01664] - - [-0.1346, 0.2218, 0.02007, -0.03384] - - [-0.09984, 0.01143, 0.05862, -9.297e-03] - note: |- - Reaction index: Chemkin #1703; RMG #78731 - PDep reaction: PDepNetwork #958 - Flux pairs: C6H8(6849), C6H8(1196); -- equation: C6H8(1196) <=> cC6H8-13(1049) # Reaction 1703 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.072, -0.0994, -0.2212, -0.02094] - - [8.44, 0.8041, 0.07577, 0.06737] - - [0.06369, 0.382, -0.02033, 0.02457] - - [-0.04131, 0.1159, -0.04593, -0.01147] - - [-0.07892, -6.138e-03, -0.02816, -0.01635] - - [-0.04726, -0.01697, 2.148e-04, -6.474e-03] - note: |- - Reaction index: Chemkin #1704; RMG #83068 - PDep reaction: PDepNetwork #1027 - Flux pairs: C6H8(1196), cC6H8-13(1049); -- equation: C6H8(14272) <=> C6H8(1196) # Reaction 1704 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.045, 0.3376, -0.3524, -0.02314] - - [4.218, 0.7575, 0.1119, 0.04275] - - [0.5334, 0.1295, 0.01675, 0.04102] - - [0.1645, 0.1091, -0.06384, 5.559e-04] - - [-0.1079, 0.1216, -0.04677, -0.02578] - - [-0.1645, 0.05775, 7.166e-03, -0.02247] - note: |- - Reaction index: Chemkin #1705; RMG #82591 - PDep reaction: PDepNetwork #1022 - Flux pairs: C6H8(14272), C6H8(1196); -- equation: O2(16) + C6H8O(1955) <=> O2(16) + C6H8O(6376) # Reaction 1705 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.58, -2.634e-06, -1.838e-06, -1.037e-06] - - [29.68, 1.758e-06, 1.226e-06, 6.923e-07] - - [0.1471, -4.746e-08, -3.312e-08, -1.87e-08] - - [0.04093, 6.096e-09, 4.253e-09, 2.401e-09] - - [0.01599, 5.387e-09, 3.759e-09, 2.122e-09] - - [6.357e-03, 1.004e-09, 7.004e-10, 3.954e-10] - note: |- - Reaction index: Chemkin #1706; RMG #83397 - PDep reaction: PDepNetwork #956 - Flux pairs: C6H8O(1955), C6H8O(6376); O2(16), O2(16); -- equation: O2(16) + C6H8O(1955) <=> O2(16) + C6H8O(8620) # Reaction 1706 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.5, -2.634e-06, -1.838e-06, -1.037e-06] - - [32.56, 1.758e-06, 1.226e-06, 6.923e-07] - - [0.4954, -4.748e-08, -3.313e-08, -1.87e-08] - - [0.08144, 6.097e-09, 4.254e-09, 2.402e-09] - - [0.0174, 5.389e-09, 3.76e-09, 2.123e-09] - - [6.267e-03, 1.004e-09, 7.008e-10, 3.956e-10] - note: |- - Reaction index: Chemkin #1707; RMG #83398 - PDep reaction: PDepNetwork #956 - Flux pairs: C6H8O(1955), C6H8O(8620); O2(16), O2(16); -- equation: O2(16) + C6H8O(1955) <=> O2(16) + C6H8O(8883) # Reaction 1707 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.5, -2.634e-06, -1.838e-06, -1.037e-06] - - [32.56, 1.758e-06, 1.226e-06, 6.923e-07] - - [0.4954, -4.748e-08, -3.313e-08, -1.87e-08] - - [0.08144, 6.097e-09, 4.254e-09, 2.402e-09] - - [0.0174, 5.389e-09, 3.76e-09, 2.123e-09] - - [6.267e-03, 1.004e-09, 7.008e-10, 3.956e-10] - note: |- - Reaction index: Chemkin #1708; RMG #83399 - PDep reaction: PDepNetwork #956 - Flux pairs: C6H8O(1955), C6H8O(8883); O2(16), O2(16); -- equation: C5H6O3(8642) <=> OH(18) + C5H5O2(14481) # Reaction 1708 - rate-constant: {A: 2891.687, b: 2.435, Ea: 21.873} - note: |- - Reaction index: Chemkin #1709; RMG #82201 - Template reaction: intra_H_migration - Flux pairs: C5H6O3(8642), OH(18); C5H6O3(8642), C5H5O2(14481); - Estimated using template [R4H_RSR;C_rad_out_2H;XH_out] for rate rule [R4H_SSD;C_rad_out_2H;XH_out] - Euclidian distance = 2.0 - family: intra_H_migration -- equation: C5H5O2(14481) <=> C5H5O2(3323) # Reaction 1709 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.43, 2.412, -0.2266, -0.06255] - - [3.047, 0.8422, -0.04306, -0.01673] - - [-0.4379, 0.3096, 0.0667, 2.876e-03] - - [-0.2491, 0.09105, 0.03903, 0.01579] - - [-0.1348, 0.04854, 6.926e-03, 7.09e-03] - - [-0.06803, 0.02366, 4.33e-03, -1.272e-03] - note: |- - Reaction index: Chemkin #1710; RMG #83902 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), C5H5O2(3323); -- equation: C5H5O2(14481) <=> C5H5O2(14491) # Reaction 1710 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.574, 1.943, -0.152, -0.05464] - - [-0.857, 0.2477, -0.05259, 6.347e-05] - - [-0.4556, 0.2154, -0.01431, 4.8e-03] - - [-0.2611, 0.138, 5.691e-03, 3.929e-03] - - [-0.1354, 0.06179, 0.01051, 1.967e-03] - - [-0.05548, 0.01507, 7.706e-03, 9.951e-04] - note: |- - Reaction index: Chemkin #1711; RMG #83885 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), C5H5O2(14491); -- equation: C5H5O2(14481) <=> O(26) + C5H5O(1347) # Reaction 1711 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-36.8, 1.988, -8.146e-03, -4.551e-03] - - [34.21, 2.381e-03, 1.647e-03, 9.136e-04] - - [-0.8848, 2.937e-03, 2.038e-03, 1.139e-03] - - [-0.2229, 1.012e-03, 7.017e-04, 3.912e-04] - - [-0.05789, 2.489e-04, 1.721e-04, 9.544e-05] - - [-0.0538, 3.411e-04, 2.368e-04, 1.323e-04] - note: |- - Reaction index: Chemkin #1712; RMG #83975 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1347); -- equation: O2(16) + C5H6O3(1630) <=> hydroperoxyl(17) + C5H5O3(1619) # Reaction 1712 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.651, -2.474e-06, -1.726e-06, -9.745e-07] - - [15.2, -1.091e-07, -7.61e-08, -4.296e-08] - - [0.07945, -5.139e-07, -3.586e-07, -2.024e-07] - - [0.03437, -2.526e-07, -1.762e-07, -9.949e-08] - - [0.02145, -1.564e-07, -1.091e-07, -6.162e-08] - - [9.218e-03, -8.802e-08, -6.142e-08, -3.467e-08] - note: |- - Reaction index: Chemkin #1713; RMG #84067 - PDep reaction: PDepNetwork #974 - Flux pairs: C5H6O3(1630), C5H5O3(1619); O2(16), hydroperoxyl(17); -- equation: C6H7O(1786) + PB8(20) <=> C6H8O(1955) + 2BF(1) # Reaction 1713 - rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.584} - note: |- - Reaction index: Chemkin #1714; RMG #84136 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C6H7O(1786), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R -- equation: C6H7O(1777) + PB8(20) <=> C6H8O(1955) + 2BF(1) # Reaction 1714 - rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1715; RMG #84137 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C6H7O(1777), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R -- equation: C6H7O(1786) + PB9(21) <=> C6H8O(1955) + 2BF(1) # Reaction 1715 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1716; RMG #84141 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C6H7O(1786), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + PB9(21) <=> C6H8O(1955) + 2BF(1) # Reaction 1716 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1717; RMG #84142 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C6H7O(1777), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + PB10(22) <=> C6H8O(1955) + 2BF(1) # Reaction 1717 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1718; RMG #84146 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C6H7O(1786), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + PB10(22) <=> C6H8O(1955) + 2BF(1) # Reaction 1718 - rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} - note: |- - Reaction index: Chemkin #1719; RMG #84147 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C6H7O(1777), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1) # Reaction 1719 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1720; RMG #84151 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1786), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + C8H13O(1335) <=> C6H8O(1955) + 2BF(1) # Reaction 1720 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1721; RMG #84152 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C6H7O(1777), C6H8O(1955); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: hydroperoxyl(17) + C6H8O(1809) <=> H2O2(28) + C6H7O(1786) # Reaction 1721 - rate-constant: {A: 2.743822e-03, b: 4.451, Ea: 7.588} - note: |- - Reaction index: Chemkin #1722; RMG #84160 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), H2O2(28); C6H8O(1809), C6H7O(1786); - Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: H2O2(28) + C6H7O(1325) <=> hydroperoxyl(17) + C6H8O(1809) # Reaction 1722 - rate-constant: {A: 1.773899, b: 3.328, Ea: 1.143} - note: |- - Reaction index: Chemkin #1723; RMG #84161 - Template reaction: H_Abstraction - Flux pairs: H2O2(28), hydroperoxyl(17); C6H7O(1325), C6H8O(1809); - Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: NC3H7(175) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809) # Reaction 1723 - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.107} - note: |- - Reaction index: Chemkin #1724; RMG #84197 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H8O(1809); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7(175) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809) # Reaction 1724 - rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1725; RMG #84198 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + C6H7O(1786) <=> C3H6(177) + C6H8O(1809) # Reaction 1725 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1726; RMG #84202 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H8O(1809); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: IC3H7(176) + C6H7O(1325) <=> C3H6(177) + C6H8O(1809) # Reaction 1726 - rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1727; RMG #84203 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: C8H11O(7414) <=> C8H11O(13262) # Reaction 1727 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1321, -1.068, -0.23, 0.02054] - - [7.722, 1.46, -0.2859, -7.456e-03] - - [-0.3068, 0.8004, -0.06221, -0.03783] - - [-0.2843, 0.3556, 0.02727, -0.02236] - - [-0.1231, 0.1558, 0.028, -3.13e-03] - - [-0.07839, 0.0742, 0.01456, 2.075e-03] - note: |- - Reaction index: Chemkin #1728; RMG #72004 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), C8H11O(13262); -- equation: 2BF_radical_0(2) <=> C8H11O(13262) # Reaction 1728 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.28, -2.389, -1.648, -0.07301] - - [17.2, 3.137, 0.4206, -0.1221] - - [-0.6942, 0.6838, 0.2353, 4.959e-03] - - [-0.2948, 0.4133, 0.07384, -5.374e-03] - - [-0.1428, 0.1903, 0.03302, -5.177e-03] - - [-0.1447, 0.01347, 0.02395, 3.682e-03] - note: |- - Reaction index: Chemkin #1729; RMG #72110 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), C8H11O(13262); -- equation: 2BF_radical_1(4) <=> C8H11O(13262) # Reaction 1729 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.32, -2.413, -1.544, -0.07467] - - [16.81, 3.226, 0.4137, -0.1143] - - [-0.6387, 0.6034, 0.198, 0.01473] - - [-0.2363, 0.3926, 0.06677, -1.84e-04] - - [-0.1846, 0.2354, 0.03543, -5.187e-03] - - [-0.1846, 0.04703, 0.02282, 5.26e-04] - note: |- - Reaction index: Chemkin #1730; RMG #72143 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), C8H11O(13262); -- equation: 2BF_radical_2(6) <=> C8H11O(13262) # Reaction 1730 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.51, -3.204, -1.219, -2.803e-04] - - [16.45, 3.122, 0.1836, -0.1072] - - [-0.7636, 0.7498, 0.1387, 6.067e-03] - - [-0.2808, 0.4153, 0.03524, 6.867e-03] - - [-0.1518, 0.2379, 0.01783, -0.0104] - - [-0.1546, 0.05883, 0.02107, -6.588e-03] - note: |- - Reaction index: Chemkin #1731; RMG #72176 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), C8H11O(13262); -- equation: 2BF_radical_3(8) <=> C8H11O(13262) # Reaction 1731 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.32, -3.313, -1.39, -0.05292] - - [21.59, 3.468, 0.2476, -0.1061] - - [-0.6938, 0.7073, 0.2038, 7.549e-03] - - [-0.1583, 0.3096, 0.0806, 2.211e-03] - - [-0.0839, 0.1721, 0.02114, -9.731e-04] - - [-0.1552, 0.05225, 6.155e-03, 2.549e-03] - note: |- - Reaction index: Chemkin #1732; RMG #72209 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), C8H11O(13262); -- equation: C8H11O(10) <=> C8H11O(13262) # Reaction 1732 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.457, -1.474, -1.459, -0.1097] - - [11.33, 2.975, 0.3795, -0.1108] - - [-0.7277, 0.555, 0.2299, 0.01849] - - [-0.2366, 0.3234, 0.07577, 1.759e-03] - - [-0.07179, 0.1779, 0.03378, -7.137e-03] - - [-0.1235, 0.02757, 0.0246, 1.644e-03] - note: |- - Reaction index: Chemkin #1733; RMG #72242 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), C8H11O(13262); -- equation: C8H11O(12) <=> C8H11O(13262) # Reaction 1733 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.569, -1.363, -1.577, -0.1316] - - [9.756, 2.78, 0.4642, -0.1037] - - [-0.4098, 0.4339, 0.1667, 0.01197] - - [-0.1635, 0.3275, 0.08124, 2.526e-03] - - [-0.1973, 0.2024, 0.05165, -2.598e-03] - - [-0.1922, 0.04134, 0.02685, 1.065e-03] - note: |- - Reaction index: Chemkin #1734; RMG #72275 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), C8H11O(13262); -- equation: C8H11O(14) <=> C8H11O(13262) # Reaction 1734 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.404, -2.331, -1.434, -0.01441] - - [9.775, 2.95, 0.2529, -0.1412] - - [-0.6452, 0.6918, 0.1924, -0.01325] - - [-0.2845, 0.3931, 0.06199, -5.142e-03] - - [-0.1995, 0.207, 0.02814, -6.039e-03] - - [-0.1777, 0.03804, 0.02344, 1.701e-03] - note: |- - Reaction index: Chemkin #1735; RMG #72308 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), C8H11O(13262); -- equation: C8H11O(1442) <=> C8H11O(13262) # Reaction 1735 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.41, -3.504, -1.315, 5.407e-03] - - [17.21, 3.25, 0.2247, -0.1212] - - [-0.5985, 0.7755, 0.1475, 4.094e-03] - - [-0.2564, 0.4351, 0.03725, 2.99e-03] - - [-0.1921, 0.2409, 0.02078, -7.923e-03] - - [-0.189, 0.05689, 0.02269, -3.765e-03] - note: |- - Reaction index: Chemkin #1736; RMG #72341 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), C8H11O(13262); -- equation: C8H11O(1433) <=> C8H11O(13262) # Reaction 1736 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.21, -3.695, -1.464, -0.05492] - - [15.95, 3.355, 0.2652, -0.1085] - - [-0.7722, 0.8257, 0.1724, 0.01072] - - [-0.2293, 0.469, 0.05559, 6.605e-03] - - [-0.1288, 0.2358, 0.02118, -7.56e-03] - - [-0.1621, 0.0413, 0.01756, -4.199e-03] - note: |- - Reaction index: Chemkin #1737; RMG #72374 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), C8H11O(13262); -- equation: C3H6(177) + C5H5O(1326) <=> C8H11O(13262) # Reaction 1737 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.28, -3.84, -1.443, -0.08774] - - [14.97, 3.324, 0.4448, -0.09949] - - [-0.5357, 0.551, 0.1898, 6.158e-03] - - [-0.1061, 0.3477, 0.07312, -5.007e-05] - - [-0.0635, 0.1947, 0.03813, -2.435e-03] - - [-0.1271, 0.02182, 0.02027, 1.423e-03] - note: |- - Reaction index: Chemkin #1738; RMG #72407 - PDep reaction: PDepNetwork #139 - Flux pairs: C3H6(177), C8H11O(13262); C5H5O(1326), C8H11O(13262); -- equation: C8H11O(1346) <=> C8H11O(13262) # Reaction 1738 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.583, -1.834, -1.248, -1.787e-03] - - [4.349, 2.989, 0.1667, -0.1541] - - [-0.5466, 0.6595, 0.1803, -0.01155] - - [-0.1967, 0.335, 0.06833, -5.064e-03] - - [-0.1388, 0.1704, 0.03614, -5.153e-03] - - [-0.129, 0.03143, 0.02685, 1.004e-03] - note: |- - Reaction index: Chemkin #1739; RMG #72440 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), C8H11O(13262); -- equation: C8H11O(1730) <=> C8H11O(13262) # Reaction 1739 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.051, -1.557, -1.185, -0.01673] - - [3.391, 3.047, 0.2265, -0.1396] - - [-0.6873, 0.6532, 0.2021, 2.585e-03] - - [-0.1915, 0.3225, 0.07277, 2.001e-03] - - [-0.08958, 0.1667, 0.03192, -4.216e-03] - - [-0.1158, 0.03354, 0.02182, -7.83e-04] - note: |- - Reaction index: Chemkin #1740; RMG #72473 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), C8H11O(13262); -- equation: C8H11O(3608) <=> C8H11O(13262) # Reaction 1740 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.307, -1.293, -1.096, 0.02895] - - [3.591, 2.615, 0.09044, -0.1589] - - [-0.4481, 0.6867, 0.1737, -0.02087] - - [-0.2038, 0.3147, 0.07018, -4.769e-03] - - [-0.135, 0.1612, 0.03626, -4.393e-03] - - [-0.116, 0.04045, 0.02989, 1.188e-03] - note: |- - Reaction index: Chemkin #1741; RMG #72506 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), C8H11O(13262); -- equation: C8H11O(3731) <=> C8H11O(13262) # Reaction 1741 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.291, -1.378, -0.689, 0.06627] - - [2.516, 2.557, -0.2331, -0.131] - - [-0.5276, 0.7844, 0.1357, -0.05792] - - [-0.2239, 0.2649, 0.08023, 9.796e-04] - - [-0.07186, 0.1301, 0.02724, 3.407e-03] - - [-0.07044, 0.05306, 0.01725, 7.871e-05] - note: |- - Reaction index: Chemkin #1742; RMG #72539 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), C8H11O(13262); -- equation: C8H11O(13262) <=> C8H11O(8514) # Reaction 1742 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.535, 0.4753, -0.1134, 4.85e-03] - - [6.895, 0.816, -0.1744, -1.09e-03] - - [-0.4424, 0.5288, -0.07422, -0.0154] - - [-0.2794, 0.2714, -3.839e-03, -0.0164] - - [-0.1605, 0.1246, 0.01639, -7.7e-03] - - [-0.09534, 0.06259, 0.01131, -5.064e-04] - note: |- - Reaction index: Chemkin #1743; RMG #86167 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), C8H11O(8514); -- equation: C8H11O(13262) <=> R1_44(40) + C7H8O(7420) # Reaction 1743 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.86, -1.372, -0.9975, -0.01037] - - [22.12, 2.231, 0.3442, -0.1751] - - [-0.3096, 0.3658, 0.2315, 0.03388] - - [-0.1642, 0.08751, 0.06063, 0.02805] - - [-0.07409, 0.1121, 0.02233, -1.599e-03] - - [-0.08386, 0.0494, 0.01961, 9.264e-04] - note: |- - Reaction index: Chemkin #1744; RMG #86279 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(7420); -- equation: C8H11O(13262) <=> H_rad(19) + C8H10O(1374) # Reaction 1744 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.69, -3.583, -1.518, -0.1067] - - [24.61, 3.636, 0.452, -0.1638] - - [-0.1001, 0.5034, 0.2839, 0.02159] - - [-0.08957, 0.2214, 0.1101, 0.01899] - - [-0.07833, 0.1467, 0.0407, 1.474e-03] - - [-0.1441, 4.112e-04, 0.0178, 6.219e-03] - note: |- - Reaction index: Chemkin #1745; RMG #86280 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1374); -- equation: C8H11O(13262) <=> C2H4(103) + C6H7O(1325) # Reaction 1745 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.1, -3.725, -1.638, -0.1136] - - [24.99, 3.566, 0.5362, -0.1579] - - [-0.2434, 0.5767, 0.2954, 0.0284] - - [-0.1179, 0.2487, 0.0869, 0.01114] - - [-0.07588, 0.1416, 0.03659, -2.528e-03] - - [-0.1399, 1.2e-03, 0.02202, 6.533e-03] - note: |- - Reaction index: Chemkin #1746; RMG #86281 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), C2H4(103); C8H11O(13262), C6H7O(1325); -- equation: C8H11O(13262) <=> H_rad(19) + C8H10O(1397) # Reaction 1746 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.51, -4.545, -1.22, -9.693e-03] - - [23.77, 3.769, 0.2495, -0.1563] - - [-0.3958, 0.7326, 0.1724, 0.01037] - - [-0.1355, 0.2806, 0.03871, 0.01141] - - [-0.08176, 0.1927, 0.0283, -0.01412] - - [-0.1482, 0.03989, 0.03238, -6.354e-03] - note: |- - Reaction index: Chemkin #1747; RMG #86282 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1397); -- equation: C8H11O(13262) <=> H_rad(19) + C8H10O(1422) # Reaction 1747 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.72, -4.475, -1.328, -0.04473] - - [24.46, 4.034, 0.2695, -0.18] - - [-0.4864, 0.7105, 0.2628, 0.02416] - - [-0.2764, 0.1559, 0.08113, 0.02003] - - [-0.09446, 0.1108, 0.01777, -3.841e-03] - - [-0.1038, 0.03226, 0.01077, -2.388e-04] - note: |- - Reaction index: Chemkin #1748; RMG #86284 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), H_rad(19); C8H11O(13262), C8H10O(1422); -- equation: C8H11O(13262) <=> R1_44(40) + C7H8O(1423) # Reaction 1748 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.05, -4.713, -1.226, 1.474e-03] - - [23.82, 3.743, 0.2297, -0.1626] - - [-0.3675, 0.7601, 0.1715, 8.385e-03] - - [-0.1257, 0.2963, 0.03791, 0.01249] - - [-0.07929, 0.2011, 0.02536, -0.01412] - - [-0.1481, 0.04564, 0.03109, -6.86e-03] - note: |- - Reaction index: Chemkin #1749; RMG #86285 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(1423); -- equation: C2H5(127) + C6H6O(1445) <=> C8H11O(13262) # Reaction 1749 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.85, -4.757, -1.371, -0.07263] - - [12.24, 3.811, 0.3338, -0.1152] - - [-0.3864, 0.6695, 0.181, 0.01523] - - [-0.2017, 0.2506, 0.06326, 8.635e-03] - - [-0.1239, 0.1425, 0.02553, -2.375e-03] - - [-0.1225, 0.03945, 0.01025, -2.303e-04] - note: |- - Reaction index: Chemkin #1750; RMG #113870 - PDep reaction: PDepNetwork #1728 - Flux pairs: C2H5(127), C8H11O(13262); C6H6O(1445), C8H11O(13262); -- equation: CO(108) + C5H5O2(14491) <=> CO(108) + C5H5O2(3323) # Reaction 1750 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-58.78, -0.05206, -0.0325, -0.01495] - - [56.62, 0.03781, 0.02069, 6.752e-03] - - [0.4455, -0.01626, -8.456e-03, -2.339e-03] - - [0.08873, 3.43e-03, 1.591e-03, 2.52e-04] - - [0.01764, 4.963e-04, 3.505e-04, 1.991e-04] - - [3.436e-04, 8.105e-04, 6.241e-04, 3.782e-04] - note: |- - Reaction index: Chemkin #1751; RMG #87344 - PDep reaction: PDepNetwork #1141 - Flux pairs: C5H5O2(14491), C5H5O2(3323); CO(108), CO(108); -- equation: C4H5(3388) <=> C4H5-N(188) # Reaction 1751 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.404, 1.461, -0.2453, -0.02864] - - [0.01443, 0.6233, 0.1334, -0.02552] - - [-0.06646, 0.04138, 0.07385, 0.0237] - - [-4.658e-03, -0.05992, 0.01985, 0.01272] - - [6.612e-03, -0.03831, -3.567e-03, 4.872e-03] - - [-5.505e-03, 1.288e-03, -0.01234, 2.332e-03] - note: |- - Reaction index: Chemkin #1752; RMG #87862 - PDep reaction: PDepNetwork #1147 - Flux pairs: C4H5(3388), C4H5-N(188); -- equation: C4H5(3388) <=> C4H5(3408) # Reaction 1752 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.083, 1.472, 0.2444, 0.06635] - - [4.593, 1.65, -0.02523, -0.1596] - - [-0.4176, -0.3657, -0.03609, 0.123] - - [-0.1539, -0.08922, 0.04986, 0.01792] - - [-0.04607, 0.01429, -0.01145, -0.01297] - - [-0.03416, 0.02556, -0.01163, -1.173e-03] - note: |- - Reaction index: Chemkin #1753; RMG #87861 - PDep reaction: PDepNetwork #1147 - Flux pairs: C4H5(3388), C4H5(3408); -- equation: C4H5(3388) <=> c-C4H5(852) # Reaction 1753 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.11, 0.1782, -0.3422, -0.03439] - - [1.884, 1.226, 0.0764, -0.01624] - - [-0.2989, 0.3397, 0.07505, 4.39e-03] - - [-0.2445, 0.02945, 0.03644, 4.785e-03] - - [-0.1134, -0.02381, 5.303e-03, 3.538e-03] - - [-0.03025, -0.01093, -5.267e-03, 1.304e-03] - note: |- - Reaction index: Chemkin #1754; RMG #87858 - PDep reaction: PDepNetwork #1147 - Flux pairs: C4H5(3388), c-C4H5(852); -- equation: C6H6O(2697) <=> C6H6O(1445) # Reaction 1754 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.477, 2.652, -0.06127, 4.264e-03] - - [-2.196, 0.8952, -0.02537, -8.564e-03] - - [-1.121, 0.3158, 0.03884, -4.581e-03] - - [-0.4625, 0.02751, 0.02131, 3.508e-03] - - [-0.1341, -0.02979, -1.235e-03, 1.916e-03] - - [-0.01387, -0.01663, -4.38e-03, -7.11e-04] - note: |- - Reaction index: Chemkin #1755; RMG #87986 - PDep reaction: PDepNetwork #1148 - Flux pairs: C6H6O(2697), C6H6O(1445); -- equation: O2(16) + C6H6O(1445) <=> O2(16) + C6H6O(2697) # Reaction 1755 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-41.07, -3.519e-06, -2.456e-06, -1.386e-06] - - [38.05, 2.172e-06, 1.516e-06, 8.556e-07] - - [0.1031, 3.998e-08, 2.79e-08, 1.575e-08] - - [-7.288e-04, -4.762e-09, -3.323e-09, -1.876e-09] - - [-0.0114, 7.715e-09, 5.383e-09, 3.039e-09] - - [-4.603e-03, 1.713e-09, 1.195e-09, 6.748e-10] - note: |- - Reaction index: Chemkin #1756; RMG #17368 - PDep reaction: PDepNetwork #200 - Flux pairs: C6H6O(1445), C6H6O(2697); O2(16), O2(16); -- equation: hydroperoxyl(17) + C6H6O(1445) <=> hydroperoxyl(17) + C6H6O(2697) # Reaction 1756 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.46, -2.095e-05, -1.462e-05, -8.252e-06] - - [26.82, -2.842e-05, -1.983e-05, -1.119e-05] - - [0.2971, -1.533e-05, -1.069e-05, -6.037e-06] - - [0.0394, -8.015e-06, -5.592e-06, -3.157e-06] - - [-0.01551, -3.356e-06, -2.342e-06, -1.322e-06] - - [-0.02041, -1.113e-06, -7.767e-07, -4.383e-07] - note: |- - Reaction index: Chemkin #1757; RMG #43419 - PDep reaction: PDepNetwork #313 - Flux pairs: C6H6O(1445), C6H6O(2697); hydroperoxyl(17), hydroperoxyl(17); -- equation: C6H7O(1777) <=> H_rad(19) + C6H6O(2697) # Reaction 1757 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.92, 0.8056, -0.4589, -0.04797] - - [26.42, 0.6949, 0.2085, -0.02676] - - [-0.9805, 0.2009, 0.04426, -0.01507] - - [-0.4792, 0.05045, 0.03735, 0.01228] - - [-0.2229, -2.329e-03, 0.01792, 0.01054] - - [-0.1051, -0.01716, -2.967e-03, 4.423e-03] - note: |- - Reaction index: Chemkin #1758; RMG #43704 - PDep reaction: PDepNetwork #427 - Flux pairs: C6H7O(1777), H_rad(19); C6H7O(1777), C6H6O(2697); -- equation: C6H7O(1786) <=> H_rad(19) + C6H6O(2697) # Reaction 1758 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-37.05, 1.911, -0.04839, -0.0166] - - [36.66, -0.1251, -0.06732, -0.02232] - - [0.07371, -0.02705, -0.01484, -4.705e-03] - - [-0.06015, 0.02916, 0.01302, 2.549e-03] - - [-0.01476, 0.02672, 0.01057, 4.872e-04] - - [-0.01516, 5.64e-03, 1.263e-03, -1.15e-03] - note: |- - Reaction index: Chemkin #1759; RMG #63161 - PDep reaction: PDepNetwork #99 - Flux pairs: C6H7O(1786), H_rad(19); C6H7O(1786), C6H6O(2697); -- equation: CH3O2(122) + C6H6O(1445) <=> CH3O2(122) + C6H6O(2697) # Reaction 1759 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.98, -1.526e-05, -1.065e-05, -6.01e-06] - - [27.14, -2.071e-05, -1.445e-05, -8.156e-06] - - [0.3032, -1.126e-05, -7.853e-06, -4.433e-06] - - [0.04162, -5.868e-06, -4.094e-06, -2.311e-06] - - [-0.01392, -2.445e-06, -1.706e-06, -9.628e-07] - - [-0.01873, -8.187e-07, -5.712e-07, -3.224e-07] - note: |- - Reaction index: Chemkin #1760; RMG #65812 - PDep reaction: PDepNetwork #668 - Flux pairs: C6H6O(1445), C6H6O(2697); CH3O2(122), CH3O2(122); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> H_rad(19) + C5H5O3(1619) # Reaction 1760 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.09, -0.2228, -0.1231, -0.04171] - - [12.8, 0.2296, 0.1211, 0.03562] - - [0.49, 8.04e-03, 9.886e-03, 8.181e-03] - - [0.1462, -0.01255, -6.366e-03, -1.419e-03] - - [0.05646, -5.074e-03, -3.253e-03, -1.469e-03] - - [0.02265, -9.394e-04, -8.103e-04, -5.562e-04] - note: |- - Reaction index: Chemkin #1761; RMG #88372 - PDep reaction: PDepNetwork #66 - Flux pairs: C5H5O(1326), C5H5O3(1619); hydroperoxyl(17), H_rad(19); -- equation: C8H13O2(2841) <=> C4H5O2(7484) + C4H8-1(270) # Reaction 1761 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.293, -1.029, -0.2325, 0.03021] - - [12.49, 1.241, -0.1378, -0.04103] - - [-0.05502, 0.65, 7.633e-03, -0.03434] - - [-0.1574, 0.2805, 0.03708, -8.617e-03] - - [-0.1986, 0.08085, 0.02934, 4.425e-03] - - [-0.1071, 9.432e-03, 0.01131, 6.092e-03] - note: |- - Reaction index: Chemkin #1762; RMG #41581 - PDep reaction: PDepNetwork #218 - Flux pairs: C8H13O2(2841), C4H5O2(7484); C8H13O2(2841), C4H8-1(270); -- equation: C4H5O2(7484) <=> CO(108) + C3H5O(6833) # Reaction 1762 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.853, 1.909, -0.04776, -0.01509] - - [1.044, 0.1017, 0.05291, 0.01562] - - [-0.203, -6.59e-03, -3.429e-03, -6.434e-04] - - [-0.09292, -3.18e-03, -1.553e-03, -2.17e-04] - - [-0.05522, -2.377e-03, -8.278e-04, 3.382e-05] - - [-0.01104, -1.263e-03, -5.386e-04, -1.611e-04] - note: |- - Reaction index: Chemkin #1763; RMG #88445 - PDep reaction: PDepNetwork #1149 - Flux pairs: C4H5O2(7484), CO(108); C4H5O2(7484), C3H5O(6833); -- equation: O(26) + C3H6(177) <=> H_rad(19) + H_rad(19) + CH2CHCHO(84) # Reaction 1763 - rate-constant: {A: 4.0e+07, b: 1.65, Ea: 0.327} - note: |- - Reaction index: Chemkin #1764; RMG #4297 - Library reaction: JetSurF2.0 - Flux pairs: C3H6(177), CH2CHCHO(84); O(26), H_rad(19); O(26), H_rad(19); -- equation: O(26) + CH2CHCHO(84) <=> CH2O(86) + CH2CO(107) # Reaction 1764 - rate-constant: {A: 1.9e+07, b: 1.8, Ea: 0.22} - note: |- - Reaction index: Chemkin #1765; RMG #4301 - Library reaction: JetSurF2.0 - Flux pairs: CH2CHCHO(84), CH2CO(107); O(26), CH2O(86); -- equation: O2(16) + C3H5O(6833) <=> hydroperoxyl(17) + CH2CHCHO(84) # Reaction 1765 - rate-constant: {A: 1.14418e+13, b: 0.0, Ea: 1.052} - note: |- - Reaction index: Chemkin #1766; RMG #88524 - Template reaction: Disproportionation - Flux pairs: C3H5O(6833), CH2CHCHO(84); O2(16), hydroperoxyl(17); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 - Multiplied by reaction path degeneracy 2.0 -- equation: C3H5O(6833) <=> H_rad(19) + CH2CHCHO(84) # Reaction 1766 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.905, 0.5626, -0.1126, 9.861e-03] - - [13.54, 0.7275, -0.07167, -0.01888] - - [-0.2239, 0.2948, 0.01898, -0.01527] - - [-0.1009, 0.06516, 0.02677, -1.868e-03] - - [-0.01821, -0.01007, 0.01116, 2.677e-03] - - [0.01044, -0.01827, 8.594e-04, 1.672e-03] - note: |- - Reaction index: Chemkin #1767; RMG #88541 - PDep reaction: PDepNetwork #1151 - Flux pairs: C3H5O(6833), H_rad(19); C3H5O(6833), CH2CHCHO(84); -- equation: CH2CHCHO(84) <=> CO(108) + C2H4(103) # Reaction 1767 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.16, 0.755, -0.2033, 0.02948] - - [22.39, 0.6803, -0.02755, -0.04774] - - [-0.4919, 0.2177, 0.04994, -0.01937] - - [-0.2482, 0.03195, 0.0307, 3.183e-03] - - [-0.1006, -0.0177, 7.25e-03, 6.175e-03] - - [-0.0317, -0.01886, -2.347e-03, 2.902e-03] - note: |- - Reaction index: Chemkin #1768; RMG #88570 - PDep reaction: PDepNetwork #1154 - Flux pairs: CH2CHCHO(84), CO(108); CH2CHCHO(84), C2H4(103); -- equation: C6H6O(1445) <=> C6H6O(15289) # Reaction 1768 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.64, -0.4281, -0.2844, -0.04619] - - [19.28, 0.9691, 0.03904, 6.498e-03] - - [-0.2614, 0.1791, -0.04853, 0.01837] - - [-0.1653, 0.1606, -0.03184, -8.948e-04] - - [-0.08647, 0.104, 6.374e-03, -4.549e-03] - - [-0.04269, 0.03071, 0.0124, -2.642e-03] - note: |- - Reaction index: Chemkin #1769; RMG #85139 - PDep reaction: PDepNetwork #191 - Flux pairs: C6H6O(1445), C6H6O(15289); -- equation: C3H5O(6833) + 2BF_radical_2(6) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1769 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.169} - note: |- - Reaction index: Chemkin #1770; RMG #88669 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), CH2CHCHO(84); C3H5O(6833), 2BF(1); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C3H5O(6833) + 2BF_radical_1(4) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1770 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.232} - note: |- - Reaction index: Chemkin #1771; RMG #88673 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C3H5O(6833), CH2CHCHO(84); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C3H5O(6833) + 2BF_radical_3(8) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1771 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 1.551} - note: |- - Reaction index: Chemkin #1772; RMG #88677 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C3H5O(6833), CH2CHCHO(84); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C3H5O(6833) + 2BF_radical_0(2) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1772 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1773; RMG #88681 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C3H5O(6833), CH2CHCHO(84); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C3H5O(6833) + C8H11O(10) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1773 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1774; RMG #88685 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C3H5O(6833), CH2CHCHO(84); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C3H5O(6833) + C8H11O(12) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1774 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1775; RMG #88689 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C3H5O(6833), CH2CHCHO(84); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C3H5O(6833) + C8H11O(14) <=> CH2CHCHO(84) + 2BF(1) # Reaction 1775 - rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1776; RMG #88693 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C3H5O(6833), CH2CHCHO(84); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS -- equation: C6H6O(1445) <=> C6H6O(15175) # Reaction 1776 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.15, 0.5116, -0.116, -0.04032] - - [19.9, 0.6513, -0.1628, 0.03784] - - [-0.02867, 0.2874, -0.1551, -6.075e-03] - - [-0.2114, 0.3134, -0.02689, -0.02976] - - [-0.1699, 0.1442, 0.04654, -8.554e-03] - - [-0.08241, 4.205e-03, 0.03269, 6.176e-03] - note: |- - Reaction index: Chemkin #1777; RMG #84800 - PDep reaction: PDepNetwork #191 - Flux pairs: C6H6O(1445), C6H6O(15175); -- equation: C6H6O(15175) <=> C6H6O(15289) # Reaction 1777 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.811, 2.053, -0.05239, -7.588e-03] - - [-0.4871, 0.1774, -0.04261, 0.01406] - - [-0.2004, 0.1278, -0.04206, 3.835e-03] - - [-0.1209, 0.08916, -0.02558, 2.099e-05] - - [-0.07146, 0.05274, -0.01138, -2.46e-03] - - [-0.03724, 0.02581, -2.324e-03, -3.112e-03] - note: |- - Reaction index: Chemkin #1778; RMG #88806 - PDep reaction: PDepNetwork #1166 - Flux pairs: C6H6O(15175), C6H6O(15289); -- equation: C2H4(103) + C2H4(103) <=> C[C]CC(4509) # Reaction 1778 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.42, 0.4607, -0.2414, -0.05791] - - [20.98, 1.141, 0.02001, 4.543e-03] - - [0.1876, 0.4209, 0.1154, 3.836e-04] - - [-0.1705, -0.0204, 0.05419, 0.01019] - - [-0.0898, -0.08455, -1.285e-03, 9.385e-03] - - [-0.01554, -0.02568, -7.893e-03, 2.288e-03] - note: |- - Reaction index: Chemkin #1779; RMG #25123 - PDep reaction: PDepNetwork #231 - Flux pairs: C2H4(103), C[C]CC(4509); C2H4(103), C[C]CC(4509); -- equation: C[C]CC(4509) <=> C4H8-1(270) # Reaction 1779 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.528, 2.217, -0.0226, -2.262e-03] - - [-0.9241, 0.3955, -0.03517, -3.926e-03] - - [-0.5298, 0.2905, -0.01609, -4.341e-03] - - [-0.3414, 0.168, 1.608e-03, -3.63e-03] - - [-0.1972, 0.06993, 9.768e-03, -1.656e-03] - - [-0.09622, 0.01369, 8.572e-03, 3.578e-04] - note: |- - Reaction index: Chemkin #1780; RMG #88930 - PDep reaction: PDepNetwork #1167 - Flux pairs: C[C]CC(4509), C4H8-1(270); -- equation: C6H6O(1445) <=> C6H6O(14760) # Reaction 1780 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.56, 1.257, -0.2193, -0.03861] - - [19.52, 0.6468, 0.09898, -6.41e-03] - - [-0.1559, 0.04158, -2.876e-03, 0.03378] - - [-0.2424, 0.124, -0.0407, 0.01904] - - [-0.1728, 0.1258, -0.01907, 2.562e-03] - - [-0.08535, 0.05578, -3.665e-04, -6.324e-03] - note: |- - Reaction index: Chemkin #1781; RMG #83508 - PDep reaction: PDepNetwork #191 - Flux pairs: C6H6O(1445), C6H6O(14760); -- equation: C6H6O(14760) <=> C6H6O(15289) # Reaction 1781 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.075, 1.342, -0.231, -0.02618] - - [1.349, 0.8782, 0.02425, -0.0152] - - [-0.3316, 0.2556, 3.005e-03, 6.781e-03] - - [-0.2186, 0.135, -1.887e-03, 2.482e-03] - - [-0.1322, 0.06483, 4.382e-03, 4.96e-04] - - [-0.05852, 0.01921, 3.997e-03, -6.71e-05] - note: |- - Reaction index: Chemkin #1782; RMG #89057 - PDep reaction: PDepNetwork #1168 - Flux pairs: C6H6O(14760), C6H6O(15289); -- equation: C6H6O(15175) <=> C6H6O(14760) # Reaction 1782 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.934, 2.771, -0.1807, -0.0207] - - [0.843, -0.02479, 0.06493, 3.871e-03] - - [0.2343, -0.1517, -0.05654, 0.0295] - - [-0.03022, 0.1294, -0.09171, 7.406e-03] - - [-0.1592, 0.1951, -0.03417, -0.01773] - - [-0.121, 0.09522, 0.02651, -0.02233] - note: |- - Reaction index: Chemkin #1783; RMG #88804 - PDep reaction: PDepNetwork #1166 - Flux pairs: C6H6O(15175), C6H6O(14760); -- equation: C5H5O2(3323) <=> C5H5O2(14579) # Reaction 1783 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.305, 0.4791, -0.3571, -0.08178] - - [3.941, 1.102, -0.1215, -0.01372] - - [-0.4149, 0.4312, 0.02891, -8.977e-03] - - [-0.2934, 0.1121, 0.0259, 5.332e-03] - - [-0.1687, 0.03863, 3.407e-03, 3.774e-03] - - [-0.08345, 0.01895, 6.614e-06, -1.068e-03] - note: |- - Reaction index: Chemkin #1784; RMG #82733 - PDep reaction: PDepNetwork #1019 - Flux pairs: C5H5O2(3323), C5H5O2(14579); -- equation: C5H5O2(14579) <=> C5H5O2(14491) # Reaction 1784 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.3764, 0.8937, -0.1537, 4.648e-03] - - [9.75, 0.6558, 3.55e-03, -0.02119] - - [-0.8792, 0.2641, -5.368e-04, 6.672e-04] - - [-0.2966, 0.08503, 9.842e-04, -1.07e-03] - - [-0.07992, 0.02488, -1.547e-03, -6.323e-04] - - [-0.014, 5.633e-03, -2.674e-04, -8.226e-04] - note: |- - Reaction index: Chemkin #1785; RMG #89555 - PDep reaction: PDepNetwork #1170 - Flux pairs: C5H5O2(14579), C5H5O2(14491); -- equation: C5H5O2(14481) <=> C5H5O2(14579) # Reaction 1785 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.613, 1.304, -0.3029, -0.06958] - - [0.3723, 0.7692, 0.01873, -4.651e-03] - - [-0.3701, 0.2118, 7.735e-03, 0.01433] - - [-0.281, 0.08331, 1.311e-03, 6.793e-03] - - [-0.1573, 0.03075, 1.495e-03, 2.018e-03] - - [-0.06599, 3.015e-03, 2.475e-03, 8.718e-05] - note: |- - Reaction index: Chemkin #1786; RMG #84013 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), C5H5O2(14579); -- equation: C5H5O2(14579) <=> O(26) + C5H5O(1347) # Reaction 1786 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-54.04, 1.988, -8.575e-03, -4.785e-03] - - [45.93, 3.924e-04, 2.707e-04, 1.494e-04] - - [-0.9699, 1.059e-03, 7.353e-04, 4.116e-04] - - [-0.302, -3.827e-04, -2.668e-04, -1.503e-04] - - [-0.09364, -5.552e-04, -3.865e-04, -2.171e-04] - - [-0.07344, -3.683e-05, -2.586e-05, -1.478e-05] - note: |- - Reaction index: Chemkin #1787; RMG #89602 - PDep reaction: PDepNetwork #1170 - Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1347); -- equation: O2(16) + C5H5O2(14579) <=> C5H5O4(16142) # Reaction 1787 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.47, -4.833e-05, -3.372e-05, -1.903e-05] - - [19.93, 2.543e-05, 1.774e-05, 1.002e-05] - - [-1.726, 2.63e-06, 1.835e-06, 1.036e-06] - - [-0.6075, 1.293e-05, 9.021e-06, 5.092e-06] - - [-0.2417, 8.645e-06, 6.032e-06, 3.405e-06] - - [-0.0929, 1.425e-06, 9.94e-07, 5.611e-07] - note: |- - Reaction index: Chemkin #1788; RMG #89773 - PDep reaction: PDepNetwork #1172 - Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); -- equation: O2(16) + C5H5O2(14579) <=> C5H5O4(16142) # Reaction 1788 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.87, 0.7474, -0.1641, 1.388e-04] - - [-0.7892, 0.8311, -0.07449, -0.04931] - - [-0.2721, 0.2032, 0.05174, -0.0222] - - [-0.05666, -1.992e-03, 0.03691, 5.044e-03] - - [-0.02323, -5.863e-03, 0.01134, 6.437e-03] - - [-0.02696, 0.01015, 5.696e-03, 2.149e-03] - note: |- - Reaction index: Chemkin #1789; RMG #89872 - PDep reaction: PDepNetwork #1171 - Flux pairs: O2(16), C5H5O4(16142); C5H5O2(14579), C5H5O4(16142); -- equation: C8H12O2(2847) <=> C8H12O2(3499) # Reaction 1789 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.439, -0.09629, -0.2691, -0.04987] - - [13.83, 0.8659, 0.02319, 0.02206] - - [-0.4298, 0.4024, -0.05193, 0.01663] - - [-0.3844, 0.2794, -0.0106, -1.125e-03] - - [-0.2791, 0.141, 0.01293, -2.527e-03] - - [-0.1754, 0.0374, 0.01284, -1.807e-03] - note: |- - Reaction index: Chemkin #1790; RMG #20435 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), C8H12O2(3499); -- equation: C8H12O2(2871) <=> C8H12O2(3499) # Reaction 1790 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.301, 0.4893, -0.02549, -8.846e-03] - - [12.91, 0.5963, -0.0868, 0.02679] - - [-0.3947, 0.5035, -0.06191, -0.01343] - - [-0.3975, 0.3476, -3.136e-04, -0.01188] - - [-0.2533, 0.1747, 0.01705, -7.315e-03] - - [-0.1326, 0.07169, 0.01829, -6.013e-03] - note: |- - Reaction index: Chemkin #1791; RMG #20530 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), C8H12O2(3499); -- equation: C8H12O2(3210) <=> C8H12O2(3499) # Reaction 1791 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.23, 0.17, -0.05152, 2.799e-03] - - [13.04, 0.3909, -0.1077, 7.504e-03] - - [0.02361, 0.3731, -0.07442, -2.791e-03] - - [-0.1532, 0.2333, -0.01744, -8.086e-03] - - [-0.128, 0.09706, 5.696e-03, -3.832e-03] - - [-0.07069, 0.03306, 4.602e-03, -2.188e-03] - note: |- - Reaction index: Chemkin #1792; RMG #20751 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), C8H12O2(3499); -- equation: C8H12O2(3189) <=> C8H12O2(3499) # Reaction 1792 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.709, 2.158, -0.05082, 2.205e-03] - - [-0.4705, 0.3601, -0.09667, 6.634e-03] - - [-0.2693, 0.3429, -0.07301, -2.46e-03] - - [-0.2109, 0.2281, -0.01977, -7.858e-03] - - [-0.1326, 0.09486, 6.994e-03, -5.254e-03] - - [-0.0681, 0.02668, 7.147e-03, -2.305e-03] - note: |- - Reaction index: Chemkin #1793; RMG #22496 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), C8H12O2(3499); -- equation: C8H12O2(3601) <=> C8H12O2(3499) # Reaction 1793 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.927, 1.926, -0.08074, -1.293e-03] - - [1.82, 0.4683, -9.672e-03, 8.642e-03] - - [-0.4755, 0.1603, -0.06851, 2.002e-03] - - [-0.1627, 0.1754, -0.0401, -1.978e-03] - - [-0.1593, 0.1274, -0.0122, -3.805e-03] - - [-0.1037, 0.06328, 2.889e-03, -3.374e-03] - note: |- - Reaction index: Chemkin #1794; RMG #22915 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), C8H12O2(3499); -- equation: C8H12O2(3525) <=> C8H12O2(3499) # Reaction 1794 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.106, -0.9635, -0.1248, -4.765e-03] - - [14.8, 1.387, -0.197, 1.924e-03] - - [-0.2642, 0.7939, -0.02692, -0.03801] - - [-0.2869, 0.3313, 0.052, -8.767e-03] - - [-0.17, 0.1155, 0.0267, 8.258e-03] - - [-0.1349, 0.05498, 5.438e-03, 1.01e-03] - note: |- - Reaction index: Chemkin #1795; RMG #24259 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), C8H12O2(3499); -- equation: C8H12O2(4192) <=> C8H12O2(3499) # Reaction 1795 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.389, -2.203, -0.2276, 9.201e-03] - - [14.89, 2.229, -0.2652, -2.543e-03] - - [-0.8365, 0.7774, -2.257e-03, -0.02995] - - [-0.5481, 0.1166, 0.02595, 2.371e-04] - - [-0.1582, 0.03068, -0.01169, 2.819e-03] - - [-0.04565, 0.05442, -0.0114, -2.053e-03] - note: |- - Reaction index: Chemkin #1796; RMG #25518 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), C8H12O2(3499); -- equation: C8H12O2(3499) <=> CO(108) + C7H12O(3335) # Reaction 1796 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.1, -1.378, -0.1301, -2.687e-04] - - [26.86, 1.093, -0.1409, 5.387e-04] - - [-0.01341, 0.5846, -0.03425, -0.02256] - - [-0.3608, 0.2124, 0.04099, -0.01507] - - [-0.1774, 0.04221, 0.03707, 2.427e-03] - - [-0.04261, 0.01477, 6.878e-03, 9.691e-03] - note: |- - Reaction index: Chemkin #1797; RMG #90797 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), CO(108); C8H12O2(3499), C7H12O(3335); -- equation: H2O(27) + C8H10O(1422) <=> C8H12O2(3499) # Reaction 1797 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.05, -0.7576, -0.3696, -9.221e-03] - - [20.99, 1.592, 5.75e-04, -0.03441] - - [-0.3045, 0.41, 4.565e-03, -9.39e-03] - - [-0.29, 0.05851, 0.02872, 1.946e-03] - - [-0.1305, -0.01511, 0.02513, -2.875e-03] - - [-0.05382, -3.532e-03, 0.01692, -3.153e-03] - note: |- - Reaction index: Chemkin #1798; RMG #62416 - PDep reaction: PDepNetwork #798 - Flux pairs: H2O(27), C8H12O2(3499); C8H10O(1422), C8H12O2(3499); -- equation: C8H12O2(3499) <=> C8H12O2(3461) # Reaction 1798 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.89, 1.216, -0.3604, -0.03472] - - [17.53, 1.369, 0.09489, 9.947e-03] - - [-0.4966, 0.1576, -0.01211, 0.03403] - - [-0.3595, 0.06837, -0.03502, 9.024e-03] - - [-0.2022, 0.05574, 4.306e-03, -7.083e-03] - - [-0.1258, 1.659e-03, 0.01637, -5.446e-03] - note: |- - Reaction index: Chemkin #1799; RMG #90791 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), C8H12O2(3461); -- equation: C8H12O2(3499) <=> C8H12O2(3585) # Reaction 1799 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.57, 0.8141, -0.3704, 2.605e-03] - - [20.39, 1.82, -3.328e-03, -0.04731] - - [-0.4391, 0.4106, -1.631e-03, -6.17e-04] - - [-0.3911, 0.0837, 7.126e-03, 1.383e-03] - - [-0.1635, 0.0124, 0.01914, -2.054e-03] - - [-0.0579, 2.171e-03, 0.01702, -4.107e-03] - note: |- - Reaction index: Chemkin #1800; RMG #90794 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), C8H12O2(3585); -- equation: C8H12O2(3499) <=> OH(18) + 2BF_radical_3(8) # Reaction 1800 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.57, 0.3416, -0.135, -0.01219] - - [24.32, 0.7773, -0.07822, 0.01864] - - [-0.4413, 0.3723, -0.04248, -0.02301] - - [-0.2228, 0.138, 0.03569, -0.02081] - - [-0.08938, 9.723e-03, 0.04422, -7.319e-03] - - [-0.04029, -0.0145, 0.02022, 4.006e-03] - note: |- - Reaction index: Chemkin #1801; RMG #90795 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), OH(18); C8H12O2(3499), 2BF_radical_3(8); -- equation: C8H12O2(3499) <=> OH(18) + C8H11O(14) # Reaction 1801 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.58, 1.651, -0.1634, -0.04347] - - [33.92, -0.2261, -0.07726, 3.903e-03] - - [-0.9432, 0.08676, 0.02552, -1.359e-03] - - [-0.3554, 0.1816, 0.05517, -5.177e-03] - - [-0.239, 0.0672, 0.02256, -8.756e-04] - - [-0.1117, -0.01873, 4.203e-03, 6.846e-03] - note: |- - Reaction index: Chemkin #1802; RMG #90796 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), OH(18); C8H12O2(3499), C8H11O(14); -- equation: C8H12O2(3499) <=> NC3H7(175) + C5H5O2(3323) # Reaction 1802 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-29.71, -1.244, -0.1387, 3.381e-03] - - [28.08, 1.185, -0.1488, -7.358e-03] - - [-0.3293, 0.5804, -0.01541, -0.02458] - - [-0.4214, 0.1931, 0.04427, -0.01018] - - [-0.1933, 0.04357, 0.03012, 6.002e-03] - - [-0.05316, 0.02137, 3.536e-03, 9.075e-03] - note: |- - Reaction index: Chemkin #1803; RMG #90798 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), NC3H7(175); C8H12O2(3499), C5H5O2(3323); -- equation: C8H12O2(3499) <=> OH(18) + C8H11O(1346) # Reaction 1803 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-46.05, 1.907, -0.05276, -0.02017] - - [39.85, -0.1064, -0.05713, -0.01833] - - [-1.271, -0.02028, -0.01065, -3.088e-03] - - [-0.07871, 0.04054, 0.02021, 5.13e-03] - - [-0.1685, 0.06024, 0.03062, 8.397e-03] - - [-0.1656, 0.03341, 0.01621, 3.693e-03] - note: |- - Reaction index: Chemkin #1804; RMG #90799 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), OH(18); C8H12O2(3499), C8H11O(1346); -- equation: P1_44(41) + C6H7O(1786) <=> R1_44(40) + C6H8O(1809) # Reaction 1804 - rate-constant: {A: 0.0424, b: 4.34, Ea: 24.9} - note: |- - Reaction index: Chemkin #1805; RMG #91250 - Template reaction: H_Abstraction - Flux pairs: P1_44(41), R1_44(40); C6H7O(1786), C6H8O(1809); - From training reaction 830 used for C_methane;C_rad/H/CdCs - Exact match found for rate rule [C_methane;C_rad/H/CdCs] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 4.0 - family: H_Abstraction -- equation: R1_44(40) + C6H8O(1809) <=> P1_44(41) + C6H7O(1325) # Reaction 1805 - rate-constant: {A: 6.0e+12, b: 0.0, Ea: 12.62} - note: |- - Reaction index: Chemkin #1806; RMG #91251 - Template reaction: H_Abstraction - Flux pairs: R1_44(40), P1_44(41); C6H8O(1809), C6H7O(1325); - From training reaction 114 used for C/H3/Cs;C_methyl - Exact match found for rate rule [C/H3/Cs;C_methyl] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 3.0 - family: H_Abstraction -- equation: H_rad(19) + C7H13O(10279) <=> H2(23) + C7H12O(3335) # Reaction 1806 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.227} - note: |- - Reaction index: Chemkin #1807; RMG #91814 - Template reaction: Disproportionation - Flux pairs: H_rad(19), H2(23); C7H13O(10279), C7H12O(3335); - Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -- equation: C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1807 - duplicate: true - rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} - note: |- - Reaction index: Chemkin #1808; RMG #93434 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1325) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1808 - rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} - note: |- - Reaction index: Chemkin #1809; RMG #93435 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1325), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- - Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C6H7O(1777) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1809 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1810; RMG #93439 - Template reaction: Disproportionation - Flux pairs: C6H7O(1777), C6H8O(1809); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1777) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1810 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #1811; RMG #93440 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1777), C6H6O(1445); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C6H7O(1786) + C6H7O(1786) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1811 - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1812; RMG #93444 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H8O(1809); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: C6H7O(1786) + C6H7O(1325) <=> C6H6O(1445) + C6H8O(1809) # Reaction 1812 - duplicate: true - rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1813; RMG #93445 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H8O(1809); C6H7O(1786), C6H6O(1445); - Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: OH(18) + C6H7O(1325) <=> H2O(27) + C6H6O(1445) # Reaction 1813 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1814; RMG #93709 - Template reaction: Disproportionation - Flux pairs: C6H7O(1325), C6H6O(1445); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C6H7O(1777) <=> H2O(27) + C6H6O(1445) # Reaction 1814 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1815; RMG #93710 - Template reaction: Disproportionation - Flux pairs: C6H7O(1777), C6H6O(1445); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C6H7O(1786) <=> H2O(27) + C6H6O(1445) # Reaction 1815 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 2.315} - note: |- - Reaction index: Chemkin #1816; RMG #93711 - Template reaction: Disproportionation - Flux pairs: C6H7O(1786), C6H6O(1445); OH(18), H2O(27); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: R1_44(40) + C8H13O2(2692) <=> P1_44(41) + C8H12O2(3210) # Reaction 1816 - rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.229} - note: |- - Reaction index: Chemkin #1817; RMG #93718 - Template reaction: Disproportionation - Flux pairs: R1_44(40), P1_44(41); C8H13O2(2692), C8H12O2(3210); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -- equation: R1_44(40) + C8H13O2(2841) <=> P1_44(41) + C8H12O2(3210) # Reaction 1817 - rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.269} - note: |- - Reaction index: Chemkin #1818; RMG #93719 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); R1_44(40), P1_44(41); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -- equation: R1_44(40) + C7H13O(10279) <=> P1_44(41) + C7H12O(3335) # Reaction 1818 - rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.146} - note: |- - Reaction index: Chemkin #1819; RMG #93811 - Template reaction: Disproportionation - Flux pairs: R1_44(40), P1_44(41); C7H13O(10279), C7H12O(3335); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C -- equation: O2(16) + C5H5O(1326) <=> O(26) + C5H5O2(1649) # Reaction 1819 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.242, -3.361e-04, -2.32e-04, -1.291e-04] - - [15.83, -2.777e-04, -1.906e-04, -1.05e-04] - - [0.1314, -2.433e-04, -1.686e-04, -9.407e-05] - - [0.04259, -1.222e-04, -8.567e-05, -4.843e-05] - - [6.659e-03, -2.649e-05, -1.955e-05, -1.164e-05] - - [-7.303e-04, 2.252e-05, 1.48e-05, 7.76e-06] - note: |- - Reaction index: Chemkin #1820; RMG #8992 - PDep reaction: PDepNetwork #48 - Flux pairs: C5H5O(1326), C5H5O2(1649); O2(16), O(26); -- equation: C5H5O3(1621) <=> O(26) + C5H5O2(1649) # Reaction 1820 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.56, 2.0, -2.37e-04, -1.317e-04] - - [20.79, -2.99e-04, -2.05e-04, -1.129e-04] - - [0.1946, -2.478e-04, -1.715e-04, -9.548e-05] - - [0.07909, -1.219e-04, -8.537e-05, -4.815e-05] - - [-0.03274, -2.105e-05, -1.576e-05, -9.474e-06] - - [-0.05709, 2.918e-05, 1.937e-05, 1.03e-05] - note: |- - Reaction index: Chemkin #1821; RMG #9881 - PDep reaction: PDepNetwork #89 - Flux pairs: C5H5O3(1621), O(26); C5H5O3(1621), C5H5O2(1649); -- equation: C5H5O3(1619) <=> O(26) + C5H5O2(1649) # Reaction 1821 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.3, 1.944, -0.03754, -0.01985] - - [21.74, 0.01781, 0.01193, 6.197e-03] - - [0.396, 0.01031, 6.852e-03, 3.519e-03] - - [-0.1002, 0.01053, 6.842e-03, 3.345e-03] - - [-0.2474, 9.474e-04, 5.599e-04, 2.148e-04] - - [-0.219, -5.541e-03, -3.627e-03, -1.8e-03] - note: |- - Reaction index: Chemkin #1822; RMG #10376 - PDep reaction: PDepNetwork #86 - Flux pairs: C5H5O3(1619), O(26); C5H5O3(1619), C5H5O2(1649); -- equation: C5H5O3(1620) <=> O(26) + C5H5O2(1649) # Reaction 1822 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.07, 1.997, -2.243e-03, -1.258e-03] - - [24.33, -2.807e-03, -1.953e-03, -1.096e-03] - - [-1.071, -2.516e-04, -1.74e-04, -9.659e-05] - - [-0.1724, 5.621e-04, 3.887e-04, 2.155e-04] - - [-0.1727, 3.683e-04, 2.547e-04, 1.413e-04] - - [-0.06519, 3.285e-06, 1.65e-06, 2.404e-07] - note: |- - Reaction index: Chemkin #1823; RMG #10476 - PDep reaction: PDepNetwork #95 - Flux pairs: C5H5O3(1620), O(26); C5H5O3(1620), C5H5O2(1649); -- equation: C5H5O3(1765) <=> O(26) + C5H5O2(1649) # Reaction 1823 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.06, 1.975, -0.01751, -9.66e-03] - - [26.69, -7.162e-03, -4.918e-03, -2.69e-03] - - [-1.037, 1.436e-03, 9.738e-04, 5.193e-04] - - [-0.3793, 6.608e-03, 4.497e-03, 2.415e-03] - - [-0.3756, 6.139e-03, 4.176e-03, 2.241e-03] - - [-0.2103, 1.632e-03, 1.106e-03, 5.891e-04] - note: |- - Reaction index: Chemkin #1824; RMG #33316 - PDep reaction: PDepNetwork #375 - Flux pairs: C5H5O3(1765), O(26); C5H5O3(1765), C5H5O2(1649); -- equation: hydroperoxyl(17) + C5H5O(1326) <=> OH(18) + C5H5O2(1649) # Reaction 1824 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.38, -0.9871, -0.1383, 7.167e-03] - - [1.037, 0.9252, 0.04441, -0.03153] - - [8.846e-03, 0.138, 0.07515, 3.625e-03] - - [-0.1021, -0.07021, 0.01247, 0.01013] - - [-0.04141, -0.05214, -0.01266, 2.135e-03] - - [-7.187e-03, -0.01287, -8.82e-03, -1.485e-03] - note: |- - Reaction index: Chemkin #1825; RMG #48487 - PDep reaction: PDepNetwork #58 - Flux pairs: C5H5O(1326), C5H5O2(1649); hydroperoxyl(17), OH(18); -- equation: C5H5O3(1665) <=> O(26) + C5H5O2(1649) # Reaction 1825 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.64, 1.709, -0.1676, -0.06278] - - [17.62, 0.07669, 0.04291, 0.01434] - - [0.1228, 0.03086, 0.01849, 7.491e-03] - - [-0.07863, 0.05121, 0.02584, 6.443e-03] - - [-0.09944, 0.038, 0.01889, 4.461e-03] - - [-0.04893, 0.01224, 6.296e-03, 1.767e-03] - note: |- - Reaction index: Chemkin #1826; RMG #78611 - PDep reaction: PDepNetwork #957 - Flux pairs: C5H5O3(1665), O(26); C5H5O3(1665), C5H5O2(1649); -- equation: C5H6O3(1629) <=> OH(18) + C5H5O2(1649) # Reaction 1826 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.44, 1.658, -0.128, -0.0127] - - [20.41, 0.5361, 0.1896, 7.447e-03] - - [-1.921, -0.2821, -0.09642, 8.53e-04] - - [-0.9912, 0.07668, 0.03739, 0.01048] - - [0.07036, 0.04203, -1.611e-03, -0.01676] - - [-0.03482, -0.08751, -0.0258, 6.083e-03] - note: |- - Reaction index: Chemkin #1827; RMG #81705 - PDep reaction: PDepNetwork #928 - Flux pairs: C5H6O3(1629), OH(18); C5H6O3(1629), C5H5O2(1649); -- equation: C5H6O3(1630) <=> OH(18) + C5H5O2(1649) # Reaction 1827 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.592, 0.5027, -0.07184, 3.445e-03] - - [14.53, 0.741, -0.06096, -0.01116] - - [-0.7803, 0.3464, 0.01066, -0.01045] - - [-0.2944, 0.09021, 0.02266, -1.09e-03] - - [-0.08047, -5.037e-03, 8.854e-03, 2.637e-03] - - [-6.146e-03, -0.0165, -1.057e-03, 1.29e-03] - note: |- - Reaction index: Chemkin #1828; RMG #82020 - PDep reaction: PDepNetwork #970 - Flux pairs: C5H6O3(1630), OH(18); C5H6O3(1630), C5H5O2(1649); -- equation: C5H5O2(1649) <=> C5H5O2(3323) # Reaction 1828 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.49, 2.15, -0.1389, -0.04165] - - [2.618, 0.7194, 0.0215, 0.01784] - - [-0.3459, 0.3306, 0.03861, 8.499e-03] - - [-0.3096, 0.1588, 0.0316, -2.73e-03] - - [-0.1691, 0.05812, 0.01638, -4.451e-03] - - [-0.06919, 4.34e-03, 2.184e-03, 4.542e-04] - note: |- - Reaction index: Chemkin #1829; RMG #94134 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), C5H5O2(3323); -- equation: C5H5O2(1649) <=> C5H5O2(14491) # Reaction 1829 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.055, 0.6036, -0.3686, -0.08426] - - [2.601, 1.422, 0.06299, -1.456e-03] - - [-0.7617, 0.489, 0.1126, 9.714e-04] - - [-0.3846, 0.1356, 0.05386, 2.878e-03] - - [-0.06451, 0.01845, 0.01035, 1.096e-03] - - [0.03099, -0.01559, -6.099e-03, 1.944e-03] - note: |- - Reaction index: Chemkin #1830; RMG #94245 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), C5H5O2(14491); -- equation: C5H5O2(1649) <=> C5H5O2(14481) # Reaction 1830 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.351, 1.962, -0.221, -0.09098] - - [3.476, 0.919, 0.0366, 0.05525] - - [-0.4687, 0.3745, 0.06476, 0.01121] - - [-0.3482, 0.1436, 0.04315, -4.643e-03] - - [-0.1108, 0.04539, 0.01538, -3.706e-03] - - [-0.02078, 1.103e-03, -1.766e-03, 7.357e-04] - note: |- - Reaction index: Chemkin #1831; RMG #94246 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), C5H5O2(14481); -- equation: C5H5O2(1649) <=> C5H5O2(14579) # Reaction 1831 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.808, 0.6027, -0.3723, -0.08417] - - [3.143, 1.423, 0.06286, 1.759e-03] - - [-0.5801, 0.4864, 0.1137, 4.556e-03] - - [-0.3523, 0.1329, 0.05476, 5.919e-03] - - [-0.06623, 0.01754, 0.01165, 3.716e-03] - - [0.02733, -0.01479, -4.306e-03, 4.234e-03] - note: |- - Reaction index: Chemkin #1832; RMG #94118 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), C5H5O2(14579); -- equation: C5H5O2(3323) <=> O(26) + C5H5O(1326) # Reaction 1832 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.97, 1.938, -0.03696, -0.01504] - - [27.25, 0.01545, 8.03e-03, 2.247e-03] - - [-0.4162, 0.01059, 5.543e-03, 1.368e-03] - - [-0.4381, 9.645e-03, 6.479e-03, 3.31e-03] - - [-0.2815, 6.187e-03, 4.343e-03, 2.437e-03] - - [-0.1113, 2.278e-03, 1.489e-03, 7.512e-04] - note: |- - Reaction index: Chemkin #1833; RMG #93907 - PDep reaction: PDepNetwork #1019 - Flux pairs: C5H5O2(3323), O(26); C5H5O2(3323), C5H5O(1326); -- equation: C5H5O2(14491) <=> O(26) + C5H5O(1326) # Reaction 1833 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-45.12, 1.947, -0.03645, -0.01974] - - [38.86, 0.01398, 0.01014, 6.008e-03] - - [-0.572, -9.428e-04, -2.297e-04, 2.363e-04] - - [-0.3342, 6.168e-03, 4.321e-03, 2.405e-03] - - [-0.1012, 6.879e-03, 4.645e-03, 2.438e-03] - - [5.256e-03, 3.058e-03, 1.963e-03, 9.303e-04] - note: |- - Reaction index: Chemkin #1834; RMG #93924 - PDep reaction: PDepNetwork #1023 - Flux pairs: C5H5O2(14491), O(26); C5H5O2(14491), C5H5O(1326); -- equation: C5H5O2(14481) <=> O(26) + C5H5O(1326) # Reaction 1834 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.13, 1.953, -0.03223, -0.01752] - - [26.63, 0.0123, 8.726e-03, 5.002e-03] - - [-0.5761, -1.711e-03, -9.008e-04, -2.496e-04] - - [-0.4433, 5.22e-03, 3.64e-03, 2.02e-03] - - [-0.2135, 5.863e-03, 3.987e-03, 2.128e-03] - - [-0.06308, 2.626e-03, 1.726e-03, 8.638e-04] - note: |- - Reaction index: Chemkin #1835; RMG #93941 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), O(26); C5H5O2(14481), C5H5O(1326); -- equation: C5H5O2(14579) <=> O(26) + C5H5O(1326) # Reaction 1835 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-44.2, 1.953, -0.03226, -0.01758] - - [39.04, 0.02673, 0.01858, 0.01038] - - [-0.03362, 7.249e-03, 5.134e-03, 2.959e-03] - - [-0.04783, 8.617e-03, 5.821e-03, 3.078e-03] - - [0.05657, 5.073e-03, 3.319e-03, 1.646e-03] - - [0.07324, -5.477e-04, -5.063e-04, -4.065e-04] - note: |- - Reaction index: Chemkin #1836; RMG #93958 - PDep reaction: PDepNetwork #1170 - Flux pairs: C5H5O2(14579), O(26); C5H5O2(14579), C5H5O(1326); -- equation: C5H5O2(1649) <=> O(26) + C5H5O(1326) # Reaction 1836 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.95, 1.996, -2.325e-03, -1.181e-03] - - [23.51, -4.805e-03, -3.13e-03, -1.563e-03] - - [-0.3412, -1.577e-04, -2.388e-05, 5.758e-05] - - [-0.3808, 3.031e-03, 2.071e-03, 1.117e-03] - - [-0.1413, 3.061e-03, 2.029e-03, 1.037e-03] - - [7.108e-04, 1.171e-03, 7.195e-04, 3.138e-04] - note: |- - Reaction index: Chemkin #1837; RMG #94116 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1326); -- equation: C5H5O2(16623) <=> C5H5O2(3323) # Reaction 1837 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.1013, 1.192, -0.4257, -0.05589] - - [6.746, 0.9381, 0.05258, -0.027] - - [-0.346, 0.2012, 0.0289, 0.025] - - [-0.1688, 0.07576, 9.284e-04, 7.916e-03] - - [-0.1244, 0.04121, 2.991e-03, -3.549e-03] - - [-0.09033, 0.01175, 4.051e-03, -6.912e-04] - note: |- - Reaction index: Chemkin #1838; RMG #94786 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), C5H5O2(3323); -- equation: C5H5O2(16623) <=> C5H5O2(14491) # Reaction 1838 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.3622, -0.4266, -0.6783, -0.1122] - - [6.959, 1.505, 0.03489, -0.03208] - - [-0.695, 0.3197, 0.07122, 0.02451] - - [-0.2526, 0.0514, 0.02865, 0.01192] - - [-0.03824, 6.619e-03, 0.01018, 1.2e-03] - - [1.761e-03, -1.93e-03, 1.888e-03, 6.135e-04] - note: |- - Reaction index: Chemkin #1839; RMG #94787 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), C5H5O2(14491); -- equation: C5H5O2(16623) <=> C5H5O2(14481) # Reaction 1839 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-1.089, 1.007, -0.5484, -0.1304] - - [7.84, 1.049, 5.384e-03, 9.254e-03] - - [-0.3857, 0.211, 0.02436, 0.03109] - - [-0.2127, 0.05698, 0.02055, 3.994e-03] - - [-0.09005, 0.02955, 0.01896, -2.444e-03] - - [-0.0577, 0.01235, 9.078e-03, 1.24e-03] - note: |- - Reaction index: Chemkin #1840; RMG #94788 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), C5H5O2(14481); -- equation: C5H5O2(16623) <=> C5H5O2(14579) # Reaction 1840 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.608, -0.4254, -0.6821, -0.113] - - [7.5, 1.506, 0.0336, -0.03016] - - [-0.5142, 0.3158, 0.07067, 0.02688] - - [-0.2215, 0.04678, 0.02815, 0.01395] - - [-0.04134, 3.583e-03, 0.01032, 3.11e-03] - - [-3.269e-03, -3.163e-03, 2.699e-03, 2.41e-03] - note: |- - Reaction index: Chemkin #1841; RMG #94789 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), C5H5O2(14579); -- equation: C5H5O2(1649) <=> C5H5O2(16623) # Reaction 1841 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.279, 1.795, -0.2005, -0.0595] - - [0.08371, 0.2723, 1.768e-03, 0.02037] - - [-0.2749, 0.1862, -2.689e-03, 0.01139] - - [-0.1664, 0.09987, -3.015e-03, 3.829e-03] - - [-0.07342, 0.03407, -4.126e-03, -5.091e-04] - - [-0.02931, 5.514e-03, -2.489e-03, -1.541e-03] - note: |- - Reaction index: Chemkin #1842; RMG #94132 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), C5H5O2(16623); -- equation: C5H5O2(1649) <=> O(26) + C5H5O(1347) # Reaction 1842 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.65, 1.998, -1.65e-03, -9.209e-04] - - [32.95, -1.445e-03, -9.938e-04, -5.469e-04] - - [-0.8155, 1.172e-03, 8.234e-04, 4.697e-04] - - [-0.4599, 5.992e-04, 4.201e-04, 2.387e-04] - - [-0.1735, 3.479e-04, 2.42e-04, 1.356e-04] - - [-0.05569, 5.223e-04, 3.605e-04, 1.994e-04] - note: |- - Reaction index: Chemkin #1843; RMG #94247 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), O(26); C5H5O2(1649), C5H5O(1347); -- equation: C8H10O(1374) <=> C8H10O(8046) # Reaction 1843 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.09, 1.757, -0.5404, -7.358e-03] - - [25.55, 0.9811, 0.1057, -0.06467] - - [-0.2861, 0.2234, 0.05413, 1.394e-03] - - [-0.3087, 0.09933, 0.02221, 0.01251] - - [-0.2766, 0.0872, 0.01328, -4.73e-04] - - [-0.1947, 0.04464, 0.0126, -3.401e-03] - note: |- - Reaction index: Chemkin #1844; RMG #45040 - PDep reaction: PDepNetwork #302 - Flux pairs: C8H10O(1374), C8H10O(8046); -- equation: C8H10O(8046) <=> C8H10O(1397) # Reaction 1844 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.145, 1.321, -0.2899, -0.06552] - - [2.937, 1.074, 0.1082, 0.01417] - - [-0.7937, 0.2212, -0.02545, 6.311e-03] - - [-0.2623, 0.1651, -8.18e-03, 2.291e-04] - - [-0.1759, 0.1181, 7.174e-03, 1.013e-03] - - [-0.1403, 0.05131, 3.985e-03, -8.848e-04] - note: |- - Reaction index: Chemkin #1845; RMG #95143 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(1397); -- equation: C8H10O(8046) <=> C8H10O(8037) # Reaction 1845 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.42, 2.368, -9.194e-03, -0.08251] - - [2.921, 0.6718, 0.1, 0.07115] - - [-0.7368, 0.1803, -0.05902, 0.01456] - - [-0.3432, 0.1473, -0.02224, 2.11e-04] - - [-0.2317, 0.082, 8.751e-04, 4.074e-03] - - [-0.1366, 0.03095, -2.085e-03, 1.62e-04] - note: |- - Reaction index: Chemkin #1846; RMG #95086 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(8037); -- equation: C8H10O(8046) <=> C8H10O(1422) # Reaction 1846 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.522, 1.502, -0.4343, -1.724e-03] - - [12.65, 1.402, 0.05301, -0.0494] - - [-0.8904, 0.3368, 0.08495, -0.01609] - - [-0.4428, 0.02567, 0.04788, 0.01092] - - [-0.2062, 0.01044, 4.698e-03, 5.952e-03] - - [-0.114, 0.03029, -4.771e-03, -1.439e-03] - note: |- - Reaction index: Chemkin #1847; RMG #95145 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(1422); -- equation: C2H4(103) + C6H6O(1445) <=> C8H10O(8046) # Reaction 1847 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.86, -0.1518, -0.6594, -0.08587] - - [20.59, 1.687, 0.3179, -0.03821] - - [-0.5193, 0.1397, 0.1423, 0.03632] - - [-0.4111, -0.02979, 0.02377, 0.02529] - - [-0.2053, 0.0553, 7.771e-03, 1.171e-04] - - [-0.101, 0.05049, 0.01326, -2.129e-03] - note: |- - Reaction index: Chemkin #1848; RMG #47543 - PDep reaction: PDepNetwork #261 - Flux pairs: C2H4(103), C8H10O(8046); C6H6O(1445), C8H10O(8046); -- equation: C8H10O(1884) <=> C8H10O(8046) # Reaction 1848 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.902, 2.736, -0.2962, -0.01901] - - [-0.02353, 0.7671, 0.06357, -0.03511] - - [-0.2, 0.1711, 0.05229, -6.119e-03] - - [-0.2756, 0.05851, 0.03962, 0.01485] - - [-0.2409, 0.0427, 0.0199, 8.618e-03] - - [-0.1631, 0.01864, 9.516e-03, 9.99e-04] - note: |- - Reaction index: Chemkin #1849; RMG #47892 - PDep reaction: PDepNetwork #508 - Flux pairs: C8H10O(1884), C8H10O(8046); -- equation: C8H10O(8046) <=> C8H10O(1890) # Reaction 1849 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.395, -0.337, -0.2863, -0.05182] - - [3.952, 1.266, 0.08312, 0.03728] - - [-0.7411, 0.2676, -0.03918, 7.947e-03] - - [-0.3462, 0.1626, 0.01096, -6.285e-03] - - [-0.2243, 0.08796, 0.03249, -3.905e-03] - - [-0.161, 0.02397, 0.01613, -1.148e-03] - note: |- - Reaction index: Chemkin #1850; RMG #95146 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(1890); -- equation: C8H10O(8046) <=> C8H10O(8367) # Reaction 1850 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.185, 1.128, -0.3115, -0.06208] - - [3.116, 0.9089, 0.1372, 0.02163] - - [-0.6746, 0.08494, -8.577e-03, 0.0225] - - [-0.1846, 0.09312, -7.051e-03, 9.917e-03] - - [-0.1329, 0.09743, 1.352e-03, 6.854e-03] - - [-0.1233, 0.0563, -4.258e-03, 2.058e-03] - note: |- - Reaction index: Chemkin #1851; RMG #95148 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(8367); -- equation: C8H10O(8046) <=> C8H10O(8231) # Reaction 1851 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.137, 2.915, -0.2541, -0.08476] - - [2.9, 0.6628, 0.2303, -7.933e-03] - - [-0.5894, -0.05299, 0.04844, 0.01599] - - [-0.2348, 7.473e-03, 0.02001, 0.01418] - - [-0.1938, 0.04197, 0.01158, 0.0136] - - [-0.1279, 0.02381, -4.192e-03, 8.634e-03] - note: |- - Reaction index: Chemkin #1852; RMG #95147 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(8231); -- equation: C5H5O2(16623) <=> O(26) + C5H5O(1326) # Reaction 1852 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.6, 1.881, -0.07593, -0.0362] - - [27.8, -0.04211, -0.02298, -7.232e-03] - - [-0.2807, -0.05507, -0.03174, -0.01176] - - [-0.2693, -0.02022, -0.01062, -2.925e-03] - - [-0.1482, 1.483e-03, 2.253e-03, 2.204e-03] - - [-0.05982, 8.852e-03, 6.019e-03, 3.091e-03] - note: |- - Reaction index: Chemkin #1853; RMG #94790 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1326); -- equation: C5H5O2(16623) <=> O(26) + C5H5O(1347) # Reaction 1853 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-44.96, 1.965, -0.02258, -0.01109] - - [41.01, -0.05264, -0.0341, -0.01661] - - [-0.7317, -0.02893, -0.01843, -8.664e-03] - - [-0.5877, -0.01552, -9.555e-03, -4.148e-03] - - [-0.3282, -4.481e-03, -2.423e-03, -6.925e-04] - - [-0.1552, 4.102e-03, 2.963e-03, 1.746e-03] - note: |- - Reaction index: Chemkin #1854; RMG #94791 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), O(26); C5H5O2(16623), C5H5O(1347); -- equation: O2(16) + C5H5O2(16623) <=> C5H5O4(16667) # Reaction 1854 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.25, 1.205, -0.1821, -1.549e-05] - - [-1.128, 0.766, 0.1026, -0.03827] - - [-0.2992, 0.05403, 0.06187, 0.01455] - - [-0.03914, -0.04583, 5.555e-04, 0.01059] - - [-0.02374, -0.01028, -4.345e-03, 1.47e-03] - - [-0.0346, 3.33e-03, 1.843e-03, 7.116e-04] - note: |- - Reaction index: Chemkin #1855; RMG #95013 - PDep reaction: PDepNetwork #1237 - Flux pairs: O2(16), C5H5O4(16667); C5H5O2(16623), C5H5O4(16667); -- equation: C8H10O(8046) <=> C8H10O(4557) # Reaction 1855 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.2376, 3.42, -0.09849, -8.039e-03] - - [3.013, 0.5946, 0.0934, -1.299e-03] - - [-0.434, -0.03055, 0.01289, 5.588e-03] - - [-3.483e-03, -0.04341, -9.262e-03, 1.059e-03] - - [-4.951e-03, -2.278e-03, -7.027e-03, 6.653e-04] - - [-0.03182, 0.01209, -4.462e-03, 1.485e-04] - note: |- - Reaction index: Chemkin #1856; RMG #95033 - PDep reaction: PDepNetwork #1239 - Flux pairs: C8H10O(8046), C8H10O(4557); -- equation: C6H8O(1809) <=> R1_44(40) + CdCCdCCJdO(406) # Reaction 1856 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.23, 0.5536, -0.4204, -0.05625] - - [30.24, 0.6721, 0.03784, -0.01695] - - [-0.3314, 0.01523, 0.03343, -1.721e-03] - - [-0.2864, -0.05815, 8.738e-03, 9.286e-03] - - [-0.1922, -0.02054, -2.642e-03, 5.759e-03] - - [-0.1253, 9.458e-03, -8.359e-04, 1.743e-04] - note: |- - Reaction index: Chemkin #1857; RMG #95910 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), R1_44(40); C6H8O(1809), CdCCdCCJdO(406); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(7194) # Reaction 1857 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.24, -1.201, -0.3859, -0.01987] - - [0.2694, 1.198, -0.02841, -0.02158] - - [-0.4294, 0.3543, -8.82e-04, -0.01713] - - [-0.3319, 0.05707, 4.961e-03, -2.85e-03] - - [-0.1442, -9.713e-03, 5.994e-03, 1.101e-03] - - [-0.03782, -0.01105, 3.62e-03, 9.262e-04] - note: |- - Reaction index: Chemkin #1858; RMG #39957 - PDep reaction: PDepNetwork #230 - Flux pairs: R1_44(40), C6H8O(7194); C5H5O(1326), C6H8O(7194); -- equation: C6H8O(4572) <=> C6H8O(7194) # Reaction 1858 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.71, 0.02721, -0.2947, -8.595e-03] - - [2.592, 1.514, -0.1149, -0.06897] - - [-0.5428, 0.4879, 0.02262, 0.01664] - - [-0.5162, 0.1167, 5.612e-05, -0.01077] - - [-0.2159, 0.05284, 0.03262, 1.688e-04] - - [-0.06775, 0.01501, 0.01747, 6.526e-03] - note: |- - Reaction index: Chemkin #1859; RMG #39987 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(7194); -- equation: C6H8O(5069) <=> C6H8O(7194) # Reaction 1859 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.505, -0.2593, -0.1922, 0.01869] - - [6.024, 1.147, -0.2395, -0.09225] - - [-0.09392, 0.5486, 0.06792, 9.541e-03] - - [-0.4342, 0.11, 3.394e-03, 0.01125] - - [-0.2939, 0.04844, 6.051e-03, -0.01162] - - [-0.1213, 0.03483, 0.02488, 2.192e-03] - note: |- - Reaction index: Chemkin #1860; RMG #40017 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(7194); -- equation: C6H8O(4568) <=> C6H8O(7194) # Reaction 1860 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.739, -0.2532, -0.1957, 0.01829] - - [5.759, 1.158, -0.236, -0.09247] - - [-0.08187, 0.5461, 0.06762, 0.01067] - - [-0.4562, 0.1087, 2.132e-03, 0.0103] - - [-0.2975, 0.04931, 7.084e-03, -0.01154] - - [-0.1156, 0.03451, 0.02514, 2.61e-03] - note: |- - Reaction index: Chemkin #1861; RMG #40047 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(7194); -- equation: C6H8O(3458) <=> C6H8O(7194) # Reaction 1861 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.025, -0.7676, -0.2589, 4.897e-04] - - [14.54, 1.216, -0.1053, -0.04878] - - [-0.5971, 0.3628, 7.857e-03, -5.35e-03] - - [-0.3467, 0.1251, 4.498e-03, 3.399e-03] - - [-0.116, 0.07107, 0.01153, -2.119e-03] - - [-0.03278, 0.03473, 0.0158, -1.191e-03] - note: |- - Reaction index: Chemkin #1862; RMG #40077 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), C6H8O(7194); -- equation: C6H8O(5080) <=> C6H8O(7194) # Reaction 1862 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.109, 0.692, -0.1583, 9.847e-03] - - [4.051, 0.8119, -0.09055, -0.0308] - - [-0.4099, 0.3151, 0.0108, -0.0143] - - [-0.2133, 0.1206, 0.01372, 1.126e-03] - - [-0.1381, 0.0729, 4.518e-03, 1.628e-03] - - [-0.09439, 0.04853, 4.556e-03, -7.807e-04] - note: |- - Reaction index: Chemkin #1863; RMG #40283 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(7194); -- equation: C6H8O(7194) <=> C6H8O(4569) # Reaction 1863 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.4, -1.185, 0.05541, 0.0817] - - [20.3, 2.039, 0.1192, -0.01427] - - [-0.822, -0.1451, -0.2606, -0.01282] - - [-0.7885, -0.2373, -0.07667, 0.05515] - - [-0.2036, 0.1045, 0.05418, -1.74e-03] - - [-0.04965, 0.01486, -0.06252, -0.06809] - note: |- - Reaction index: Chemkin #1864; RMG #96369 - PDep reaction: PDepNetwork #1276 - Flux pairs: C6H8O(7194), C6H8O(4569); -- equation: C6H8O(3457) <=> C6H8O(7194) # Reaction 1864 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.433, -1.41, -0.1487, 0.07169] - - [15.33, 1.848, 0.1961, 0.1087] - - [-0.3877, 0.4385, -0.05014, -0.0238] - - [-0.5821, -0.09057, -0.1271, -0.07505] - - [-0.2847, -0.07364, -0.04184, -0.02015] - - [-0.05628, 0.0446, 0.03365, 0.01628] - note: |- - Reaction index: Chemkin #1865; RMG #46218 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(7194); -- equation: C6H8O(1809) <=> C6H8O(7194) # Reaction 1865 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.767, 0.05296, -0.1745, -0.05917] - - [17.23, 0.6025, 1.011e-03, 0.01866] - - [-0.144, 0.2996, -0.05016, -9.447e-03] - - [-0.2117, 0.1803, -3.925e-03, -6.856e-03] - - [-0.1677, 0.07954, 0.01489, -1.361e-05] - - [-0.0964, 0.01833, 8.695e-03, 2.191e-03] - note: |- - Reaction index: Chemkin #1866; RMG #76926 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), C6H8O(7194); -- equation: C6H8O(1955) <=> C6H8O(7194) # Reaction 1866 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.535, 1.201, 0.08835, -0.08354] - - [14.03, -0.0932, 0.07224, 0.09003] - - [-0.2395, 0.1796, -0.09003, 0.01359] - - [-0.3063, 0.2311, -0.02409, -0.01796] - - [-0.2304, 0.1224, 0.01827, -9.71e-03] - - [-0.1155, 0.02763, 0.01602, 1.414e-03] - note: |- - Reaction index: Chemkin #1867; RMG #78152 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), C6H8O(7194); -- equation: C6H8O(5930) <=> C6H8O(7194) # Reaction 1867 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.78, 1.103, -0.4861, -0.08155] - - [20.23, 0.5467, 0.1267, 0.03063] - - [-3.878, 0.2421, 0.1126, 0.03597] - - [-0.9751, -0.3014, -0.06779, -7.648e-04] - - [-0.2243, -0.2356, -0.05461, -0.01137] - - [-2.436e-04, -0.06245, -0.01518, -6.866e-03] - note: |- - Reaction index: Chemkin #1868; RMG #79330 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(7194); -- equation: C6H8O(8620) <=> C6H8O(7194) # Reaction 1868 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.17, 2.97, -0.4666, -0.09528] - - [12.82, 0.3721, 0.1508, 0.01793] - - [-3.824, 0.1917, 0.108, 0.03946] - - [-1.049, -0.2824, -0.09617, 7.851e-03] - - [-0.2599, -0.2003, -0.08195, -7.094e-03] - - [1.695e-03, -0.03716, -0.02494, -0.01009] - note: |- - Reaction index: Chemkin #1869; RMG #80438 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(7194); -- equation: C6H8O(6376) <=> C6H8O(7194) # Reaction 1869 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-10.45, 3.003, -0.4538, -0.09451] - - [10.38, 0.4148, 0.1667, 0.0182] - - [-4.066, 0.2106, 0.1142, 0.03875] - - [-1.033, -0.2687, -0.09173, 7.443e-03] - - [-0.2611, -0.1893, -0.07812, -7.108e-03] - - [-0.02554, -0.03405, -0.02301, -9.24e-03] - note: |- - Reaction index: Chemkin #1870; RMG #80870 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(7194); -- equation: C6H8O(8883) <=> C6H8O(7194) # Reaction 1870 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.19, 2.962, -0.4695, -0.09543] - - [13.74, 0.3621, 0.1472, 0.01789] - - [-3.699, 0.1872, 0.1065, 0.03963] - - [-1.021, -0.2855, -0.0972, 7.927e-03] - - [-0.2949, -0.2027, -0.08279, -7.111e-03] - - [-0.03323, -0.03765, -0.0253, -0.01031] - note: |- - Reaction index: Chemkin #1871; RMG #81371 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(7194); -- equation: C6H8O(7194) <=> C6H8O(7508) # Reaction 1871 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.73, 1.596, 0.02441, 0.1138] - - [26.11, 1.895, -0.01629, -0.1144] - - [-1.718, -0.3773, -0.09247, 0.09864] - - [-0.6623, -0.05211, 0.03517, 0.02598] - - [-0.1418, -0.0171, -0.07832, -0.06342] - - [-0.03103, 7.259e-03, -0.01057, -3.439e-04] - note: |- - Reaction index: Chemkin #1872; RMG #96419 - PDep reaction: PDepNetwork #1276 - Flux pairs: C6H8O(7194), C6H8O(7508); -- equation: C6H8O(7194) <=> R1_44(40) + C5H5O(1347) # Reaction 1872 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.28, 1.906, -0.05304, -0.01951] - - [33.5, 5.319e-04, 1.709e-03, 1.935e-03] - - [-1.862, 0.1243, 0.0664, 0.02139] - - [-0.7109, 0.01738, 8.981e-03, 2.598e-03] - - [-0.08018, -0.06281, -0.03017, -6.699e-03] - - [0.04212, -0.01985, -0.01007, -2.813e-03] - note: |- - Reaction index: Chemkin #1873; RMG #96427 - PDep reaction: PDepNetwork #1276 - Flux pairs: C6H8O(7194), R1_44(40); C6H8O(7194), C5H5O(1347); -- equation: C6H8O(7194) <=> H_rad(19) + C6H7O(1786) # Reaction 1873 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.79, 1.657, -0.1815, -0.05915] - - [25.74, 0.2122, 0.1256, 0.05068] - - [-3.277, 0.2197, 0.09313, 0.01367] - - [-0.9585, -0.0759, -0.03415, -6.08e-03] - - [-0.2292, -0.09434, -0.02938, 4.655e-03] - - [-0.05223, 0.01201, -4.531e-04, -4.658e-03] - note: |- - Reaction index: Chemkin #1874; RMG #96428 - PDep reaction: PDepNetwork #1276 - Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1786); -- equation: C6H8O(7194) <=> H_rad(19) + C6H7O(1325) # Reaction 1874 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.04, 1.785, -0.1209, -0.04438] - - [27.73, 0.1769, 0.1047, 0.04223] - - [-2.726, 0.1015, 0.04461, 7.44e-03] - - [-0.9868, -0.03704, -0.01716, -3.506e-03] - - [-0.2632, -0.0451, -0.01619, 4.629e-04] - - [-0.02821, 1.911e-03, -3.371e-03, -4.245e-03] - note: |- - Reaction index: Chemkin #1875; RMG #96429 - PDep reaction: PDepNetwork #1276 - Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1325); -- equation: C6H8O(7194) <=> H_rad(19) + C6H7O(1777) # Reaction 1875 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.04, 1.531, -0.2529, -0.08529] - - [26.42, 0.2733, 0.1545, 0.05638] - - [-3.52, 0.1677, 0.07014, 0.01206] - - [-1.072, -0.1266, -0.05539, -8.238e-03] - - [-0.3597, -0.0998, -0.03657, -3.7e-04] - - [-0.09779, -0.01023, -0.01115, -6.016e-03] - note: |- - Reaction index: Chemkin #1876; RMG #96430 - PDep reaction: PDepNetwork #1276 - Flux pairs: C6H8O(7194), H_rad(19); C6H8O(7194), C6H7O(1777); -- equation: O2(16) + C5H6O3(1630) <=> OH(18) + C5H5O4(14916) # Reaction 1876 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.085, -1.573e-06, -1.097e-06, -6.195e-07] - - [9.499, -3.668e-07, -2.56e-07, -1.445e-07] - - [0.1446, -4.481e-07, -3.127e-07, -1.765e-07] - - [0.05005, -2.249e-07, -1.57e-07, -8.861e-08] - - [0.02314, -1.329e-07, -9.274e-08, -5.235e-08] - - [0.01089, -7.465e-08, -5.209e-08, -2.941e-08] - note: |- - Reaction index: Chemkin #1877; RMG #84072 - PDep reaction: PDepNetwork #974 - Flux pairs: C5H6O3(1630), C5H5O4(14916); O2(16), OH(18); -- equation: O2(16) + C5H5O2(16623) <=> C5H5O4(14916) # Reaction 1877 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [9.912, 1.224, -0.1598, -1.322e-03] - - [-0.9492, 0.8427, 0.1062, -0.02966] - - [-0.3608, 7.362e-03, 0.07145, 0.02277] - - [-0.0957, -0.06432, -6.826e-03, 0.01137] - - [-0.05156, -0.01297, -0.01005, -1.735e-03] - - [-0.02943, -6.469e-04, -2.155e-03, -1.628e-03] - note: |- - Reaction index: Chemkin #1878; RMG #95016 - PDep reaction: PDepNetwork #1237 - Flux pairs: O2(16), C5H5O4(14916); C5H5O2(16623), C5H5O4(14916); -- equation: C5H5O4(14916) <=> C5H5O4(16667) # Reaction 1878 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.91, 3.962, -0.02586, -0.01399] - - [23.97, 0.01972, 0.01306, 6.636e-03] - - [-1.693, -5.233e-03, -3.318e-03, -1.523e-03] - - [-0.3362, -3.714e-04, -3.059e-04, -2.19e-04] - - [-0.2608, 4.305e-03, 2.93e-03, 1.573e-03] - - [-0.1845, 2.402e-03, 1.684e-03, 9.591e-04] - note: |- - Reaction index: Chemkin #1879; RMG #97172 - PDep reaction: PDepNetwork #1283 - Flux pairs: C5H5O4(14916), C5H5O4(16667); -- equation: O2(16) + C8H11O(14) <=> C8H11O3(15) # Reaction 1879 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.72, 1.841, -0.0993, -0.04456] - - [-0.4542, 0.1009, 0.05904, 0.02261] - - [-0.1226, -1.511e-03, 1.764e-03, 3.387e-03] - - [-0.1675, 0.03105, 0.01825, 7.127e-03] - - [-0.1168, 0.01818, 0.01138, 5.093e-03] - - [-0.02891, -1.201e-03, -3.647e-04, 2.394e-04] - note: |- - Reaction index: Chemkin #1880; RMG #96912 - PDep reaction: PDepNetwork #1281 - Flux pairs: O2(16), C8H11O3(15); C8H11O(14), C8H11O3(15); -- equation: H2O2(28) + NC3H7O2(178) <=> hydroperoxyl(17) + NC3H7O2H(179) # Reaction 1880 - rate-constant: {A: 0.184, b: 3.96, Ea: 6.63} - note: |- - Reaction index: Chemkin #1881; RMG #96946 - Template reaction: H_Abstraction - Flux pairs: NC3H7O2(178), NC3H7O2H(179); H2O2(28), hydroperoxyl(17); - From training reaction 37 used for H2O2;OOC - Exact match found for rate rule [H2O2;OOC] - Euclidian distance = 0 - Multiplied by reaction path degeneracy 2.0 - family: H_Abstraction -- equation: OH(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2847) # Reaction 1881 - rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1882; RMG #96977 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R -- equation: hydroperoxyl(17) + C8H11O2(3480) <=> O2(16) + C8H12O2(2847) # Reaction 1882 - rate-constant: {A: 2.998541e-04, b: 4.539, Ea: 18.834} - note: |- - Reaction index: Chemkin #1883; RMG #20324 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(3480), C8H12O2(2847); - Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C8H12O2(2847) <=> H_rad(19) + C8H11O2(3480) # Reaction 1883 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.17, 0.5499, -7.753e-03, 0.01969] - - [18.77, 0.6563, -0.06572, 8.479e-03] - - [-0.7411, 0.3922, -0.01516, -0.02002] - - [-0.4766, 0.1729, 0.01005, -0.01192] - - [-0.2964, 0.06029, 0.01627, -3.194e-03] - - [-0.1605, 7.014e-03, 0.01249, 1.03e-03] - note: |- - Reaction index: Chemkin #1884; RMG #20360 - PDep reaction: PDepNetwork #232 - Flux pairs: C8H12O2(2847), H_rad(19); C8H12O2(2847), C8H11O2(3480); -- equation: C8H12O2(2871) <=> H_rad(19) + C8H11O2(3480) # Reaction 1884 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.58, 0.1794, -0.2114, -0.04578] - - [18.08, 0.8076, 2.161e-03, 0.01909] - - [-0.8145, 0.3846, -7.951e-03, -0.01151] - - [-0.518, 0.2158, 0.03361, -7.942e-03] - - [-0.2851, 0.08613, 0.03198, 7.879e-04] - - [-0.1492, 6.718e-03, 0.01401, 2.495e-03] - note: |- - Reaction index: Chemkin #1885; RMG #20612 - PDep reaction: PDepNetwork #233 - Flux pairs: C8H12O2(2871), H_rad(19); C8H12O2(2871), C8H11O2(3480); -- equation: C8H12O2(3210) <=> H_rad(19) + C8H11O2(3480) # Reaction 1885 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.16, -0.6982, -0.301, -0.05633] - - [18.21, 0.8115, 0.2456, 0.01822] - - [-0.3794, -0.04422, 9.083e-03, 0.03376] - - [-0.2745, 0.01366, -0.01643, 5.187e-03] - - [-0.1864, 0.04948, 2.555e-03, 9.899e-04] - - [-0.1284, 0.02021, -5.273e-04, 1.368e-03] - note: |- - Reaction index: Chemkin #1886; RMG #20840 - PDep reaction: PDepNetwork #219 - Flux pairs: C8H12O2(3210), H_rad(19); C8H12O2(3210), C8H11O2(3480); -- equation: C8H11O2(3480) + PB8(20) <=> 2BF(1) + C8H12O2(2847) # Reaction 1886 - rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 2.354} - note: |- - Reaction index: Chemkin #1887; RMG #21410 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); PB8(20), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -- equation: C8H11O2(3480) + PB9(21) <=> 2BF(1) + C8H12O2(2847) # Reaction 1887 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.761} - note: |- - Reaction index: Chemkin #1888; RMG #21417 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); PB9(21), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O2(3480) + PB10(22) <=> 2BF(1) + C8H12O2(2847) # Reaction 1888 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.876} - note: |- - Reaction index: Chemkin #1889; RMG #21424 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); PB10(22), 2BF(1); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O2(3480) + C8H13O(1335) <=> 2BF(1) + C8H12O2(2847) # Reaction 1889 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1890; RMG #21431 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); C8H13O(1335), 2BF(1); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C8H12O2(3189) <=> H_rad(19) + C8H11O2(3480) # Reaction 1890 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.564, 1.266, -0.2975, -0.05731] - - [5.132, 0.7807, 0.2586, 0.0137] - - [-0.7193, -0.0719, 0.02443, 0.03188] - - [-0.3303, -0.01633, -6.362e-03, 4.648e-03] - - [-0.1783, 0.02572, 8.667e-03, 4.96e-04] - - [-0.1184, 3.584e-03, 3.346e-03, 1.218e-03] - note: |- - Reaction index: Chemkin #1891; RMG #22768 - PDep reaction: PDepNetwork #238 - Flux pairs: C8H12O2(3189), H_rad(19); C8H12O2(3189), C8H11O2(3480); -- equation: C8H12O2(3601) <=> H_rad(19) + C8H11O2(3480) # Reaction 1891 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-7.553, 1.166, -0.3239, -0.05578] - - [9.48, 0.8088, 0.2462, 1.945e-03] - - [-0.6802, -0.01509, 0.04608, 0.03117] - - [-0.4028, -9.741e-03, 1.926e-03, 8.843e-03] - - [-0.2594, 0.01678, 6.096e-03, 1.451e-03] - - [-0.1415, -9.916e-04, 1.445e-03, 9.905e-04] - note: |- - Reaction index: Chemkin #1892; RMG #23048 - PDep reaction: PDepNetwork #239 - Flux pairs: C8H12O2(3601), H_rad(19); C8H12O2(3601), C8H11O2(3480); -- equation: C8H12O2(3525) <=> H_rad(19) + C8H11O2(3480) # Reaction 1892 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.6, -1.048, -0.3821, -0.03215] - - [19.12, 1.583, -0.05202, -0.03184] - - [-0.7298, 0.5167, 0.03593, -0.02577] - - [-0.3476, 0.1362, 0.05027, 7.878e-03] - - [-0.182, 0.03498, 0.02203, 9.685e-03] - - [-0.1528, 0.01344, 7.442e-03, -1.067e-03] - note: |- - Reaction index: Chemkin #1893; RMG #24323 - PDep reaction: PDepNetwork #270 - Flux pairs: C8H12O2(3525), H_rad(19); C8H12O2(3525), C8H11O2(3480); -- equation: C8H12O2(4192) <=> H_rad(19) + C8H11O2(3480) # Reaction 1893 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.41, -1.726, -0.6079, -0.01152] - - [18.75, 1.906, 0.04199, -0.02094] - - [-0.9561, 0.2103, 0.03716, -2.57e-03] - - [-0.4734, -0.06336, 0.03157, 3.729e-03] - - [-0.1853, -0.0157, 0.01237, 9.337e-03] - - [-0.1003, 0.02547, -4.822e-03, 3.096e-03] - note: |- - Reaction index: Chemkin #1894; RMG #25580 - PDep reaction: PDepNetwork #274 - Flux pairs: C8H12O2(4192), H_rad(19); C8H12O2(4192), C8H11O2(3480); -- equation: hydroperoxyl(17) + C8H12O2(2847) <=> H2O2(28) + C8H11O2(3480) # Reaction 1894 - rate-constant: {A: 4486.829, b: 2.72, Ea: 5.911} - note: |- - Reaction index: Chemkin #1895; RMG #35172 - Template reaction: H_Abstraction - Flux pairs: hydroperoxyl(17), H2O2(28); C8H12O2(2847), C8H11O2(3480); - Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: 2BF_radical_3(8) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847) # Reaction 1895 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 6.018} - note: |- - Reaction index: Chemkin #1896; RMG #35564 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_3(8), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1422) + C8H12O2(2847) # Reaction 1896 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.118} - note: |- - Reaction index: Chemkin #1897; RMG #35571 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1422); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_0(2) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847) # Reaction 1897 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.73} - note: |- - Reaction index: Chemkin #1898; RMG #35975 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_0(2), C8H10O(1374); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1374) + C8H12O2(2847) # Reaction 1898 - rate-constant: {A: 2.169e+13, b: 0.0, Ea: 11.717} - note: |- - Reaction index: Chemkin #1899; RMG #35979 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1374); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 3.0 -- equation: C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2847) + C8H12O2(2847) # Reaction 1899 - rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1900; RMG #42656 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2847); - Estimated from node Root_Ext-1R!H-R -- equation: C2H5(127) + C8H11O2(3480) <=> C2H4(103) + C8H12O2(2847) # Reaction 1900 - rate-constant: {A: 7.23e+13, b: 0.0, Ea: 3.158} - note: |- - Reaction index: Chemkin #1901; RMG #48930 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); C2H5(127), C2H4(103); - Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C - Multiplied by reaction path degeneracy 3.0 -- equation: 2BF_radical_1(4) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847) # Reaction 1901 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.92} - note: |- - Reaction index: Chemkin #1902; RMG #49034 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_1(4), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: 2BF_radical_2(6) + C8H11O2(3480) <=> C8H10O(1397) + C8H12O2(2847) # Reaction 1902 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.634} - note: |- - Reaction index: Chemkin #1903; RMG #49035 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); 2BF_radical_2(6), C8H10O(1397); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: NC3H7(175) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847) # Reaction 1903 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.594} - note: |- - Reaction index: Chemkin #1904; RMG #51808 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); NC3H7(175), C3H6(177); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: IC3H7(176) + C8H11O2(3480) <=> C3H6(177) + C8H12O2(2847) # Reaction 1904 - rate-constant: {A: 4.338e+13, b: 0.0, Ea: 11.568} - note: |- - Reaction index: Chemkin #1905; RMG #51815 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C8H12O2(2847); IC3H7(176), C3H6(177); - Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C - Multiplied by reaction path degeneracy 6.0 -- equation: CO(108) + C7H12O(3335) <=> H_rad(19) + C8H11O2(3480) # Reaction 1905 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.06, -2.032, -0.1466, -0.04697] - - [26.24, 0.5148, 0.074, 0.05386] - - [9.172e-04, 0.1965, -0.05648, -2.999e-03] - - [-0.4754, 0.1774, -0.01176, -2.513e-03] - - [-0.2528, 0.1082, 2.4e-03, -2.887e-03] - - [-0.05135, 0.04853, 2.027e-03, -4.564e-03] - note: |- - Reaction index: Chemkin #1906; RMG #57367 - PDep reaction: PDepNetwork #760 - Flux pairs: C7H12O(3335), C8H11O2(3480); CO(108), H_rad(19); -- equation: H2O(27) + C8H10O(1422) <=> H_rad(19) + C8H11O2(3480) # Reaction 1906 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.31, -1.213, -0.3855, -0.06096] - - [22.38, 1.097, 0.224, -8.552e-03] - - [-0.2539, -0.03166, 0.04455, 9.736e-03] - - [-0.4046, -0.07183, 0.01282, 0.02231] - - [-0.2302, 7.847e-03, -1.652e-03, 6.949e-03] - - [-0.1061, 0.03354, 2.936e-03, -4.449e-03] - note: |- - Reaction index: Chemkin #1907; RMG #62480 - PDep reaction: PDepNetwork #798 - Flux pairs: C8H10O(1422), C8H11O2(3480); H2O(27), H_rad(19); -- equation: C7H13O(10279) + C8H11O2(3480) <=> C7H12O(3335) + C8H12O2(2847) # Reaction 1907 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 5.258} - note: |- - Reaction index: Chemkin #1908; RMG #66603 - Template reaction: Disproportionation - Flux pairs: C8H11O2(3480), C7H12O(3335); C7H13O(10279), C8H12O2(2847); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C8H12O2(3499) <=> H_rad(19) + C8H11O2(3480) # Reaction 1908 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.32, -0.5237, -0.374, -0.04713] - - [19.38, 1.15, 0.129, 0.02848] - - [-0.5495, 0.1739, -0.05068, 0.03457] - - [-0.3665, 0.09622, -0.0274, -2.23e-03] - - [-0.2034, 0.0485, 0.01865, -8.21e-03] - - [-0.1205, -6.742e-03, 0.01912, -3.592e-03] - note: |- - Reaction index: Chemkin #1909; RMG #90874 - PDep reaction: PDepNetwork #1175 - Flux pairs: C8H12O2(3499), H_rad(19); C8H12O2(3499), C8H11O2(3480); -- equation: O2(16) + C8H11O(14) <=> O(26) + C8H11O2(3480) # Reaction 1909 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [12.61, -0.1518, -0.09492, -0.04287] - - [0.04116, 0.1037, 0.06097, 0.02362] - - [-7.93e-03, -4.344e-03, 9.615e-05, 2.757e-03] - - [0.01493, 0.02738, 0.01618, 6.421e-03] - - [8.847e-03, 0.01599, 0.01016, 4.69e-03] - - [-1.153e-03, -1.51e-03, -5.883e-04, 1.105e-04] - note: |- - Reaction index: Chemkin #1910; RMG #96914 - PDep reaction: PDepNetwork #1281 - Flux pairs: C8H11O(14), C8H11O2(3480); O2(16), O(26); -- equation: C8H11O3(15) <=> O(26) + C8H11O2(3480) # Reaction 1910 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.34, 0.9033, -0.1468, -2.094e-04] - - [2.889, 0.9385, -0.01045, -0.0386] - - [-0.3764, 0.17, 0.09452, -1.948e-03] - - [-0.1388, -0.01178, 0.04265, 0.01636] - - [-0.06903, -0.01007, 7.804e-03, 9.062e-03] - - [-0.02389, -0.01206, -1.973e-03, 3.343e-03] - note: |- - Reaction index: Chemkin #1911; RMG #96928 - PDep reaction: PDepNetwork #1282 - Flux pairs: C8H11O3(15), O(26); C8H11O3(15), C8H11O2(3480); -- equation: 2BF_radical_2(6) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1911 - rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} - note: |- - Reaction index: Chemkin #1912; RMG #97322 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_2(6), 2BF(1); - Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: 2BF_radical_1(4) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1912 - rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} - note: |- - Reaction index: Chemkin #1913; RMG #97323 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_1(4), 2BF(1); - Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: 2BF_radical_3(8) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1913 - rate-constant: {A: 7.856017e-11, b: 6.375, Ea: -0.46} - note: |- - Reaction index: Chemkin #1914; RMG #97324 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_3(8), 2BF(1); - Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: 2BF_radical_0(2) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1914 - rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} - note: |- - Reaction index: Chemkin #1915; RMG #97325 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); 2BF_radical_0(2), 2BF(1); - Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: C8H11O(10) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1915 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1916; RMG #97326 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(10), 2BF(1); - Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] - Euclidian distance = 2.8284271247461903 - family: H_Abstraction -- equation: C8H11O(12) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1916 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1917; RMG #97327 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(12), 2BF(1); - Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] - Euclidian distance = 2.8284271247461903 - family: H_Abstraction -- equation: C8H11O(14) + C8H12O2(2847) <=> C8H11O2(3480) + 2BF(1) # Reaction 1917 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1918; RMG #97328 - Template reaction: H_Abstraction - Flux pairs: C8H12O2(2847), C8H11O2(3480); C8H11O(14), 2BF(1); - Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: H_rad(19) + C8H13O2(2658) <=> H2(23) + C8H12O2(2847) # Reaction 1918 - rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1919; RMG #98009 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H -- equation: C8H11O2(3480) + C8H13O2(2658) <=> C8H12O2(2871) + C8H12O2(2847) # Reaction 1919 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 4.373} - note: |- - Reaction index: Chemkin #1920; RMG #98231 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2847); C8H11O2(3480), C8H12O2(2871); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C8H13O2(2658) <=> H2O(27) + C8H12O2(2871) # Reaction 1920 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1921; RMG #98723 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2658), C8H12O2(2871); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: C8H11O2(3480) <=> O(26) + C8H11O(14) # Reaction 1921 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-55.87, 1.982, -0.01167, -5.637e-03] - - [51.53, -0.03207, -0.02057, -9.853e-03] - - [0.03545, -0.02158, -0.01364, -6.335e-03] - - [-0.1433, -9.522e-03, -5.746e-03, -2.393e-03] - - [-0.137, -1.463e-04, 2.904e-04, 5.145e-04] - - [-0.118, 4.76e-03, 3.327e-03, 1.853e-03] - note: |- - Reaction index: Chemkin #1922; RMG #100963 - PDep reaction: PDepNetwork #1284 - Flux pairs: C8H11O2(3480), O(26); C8H11O2(3480), C8H11O(14); -- equation: O2(16) + C6H7O(1786) <=> C6H7O3(1957) # Reaction 1922 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [10.86, 1.432, -0.1385, -8.656e-03] - - [-1.588, 0.6544, 0.1306, -5.111e-03] - - [-0.3017, -0.03942, 0.02294, 0.01348] - - [6.244e-03, -0.04544, -0.01375, 1.289e-04] - - [-0.01178, -3.913e-03, -3.182e-03, -8.745e-04] - - [-0.03557, 5.334e-05, 5.069e-04, 3.394e-04] - note: |- - Reaction index: Chemkin #1923; RMG #11584 - PDep reaction: PDepNetwork #101 - Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); -- equation: O2(16) + C6H7O(1786) <=> C6H7O3(1957) # Reaction 1923 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.99, -0.01334, -8.733e-03, -4.426e-03] - - [21.65, 3.794e-03, 1.89e-03, 4.332e-04] - - [-1.23, 1.215e-03, 1.171e-03, 9.108e-04] - - [-0.3344, 2.284e-03, 1.407e-03, 6.44e-04] - - [-0.1274, -2.299e-04, -1.171e-04, -3.591e-05] - - [-0.04921, -6.552e-04, -4.447e-04, -2.367e-04] - note: |- - Reaction index: Chemkin #1924; RMG #20565 - PDep reaction: PDepNetwork #102 - Flux pairs: O2(16), C6H7O3(1957); C6H7O(1786), C6H7O3(1957); -- equation: hydroperoxyl(17) + C6H6O(1445) <=> C6H7O3(1957) # Reaction 1924 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.5, 1.63, -0.2044, -0.06862] - - [11.44, 0.1212, 0.06073, 0.01447] - - [0.9444, 0.05712, 0.03145, 9.987e-03] - - [0.2015, 0.07746, 0.03729, 7.587e-03] - - [-0.06734, 0.03735, 0.01918, 5.078e-03] - - [-0.09286, -6.35e-04, 1.695e-03, 2.382e-03] - note: |- - Reaction index: Chemkin #1925; RMG #89403 - PDep reaction: PDepNetwork #318 - Flux pairs: hydroperoxyl(17), C6H7O3(1957); C6H6O(1445), C6H7O3(1957); -- equation: O2(16) + C7H8O(7420) <=> C7H8O3(13179) # Reaction 1925 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.08886, 2.0, -1.809e-05, -1.021e-05] - - [7.138, -2.117e-06, -1.477e-06, -8.334e-07] - - [-0.2325, 1.69e-05, 1.179e-05, 6.656e-06] - - [-0.1674, 1.26e-05, 8.793e-06, 4.963e-06] - - [-0.02925, 2.042e-07, 1.424e-07, 8.033e-08] - - [0.02276, -5.118e-06, -3.571e-06, -2.016e-06] - note: |- - Reaction index: Chemkin #1926; RMG #70750 - PDep reaction: PDepNetwork #918 - Flux pairs: O2(16), C7H8O3(13179); C7H8O(7420), C7H8O3(13179); -- equation: C5H5O2(3323) <=> CO(108) + C4H5O(14585) # Reaction 1926 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.286, -0.5529, -0.4404, -0.06181] - - [6.309, 1.568, -0.02074, -0.05146] - - [-0.2643, 0.3288, 0.09416, 0.01623] - - [-0.2936, 0.0165, 0.03514, 0.01485] - - [-0.1826, -8.092e-03, 0.01457, 1.954e-04] - - [-0.08261, -4.691e-03, 8.494e-03, -5.647e-04] - note: |- - Reaction index: Chemkin #1927; RMG #82742 - PDep reaction: PDepNetwork #1019 - Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(14585); -- equation: C5H5O2(14491) <=> CO(108) + C4H5O(14585) # Reaction 1927 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.633, 0.4509, -0.06291, 1.565e-03] - - [15.75, 0.7219, -0.07443, -6.412e-03] - - [-0.6868, 0.3773, -3.653e-04, -0.01122] - - [-0.2926, 0.1142, 0.02635, -4.098e-03] - - [-0.09363, -7.908e-04, 0.01634, 2.443e-03] - - [-0.01461, -0.02152, 2.295e-03, 2.784e-03] - note: |- - Reaction index: Chemkin #1928; RMG #82977 - PDep reaction: PDepNetwork #1023 - Flux pairs: C5H5O2(14491), CO(108); C5H5O2(14491), C4H5O(14585); -- equation: C5H5O2(14481) <=> CO(108) + C4H5O(14585) # Reaction 1928 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.958, 0.3468, -0.2061, -0.04972] - - [4.429, 0.8837, -0.04335, 6.946e-03] - - [-0.5204, 0.403, 0.04912, -2.159e-03] - - [-0.3409, 0.07669, 0.04732, 1.604e-03] - - [-0.1492, -0.02869, 0.01463, 3.97e-03] - - [-0.04441, -0.02787, -2.308e-03, 1.695e-03] - note: |- - Reaction index: Chemkin #1929; RMG #84022 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(14585); -- equation: C5H5O2(14579) <=> CO(108) + C4H5O(14585) # Reaction 1929 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.23, 0.4004, -0.1063, -8.171e-03] - - [15.36, 0.6901, -0.09105, -5.444e-03] - - [-0.5625, 0.3633, 1.572e-04, -0.01126] - - [-0.2919, 0.09793, 0.02499, -8.251e-03] - - [-0.1044, -0.01436, 0.01498, -1.009e-03] - - [-0.02118, -0.02884, 1.823e-03, 1.653e-03] - note: |- - Reaction index: Chemkin #1930; RMG #89626 - PDep reaction: PDepNetwork #1170 - Flux pairs: C5H5O2(14579), CO(108); C5H5O2(14579), C4H5O(14585); -- equation: C5H5O2(1649) <=> CO(108) + C4H5O(14585) # Reaction 1930 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.752, -0.8539, -0.3913, -0.06447] - - [4.294, 1.705, 0.134, 0.0111] - - [-0.4916, 0.4065, 0.1252, 0.01235] - - [-0.3965, 0.0705, 0.03732, 3.629e-03] - - [-0.1287, 8.786e-03, 5.446e-04, -1.759e-03] - - [-0.02102, -5.299e-03, -9.119e-03, -1.153e-03] - note: |- - Reaction index: Chemkin #1931; RMG #94296 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(14585); -- equation: C5H5O2(16623) <=> CO(108) + C4H5O(14585) # Reaction 1931 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.6914, -1.748, -0.7033, -0.1187] - - [8.673, 1.788, 0.09615, -0.01566] - - [-0.4135, 0.2264, 0.07558, 0.0318] - - [-0.2668, -0.01717, 0.01682, 9.091e-03] - - [-0.1085, -6.178e-03, 5.489e-03, 1.81e-04] - - [-0.05695, 7.132e-03, 1.495e-03, 1.186e-04] - note: |- - Reaction index: Chemkin #1932; RMG #94858 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(14585); -- equation: C4H5O(14585) <=> hcch(101) + CH3CO(104) # Reaction 1932 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.3321, 1.329, -0.1735, -0.06422] - - [9.059, 0.1558, 0.1196, 0.01945] - - [-0.143, 0.03887, -0.0251, 0.03695] - - [-0.1358, 0.08042, -0.02334, 3.832e-03] - - [-0.1121, 0.06443, 7.874e-03, -8.694e-03] - - [-0.06634, 0.02515, 0.01569, -4.592e-03] - note: |- - Reaction index: Chemkin #1933; RMG #102287 - PDep reaction: PDepNetwork #1321 - Flux pairs: C4H5O(14585), hcch(101); C4H5O(14585), CH3CO(104); -- equation: C7H12O(3335) <=> NC3H7(175) + C4H5O(10382) # Reaction 1933 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.69, 0.1474, -0.03093, 1.523e-03] - - [23.0, 0.2755, -0.05547, 1.899e-03] - - [-0.3503, 0.2245, -0.03927, -7.261e-04] - - [-0.2012, 0.1587, -0.02016, -3.107e-03] - - [-0.1224, 0.09644, -4.815e-03, -3.923e-03] - - [-0.07134, 0.04952, 3.547e-03, -3.058e-03] - note: |- - Reaction index: Chemkin #1934; RMG #57120 - PDep reaction: PDepNetwork #743 - Flux pairs: C7H12O(3335), NC3H7(175); C7H12O(3335), C4H5O(10382); -- equation: C5H5O2(3323) <=> CO(108) + C4H5O(10382) # Reaction 1934 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.2, 1.907, -0.05445, -0.02188] - - [21.06, 0.02535, 0.01643, 8.29e-03] - - [-0.1094, 8.258e-03, 2.306e-03, -1.501e-03] - - [-0.1504, 0.01604, 8.737e-03, 2.696e-03] - - [-0.1541, 0.01019, 6.416e-03, 2.921e-03] - - [-0.1002, 2.863e-03, 1.982e-03, 1.095e-03] - note: |- - Reaction index: Chemkin #1935; RMG #82457 - PDep reaction: PDepNetwork #1019 - Flux pairs: C5H5O2(3323), CO(108); C5H5O2(3323), C4H5O(10382); -- equation: CO(108) + C4H5O(10382) <=> C5H5O2(14491) # Reaction 1935 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.75, 1.733, -0.1646, -0.07305] - - [22.12, 0.2432, 0.141, 0.05368] - - [-0.2791, -0.02444, -8.669e-03, 2.027e-03] - - [-0.03509, -0.0148, -9.566e-03, -4.326e-03] - - [0.02515, 1.996e-03, 5.776e-04, -4.039e-04] - - [0.01669, 3.454e-03, 2.155e-03, 9.159e-04] - note: |- - Reaction index: Chemkin #1936; RMG #106072 - PDep reaction: PDepNetwork #1498 - Flux pairs: CO(108), C5H5O2(14491); C4H5O(10382), C5H5O2(14491); -- equation: C5H5O2(14481) <=> CO(108) + C4H5O(10382) # Reaction 1936 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.43, 1.915, -0.05721, -0.0304] - - [20.46, 0.04876, 0.0324, 0.01659] - - [-0.2594, -3.426e-03, -1.905e-03, -5.771e-04] - - [-0.1435, 4.019e-03, 2.631e-03, 1.308e-03] - - [-0.07807, 5.284e-03, 3.548e-03, 1.854e-03] - - [-0.04928, 2.187e-03, 1.484e-03, 7.939e-04] - note: |- - Reaction index: Chemkin #1937; RMG #83976 - PDep reaction: PDepNetwork #1079 - Flux pairs: C5H5O2(14481), CO(108); C5H5O2(14481), C4H5O(10382); -- equation: CO(108) + C4H5O(10382) <=> C5H5O2(14579) # Reaction 1937 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.92, 1.732, -0.1655, -0.07359] - - [22.66, 0.2397, 0.1387, 0.05245] - - [-0.09966, -0.0278, -0.01095, 8.017e-04] - - [-7.457e-03, -0.01762, -0.01149, -5.371e-03] - - [0.01777, -2.587e-04, -9.586e-04, -1.232e-03] - - [7.634e-03, 1.71e-03, 9.717e-04, 2.839e-04] - note: |- - Reaction index: Chemkin #1938; RMG #106074 - PDep reaction: PDepNetwork #1498 - Flux pairs: CO(108), C5H5O2(14579); C4H5O(10382), C5H5O2(14579); -- equation: C5H5O2(1649) <=> CO(108) + C4H5O(10382) # Reaction 1938 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.34, 1.927, -0.04764, -0.0238] - - [18.35, 0.01427, 0.01099, 6.773e-03] - - [-0.431, 1.595e-03, 1.666e-03, 1.312e-03] - - [-0.3707, 0.0226, 0.01424, 6.497e-03] - - [-0.1262, 0.01408, 8.653e-03, 3.779e-03] - - [-0.0158, -1.264e-03, -9.883e-04, -5.996e-04] - note: |- - Reaction index: Chemkin #1939; RMG #94248 - PDep reaction: PDepNetwork #1225 - Flux pairs: C5H5O2(1649), CO(108); C5H5O2(1649), C4H5O(10382); -- equation: C5H5O2(16623) <=> CO(108) + C4H5O(10382) # Reaction 1939 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.69, 1.692, -0.1846, -0.07713] - - [22.69, -0.05377, -0.02112, 1.115e-03] - - [-0.3658, -0.07286, -0.03785, -0.01052] - - [-0.2509, -8.648e-03, -1.184e-03, 2.742e-03] - - [-0.1154, 7.484e-03, 7.227e-03, 5.147e-03] - - [-0.05898, 2.165e-03, 2.502e-03, 1.921e-03] - note: |- - Reaction index: Chemkin #1940; RMG #94810 - PDep reaction: PDepNetwork #1236 - Flux pairs: C5H5O2(16623), CO(108); C5H5O2(16623), C4H5O(10382); -- equation: C4H5O(14585) <=> C4H5O(10382) # Reaction 1940 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.209, 0.7339, -0.159, 5.368e-03] - - [3.265, 0.9007, -0.1049, -0.03056] - - [-0.2077, 0.3126, 0.0236, -0.01635] - - [-0.1148, 0.09308, 0.02162, 3.324e-03] - - [-0.07826, 0.05016, 5.084e-03, 3.899e-03] - - [-0.05654, 0.03365, 2.865e-03, 4.919e-04] - note: |- - Reaction index: Chemkin #1941; RMG #102300 - PDep reaction: PDepNetwork #1321 - Flux pairs: C4H5O(14585), C4H5O(10382); -- equation: C4H5O(10382) <=> hcch(101) + CH3CO(104) # Reaction 1941 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.003, -0.2066, -0.2947, -0.04347] - - [14.38, 0.7317, 9.559e-03, 0.01005] - - [-0.3262, 0.2499, -0.02798, 9.752e-03] - - [-0.1581, 0.1056, 1.721e-03, -7.026e-03] - - [-0.04499, 0.04291, 0.01983, -4.425e-03] - - [-8.534e-03, 0.0118, 0.01391, 1.203e-03] - note: |- - Reaction index: Chemkin #1942; RMG #102503 - PDep reaction: PDepNetwork #1332 - Flux pairs: C4H5O(10382), hcch(101); C4H5O(10382), CH3CO(104); -- equation: O2(16) + C4H5O(10382) <=> C4H5O3(17401) # Reaction 1942 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.14, 0.978, -0.1467, -5.887e-04] - - [-1.191, 0.8531, 0.02976, -0.03057] - - [-0.4562, 0.1683, 0.07229, 4.757e-03] - - [-0.1834, 0.02202, 0.02535, 9.425e-03] - - [-0.06371, -0.01521, 7.297e-03, 4.651e-03] - - [-5.062e-03, -0.02449, -1.272e-03, 2.326e-03] - note: |- - Reaction index: Chemkin #1943; RMG #102598 - PDep reaction: PDepNetwork #1333 - Flux pairs: O2(16), C4H5O3(17401); C4H5O(10382), C4H5O3(17401); -- equation: hcch(101) + C2H4(103) <=> H_rad(19) + C4H5-N(188) # Reaction 1943 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-19.56, -0.2977, -0.166, -0.05751] - - [24.18, 0.2225, 0.1117, 0.02695] - - [0.2734, 0.04397, 0.0301, 0.01501] - - [0.02324, 4.397e-03, 5.137e-03, 4.508e-03] - - [-0.02147, -2.277e-03, -6.883e-04, 5.019e-04] - - [-0.01777, -2.024e-03, -1.19e-03, -4.057e-04] - note: |- - Reaction index: Chemkin #1944; RMG #103954 - PDep reaction: PDepNetwork #1371 - Flux pairs: C2H4(103), C4H5-N(188); hcch(101), H_rad(19); -- equation: CO(108) + C6H8O(1809) <=> CO(108) + C6H8O(1955) # Reaction 1944 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-53.3, -0.0978, -0.0587, -0.02462] - - [50.54, 0.07891, 0.04165, 0.0118] - - [0.4683, -0.0328, -0.01744, -5.154e-03] - - [0.09872, 2.287e-03, 1.35e-03, 5.903e-04] - - [0.01825, 4.421e-03, 2.368e-03, 7.178e-04] - - [-5.68e-04, 2.165e-03, 1.441e-03, 7.092e-04] - note: |- - Reaction index: Chemkin #1945; RMG #103986 - PDep reaction: PDepNetwork #1393 - Flux pairs: C6H8O(1809), C6H8O(1955); CO(108), CO(108); -- equation: C8H11O(7414) <=> R1_44(40) + C7H8O(13282) # Reaction 1945 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.993, -1.032, -0.2784, 0.04307] - - [11.71, 1.146, -0.163, -0.04015] - - [-0.337, 0.5667, 0.01225, -0.04133] - - [-0.2475, 0.3023, 0.03277, -0.01797] - - [-0.1148, 0.1527, 0.02805, -6.751e-03] - - [-0.06252, 0.05204, 0.02282, -5.16e-04] - note: |- - Reaction index: Chemkin #1946; RMG #72024 - PDep reaction: PDepNetwork #922 - Flux pairs: C8H11O(7414), R1_44(40); C8H11O(7414), C7H8O(13282); -- equation: 2BF_radical_0(2) <=> R1_44(40) + C7H8O(13282) # Reaction 1946 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.39, -3.23, -1.391, -0.08534] - - [17.94, 2.873, 0.3769, -0.1031] - - [-0.6106, 0.7127, 0.2499, -8.494e-03] - - [-0.3127, 0.404, 0.1065, -2.147e-03] - - [-0.1012, 0.1335, 0.04011, 2.883e-03] - - [-0.08203, -0.0336, 0.01475, 6.938e-03] - note: |- - Reaction index: Chemkin #1947; RMG #72130 - PDep reaction: PDepNetwork #29 - Flux pairs: 2BF_radical_0(2), R1_44(40); 2BF_radical_0(2), C7H8O(13282); -- equation: 2BF_radical_1(4) <=> R1_44(40) + C7H8O(13282) # Reaction 1947 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.58, -3.187, -1.28, -0.08967] - - [17.54, 2.997, 0.3687, -0.0911] - - [-0.5266, 0.6333, 0.2028, -2.47e-03] - - [-0.2397, 0.3809, 0.09689, -8.526e-04] - - [-0.139, 0.1704, 0.0455, 2.893e-03] - - [-0.1204, -8.99e-03, 0.01685, 4.769e-03] - note: |- - Reaction index: Chemkin #1948; RMG #72163 - PDep reaction: PDepNetwork #30 - Flux pairs: 2BF_radical_1(4), R1_44(40); 2BF_radical_1(4), C7H8O(13282); -- equation: 2BF_radical_2(6) <=> R1_44(40) + C7H8O(13282) # Reaction 1948 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.78, -3.955, -0.9839, -0.01174] - - [17.15, 2.965, 0.1072, -0.08797] - - [-0.6871, 0.8337, 0.1331, -0.01668] - - [-0.3107, 0.4358, 0.06248, 9.933e-04] - - [-0.1194, 0.1891, 0.02916, -6.596e-03] - - [-0.09547, 8.291e-03, 0.01821, -4.947e-03] - note: |- - Reaction index: Chemkin #1949; RMG #72196 - PDep reaction: PDepNetwork #31 - Flux pairs: 2BF_radical_2(6), R1_44(40); 2BF_radical_2(6), C7H8O(13282); -- equation: 2BF_radical_3(8) <=> R1_44(40) + C7H8O(13282) # Reaction 1949 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.54, -4.059, -1.157, -0.06408] - - [22.28, 3.315, 0.1747, -0.08782] - - [-0.6191, 0.7758, 0.2041, -0.01116] - - [-0.1727, 0.3108, 0.1051, 2.669e-03] - - [-0.03943, 0.1173, 0.02522, 5.596e-03] - - [-0.09324, 5.254e-03, -8.273e-04, 3.406e-03] - note: |- - Reaction index: Chemkin #1950; RMG #72229 - PDep reaction: PDepNetwork #32 - Flux pairs: 2BF_radical_3(8), R1_44(40); 2BF_radical_3(8), C7H8O(13282); -- equation: C8H11O(10) <=> R1_44(40) + C7H8O(13282) # Reaction 1950 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.534, -2.378, -1.197, -0.1146] - - [12.13, 2.641, 0.3359, -0.08495] - - [-0.6041, 0.5466, 0.2392, 8.911e-03] - - [-0.2307, 0.2982, 0.1035, 7.332e-03] - - [-0.02033, 0.1172, 0.03816, 2.352e-03] - - [-0.0593, -0.01896, 0.01368, 5.447e-03] - note: |- - Reaction index: Chemkin #1951; RMG #72262 - PDep reaction: PDepNetwork #33 - Flux pairs: C8H11O(10), R1_44(40); C8H11O(10), C7H8O(13282); -- equation: C8H11O(12) <=> R1_44(40) + C7H8O(13282) # Reaction 1951 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.82, -2.197, -1.291, -0.144] - - [10.58, 2.433, 0.4281, -0.0695] - - [-0.2325, 0.4104, 0.1657, 2.816e-03] - - [-0.153, 0.3099, 0.1052, 5.068e-03] - - [-0.1582, 0.1473, 0.05662, 6.939e-03] - - [-0.1355, -5.081e-03, 0.01649, 6.145e-03] - note: |- - Reaction index: Chemkin #1952; RMG #72295 - PDep reaction: PDepNetwork #34 - Flux pairs: C8H11O(12), R1_44(40); C8H11O(12), C7H8O(13282); -- equation: C8H11O(14) <=> R1_44(40) + C7H8O(13282) # Reaction 1952 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.675, -3.138, -1.181, -0.02679] - - [10.54, 2.717, 0.2044, -0.1185] - - [-0.5352, 0.7139, 0.2042, -0.02978] - - [-0.2851, 0.3817, 0.0964, -5.88e-03] - - [-0.1619, 0.1423, 0.04098, 2.539e-03] - - [-0.1162, -0.0138, 0.01931, 6.248e-03] - note: |- - Reaction index: Chemkin #1953; RMG #72328 - PDep reaction: PDepNetwork #35 - Flux pairs: C8H11O(14), R1_44(40); C8H11O(14), C7H8O(13282); -- equation: C8H11O(1442) <=> R1_44(40) + C7H8O(13282) # Reaction 1953 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.69, -4.249, -1.081, -7.534e-03] - - [17.9, 3.101, 0.1485, -0.1019] - - [-0.525, 0.8642, 0.1421, -0.01821] - - [-0.2879, 0.4584, 0.06458, -2.714e-03] - - [-0.1609, 0.1934, 0.03192, -4.085e-03] - - [-0.1307, 6.791e-03, 0.01959, -2.172e-03] - note: |- - Reaction index: Chemkin #1954; RMG #72361 - PDep reaction: PDepNetwork #124 - Flux pairs: C8H11O(1442), R1_44(40); C8H11O(1442), C7H8O(13282); -- equation: C8H11O(1433) <=> R1_44(40) + C7H8O(13282) # Reaction 1954 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-14.46, -4.44, -1.227, -0.06709] - - [16.66, 3.195, 0.191, -0.08922] - - [-0.6951, 0.9048, 0.1682, -0.01096] - - [-0.2596, 0.4858, 0.08347, 1.604e-03] - - [-0.09615, 0.1854, 0.03252, -3.586e-03] - - [-0.1024, -9.344e-03, 0.01466, -2.703e-03] - note: |- - Reaction index: Chemkin #1955; RMG #72394 - PDep reaction: PDepNetwork #125 - Flux pairs: C8H11O(1433), R1_44(40); C8H11O(1433), C7H8O(13282); -- equation: C3H6(177) + C5H5O(1326) <=> R1_44(40) + C7H8O(13282) # Reaction 1955 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-15.45, -4.681, -1.18, -0.09638] - - [15.81, 3.022, 0.3975, -0.07529] - - [-0.3918, 0.534, 0.1978, -6.275e-03] - - [-0.0938, 0.3086, 0.1002, 4.126e-03] - - [-0.01008, 0.1188, 0.0427, 7.266e-03] - - [-0.06023, -0.03297, 0.01107, 5.988e-03] - note: |- - Reaction index: Chemkin #1956; RMG #72427 - PDep reaction: PDepNetwork #139 - Flux pairs: C5H5O(1326), C7H8O(13282); C3H6(177), R1_44(40); -- equation: C8H11O(1346) <=> R1_44(40) + C7H8O(13282) # Reaction 1956 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.12, -2.559, -1.005, -0.0222] - - [5.291, 2.621, 0.1451, -0.116] - - [-0.2991, 0.605, 0.188, -0.02316] - - [-0.1614, 0.3094, 0.1049, -7.015e-03] - - [-0.09714, 0.1165, 0.05114, 4.515e-03] - - [-0.07471, -0.0148, 0.02055, 8.403e-03] - note: |- - Reaction index: Chemkin #1957; RMG #72460 - PDep reaction: PDepNetwork #800 - Flux pairs: C8H11O(1346), R1_44(40); C8H11O(1346), C7H8O(13282); -- equation: C8H11O(1730) <=> R1_44(40) + C7H8O(13282) # Reaction 1957 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.587, -2.272, -0.9382, -0.03927] - - [4.321, 2.687, 0.2056, -0.1024] - - [-0.4358, 0.5951, 0.2041, -7.757e-03] - - [-0.1416, 0.2871, 0.1038, 1.547e-03] - - [-0.03256, 0.1026, 0.04376, 5.624e-03] - - [-0.05017, -0.02037, 0.0144, 6.259e-03] - note: |- - Reaction index: Chemkin #1958; RMG #72493 - PDep reaction: PDepNetwork #805 - Flux pairs: C8H11O(1730), R1_44(40); C8H11O(1730), C7H8O(13282); -- equation: C8H11O(3608) <=> R1_44(40) + C7H8O(13282) # Reaction 1958 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.786, -2.064, -0.8573, 7.083e-03] - - [4.631, 2.233, 0.06756, -0.1165] - - [-0.1875, 0.6431, 0.18, -0.03319] - - [-0.1693, 0.2932, 0.1075, -7.673e-03] - - [-0.09341, 0.1088, 0.05062, 6.151e-03] - - [-0.06256, -5.927e-03, 0.0227, 9.382e-03] - note: |- - Reaction index: Chemkin #1959; RMG #72526 - PDep reaction: PDepNetwork #806 - Flux pairs: C8H11O(3608), R1_44(40); C8H11O(3608), C7H8O(13282); -- equation: C8H11O(3731) <=> R1_44(40) + C7H8O(13282) # Reaction 1959 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [3.822, -1.734, -0.5808, 0.04485] - - [4.122, 2.021, -0.1223, -0.1132] - - [-0.1772, 0.6026, 0.1557, -0.0458] - - [-0.1899, 0.2399, 0.09285, -4.998e-03] - - [-0.04524, 0.09581, 0.04178, 4.161e-03] - - [-0.02813, 8.939e-03, 0.01814, 7.467e-03] - note: |- - Reaction index: Chemkin #1960; RMG #72559 - PDep reaction: PDepNetwork #913 - Flux pairs: C8H11O(3731), R1_44(40); C8H11O(3731), C7H8O(13282); -- equation: C8H11O(8514) <=> R1_44(40) + C7H8O(13282) # Reaction 1960 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.685, 0.3273, -0.08873, 5.686e-03] - - [12.16, 0.5083, -0.1117, -4.942e-03] - - [-0.3397, 0.318, -0.04442, -0.01284] - - [-0.1933, 0.1787, -6.308e-03, -0.0133] - - [-0.1114, 0.09419, 7.956e-03, -9.363e-03] - - [-0.06009, 0.04234, 0.0116, -4.805e-03] - note: |- - Reaction index: Chemkin #1961; RMG #72642 - PDep reaction: PDepNetwork #926 - Flux pairs: C8H11O(8514), R1_44(40); C8H11O(8514), C7H8O(13282); -- equation: C8H11O(13262) <=> R1_44(40) + C7H8O(13282) # Reaction 1961 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-3.809, -0.9889, -0.2392, 0.01797] - - [12.6, 1.357, -0.1973, -0.03655] - - [-0.3527, 0.5502, 0.02992, -0.03967] - - [-0.2051, 0.1713, 0.05881, -6.777e-03] - - [-0.08547, 0.08813, 0.02265, 4.959e-03] - - [-0.07032, 0.06291, 8.668e-03, 4.085e-05] - note: |- - Reaction index: Chemkin #1962; RMG #86317 - PDep reaction: PDepNetwork #1110 - Flux pairs: C8H11O(13262), R1_44(40); C8H11O(13262), C7H8O(13282); -- equation: O2(16) + C4H5O(10382) <=> C4H5O3(17405) # Reaction 1962 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.445, -0.1272, -0.3269, 9.931e-03] - - [-0.971, 1.36, 0.06939, -0.06121] - - [-0.4652, 0.3198, 0.07401, 3.269e-03] - - [-0.07699, 0.06795, 0.0183, 7.265e-03] - - [3.484e-03, -0.01354, 8.546e-03, 3.149e-03] - - [-0.01329, -9.519e-03, -1.239e-03, 7.539e-04] - note: |- - Reaction index: Chemkin #1963; RMG #102603 - PDep reaction: PDepNetwork #1333 - Flux pairs: O2(16), C4H5O3(17405); C4H5O(10382), C4H5O3(17405); -- equation: C4H5O3(17401) <=> C4H5O3(17405) # Reaction 1963 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.851, 0.7678, -0.05074, -0.01508] - - [1.62, 1.15, -0.01325, -0.04088] - - [-0.7266, 0.5664, 0.04433, -0.02293] - - [-0.3642, 0.2067, 0.02923, -2.501e-03] - - [-0.1504, 0.06321, 5.348e-03, 2.051e-03] - - [-0.05725, 0.02445, -6.702e-03, 1.117e-03] - note: |- - Reaction index: Chemkin #1964; RMG #103405 - PDep reaction: PDepNetwork #1363 - Flux pairs: C4H5O3(17401), C4H5O3(17405); -- equation: R1_44(40) + C5H5O(1326) <=> R1_44(40) + CdCCdCCJdO(406) # Reaction 1964 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.1969, -1.146, -0.2595, -0.02238] - - [8.603, 0.6231, -0.02579, -0.02856] - - [-0.1581, 0.1077, 0.07369, 8.149e-03] - - [-0.4199, -0.02151, 0.0274, 0.01421] - - [-0.2526, -0.04839, -3.933e-03, 8.293e-03] - - [-0.1089, -9.936e-03, -6.511e-03, -5.682e-04] - note: |- - Reaction index: Chemkin #1965; RMG #105545 - PDep reaction: PDepNetwork #228 - Flux pairs: C5H5O(1326), CdCCdCCJdO(406); R1_44(40), R1_44(40); -- equation: H_rad(19) + C8H13O2(2692) <=> H2(23) + C8H12O2(3210) # Reaction 1965 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.328} - note: |- - Reaction index: Chemkin #1966; RMG #105779 - Template reaction: Disproportionation - Flux pairs: H_rad(19), H2(23); C8H13O2(2692), C8H12O2(3210); - Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -- equation: H_rad(19) + C8H13O2(2841) <=> H2(23) + C8H12O2(3210) # Reaction 1966 - rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.376} - note: |- - Reaction index: Chemkin #1967; RMG #105780 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); H_rad(19), H2(23); - Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C -- equation: C6H7O(1786) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1967 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.591} - note: |- - Reaction index: Chemkin #1968; RMG #105862 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1786), C6H8O(1809); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C6H7O(1325) + C8H13O2(2692) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1968 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1969; RMG #105863 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2692), C8H12O2(3210); C6H7O(1325), C6H8O(1809); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C6H7O(1786) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1969 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.737} - note: |- - Reaction index: Chemkin #1970; RMG #105867 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1786), C6H8O(1809); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C6H7O(1325) + C8H13O2(2841) <=> C6H8O(1809) + C8H12O2(3210) # Reaction 1970 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1971; RMG #105868 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); C6H7O(1325), C6H8O(1809); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: C6H7O(1786) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335) # Reaction 1971 - rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 2.256} - note: |- - Reaction index: Chemkin #1972; RMG #105923 - Template reaction: Disproportionation - Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1786), C6H8O(1809); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R -- equation: C6H7O(1325) + C7H13O(10279) <=> C6H8O(1809) + C7H12O(3335) # Reaction 1972 - rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1973; RMG #105924 - Template reaction: Disproportionation - Flux pairs: C7H13O(10279), C7H12O(3335); C6H7O(1325), C6H8O(1809); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R -- equation: CO(108) + C4H5O(10382) <=> O(26) + C5H5O(1347) # Reaction 1973 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-42.55, -1.142e-03, -7.949e-04, -4.469e-04] - - [37.94, -3.707e-05, -2.545e-05, -1.39e-05] - - [-0.2847, 1.212e-03, 8.435e-04, 4.738e-04] - - [6.22e-03, 1.382e-04, 9.588e-05, 5.355e-05] - - [0.04227, -2.283e-04, -1.588e-04, -8.9e-05] - - [-8.559e-03, 7.372e-05, 5.136e-05, 2.89e-05] - note: |- - Reaction index: Chemkin #1974; RMG #106077 - PDep reaction: PDepNetwork #1498 - Flux pairs: C4H5O(10382), C5H5O(1347); CO(108), O(26); -- equation: CO(108) + C4H5O(10382) <=> CO(108) + C4H5O(14585) # Reaction 1974 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.78, -0.2524, -0.1559, -0.06934] - - [23.25, 0.2455, 0.1436, 0.05585] - - [-0.1239, -0.02714, -0.0104, 1.264e-03] - - [-0.1148, -0.01546, -0.01023, -4.878e-03] - - [-0.0786, 2.022e-03, 5.631e-04, -4.577e-04] - - [-0.05058, 3.229e-03, 2.062e-03, 9.232e-04] - note: |- - Reaction index: Chemkin #1975; RMG #106078 - PDep reaction: PDepNetwork #1498 - Flux pairs: C4H5O(10382), C4H5O(14585); CO(108), CO(108); -- equation: CO(108) + C4H5O(10382) <=> O(26) + C5H5O(1326) # Reaction 1975 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-35.95, -0.01894, -0.013, -7.109e-03] - - [31.15, 0.01394, 9.575e-03, 5.235e-03] - - [0.1797, -2.645e-03, -1.732e-03, -8.62e-04] - - [-0.247, 2.435e-03, 1.667e-03, 9.052e-04] - - [-0.1723, 2.822e-03, 1.93e-03, 1.047e-03] - - [-0.04708, 8.622e-04, 5.759e-04, 2.995e-04] - note: |- - Reaction index: Chemkin #1976; RMG #106079 - PDep reaction: PDepNetwork #1498 - Flux pairs: C4H5O(10382), C5H5O(1326); CO(108), O(26); -- equation: C6H6O(1445) <=> hcch(101) + P3-2(60) # Reaction 1976 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-38.09, 0.8952, -0.2726, -3.149e-03] - - [34.57, 0.7024, 0.08068, -0.05832] - - [-0.101, 0.2561, 0.03323, -0.01012] - - [-0.1779, -0.02323, 0.02944, 0.01493] - - [-0.08581, -0.06134, 0.01611, 9.307e-03] - - [-0.03312, -9.274e-03, -6.463e-03, 3.361e-03] - note: |- - Reaction index: Chemkin #1977; RMG #106292 - PDep reaction: PDepNetwork #191 - Flux pairs: C6H6O(1445), hcch(101); C6H6O(1445), P3-2(60); -- equation: hcch(101) + C3H6(177) <=> R1_44(40) + C4H5-N(188) # Reaction 1977 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.45, -0.421, -0.2117, -0.05577] - - [22.58, 0.3076, 0.1308, 0.01307] - - [0.2903, 0.06726, 0.04379, 0.01844] - - [8.866e-03, 8.643e-03, 9.902e-03, 7.909e-03] - - [-0.03064, -2.282e-03, 2.88e-04, 1.862e-03] - - [-0.02171, -2.291e-03, -1.246e-03, -1.923e-04] - note: |- - Reaction index: Chemkin #1978; RMG #106335 - PDep reaction: PDepNetwork #1461 - Flux pairs: C3H6(177), C4H5-N(188); hcch(101), R1_44(40); -- equation: C7H13O(10279) <=> NC3H7(175) + C4H6O(10309) # Reaction 1978 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.262, 0.2415, -0.07085, 7.255e-03] - - [13.47, 0.4243, -0.1155, 7.286e-03] - - [-0.2658, 0.2909, -0.05975, -5.909e-03] - - [-0.1696, 0.1606, -0.01315, -0.01262] - - [-0.03425, 0.07789, 6.792e-03, -0.01026] - - [-0.04985, 0.0394, 7.992e-03, -4.712e-03] - note: |- - Reaction index: Chemkin #1979; RMG #56309 - PDep reaction: PDepNetwork #740 - Flux pairs: C7H13O(10279), NC3H7(175); C7H13O(10279), C4H6O(10309); -- equation: C7H12O(3335) <=> C3H6(177) + C4H6O(10309) # Reaction 1979 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-12.4, 0.09088, -0.01903, 6.701e-04] - - [17.35, 0.1736, -0.03551, 9.657e-04] - - [0.123, 0.151, -0.02867, 2.171e-05] - - [-0.03646, 0.1193, -0.0195, -1.054e-03] - - [-0.0601, 0.08497, -0.01038, -1.806e-03] - - [-0.05032, 0.05394, -3.176e-03, -1.986e-03] - note: |- - Reaction index: Chemkin #1980; RMG #57136 - PDep reaction: PDepNetwork #743 - Flux pairs: C7H12O(3335), C3H6(177); C7H12O(3335), C4H6O(10309); -- equation: C4H6O(10309) + 2BF_radical_2(6) <=> C4H5O(10382) + 2BF(1) # Reaction 1980 - rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} - note: |- - Reaction index: Chemkin #1981; RMG #102567 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_2(6), 2BF(1); - Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C4H6O(10309) + 2BF_radical_1(4) <=> C4H5O(10382) + 2BF(1) # Reaction 1981 - rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} - note: |- - Reaction index: Chemkin #1982; RMG #102568 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_1(4), 2BF(1); - Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: C4H6O(10309) + 2BF_radical_3(8) <=> C4H5O(10382) + 2BF(1) # Reaction 1982 - rate-constant: {A: 7.856017e-11, b: 6.375, Ea: -0.46} - note: |- - Reaction index: Chemkin #1983; RMG #102569 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_3(8), 2BF(1); - Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: C4H6O(10309) + 2BF_radical_0(2) <=> C4H5O(10382) + 2BF(1) # Reaction 1983 - rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} - note: |- - Reaction index: Chemkin #1984; RMG #102570 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); 2BF_radical_0(2), 2BF(1); - Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: C4H6O(10309) + C8H11O(10) <=> C4H5O(10382) + 2BF(1) # Reaction 1984 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1985; RMG #102571 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(10), 2BF(1); - Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] - Euclidian distance = 2.8284271247461903 - family: H_Abstraction -- equation: C4H6O(10309) + C8H11O(12) <=> C4H5O(10382) + 2BF(1) # Reaction 1985 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1986; RMG #102572 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(12), 2BF(1); - Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] - Euclidian distance = 2.8284271247461903 - family: H_Abstraction -- equation: C4H6O(10309) + C8H11O(14) <=> C4H5O(10382) + 2BF(1) # Reaction 1986 - rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} - note: |- - Reaction index: Chemkin #1987; RMG #102573 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); C8H11O(14), 2BF(1); - Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: hydroperoxyl(17) + C4H5O(10382) <=> O2(16) + C4H6O(10309) # Reaction 1987 - rate-constant: {A: 2.998541e-04, b: 4.539, Ea: 18.834} - note: |- - Reaction index: Chemkin #1988; RMG #104690 - Template reaction: H_Abstraction - Flux pairs: C4H5O(10382), C4H6O(10309); hydroperoxyl(17), O2(16); - Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: R1_44(40) + C4H6O(10309) <=> P1_44(41) + C4H5O(10382) # Reaction 1988 - rate-constant: {A: 8.2e+05, b: 1.87, Ea: 6.62} - note: |- - Reaction index: Chemkin #1989; RMG #105898 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); R1_44(40), P1_44(41); - From training reaction 693 used for O/H/OneDeC;C_methyl - Exact match found for rate rule [O/H/OneDeC;C_methyl] - Euclidian distance = 0 - family: H_Abstraction -- equation: C4H6O(10309) + C6H7O(1786) <=> C4H5O(10382) + C6H8O(1809) # Reaction 1989 - rate-constant: {A: 7.856017e-11, b: 6.375, Ea: -0.46} - note: |- - Reaction index: Chemkin #1990; RMG #106025 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1786), C6H8O(1809); - Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] - Euclidian distance = 2.23606797749979 - family: H_Abstraction -- equation: C4H6O(10309) + C6H7O(1325) <=> C4H5O(10382) + C6H8O(1809) # Reaction 1990 - rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} - note: |- - Reaction index: Chemkin #1991; RMG #106026 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); C6H7O(1325), C6H8O(1809); - Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] - Euclidian distance = 1.0 - family: H_Abstraction -- equation: C4H6O(10309) <=> H_rad(19) + C4H5O(10382) # Reaction 1991 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-18.05, 0.5425, -0.1873, 0.0374] - - [24.15, 0.5626, -0.1006, -0.02229] - - [-0.2637, 0.1777, 0.02463, -0.02377] - - [-0.1152, 0.01578, 0.03776, -2.053e-03] - - [-0.05755, -0.01205, 0.01669, 7.222e-03] - - [-0.03954, -8.12e-04, 2.243e-03, 4.747e-03] - note: |- - Reaction index: Chemkin #1992; RMG #106807 - PDep reaction: PDepNetwork #1508 - Flux pairs: C4H6O(10309), H_rad(19); C4H6O(10309), C4H5O(10382); -- equation: C4H5O(10382) + PB8(20) <=> C4H6O(10309) + 2BF(1) # Reaction 1992 - rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 0.374} - note: |- - Reaction index: Chemkin #1993; RMG #106960 - Template reaction: Disproportionation - Flux pairs: PB8(20), 2BF(1); C4H5O(10382), C4H6O(10309); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H -- equation: C4H5O(10382) + PB9(21) <=> C4H6O(10309) + 2BF(1) # Reaction 1993 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1994; RMG #106964 - Template reaction: Disproportionation - Flux pairs: PB9(21), 2BF(1); C4H5O(10382), C4H6O(10309); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O(10382) + PB10(22) <=> C4H6O(10309) + 2BF(1) # Reaction 1994 - rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #1995; RMG #106968 - Template reaction: Disproportionation - Flux pairs: PB10(22), 2BF(1); C4H5O(10382), C4H6O(10309); - Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O(10382) + C8H13O(1335) <=> C4H6O(10309) + 2BF(1) # Reaction 1995 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #1996; RMG #106972 - Template reaction: Disproportionation - Flux pairs: C8H13O(1335), 2BF(1); C4H5O(10382), C4H6O(10309); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: O2(16) + C4H6O(10309) <=> H_rad(19) + C4H5O3(17401) # Reaction 1996 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-17.03, -5.625e-03, -3.871e-03, -2.127e-03] - - [22.26, 5.345e-03, 3.657e-03, 1.986e-03] - - [0.09883, 5.634e-04, 4.083e-04, 2.469e-04] - - [0.01032, -5.528e-04, -3.8e-04, -2.083e-04] - - [-4.023e-03, -5.932e-05, -4.345e-05, -2.675e-05] - - [-8.93e-03, 8.916e-05, 6.122e-05, 3.347e-05] - note: |- - Reaction index: Chemkin #1997; RMG #107349 - PDep reaction: PDepNetwork #1511 - Flux pairs: C4H6O(10309), C4H5O3(17401); O2(16), H_rad(19); -- equation: O2(16) + C4H6O(10309) <=> H_rad(19) + C4H5O3(17405) # Reaction 1997 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.17, -0.0488, -0.03256, -0.01683] - - [14.92, 0.05521, 0.03641, 0.01836] - - [8.117e-04, -4.249e-03, -2.31e-03, -6.383e-04] - - [-0.01296, -2.907e-03, -2.016e-03, -1.115e-03] - - [-7.722e-03, -5.045e-04, -3.893e-04, -2.59e-04] - - [-9.838e-03, 1.499e-04, 9.634e-05, 4.492e-05] - note: |- - Reaction index: Chemkin #1998; RMG #107512 - PDep reaction: PDepNetwork #1511 - Flux pairs: C4H6O(10309), C4H5O3(17405); O2(16), H_rad(19); -- equation: hydroperoxyl(17) + C4H6O(10309) <=> H2O2(28) + C4H5O(10382) # Reaction 1998 - rate-constant: {A: 4486.829, b: 2.72, Ea: 5.911} - note: |- - Reaction index: Chemkin #1999; RMG #107975 - Template reaction: H_Abstraction - Flux pairs: C4H6O(10309), C4H5O(10382); hydroperoxyl(17), H2O2(28); - Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] - Euclidian distance = 2.0 - family: H_Abstraction -- equation: O2(16) + C4H5O3(17405) <=> C4H5O5(18665) # Reaction 1999 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.91, 0.7255, -0.1544, 1.156e-03] - - [-0.7814, 0.7808, -0.06803, -0.04266] - - [-0.2388, 0.1851, 0.03215, -0.01695] - - [-0.03327, 1.105e-03, 0.0181, 2.098e-03] - - [-0.01175, 7.117e-04, 3.958e-03, 1.462e-03] - - [-0.02402, 0.01403, 5.146e-03, -6.322e-04] - note: |- - Reaction index: Chemkin #2000; RMG #106996 - PDep reaction: PDepNetwork #1514 - Flux pairs: O2(16), C4H5O5(18665); C4H5O3(17405), C4H5O5(18665); -- equation: O2(16) + C4H5O(10382) <=> H_rad(19) + C4H4O3(18324) # Reaction 2000 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-0.07517, -0.4356, -0.2426, -0.08535] - - [5.669, 0.3772, 0.1982, 0.05789] - - [0.3463, 0.01863, 0.01409, 8.934e-03] - - [0.09254, -3.891e-03, -3.023e-04, 1.62e-03] - - [8.113e-03, -0.01496, -5.503e-03, 3.273e-04] - - [1.632e-03, 2.639e-03, 3.653e-05, -1.082e-03] - note: |- - Reaction index: Chemkin #2001; RMG #105464 - PDep reaction: PDepNetwork #1333 - Flux pairs: C4H5O(10382), C4H4O3(18324); O2(16), H_rad(19); -- equation: C4H5O3(17401) <=> H_rad(19) + C4H4O3(18324) # Reaction 2001 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.705, 1.494, -0.2764, -0.09251] - - [10.04, 0.3847, 0.1999, 0.05609] - - [0.05647, 0.06081, 0.03331, 0.01222] - - [-0.08607, 7.302e-03, 5.051e-03, 2.895e-03] - - [-0.0653, -0.02108, -6.924e-03, 1.336e-03] - - [-2.098e-03, 4.762e-04, -6.338e-04, -9.221e-04] - note: |- - Reaction index: Chemkin #2002; RMG #105481 - PDep reaction: PDepNetwork #1363 - Flux pairs: C4H5O3(17401), H_rad(19); C4H5O3(17401), C4H4O3(18324); -- equation: C4H5O3(17405) <=> H_rad(19) + C4H4O3(18324) # Reaction 2002 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.976, 1.656, -0.1815, -0.05497] - - [14.94, 0.1974, 0.09679, 0.02165] - - [0.0778, 0.06139, 0.03018, 7.583e-03] - - [0.04579, -3.084e-03, -4.679e-04, 1.118e-03] - - [0.04778, -0.02103, -7.89e-03, 1.941e-04] - - [-7.242e-03, 6.77e-03, 2.553e-03, -9.426e-05] - note: |- - Reaction index: Chemkin #2003; RMG #105571 - PDep reaction: PDepNetwork #1459 - Flux pairs: C4H5O3(17405), H_rad(19); C4H5O3(17405), C4H4O3(18324); -- equation: O2(16) + C4H5O3(17405) <=> hydroperoxyl(17) + C4H4O3(18324) # Reaction 2003 - rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #2004; RMG #106976 - Template reaction: Disproportionation - Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 4.0 -- equation: O2(16) + C4H5O3(17405) <=> hydroperoxyl(17) + C4H4O3(18324) # Reaction 2004 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [6.965, -0.6115, -0.2315, -0.0285] - - [3.306, 0.5021, 0.1187, -0.03595] - - [0.299, -0.05042, 0.01295, 0.01662] - - [0.08595, -0.04658, -0.01823, 9.723e-04] - - [0.04165, 0.01357, 5.857e-04, -3.002e-03] - - [0.01701, 0.02122, 9.8e-03, 1.377e-03] - note: |- - Reaction index: Chemkin #2005; RMG #107001 - PDep reaction: PDepNetwork #1514 - Flux pairs: C4H5O3(17405), C4H4O3(18324); O2(16), hydroperoxyl(17); -- equation: hydroperoxyl(17) + C4H4O3(18324) <=> C4H5O5(18665) # Reaction 2005 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.351, 1.266, -0.2564, -0.01861] - - [3.404, 0.5033, 0.09657, -0.0471] - - [0.1577, 0.01261, 0.03015, 0.01094] - - [0.08506, -0.02425, -5.247e-03, 4.026e-03] - - [-1.657e-03, 0.01471, 1.209e-03, -2.081e-03] - - [-0.03441, 0.02113, 8.003e-03, 9.189e-05] - note: |- - Reaction index: Chemkin #2006; RMG #108800 - PDep reaction: PDepNetwork #1534 - Flux pairs: hydroperoxyl(17), C4H5O5(18665); C4H4O3(18324), C4H5O5(18665); -- equation: C4H5O3(17405) + 2BF_radical_2(6) <=> C4H4O3(18324) + 2BF(1) # Reaction 2006 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2007; RMG #108102 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O3(17405) + 2BF_radical_1(4) <=> C4H4O3(18324) + 2BF(1) # Reaction 2007 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2008; RMG #108106 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O3(17405) + 2BF_radical_3(8) <=> C4H4O3(18324) + 2BF(1) # Reaction 2008 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2009; RMG #108110 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O3(17405) + 2BF_radical_0(2) <=> C4H4O3(18324) + 2BF(1) # Reaction 2009 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2010; RMG #108114 - Template reaction: Disproportionation - Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O3(17405) + C8H11O(10) <=> C4H4O3(18324) + 2BF(1) # Reaction 2010 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2011; RMG #108118 - Template reaction: Disproportionation - Flux pairs: C8H11O(10), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O3(17405) + C8H11O(12) <=> C4H4O3(18324) + 2BF(1) # Reaction 2011 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2012; RMG #108122 - Template reaction: Disproportionation - Flux pairs: C8H11O(12), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: C4H5O3(17405) + C8H11O(14) <=> C4H4O3(18324) + 2BF(1) # Reaction 2012 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2013; RMG #108126 - Template reaction: Disproportionation - Flux pairs: C8H11O(14), 2BF(1); C4H5O3(17405), C4H4O3(18324); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: H_rad(19) + C4H5O3(17405) <=> H2(23) + C4H4O3(18324) # Reaction 2013 - rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} - note: |- - Reaction index: Chemkin #2014; RMG #108411 - Template reaction: Disproportionation - Flux pairs: C4H5O3(17405), C4H4O3(18324); H_rad(19), H2(23); - Estimated from node Root_Ext-1R!H-R_N-4R->O - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C8H13O2(2692) <=> H2O(27) + C8H12O2(3210) # Reaction 2014 - rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #2015; RMG #108428 - Template reaction: Disproportionation - Flux pairs: OH(18), H2O(27); C8H13O2(2692), C8H12O2(3210); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -- equation: OH(18) + C8H13O2(2841) <=> H2O(27) + C8H12O2(3210) # Reaction 2015 - rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} - note: |- - Reaction index: Chemkin #2016; RMG #108429 - Template reaction: Disproportionation - Flux pairs: C8H13O2(2841), C8H12O2(3210); OH(18), H2O(27); - Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C -- equation: hydroperoxyl(17) + C4H5O3(17405) <=> H2O2(28) + C4H4O3(18324) # Reaction 2016 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #2017; RMG #108559 - Template reaction: Disproportionation - Flux pairs: C4H5O3(17405), C4H4O3(18324); hydroperoxyl(17), H2O2(28); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: OH(18) + C4H5O3(17405) <=> H2O(27) + C4H4O3(18324) # Reaction 2017 - rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} - note: |- - Reaction index: Chemkin #2018; RMG #108599 - Template reaction: Disproportionation - Flux pairs: C4H5O3(17405), C4H4O3(18324); OH(18), H2O(27); - Estimated from node Root_Ext-1R!H-R - Multiplied by reaction path degeneracy 2.0 -- equation: C4H4O3(18324) <=> C4H4O3(18964) # Reaction 2018 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.938, 3.939, -0.02435, -1.833e-03] - - [0.8696, 5.526e-03, -6.278e-03, -7.485e-03] - - [-0.288, 0.06168, 0.02911, 4.976e-03] - - [-0.2484, 0.01532, 0.01332, 7.865e-03] - - [-0.1143, -0.01644, -7.263e-03, -3.176e-04] - - [-5.052e-03, -8.463e-03, -6.719e-03, -3.738e-03] - note: |- - Reaction index: Chemkin #2019; RMG #108698 - PDep reaction: PDepNetwork #1516 - Flux pairs: C4H4O3(18324), C4H4O3(18964); -- equation: C4H4O3(18324) <=> C4H4O3(18981) # Reaction 2019 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [7.416, 3.41, -0.2571, -0.04013] - - [-0.2149, 0.3173, 0.1111, -2.801e-03] - - [-0.7584, 0.01489, 0.03106, 0.02222] - - [-0.4055, -0.01308, 3.139e-03, 8.793e-03] - - [-0.2173, 0.0106, 3.971e-03, 2.797e-04] - - [-0.09558, 0.0181, 6.301e-03, -8.702e-04] - note: |- - Reaction index: Chemkin #2020; RMG #108718 - PDep reaction: PDepNetwork #1516 - Flux pairs: C4H4O3(18324), C4H4O3(18981); -- equation: C4H4O3(18964) <=> C4H4O3(18981) # Reaction 2020 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [8.156, 3.501, -0.2214, -0.03789] - - [-1.89, 0.3961, 0.1497, 5.594e-03] - - [-0.7631, 0.01834, 0.03182, 0.02248] - - [-0.2951, -0.01803, -4.131e-03, 3.96e-03] - - [-0.123, 8.661e-03, 1.18e-03, -1.928e-03] - - [-0.06339, 0.01473, 5.466e-03, -4.58e-04] - note: |- - Reaction index: Chemkin #2021; RMG #108865 - PDep reaction: PDepNetwork #1570 - Flux pairs: C4H4O3(18964), C4H4O3(18981); -- equation: R1_44(40) + C5H5O(1326) <=> C6H8O(8619) # Reaction 2021 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [11.02, -1.384, -0.2848, -0.02082] - - [0.3788, 1.135, -0.1488, -1.116e-03] - - [-0.3864, 0.4619, -0.02386, -0.03214] - - [-0.3472, 0.1123, 0.02989, -0.01028] - - [-0.1624, -0.01945, 0.01263, 3.329e-03] - - [-0.04617, -0.03505, -5.883e-03, 2.715e-03] - note: |- - Reaction index: Chemkin #2022; RMG #48399 - PDep reaction: PDepNetwork #228 - Flux pairs: R1_44(40), C6H8O(8619); C5H5O(1326), C6H8O(8619); -- equation: C6H8O(1809) <=> C6H8O(8619) # Reaction 2022 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-6.415, -0.06346, -0.184, -0.05197] - - [14.32, 0.5434, 0.03162, 0.02577] - - [-0.1572, 0.2209, -0.05564, 3.551e-04] - - [-0.1999, 0.1612, -0.01579, -6.912e-03] - - [-0.1289, 0.09414, 0.0122, -2.256e-03] - - [-0.07189, 0.03397, 0.01302, -5.441e-04] - note: |- - Reaction index: Chemkin #2023; RMG #77251 - PDep reaction: PDepNetwork #929 - Flux pairs: C6H8O(1809), C6H8O(8619); -- equation: C6H8O(4572) <=> C6H8O(8619) # Reaction 2023 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.094, 2.666, -0.6074, -0.1297] - - [8.382, 0.3191, 0.1138, -7.935e-04] - - [-3.493, 0.3412, 0.121, 1.233e-03] - - [-0.7739, -0.2583, -0.0944, -1.145e-03] - - [-0.1976, -0.1008, -0.02201, 7.815e-03] - - [-0.02536, 0.09822, 0.02956, -6.326e-03] - note: |- - Reaction index: Chemkin #2024; RMG #77811 - PDep reaction: PDepNetwork #304 - Flux pairs: C6H8O(4572), C6H8O(8619); -- equation: C6H8O(5069) <=> C6H8O(8619) # Reaction 2024 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.32, 2.587, -0.638, -0.132] - - [13.25, 0.2387, 0.08373, -1.81e-03] - - [-2.998, 0.3411, 0.1209, 1.473e-03] - - [-0.66, -0.248, -0.08929, -2.939e-04] - - [-0.2555, -0.09603, -0.01624, 0.0105] - - [-0.09351, 0.1037, 0.03408, -4.64e-03] - note: |- - Reaction index: Chemkin #2025; RMG #77838 - PDep reaction: PDepNetwork #393 - Flux pairs: C6H8O(5069), C6H8O(8619); -- equation: C6H8O(4568) <=> C6H8O(8619) # Reaction 2025 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.02, 2.588, -0.6373, -0.132] - - [12.94, 0.2405, 0.08439, -1.794e-03] - - [-2.988, 0.3411, 0.1209, 1.466e-03] - - [-0.6813, -0.2482, -0.08941, -3.154e-04] - - [-0.2598, -0.09612, -0.01637, 0.01044] - - [-0.08756, 0.1036, 0.03398, -4.685e-03] - note: |- - Reaction index: Chemkin #2026; RMG #77865 - PDep reaction: PDepNetwork #395 - Flux pairs: C6H8O(4568), C6H8O(8619); -- equation: C6H8O(3458) <=> C6H8O(8619) # Reaction 2026 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.48, 2.507, -0.6685, -0.1344] - - [22.52, 0.1546, 0.05228, -3.169e-03] - - [-3.19, 0.3373, 0.1197, 1.756e-03] - - [-0.5454, -0.2386, -0.08396, 1.063e-03] - - [-0.09227, -0.09287, -0.0104, 0.0139] - - [-0.01676, 0.1056, 0.03801, -2.22e-03] - note: |- - Reaction index: Chemkin #2027; RMG #77892 - PDep reaction: PDepNetwork #397 - Flux pairs: C6H8O(3458), C6H8O(8619); -- equation: C6H8O(5080) <=> C6H8O(8619) # Reaction 2027 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-13.88, 2.516, -0.6793, -0.1492] - - [13.5, 0.1755, 0.05169, -0.01083] - - [-3.062, 0.2939, 0.09512, -7.567e-03] - - [-0.6731, -0.2679, -0.09988, -3.919e-03] - - [-0.2557, -0.0956, -0.01539, 0.01103] - - [-0.1021, 0.1127, 0.03919, -2.941e-03] - note: |- - Reaction index: Chemkin #2028; RMG #77919 - PDep reaction: PDepNetwork #414 - Flux pairs: C6H8O(5080), C6H8O(8619); -- equation: C6H8O(8619) <=> C6H8O(4569) # Reaction 2028 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.66, 2.754, -0.5662, -0.1271] - - [23.21, -0.2982, -0.05184, 0.04761] - - [-3.775, 0.2013, 0.05415, -0.01684] - - [-0.6289, -0.2266, -0.09683, -0.02022] - - [4.44e-03, -0.1383, -0.02616, 8.51e-03] - - [0.05491, 0.09461, 0.02371, -0.01325] - note: |- - Reaction index: Chemkin #2029; RMG #109897 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), C6H8O(4569); -- equation: C6H8O(3457) <=> C6H8O(8619) # Reaction 2029 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-16.69, 2.567, -0.6245, -0.1147] - - [20.73, 0.1439, 0.04701, -8.067e-03] - - [-2.753, 0.4647, 0.1748, 0.01164] - - [-0.6741, -0.03628, 2.745e-03, 0.01339] - - [-0.2621, -0.1325, -0.02178, 0.01583] - - [-0.08593, -0.02703, -7.687e-03, 3.487e-04] - note: |- - Reaction index: Chemkin #2030; RMG #77973 - PDep reaction: PDepNetwork #493 - Flux pairs: C6H8O(3457), C6H8O(8619); -- equation: C6H8O(1955) <=> C6H8O(8619) # Reaction 2030 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-2.896, 1.261, 0.0327, -0.07524] - - [11.3, -0.08887, 0.1383, 0.07983] - - [-0.09478, 0.1448, -0.1003, 0.03182] - - [-0.2688, 0.2351, -0.0452, -0.01769] - - [-0.2221, 0.1317, 0.01806, -0.01684] - - [-0.1141, 0.02883, 0.02426, -2.454e-03] - note: |- - Reaction index: Chemkin #2031; RMG #78030 - PDep reaction: PDepNetwork #950 - Flux pairs: C6H8O(1955), C6H8O(8619); -- equation: C6H8O(5930) <=> C6H8O(8619) # Reaction 2031 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-8.411, -0.3686, 0.01143, -0.05036] - - [12.7, 0.5322, -0.07556, 0.09348] - - [-0.1627, 0.4671, -0.102, -0.01392] - - [-0.3128, 0.2273, 0.03159, -0.03433] - - [-0.1527, 0.05061, 0.04825, -1.011e-03] - - [-0.05848, -7.924e-03, 0.01157, 8.684e-03] - note: |- - Reaction index: Chemkin #2032; RMG #79268 - PDep reaction: PDepNetwork #384 - Flux pairs: C6H8O(5930), C6H8O(8619); -- equation: C6H8O(6376) <=> C6H8O(8619) # Reaction 2032 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [5.907, 1.628, 0.02843, -0.04177] - - [1.797, 0.3347, -0.06509, 0.06901] - - [-0.2492, 0.4929, -0.09743, 0.01262] - - [-0.3833, 0.2245, 6.766e-03, -0.04077] - - [-0.1606, 0.06407, 0.0506, -5.544e-03] - - [-0.06122, -4.914e-03, 0.01746, 0.01021] - note: |- - Reaction index: Chemkin #2033; RMG #80107 - PDep reaction: PDepNetwork #966 - Flux pairs: C6H8O(6376), C6H8O(8619); -- equation: C6H8O(8620) <=> C6H8O(8619) # Reaction 2033 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.683, 1.645, 0.04764, -0.02781] - - [3.017, 0.03029, -0.04405, 0.03909] - - [0.06108, 0.4669, -0.09971, 0.03346] - - [-0.4309, 0.2531, -9.201e-03, -0.03069] - - [-0.1956, 0.05609, 0.03908, -0.01777] - - [-0.02768, 6.174e-03, 0.02293, 9.546e-03] - note: |- - Reaction index: Chemkin #2034; RMG #80386 - PDep reaction: PDepNetwork #965 - Flux pairs: C6H8O(8620), C6H8O(8619); -- equation: C6H8O(8883) <=> C6H8O(8619) # Reaction 2034 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.117, 1.663, 0.04888, -0.023] - - [3.514, -0.0501, -0.03217, 0.02987] - - [0.2223, 0.4421, -0.1022, 0.03621] - - [-0.3968, 0.2774, -0.01416, -0.02458] - - [-0.2476, 0.05347, 0.03853, -0.0211] - - [-0.06183, 1.514e-03, 0.02215, 7.716e-03] - note: |- - Reaction index: Chemkin #2035; RMG #81319 - PDep reaction: PDepNetwork #967 - Flux pairs: C6H8O(8883), C6H8O(8619); -- equation: C6H8O(8619) <=> C6H8O(7194) # Reaction 2035 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.0, 2.865, -0.517, -0.1138] - - [23.13, -0.1332, 0.02453, 0.07268] - - [-3.888, 0.2362, 0.08068, 4.914e-03] - - [-0.7354, -0.3178, -0.1206, -4.113e-03] - - [-0.06933, -0.2943, -0.08137, 0.01491] - - [0.02549, -0.04733, -0.03728, -0.02041] - note: |- - Reaction index: Chemkin #2036; RMG #109902 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), C6H8O(7194); -- equation: O2(16) + C4H4O3(18981) <=> O2(16) + C4H4O3(18964) # Reaction 2036 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.18, -8.014e-06, -5.592e-06, -3.157e-06] - - [23.33, 5.764e-06, 4.022e-06, 2.271e-06] - - [-0.05347, -9.788e-08, -6.829e-08, -3.855e-08] - - [-0.03556, 4.922e-08, 3.435e-08, 1.939e-08] - - [-0.01173, 2.2e-08, 1.535e-08, 8.665e-09] - - [-4.061e-03, 1.591e-09, 1.11e-09, 6.268e-10] - note: |- - Reaction index: Chemkin #2037; RMG #109847 - PDep reaction: PDepNetwork #1577 - Flux pairs: C4H4O3(18981), C4H4O3(18964); O2(16), O2(16); -- equation: O2(16) + C4H4O3(18981) <=> O2(16) + C4H4O3(18324) # Reaction 2037 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.58, -7.937e-06, -5.538e-06, -3.126e-06] - - [24.94, 5.79e-06, 4.04e-06, 2.281e-06] - - [0.4334, -1.067e-07, -7.444e-08, -4.202e-08] - - [0.05194, 4.035e-08, 2.816e-08, 1.59e-08] - - [7.304e-03, 1.867e-08, 1.303e-08, 7.353e-09] - - [8.978e-03, 1.324e-09, 9.242e-10, 5.218e-10] - note: |- - Reaction index: Chemkin #2038; RMG #109848 - PDep reaction: PDepNetwork #1577 - Flux pairs: C4H4O3(18981), C4H4O3(18324); O2(16), O2(16); -- equation: C6H8O(8619) <=> C6H8O(7508) # Reaction 2038 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.79, 3.296, -0.3482, -0.1004] - - [25.75, 0.2426, 0.1391, 0.05022] - - [-3.022, 0.3817, 0.1276, -1.515e-03] - - [-0.7464, -0.04025, -0.02009, -4.954e-03] - - [-0.2481, -0.1016, -0.01476, 0.01399] - - [-0.08208, -2.7e-03, -1.22e-03, 3.135e-04] - note: |- - Reaction index: Chemkin #2039; RMG #109898 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), C6H8O(7508); -- equation: C6H8O(8619) <=> H_rad(19) + C6H7O(1786) # Reaction 2039 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.46, 0.353, -0.174, 9.627e-03] - - [25.13, 1.03, -0.03935, -0.03178] - - [-0.5829, 0.4194, 0.04922, -0.0328] - - [-0.3199, 0.06739, 0.04609, 1.158e-03] - - [-0.1113, -0.05184, 0.01184, 8.865e-03] - - [-0.02406, -0.05083, -5.992e-03, 4.548e-03] - note: |- - Reaction index: Chemkin #2040; RMG #109903 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1786); -- equation: C6H8O(8619) <=> H_rad(19) + C6H7O(1777) # Reaction 2040 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.79, 0.7875, -0.2428, -4.891e-03] - - [27.67, 0.9177, 0.06178, -0.03939] - - [-0.6425, 0.2419, 0.07485, -0.01361] - - [-0.3098, -0.01447, 0.03525, 0.01086] - - [-0.1008, -0.06429, -2.333e-03, 0.01095] - - [-0.02558, -0.03676, -0.0135, 2.457e-03] - note: |- - Reaction index: Chemkin #2041; RMG #109904 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1777); -- equation: C6H8O(8619) <=> H_rad(19) + C6H7O(1325) # Reaction 2041 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-31.5, 1.146, -0.3593, -0.07347] - - [29.52, 0.4771, 0.1889, 0.02767] - - [-0.9869, 0.2112, 0.03801, -0.01524] - - [-0.3867, 0.0129, 0.02163, 5.2e-03] - - [-0.1445, -0.04754, 2.626e-03, 0.01189] - - [-0.03931, -0.03079, -0.01344, 1.412e-03] - note: |- - Reaction index: Chemkin #2042; RMG #109906 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), H_rad(19); C6H8O(8619), C6H7O(1325); -- equation: C6H8O(8619) <=> R1_44(40) + C5H5O(1347) # Reaction 2042 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-37.59, 1.731, -0.1577, -0.0637] - - [30.57, 0.08747, 0.0528, 0.0218] - - [-2.712, 0.1505, 0.07339, 0.018] - - [-0.8976, -6.321e-03, -3.791e-03, -1.167e-03] - - [-0.2191, -0.05002, -0.01905, -9.562e-05] - - [-0.01554, -0.01555, -7.589e-03, -2.013e-03] - note: |- - Reaction index: Chemkin #2043; RMG #109907 - PDep reaction: PDepNetwork #1584 - Flux pairs: C6H8O(8619), R1_44(40); C6H8O(8619), C5H5O(1347); -- equation: C4H4O3(18324) <=> C4H4O3(19091) # Reaction 2043 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.349, 3.349, -0.2832, -0.04359] - - [-0.3379, 0.2273, 0.07064, -9.74e-03] - - [-1.111, -0.03167, 0.01098, 0.01898] - - [-0.5588, -0.03174, -3.201e-03, 8.964e-03] - - [-0.2111, 4.696e-03, 2.932e-03, 1.286e-03] - - [-0.03535, 0.01727, 6.454e-03, -4.449e-04] - note: |- - Reaction index: Chemkin #2044; RMG #108934 - PDep reaction: PDepNetwork #1516 - Flux pairs: C4H4O3(18324), C4H4O3(19091); -- equation: C4H4O3(18964) <=> C4H4O3(19091) # Reaction 2044 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.896, 3.436, -0.2491, -0.04189] - - [-2.151, 0.3267, 0.1145, -3.266e-03] - - [-1.115, -4.151e-03, 0.02214, 0.02066] - - [-0.4577, -0.02535, -4.669e-03, 5.967e-03] - - [-0.1358, 5.995e-03, 1.259e-03, -7.658e-04] - - [-0.01601, 0.01589, 5.93e-03, -4.674e-04] - note: |- - Reaction index: Chemkin #2045; RMG #108981 - PDep reaction: PDepNetwork #1570 - Flux pairs: C4H4O3(18964), C4H4O3(19091); -- equation: C4H4O3(18981) <=> C4H4O3(19091) # Reaction 2045 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [4.473, 0.3523, -0.08412, 0.04656] - - [3.476, 0.3981, -0.03747, 0.04174] - - [-0.9535, 0.06664, 0.05313, 8.854e-03] - - [-0.4632, -0.03311, 0.04443, 2.073e-03] - - [-0.195, -7.642e-03, 0.01428, -2.491e-04] - - [-0.07748, 0.0203, 1.3e-03, -2.244e-03] - note: |- - Reaction index: Chemkin #2046; RMG #109077 - PDep reaction: PDepNetwork #1571 - Flux pairs: C4H4O3(18981), C4H4O3(19091); -- equation: C2H5(127) + C6H6O(1445) <=> H_rad(19) + C8H10O(1397) # Reaction 2046 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [0.1245, -1.826, -0.1728, -0.03668] - - [7.64, 0.6196, -0.102, 0.01434] - - [0.6568, 0.4266, -0.05676, -0.01192] - - [0.1163, 0.247, 0.01136, -0.0198] - - [-0.04711, 0.07642, 0.03304, -0.01848] - - [-0.05718, -8.691e-03, 0.02787, -7.415e-03] - note: |- - Reaction index: Chemkin #2047; RMG #113871 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C8H10O(1397); C2H5(127), H_rad(19); -- equation: C2H5(127) + C6H6O(1445) <=> H_rad(19) + C8H10O(1422) # Reaction 2047 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [2.588, -1.523, -0.09837, -1.513e-03] - - [6.802, 0.771, -0.1335, -0.01315] - - [0.4011, 0.387, -0.01614, -0.02428] - - [-0.1361, 0.08319, 0.04762, -0.01663] - - [-0.05216, -0.02803, 0.0392, -2.054e-04] - - [0.02356, -0.01898, 8.735e-03, 7.244e-03] - note: |- - Reaction index: Chemkin #2048; RMG #113872 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C8H10O(1422); C2H5(127), H_rad(19); -- equation: C2H5(127) + C6H6O(1445) <=> R1_44(40) + C7H8O(1423) # Reaction 2048 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [1.989, -1.859, -0.1759, -0.03922] - - [7.174, 0.5984, -0.09459, 0.01758] - - [0.709, 0.4152, -0.06195, -8.407e-03] - - [0.1144, 0.2525, 3.367e-03, -0.01765] - - [-0.04901, 0.08617, 0.02722, -0.01907] - - [-0.05852, -2.47e-03, 0.02659, -9.684e-03] - note: |- - Reaction index: Chemkin #2049; RMG #113873 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C7H8O(1423); C2H5(127), R1_44(40); -- equation: C2H5(127) + C6H6O(1445) <=> H_rad(19) + C8H10O(1374) # Reaction 2049 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-5.415, -2.544, -0.4464, -0.02909] - - [10.75, 1.241, 0.02617, -0.01938] - - [0.9529, 0.5337, -2.301e-03, -0.03842] - - [0.1348, 0.2752, 0.06262, -0.02546] - - [-0.06008, 0.05531, 0.06364, 5.57e-04] - - [-0.07445, -0.03736, 0.02759, 0.01064] - note: |- - Reaction index: Chemkin #2050; RMG #113874 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C8H10O(1374); C2H5(127), H_rad(19); -- equation: C2H5(127) + C6H6O(1445) <=> C2H4(103) + C6H7O(1325) # Reaction 2050 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-4.234, -2.732, -0.5002, -0.03863] - - [10.19, 1.272, 0.03175, -0.02429] - - [0.9852, 0.5931, 0.01966, -0.02683] - - [0.1244, 0.3023, 0.06443, -0.01954] - - [-0.07969, 0.04819, 0.05255, -4.642e-03] - - [-0.08439, -0.04276, 0.02368, 5.584e-03] - note: |- - Reaction index: Chemkin #2051; RMG #113875 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C6H7O(1325); C2H5(127), C2H4(103); -- equation: C2H5(127) + C6H6O(1445) <=> R1_44(40) + C7H8O(7420) # Reaction 2051 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-11.16, -3.326, -0.7669, -0.1013] - - [15.59, 2.3, 0.148, -0.06275] - - [0.2944, 0.4506, 0.1967, -5.387e-03] - - [-0.07858, 0.05878, 0.09498, 0.03005] - - [-0.06468, -0.02165, 7.033e-03, 0.01094] - - [-0.05685, -0.02665, -9.607e-03, -1.307e-03] - note: |- - Reaction index: Chemkin #2052; RMG #113877 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C7H8O(7420); C2H5(127), R1_44(40); -- equation: C2H5(127) + C6H6O(1445) <=> R1_44(40) + C7H8O(13282) # Reaction 2052 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-9.695, -5.535, -1.131, -0.08384] - - [12.9, 3.54, 0.2699, -0.09545] - - [-0.3253, 0.6643, 0.1903, -1.564e-04] - - [-0.1851, 0.215, 0.09291, 0.0111] - - [-0.05297, 0.0712, 0.0306, 4.721e-03] - - [-0.04802, -0.01215, 3.208e-03, 9.386e-04] - note: |- - Reaction index: Chemkin #2053; RMG #113878 - PDep reaction: PDepNetwork #1728 - Flux pairs: C6H6O(1445), C7H8O(13282); C2H5(127), R1_44(40); -- equation: NC3H7O(261) <=> [CH2][O](2650) + C2H5(127) # Reaction 2053 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-20.66, 1.804, -0.1184, -0.0499] - - [25.45, 0.1415, 0.0784, 0.02576] - - [-0.1965, -0.01873, -7.534e-03, 3.871e-04] - - [-3.105e-03, -0.01598, -9.72e-03, -3.954e-03] - - [-9.997e-03, 8.151e-04, -2.97e-06, -4.938e-04] - - [-0.02645, 5.226e-03, 3.184e-03, 1.318e-03] - note: |- - Reaction index: Chemkin #2054; RMG #16991 - PDep reaction: PDepNetwork #179 - Flux pairs: NC3H7O(261), [CH2][O](2650); NC3H7O(261), C2H5(127); -- equation: CH2O(86) + C3H6(177) <=> [CH2][O](2650) + C3H6(177) # Reaction 2054 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.41, -6.969e-06, -4.863e-06, -2.745e-06] - - [26.55, 4.563e-06, 3.184e-06, 1.798e-06] - - [0.5306, -1.058e-07, -7.379e-08, -4.165e-08] - - [0.1471, 2.434e-08, 1.699e-08, 9.589e-09] - - [0.0375, 1.338e-08, 9.338e-09, 5.271e-09] - - [8.63e-03, 2.13e-09, 1.486e-09, 8.391e-10] - note: |- - Reaction index: Chemkin #2055; RMG #47290 - PDep reaction: PDepNetwork #502 - Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C3H6(177) <=> [CH2][O](2650) + C3H6(177) # Reaction 2055 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.39, -6.915e-06, -4.825e-06, -2.724e-06] - - [26.08, 4.526e-06, 3.158e-06, 1.783e-06] - - [0.5187, -1.042e-07, -7.272e-08, -4.105e-08] - - [0.1422, 2.441e-08, 1.703e-08, 9.614e-09] - - [0.0404, 1.326e-08, 9.253e-09, 5.224e-09] - - [0.01261, 2.112e-09, 1.474e-09, 8.321e-10] - note: |- - Reaction index: Chemkin #2056; RMG #47777 - PDep reaction: PDepNetwork #500 - Flux pairs: C3H6(177), C3H6(177); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C2H4(103) <=> [CH2][O](2650) + C2H4(103) # Reaction 2056 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.17, -6.608e-06, -4.611e-06, -2.603e-06] - - [26.55, 4.306e-06, 3.004e-06, 1.696e-06] - - [0.4824, -9.472e-08, -6.609e-08, -3.731e-08] - - [0.1453, 2.485e-08, 1.734e-08, 9.789e-09] - - [0.04419, 1.245e-08, 8.687e-09, 4.904e-09] - - [0.01373, 1.962e-09, 1.369e-09, 7.729e-10] - note: |- - Reaction index: Chemkin #2057; RMG #51195 - PDep reaction: PDepNetwork #646 - Flux pairs: C2H4(103), C2H4(103); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + CH2O(86) <=> [CH2][O](2650) + [CH2][O](2650) # Reaction 2057 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-48.68, -0.228, -0.1299, -0.04736] - - [46.23, 0.2024, 0.1094, 0.03423] - - [-0.1702, 0.0229, 0.01717, 9.983e-03] - - [-0.08179, -4.243e-03, -1.517e-03, 4.186e-04] - - [-0.02945, -3.282e-03, -1.956e-03, -7.513e-04] - - [-7.024e-03, -1.295e-03, -8.366e-04, -3.953e-04] - note: |- - Reaction index: Chemkin #2058; RMG #53453 - PDep reaction: PDepNetwork #720 - Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + CH2O(86) <=> CH2O(86) + [CH2][O](2650) # Reaction 2058 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-51.94, -5.885e-06, -4.107e-06, -2.318e-06] - - [46.77, 4.037e-06, 2.817e-06, 1.59e-06] - - [0.1602, -3.536e-08, -2.467e-08, -1.392e-08] - - [0.05336, 4.317e-08, 3.012e-08, 1.7e-08] - - [0.01231, 1.929e-08, 1.346e-08, 7.6e-09] - - [2.197e-03, 4.727e-09, 3.299e-09, 1.862e-09] - note: |- - Reaction index: Chemkin #2059; RMG #53774 - PDep reaction: PDepNetwork #719 - Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); -- equation: CH2O(86) + CH2O(86) <=> CH2O(86) + [CH2][O](2650) # Reaction 2059 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-52.22, -7.312e-06, -5.102e-06, -2.88e-06] - - [46.8, 4.825e-06, 3.366e-06, 1.9e-06] - - [0.1755, -1.191e-07, -8.307e-08, -4.689e-08] - - [0.07208, 2.27e-08, 1.584e-08, 8.941e-09] - - [0.03041, 1.457e-08, 1.017e-08, 5.739e-09] - - [0.01175, 2.469e-09, 1.723e-09, 9.726e-10] - note: |- - Reaction index: Chemkin #2060; RMG #54004 - PDep reaction: PDepNetwork #718 - Flux pairs: CH2O(86), [CH2][O](2650); CH2O(86), CH2O(86); -- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2060 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.71, -9.128e-06, -6.369e-06, -3.596e-06] - - [26.23, 6.125e-06, 4.274e-06, 2.413e-06] - - [0.5454, -1.709e-07, -1.193e-07, -6.732e-08] - - [0.1034, 1.742e-08, 1.215e-08, 6.861e-09] - - [0.02132, 1.896e-08, 1.323e-08, 7.467e-09] - - [6.404e-03, 3.819e-09, 2.665e-09, 1.504e-09] - note: |- - Reaction index: Chemkin #2061; RMG #62027 - PDep reaction: PDepNetwork #778 - Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2061 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.01, -5.948e-06, -4.15e-06, -2.343e-06] - - [25.55, 4.253e-06, 2.967e-06, 1.675e-06] - - [0.5365, -1.317e-07, -9.187e-08, -5.186e-08] - - [0.1377, -1.574e-09, -1.099e-09, -6.204e-10] - - [0.03711, 8.224e-09, 5.738e-09, 3.24e-09] - - [0.0155, 1.281e-09, 8.94e-10, 5.047e-10] - note: |- - Reaction index: Chemkin #2062; RMG #62166 - PDep reaction: PDepNetwork #777 - Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2062 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.24, -4.351e-06, -3.036e-06, -1.714e-06] - - [27.01, 2.897e-06, 2.022e-06, 1.141e-06] - - [0.5275, -6.705e-08, -4.679e-08, -2.641e-08] - - [0.129, 9.765e-09, 6.813e-09, 3.846e-09] - - [0.0165, 1.08e-08, 7.536e-09, 4.254e-09] - - [-9.234e-04, 2.698e-09, 1.883e-09, 1.063e-09] - note: |- - Reaction index: Chemkin #2063; RMG #62253 - PDep reaction: PDepNetwork #776 - Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C7H12O(3335) <=> [CH2][O](2650) + C7H12O(3335) # Reaction 2063 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.13, -9.686e-06, -6.759e-06, -3.816e-06] - - [27.34, 6.53e-06, 4.557e-06, 2.572e-06] - - [0.3327, -1.849e-07, -1.29e-07, -7.282e-08] - - [0.06805, 1.562e-08, 1.09e-08, 6.154e-09] - - [0.01389, 1.998e-08, 1.394e-08, 7.871e-09] - - [5.252e-03, 4.121e-09, 2.875e-09, 1.623e-09] - note: |- - Reaction index: Chemkin #2064; RMG #62336 - PDep reaction: PDepNetwork #775 - Flux pairs: C7H12O(3335), C7H12O(3335); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2064 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.5, -8.58e-06, -5.987e-06, -3.38e-06] - - [27.02, 5.755e-06, 4.015e-06, 2.267e-06] - - [0.5607, -1.601e-07, -1.117e-07, -6.307e-08] - - [0.1349, 1.671e-08, 1.166e-08, 6.582e-09] - - [0.03365, 1.777e-08, 1.24e-08, 7.002e-09] - - [0.0103, 3.542e-09, 2.471e-09, 1.395e-09] - note: |- - Reaction index: Chemkin #2065; RMG #69326 - PDep reaction: PDepNetwork #853 - Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2065 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-22.98, -0.2041, -0.1097, -0.03498] - - [25.27, 0.2601, 0.1349, 0.03847] - - [0.09502, -0.0361, -0.01177, 3.12e-03] - - [0.02902, -0.02434, -0.01496, -6.135e-03] - - [0.02483, -1.695e-04, -1.361e-03, -1.708e-03] - - [0.01411, 3.481e-03, 1.923e-03, 5.758e-04] - note: |- - Reaction index: Chemkin #2066; RMG #69398 - PDep reaction: PDepNetwork #852 - Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2066 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.95, -8.598e-06, -6.0e-06, -3.387e-06] - - [25.32, 5.769e-06, 4.025e-06, 2.272e-06] - - [0.492, -1.608e-07, -1.122e-07, -6.332e-08] - - [0.1519, 1.66e-08, 1.158e-08, 6.538e-09] - - [0.05971, 1.787e-08, 1.247e-08, 7.039e-09] - - [0.03584, 3.6e-09, 2.512e-09, 1.418e-09] - note: |- - Reaction index: Chemkin #2067; RMG #69515 - PDep reaction: PDepNetwork #851 - Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2067 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-28.65, -8.429e-06, -5.881e-06, -3.32e-06] - - [26.96, 5.651e-06, 3.943e-06, 2.226e-06] - - [0.5154, -1.568e-07, -1.094e-07, -6.174e-08] - - [0.16, 1.679e-08, 1.171e-08, 6.612e-09] - - [0.03889, 1.754e-08, 1.224e-08, 6.908e-09] - - [9.812e-03, 3.513e-09, 2.452e-09, 1.384e-09] - note: |- - Reaction index: Chemkin #2068; RMG #69624 - PDep reaction: PDepNetwork #850 - Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2068 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.93, -0.3295, -0.1799, -0.05909] - - [25.56, 0.235, 0.1138, 0.0238] - - [0.2065, 0.05026, 0.03361, 0.01588] - - [0.0139, 7.861e-03, 7.387e-03, 5.486e-03] - - [-0.02442, -2.177e-04, 5.557e-04, 1.009e-03] - - [-0.01302, -7.204e-04, -5.485e-04, -2.525e-04] - note: |- - Reaction index: Chemkin #2069; RMG #69706 - PDep reaction: PDepNetwork #849 - Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H6O(1445) <=> [CH2][O](2650) + C6H6O(1445) # Reaction 2069 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-26.33, -8.429e-06, -5.881e-06, -3.32e-06] - - [26.05, 5.652e-06, 3.943e-06, 2.226e-06] - - [0.5725, -1.565e-07, -1.092e-07, -6.165e-08] - - [0.1366, 1.696e-08, 1.184e-08, 6.682e-09] - - [0.04044, 1.767e-08, 1.233e-08, 6.959e-09] - - [8.212e-03, 3.604e-09, 2.515e-09, 1.42e-09] - note: |- - Reaction index: Chemkin #2070; RMG #69826 - PDep reaction: PDepNetwork #848 - Flux pairs: C6H6O(1445), C6H6O(1445); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2070 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-25.31, -4.875e-05, -3.402e-05, -1.92e-05] - - [25.38, 4.658e-05, 3.25e-05, 1.835e-05] - - [0.5002, -3.083e-06, -2.151e-06, -1.214e-06] - - [0.1273, -1.052e-06, -7.342e-07, -4.145e-07] - - [0.0226, -1.45e-07, -1.012e-07, -5.714e-08] - - [2.924e-03, 8.226e-09, 5.738e-09, 3.238e-09] - note: |- - Reaction index: Chemkin #2071; RMG #73942 - PDep reaction: PDepNetwork #879 - Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2071 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.82, -1.031e-03, -7.184e-04, -4.046e-04] - - [26.99, -3.395e-04, -2.361e-04, -1.324e-04] - - [0.1357, 4.869e-04, 3.395e-04, 1.914e-04] - - [-0.1458, 4.842e-04, 3.373e-04, 1.897e-04] - - [-0.1399, 2.638e-04, 1.836e-04, 1.031e-04] - - [-0.06847, 8.144e-05, 5.657e-05, 3.166e-05] - note: |- - Reaction index: Chemkin #2072; RMG #74033 - PDep reaction: PDepNetwork #878 - Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2072 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.44, -0.1033, -0.06703, -0.03268] - - [25.75, 0.07485, 0.04734, 0.0218] - - [0.2199, 0.02224, 0.01501, 7.902e-03] - - [-0.09906, 6.273e-03, 4.423e-03, 2.531e-03] - - [-0.06605, -2.636e-04, -3.769e-05, 1.292e-04] - - [-7.772e-03, -2.207e-03, -1.416e-03, -6.689e-04] - note: |- - Reaction index: Chemkin #2073; RMG #74101 - PDep reaction: PDepNetwork #877 - Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(4569) <=> [CH2][O](2650) + C6H8O(4569) # Reaction 2073 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-27.81, -9.663e-06, -6.743e-06, -3.806e-06] - - [28.12, 6.455e-06, 4.504e-06, 2.543e-06] - - [0.1951, -4.943e-08, -3.449e-08, -1.946e-08] - - [0.05977, -4.555e-08, -3.178e-08, -1.794e-08] - - [0.01433, 2.596e-08, 1.811e-08, 1.023e-08] - - [3.877e-03, 5.927e-09, 4.136e-09, 2.335e-09] - note: |- - Reaction index: Chemkin #2074; RMG #76176 - PDep reaction: PDepNetwork #876 - Flux pairs: C6H8O(4569), C6H8O(4569); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2074 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.05, -0.2306, -0.1241, -0.03962] - - [25.63, 0.2848, 0.1468, 0.04072] - - [0.03354, -0.02688, -4.758e-03, 7.26e-03] - - [-0.02132, -0.03181, -0.01885, -7.063e-03] - - [6.08e-03, -1.896e-03, -2.898e-03, -2.811e-03] - - [5.976e-03, 6.302e-03, 3.254e-03, 7.557e-04] - note: |- - Reaction index: Chemkin #2075; RMG #107061 - PDep reaction: PDepNetwork #1466 - Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2075 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-24.25, -0.3589, -0.189, -0.05626] - - [26.47, 0.2739, 0.1289, 0.02436] - - [0.1235, 0.06576, 0.04281, 0.01913] - - [-0.06726, 9.945e-03, 9.206e-03, 6.661e-03] - - [-0.05228, -4.64e-03, -1.601e-03, 5.958e-04] - - [-0.0144, -5.033e-03, -2.896e-03, -9.83e-04] - note: |- - Reaction index: Chemkin #2076; RMG #107136 - PDep reaction: PDepNetwork #1465 - Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2076 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-21.93, -0.352, -0.1858, -0.05554] - - [25.43, 0.2734, 0.1309, 0.02679] - - [0.03004, 0.07582, 0.04747, 0.02015] - - [-0.1348, 0.01057, 0.01013, 7.45e-03] - - [-0.09063, -7.054e-03, -2.718e-03, 4.551e-04] - - [-0.02974, -7.523e-03, -4.372e-03, -1.547e-03] - note: |- - Reaction index: Chemkin #2077; RMG #107222 - PDep reaction: PDepNetwork #1464 - Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -- equation: CH2O(86) + C6H8O(1809) <=> [CH2][O](2650) + C6H8O(1809) # Reaction 2077 - duplicate: true - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-23.79, -0.1144, -0.0702, -0.03044] - - [26.06, 0.1468, 0.08832, 0.03651] - - [0.06132, -0.02206, -0.0107, -1.812e-03] - - [-0.02343, -0.01377, -9.308e-03, -4.81e-03] - - [0.01015, 6.274e-04, -7.087e-06, -4.362e-04] - - [0.01458, 3.173e-03, 2.021e-03, 9.326e-04] - note: |- - Reaction index: Chemkin #2078; RMG #107301 - PDep reaction: PDepNetwork #1463 - Flux pairs: C6H8O(1809), C6H8O(1809); CH2O(86), [CH2][O](2650); -- equation: C3H6(177) + C6H8O(3458) <=> R1_44(40) + C8H11O(10) # Reaction 2078 - type: Chebyshev - temperature-range: [300.0, 2010.0] - pressure-range: [0.01 atm, 98.692 atm] - data: - - [-30.5, -5.28e-09, -3.684e-09, -2.08e-09] - - [25.65, 3.124e-09, 2.18e-09, 1.231e-09] - - [0.1778, 6.154e-11, 4.294e-11, 2.424e-11] - - [-2.269e-03, -6.093e-12, -4.242e-12, -2.391e-12] - - [-9.633e-03, 4.141e-12, 2.884e-12, 1.628e-12] - - [-5.345e-03, 2.329e-12, 1.637e-12, 9.308e-13] - note: |- - Reaction index: Chemkin #2079; RMG #116725 - PDep reaction: PDepNetwork #609 - Flux pairs: C6H8O(3458), C8H11O(10); C3H6(177), R1_44(40); diff --git a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt b/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt deleted file mode 100755 index 0b869b4..0000000 --- a/Cantera/IDT/data/2BF_xmr_2038/iteration_2/RMG/cantera/species_dictionary.txt +++ /dev/null @@ -1,3670 +0,0 @@ -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -Ne -1 Ne u0 p4 c0 - -2BF(1) -1 O u0 p2 c0 {6,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,D} {20,S} -9 C u0 p0 c0 {1,S} {8,D} {21,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} - -2BF_radical_0(2) -multiplicity 2 -1 O u0 p2 c0 {5,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {3,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,D} {17,S} -8 C u0 p0 c0 {1,S} {7,D} {20,S} -9 C u1 p0 c0 {4,S} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} - -2BF_peroxyl_0(3) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {7,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} -7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -8 C u0 p0 c0 {1,S} {6,S} {9,D} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {9,S} {11,D} {21,S} -11 C u0 p0 c0 {1,S} {10,D} {22,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -2BF_radical_1(4) -multiplicity 2 -1 O u0 p2 c0 {5,S} {9,S} -2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {3,S} {7,D} -6 C u1 p0 c0 {2,S} {4,S} {17,S} -7 C u0 p0 c0 {5,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {1,S} {8,D} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} - -2BF_peroxyl_1(5) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} -7 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {1,S} {6,S} {9,D} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {9,S} {11,D} {21,S} -11 C u0 p0 c0 {1,S} {10,D} {22,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -2BF_radical_2(6) -multiplicity 2 -1 O u0 p2 c0 {5,S} {9,S} -2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {3,S} {7,D} -6 C u1 p0 c0 {2,S} {3,S} {17,S} -7 C u0 p0 c0 {5,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {1,S} {8,D} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} - -2BF_peroxyl_2(7) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} -5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} -7 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {1,S} {6,S} {9,D} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {9,S} {11,D} {21,S} -11 C u0 p0 c0 {1,S} {10,D} {22,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -2BF_radical_3(8) -multiplicity 2 -1 O u0 p2 c0 {5,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {6,S} {7,D} -6 C u1 p0 c0 {3,S} {5,S} {17,S} -7 C u0 p0 c0 {5,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {1,S} {8,D} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} - -2BF_peroxyl_3(9) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {5,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {2,S} {4,S} {8,S} {16,S} -6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {1,S} {5,S} {9,D} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {9,S} {11,D} {21,S} -11 C u0 p0 c0 {1,S} {10,D} {22,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -C8H11O(10) -multiplicity 2 -1 O u0 p2 c0 {6,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {4,S} {9,D} -7 C u0 p0 c0 {8,D} {9,S} {19,S} -8 C u0 p0 c0 {1,S} {7,D} {20,S} -9 C u1 p0 c0 {6,D} {7,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} - -C8H11O3(11) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {9,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {6,S} {9,D} -9 C u0 p0 c0 {2,S} {8,D} {10,S} -10 C u0 p0 c0 {9,S} {11,D} {21,S} -11 C u0 p0 c0 {1,S} {10,D} {22,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -C8H11O(12) -multiplicity 2 -1 O u0 p2 c0 {6,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {9,S} {19,S} -8 C u0 p0 c0 {1,S} {9,D} {20,S} -9 C u1 p0 c0 {7,S} {8,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} - -C8H11O3(13) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {9,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {6,S} {10,D} -9 C u0 p0 c0 {2,S} {10,S} {11,D} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 C u0 p0 c0 {1,S} {9,D} {22,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -C8H11O(14) -multiplicity 2 -1 O u0 p2 c0 {6,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,D} {20,S} -9 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} - -C8H11O3(15) -multiplicity 2 -1 O u0 p2 c0 {8,S} {11,S} -2 O u0 p2 c0 {3,S} {11,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {6,S} {9,D} -9 C u0 p0 c0 {8,D} {10,S} {21,S} -10 C u0 p0 c0 {9,S} {11,D} {22,S} -11 C u0 p0 c0 {1,S} {2,S} {10,D} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} - -O2(16) -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -hydroperoxyl(17) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -OH_rad(18) -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H_rad(19) -multiplicity 2 -1 H u1 p0 c0 - -PB8(20) -multiplicity 2 -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} -3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -7 C u1 p0 c0 {2,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {9,D} {21,S} -9 C u0 p0 c0 {1,S} {8,D} {22,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} - -PB9(21) -multiplicity 2 -1 O u0 p2 c0 {7,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} -7 C u1 p0 c0 {1,S} {4,S} {5,S} -8 C u0 p0 c0 {5,S} {9,D} {21,S} -9 C u0 p0 c0 {1,S} {8,D} {22,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} - -PB10(22) -multiplicity 2 -1 O u0 p2 c0 {7,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 C u0 p0 c0 {8,S} {9,S} {16,S} {17,S} -6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {4,S} {8,D} -8 C u0 p0 c0 {5,S} {7,D} {21,S} -9 C u1 p0 c0 {1,S} {5,S} {22,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} - -C8H12O(1300) -multiplicity 3 -1 O u1 p2 c0 {8,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {8,D} {19,S} -7 C u0 p0 c0 {6,S} {9,D} {20,S} -8 C u0 p0 c0 {1,S} {6,D} {21,S} -9 C u1 p0 c0 {4,S} {7,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -NC3H7(175) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -C5H5O(1326) -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,D} {6,S} -3 C u0 p0 c0 {2,D} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {7,S} -5 C u0 p0 c0 {1,S} {4,D} {9,S} -6 C u1 p0 c0 {2,S} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} - -C8H12O(1334) -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} -3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {2,S} {5,S} {8,D} -8 C u0 p0 c0 {2,S} {7,D} {20,S} -9 C u0 p0 c0 {1,D} {2,S} {21,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} - -NC3H7O2(178) -multiplicity 2 -1 O u0 p2 c0 {2,S} {4,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C2H5(127) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -IC3H7(176) -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} - -C5H5O3(1619) -multiplicity 2 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {4,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u0 p0 c0 {6,S} {8,D} {11,S} -8 C u0 p0 c0 {1,S} {7,D} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {8,S} - -R1_44(40) -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -C5H5O3(1621) -multiplicity 2 -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} -5 C u0 p0 c0 {1,S} {7,S} {8,D} -6 C u0 p0 c0 {4,S} {7,D} {10,S} -7 C u0 p0 c0 {5,S} {6,D} {11,S} -8 C u0 p0 c0 {5,D} {12,S} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} - -C6H7O(1325) -multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {6,D} {10,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 C u1 p0 c0 {2,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C6H7O(1785) -multiplicity 2 -1 O u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 C u1 p0 c0 {2,S} {6,S} {12,S} -6 C u0 p0 c0 {5,S} {7,D} {13,S} -7 C u0 p0 c0 {1,S} {6,D} {14,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -C3H6OOH1-3(195) -multiplicity 2 -1 O u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {12,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u1 p0 c0 {3,S} {10,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} - -C8H12O(1732) -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {15,S} -4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,D} {3,S} {21,S} -9 C u0 p1 c0 {2,S} {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -C8H12O(1331) -1 O u0 p1 c+1 {7,S} {9,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {8,S} {9,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {4,S} {8,D} -8 C u0 p0 c0 {6,S} {7,D} {21,S} -9 C u0 p1 c-1 {1,D} {6,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} - -C5H5O3(1620) -multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} -5 C u0 p0 c0 {1,S} {4,S} {8,D} -6 C u0 p0 c0 {4,S} {7,D} {10,S} -7 C u0 p0 c0 {1,S} {6,D} {11,S} -8 C u0 p0 c0 {5,D} {12,S} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} - -C8H10O(1422) -1 O u0 p2 c0 {4,S} {9,S} -2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {6,S} {7,D} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {4,S} {5,D} {18,S} -7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 C u0 p0 c0 {7,S} {9,D} {16,S} -9 C u0 p0 c0 {1,S} {8,D} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} - -C6H7O(1786) -multiplicity 2 -1 O u0 p2 c0 {3,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {11,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u1 p0 c0 {1,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} - -C8H12O(1825) -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {2,S} {8,D} {9,S} -8 C u0 p0 c0 {2,S} {7,D} {20,S} -9 C u0 p0 c0 {1,D} {7,S} {21,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} - -C3H6(177) -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C2H4(103) -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C8H12O(1354) -multiplicity 3 -1 O u1 p2 c0 {8,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {7,D} {19,S} -7 C u0 p0 c0 {6,D} {9,S} {20,S} -8 C u0 p0 c0 {1,S} {9,D} {21,S} -9 C u1 p0 c0 {7,S} {8,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -IC3H7O2(180) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C5H5O(1347) -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {7,S} -3 C u0 p0 c0 {2,D} {6,S} {8,S} -4 C u0 p0 c0 {1,D} {2,S} {9,S} -5 C u0 p0 c0 {6,D} {10,S} {11,S} -6 C u1 p0 c0 {3,S} {5,D} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -CH3O2(122) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -C8H12O(1531) -1 O u0 p2 c0 {2,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {2,S} {9,D} {20,S} -8 C u0 p0 c0 {1,S} {9,D} {21,S} -9 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -C8H13O(1572) -multiplicity 2 -1 O u0 p2 c0 {7,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,D} {4,S} {5,S} -8 C u0 p0 c0 {5,S} {9,D} {21,S} -9 C u1 p0 c0 {8,D} {22,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} - -C8H11O(1442) -multiplicity 2 -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} -3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u1 p0 c0 {2,S} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {1,S} {8,D} {20,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} - -C8H11O(1433) -multiplicity 2 -1 O u0 p2 c0 {5,S} {9,S} -2 C u0 p0 c0 {3,S} {5,S} {8,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {2,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {9,D} {17,S} -8 C u1 p0 c0 {2,S} {18,S} {19,S} -9 C u0 p0 c0 {1,S} {7,D} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} - -C6H11O(2185) -multiplicity 2 -1 O u1 p2 c0 {6,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H12O(1339) -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {7,D} {19,S} -7 C u0 p0 c0 {6,D} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {9,D} {21,S} -9 C u0 p0 c0 {1,D} {8,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -PC4H9(264) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C5H5O(2020) -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {4,S} {6,D} {7,S} -3 C u0 p0 c0 {5,D} {6,S} {8,S} -4 C u0 p0 c0 {1,D} {2,S} {9,S} -5 C u0 p0 c0 {3,D} {10,S} {11,S} -6 C u1 p0 c0 {2,D} {3,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -C6H7O3(1959) -multiplicity 2 -1 O u0 p2 c0 {6,S} {9,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {15,S} -8 C u0 p0 c0 {7,S} {9,D} {14,S} -9 C u0 p0 c0 {1,S} {8,D} {16,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} - -C8H13O(1583) -multiplicity 2 -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {9,D} {21,S} -8 C u0 p0 c0 {1,D} {5,S} {22,S} -9 C u1 p0 c0 {4,S} {7,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} - -CHCHO(145) -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u1 p0 c0 {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -C6H7O(1912) -multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u1 p0 c0 {1,S} {2,S} {3,S} -6 C u0 p0 c0 {3,S} {7,D} {13,S} -7 C u0 p0 c0 {1,S} {6,D} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -P3-2(60) -1 O u0 p2 c0 {4,S} {5,S} -2 C u0 p0 c0 {3,S} {4,D} {6,S} -3 C u0 p0 c0 {2,S} {5,D} {7,S} -4 C u0 p0 c0 {1,S} {2,D} {8,S} -5 C u0 p0 c0 {1,S} {3,D} {9,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} - -NC3H7O2H(179) -1 O u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {13,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} - -C8H12O(1363) -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {9,D} {19,S} -7 C u0 p0 c0 {8,S} {9,D} {20,S} -8 C u0 p0 c0 {1,D} {7,S} {21,S} -9 C u0 p0 c0 {6,D} {7,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -NC3H7O(261) -multiplicity 2 -1 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -CH2O(86) -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -C6H6O(1445) -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {6,D} {8,S} -5 C u0 p0 c0 {2,S} {7,D} {10,S} -6 C u0 p0 c0 {1,S} {4,D} {11,S} -7 C u0 p0 c0 {5,D} {12,S} {13,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} - -C#CCCCC(1348) -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {6,T} -6 C u0 p0 c0 {5,T} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} - -CH2CO(107) -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -hcch(101) -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CdCCdCCJdO(406) -multiplicity 2 -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {4,D} {8,S} -3 C u0 p0 c0 {2,S} {5,D} {7,S} -4 C u0 p0 c0 {2,D} {6,S} {9,S} -5 C u0 p0 c0 {3,D} {10,S} {11,S} -6 C u1 p0 c0 {1,D} {4,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -C8H13O2(2658) -multiplicity 2 -1 O u0 p2 c0 {6,S} {8,S} -2 O u0 p2 c0 {6,S} {23,S} -3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {2,S} {9,S} {17,S} -7 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {5,S} {10,D} -9 C u1 p0 c0 {6,S} {10,S} {21,S} -10 C u0 p0 c0 {8,D} {9,S} {22,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {2,S} - -CH2CHO(73) -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -H2(23) -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CO(108) -1 O u0 p1 c+1 {2,T} -2 C u0 p1 c-1 {1,T} - -C8H13O2(2841) -multiplicity 2 -1 O u0 p2 c0 {10,S} {23,S} -2 O u1 p2 c0 {7,S} -3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {2,S} {5,S} {8,D} -8 C u0 p0 c0 {7,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {1,S} {9,D} {22,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {1,S} - -C8H12O2(3210) -1 O u0 p2 c0 {7,D} -2 O u0 p2 c0 {10,D} -3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {1,D} {5,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {20,S} -9 C u0 p0 c0 {8,D} {10,S} {21,S} -10 C u0 p0 c0 {2,D} {9,S} {22,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} - -C5H5O(2021) -multiplicity 2 -1 O u1 p2 c0 {5,S} -2 C u0 p0 c0 {3,S} {4,D} {7,S} -3 C u0 p0 c0 {2,S} {6,D} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {6,D} {11,S} -6 C u0 p0 c0 {3,D} {5,D} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C4H5-N(188) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C8H12O2(2847) -1 O u0 p2 c0 {7,S} {9,S} -2 O u0 p2 c0 {9,S} {22,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {5,S} {8,D} -8 C u0 p0 c0 {7,D} {10,S} {21,S} -9 C u0 p0 c0 {1,S} {2,S} {10,D} -10 C u0 p0 c0 {8,S} {9,D} {20,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {2,S} - -C8H12O2(2871) -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {5,S} {22,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {2,S} {9,S} {15,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {8,D} {10,S} -8 C u0 p0 c0 {4,S} {7,D} {20,S} -9 C u0 p0 c0 {5,S} {10,D} {19,S} -10 C u0 p0 c0 {7,S} {9,D} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {2,S} - -C8H12O2(3189) -multiplicity 3 -1 O u0 p2 c0 {10,S} {22,S} -2 O u1 p2 c0 {7,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {7,D} {18,S} -7 C u0 p0 c0 {2,S} {6,D} {8,S} -8 C u1 p0 c0 {7,S} {9,S} {19,S} -9 C u0 p0 c0 {8,S} {10,D} {20,S} -10 C u0 p0 c0 {1,S} {9,D} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {1,S} - -C2H5O2(128) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C8H12O2(3601) -1 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {10,S} {22,S} -3 C u0 p0 c0 {1,S} {4,S} {7,S} {15,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {3,S} {8,D} -8 C u0 p0 c0 {7,D} {9,S} {19,S} -9 C u0 p0 c0 {8,S} {10,D} {20,S} -10 C u0 p0 c0 {2,S} {9,D} {21,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {2,S} - -C4H5(3408) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u1 p0 c0 {1,S} {2,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C8H12O2(3461) -multiplicity 3 -1 O u0 p2 c0 {9,S} {22,S} -2 O u0 p2 c0 {9,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {10,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u1 p0 c0 {8,S} {9,S} {20,S} -8 C u0 p0 c0 {7,S} {10,D} {21,S} -9 C u0 p0 c0 {1,S} {2,D} {7,S} -10 C u1 p0 c0 {5,S} {8,D} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {1,S} - -c-C4H5(852) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u1 p0 c0 {1,S} {4,S} {7,S} -3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {2,S} {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C8H12O2(3525) -1 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {3,S} {22,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {14,S} -4 C u0 p0 c0 {3,S} {8,S} {13,S} {15,S} -5 C u0 p0 c0 {6,S} {9,S} {11,S} {12,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {8,D} {10,S} -8 C u0 p0 c0 {4,S} {7,D} {20,S} -9 C u0 p0 c0 {5,S} {10,D} {19,S} -10 C u0 p0 c0 {7,S} {9,D} {21,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {2,S} - -C2H2O(2693) -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {1,S} {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -C4H8-1(270) -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C8H12O2(4192) -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {5,S} {22,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {7,S} {13,S} {15,S} -5 C u0 p0 c0 {1,S} {2,S} {3,S} {14,S} -6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {4,S} {9,D} -8 C u0 p0 c0 {6,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {10,S} {21,S} -10 C u0 p0 c0 {8,D} {9,S} {20,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {2,S} - -P1_44(41) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -H2O2(28) -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -C6H11O(3037) -multiplicity 2 -1 O u0 p2 c0 {7,D} -2 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u1 p0 c0 {2,S} {3,S} {18,S} -7 C u0 p0 c0 {1,D} {3,S} {5,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} - -CH3CO(104) -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C7H8O(1423) -1 O u0 p2 c0 {3,S} {7,S} -2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {2,S} {8,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {5,S} {7,D} {12,S} -7 C u0 p0 c0 {1,S} {6,D} {14,S} -8 C u0 p0 c0 {4,D} {15,S} {16,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C8H13O(1335) -multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {4,S} {9,D} -8 C u1 p0 c0 {5,S} {9,S} {21,S} -9 C u0 p0 c0 {7,D} {8,S} {22,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} - -C7H8O(4707) -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {3,D} {7,S} {12,S} -7 C u0 p0 c0 {6,S} {8,D} {13,S} -8 C u0 p0 c0 {7,D} {15,S} {16,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C7H8O(4800) -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u0 p0 c0 {2,S} {5,D} {12,S} -4 C u0 p0 c0 {2,D} {6,S} {10,S} -5 C u0 p0 c0 {3,D} {7,S} {9,S} -6 C u0 p0 c0 {4,S} {8,D} {11,S} -7 C u1 p0 c0 {5,S} {13,S} {14,S} -8 C u0 p0 c0 {6,D} {15,S} {16,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C7H8O(4797) -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {2,S} {7,D} {10,S} -5 C u0 p0 c0 {3,D} {6,S} {11,S} -6 C u0 p0 c0 {5,S} {8,D} {12,S} -7 C u0 p0 c0 {4,D} {13,S} {14,S} -8 C u0 p0 c0 {6,D} {15,S} {16,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C6H8O(4572) -multiplicity 3 -1 O u1 p2 c0 {6,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u1 p0 c0 {4,S} {6,S} {13,S} -6 C u0 p0 c0 {1,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C8H10O(1374) -1 O u0 p2 c0 {4,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {3,S} {9,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,D} {15,S} -8 C u0 p0 c0 {1,S} {7,D} {17,S} -9 C u0 p0 c0 {5,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C8H10O(4207) -1 O u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {5,D} {8,S} -5 C u0 p0 c0 {2,S} {4,D} {15,S} -6 C u0 p0 c0 {3,S} {8,D} {16,S} -7 C u0 p0 c0 {2,S} {9,D} {14,S} -8 C u0 p0 c0 {4,S} {6,D} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C8H10O(5215) -multiplicity 3 -1 O u1 p2 c0 {5,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,D} {12,S} -4 C u0 p0 c0 {2,S} {8,D} {13,S} -5 C u0 p0 c0 {1,S} {3,D} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {15,S} -7 C u0 p0 c0 {6,D} {9,S} {14,S} -8 C u0 p0 c0 {4,D} {18,S} {19,S} -9 C u1 p0 c0 {7,S} {16,S} {17,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C8H10O(5230) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} -3 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,S} {8,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {13,S} -8 C u0 p0 c0 {6,D} {16,S} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C8H10O(5316) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {3,S} {8,D} {13,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {6,S} {9,D} {14,S} -8 C u0 p0 c0 {5,D} {18,S} {19,S} -9 C u0 p0 c0 {7,D} {16,S} {17,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C8H13O(2200) -multiplicity 2 -1 O u1 p2 c0 {6,S} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,D} {20,S} -9 C u0 p0 c0 {8,D} {21,S} {22,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C5H5O3(1765) -multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u0 p2 c0 {2,S} {13,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {4,S} {8,D} -6 C u0 p0 c0 {7,D} {8,S} {11,S} -7 C u0 p0 c0 {1,S} {6,D} {12,S} -8 C u1 p0 c0 {5,D} {6,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {3,S} - -C8H13O(5152) -multiplicity 2 -1 O u1 p2 c0 {9,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {3,S} {9,D} {20,S} -7 C u0 p0 c0 {5,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {9,S} {22,S} -9 C u0 p0 c0 {1,S} {6,D} {8,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} - -C5H5O5(5963) -multiplicity 2 -1 O u0 p2 c0 {7,S} {10,S} -2 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {5,S} {8,S} -4 O u0 p2 c0 {2,S} {15,S} -5 O u1 p2 c0 {3,S} -6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -7 C u0 p0 c0 {1,S} {6,S} {8,D} -8 C u0 p0 c0 {3,S} {7,D} {9,S} -9 C u0 p0 c0 {8,S} {10,D} {13,S} -10 C u0 p0 c0 {1,S} {9,D} {14,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {10,S} -15 H u0 p0 c0 {4,S} - -C6H8O(5930) -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u0 p0 c0 {1,D} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C8H10O(5314) -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {3,S} -6 C u0 p0 c0 {3,S} {9,D} {15,S} -7 C u0 p0 c0 {4,S} {8,D} {14,S} -8 C u0 p0 c0 {7,D} {18,S} {19,S} -9 C u0 p0 c0 {6,D} {16,S} {17,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C4H5O2(4012) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {6,D} {11,S} -6 C u0 p0 c0 {4,S} {5,D} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {5,S} - -C6H8O(5069) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {3,S} {7,D} {13,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} - -C6H8O(4568) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {2,S} {7,D} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {12,S} -7 C u0 p0 c0 {4,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C6H8O(3458) -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {1,S} {6,S} {7,D} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 C u0 p0 c0 {5,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C7H8O(1844) -1 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {15,S} -6 C u0 p0 c0 {3,D} {7,S} {14,S} -7 C u0 p0 c0 {6,S} {8,D} {13,S} -8 C u0 p0 c0 {1,S} {7,D} {16,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} - -C5H4O4(5985) -1 O u0 p2 c0 {6,S} {8,S} -2 O u0 p2 c0 {3,S} {5,S} -3 O u0 p2 c0 {2,S} {13,S} -4 O u0 p2 c0 {9,D} -5 C u0 p0 c0 {2,S} {6,D} {7,S} -6 C u0 p0 c0 {1,S} {5,D} {9,S} -7 C u0 p0 c0 {5,S} {8,D} {10,S} -8 C u0 p0 c0 {1,S} {7,D} {11,S} -9 C u0 p0 c0 {4,D} {6,S} {12,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {9,S} -13 H u0 p0 c0 {3,S} - -C6H8O(5080) -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} -3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {3,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {4,S} {6,D} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} - -C5H3O3(7177) -multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u1 p2 c0 {5,S} -3 O u0 p2 c0 {8,D} -4 C u0 p0 c0 {1,S} {5,D} {8,S} -5 C u0 p0 c0 {2,S} {4,D} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {9,S} -7 C u0 p0 c0 {1,S} {6,D} {10,S} -8 C u0 p0 c0 {3,D} {4,S} {11,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {8,S} - -C7H8O(3872) -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {8,D} {14,S} -5 C u0 p0 c0 {6,D} {7,S} {13,S} -6 C u0 p0 c0 {1,S} {5,D} {15,S} -7 C u0 p0 c0 {5,S} {8,D} {16,S} -8 C u0 p0 c0 {4,D} {7,D} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C6H8O(4569) -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {1,D} {3,S} {7,S} -7 C u0 p0 c0 {5,D} {6,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} - -C5H3O5(7308) -multiplicity 2 -1 O u0 p2 c0 {6,S} {9,S} -2 O u0 p2 c0 {5,S} {6,S} -3 O u0 p2 c0 {7,D} -4 O u0 p2 c0 {10,D} -5 O u1 p2 c0 {2,S} -6 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} -7 C u0 p0 c0 {3,D} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {11,S} -9 C u0 p0 c0 {1,S} {8,D} {12,S} -10 C u0 p0 c0 {4,D} {6,S} {13,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {9,S} -13 H u0 p0 c0 {10,S} - -C5H3O3(7265) -multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u0 p2 c0 {5,D} -3 O u0 p2 c0 {8,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,D} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {10,S} -7 C u0 p0 c0 {1,S} {6,D} {11,S} -8 C u1 p0 c0 {3,D} {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -C4H3O2(7266) -multiplicity 2 -1 O u0 p2 c0 {5,S} {6,S} -2 O u1 p2 c0 {3,S} -3 C u0 p0 c0 {2,S} {4,S} {5,D} -4 C u0 p0 c0 {3,S} {6,D} {7,S} -5 C u0 p0 c0 {1,S} {3,D} {8,S} -6 C u0 p0 c0 {1,S} {4,D} {9,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} - -C6H7O(1777) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 C u0 p0 c0 {3,D} {7,S} {11,S} -7 C u1 p0 c0 {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C4H3O4(7310) -multiplicity 2 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {6,D} -4 O u1 p2 c0 {2,S} -5 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} -6 C u0 p0 c0 {3,D} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {10,S} -8 C u0 p0 c0 {1,S} {7,D} {11,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {8,S} - -C7H8O(4796) -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {9,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {1,D} {2,S} {7,S} -5 C u0 p0 c0 {3,S} {7,D} {12,S} -6 C u0 p0 c0 {2,S} {8,D} {13,S} -7 C u0 p0 c0 {4,S} {5,D} {14,S} -8 C u0 p0 c0 {6,D} {15,S} {16,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C8H10O(1397) -1 O u0 p2 c0 {4,S} {9,S} -2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {2,S} {7,D} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 C u0 p0 c0 {4,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {17,S} -9 C u0 p0 c0 {1,S} {8,D} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} - -C8H10O(8037) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {15,S} -7 C u0 p0 c0 {4,S} {5,D} {19,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} - -C6H8O(3457) -1 O u0 p2 c0 {4,S} {6,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {2,S} {7,D} -5 C u0 p0 c0 {2,S} {6,D} {12,S} -6 C u0 p0 c0 {1,S} {5,D} {13,S} -7 C u0 p0 c0 {4,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C8H10O(1884) -1 O u0 p2 c0 {5,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {9,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {3,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,D} {17,S} -8 C u0 p0 c0 {1,S} {7,D} {19,S} -9 C u0 p1 c0 {2,S} {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H10O(8367) -1 O u0 p2 c0 {4,S} {5,S} -2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {2,S} {8,D} -5 C u0 p0 c0 {1,S} {3,S} {7,D} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 C u0 p0 c0 {6,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C8H10O(8231) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {6,S} {7,D} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {16,S} -7 C u0 p0 c0 {4,D} {8,S} {15,S} -8 C u0 p0 c0 {7,S} {9,D} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C4H3O4(7617) -multiplicity 2 -1 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {3,S} {5,S} -3 O u0 p2 c0 {2,S} {6,S} -4 O u1 p2 c0 {7,S} -5 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} -6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -7 C u0 p0 c0 {4,S} {5,S} {8,D} -8 C u0 p0 c0 {6,S} {7,D} {11,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {8,S} - -C8H12O2(3585) -multiplicity 3 -1 O u0 p2 c0 {10,S} {22,S} -2 O u1 p2 c0 {9,S} -3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {7,S} {10,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {3,S} {8,D} {18,S} -7 C u0 p0 c0 {4,S} {9,D} {19,S} -8 C u0 p0 c0 {6,D} {9,S} {20,S} -9 C u0 p0 c0 {2,S} {7,D} {8,S} -10 C u1 p0 c0 {1,S} {4,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {1,S} - -O(26) -multiplicity 3 -1 O u2 p2 c0 - -C6H8O(7508) -multiplicity 3 -1 O u1 p2 c0 {5,S} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {1,S} {4,D} {13,S} -6 C u0 p0 c0 {7,D} {14,S} {15,S} -7 C u1 p0 c0 {2,S} {6,D} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C8H13O2(2655) -multiplicity 2 -1 O u0 p2 c0 {3,S} {10,S} -2 O u0 p2 c0 {3,S} {23,S} -3 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -8 C u1 p0 c0 {3,S} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {1,S} {9,D} {22,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {2,S} - -C8H13O2(2692) -multiplicity 2 -1 O u0 p2 c0 {7,S} {23,S} -2 O u1 p2 c0 {10,S} -3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {5,S} {8,D} -8 C u0 p0 c0 {7,D} {9,S} {21,S} -9 C u0 p0 c0 {8,S} {10,D} {20,S} -10 C u0 p0 c0 {2,S} {9,D} {22,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {1,S} - -C8H13O2(10272) -multiplicity 2 -1 O u0 p2 c0 {8,S} {23,S} -2 O u0 p2 c0 {10,D} -3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {9,S} {10,S} {20,S} {21,S} -8 C u0 p0 c0 {1,S} {5,S} {9,D} -9 C u0 p0 c0 {7,S} {8,D} {22,S} -10 C u1 p0 c0 {2,D} {7,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {1,S} - -C7H13O(10279) -multiplicity 2 -1 O u0 p2 c0 {6,S} {21,S} -2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {8,S} {18,S} -8 C u1 p0 c0 {7,S} {19,S} {20,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {1,S} - -C7H12O(3335) -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,D} {4,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {18,S} -8 C u0 p0 c0 {7,D} {19,S} {20,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} - -C7H8O(4713) -1 O u0 p2 c0 {4,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,D} {14,S} -7 C u0 p0 c0 {1,S} {6,D} {16,S} -8 C u0 p1 c0 {2,S} {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -H2O(27) -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C8H11O(1346) -multiplicity 2 -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {8,D} {20,S} -7 C u0 p0 c0 {6,S} {9,D} {19,S} -8 C u1 p0 c0 {4,S} {6,D} -9 C u0 p0 c0 {1,D} {7,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} - -C8H11O(1730) -multiplicity 2 -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} -6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {4,S} {5,S} {8,D} -8 C u0 p0 c0 {5,S} {7,D} {20,S} -9 C u1 p0 c0 {1,D} {5,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} - -C8H11O(3608) -multiplicity 2 -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {8,D} -7 C u0 p0 c0 {6,S} {9,D} {19,S} -8 C u1 p0 c0 {6,D} {20,S} -9 C u0 p0 c0 {1,D} {7,D} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} - -C6H7O3(2382) -multiplicity 2 -1 O u0 p2 c0 {6,S} {8,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u0 p2 c0 {2,S} {16,S} -4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {6,D} {9,S} {14,S} -8 C u0 p0 c0 {1,S} {9,D} {15,S} -9 C u1 p0 c0 {7,S} {8,D} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {3,S} - -C8H10O(1890) -1 O u0 p2 c0 {4,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {2,S} {9,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,D} {15,S} -8 C u0 p0 c0 {1,S} {7,D} {17,S} -9 C u0 p0 c0 {5,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C5H5O3(3170) -multiplicity 2 -1 O u0 p2 c0 {2,S} {4,S} -2 O u1 p2 c0 {1,S} -3 O u0 p2 c0 {8,D} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} -5 C u0 p0 c0 {4,S} {7,D} {10,S} -6 C u0 p0 c0 {4,S} {8,D} {11,S} -7 C u0 p0 c0 {5,D} {12,S} {13,S} -8 C u0 p0 c0 {3,D} {6,D} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} - -C6H10(2733) -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {6,D} {16,S} -6 C u0 p1 c0 {5,D} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} - -C8H11O(3731) -multiplicity 2 -1 O u0 p2 c0 {9,D} -2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {3,S} {7,S} {8,D} -6 C u1 p0 c0 {2,S} {3,S} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {18,S} -8 C u0 p0 c0 {5,D} {19,S} {20,S} -9 C u0 p0 c0 {1,D} {7,D} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} - -C7H8O(7420) -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {7,D} {11,S} -5 C u0 p0 c0 {3,S} {8,D} {12,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} -8 C u0 p0 c0 {1,D} {5,D} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C8H11O(7414) -multiplicity 2 -1 O u1 p2 c0 {7,S} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {8,S} {9,D} -7 C u0 p0 c0 {1,S} {2,S} {8,D} -8 C u0 p0 c0 {6,S} {7,D} {18,S} -9 C u0 p0 c0 {6,D} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -C3H3(149) -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C7H8O(13162) -1 O u0 p2 c0 {8,D} -2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {5,S} {6,D} -5 C u0 p0 c0 {4,S} {8,D} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 C u0 p1 c0 {2,S} {3,S} -8 C u0 p0 c0 {1,D} {5,D} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C8H11O(8514) -multiplicity 2 -1 O u1 p2 c0 {9,S} -2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {2,S} {3,S} {9,D} -7 C u0 p0 c0 {3,S} {5,S} {8,D} -8 C u0 p0 c0 {7,D} {9,S} {20,S} -9 C u0 p0 c0 {1,S} {6,D} {8,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} - -C8H10O(4557) -multiplicity 3 -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u1 p0 c0 {2,S} {4,S} {13,S} -4 C u0 p0 c0 {3,S} {5,D} {14,S} -5 C u0 p0 c0 {4,D} {6,S} {16,S} -6 C u0 p0 c0 {1,D} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {9,S} {17,S} -9 C u1 p0 c0 {8,S} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C5H6O3(1629) -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u0 p2 c0 {2,S} {14,S} -4 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} -5 C u0 p0 c0 {1,S} {4,S} {8,D} -6 C u0 p0 c0 {4,S} {7,D} {10,S} -7 C u0 p0 c0 {1,S} {6,D} {11,S} -8 C u0 p0 c0 {5,D} {12,S} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {3,S} - -C6H8O(1809) -1 O u0 p2 c0 {4,S} {7,S} -2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {7,D} {13,S} -7 C u0 p0 c0 {1,S} {6,D} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} - -C6H8O(1955) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {7,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 C u0 p0 c0 {4,S} {6,D} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} - -C5H5O3(1665) -multiplicity 2 -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u0 p2 c0 {2,S} {13,S} -4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} -5 C u0 p0 c0 {1,S} {7,D} {8,S} -6 C u0 p0 c0 {4,S} {8,D} {10,S} -7 C u0 p0 c0 {5,D} {11,S} {12,S} -8 C u1 p0 c0 {5,S} {6,D} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {3,S} - -C6H8(6849) -multiplicity 3 -1 C u0 p0 c0 {2,S} {3,D} {10,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,D} {5,S} {7,S} -4 C u0 p0 c0 {2,D} {6,S} {9,S} -5 C u1 p0 c0 {3,S} {11,S} {12,S} -6 C u1 p0 c0 {4,S} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -cC6H8-13(1049) -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {6,S} {13,S} -6 C u0 p0 c0 {3,D} {5,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C6H8O(8620) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 C u0 p0 c0 {2,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C6H8O(6376) -multiplicity 3 -1 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,D} {11,S} -4 C u0 p0 c0 {1,S} {3,D} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u1 p0 c0 {6,S} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C6H8O(8883) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {6,S} {13,S} -6 C u0 p0 c0 {5,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C5H6O3(1630) -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u0 p2 c0 {2,S} {14,S} -4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} -5 C u0 p0 c0 {1,S} {7,S} {8,D} -6 C u0 p0 c0 {4,S} {7,D} {10,S} -7 C u0 p0 c0 {5,S} {6,D} {11,S} -8 C u0 p0 c0 {5,D} {12,S} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {3,S} - -C5H6O3(8642) -multiplicity 3 -1 O u0 p2 c0 {2,S} {7,S} -2 O u0 p2 c0 {1,S} {14,S} -3 O u1 p2 c0 {6,S} -4 C u0 p0 c0 {5,D} {6,S} {10,S} -5 C u0 p0 c0 {4,D} {7,S} {9,S} -6 C u0 p0 c0 {3,S} {4,S} {8,D} -7 C u1 p0 c0 {1,S} {5,S} {11,S} -8 C u0 p0 c0 {6,D} {12,S} {13,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {2,S} - -C5H6O3(14455) -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {3,S} {8,S} -3 O u0 p2 c0 {2,S} {14,S} -4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {4,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u0 p0 c0 {6,S} {8,D} {11,S} -8 C u0 p0 c0 {2,S} {7,D} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {3,S} - -C5H6O3(8639) -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {3,S} {7,S} -3 O u0 p2 c0 {2,S} {14,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} -5 C u0 p0 c0 {1,S} {4,S} {8,D} -6 C u0 p0 c0 {4,S} {7,D} {10,S} -7 C u0 p0 c0 {2,S} {6,D} {11,S} -8 C u0 p0 c0 {5,D} {12,S} {13,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {3,S} - -C5H5O2(3323) -multiplicity 2 -1 O u1 p2 c0 {5,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,D} {5,S} {9,S} -4 C u0 p0 c0 {3,D} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {3,S} {6,D} -6 C u0 p0 c0 {5,D} {11,S} {12,S} -7 C u0 p0 c0 {2,D} {4,S} {10,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -C6H8(14272) -1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {10,S} -6 C u0 p0 c0 {5,D} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C5H5O2(14491) -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {3,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {11,S} -6 C u0 p0 c0 {5,S} {7,D} {12,S} -7 C u0 p0 c0 {2,D} {6,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H8(1196) -1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 C u0 p0 c0 {1,D} {4,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {7,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 C u0 p0 c0 {4,D} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C5H5O2(14481) -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 O u1 p2 c0 {6,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {7,D} {11,S} -6 C u0 p0 c0 {2,S} {7,D} {12,S} -7 C u0 p0 c0 {5,D} {6,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C8H11O(13262) -multiplicity 2 -1 O u1 p2 c0 {9,S} -2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} -3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {18,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {3,S} {7,D} {9,S} -7 C u0 p0 c0 {2,S} {6,D} {20,S} -8 C u0 p0 c0 {2,S} {9,D} {19,S} -9 C u0 p0 c0 {1,S} {6,S} {8,D} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {7,S} - -C4H5(3388) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,D} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {7,S} -4 C u1 p0 c0 {1,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C6H6O(2697) -multiplicity 3 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,D} {5,S} {8,S} -3 C u0 p0 c0 {2,D} {7,S} {9,S} -4 C u0 p0 c0 {6,S} {7,D} {10,S} -5 C u0 p0 c0 {1,D} {2,S} {11,S} -6 C u1 p0 c0 {4,S} {12,S} {13,S} -7 C u1 p0 c0 {3,S} {4,D} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C4H5O2(7484) -multiplicity 2 -1 O u0 p2 c0 {5,S} {11,S} -2 O u0 p2 c0 {6,D} -3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u0 p0 c0 {1,S} {4,D} {10,S} -6 C u1 p0 c0 {2,D} {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} - -C3H5O(6833) -multiplicity 2 -1 O u0 p2 c0 {3,S} {9,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 C u1 p0 c0 {2,S} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} - -CH2CHCHO(84) -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 C u0 p0 c0 {1,D} {2,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} - -C6H6O(15289) -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 C u0 p0 c0 {1,D} {2,S} {6,S} -5 C u0 p0 c0 {3,S} {6,D} {10,S} -6 C u0 p0 c0 {4,S} {5,D} {11,S} -7 C u0 p0 c0 {3,D} {12,S} {13,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} - -C6H6O(15175) -multiplicity 3 -1 O u0 p2 c0 {7,D} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {2,D} {4,S} {8,S} -4 C u0 p0 c0 {3,S} {7,D} {9,S} -5 C u1 p0 c0 {2,S} {10,S} {11,S} -6 C u1 p0 c0 {2,S} {12,S} {13,S} -7 C u0 p0 c0 {1,D} {4,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C[C]CC(4509) -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p1 c0 {1,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} - -C6H6O(14760) -1 O u0 p2 c0 {7,D} -2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {6,S} {12,S} -6 C u0 p0 c0 {5,S} {7,D} {13,S} -7 C u0 p0 c0 {1,D} {6,D} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C5H5O2(14579) -multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {6,S} {11,S} -6 C u1 p0 c0 {5,S} {7,S} {12,S} -7 C u0 p0 c0 {1,S} {2,D} {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C5H5O4(16142) -multiplicity 2 -1 O u0 p2 c0 {7,S} {9,S} -2 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {9,D} -4 O u1 p2 c0 {2,S} -5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -7 C u0 p0 c0 {1,S} {6,S} {8,D} -8 C u0 p0 c0 {5,S} {7,D} {14,S} -9 C u0 p0 c0 {1,S} {3,D} {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {8,S} - -C8H12O2(3499) -1 O u0 p2 c0 {5,S} {22,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} -4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {3,S} {9,S} {16,S} -6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {2,D} {3,S} {10,S} -9 C u0 p0 c0 {5,S} {10,D} {20,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {1,S} - -C5H5O2(1649) -multiplicity 2 -1 O u0 p2 c0 {3,S} {4,S} -2 O u1 p2 c0 {3,S} -3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} -4 C u0 p0 c0 {1,S} {6,S} {7,D} -5 C u0 p0 c0 {3,S} {6,D} {9,S} -6 C u0 p0 c0 {4,S} {5,D} {10,S} -7 C u0 p0 c0 {4,D} {11,S} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} - -C5H5O2(16623) -multiplicity 2 -1 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {4,S} {6,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} -5 C u1 p0 c0 {3,S} {6,S} {10,S} -6 C u0 p0 c0 {2,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {11,S} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} - -C8H10O(8046) -1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} -3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {2,S} {7,D} -5 C u0 p0 c0 {2,S} {9,D} {15,S} -6 C u0 p0 c0 {3,S} {8,D} {14,S} -7 C u0 p0 c0 {4,D} {8,S} {16,S} -8 C u0 p0 c0 {6,D} {7,S} {17,S} -9 C u0 p0 c0 {5,D} {18,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C5H5O4(16667) -multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,S} {8,S} -3 O u0 p2 c0 {4,S} {6,S} -4 O u1 p2 c0 {3,S} -5 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} -6 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} -7 C u0 p0 c0 {1,S} {2,S} {5,S} {12,S} -8 C u0 p0 c0 {2,S} {6,S} {9,D} -9 C u0 p0 c0 {8,D} {13,S} {14,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {9,S} - -C6H8O(7194) -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} -3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {3,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {3,S} {6,D} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} - -C5H5O4(14916) -multiplicity 2 -1 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {6,S} {8,S} -3 O u0 p2 c0 {4,S} {7,S} -4 O u1 p2 c0 {3,S} -5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {1,S} {2,S} {5,S} {11,S} -7 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} -8 C u0 p0 c0 {2,S} {7,S} {9,D} -9 C u0 p0 c0 {5,S} {8,D} {14,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {9,S} - -C8H11O2(3480) -multiplicity 2 -1 O u0 p2 c0 {7,S} {10,S} -2 O u0 p2 c0 {10,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {5,S} {8,D} -8 C u0 p0 c0 {7,D} {9,S} {21,S} -9 C u1 p0 c0 {8,S} {10,S} {20,S} -10 C u0 p0 c0 {1,S} {2,D} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {8,S} - -C6H7O3(1957) -multiplicity 2 -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {3,S} {4,S} -3 O u1 p2 c0 {2,S} -4 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} -5 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {8,D} {9,S} -7 C u0 p0 c0 {4,S} {9,D} {15,S} -8 C u0 p0 c0 {5,S} {6,D} {14,S} -9 C u0 p0 c0 {6,S} {7,D} {16,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} - -C7H8O3(13179) -1 O u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {8,S} -3 O u0 p2 c0 {8,D} -4 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} -5 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {5,S} {9,D} -7 C u0 p0 c0 {5,S} {10,D} {14,S} -8 C u0 p0 c0 {2,S} {3,D} {4,S} -9 C u0 p0 c0 {6,D} {15,S} {16,S} -10 C u0 p0 c0 {7,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} - -C4H5O(14585) -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u1 p0 c0 {4,D} {10,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C4H5O(10382) -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {5,D} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 C u1 p0 c0 {3,S} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {7,S} {8,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H5O3(17401) -multiplicity 2 -1 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,D} -3 O u1 p2 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,D} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {10,S} -7 C u0 p0 c0 {6,D} {11,S} {12,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} - -C7H8O(13282) -1 O u0 p2 c0 {7,D} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {3,S} {6,D} -5 C u0 p0 c0 {2,S} {7,S} {8,D} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 C u0 p0 c0 {5,D} {15,S} {16,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C4H5O3(17405) -multiplicity 2 -1 O u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 O u1 p2 c0 {6,S} -4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -6 C u0 p0 c0 {3,S} {4,S} {7,D} -7 C u0 p0 c0 {5,S} {6,D} {12,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} - -C4H6O(10309) -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u0 p0 c0 {2,S} {5,D} {6,S} -4 C u0 p0 c0 {2,D} {7,S} {8,S} -5 C u0 p0 c0 {3,D} {9,S} {10,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} - -C4H5O5(18665) -multiplicity 2 -1 O u0 p2 c0 {2,S} {7,S} -2 O u0 p2 c0 {1,S} {8,S} -3 O u0 p2 c0 {5,S} {6,S} -4 O u0 p2 c0 {9,D} -5 O u1 p2 c0 {3,S} -6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -7 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -8 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -9 C u0 p0 c0 {4,D} {6,S} {8,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {8,S} - -C4H4O3(18324) -1 O u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {7,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {10,S} -7 C u0 p0 c0 {2,S} {6,D} {11,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -C4H4O3(18964) -multiplicity 3 -1 O u1 p2 c0 {4,S} -2 O u1 p2 c0 {5,S} -3 O u0 p2 c0 {7,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,S} {4,S} {6,D} -6 C u0 p0 c0 {5,D} {7,S} {10,S} -7 C u0 p0 c0 {3,D} {6,S} {11,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -C4H4O3(18981) -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {6,D} -3 O u0 p2 c0 {7,D} -4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {2,D} {4,S} {5,S} -7 C u0 p0 c0 {3,D} {4,S} {11,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {7,S} - -C6H8O(8619) -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {7,S} -6 C u0 p0 c0 {3,S} {7,D} {14,S} -7 C u0 p0 c0 {5,S} {6,D} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} - -C4H4O3(19091) -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {5,S} {7,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,S} {3,D} {4,S} -6 C u0 p0 c0 {1,S} {7,D} {10,S} -7 C u0 p0 c0 {2,S} {6,D} {11,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -[CH2][O](2650) -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - diff --git a/Cantera/IDT/data/2BF_xmr_2038/input.yml b/Cantera/IDT/data/2BTHF_2017/input.yml similarity index 100% rename from Cantera/IDT/data/2BF_xmr_2038/input.yml rename to Cantera/IDT/data/2BTHF_2017/input.yml diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/Figures/IDT_vs_T/R0_0.5_20.0_bar.png b/Cantera/IDT/data/2BTHF_2017/iteration_1/Figures/IDT_vs_T/R0_0.5_20.0_bar.png new file mode 100644 index 0000000000000000000000000000000000000000..04ba04cd5c082dbf908dac31ca0b3ce8b3daccd4 GIT binary patch literal 24509 zcmd?Rbx@Y=*EV|7DXDZzC|xQIN(iD@2qG;FQa92q9g>n#DhNnPgQS9hAfZTiE8Pu# z>%!mr?)TgC&7M88|J={aGY)rL_ZjP4>sZG+)){h7?dCZ`Izki*bxuWD;Q4QRH zOyc9hD_4Gu&cZ+9&lMj(e`ss^+}RLqg1Te)-0qp}^Jf-MS)5GJ4i>gHBK%kQMR-}v zpFg*AkPr~C{_hX)+oH_`I(e#p!b1q`l(igCC{jb@e~cX2Yzq`hpIb%Yy1Gls%9yK; z`rI_``oc#)!r)7x8CCIB8JNj*1pHN5NhTFZ?k1T@TC%FPmIEbo@yV=uBIPzVSq6?G 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z_wrzvJy{vU(*Y%LJOetRQSau;;#3CMS+9Z&N(4882pE?QU0bwZ)GwhCYz~^_E+>zF zpM}OYM_;l&N-vP-7_l?pfPk)pmN`~qpXK)qgpa%i4$rct#eU0aIlgMj^X*?)-U#{p9sWsO=A3CssaK8w$C}!f}3hR5fY| zutGw{JUMZF>QIqq783}v35%lPH90>V@)biM2mo}>L+t-;yE(Q*{>s!|XgrSpzD6ah54<#HzyMWnw9iTsvgPn)6gQ5x zv>hJ+;rghsuqHUkZyw8Uw?qBrC}n}RAONOIP}4i#UT=`+J_=2LpK{WL7y|iw@9BIEE5K zMBaj#Nqo!>z72%469X+Z;XN|tvp{2CGxRXKd}Y=dsg;;&hF((2QUSa`Wp`{R(&&*Z z#O%l!7(3FZ!1#iifo;JUzf$Aq6AR>mcpkuHAkc|jL&G!};|FN=%h_2jh}3i|&@<5j ztkd5>#sw56U`g@q!|P|^48$RUmgW1O+OH 1.040e+14 0.000 15286.09 +O+H2<=>H+OH 3.818e+12 0.000 7947.90 + DUPLICATE +O+H2<=>H+OH 8.792e+14 0.000 19169.93 + DUPLICATE +H2+OH<=>H2O+H 2.160e+08 1.510 3429.97 +2OH<=>O+H2O 3.340e+04 2.420 -1929.97 +H2+M<=>2H+M 4.577e+19 -1.400 104380.02 +H2/2.50/ H2O/12.00/ AR/0.00/ HE/0.00/ CO/1.90/ CO2/3.80/ +H2+AR<=>2H+AR 5.840e+18 -1.100 104380.02 +H2+HE<=>2H+HE 5.840e+18 -1.100 104380.02 +2O+M<=>O2+M 6.165e+15 -0.500 0.00 +H2/2.50/ H2O/12.00/ AR/0.00/ HE/0.00/ CO/1.90/ CO2/3.80/ +2O+AR<=>O2+AR 1.886e+13 0.000 -1788.00 +2O+HE<=>O2+HE 1.886e+13 0.000 -1788.00 +O+H+M<=>OH+M 4.714e+18 -1.000 0.00 +H2/2.50/ H2O/12.00/ AR/0.75/ HE/0.75/ CO/1.90/ CO2/3.80/ +H2O+M<=>H+OH+M 6.064e+27 -3.322 120789.91 +N2/2.00/ O2/1.50/ H2/3.00/ H2O/0.00/ HE/1.10/ CO/1.90/ CO2/3.80/ +2H2O<=>H+OH+H2O 1.006e+26 -2.440 120179.97 +H+O2(+M)<=>HO2(+M) 4.651e+12 0.440 0.00 +O2/0.78/ H2/2.00/ H2O/14.00/ AR/0.67/ HE/0.80/ CO/1.90/ CO2/3.80/ + LOW / 6.366e+20 -1.720 524.86 / +! FCCHECK/ 0.5 1e-30 0.5 1e+30 0 0 + TROE/ 0.5 1e-30 1e+30 / +HO2+H<=>H2+O2 2.750e+06 2.090 -1451.00 +HO2+H<=>2OH 7.079e+13 0.000 294.93 +HO2+O<=>O2+OH 2.850e+10 1.000 -723.95 +HO2+OH<=>H2O+O2 2.890e+13 0.000 -496.89 +2HO2<=>H2O2+O2 4.200e+14 0.000 11982.07 + DUPLICATE +2HO2<=>H2O2+O2 1.300e+11 0.000 -1629.30 + DUPLICATE +H2O2(+M)<=>2OH(+M) 2.000e+12 0.900 48749.04 +N2/1.50/ O2/1.20/ H2/3.70/ H2O/7.50/ HE/0.65/ H2O2/7.70/ CO/2.80/ CO2/1.60/ + LOW / 2.490e+24 -2.300 48750.00 / +! FCCHECK/ 0.57 1e-30 0.43 1e+30 0 0 + TROE/ 0.43 1e-30 1e+30 / +H2O2+H<=>H2O+OH 2.410e+13 0.000 3969.89 +H2O2+H<=>HO2+H2 4.820e+13 0.000 7950.05 +H2O2+O<=>OH+HO2 9.550e+06 2.000 3969.89 +H2O2+OH<=>HO2+H2O 1.740e+12 0.000 318.12 + DUPLICATE +H2O2+OH<=>HO2+H2O 7.590e+13 0.000 7270.08 + DUPLICATE +CO+O(+M)<=>CO2(+M) 1.800e+10 0.000 2385.28 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ + LOW / 1.550e+24 -2.790 4192.16 / +! FCCHECK/ 0 0 0 0 1 0 + TROE/ 1 1.00 10000000.00 10000000.00 / +CO+OH<=>CO2+H 7.046e+04 2.053 -355.64 + DUPLICATE +CO+OH<=>CO2+H 5.757e+12 -0.664 331.74 + DUPLICATE +CO+O2<=>CO2+O 1.050e+12 0.000 47700.05 +CO+HO2<=>CO2+OH 1.570e+05 2.180 17942.64 +HCO+H<=>CO+H2 1.200e+14 0.000 0.00 +HCO+O<=>CO+OH 3.000e+13 0.000 0.00 +HCO+O<=>CO2+H 3.000e+13 0.000 0.00 +HCO+OH<=>CO+H2O 3.020e+13 0.000 0.00 +HCO+M<=>CO+H+M 4.748e+11 0.659 14873.80 +H2/2.00/ H2O/0.00/ CO/1.75/ CO2/3.60/ +HCO+O2<=>CO+HO2 7.580e+12 0.000 409.89 +C+OH<=>CO+H 5.000e+13 0.000 0.00 +C+O2<=>CO+O 5.800e+13 0.000 576.00 +CH+H<=>C+H2 1.650e+14 0.000 0.00 +CH+O<=>CO+H 5.700e+13 0.000 0.00 +CH+OH<=>HCO+H 3.000e+13 0.000 0.00 +CH+H2<=>TXCH2+H 1.080e+14 0.000 3109.46 +CH+H2(+M)<=>CH3(+M) 1.970e+12 0.430 -370.46 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 4.820e+25 -2.800 590.34 / + TROE/ 0.578 122 2535 9365 / +CH+H2O<=>CH2O+H 5.710e+12 0.000 -755.26 +CH+O2<=>HCO+O 6.710e+13 0.000 0.00 +CH+CO(+M)<=>HCCO(+M) 5.000e+13 0.000 0.00 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.690e+28 -3.740 1935.95 / + TROE/ 0.5757 237 1652 5069 / +CH+CO2<=>HCO+CO 1.900e+14 0.000 15791.11 +CO+H2(+M)<=>CH2O(+M) 4.300e+07 1.500 79600.86 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 5.070e+27 -3.420 84349.90 / + TROE/ 0.932 197 1540 10300 / +HCO+H(+M)<=>CH2O(+M) 1.090e+12 0.480 -260.52 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.470e+24 -2.570 425.43 / + TROE/ 0.7824 271 2755 6570 / +TXCH2+H(+M)<=>CH3(+M) 6.000e+14 0.000 0.00 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 1.040e+26 -2.760 1598.95 / + TROE/ 0.562 91 5836 8552 / +TXCH2+O<=>HCO+H 8.000e+13 0.000 0.00 +TXCH2+OH<=>CH2O+H 2.000e+13 0.000 0.00 +TXCH2+OH<=>CH+H2O 1.130e+07 2.000 2999.52 +TXCH2+H2<=>H+CH3 5.000e+05 2.000 7229.92 +TXCH2+O2=>CO2+2H 5.800e+12 0.000 1500.96 +TXCH2+O2<=>CH2O+O 2.400e+12 0.000 1500.96 +TXCH2+O2=>OH+H+CO 5.000e+12 0.000 1500.96 +TXCH2+HO2<=>CH2O+OH 2.000e+13 0.000 0.00 +TXCH2+C<=>C2H+H 5.000e+13 0.000 0.00 +TXCH2+CO(+M)<=>CH2CO(+M) 8.100e+11 0.500 4510.04 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.690e+33 -5.110 7096.08 / + TROE/ 0.5907 275 1226 5185 / +TXCH2+CH<=>C2H2+H 4.000e+13 0.000 0.00 +2TXCH2<=>C2H2+H2 1.600e+15 0.000 11943.12 +2TXCH2=>C2H2+2H 2.000e+14 0.000 10989.48 +SXCH2+N2<=>TXCH2+N2 1.500e+13 0.000 599.90 +SXCH2+AR<=>TXCH2+AR 9.000e+12 0.000 599.90 +SXCH2+H<=>CH+H2 3.000e+13 0.000 0.00 +SXCH2+O<=>CO+H2 1.500e+13 0.000 0.00 +SXCH2+O<=>HCO+H 1.500e+13 0.000 0.00 +SXCH2+OH<=>CH2O+H 3.000e+13 0.000 0.00 +SXCH2+H2<=>CH3+H 7.000e+13 0.000 0.00 +SXCH2+O2<=>H+OH+CO 2.800e+13 0.000 0.00 +SXCH2+O2<=>CO+H2O 1.200e+13 0.000 0.00 +SXCH2+H2O(+M)<=>CH3OH(+M) 4.820e+17 -1.160 1144.84 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 1.880e+38 -6.360 5040.63 / + TROE/ 0.6027 208 3922 10180 / +SXCH2+H2O<=>TXCH2+H2O 3.000e+13 0.000 0.00 +SXCH2+H2O=>H2+CH2O 6.820e+10 0.250 -934.51 +SXCH2+CO<=>TXCH2+CO 9.000e+12 0.000 0.00 +SXCH2+CO2<=>TXCH2+CO2 7.000e+12 0.000 0.00 +SXCH2+CO2<=>CH2O+CO 1.400e+13 0.000 0.00 +CH2O+H(+M)<=>CH2OH(+M) 5.400e+11 0.450 3599.43 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 1.270e+32 -4.820 6529.64 / + TROE/ 0.7187 103 1291 4160 / +CH2O+H(+M)<=>CH3O(+M) 5.400e+11 0.450 2600.38 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.200e+30 -4.800 5559.27 / + TROE/ 0.758 94 1555 4200 / +CH2O+H<=>HCO+H2 5.740e+07 1.900 2741.40 +CH2O+O<=>HCO+OH 3.900e+13 0.000 3539.67 +CH2O+OH<=>HCO+H2O 3.430e+09 1.180 -446.94 +CH2O+O2<=>HCO+HO2 1.000e+14 0.000 40000.00 +CH2O+HO2<=>HCO+H2O2 5.600e+06 2.000 12000.48 +CH2O+CH<=>CH2CO+H 9.460e+13 0.000 -516.25 +CH3+H(+M)<=>CH4(+M) 6.920e+13 0.180 0.00 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/3.00/ C2H6/3.00/ + LOW / 3.470e+38 -6.300 5074.09 / + TROE/ 0.783 74 2941 6964 / +CH3+O<=>CH2O+H 5.060e+13 0.000 0.00 +CH3+O=>H+H2+CO 3.370e+13 0.000 0.00 +CH3+OH(+M)<=>CH3OH(+M) 2.790e+18 -1.430 1331.26 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 4.000e+36 -5.920 3140.54 / + TROE/ 0.412 195 5900 6394 / +CH3+OH<=>TXCH2+H2O 5.600e+07 1.600 5420.65 +CH3+OH=>H2+CH2O 8.000e+09 0.000 -1754.30 +CH3+OH<=>SXCH2+H2O 6.440e+17 -1.340 1417.30 +CH3+O2<=>CH3O+O 1.380e+13 0.000 30521.03 +CH3+O2<=>CH2O+OH 5.870e+11 0.000 13840.82 +CH3+O2(+M)<=>CH3O2(+M) 1.010e+08 1.630 0.00 + + LOW / 3.820e+31 -4.890 3432.12 / + TROE/ 0.045 880.1 2.5e+09 1.786e+09 / +CH3O2+CH3<=>2CH3O 1.000e+13 0.000 -1199.81 +2CH3O2=>2CH3O+O2 1.400e+16 -1.610 1859.46 +CH3O2+HO2=>CH3O+OH+O2 2.470e+11 0.000 -1570.27 +CH3O2+CH2O=>CH3O+OH+HCO 1.990e+12 0.000 11670.65 +CH3+HO2<=>CH3O+OH 1.000e+13 0.000 0.00 +CH3+HO2<=>CH4+O2 3.610e+12 0.000 0.00 +CH3+H2O2<=>CH4+HO2 2.450e+04 2.470 5179.25 +CH3+C<=>C2H2+H 5.000e+13 0.000 0.00 +CH3+CH<=>C2H3+H 3.000e+13 0.000 0.00 +CH3+HCO<=>CH4+CO 2.650e+13 0.000 0.00 +CH3+CH2O<=>CH4+HCO 3.320e+03 2.810 5860.42 +CH3+TXCH2<=>C2H4+H 1.000e+14 0.000 0.00 +CH3+SXCH2<=>C2H4+H 1.200e+13 0.000 -571.22 +2CH3<=>C2H5+H 6.840e+12 0.100 10599.90 +CH3O+H(+M)<=>CH3OH(+M) 2.430e+12 0.520 50.19 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 4.660e+41 -7.440 14079.83 / + TROE/ 0.7 100 90000 10000 / +CH3O+H<=>CH2OH+H 4.150e+07 1.630 1924.00 +CH3O+H<=>CH2O+H2 2.000e+13 0.000 0.00 +CH3O+H<=>CH3+OH 1.500e+12 0.500 -109.94 +CH3O+H<=>SXCH2+H2O 2.620e+14 -0.230 1070.75 +CH3O+O<=>CH2O+OH 1.000e+13 0.000 0.00 +CH3O+OH<=>CH2O+H2O 5.000e+12 0.000 0.00 +CH3O+O2<=>CH2O+HO2 4.280e-13 7.600 -3530.11 +CH2OH+H(+M)<=>CH3OH(+M) 1.060e+12 0.500 86.04 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 4.360e+31 -4.650 5081.26 / + TROE/ 0.6 100 9000 10000 / +CH2OH+H<=>CH2O+H2 2.000e+13 0.000 0.00 +CH2OH+H<=>CH3+OH 1.650e+11 0.650 -284.42 +CH2OH+H<=>SXCH2+H2O 3.280e+13 -0.090 609.46 +CH2OH+O<=>CH2O+OH 1.000e+13 0.000 0.00 +CH2OH+OH<=>CH2O+H2O 5.000e+12 0.000 0.00 +CH2OH+O2<=>CH2O+HO2 1.800e+13 0.000 901.05 +CH4+H<=>CH3+H2 6.600e+08 1.620 10841.30 +CH4+O<=>CH3+OH 1.020e+09 1.500 8599.43 +CH4+OH<=>CH3+H2O 1.000e+08 1.600 3119.02 +CH4+CH<=>C2H4+H 6.000e+13 0.000 0.00 +CH4+TXCH2<=>2CH3 2.460e+06 2.000 8269.60 +CH4+SXCH2<=>2CH3 1.600e+13 0.000 -571.22 +CH3OH+H<=>CH2OH+H2 1.700e+07 2.100 4870.94 +CH3OH+H<=>CH3O+H2 4.200e+06 2.100 4870.94 +CH3OH+O<=>CH2OH+OH 3.880e+05 2.500 3099.90 +CH3OH+O<=>CH3O+OH 1.300e+05 2.500 5000.00 +CH3OH+OH<=>CH2OH+H2O 1.440e+06 2.000 -841.30 +CH3OH+OH<=>CH3O+H2O 6.300e+06 2.000 1500.96 +CH3OH+CH3<=>CH2OH+CH4 3.000e+07 1.500 9940.25 +CH3OH+CH3<=>CH3O+CH4 1.000e+07 1.500 9940.25 +C2H+H(+M)<=>C2H2(+M) 1.000e+17 -1.000 0.00 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.600e+33 -4.800 1900.10 / + TROE/ 0.6464 132 1315 5566 / +C2H+O<=>CH+CO 5.000e+13 0.000 0.00 +C2H+OH<=>H+HCCO 2.000e+13 0.000 0.00 +C2H+O2<=>HCO+CO 1.000e+13 0.000 -755.26 +C2H+H2<=>C2H2+H 3.310e+06 2.260 901.05 +HCCO+H<=>SXCH2+CO 1.000e+14 0.000 0.00 +HCCO+O<=>H+2CO 1.000e+14 0.000 0.00 +HCCO+O2<=>OH+2CO 4.200e+10 0.000 853.25 +HCCO+CH<=>C2H2+CO 5.000e+13 0.000 0.00 +HCCO+TXCH2<=>C2H3+CO 3.000e+13 0.000 0.00 +2HCCO<=>C2H2+2CO 1.000e+13 0.000 0.00 +C2H2+H(+M)<=>C2H3(+M) 1.710e+10 1.270 2707.93 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 6.340e+31 -4.660 3781.07 / +! FCCHECK/ 0.2122 -10212 0 1 0 1 + TROE/ 0.2122 1.00 -10212 / +C2H2+O<=>HCCO+H 8.100e+06 2.000 1900.10 +C2H2+O<=>TXCH2+CO 1.250e+07 2.000 1900.10 +C2H+OH<=>C2H2+O 1.810e+13 0.000 0.00 +C2H2+OH<=>C2H+H2O 2.630e+06 2.140 17060.23 +C2H2+OH<=>HCCOH+H 2.410e+06 2.000 12712.72 +C2H2+OH<=>CH2CO+H 7.530e+06 1.550 2105.64 +C2H2+OH<=>CH3+CO 1.280e+09 0.730 2578.87 +CH2CO+H<=>HCCO+H2 5.000e+13 0.000 7999.52 +CH2CO+H<=>CH3+CO 1.500e+09 1.380 614.24 +CH2CO+O<=>HCCO+OH 1.000e+13 0.000 7999.52 +CH2CO+O<=>TXCH2+CO2 1.750e+12 0.000 1350.38 +CH2CO+OH<=>HCCO+H2O 7.500e+12 0.000 2000.48 +HCCOH+H<=>CH2CO+H 1.000e+13 0.000 0.00 +C2H3+H(+M)<=>C2H4(+M) 6.080e+12 0.270 279.64 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 1.400e+30 -3.860 3319.79 / + TROE/ 0.782 207.5 2663 6095 / +C2H3+H<=>C2H2+H2 3.000e+13 0.000 0.00 +C2H3+O<=>CH2CHO 1.030e+13 0.210 -427.82 +C2H3+OH<=>C2H2+H2O 5.000e+12 0.000 0.00 +C2H3+O2<=>C2H2+HO2 1.340e+06 1.610 -384.80 +C2H3+O2<=>CH2CHO+O 3.030e+11 0.290 11.95 +C2H3+O2<=>HCO+CH2O 4.580e+16 -1.390 1015.77 +CH2CHO<=>CH2CO+H 1.320e+34 -6.570 49457.46 +CH2CHO<=>CH3+CO 6.510e+34 -6.870 47194.07 +CH2CHO+O<=>CH2O+HCO 3.170e+13 0.030 -394.36 +CH2CHO+O2=>OH+CO+CH2O 1.810e+10 0.000 0.00 +CH2CHO+O2=>OH+2HCO 2.350e+10 0.000 0.00 +CH2CHO+H<=>CH3+HCO 2.200e+13 0.000 0.00 +CH2CHO+H<=>CH2CO+H2 1.100e+13 0.000 0.00 +CH2CHO+OH<=>H2O+CH2CO 1.200e+13 0.000 0.00 +CH2CHO+OH<=>HCO+CH2OH 3.010e+13 0.000 0.00 +CH3+HCO<=>CH3CHO 5.000e+13 0.000 0.00 +CH3CHO+O<=>CH2CHO+OH 2.920e+12 0.000 1809.27 +CH3CHO+H<=>CH2CHO+H2 2.050e+09 1.160 2404.40 +CH3CHO+H=>CH3+CO+H2 2.050e+09 1.160 2404.40 +CH3CHO+O=>CH3+CO+OH 2.920e+12 0.000 1809.27 +CH3CHO+O2=>CH3+CO+HO2 3.010e+13 0.000 39149.14 +CH3CHO+OH=>CH3+CO+H2O 2.340e+10 0.730 -1113.77 +CH3CHO+HO2=>CH3+CO+H2O2 3.010e+12 0.000 11924.00 +CH3CHO+CH3=>CH3+CO+CH4 2.720e+06 1.770 5920.17 +C2H4(+M)<=>H2C2+H2(+M) 8.000e+12 0.440 88800.19 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 7.000e+50 -9.310 99899.62 / + TROE/ 0.735 180 1035 5417 / +C2H4+H(+M)<=>C2H5(+M) 1.370e+09 1.460 1355.16 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.030e+39 -6.640 5769.60 / + TROE/ -0.569 299 -9147 152.4 / +C2H4+H<=>C2H3+H2 1.270e+05 2.750 11649.14 +C2H4+O<=>CH2CHO+H 7.660e+09 0.880 1140.06 +C2H4+O<=>TXCH2+CH2O 7.150e+04 2.470 929.73 +C2H4+O<=>CH3+HCO 3.890e+08 1.360 886.71 +C2H4+OH<=>C2H3+H2O 1.310e-01 4.200 -860.42 +C2H4+OH<=>C2H5O 3.750e+36 -7.800 7060.23 +C2H4+CH3<=>C2H3+CH4 2.270e+05 2.000 9199.33 +C2H4+CH3(+M)<=>NXC3H7(+M) 2.550e+06 1.600 5700.29 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 3.000e+63 -14.600 18169.22 / + TROE/ 0.1894 277 8748 7891 / +C2H5+H(+M)<=>C2H6(+M) 5.210e+17 -0.990 1579.83 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 1.990e+41 -7.080 6684.99 / + TROE/ 0.8422 125 2219 6882 / +C2H5+H<=>C2H4+H2 2.000e+12 0.000 0.00 +C2H5+CH3<=>C2H4+CH4 1.180e+04 2.450 2920.65 +C2H5+O<=>C2H5O 3.170e+13 0.030 -394.36 +C2H5O<=>CH3+CH2O 1.320e+20 -2.020 20750.48 +C2H5O<=>CH3CHO+H 5.450e+15 -0.690 22229.92 +C2H5O+O2<=>CH3CHO+HO2 2.290e+10 0.000 874.76 +C2H5+O2<=>C2H4+HO2 1.920e+07 1.020 -2033.94 +C3H8(+M)<=>C2H5+CH3(+M) 1.290e+37 -5.840 97387.67 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 5.640e+74 -15.740 98718.93 / + TROE/ 0.31 50 3000 9000 / +C2H6(+M)<=>2CH3(+M) 1.880e+50 -9.720 107342.26 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 3.720e+65 -13.140 101579.83 / + TROE/ 0.39 100 1900 6000 / +C2H6+H<=>C2H5+H2 1.700e+05 2.700 5740.92 +C2H6+O<=>C2H5+OH 3.170e+01 3.800 3130.98 +C2H6+OH<=>C2H5+H2O 1.610e+06 2.220 740.92 +C2H6+SXCH2<=>C2H5+CH3 4.000e+13 0.000 -549.71 +C2H6+CH3<=>C2H5+CH4 8.430e+14 0.000 22256.21 +NXC3H7+O<=>C2H5+CH2O 3.170e+13 0.030 -394.36 +NXC3H7+H(+M)<=>C3H8(+M) 3.610e+13 0.000 0.00 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 4.420e+61 -13.550 11357.55 / + TROE/ 0.315 369 3285 6667 / +NXC3H7+OH<=>C3H6+H2O 2.410e+13 0.000 0.00 +NXC3H7+CH3<=>C3H6+CH4 3.310e+12 0.000 -769.60 +C3H6+H(+M)<=>NXC3H7(+M) 3.060e+14 -0.370 4032.03 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 6.260e+38 -6.660 7000.48 / + TROE/ 1 1000 1310 48097 / +NXC3H7+O2<=>C3H6+HO2 3.700e+16 -1.630 3417.78 +C3H8+H<=>NXC3H7+H2 5.800e-02 4.710 6211.76 +C3H8+O<=>NXC3H7+OH 2.350e+00 4.090 2545.41 +C3H8+OH<=>NXC3H7+H2O 5.360e+06 2.010 365.68 +C3H8+CH3<=>NXC3H7+CH4 9.030e-01 3.650 7153.44 +C3H8+HO2<=>NXC3H7+H2O2 9.640e+03 2.600 13910.13 +C2H2+M<=>H2C2+M 2.450e+15 -0.640 49698.85 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ +H2C2+O2<=>TXCH2+CO2 3.300e+12 0.000 0.00 +H2C2+O2<=>2HCO 1.000e+13 0.000 0.00 +C2H2+SXCH2<=>C3H3+H 1.900e+14 0.000 0.00 +PXC3H4+H<=>C2H2+CH3 3.460e+12 0.440 5463.67 +AXC3H4+H<=>C2H2+CH3 8.950e+13 -0.020 11250.00 +C2H2+CH3<=>SXC3H5 7.450e+43 -10.130 18522.94 +C2H2+C2H<=>NXC4H3 7.800e+13 0.000 0.00 +C2H2+HCCO<=>C3H3+CO 1.000e+11 0.000 2999.52 +C2H3+H2O2<=>C2H4+HO2 1.210e+10 0.000 -595.12 +C2H3+HCO<=>C2H4+CO 9.000e+13 0.000 0.00 +C2H3+HCO<=>C2H3CHO 1.800e+13 0.000 0.00 +C2H3+CH3<=>C2H2+CH4 9.030e+12 0.000 -764.82 +C3H6<=>C2H3+CH3 4.040e+42 -7.670 111830.78 +C2H3+CH3<=>AXC3H5+H 1.930e+18 -1.250 7669.69 +AXC3H5+H<=>C3H6 5.930e+54 -11.760 23549.24 +C2H+CH3<=>C3H3+H 2.410e+13 0.000 0.00 +C2O+H<=>CH+CO 5.000e+13 0.000 0.00 +C2O+O<=>2CO 5.000e+13 0.000 0.00 +C2O+OH<=>H+2CO 2.000e+13 0.000 0.00 +C2O+O2<=>O+2CO 2.000e+13 0.000 0.00 +HCCO+CH3<=>C2H4+CO 5.000e+13 0.000 0.00 +HCCO+OH<=>C2O+H2O 3.000e+13 0.000 0.00 +HCCO+OH<=>2HCO 1.000e+13 0.000 0.00 +CH2CO+OH<=>CH2OH+CO 5.000e+12 0.000 0.00 +CH2CO+TXCH2<=>C2H4+CO 1.000e+12 0.000 0.00 +CH2CO+TXCH2<=>HCCO+CH3 3.600e+13 0.000 10999.04 +CH2CO+CH3<=>C2H5+CO 9.000e+10 0.000 0.00 +CH2CO+CH3<=>HCCO+CH4 7.500e+12 0.000 12999.52 +CH2CHO+CH3<=>C2H5+HCO 4.900e+14 -0.500 0.00 +C2H4+C2H<=>C4H4+H 1.200e+13 0.000 0.00 +C2H4+O2<=>C2H3+HO2 4.220e+13 0.000 62100.86 +C2H4+O2=>CH3+CO2+H 4.900e+12 0.420 75800.67 +C2H5+HCO<=>C2H6+CO 1.200e+14 0.000 0.00 +C2H5+HO2<=>C2H6+O2 3.000e+11 0.000 0.00 +C2H5+HO2<=>C2H4+H2O2 3.000e+11 0.000 0.00 +C2H5+HO2<=>C2H5O+OH 3.100e+13 0.000 0.00 +C2H6+HO2<=>C2H5+H2O2 2.610e+02 3.370 15913.00 +C3H2+O<=>C3H2O 1.360e+14 0.000 0.00 +C3H2+OH<=>C2H2+HCO 1.000e+13 0.000 0.00 +C3H2+O2<=>HCCO+CO+H 1.250e+11 0.000 999.04 +C3H2+CH<=>C4H2+H 5.000e+13 0.000 0.00 +C3H2+TXCH2<=>NXC4H3+H 5.000e+13 0.000 0.00 +C3H2+CH3<=>C4H4+H 5.000e+12 0.000 0.00 +C3H2+HCCO<=>NXC4H3+CO 1.000e+13 0.000 0.00 +C2H+HCO<=>C3H2O 5.000e+13 0.000 0.00 +C3H2O+H<=>C2H2+HCO 3.460e+12 0.440 5463.67 +C3H2O+H=>C2H+CO+H2 2.050e+09 1.160 2404.40 +C3H2O+O=>C2H+CO+OH 2.920e+12 0.000 1809.27 +C3H2O+O2=>C2H+CO+HO2 3.010e+13 0.000 39149.14 +C3H2O+OH=>C2H+CO+H2O 2.340e+10 0.730 -1113.77 +C3H2O+HO2=>C2H+CO+H2O2 3.010e+12 0.000 11924.00 +C3H2O+CH3=>C2H+CO+CH4 2.720e+06 1.770 5920.17 +C3H2+H(+M)<=>C3H3(+M) 1.020e+13 0.270 279.64 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.800e+30 -3.860 3319.79 / + TROE/ 0.782 207.5 2663 6095 / +C3H3+H<=>C3H2+H2 1.100e+10 1.130 13929.25 +C3H3+H<=>PXC3H4 7.940e+29 -5.060 4861.38 +C3H3+H<=>AXC3H4 3.160e+29 -5.000 4710.80 +C3H3+OH<=>C2H3CHO 7.530e+06 1.550 2105.64 +C3H3+OH<=>C2H4+CO 1.280e+09 0.730 2578.87 +C3H3+OH<=>C3H2+H2O 1.130e+05 2.280 2466.54 +C3H3+OH<=>CH2O+C2H2 1.880e+36 -7.800 7060.23 +C3H3+O<=>C3H2O+H 1.380e+14 0.000 0.00 +C3H3+O2<=>CH2CO+HCO 1.700e+05 1.700 1500.96 +C3H3+HO2<=>OH+CO+C2H3 8.000e+11 0.000 0.00 +C3H3+HO2<=>AXC3H4+O2 3.000e+11 0.000 0.00 +C3H3+HO2<=>PXC3H4+O2 3.000e+11 0.000 0.00 +PXC3H4+O2<=>CH3+HCO+CO 4.000e+14 0.000 41928.78 +C3H3+HCO<=>AXC3H4+CO 2.500e+13 0.000 0.00 +C3H3+HCO<=>PXC3H4+CO 2.500e+13 0.000 0.00 +C3H3+CH<=>IXC4H3+H 5.000e+13 0.000 0.00 +C3H3+TXCH2<=>C4H4+H 5.000e+13 0.000 0.00 +AXC3H4<=>PXC3H4 7.760e+39 -7.800 78446.46 +AXC3H4+H<=>PXC3H4+H 2.470e+15 -0.330 6436.42 +AXC3H4+H<=>AXC3H5 2.010e+49 -10.770 19622.37 +AXC3H4+H<=>TXC3H5 6.700e+42 -12.460 16359.94 +PXC3H4+H<=>TXC3H5 8.830e+52 -12.360 16445.98 +PXC3H4+H<=>SXC3H5 1.530e+49 -11.970 14144.36 +PXC3H4+H<=>C3H3+H2 8.500e+04 2.700 5740.92 +PXC3H4+O<=>C3H3+OH 4.490e+07 1.920 5690.73 +PXC3H4+OH<=>C3H3+H2O 8.050e+05 2.220 740.92 +PXC3H4+CH3<=>C3H3+CH4 4.220e+14 0.000 22256.21 +PXC3H4+HO2<=>C3H3+H2O2 1.300e+02 3.370 15913.00 +AXC3H4+H<=>C3H3+H2 1.330e+06 2.530 12239.48 +AXC3H4+OH<=>C3H3+H2O 1.310e-01 4.200 -860.42 +AXC3H4+CH3<=>C3H3+CH4 2.270e+05 2.000 9199.33 +AXC3H4+HO2<=>C3H3+H2O2 9.760e+10 0.120 23369.98 +AXC3H4+O<=>CH2CO+TXCH2 9.630e+06 2.050 179.25 +PXC3H4+O<=>HCCO+CH3 4.050e+06 2.000 1900.10 +PXC3H4+O<=>C2H4+CO 6.250e+06 2.000 1900.10 +AXC3H4+C2H<=>C2H2+C3H3 1.000e+13 0.000 0.00 +PXC3H4+C2H<=>C2H2+C3H3 1.000e+13 0.000 0.00 +PXC3H4+OH<=>HCCOH+CH3 2.410e+06 2.000 12712.72 +PXC3H4+OH<=>CH2CO+CH3 7.530e+06 1.550 2105.64 +PXC3H4+OH<=>C2H5+CO 1.280e+09 0.730 2578.87 +C2H3CHO+H=>C2H3+CO+H2 4.090e+09 1.160 2404.40 +C2H3CHO+O=>C2H3+CO+OH 5.840e+12 0.000 1809.27 +C2H3CHO+OH=>C2H3+CO+H2O 2.890e+08 1.350 -1572.66 +C2H3CHO+HO2=>C2H3+CO+H2O2 4.090e+04 2.500 10203.15 +C2H3CHO+CH3=>C2H3+CO+CH4 3.490e-08 6.210 1630.02 +AXC3H5<=>TXC3H5 7.060e+56 -14.080 75867.59 +AXC3H5<=>SXC3H5 5.000e+51 -13.020 73300.67 +TXC3H5<=>SXC3H5 1.500e+48 -12.710 53900.57 +AXC3H5+H<=>AXC3H4+H2 9.560e+03 2.800 3291.11 +AXC3H5+OH<=>AXC3H4+H2O 6.030e+12 0.000 0.00 +AXC3H5+CH3<=>AXC3H4+CH4 4.860e+11 -0.320 -131.45 +AXC3H5+C2H3<=>AXC3H4+C2H4 2.410e+12 0.000 0.00 +AXC3H5+C2H5<=>AXC3H4+C2H6 9.640e+11 0.000 -131.45 +2AXC3H5<=>AXC3H4+C3H6 1.000e+12 0.000 0.00 +AXC3H5+O2<=>AXC3H4+HO2 2.060e+04 2.190 17590.82 +AXC3H5+O2<=>C2H3CHO+OH 3.360e+05 1.810 19189.77 +AXC3H5+O2=>C2H2+CH2O+OH 9.710e+20 -2.700 24980.88 +AXC3H5+O2<=>CH2CHO+CH2O 3.080e+09 0.370 16909.66 +AXC3H5+O<=>C3H5O 3.170e+13 0.030 -394.36 +AXC3H5+OH<=>C2H3CHO+H2 4.200e+32 -5.160 30126.67 +AXC3H5+HCO<=>C3H6+CO 6.000e+13 0.000 0.00 +AXC3H5+HO2<=>C3H6+O2 2.660e+12 0.000 0.00 +AXC3H5+HO2<=>C3H5O+OH 1.060e+16 -0.940 2523.90 +AXC3H5+CH3O2<=>C3H5O+CH3O 7.000e+12 0.000 -999.04 +TXC3H5+H<=>PXC3H4+H2 3.340e+12 0.000 0.00 +TXC3H5+O<=>CH3+CH2CO 6.000e+13 0.000 0.00 +TXC3H5+OH=>CH3+CH2CO+H 5.000e+12 0.000 0.00 +TXC3H5+HO2<=>CH3+CH2CO+OH 2.000e+13 0.000 0.00 +TXC3H5+HCO<=>C3H6+CO 9.000e+13 0.000 0.00 +TXC3H5+CH3<=>PXC3H4+CH4 1.000e+11 0.000 0.00 +SXC3H5+H<=>PXC3H4+H2 3.340e+12 0.000 0.00 +SXC3H5+O<=>C2H4+HCO 6.000e+13 0.000 0.00 +SXC3H5+OH=>C2H4+HCO+H 5.000e+12 0.000 0.00 +SXC3H5+HO2<=>C2H4+HCO+OH 2.000e+13 0.000 0.00 +SXC3H5+HCO<=>C3H6+CO 9.000e+13 0.000 0.00 +SXC3H5+CH3<=>PXC3H4+CH4 1.000e+11 0.000 0.00 +TXC3H5+O2<=>PXC3H4+HO2 1.340e+06 1.610 -384.80 +SXC3H5+O2<=>PXC3H4+HO2 6.700e+05 1.610 -384.80 +TXC3H5+O2=>CH2CO+CH3+O 3.030e+11 0.290 11.95 +SXC3H5+O2=>C2H3CHO+H+O 3.030e+11 0.290 11.95 +TXC3H5+O2=>CH3+CO+CH2O 4.580e+16 -1.390 1015.77 +SXC3H5+O2<=>CH3CHO+HCO 4.580e+16 -1.390 1015.77 +TXC3H5+O2<=>AXC3H4+HO2 1.920e+07 1.020 -2033.94 +C3H5O+O2=>C2H3CHO+HO2 1.000e+12 0.000 5999.04 +C3H5O<=>C2H3CHO+H 1.000e+14 0.000 29098.95 +C3H5O=>C2H3+CH2O 2.030e+12 0.090 23561.19 +C3H6+H<=>C2H4+CH3 8.000e+21 -2.390 11180.69 +C3H6+O<=>CH2CHO+CH3 1.200e+08 1.600 327.44 +C3H6+O<=>C2H5+HCO 3.500e+07 1.600 -972.75 +C3H6+H<=>AXC3H5+H2 6.600e+05 2.540 6756.69 +C3H6+O<=>AXC3H5+OH 9.650e+04 2.680 3716.54 +C3H6+OH<=>AXC3H5+H2O 2.000e+08 1.460 537.76 +C3H6+HO2<=>AXC3H5+H2O2 9.600e+03 2.600 13910.13 +C3H6+CH3<=>AXC3H5+CH4 4.520e-01 3.650 7153.44 +C3H6+H<=>TXC3H5+H2 4.000e+05 2.500 9789.67 +C3H6+O<=>TXC3H5+OH 6.000e+10 0.700 7629.06 +C3H6+OH<=>TXC3H5+H2O 1.100e+06 2.000 1450.76 +C3H6+CH3<=>TXC3H5+CH4 8.400e-01 3.500 11661.09 +C3H6+H<=>SXC3H5+H2 6.650e+05 2.530 12239.48 +C3H6+O<=>SXC3H5+OH 1.210e+11 0.700 8960.33 +C3H6+OH<=>SXC3H5+H2O 6.550e-02 4.200 -860.42 +C3H6+CH3<=>SXC3H5+CH4 1.140e+05 2.000 9199.33 +C4H+O2<=>C2H+2CO 1.000e+13 0.000 -755.26 +C4H+H<=>C4H2 6.000e+13 0.000 0.00 +C4H2+H<=>C4H+H2 3.200e+09 1.800 30107.55 +C4H2+H2<=>C4H4 4.000e+14 0.000 53900.57 +2C4H2=>C8H2+2H 1.510e+14 0.000 55999.04 +2C4H2<=>C8H2+H2 1.510e+13 0.000 42700.76 +C4H2+O2<=>2HCCO 9.560e+12 0.000 31099.43 +C4H2+O<=>C3H2+CO 2.060e+07 2.000 1900.10 +C4H2+H(+M)<=>IXC4H3(+M) 4.310e+10 1.160 1751.91 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.300e+45 -8.100 2507.17 / +! FCCHECK/ 0.0748 -4216 0 1 0 1 + TROE/ 0.0748 1.00 -4216 / +C4H2+H<=>NXC4H3 1.370e+39 -7.870 15442.16 +C4H2+OH<=>C4H+H2O 9.150e+09 1.030 21747.13 +C4H2+OH<=>C3H3+CO 3.300e+12 -0.250 2375.72 +NXC4H3<=>IXC4H3 4.100e+43 -9.500 52999.52 +NXC4H3+H<=>IXC4H3+H 2.500e+20 -1.670 10800.67 +NXC4H3+H<=>C4H4 2.000e+47 -10.260 13068.83 +IXC4H3+H<=>C4H4 3.400e+43 -9.010 12119.98 +NXC4H3+H<=>2C2H2 6.300e+25 -3.340 10009.56 +IXC4H3+H<=>2C2H2 2.800e+23 -2.550 10779.16 +NXC4H3+H<=>C4H2+H2 1.500e+13 0.000 0.00 +IXC4H3+H<=>C4H2+H2 3.000e+13 0.000 0.00 +NXC4H3+OH<=>C4H2+H2O 2.500e+12 0.000 0.00 +IXC4H3+OH<=>C4H2+H2O 5.000e+12 0.000 0.00 +NXC4H3+O2<=>C4H2+HO2 6.700e+05 1.610 -384.80 +IXC4H3+O2<=>C4H2+HO2 1.340e+06 1.610 -384.80 +IXC4H3+O<=>CH2CO+C2H 2.000e+13 0.000 0.00 +IXC4H3+O2<=>HCCO+CH2CO 1.630e+11 0.000 -1799.71 +IXC4H3+O2<=>HCO+C2H2+CO 1.700e+05 1.700 1500.96 +C4H4+H<=>NXC4H3+H2 1.270e+05 2.750 11649.14 +C4H4+H<=>IXC4H3+H2 6.350e+04 2.750 11649.14 +C4H4+OH<=>NXC4H3+H2O 6.550e-02 4.200 -860.42 +C4H4+OH<=>IXC4H3+H2O 3.280e-02 4.200 -860.42 +C4H4+CH3<=>NXC4H3+CH4 1.140e+05 2.000 9199.33 +C4H4+CH3<=>IXC4H3+CH4 5.680e+04 2.000 9199.33 +C4H4+O<=>AXC3H4+CO 6.250e+06 2.000 1900.10 +C4H4+O<=>C3H2+CH2O 3.580e+04 2.470 929.73 +C4H4+O<=>C3H3+HCO 1.950e+08 1.360 886.71 +C4H2+C2H<=>C6H2+H 7.800e+13 0.000 0.00 +C2H2+C4H<=>C6H2+H 7.800e+13 0.000 0.00 +C6H2+C2H<=>C8H2+H 7.800e+13 0.000 0.00 +C4H2+C4H<=>C8H2+H 7.800e+13 0.000 0.00 +H2C2+C2H4<=>C4H6 1.000e+12 0.000 0.00 +H2C2+C2H2<=>C4H4 1.900e+14 0.000 0.00 +C2H3+C2H2<=>NXC4H5 1.320e+12 0.160 8312.62 +2C2H3<=>C4H6 8.430e+13 0.000 0.00 +2C2H3<=>IXC4H5+H 1.200e+22 -2.440 13654.40 +2C2H3<=>NXC4H5+H 2.400e+20 -2.040 15363.29 +2C2H3<=>C2H2+C2H4 9.600e+11 0.000 0.00 +C3H3+CH3(+M)<=>C4H6(+M) 1.500e+12 0.000 0.00 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 2.600e+57 -11.940 9772.94 / + TROE/ 0.175 1340.6 60000 9769.8 / +C3H6+C2H3<=>C4H6+CH3 7.230e+11 0.000 5000.00 +C4H6<=>IXC4H5+H 5.700e+36 -6.270 112354.21 +C4H6<=>NXC4H5+H 5.300e+44 -8.620 123608.99 +C4H6<=>C4H4+H2 2.500e+15 0.000 94698.85 +PXC3H4+CH3<=>C4H6+H 8.940e+07 1.140 12380.50 +AXC3H4+CH3<=>C4H6+H 2.830e+08 1.060 11161.57 +C4H6+H<=>NXC4H5+H2 1.330e+06 2.530 12239.48 +C4H6+H<=>IXC4H5+H2 6.650e+05 2.530 9239.96 +NXC4H5+OH<=>C4H6+O 2.200e+11 0.000 0.00 +C4H6+O<=>IXC4H5+OH 7.500e+06 1.900 3740.44 +C4H6+OH<=>NXC4H5+H2O 6.200e+06 2.000 3429.73 +C4H6+OH<=>IXC4H5+H2O 3.100e+06 2.000 430.21 +C4H6+CH3<=>NXC4H5+CH4 2.000e+14 0.000 22834.61 +C4H6+CH3<=>IXC4H5+CH4 1.000e+14 0.000 19799.24 +C4H6+C2H3<=>NXC4H5+C2H4 5.000e+13 0.000 22834.61 +C4H6+C2H3<=>IXC4H5+C2H4 2.500e+13 0.000 19799.24 +C4H6+O=>AXC3H5+CO+H 7.660e+09 0.880 1140.06 +C4H6+O<=>PXC3H4+CH2O 7.150e+04 2.470 929.73 +C4H6+O<=>AXC3H5+HCO 3.890e+08 1.360 886.71 +C4H6+OH<=>AXC3H5+CH2O 3.750e+36 -7.800 7060.23 +C4H4+H<=>NXC4H5 1.300e+51 -11.920 16500.96 +C4H4+H<=>IXC4H5 4.900e+51 -11.920 17700.76 +NXC4H5<=>IXC4H5 1.500e+67 -16.890 59106.12 +NXC4H5+H<=>IXC4H5+H 3.100e+26 -3.350 17423.52 +NXC4H5+H<=>C4H4+H2 1.500e+13 0.000 0.00 +NXC4H5+OH<=>C4H4+H2O 2.000e+12 0.000 0.00 +NXC4H5+HCO<=>C4H6+CO 5.000e+12 0.000 0.00 +NXC4H5+H2O2<=>C4H6+HO2 1.210e+10 0.000 -595.12 +NXC4H5+HO2<=>C4H6+O2 6.000e+11 0.000 0.00 +NXC4H5+O<=>AXC3H5+CO 1.030e+13 0.210 -427.82 +NXC4H5+O2<=>C4H4+HO2 1.340e+06 1.610 -384.80 +NXC4H5+O2=>AXC3H5+CO+O 3.030e+11 0.290 11.95 +NXC4H5+O2<=>HCO+C2H3CHO 4.580e+16 -1.390 1015.77 +IXC4H5+H<=>C4H4+H2 3.000e+13 0.000 0.00 +IXC4H5+H<=>C3H3+CH3 2.000e+13 0.000 2000.48 +IXC4H5+OH<=>C4H4+H2O 4.000e+12 0.000 0.00 +IXC4H5+HCO<=>C4H6+CO 5.000e+12 0.000 0.00 +IXC4H5+HO2<=>C4H6+O2 6.000e+11 0.000 0.00 +IXC4H5+H2O2<=>C4H6+HO2 1.210e+10 0.000 -595.12 +IXC4H5+O2<=>CH2CO+CH2CHO 2.160e+10 0.000 2500.00 +IXC4H5+O<=>C3H3+CH2O 3.170e+13 0.030 -394.36 +NXC4H5+C2H3<=>A1XC6H6+H2 1.840e-13 7.070 -3611.38 +OCHO+HO2=>HOCHO+O2 3.500e+10 0.000 -3275.10 +OCHO+M=>H+CO2+M 2.443e+15 -0.500 26500.00 + +CH2O+OCHO=>HCO+HOCHO 5.600e+12 0.000 13599.90 +OCHO+H2O2=>HOCHO+HO2 2.400e+12 0.000 10000.00 +HOCHO+HO2=>H2O2+CO+OH 1.000e+12 0.000 11919.93 +HOCHO+OH=>H2O+CO2+H 2.620e+06 2.060 916.11 +HOCHO<=>HCO+OH 4.593e+18 -0.460 108299.95 +HOCHO+M=>CO2+H2+M 1.500e+16 0.000 57000.00 + +HOCHO+H=>H2+CO+OH 6.030e+13 -0.350 2988.05 +HOCHO+H=>H2+CO2+H 4.240e+06 2.100 4868.07 +HOCHO+CH3=>CH4+CO+OH 3.900e-07 5.800 2200.05 +HOCHO+OH=>H2O+CO+OH 1.850e+07 1.510 -962.00 +HOCH2O<=>HOCHO+H 1.000e+14 0.000 14900.10 +HOCH2O<=>CH2O+OH 1.643e+14 -0.100 21890.06 +CH3O2H<=>CH3O+OH 6.310e+14 0.000 42299.95 +O2CHO=>HCO+O2 7.766e+26 -3.960 44229.92 +HCO+O2=>O2CHO 1.200e+11 0.000 -1099.90 +CH2O+O2CHO=>HCO+HO2CHO 1.990e+12 0.000 11669.93 +HO2CHO=>OCHO+OH 5.010e+14 0.000 40150.10 +C2H2+O2=>HCCO+OH 2.000e+08 1.500 30099.90 +C2H4(+M)=>C2H2+H2(+M) 1.800e+13 0.000 76000.00 + + LOW / 1.500e+15 0.000 55440.01 / +! FCCHECK/ 0 0 0 0 1 0 + TROE/ 1 1.00 10000000.00 10000000.00 / +C2H5+O2=>C2H4O2H 2.420e+35 -8.030 8311.90 +CH3O2+C2H5=>CH3O+C2H5O 7.000e+12 0.000 -1000.00 +HCCO+O2=>CO2+HCO 2.400e+11 0.000 -853.97 +SXCH2+CH2CO=>C2H4+CO 1.600e+14 0.000 0.00 +C2H3O1X2<=>CH3CO 8.500e+14 0.000 14000.00 +C2H3O1X2<=>CH2CHO 1.000e+14 0.000 14000.00 +CH3CO(+M)<=>CH3+CO(+M) 3.000e+12 0.000 16719.89 + + LOW / 1.200e+15 0.000 12520.08 / +! FCCHECK/ 0 0 0 0 1 0 + TROE/ 1 1.00 10000000.00 10000000.00 / + DUPLICATE +C2H4OH<=>C2H4+OH 1.293e+12 -0.370 26849.90 +CH3CO2+M=>CH3+CO2+M 4.400e+15 0.000 10500.00 + +C2H4O2H<=>C2H4+HO2 9.290e+30 -6.100 19929.97 +C2H5O2<=>C2H5+O2 4.930e+50 -11.500 42250.00 +C2H5O2<=>C2H4+HO2 3.370e+55 -13.420 44669.93 +C2H5O2=>C2H4O2H 5.640e+47 -11.440 37320.03 +CH3CO3+HO2=>CH3CO3H+O2 1.750e+10 0.000 -3275.10 +CH2O+CH3CO3=>HCO+CH3CO3H 1.990e+12 0.000 11669.93 +H2O2+CH3CO3=>HO2+CH3CO3H 2.410e+12 0.000 9935.95 +CH3CO3<=>CH3CO+O2 4.625e+19 -1.900 39559.99 +CH3CHO+CH3CO3=>CH3CO+CH3CO3H 3.010e+12 0.000 11929.97 +CH3CO3H=>CH3CO2+OH 5.010e+14 0.000 40150.10 +HOC2H4O2<=>C2H4OH+O2 3.900e+16 -1.000 30000.00 +HOC2H4O2=>OH+2CH2O 1.250e+10 0.000 18900.10 +CH3OH+O2<=>CH2OH+HO2 2.050e+13 0.000 44900.10 +CH3OH+HO2<=>CH2OH+H2O2 2.277e-05 5.060 10214.53 +CH3OH+HO2<=>CH3O+H2O2 3.337e-02 4.120 16235.66 +CH3OH+HCO<=>CH2OH+CH2O 9.635e+03 2.900 13109.94 +CH3O+CH3OH<=>CH3OH+CH2OH 3.000e+11 0.000 4059.99 +CH2OH+HCO<=>2CH2O 1.500e+13 0.000 0.00 +CH2OH+HO2<=>CH2O+H2O2 1.200e+13 0.000 0.00 +CH2OH+CH3O<=>CH3OH+CH2O 2.400e+13 0.000 0.00 +CH2OH+HCO<=>CH3OH+CO 1.000e+13 0.000 0.00 +2CH2OH<=>CH3OH+CH2O 3.000e+12 0.000 0.00 +CH3O+HCO<=>CH3OH+CO 9.000e+13 0.000 0.00 +CH3O+HO2<=>CH2O+H2O2 3.000e+11 0.000 0.00 +2CH3O<=>CH3OH+CH2O 6.000e+13 0.000 0.00 +C2H5OH+O<=>CH3CHOH+OH 1.880e+07 1.850 1824.09 +C2H5OH+O<=>C2H4OH+OH 9.410e+07 1.700 5458.89 +C2H5OH+O<=>C2H5O+OH 1.580e+07 2.000 4447.90 +C2H5OH(+M)<=>CH3+CH2OH(+M) 5.940e+23 -1.680 91163.00 +N2/1.26/ H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/ + LOW / 2.880e+85 -18.900 109900.10 / + TROE/ 0.5 200 890 4600 / +C2H5OH(+M)<=>C2H4+H2O(+M) 2.790e+13 0.090 66135.99 +H2O/5.00/ + LOW / 2.570e+83 -18.850 86450.05 / + TROE/ 0.7 350 800 3800 / +C2H5OH(+M)<=>CH3CHO+H2(+M) 7.240e+11 0.095 91006.93 +N2/1.26/ H2O/5.00/ + LOW / 4.460e+87 -19.420 115599.90 / + TROE/ 0.9 900 1100 3500 / +C2H5OH(+M)<=>C2H5+OH(+M) 1.250e+23 -1.540 96005.02 +H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/ + LOW / 3.250e+85 -18.810 114900.10 / + TROE/ 0.5 300 900 5000 / +C2H5OH+OH<=>C2H4OH+H2O 6.200e+03 2.680 -576.00 +C2H5OH+OH<=>C2H5O+H2O 2.810e+02 2.970 -580.07 +C2H5OH+OH<=>CH3CHOH+H2O 3.090e+10 0.500 -380.02 +C2H5OH+H<=>C2H4OH+H2 1.878e+03 3.200 7150.10 +C2H5OH+H<=>CH3CHOH+H2 1.794e+05 2.530 3419.93 +C2H5OH+H<=>C2H5O+H2 5.550e-23 10.600 -4458.89 +C2H5OH+CH3<=>C2H4OH+CH4 9.900e+02 3.300 12291.11 +C2H5OH+CH3<=>CH3CHOH+CH4 5.970e+01 3.370 7635.04 +C2H5OH+CH3<=>C2H5O+CH4 6.105e+00 3.570 7722.04 +C2H5OH+HO2<=>CH3CHOH+H2O2 8.200e+03 2.550 10750.00 +C2H5OH+HO2<=>C2H4OH+H2O2 1.230e+04 2.550 15750.00 +C2H5OH+HO2<=>C2H5O+H2O2 2.500e+12 0.000 24000.00 +CH3CHO+HO2<=>CH2CHO+H2O2 2.320e+11 0.400 14864.01 +CH3CHO+OH<=>CH2CHO+H2O 3.370e+11 0.000 -619.98 +CH3CHO+CH3<=>CH2CHO+CH4 2.450e+01 3.150 5727.06 +CH2CHO+HO2<=>CH3CHO+O2 3.000e+12 0.000 0.00 +CH2CHO+HO2<=>CH2O+HCO+OH 7.000e+12 0.000 0.00 +C2H5O+OH<=>CH3CHO+H2O 1.000e+13 0.000 0.00 +C2H5O+H<=>C2H4+H2O 3.000e+13 0.000 0.00 +C2H5O+H<=>CH3+CH2OH 3.000e+13 0.000 0.00 +C2H5O+CO<=>C2H5+CO2 4.680e+02 3.160 5380.02 +CH3CHOH+O<=>CH3CHO+OH 1.000e+14 0.000 0.00 +CH3CHOH+OH<=>CH3CHO+H2O 5.000e+12 0.000 0.00 +CH3CHOH+O2<=>CH3CHO+HO2 1.000e+13 0.000 5569.07 +CH3CHOH+H<=>C2H4+H2O 3.000e+13 0.000 0.00 +CH3CHOH+H<=>CH3+CH2OH 3.000e+13 0.000 0.00 +CH3CHOH+M<=>CH3CHO+H+M 5.000e+13 0.000 21876.91 + +CH3CHOH+HO2<=>CH3CHO+2OH 4.000e+13 0.000 0.00 +CYCCCCJO+H<=>THFXC4H8O 1.000e+14 0.000 0.00 +CYCCCJCO+H<=>THFXC4H8O 1.000e+14 0.000 0.00 +THFXC4H8O(+M)<=>C3H6+CH2O(+M) 2.480e+25 -2.290 85330.07 + + LOW / 7.100e+83 -18.720 96840.11 / + TROE/ 9.035e-06 505.7 1.414e+10 2471 / +THFXC4H8O(+M)<=>C2H4+CH3CHO(+M) 2.810e+22 -1.590 88407.98 + + LOW / 7.950e+78 -17.510 99510.04 / +! FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 + DUPLICATE +THFXC4H8O(+M)<=>C2H4+CH3CHO(+M) 5.530e+24 -2.230 89010.04 + + LOW / 6.632e+59 -12.130 84719.89 / + TROE/ 0.2438 744.1 5e+09 5e+09 / + DUPLICATE +THFXC4H8O+OH<=>CYCCCCJO+H2O 2.240e+11 0.500 -380.02 +THFXC4H8O+OH<=>CYCCCJCO+H2O 9.400e+07 1.610 -34.89 +THFXC4H8O+HO2<=>CYCCCCJO+H2O2 5.900e+04 2.600 13900.10 +THFXC4H8O+HO2<=>CYCCCJCO+H2O2 2.520e+02 3.370 13700.05 +THFXC4H8O+O2<=>CYCCCCJO+HO2 5.200e+13 0.000 45799.95 +THFXC4H8O+H<=>CYCCCCJO+H2 1.150e+06 2.490 2330.07 +THFXC4H8O+O<=>CYCCCCJO+OH 2.900e+05 2.470 875.96 +THFXC4H8O+CH3O2<=>CYCCCCJO+CH3O2H 1.450e+04 2.600 14400.10 +THFXC4H8O+CYCCCGO2GCO<=>CYCCCCJO+CYCCCGO2HGCO 1.450e+04 2.600 14400.10 +THFXC4H8O+CH3<=>CYCCCCJO+CH4 4.000e+01 3.370 7630.02 +THFXC4H8O+C2H5<=>CYCCCCJO+C2H6 1.000e+11 0.000 10400.10 +THFXC4H8O+C2H3<=>CYCCCCJO+C2H4 6.000e+11 0.000 5200.05 +THFXC4H8O+CH3O<=>CYCCCCJO+CH3OH 3.000e+11 0.000 4500.00 +THFXC4H8O+C2H5O<=>CYCCCCJO+C2H5OH 1.500e+11 0.000 4500.00 +THFXC4H8O+CYCCCJCO<=>CYCCCCJO+THFXC4H8O 1.000e+11 0.000 10400.10 +CYCCCCJO+CH2O<=>THFXC4H8O+HCO 2.250e+04 2.610 6700.05 +CYCCCCJO+CH3CHO<=>THFXC4H8O+CH3CO 1.120e+04 2.610 6700.05 +THFXC4H8O+O2<=>CYCCCJCO+HO2 4.000e+13 0.000 49799.95 +THFXC4H8O+H<=>CYCCCJCO+H2 2.600e+06 2.400 4469.89 +THFXC4H8O+O<=>CYCCCJCO+OH 9.540e+04 2.710 2109.94 +THFXC4H8O+CH3O2<=>CYCCCJCO+CH3O2H 2.040e+01 3.580 14799.95 +THFXC4H8O+CYCCCGO2GCO<=>CYCCCJCO+CYCCCGO2HGCO 2.040e+01 3.580 14799.95 +THFXC4H8O+CH3<=>CYCCCJCO+CH4 5.410e+04 2.260 7289.91 +THFXC4H8O+C2H5<=>CYCCCJCO+C2H6 1.000e+11 0.000 10400.10 +THFXC4H8O+C2H3<=>CYCCCJCO+C2H4 8.000e+11 0.000 16799.95 +THFXC4H8O+CH3O<=>CYCCCJCO+CH3OH 2.190e+11 0.000 5000.00 +CYCCCJCO+CH2O<=>THFXC4H8O+HCO 2.000e+03 2.610 6700.05 +CYCCCJCO+CH3CHO<=>THFXC4H8O+CH3CO 1.000e+03 2.610 6700.05 +CYCCCCJO+H<=>CYCCCDCO+H2 5.000e+13 0.000 0.00 +CYCCCCJO+OH<=>CYCCCDCO+H2O 1.000e+13 0.000 0.00 +CYCCCCJO+O<=>CYCCCDCO+OH 3.000e+13 0.000 0.00 +CYCCCCJO+CH3<=>CYCCCDCO+CH4 2.000e+12 0.000 0.00 +CYCCCCJO+CH3O<=>CYCCCDCO+CH3OH 8.000e+12 0.000 0.00 +CYCCCJCO+H<=>CYCCDCCO+H2 5.000e+13 0.000 0.00 +CYCCCJCO+OH<=>CYCCDCCO+H2O 1.000e+13 0.000 0.00 +CYCCCJCO+O<=>CYCCDCCO+OH 3.000e+13 0.000 0.00 +CYCCCJCO+CH3<=>CYCCDCCO+CH4 2.000e+12 0.000 0.00 +CYCCCJCO+CH3O<=>CYCCDCCO+CH3OH 8.000e+12 0.000 0.00 +C3H6CHOX1<=>CYCCCCJO 2.780e+11 0.000 18000.00 +C4H7O1X4<=>CYCCCJCO 1.830e+12 0.000 18299.95 +CYCCCCJO+O2<=>CYCCCDCO+HO2 4.000e+24 -3.900 7099.90 +CYCCCJCO+O2<=>CYCCCDCO+HO2 4.000e+24 -3.900 7099.90 +CYCCCJCO+O2<=>CYCCDCCO+HO2 4.000e+24 -3.900 7099.90 +CYCCCJCO<=>CYCCCCJO 5.500e+13 0.000 36400.10 +CYCCCDCO+H<=>CYCCJCDCO+H2 3.380e+05 2.360 206.98 +CYCCCDCO+OH<=>CYCCJCDCO+H2O 2.760e+04 2.640 -1919.93 +CYCCCDCO+HO2<=>CYCCJCDCO+H2O2 4.820e+03 2.550 10500.00 +CYCCCDCO+O<=>CYCCJCDCO+OH 9.590e+12 0.000 1969.89 +CYCCCDCO+CH3<=>CYCCJCDCO+CH4 3.690e+00 3.310 4000.00 +CYCCCDCO+CH3O<=>CYCCJCDCO+CH3OH 4.000e+01 2.900 8609.94 +CYCCDCCO+H<=>CYCCJCDCO+H2 3.380e+05 2.360 206.98 +CYCCDCCO+OH<=>CYCCJCDCO+H2O 2.760e+04 2.640 -1919.93 +CYCCDCCO+HO2<=>CYCCJCDCO+H2O2 4.820e+03 2.550 10500.00 +CYCCDCCO+O<=>CYCCJCDCO+OH 9.590e+12 0.000 1969.89 +CYCCDCCO+CH3<=>CYCCJCDCO+CH4 3.690e+00 3.310 4000.00 +CYCCDCCO+CH3O<=>CYCCJCDCO+CH3OH 4.000e+01 2.900 8609.94 +CYCCCDCO+H<=>CYCCCCJO 1.200e+13 0.000 3700.05 +CYCCDCCO+H<=>CYCCCJCO 1.200e+13 0.000 3700.05 +CYCCCDCO+OH<=>CYCCCGOHGCJO 2.300e+12 0.000 -1109.94 +CYCCDCCO+OH<=>CYCCCGOHGCJO 2.300e+12 0.000 -1109.94 +CYCCCGOHGCJO<=>C3H5O+CH2O 1.250e+10 0.790 26299.95 +CYCCCDCO+O<=>HCOHCO+C2H4 3.000e+12 0.000 0.00 +CYCCCDCO+O<=>C2H3CHO+CH2O 3.000e+12 0.000 0.00 +CYCCDCCO+O<=>C2H3CHO+CH2O 6.000e+12 0.000 0.00 +C2H3CHCHO<=>CYCCJCDCO 1.620e+12 0.000 18299.95 +CYCCJCDCO+H<=>CYCCCDCO 1.000e+14 0.000 0.00 +CYCCJCDCO+H<=>CYCCDCCO 1.000e+14 0.000 0.00 +CYCCCDCO<=>SXC3H5CHO 4.570e+14 0.000 63570.03 +CYCCCDCO<=>CYC3H5GCHOG 6.310e+14 0.000 56299.95 +CYC3H5GCHOG<=>SXC3H5CHO 4.070e+14 0.000 58880.02 +C3H6CHOX1<=>C2H4+CH2CHO 7.400e+11 0.000 21969.89 +C4H7O1X4<=>CH2O+AXC3H5 2.412e+16 -1.140 7549.95 + REV / 1.000e+11 0.000 11900.10 / +C2H3CHCHO+HO2=>C2H3CHO+HCO+OH 8.910e+12 0.000 0.00 +SXC3H5CHO+OH<=>SXC3H5CO+H2O 2.690e+10 0.760 -340.11 +SXC3H5+CO<=>SXC3H5CO 5.000e+12 0.000 8000.00 +SXC3H5CHO+HO2<=>SXC3H5CO+H2O2 1.000e+12 0.000 11919.93 +SXC3H5CHO+CH3<=>SXC3H5CO+CH4 3.980e+12 0.000 8700.05 +SXC3H5CHO+O<=>SXC3H5CO+OH 7.180e+12 0.000 1389.10 +SXC3H5CHO+O2<=>SXC3H5CO+HO2 4.000e+13 0.000 37599.90 +SXC3H5CHO+H<=>SXC3H5CO+H2 2.600e+12 0.000 2599.90 +C5H9OX5+H<=>MTHFX2 1.000e+14 0.000 0.00 +C5H9OX4+H<=>MTHFX2 1.000e+14 0.000 0.00 +C5H9OX3+H<=>MTHFX2 1.000e+14 0.000 0.00 +C5H9OX2+H<=>MTHFX2 1.000e+14 0.000 0.00 +C5H9OX1+H(+M)<=>MTHFX2(+M) 5.210e+17 -0.990 1579.83 +H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ + LOW / 1.990e+41 -7.080 6684.99 / + TROE/ 0.8422 125 2219 6882 / +MTHFX2<=>CYCCCCJO+CH3 4.214e+24 -2.329 88091.06 +MTHFX2(+M)<=>C4H8X1+CH2O(+M) 1.240e+25 -2.290 85330.07 + + LOW / 7.100e+83 -18.720 96840.11 / + TROE/ 9.035e-06 505.7 1.414e+10 2471 / +MTHFX2(+M)<=>C3H6+CH3CHO(+M) 1.240e+25 -2.290 85330.07 + + LOW / 7.100e+83 -18.720 96840.11 / + TROE/ 9.035e-06 505.7 1.414e+10 2471 / + DUPLICATE +MTHFX2(+M)<=>C3H6+CH3CHO(+M) 2.810e+22 -1.590 88407.98 + + LOW / 7.950e+78 -17.510 99510.04 / +! FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 + DUPLICATE +MTHFX2(+M)<=>C3H6+CH3CHO(+M) 5.530e+24 -2.230 89010.04 + + LOW / 6.632e+59 -12.130 84719.89 / + TROE/ 0.2438 744.1 5e+09 5e+09 / + DUPLICATE +MTHFX2(+M)<=>C2H4+CH3COCH3(+M) 2.810e+22 -1.590 88407.98 + + LOW / 7.950e+78 -17.510 99510.04 / +! FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 + DUPLICATE +MTHFX2(+M)<=>C2H4+CH3COCH3(+M) 5.530e+24 -2.230 89010.04 + + LOW / 6.632e+59 -12.130 84719.89 / + TROE/ 0.2438 744.1 5e+09 5e+09 / + DUPLICATE +MTHFX2+H<=>C5H9OX1+H2 1.070e+03 3.064 6.45 +MTHFX2+H<=>C5H9OX2+H2 1.960e+05 2.354 637.67 +MTHFX2+H<=>C5H9OX3+H2 1.690e+03 3.005 3.82 +MTHFX2+H<=>C5H9OX4+H2 1.690e+03 3.005 3.82 +MTHFX2+H<=>C5H9OX5+H2 5.800e+05 2.490 2330.07 +MTHFX2+OH<=>C5H9OX1+H2O 4.700e+07 1.610 -34.89 +MTHFX2+OH<=>C5H9OX2+H2O 4.700e+07 1.610 -34.89 +MTHFX2+OH<=>C5H9OX3+H2O 4.700e+07 1.610 -34.89 +MTHFX2+OH<=>C5H9OX4+H2O 4.700e+07 1.610 -34.89 +MTHFX2+OH<=>C5H9OX5+H2O 1.120e+11 0.500 -380.02 +MTHFX2+HO2<=>C5H9OX1+H2O2 2.520e+02 3.370 13700.05 +MTHFX2+HO2<=>C5H9OX2+H2O2 2.520e+02 3.370 13700.05 +MTHFX2+HO2<=>C5H9OX3+H2O2 2.520e+02 3.370 13700.05 +MTHFX2+HO2<=>C5H9OX4+H2O2 2.520e+02 3.370 13700.05 +MTHFX2+HO2<=>C5H9OX5+H2O2 5.900e+04 2.600 13900.10 +MTHFX2+CH3<=>C5H9OX1+CH4 4.870e+02 2.886 14934.99 +MTHFX2+CH3<=>C5H9OX2+CH4 1.220e+03 2.818 8721.08 +MTHFX2+CH3<=>C5H9OX3+CH4 5.400e+02 2.887 12413.00 +MTHFX2+CH3<=>C5H9OX4+CH4 2.710e+04 2.260 7289.91 +MTHFX2+CH3<=>C5H9OX5+CH4 2.000e+01 3.370 7630.02 +C5H9OX1<=>CJCCOCDC 5.000e+13 0.000 21772.94 +CJCCOCDC<=>C2H4+C2H3OCH2 5.000e+13 0.000 25358.03 +C5H9OX1<=>OJCCCCDC 5.000e+13 0.000 18354.92 +OJCCCCDC<=>CH2O+C4H71X4 5.000e+13 0.000 14028.92 +C5H9OX2<=>CJCOCGDCGC 7.410e+13 0.000 32337.00 +CJCOCGDCGC<=>C2H4+CH3COCH2 6.880e+11 0.000 14483.03 +C5H9OX2<=>CJCCCGDOGC 4.880e+13 0.000 21630.02 +CJCCCGDOGC<=>C2H4+CH3COCH2 2.760e+12 0.000 20674.00 +C5H9OX3<=>CJOCGCGCDC 3.900e+13 0.000 32337.00 +CJOCGCGCDC<=>CH2O+C4H71X3 3.790e+13 0.000 17471.08 +C5H9OX3<=>OJCCCDCC 2.220e+13 0.000 29587.95 +OJCCCDCC<=>CH2O+C4H72X1 1.290e+13 0.424 19048.04 +C5H9OX4<=>CDCCCGCGOJ 5.000e+13 0.000 30951.00 +CDCCCGCGOJ<=>AXC3H5+CH3CHO 5.000e+13 0.000 16490.92 +C5H9OX4<=>CDCCOCJC 5.000e+13 0.000 31619.98 +CDCCOCJC<=>AXC3H5+CH3CHO 5.000e+13 0.000 15510.99 +C5H9OX5<=>CDCOCGCJGC 5.000e+13 0.000 33268.88 +CDCOCGCJGC<=>C3H6+CH2CHO 5.000e+13 0.000 11042.07 +C5H9OX5<=>ODCCCCJC 5.000e+13 0.000 21820.98 +ODCCCCJC<=>C3H6+CH2CHO 5.000e+13 0.000 19788.96 +C2H4+C2H3<=>C4H72X1 2.000e+11 0.000 7799.95 +C4H72X1(+M)=>C4H6+H(+M) 4.700e+08 1.320 44697.66 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 4.600e-37 15.370 -603.01 / + TROE/ -51.87 258 28 50000 / +C4H72X1+H(+M)<=>C4H8X1(+M) 2.000e+14 0.000 0.00 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 1.330e+60 -12.000 5967.97 / + TROE/ 0.02 1097 1097 6860 / +C4H72X1+O2<=>C4H6+HO2 2.000e+12 0.000 5004.78 +C4H72X1+OH<=>C4H6+H2O 1.000e+13 0.000 0.00 +C4H72X1+CH3<=>C4H6+CH4 8.000e+12 0.000 0.00 +C4H72X1+AXC3H5<=>C3H6+C4H6 6.310e+12 0.000 0.00 +C4H72X1+O=>C2H3CHO+CH3 6.030e+13 0.000 0.00 +C2H3CHO+CH3=>C4H72X1+O 3.390e+15 -0.780 81599.90 +C4H72X1+HO2=>C4H7O+OH 9.640e+12 0.000 0.00 +C4H7O+OH=>C4H72X1+HO2 7.290e+15 -1.090 15500.00 +C4H72X1+CH3O2=>C4H7O+CH3O 9.640e+12 0.000 0.00 +C4H7O+CH3O=>C4H72X1+CH3O2 7.120e+17 -1.670 20299.95 +H+C4H72X1=>C4H6+H2 3.160e+13 0.000 0.00 +C4H6+H2=>H+C4H72X1 1.070e+13 0.000 56799.95 +C2H5+C4H72X1=>C4H6+C2H6 3.980e+12 0.000 0.00 +C4H6+C2H6=>C2H5+C4H72X1 3.210e+12 0.000 49799.95 +C2H4+C2H3<=>C4H71X3 2.000e+11 0.000 7799.95 +C4H71X3(+M)=>C4H6+H(+M) 4.700e+08 1.320 44697.66 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 4.600e-37 15.370 -603.01 / + TROE/ -51.87 258 28 50000 / +C4H71X3+H(+M)<=>C4H8X1(+M) 2.000e+14 0.000 0.00 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 1.330e+60 -12.000 5967.97 / + TROE/ 0.02 1097 1097 6860 / +C4H71X3+O2<=>C4H6+HO2 2.000e+12 0.000 5004.78 +C4H71X3+OH<=>C4H6+H2O 1.000e+13 0.000 0.00 +C4H71X3+CH3<=>C4H6+CH4 8.000e+12 0.000 0.00 +C4H71X3+AXC3H5<=>C3H6+C4H6 6.310e+12 0.000 0.00 +C4H71X3+O=>C2H3CHO+CH3 6.030e+13 0.000 0.00 +C2H3CHO+CH3=>C4H71X3+O 3.390e+15 -0.780 81599.90 +C4H71X3+HO2=>C4H7O+OH 9.640e+12 0.000 0.00 +C4H7O+OH=>C4H71X3+HO2 7.290e+15 -1.090 15500.00 +C4H71X3+CH3O2=>C4H7O+CH3O 9.640e+12 0.000 0.00 +C4H7O+CH3O=>C4H71X3+CH3O2 7.120e+17 -1.670 20299.95 +H+C4H71X3=>C4H6+H2 3.160e+13 0.000 0.00 +C4H6+H2=>H+C4H71X3 1.070e+13 0.000 56799.95 +C2H5+C4H71X3=>C4H6+C2H6 3.980e+12 0.000 0.00 +C4H6+C2H6=>C2H5+C4H71X3 3.210e+12 0.000 49799.95 +C2H3OCH2=>C2H3+CH2O 1.600e+13 0.000 25500.00 +C2H3+CH2O=>C2H3OCH2 2.600e+05 1.879 16700.05 +CH3COCH2=>C2H5+CO 1.016e+30 -5.758 25778.44 +CH3COCH2=>CH2CO+CH3 2.568e-26 9.636 -12096.08 +C5H9OX2<=>CYCCCDCGCGO+H 2.840e+14 0.000 37784.89 +C5H9OX3<=>CYCCCDCGCGO+H 3.370e+14 0.000 33582.93 +C5H9OX3<=>CYCCDCCGCGO+H 1.940e+14 0.000 37609.94 +C5H9OX4<=>CYCCDCCGCGO+H 1.940e+14 0.000 37609.94 +C5H9OX4<=>CYCDCCCGCGO+H 3.370e+14 0.000 33582.93 +CYCDCCCGCGO+H<=>C5H9OX5 1.200e+13 0.000 3700.05 +CYCCCDCO+CH3<=>C5H9OX3 1.760e+04 2.480 6130.02 +C5H9OX4<=>C5H9OX5 5.500e+13 0.000 36400.10 +C5H9OX3<=>C5H9OX2 5.500e+13 0.000 36400.10 +C5H9OX4<=>C5H9OX3 5.500e+13 0.000 36400.10 +C5H9OX2<=>C5H9OX1 5.500e+13 0.000 36400.10 +C5H9OX5+H<=>CYCDCCCGCGO+H2 5.000e+13 0.000 0.00 +C5H9OX5+OH<=>CYCDCCCGCGO+H2O 1.000e+13 0.000 0.00 +C5H9OX5+O<=>CYCDCCCGCGO+OH 3.000e+13 0.000 0.00 +C5H9OX5+CH3<=>CYCDCCCGCGO+CH4 2.000e+12 0.000 0.00 +C5H9OX5+CH3O<=>CYCDCCCGCGO+CH3OH 8.000e+12 0.000 0.00 +C5H9OX4+H<=>CYCCDCCGCGO+H2 5.000e+13 0.000 0.00 +C5H9OX4+OH<=>CYCCDCCGCGO+H2O 1.000e+13 0.000 0.00 +C5H9OX4+O<=>CYCCDCCGCGO+OH 3.000e+13 0.000 0.00 +C5H9OX4+CH3<=>CYCCDCCGCGO+CH4 2.000e+12 0.000 0.00 +C5H9OX4+CH3O<=>CYCCDCCGCGO+CH3OH 8.000e+12 0.000 0.00 +C5H9OX3+H<=>CYCCDCCGCGO+H2 5.000e+13 0.000 0.00 +C5H9OX3+OH<=>CYCCDCCGCGO+H2O 1.000e+13 0.000 0.00 +C5H9OX3+O<=>CYCCDCCGCGO+OH 3.000e+13 0.000 0.00 +C5H9OX3+CH3<=>CYCCDCCGCGO+CH4 2.000e+12 0.000 0.00 +C5H9OX3+CH3O<=>CYCCDCCGCGO+CH3OH 8.000e+12 0.000 0.00 +C5H9OX2+H<=>CYCCCDCGCGO+H2 5.000e+13 0.000 0.00 +C5H9OX2+OH<=>CYCCCDCGCGO+H2O 1.000e+13 0.000 0.00 +C5H9OX2+O<=>CYCCCDCGCGO+OH 3.000e+13 0.000 0.00 +C5H9OX2+CH3<=>CYCCCDCGCGO+CH4 2.000e+12 0.000 0.00 +C5H9OX2+CH3O<=>CYCCCDCGCGO+CH3OH 8.000e+12 0.000 0.00 +C5H9OX5+O2<=>CYCDCCCGCGO+HO2 4.000e+24 -3.900 7099.90 +C5H9OX4+O2<=>CYCDCCCGCGO+HO2 4.000e+24 -3.900 7099.90 +C5H9OX4+O2<=>CYCCDCCGCGO+HO2 4.000e+24 -3.900 7099.90 +C5H9OX3+O2<=>CYCCDCCGCGO+HO2 4.000e+24 -3.900 7099.90 +C5H9OX3+O2<=>CYCCCDCGCGO+HO2 4.000e+24 -3.900 7099.90 +C5H9OX2+O2<=>CYCCCDCGCGO+HO2 4.000e+24 -3.900 7099.90 +CYCDCCCGCGO+H<=>CYCDCCJCGCGO+H2 3.380e+05 2.360 206.98 +CYCDCCCGCGO+OH<=>CYCDCCJCGCGO+H2O 2.760e+04 2.640 -1919.93 +CYCDCCCGCGO+HO2<=>CYCDCCJCGCGO+H2O2 4.820e+03 2.550 10500.00 +CYCDCCCGCGO+O<=>CYCDCCJCGCGO+OH 9.590e+12 0.000 1969.89 +CYCDCCCGCGO+CH3<=>CYCDCCJCGCGO+CH4 3.690e+00 3.310 4000.00 +CYCDCCCGCGO+CH3O<=>CYCDCCJCGCGO+CH3OH 4.000e+01 2.900 8609.94 +CYCCDCCGCGO+H<=>CYCDCCJCGCGO+H2 3.380e+05 2.360 206.98 +CYCCDCCGCGO+OH<=>CYCDCCJCGCGO+H2O 2.760e+04 2.640 -1919.93 +CYCCDCCGCGO+HO2<=>CYCDCCJCGCGO+H2O2 4.820e+03 2.550 10500.00 +CYCCDCCGCGO+O<=>CYCDCCJCGCGO+OH 9.590e+12 0.000 1969.89 +CYCCDCCGCGO+CH3<=>CYCDCCJCGCGO+CH4 3.690e+00 3.310 4000.00 +CYCCDCCGCGO+CH3O<=>CYCDCCJCGCGO+CH3OH 4.000e+01 2.900 8609.94 +CYCCCDCGCGO+H<=>CYCDCCJCGCGO+H2 3.380e+05 2.360 206.98 +CYCCCDCGCGO+OH<=>CYCDCCJCGCGO+H2O 2.760e+04 2.640 -1919.93 +CYCCCDCGCGO+HO2<=>CYCDCCJCGCGO+H2O2 4.820e+03 2.550 10500.00 +CYCCCDCGCGO+O<=>CYCDCCJCGCGO+OH 9.590e+12 0.000 1969.89 +CYCCCDCGCGO+CH3<=>CYCDCCJCGCGO+CH4 3.690e+00 3.310 4000.00 +CYCCCDCGCGO+CH3O<=>CYCDCCJCGCGO+CH3OH 4.000e+01 2.900 8609.94 +CYCDCCCGCGO+OH<=>CYCJCGOHGCCGCGO 2.300e+12 0.000 -1109.94 +CYCCDCCGCGO+OH<=>CYCJCGOHGCCGCGO 2.300e+12 0.000 -1109.94 +CYCCCDCGCGO+OH<=>CYCJCGOHGCCGCGO 2.300e+12 0.000 -1109.94 +CYCJCGOHGCCGCGO=>C3H6+HCOHCO+H 1.250e+10 0.790 26299.95 +CYCDCCCGCGO+O<=>HCOHCO+C3H6 3.000e+12 0.000 0.00 +CYCDCCCGCGO+O<=>C2H3CHO+CH3CHO 3.000e+12 0.000 0.00 +CYCCDCCGCGO+O<=>C2H3CHO+CH3CHO 6.000e+12 0.000 0.00 +CYCCCDCGCGO+O<=>C2H3CHO+CH3CHO 6.000e+12 0.000 0.00 +C3H5CHCHO<=>CYCDCCJCGCGO 1.620e+12 0.000 18299.95 +C3H5CHCHO+O2<=>SXC3H5CHO+OCHO 1.200e+36 -7.250 33599.90 +C3H5CHCHO<=>C4H71X3+CO 1.000e+14 0.000 25000.00 +CYCDCCJCGCGO+H<=>CYCDCCCGCGO 1.000e+14 0.000 0.00 +CYCDCCJCGCGO+H<=>CYCCDCCGCGO 1.000e+14 0.000 0.00 +CYCDCCJCGCGO+H<=>CYCCCDCGCGO 1.000e+14 0.000 0.00 +HCOHCO(+M)<=>CH2O+CO(+M) 4.270e+12 0.000 50599.90 + + LOW / 8.910e+16 0.000 49200.05 / +! FCCHECK/ 0 0 0 0 1 0 + TROE/ 1 1.00 10000000.00 10000000.00 / +C4H7O<=>CH3CHO+C2H3 7.940e+14 0.000 19000.00 +C4H7O<=>C2H3CHO+CH3 7.940e+14 0.000 19000.00 +C2H4+C2H3<=>C4H71X4 2.000e+11 0.000 7799.95 +C4H71X4(+M)=>C4H6+H(+M) 4.700e+08 1.320 44697.66 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 4.600e-37 15.370 -603.01 / + TROE/ -51.87 258 28 50000 / +C4H71X4+O2<=>C4H6+HO2 2.000e+12 0.000 5004.78 +C4H71X4+OH<=>C4H6+H2O 1.000e+13 0.000 0.00 +C4H71X4+CH3<=>C4H6+CH4 8.000e+12 0.000 0.00 +C4H71X4+AXC3H5<=>C3H6+C4H6 6.310e+12 0.000 0.00 +CH3COCH3(+M)<=>CH3CO+CH3(+M) 7.108e+21 -1.570 84679.97 + + LOW / 7.013e+89 -20.380 107200.05 / + TROE/ 0.863 1e+10 416.4 3.29e+09 / +CH3COCH3+OH<=>CH3COCH2+H2O 1.250e+05 2.483 445.03 +CH3COCH3+H<=>CH3COCH2+H2 9.800e+05 2.430 5159.89 +CH3COCH3+O<=>CH3COCH2+OH 5.130e+11 0.211 4890.06 +CH3COCH3+CH3<=>CH3COCH2+CH4 3.960e+11 0.000 9783.94 +CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340e+11 0.000 6460.09 +CH3COCH3+O2<=>CH3COCH2+HO2 6.030e+13 0.000 48500.00 +CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700e+13 0.000 20460.09 +CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700e+13 0.000 20460.09 +C7H14X1+H<=>C7H131X3+H2 3.376e+05 2.360 206.98 + REV / 4.393e+06 2.100 20619.98 / +C7H14X1+OH<=>C7H131X3+H2O 2.764e+04 2.640 -1918.98 + REV / 1.557e+06 2.380 33650.10 / +C7H14X1+CH3<=>C7H131X3+CH4 3.690e+00 3.310 4001.91 + REV / 1.254e+03 3.050 24890.06 / +C7H14X1+HO2<=>C7H131X3+H2O2 4.820e+03 2.550 10530.11 + REV / 1.612e+06 1.960 14630.02 / +C7H14X1+CH3O2<=>C7H131X3+CH3O2H 4.820e+03 2.550 10530.11 + REV / 3.357e+06 1.790 11609.94 / +C7H14X1+CH3O<=>C7H131X3+CH3OH 4.000e+01 2.900 8608.99 + REV / 2.510e+02 2.660 27289.91 / +C7H14X1<=>PXC4H9+AXC3H5 3.170e+21 -1.620 75330.07 + REV / 1.000e+13 0.000 0.00 / +C7H131X3<=>C4H6+NXC3H7 1.105e+19 -1.530 40700.05 +C7H133X1<=>C2H4+C5H91X1 1.007e+17 -1.320 43989.96 + REV / 1.000e+11 0.000 8299.95 / +C5H91X1<=>C2H2+NXC3H7 2.755e+15 -0.670 30799.95 + REV / 2.000e+11 0.000 7799.95 / +C6H12X1<=>NXC3H7+AXC3H5 1.000e+16 0.000 71000.00 + REV / 1.000e+13 0.000 0.00 / +C5H10X1<=>C2H5+AXC3H5 9.864e+21 -2.086 75059.99 + REV / 4.000e+12 0.000 -596.08 / +C5H10X1+H<=>C5H91X3+H2 3.376e+05 2.360 206.98 +C5H10X1+O<=>C5H91X3+OH 6.600e+05 2.430 1210.09 + REV / 2.658e+05 2.600 19229.92 / +C5H10X1+OH<=>C5H91X3+H2O 2.764e+04 2.640 -1918.98 + REV / 1.097e+05 2.810 33349.90 / +C5H10X1+CH3<=>C5H91X3+CH4 3.690e+00 3.310 4001.91 + REV / 8.840e+01 3.480 24590.11 / +C5H10X1+O2<=>C5H91X3+HO2 2.200e+12 0.000 37219.89 + REV / 3.665e+10 0.490 -152.01 / +C5H10X1+HO2<=>C5H91X3+H2O2 4.820e+03 2.550 10530.11 + REV / 1.136e+05 2.390 14330.07 / +C5H10X1+CH3O2<=>C5H91X3+CH3O2H 4.820e+03 2.550 10530.11 + REV / 2.366e+05 2.210 11309.99 / +C5H10X1+CH3O<=>C5H91X3+CH3OH 4.000e+01 2.900 8608.99 + REV / 1.769e+01 3.090 26989.96 / +C5H91X3<=>C4H6+CH3 7.554e+14 -0.520 38520.08 + REV / 1.000e+11 0.000 7799.95 / +C2H3OH+O2<=>CH2CHO+HO2 5.310e+11 0.210 39830.07 +C2H3OH+O<=>CH2CHO+OH 1.875e+06 1.900 -859.94 +C2H3OH+OH<=>CH2CHO+H2O 3.330e+09 1.100 540.39 +C2H3OH+CH3<=>CH2CHO+CH4 2.030e-08 5.900 1052.10 +C2H3OH+CH3O2<=>CH2CHO+CH3O2H 3.400e+03 2.500 8922.08 +C2H3OH+H<=>CH2CHO+H2 1.480e+03 3.077 7219.89 +C2H3OH+H<=>C2H4OH 3.010e+08 1.577 3669.93 +C2H3OH+HO2<=>CH3CHO+HO2 1.490e+05 1.670 6809.99 +C2H3OH<=>CH3CHO 4.420e+42 -9.090 67069.31 +CH2CCH2OH+H2O2<=>C3H5OH+HO2 3.010e+09 0.000 2582.93 +C3H5OH+OH<=>CH2CCH2OH+H2O 5.060e+12 0.000 5960.09 +C3H5OH+H<=>CH2CCH2OH+H2 3.900e+05 2.500 5820.98 +C3H5OH+O2<=>CH2CCH2OH+HO2 4.000e+13 0.000 60690.01 +C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400e+11 0.000 8030.11 +CH2CCH2OH+CH3<=>IXC4H7OH 3.000e+13 0.000 0.00 +CH2CCH2OH+H<=>C3H5OH 1.000e+14 0.000 0.00 +CH2CCH2OH+O2=>CH2OH+CO+CH2O 4.335e+12 0.000 0.00 +CH2CCH2OH<=>C2H2+CH2OH 2.163e+40 -8.310 45109.94 +AXC3H4+OH<=>CH2CCH2OH 8.500e+12 0.000 2000.00 +NXC4H9CHO+O2<=>NXC4H9CO+HO2 1.200e+05 2.500 37559.99 +NXC4H9CHO+OH<=>NXC4H9CO+H2O 2.000e+06 1.800 -1299.95 +NXC4H9CHO+H<=>NXC4H9CO+H2 4.140e+09 1.120 2320.03 +NXC4H9CHO+O<=>NXC4H9CO+OH 5.940e+12 0.000 1868.07 +NXC4H9CHO+HO2<=>NXC4H9CO+H2O2 4.090e+04 2.500 10200.05 +NXC4H9CHO+CH3<=>NXC4H9CO+CH4 8.900e-04 4.620 3210.09 +NXC4H9CHO+CH3O<=>NXC4H9CO+CH3OH 1.000e+12 0.000 3299.95 +NXC4H9CHO+CH3O2<=>NXC4H9CO+CH3O2H 4.090e+04 2.500 10200.05 +NXC4H9CO<=>PXC4H9+CO 1.000e+11 0.000 9599.90 +AXC3H5CHO<=>AXC3H5+HCO 1.813e+19 -1.080 68479.92 + REV / 1.000e+13 0.000 0.00 / +AXC3H5CHO+OH<=>AXC3H5CO+H2O 2.690e+10 0.760 -340.11 + REV / 1.741e+10 0.760 31200.05 / +AXC3H5CHO+OH<=>C2H3CHCHO+H2O 3.120e+06 2.000 -298.04 + REV / 1.246e+08 1.790 34929.97 / +AXC3H5CHO+HO2<=>AXC3H5CO+H2O2 3.000e+12 0.000 11919.93 + REV / 1.152e+13 -0.330 11989.96 / +AXC3H5CHO+HO2<=>C2H3CHCHO+H2O2 9.630e+03 2.600 13909.89 + REV / 2.283e+06 2.060 17669.93 / +AXC3H5CHO+CH3O2<=>AXC3H5CO+CH3O2H 1.000e+12 0.000 11919.93 + REV / 1.579e+13 -0.510 11270.08 / +AXC3H5CHO+CH3O2<=>C2H3CHCHO+CH3O2H 1.990e+12 0.000 17049.95 + REV / 1.939e+15 -0.720 20090.11 / +AXC3H5CO<=>AXC3H5+CO 6.199e+15 -1.090 -330.07 + REV / 1.500e+11 0.000 4809.99 / +NXC4H9COCH3+OH<=>NXC4H9COCH2+H2O 5.100e+11 0.000 1191.92 + REV / 6.786e+13 -0.700 27679.97 / +NXC4H9COCH3+HO2<=>NXC4H9COCH2+H2O2 2.380e+04 2.550 14690.01 + REV / 1.880e+07 1.520 9712.00 / +NXC4H9COCH3+CH3O2<=>NXC4H9COCH2+CH3O2H 3.010e+12 0.000 17580.07 + REV / 9.770e+15 -1.210 11880.02 / +NXC4H9COCH2<=>PXC4H9+CH2CO 1.554e+18 -1.410 43140.06 + REV / 1.000e+11 0.000 11599.90 / +NXC3H7CHO+O2<=>NXC3H7CO+HO2 1.200e+05 2.500 37559.99 +NXC3H7CHO+OH<=>NXC3H7CO+H2O 2.000e+06 1.800 -1299.95 +NXC3H7CHO+H<=>NXC3H7CO+H2 4.140e+09 1.120 2320.03 +NXC3H7CHO+O<=>NXC3H7CO+OH 5.940e+12 0.000 1868.07 +NXC3H7CHO+HO2<=>NXC3H7CO+H2O2 4.090e+04 2.500 10200.05 +NXC3H7CHO+CH3<=>NXC3H7CO+CH4 2.890e-03 4.620 3210.09 +NXC3H7CHO+CH3O<=>NXC3H7CO+CH3OH 1.000e+12 0.000 3299.95 +NXC3H7CHO+CH3O2<=>NXC3H7CO+CH3O2H 4.090e+04 2.500 10200.05 +NXC3H7CO<=>NXC3H7+CO 1.000e+11 0.000 9599.90 +C2H5+HCO<=>C2H5CHO 1.810e+13 0.000 0.00 +C2H5CHO+H<=>C2H5CO+H2 4.000e+13 0.000 4200.05 +C2H5CHO+O<=>C2H5CO+OH 5.000e+12 0.000 1789.91 +C2H5CHO+OH<=>C2H5CO+H2O 2.690e+10 0.760 -340.11 +C2H5CHO+CH3<=>C2H5CO+CH4 2.608e+06 1.780 5911.09 +C2H5CHO+HO2<=>C2H5CO+H2O2 2.800e+12 0.000 13599.90 +C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000e+12 0.000 3299.95 +C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010e+12 0.000 11919.93 +C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000e+12 0.000 8000.00 +C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026e+11 0.000 3299.95 +C2H5CHO+O2<=>C2H5CO+HO2 1.005e+13 0.000 40700.05 +C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700e+12 0.000 8440.01 +C2H5+CO<=>C2H5CO 1.510e+11 0.000 4809.99 +C4H7CHO1X4+OH<=>C4H7CO1X4+H2O 3.370e+12 0.000 -615.92 + REV / 2.398e+12 -0.020 30940.01 / +C4H7CHO1X4+HO2<=>C4H7CO1X4+H2O2 1.000e+12 0.000 11919.93 + REV / 4.225e+12 -0.350 12010.04 / +C4H7CHO1X4+CH3O2<=>C4H7CO1X4+CH3O2H 2.800e+12 0.000 13599.90 + REV / 4.861e+13 -0.520 12969.89 / +C4H7CO1X4<=>C4H71X4+CO 7.372e+18 -1.760 15229.92 + REV / 1.500e+11 0.000 4809.99 / +CH3CO(+M)<=>CH3+CO(+M) 1.070e+12 0.630 16900.10 + + LOW / 5.650e+18 -0.970 14599.90 / + TROE/ 0.629 8.73e+09 5.52 7.6e+07 / + DUPLICATE +CH3CO+H<=>CH2CO+H2 2.000e+13 0.000 0.00 +CH3CO+O<=>CH2CO+OH 2.000e+13 0.000 0.00 +CH3CO+CH3<=>CH2CO+CH4 5.000e+13 0.000 0.00 +C2H3+CO<=>C2H3CO 1.510e+11 0.000 4809.99 +PXC4H9<=>SXC4H9 3.560e+10 0.880 37299.95 + DUPLICATE +PXC4H9<=>SXC4H9 3.800e+10 0.670 36599.90 + DUPLICATE +C2H5+C2H4<=>PXC4H9 1.320e+04 2.480 6130.02 +C3H6+CH3<=>SXC4H9 1.760e+04 2.480 6130.02 +C4H8X1+H<=>PXC4H9 2.500e+11 0.510 2619.98 +C4H8X1+H<=>SXC4H9 4.240e+11 0.510 1229.92 +PXC4H9+O2<=>C4H8X1+HO2 8.370e-01 3.590 11960.09 +SXC4H9+O2<=>C4H8X1+HO2 5.350e-01 3.710 9321.94 +C2H3+C2H5<=>C4H8X1 9.000e+12 0.000 0.00 +AXC3H5+CH3(+M)<=>C4H8X1(+M) 1.000e+14 -0.320 -262.19 +H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 3.910e+60 -12.810 6250.00 / + TROE/ 0.104 1606 60000 6118 / +H+C4H71X3<=>C4H8X1 5.000e+13 0.000 0.00 +PXC4H9+O2<=>PXC4H9O2 4.520e+12 0.000 0.00 +SXC4H9+O2<=>SXC4H9O2 7.540e+12 0.000 0.00 +PXC4H9O2<=>C4H8OOH1X2 2.000e+11 0.000 31849.90 +PXC4H9O2<=>C4H8OOH1X3 2.500e+10 0.000 20849.90 +PXC4H9O2<=>C4H8OOH1X4 4.688e+09 0.000 22349.90 +SXC4H9O2<=>C4H8OOH2X1 3.000e+11 0.000 34500.00 +SXC4H9O2<=>C4H8OOH2X3 2.000e+11 0.000 31849.90 +SXC4H9O2<=>C4H8OOH2X4 3.750e+10 0.000 24400.10 +PXC4H9O2<=>C4H8X1+HO2 4.308e+36 -7.500 39510.04 +SXC4H9O2<=>C4H8X1+HO2 5.980e+42 -9.430 41530.11 +SXC4H9O2<=>C4H8X2+HO2 4.308e+36 -7.500 39510.04 +C4H8X1+HO2<=>C4H8OOH1X2 1.000e+11 0.000 11000.00 +C4H8X1+HO2<=>C4H8OOH2X1 1.000e+11 0.000 11750.00 +C4H8X2+HO2<=>C4H8OOH2X3 1.000e+11 0.000 11750.00 +C4H8OOH1X2<=>C4H8O1X2+OH 1.380e+12 0.000 15900.10 +C4H8OOH1X3<=>C4H8O1X3+OH 2.040e+11 0.000 19500.00 +C4H8OOH1X4<=>C4H8O1X4+OH 5.130e+10 0.000 14799.95 +C4H8OOH2X1<=>C4H8O1X2+OH 3.980e+12 0.000 17000.00 +C4H8OOH2X3<=>C4H8O2X3+OH 1.380e+12 0.000 15900.10 +C4H8OOH2X4<=>C4H8O1X3+OH 4.470e+11 0.000 21900.10 +C4H8OOH1X1<=>NXC3H7CHO+OH 9.000e+14 0.000 1500.00 +C4H8OOH2X2<=>C2H5COCH3+OH 9.000e+14 0.000 1500.00 +C4H8OOH1X3=>OH+CH2O+C3H6 6.635e+13 -0.160 29900.10 +C4H8OOH2X4=>OH+CH3CHO+C2H4 1.945e+18 -1.630 26789.91 +C4H8OOH1X2+O2<=>C4H8OOH1X2O2 7.540e+12 0.000 0.00 +C4H8OOH1X3+O2<=>C4H8OOH1X3O2 7.540e+12 0.000 0.00 +C4H8OOH1X4+O2<=>C4H8OOH1X4O2 4.520e+12 0.000 0.00 +C4H8OOH2X1+O2<=>C4H8OOH2X1O2 4.520e+12 0.000 0.00 +C4H8OOH2X3+O2<=>C4H8OOH2X3O2 7.540e+12 0.000 0.00 +C4H8OOH2X4+O2<=>C4H8OOH2X4O2 4.520e+12 0.000 0.00 +C4H8OOH1X2O2<=>NC4KET12+OH 2.000e+11 0.000 31500.00 +C4H8OOH1X3O2<=>NC4KET13+OH 2.500e+10 0.000 21400.10 +C4H8OOH1X4O2<=>NC4KET14+OH 3.125e+09 0.000 19349.90 +C4H8OOH2X1O2<=>NC4KET21+OH 1.000e+11 0.000 28849.90 +C4H8OOH2X3O2<=>NC4KET23+OH 1.000e+11 0.000 28849.90 +C4H8OOH2X4O2<=>NC4KET24+OH 1.250e+10 0.000 17849.90 +NC4KET12=>C2H5CHO+HCO+OH 1.050e+16 0.000 41599.90 +NC4KET13=>CH3CHO+CH2CHO+OH 1.050e+16 0.000 41599.90 +NC4KET14=>CH2CH2CHO+CH2O+OH 1.500e+16 0.000 41599.90 +NC4KET21=>CH2O+C2H5CO+OH 1.500e+16 0.000 41599.90 +NC4KET23=>CH3CHO+CH3CO+OH 1.050e+16 0.000 41599.90 +NC4KET24=>CH2O+CH3COCH2+OH 1.500e+16 0.000 41599.90 +BTHFX2<=>CYCCCCJO+PXC4H9 4.214e+24 -2.329 88091.06 +BTHFX2(+M)<=>C7H14X1+CH2O(+M) 1.240e+25 -2.290 85330.07 + + LOW / 7.100e+83 -18.720 96840.11 / + TROE/ 9.035e-06 505.7 1.414e+10 2471 / +BTHFX2(+M)<=>C3H6+NXC4H9CHO(+M) 1.240e+25 -2.290 85330.07 + + LOW / 7.100e+83 -18.720 96840.11 / + TROE/ 9.035e-06 505.7 1.414e+10 2471 / + DUPLICATE +BTHFX2(+M)<=>C3H6+NXC4H9CHO(+M) 2.810e+22 -1.590 88407.98 + + LOW / 7.950e+78 -17.510 99510.04 / +! FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 + DUPLICATE +BTHFX2(+M)<=>C3H6+NXC4H9CHO(+M) 5.530e+24 -2.230 89010.04 + + LOW / 6.632e+59 -12.130 84719.89 / + TROE/ 0.2438 744.1 5e+09 5e+09 / + DUPLICATE +BTHFX2(+M)<=>C2H4+NXC4H9COCH3(+M) 2.810e+22 -1.590 88407.98 + + LOW / 7.950e+78 -17.510 99510.04 / +! FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 + DUPLICATE +BTHFX2(+M)<=>C2H4+NXC4H9COCH3(+M) 5.530e+24 -2.230 89010.04 + + LOW / 6.632e+59 -12.130 84719.89 / + TROE/ 0.2438 744.1 5e+09 5e+09 / + DUPLICATE +BTHFRX2+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX3+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX4+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX5+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX6+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX7+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX8+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFRX9+H<=>BTHFX2 4.048e+13 0.000 0.00 +BTHFX2+H<=>BTHFRX2+H2 1.960e+05 2.354 637.67 +BTHFX2+H<=>BTHFRX3+H2 1.690e+03 3.005 3.82 +BTHFX2+H<=>BTHFRX4+H2 1.690e+03 3.005 3.82 +BTHFX2+H<=>BTHFRX5+H2 5.800e+06 2.015 3303.78 +BTHFX2+H<=>BTHFRX6+H2 3.269e+05 2.400 6471.08 +BTHFX2+H<=>BTHFRX7+H2 3.269e+05 2.400 4471.08 +BTHFX2+H<=>BTHFRX8+H2 3.269e+05 2.400 4471.08 +BTHFX2+H<=>BTHFRX9+H2 8.765e+05 2.540 6755.98 +BTHFX2+CH3<=>BTHFRX2+CH4 1.220e+03 2.818 8721.08 +BTHFX2+CH3<=>BTHFRX3+CH4 5.400e+02 2.887 12413.00 +BTHFX2+CH3<=>BTHFRX4+CH4 5.400e+02 2.887 12413.00 +BTHFX2+CH3<=>BTHFRX5+CH4 4.185e-04 4.600 4213.91 +BTHFX2+CH3<=>BTHFRX6+CH4 7.435e-01 3.460 7481.12 +BTHFX2+CH3<=>BTHFRX7+CH4 7.435e-01 3.460 5481.12 +BTHFX2+CH3<=>BTHFRX8+CH4 7.435e-01 3.460 5481.12 +BTHFX2+CH3<=>BTHFRX9+CH4 4.530e-01 3.650 7153.92 +BTHFX2+OH<=>BTHFRX2+H2O 1.200e+06 2.000 -2630.02 +BTHFX2+OH<=>BTHFRX3+H2O 2.400e+06 2.000 -434.99 +BTHFX2+OH<=>BTHFRX4+H2O 2.400e+06 2.000 -434.99 +BTHFX2+OH<=>BTHFRX5+H2O 2.400e+06 2.000 -1630.02 +BTHFX2+OH<=>BTHFRX6+H2O 1.289e+09 1.070 1592.64 +BTHFX2+OH<=>BTHFRX7+H2O 7.900e+06 1.811 -1015.49 +BTHFX2+OH<=>BTHFRX8+H2O 5.560e+09 0.935 504.54 +BTHFX2+OH<=>BTHFRX9+H2O 1.926e+07 1.813 868.31 +BTHFX2+HO2<=>BTHFRX2+H2O2 1.400e+04 2.690 15347.99 +BTHFX2+HO2<=>BTHFRX3+H2O2 2.800e+04 2.690 17982.07 +BTHFX2+HO2<=>BTHFRX4+H2O2 2.800e+04 2.690 17982.07 +BTHFX2+HO2<=>BTHFRX5+H2O2 2.800e+04 2.690 16347.99 +BTHFX2+HO2<=>BTHFRX6+H2O2 1.257e+02 3.370 15656.79 +BTHFX2+HO2<=>BTHFRX7+H2O2 1.257e+02 3.370 13719.89 +BTHFX2+HO2<=>BTHFRX8+H2O2 1.257e+02 3.370 13719.89 +BTHFX2+HO2<=>BTHFRX9+H2O2 1.988e+01 3.590 17159.89 +BTHFX2+O<=>BTHFRX2+OH 1.700e+08 1.500 385.04 +BTHFX2+O<=>BTHFRX3+OH 3.400e+08 1.500 3677.58 +BTHFX2+O<=>BTHFRX4+OH 3.400e+08 1.500 3677.58 +BTHFX2+O<=>BTHFRX5+OH 3.400e+08 1.500 1385.04 +BTHFX2+O<=>BTHFRX6+OH 5.500e+05 2.450 4830.07 +BTHFX2+O<=>BTHFRX7+OH 5.500e+05 2.450 2830.07 +BTHFX2+O<=>BTHFRX8+OH 5.500e+05 2.450 2830.07 +BTHFX2+O<=>BTHFRX9+OH 9.800e+05 2.430 4750.00 +BTHFX2+CH3O<=>BTHFRX2+CH3OH 1.450e+11 0.000 4500.00 +BTHFX2+CH3O<=>BTHFRX3+CH3OH 2.900e+11 0.000 4500.00 +BTHFX2+CH3O<=>BTHFRX4+CH3OH 2.900e+11 0.000 4500.00 +BTHFX2+CH3O<=>BTHFRX5+CH3OH 2.900e+11 0.000 5500.00 +BTHFX2+CH3O<=>BTHFRX6+CH3OH 1.450e+11 0.000 6570.98 +BTHFX2+CH3O<=>BTHFRX7+CH3OH 1.450e+11 0.000 4570.98 +BTHFX2+CH3O<=>BTHFRX8+CH3OH 1.450e+11 0.000 4570.98 +BTHFX2+CH3O<=>BTHFRX9+CH3OH 2.170e+11 0.000 6457.93 +BTHFX2+O2<=>BTHFRX2+HO2 1.000e+13 0.000 46247.37 +BTHFX2+O2<=>BTHFRX3+HO2 2.000e+13 0.000 52947.42 +BTHFX2+O2<=>BTHFRX4+HO2 2.000e+13 0.000 52947.42 +BTHFX2+O2<=>BTHFRX5+HO2 2.000e+13 0.000 47247.37 +BTHFX2+O2<=>BTHFRX6+HO2 2.676e+13 0.000 51640.06 +BTHFX2+O2<=>BTHFRX7+HO2 2.676e+13 0.000 49640.06 +BTHFX2+O2<=>BTHFRX8+HO2 2.676e+13 0.000 49640.06 +BTHFX2+O2<=>BTHFRX9+HO2 1.783e+13 0.000 52289.91 +BTHFX2+CH3O2<=>BTHFRX2+CH3O2H 1.500e+12 0.000 17500.00 +BTHFX2+CH3O2<=>BTHFRX3+CH3O2H 3.000e+12 0.000 17500.00 +BTHFX2+CH3O2<=>BTHFRX4+CH3O2H 3.000e+12 0.000 17500.00 +BTHFX2+CH3O2<=>BTHFRX5+CH3O2H 3.000e+12 0.000 18500.00 +BTHFX2+CH3O2<=>BTHFRX6+CH3O2H 4.886e+00 3.580 16809.99 +BTHFX2+CH3O2<=>BTHFRX7+CH3O2H 4.886e+00 3.580 14809.99 +BTHFX2+CH3O2<=>BTHFRX8+CH3O2H 4.886e+00 3.580 14809.99 +BTHFX2+CH3O2<=>BTHFRX9+CH3O2H 6.930e-01 3.970 18280.11 +BTHFX2+C2H5<=>BTHFRX2+C2H6 1.000e+11 0.000 11000.00 +BTHFX2+C2H5<=>BTHFRX3+C2H6 2.000e+11 0.000 11000.00 +BTHFX2+C2H5<=>BTHFRX4+C2H6 2.000e+11 0.000 11000.00 +BTHFX2+C2H5<=>BTHFRX5+C2H6 2.000e+11 0.000 12000.00 +BTHFX2+C2H5<=>BTHFRX6+C2H6 2.559e+10 0.000 12400.10 +BTHFX2+C2H5<=>BTHFRX7+C2H6 2.559e+10 0.000 10400.10 +BTHFX2+C2H5<=>BTHFRX8+C2H6 2.559e+10 0.000 10400.10 +BTHFX2+C2H5<=>BTHFRX9+C2H6 5.000e+10 0.000 13400.10 +BTHFRX4<=>BTHFRX5 5.500e+13 0.000 36400.10 +BTHFRX3<=>BTHFRX2 5.500e+13 0.000 36400.10 +BTHFRX4<=>BTHFRX3 5.500e+13 0.000 36400.10 +BTHFRX2<=>BTHFRX6 5.500e+13 0.000 36400.10 +BTHFRX2<=>CJCOCGDCGCCCC 7.410e+13 0.000 32337.00 +CJCOCGDCGCCCC<=>C2H4+NXC4H9COCH2 6.880e+11 0.000 14483.03 +BTHFRX2<=>CJCCCGDOGCCCC 4.880e+13 0.000 21630.02 +CJCCCGDOGCCCC<=>C2H4+NXC4H9COCH2 2.760e+12 0.000 20674.00 +BTHFRX3<=>CJOCGCCCCGCDC 3.900e+13 0.000 32337.00 +CJOCGCCCCGCDC<=>CH2O+C7H131X3 3.790e+13 0.000 17471.08 +BTHFRX3<=>OJCCCDCCCCC 2.220e+13 0.000 29587.95 +OJCCCDCCCCC<=>CH2O+C7H131X3 1.290e+13 0.424 19048.04 +BTHFRX4<=>CDCCCGCCCCGOJ 5.000e+13 0.000 30951.00 +CDCCCGCCCCGOJ<=>AXC3H5+NXC4H9CHO 5.000e+13 0.000 16490.92 +BTHFRX4<=>CDCCOCJCCCC 5.000e+13 0.000 31619.98 +CDCCOCJCCCC<=>AXC3H5+NXC4H9CHO 5.000e+13 0.000 15510.99 +BTHFRX5<=>CDCOCGCJGC4 5.000e+13 0.000 33268.88 +CDCOCGCJGC4<=>C6H12X1+CH2CHO 5.000e+13 0.000 11042.07 +BTHFRX5<=>ODCCCCJCCCC 5.000e+13 0.000 21820.98 +ODCCCCJCCCC<=>C6H12X1+CH2CHO 5.000e+13 0.000 19788.96 +BTHFRX6<=>CJCCOCDCCCC 5.000e+13 0.000 21772.94 +CJCCOCDCCCC=>C2H4+C5H91X1+CH2O 5.000e+13 0.000 25358.03 +BTHFRX6<=>OJCCCCDCCCC 5.000e+13 0.000 18354.92 +OJCCCCDCCCC<=>CH2O+C7H133X1 5.000e+13 0.000 14028.92 +CYCCCDCO+PXC4H9<=>BTHFRX3 1.760e+04 2.480 6130.02 +BTHFRX6<=>C2H5+CYCCCCGOGCDC 1.029e+12 0.500 27650.10 +BTHFRX7<=>C4H8X1+CYCCCCJO 1.029e+12 0.500 27650.10 +BTHFRX7<=>CH3+CYCCCCGOGCCDC 2.651e+09 1.080 29387.91 +BTHFRX8<=>C3H6+C5H9OX1 1.029e+12 0.500 27650.10 +BTHFRX9=>2C2H4+CYCCCCJO 3.579e+12 0.310 27238.05 +BTHFRX2<=>CYCCCDCGCCCCGO+H 2.840e+14 0.000 37784.89 +BTHFRX3<=>CYCCCDCGCCCCGO+H 3.370e+14 0.000 33582.93 +BTHFRX3<=>CYCCDCCGCCCCGO+H 1.940e+14 0.000 37609.94 +BTHFRX4<=>CYCCDCCGCCCCGO+H 1.940e+14 0.000 37609.94 +BTHFRX4<=>CYCDCCCGCCCCGO+H 3.370e+14 0.000 33582.93 +CYCDCCCGCCCCGO+H<=>BTHFRX5 1.200e+13 0.000 3700.05 +CYCCCCGOGCDCCC+H<=>BTHFRX6 1.636e+11 0.510 2619.98 +CYCCCCGOGCDCCC+H<=>BTHFRX7 1.636e+11 0.510 2619.98 +CYCCCCGOGCCDCC+H<=>BTHFRX7 1.636e+11 0.510 2619.98 +CYCCCCGOGCCDCC+H<=>BTHFRX8 1.636e+11 0.510 2619.98 +CYCCCCGOGCCCDC+H<=>BTHFRX8 1.636e+11 0.510 2619.98 +CYCCCCGOGCCCDC+H<=>BTHFRX9 1.636e+11 0.510 2619.98 +BTHFRX5+H<=>CYCDCCCGCCCCGO+H2 5.000e+13 0.000 0.00 +BTHFRX5+OH<=>CYCDCCCGCCCCGO+H2O 1.000e+13 0.000 0.00 +BTHFRX5+O<=>CYCDCCCGCCCCGO+OH 3.000e+13 0.000 0.00 +BTHFRX5+CH3<=>CYCDCCCGCCCCGO+CH4 2.000e+12 0.000 0.00 +BTHFRX5+CH3O<=>CYCDCCCGCCCCGO+CH3OH 8.000e+12 0.000 0.00 +BTHFRX4+H<=>CYCCDCCGCCCCGO+H2 5.000e+13 0.000 0.00 +BTHFRX4+OH<=>CYCCDCCGCCCCGO+H2O 1.000e+13 0.000 0.00 +BTHFRX4+O<=>CYCCDCCGCCCCGO+OH 3.000e+13 0.000 0.00 +BTHFRX4+CH3<=>CYCCDCCGCCCCGO+CH4 2.000e+12 0.000 0.00 +BTHFRX4+CH3O<=>CYCCDCCGCCCCGO+CH3OH 8.000e+12 0.000 0.00 +BTHFRX3+H<=>CYCCDCCGCCCCGO+H2 5.000e+13 0.000 0.00 +BTHFRX3+OH<=>CYCCDCCGCCCCGO+H2O 1.000e+13 0.000 0.00 +BTHFRX3+O<=>CYCCDCCGCCCCGO+OH 3.000e+13 0.000 0.00 +BTHFRX3+CH3<=>CYCCDCCGCCCCGO+CH4 2.000e+12 0.000 0.00 +BTHFRX3+CH3O<=>CYCCDCCGCCCCGO+CH3OH 8.000e+12 0.000 0.00 +BTHFRX2+H<=>CYCCCDCGCCCCGO+H2 5.000e+13 0.000 0.00 +BTHFRX2+OH<=>CYCCCDCGCCCCGO+H2O 1.000e+13 0.000 0.00 +BTHFRX2+O<=>CYCCCDCGCCCCGO+OH 3.000e+13 0.000 0.00 +BTHFRX2+CH3<=>CYCCCDCGCCCCGO+CH4 2.000e+12 0.000 0.00 +BTHFRX2+CH3O<=>CYCCCDCGCCCCGO+CH3OH 8.000e+12 0.000 0.00 +CYCDCCCGCCCCGO+H<=>CYCDCCJCGCCCCGO+H2 3.380e+05 2.360 206.98 +CYCDCCCGCCCCGO+OH<=>CYCDCCJCGCCCCGO+H2O 2.760e+04 2.640 -1919.93 +CYCDCCCGCCCCGO+HO2<=>CYCDCCJCGCCCCGO+H2O2 4.820e+03 2.550 10500.00 +CYCDCCCGCCCCGO+O<=>CYCDCCJCGCCCCGO+OH 9.590e+12 0.000 1969.89 +CYCDCCCGCCCCGO+CH3<=>CYCDCCJCGCCCCGO+CH4 3.690e+00 3.310 4000.00 +CYCDCCCGCCCCGO+CH3O<=>CYCDCCJCGCCCCGO+CH3OH 4.000e+01 2.900 8609.94 +CYCCDCCGCCCCGO+H<=>CYCDCCJCGCCCCGO+H2 3.380e+05 2.360 206.98 +CYCCDCCGCCCCGO+OH<=>CYCDCCJCGCCCCGO+H2O 2.760e+04 2.640 -1919.93 +CYCCDCCGCCCCGO+HO2<=>CYCDCCJCGCCCCGO+H2O2 4.820e+03 2.550 10500.00 +CYCCDCCGCCCCGO+O<=>CYCDCCJCGCCCCGO+OH 9.590e+12 0.000 1969.89 +CYCCDCCGCCCCGO+CH3<=>CYCDCCJCGCCCCGO+CH4 3.690e+00 3.310 4000.00 +CYCCDCCGCCCCGO+CH3O<=>CYCDCCJCGCCCCGO+CH3OH 4.000e+01 2.900 8609.94 +CYCCCDCGCCCCGO+H<=>CYCDCCJCGCCCCGO+H2 3.380e+05 2.360 206.98 +CYCCCDCGCCCCGO+OH<=>CYCDCCJCGCCCCGO+H2O 2.760e+04 2.640 -1919.93 +CYCCCDCGCCCCGO+HO2<=>CYCDCCJCGCCCCGO+H2O2 4.820e+03 2.550 10500.00 +CYCCCDCGCCCCGO+O<=>CYCDCCJCGCCCCGO+OH 9.590e+12 0.000 1969.89 +CYCCCDCGCCCCGO+CH3<=>CYCDCCJCGCCCCGO+CH4 3.690e+00 3.310 4000.00 +CYCCCDCGCCCCGO+CH3O<=>CYCDCCJCGCCCCGO+CH3OH 4.000e+01 2.900 8609.94 +CYCCCCGOGCDCCC+H<=>CYCCCCGOGCDCCJC+H2 3.458e+06 2.400 4471.08 +CYCCCCGOGCDCCC+O<=>CYCCCCGOGCDCCJC+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCDCCC+OH<=>CYCCCCGOGCDCCJC+H2O 9.204e+08 1.610 -34.89 +CYCCCCGOGCDCCC+CH3<=>CYCCCCGOGCDCCJC+CH4 1.210e+01 3.460 5481.12 +CYCCCCGOGCDCCC+HO2<=>CYCCCCGOGCDCCJC+H2O2 1.573e+02 3.370 13719.89 +CYCCCCGOGCDCCC+CH3O2<=>CYCCCCGOGCDCCJC+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCDCCC+CH3O<=>CYCCCCGOGCDCCJC+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGCCDCC+H<=>CYCCCCGOGCDCCJC+H2 3.458e+06 2.400 4471.08 +CYCCCCGOGCCDCC+O<=>CYCCCCGOGCDCCJC+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCCDCC+OH<=>CYCCCCGOGCDCCJC+H2O 9.204e+08 1.610 -34.89 +CYCCCCGOGCCDCC+CH3<=>CYCCCCGOGCDCCJC+CH4 1.210e+01 3.460 5481.12 +CYCCCCGOGCCDCC+HO2<=>CYCCCCGOGCDCCJC+H2O2 1.573e+02 3.370 13719.89 +CYCCCCGOGCCDCC+CH3O2<=>CYCCCCGOGCDCCJC+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCCDCC+CH3O<=>CYCCCCGOGCDCCJC+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGCCCDC+H<=>CYCCCCGOGCDCCJC+H2 3.458e+06 2.400 4471.08 +CYCCCCGOGCCCDC+O<=>CYCCCCGOGCDCCJC+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCCCDC+OH<=>CYCCCCGOGCDCCJC+H2O 9.204e+08 1.610 -34.89 +CYCCCCGOGCCCDC+CH3<=>CYCCCCGOGCDCCJC+CH4 1.210e+01 3.460 5481.12 +CYCCCCGOGCCCDC+HO2<=>CYCCCCGOGCDCCJC+H2O2 1.573e+02 3.370 13719.89 +CYCCCCGOGCCCDC+CH3O2<=>CYCCCCGOGCDCCJC+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCCCDC+CH3O<=>CYCCCCGOGCDCCJC+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGCDC+H<=>CYCCCCGOGCDCJ+H2 3.458e+06 2.400 4471.08 +CYCCCCGOGCDC+O<=>CYCCCCGOGCDCJ+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCDC+OH<=>CYCCCCGOGCDCJ+H2O 9.204e+08 1.610 -34.89 +CYCCCCGOGCDC+CH3<=>CYCCCCGOGCDCJ+CH4 1.210e+01 3.460 5481.12 +CYCCCCGOGCDC+HO2<=>CYCCCCGOGCDCJ+H2O2 1.573e+02 3.370 13719.89 +CYCCCCGOGCDC+CH3O2<=>CYCCCCGOGCDCJ+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCDC+CH3O<=>CYCCCCGOGCDCJ+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGCCDC+H<=>CYCCCCGOGCJCDC+H2 3.458e+06 2.400 4471.08 +CYCCCCGOGCCDC+O<=>CYCCCCGOGCJCDC+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCCDC+OH<=>CYCCCCGOGCJCDC+H2O 9.204e+08 1.610 -34.89 +CYCCCCGOGCCDC+CH3<=>CYCCCCGOGCJCDC+CH4 1.210e+01 3.460 5481.12 +CYCCCCGOGCCDC+HO2<=>CYCCCCGOGCJCDC+H2O2 1.573e+02 3.370 13719.89 +CYCCCCGOGCCDC+CH3O2<=>CYCCCCGOGCJCDC+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCCDC+CH3O<=>CYCCCCGOGCJCDC+CH3OH 4.000e+01 2.900 8608.99 +CYCDCCCGCCCCGO+OH<=>CYCJCGOHGCCGC4GO 2.300e+12 0.000 -1109.94 +CYCCDCCGCCCCGO+OH<=>CYCJCGOHGCCGC4GO 2.300e+12 0.000 -1109.94 +CYCCCDCGCCCCGO+OH<=>CYCJCGOHGCCGC4GO 2.300e+12 0.000 -1109.94 +CYCJCGOHGCCGC4GO=>C6H12X1+HCOHCO+H 1.250e+10 0.790 26299.95 +CYCDCCCGCCCCGO+O<=>HCOHCO+C6H12X1 3.000e+12 0.000 0.00 +CYCDCCCGCCCCGO+O<=>C2H3CHO+NXC4H9CHO 3.000e+12 0.000 0.00 +CYCCDCCGCCCCGO+O<=>C2H3CHO+NXC4H9CHO 6.000e+12 0.000 0.00 +CYCCCDCGCCCCGO+O<=>C2H3CHO+NXC4H9CHO 6.000e+12 0.000 0.00 +CYCCCCGOGCDCCC+OH<=>CYCCCCJO+IXC4H7OH 1.000e+11 0.000 -4000.00 +CYCCCCGOGCCDCC+OH<=>CYCCCCJO+IXC4H7OH 1.000e+11 0.000 -4000.00 +CYCCCCGOGCCCDC+OH<=>CYCCCCJO+IXC4H7OH 1.000e+11 0.000 -4000.00 +CYCCCCGOGCDC+OH<=>CYCCCCJO+C2H3OH 1.000e+11 0.000 -4000.00 +CYCCCCGOGCCDC+OH<=>CYCCCCJO+C3H5OH 1.000e+11 0.000 -4000.00 +CYCCCCGOGCDCCC+O<=>C2H5CHO+C4H7CHO1X4 1.000e+11 0.000 -1049.95 +CYCCCCGOGCCDCC+O<=>C2H5CHO+C4H7CHO1X4 1.000e+11 0.000 -1049.95 +CYCCCCGOGCCCDC+O<=>C2H5CHO+C4H7CHO1X4 1.000e+11 0.000 -1049.95 +CYCCCCGOGCDC+O<=>C2H5CHO+C2H3CHO 1.000e+11 0.000 -1049.95 +CYCCCCGOGCCDC+O<=>C2H5CHO+AXC3H5CHO 1.000e+11 0.000 -1049.95 +C6H11CHCHO<=>CYCDCCJCGCCCCGO 1.620e+12 0.000 18299.95 +C6H11CHCHO<=>C7H131X3+CO 1.000e+14 0.000 25000.00 +CYCCCCGOGCDCCJC<=>CYCCCCJO+C4H6 2.500e+13 0.000 30000.00 +CYCCCCGOGCDCJ<=>CYCCCCJO+C2H2 2.500e+13 0.000 30000.00 +CYCCCCGOGCJCDC=>CH2O+C2H4+NXC4H5 2.500e+13 0.000 30000.00 +CYCDCCJCGCCCCGO+H<=>CYCDCCCGCCCCGO 1.000e+14 0.000 0.00 +CYCDCCJCGCCCCGO+H<=>CYCCDCCGCCCCGO 1.000e+14 0.000 0.00 +CYCDCCJCGCCCCGO+H<=>CYCCCDCGCCCCGO 1.000e+14 0.000 0.00 +CYCCCCGOGCDCCJC+H<=>CYCCCCGOGCDCCC 1.000e+14 0.000 0.00 +CYCCCCGOGCDCCJC+H<=>CYCCCCGOGCCDCC 1.000e+14 0.000 0.00 +CYCCCCGOGCDCCJC+H<=>CYCCCCGOGCCCDC 1.000e+14 0.000 0.00 +CYCCCCGOGCDCJ+H<=>CYCCCCGOGCDC 1.000e+14 0.000 0.00 +CYCCCCGOGCJCDC+H<=>CYCCCCGOGCCDC 1.000e+14 0.000 0.00 +BTHFRX2+O2<=>BTHFRX2O2 1.000e+12 0.000 0.00 +BTHFRX3+O2<=>BTHFRX3O2 1.039e+15 -0.920 -130.02 +BTHFRX4+O2<=>BTHFRX4O2 1.039e+15 -0.920 -130.02 +BTHFRX5+O2<=>BTHFRX5O2 1.000e+12 0.000 0.00 +BTHFRX6+O2<=>BTHFRX6O2 1.039e+15 -0.920 -130.02 +BTHFRX7+O2<=>BTHFRX7O2 1.039e+15 -0.920 -130.02 +BTHFRX8+O2<=>BTHFRX8O2 1.039e+15 -0.920 -130.02 +BTHFRX9+O2<=>BTHFRX9O2 8.898e+10 0.230 -1580.07 +BTHFRX2+BTHFRX2O2<=>2BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX3O2<=>BTHFRX2O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX4O2<=>BTHFRX2O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX5O2<=>BTHFRX2O+BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX6O2<=>BTHFRX2O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX7O2<=>BTHFRX2O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX8O2<=>BTHFRX2O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX2+BTHFRX9O2<=>BTHFRX2O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX2O2<=>BTHFRX3O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX3O2<=>2BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX4O2<=>BTHFRX3O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX5O2<=>BTHFRX3O+BTHFRX5O 7.000e+12 0.000 -1000.00 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+BTHFRX4O2+BTHFRX9O2=>BTHFRX4O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX5O2=>2BTHFRX5O+O2 1.400e+16 -1.610 1859.94 +BTHFRX5O2+BTHFRX6O2=>BTHFRX5O+BTHFRX6O+O2 1.400e+16 -1.610 1859.94 +BTHFRX5O2+BTHFRX7O2=>BTHFRX5O+BTHFRX7O+O2 1.400e+16 -1.610 1859.94 +BTHFRX5O2+BTHFRX8O2=>BTHFRX5O+BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +BTHFRX5O2+BTHFRX9O2=>BTHFRX5O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX6O2=>2BTHFRX6O+O2 1.400e+16 -1.610 1859.94 +BTHFRX6O2+BTHFRX7O2=>BTHFRX6O+BTHFRX7O+O2 1.400e+16 -1.610 1859.94 +BTHFRX6O2+BTHFRX8O2=>BTHFRX6O+BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +BTHFRX6O2+BTHFRX9O2=>BTHFRX6O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX7O2=>2BTHFRX7O+O2 1.400e+16 -1.610 1859.94 +BTHFRX7O2+BTHFRX8O2=>BTHFRX7O+BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +BTHFRX7O2+BTHFRX9O2=>BTHFRX7O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX8O2=>2BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +BTHFRX8O2+BTHFRX9O2=>BTHFRX8O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX9O2=>2BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +BTHFRX2O2H=>BTHFRX2O+OH 1.000e+16 0.000 39000.00 +BTHFRX3O2H=>BTHFRX3O+OH 1.000e+16 0.000 39000.00 +BTHFRX4O2H=>BTHFRX4O+OH 1.000e+16 0.000 39000.00 +BTHFRX5O2H=>BTHFRX5O+OH 1.000e+16 0.000 39000.00 +BTHFRX6O2H=>BTHFRX6O+OH 1.000e+16 0.000 39000.00 +BTHFRX7O2H=>BTHFRX7O+OH 1.000e+16 0.000 39000.00 +BTHFRX8O2H=>BTHFRX8O+OH 1.000e+16 0.000 39000.00 +BTHFRX9O2H=>BTHFRX9O+OH 1.000e+16 0.000 39000.00 +CH2O+C2H4+NXC4H9CO<=>BTHFRX2O 1.000e+11 0.000 11900.10 +HCO+C2H4+NXC4H9CHO<=>BTHFRX3O 1.000e+11 0.000 11900.10 +HCO+CH2O+C6H12X1<=>BTHFRX4O 1.000e+11 0.000 11900.10 +HCO+C2H4+NXC4H9CHO<=>BTHFRX5O 1.000e+11 0.000 11900.10 +CYCCCCJO+NXC3H7CHO<=>BTHFRX6O 1.000e+11 0.000 11900.10 +C5H9OX1+C2H5CHO<=>BTHFRX7O 1.000e+11 0.000 11900.10 +CYCCCCJO+C2H4+CH3CHO<=>BTHFRX8O 1.000e+11 0.000 11900.10 +C5H9OX1+C2H4+CH2O<=>BTHFRX9O 1.000e+11 0.000 11900.10 +BTHFX2OOHX3=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX3OOHX2=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX3OOHX4=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX4OOHX3=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX4OOHX5=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX5OOHX4=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX2OOHX6=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX6OOHX2=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX6OOHX7=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX7OOHX6=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX7OOHX8=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX8OOHX7=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX9OOHX8=>BTHFXCEX12+OH 1.389e+08 1.290 9890.06 +BTHFX2OOHX4=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX4OOHX2=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX3OOHX5=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX5OOHX3=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX2OOHX7=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX7OOHX2=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX3OOHX6=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX6OOHX3=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX6OOHX8=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX8OOHX6=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX7OOHX9=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX9OOHX7=>BTHFXCEX13+OH 6.130e+15 -1.080 18440.01 +BTHFX2OOHX5=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX5OOHX2=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX2OOHX8=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX8OOHX2=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX3OOHX7=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX7OOHX3=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX4OOHX6=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX6OOHX4=>BTHFXCEX14+OH 6.974e+09 0.100 9330.07 +BTHFX2OOHX9=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX9OOHX2=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX3OOHX8=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX8OOHX3=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX4OOHX7=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX7OOHX4=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX5OOHX6=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX6OOHX5=>BTHFXCEX15+OH 9.621e+07 0.690 10969.89 +BTHFX2OOHX3<=>CYCCCDCGCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX2OOHX6<=>CYCCCCGDCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX3OOHX2<=>CYCCCDCGCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX3OOHX4<=>CYCCDCCGCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX4OOHX3<=>CYCCDCCGCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX4OOHX5<=>CYCDCCCGCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX5OOHX4<=>CYCDCCCGCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX6OOHX2<=>CYCCCCGDCCCCGO+HO2 1.016e+10 0.790 15099.90 +BTHFX6OOHX7<=>CYCCCCGOGCDCCC+HO2 1.016e+10 0.790 15099.90 +BTHFX7OOHX6<=>CYCCCCGOGCDCCC+HO2 1.016e+10 0.790 15099.90 +BTHFX7OOHX8<=>CYCCCCGOGCCDCC+HO2 1.016e+10 0.790 15099.90 +BTHFX8OOHX7<=>CYCCCCGOGCCDCC+HO2 1.016e+10 0.790 15099.90 +BTHFX9OOHX8<=>CYCCCCGOGCCCDC+HO2 1.016e+10 0.790 15099.90 +BTHFX2OOHX4=>CCCCCGDOGOCCDC+OH 1.319e+06 2.400 22789.91 +BTHFX2OOHX5=>CCCCCGDOGCCCDO+OH 1.319e+06 2.400 22789.91 +BTHFX2OOHX7=>CYCCCCGDOGO+C4H8X1+OH 1.319e+06 2.400 22789.91 +BTHFX3OOHX5=>CCCCCGCDOGOCDC+OH 1.319e+06 2.400 22789.91 +BTHFX3OOHX6=>CCCCDCOCCCDO+OH 1.319e+06 2.400 22789.91 +BTHFX4OOHX2=>CCCCCGDCGOCCDO+OH 1.319e+06 2.400 22789.91 +BTHFX5OOHX2=>CCCCCGDOGCCCDO+OH 1.319e+06 2.400 22789.91 +BTHFX5OOHX3=>CCCCCGCDCGOCDO+OH 1.319e+06 2.400 22789.91 +BTHFX6OOHX3=>CYCCCDCO+NXC3H7CHO+OH 1.319e+06 2.400 22789.91 +BTHFX6OOHX8=>CYCCCCGOGCDO+C3H6+OH 1.319e+06 2.400 22789.91 +BTHFX7OOHX2=>CYCCCCGOGDC+C2H5CHO+OH 1.319e+06 2.400 22789.91 +BTHFX7OOHX9=>CYCCCCGOGCCDO+C2H4+OH 1.319e+06 2.400 22789.91 +BTHFX8OOHX6=>CYCCCCGOGCDC+CH3CHO+OH 1.319e+06 2.400 22789.91 +BTHFX9OOHX7=>CYCCCCGOGCCDC+CH2O+OH 1.319e+06 2.400 22789.91 +BTHFX2OOHX3+O2=>BTHFX2OOHX3O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX4+O2=>BTHFX2OOHX4O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX5+O2=>BTHFX2OOHX5O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX6+O2=>BTHFX2OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX7+O2=>BTHFX2OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX8+O2=>BTHFX2OOHX8O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX9+O2=>BTHFX2OOHX9O2 1.034e+11 0.230 -1580.07 +BTHFX3OOHX2+O2=>BTHFX3OOHX2O2 1.000e+12 0.000 0.00 +BTHFX3OOHX4+O2=>BTHFX3OOHX4O2 4.449e+14 -0.920 -130.02 +BTHFX3OOHX5+O2=>BTHFX3OOHX5O2 4.449e+14 -0.920 -130.02 +BTHFX3OOHX6+O2=>BTHFX3OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX3OOHX7+O2=>BTHFX3OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX3OOHX8+O2=>BTHFX3OOHX8O2 4.449e+14 -0.920 -130.02 +BTHFX4OOHX2+O2=>BTHFX4OOHX2O2 1.000e+12 0.000 0.00 +BTHFX4OOHX3+O2=>BTHFX4OOHX3O2 4.449e+14 -0.920 -130.02 +BTHFX4OOHX5+O2=>BTHFX4OOHX5O2 4.449e+14 -0.920 -130.02 +BTHFX4OOHX6+O2=>BTHFX4OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX4OOHX7+O2=>BTHFX4OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX5OOHX2+O2=>BTHFX5OOHX2O2 1.000e+12 0.000 0.00 +BTHFX5OOHX3+O2=>BTHFX5OOHX3O2 4.449e+14 -0.920 -130.02 +BTHFX5OOHX4+O2=>BTHFX5OOHX4O2 4.449e+14 -0.920 -130.02 +BTHFX5OOHX6+O2=>BTHFX5OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX5OOHX7+O2=>BTHFX5OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX6OOHX2+O2=>BTHFX6OOHX2O2 1.000e+12 0.000 0.00 +BTHFX6OOHX3+O2=>BTHFX6OOHX3O2 4.449e+14 -0.920 -130.02 +BTHFX6OOHX4+O2=>BTHFX6OOHX4O2 4.449e+14 -0.920 -130.02 +BTHFX6OOHX5+O2=>BTHFX6OOHX5O2 4.449e+14 -0.920 -130.02 +BTHFX6OOHX7+O2=>BTHFX6OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX6OOHX8+O2=>BTHFX6OOHX8O2 4.449e+14 -0.920 -130.02 +BTHFX6OOHX9+O2=>BTHFX6OOHX9O2 1.034e+11 0.230 -1580.07 +BTHFX7OOHX2+O2=>BTHFX7OOHX2O2 1.000e+12 0.000 0.00 +BTHFX7OOHX3+O2=>BTHFX7OOHX3O2 4.449e+14 -0.920 -130.02 +BTHFX7OOHX4+O2=>BTHFX7OOHX4O2 4.449e+14 -0.920 -130.02 +BTHFX7OOHX5+O2=>BTHFX7OOHX5O2 4.449e+14 -0.920 -130.02 +BTHFX7OOHX6+O2=>BTHFX7OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX7OOHX8+O2=>BTHFX7OOHX8O2 4.449e+14 -0.920 -130.02 +BTHFX7OOHX9+O2=>BTHFX7OOHX9O2 1.034e+11 0.230 -1580.07 +BTHFX8OOHX2+O2=>BTHFX8OOHX2O2 1.000e+12 0.000 0.00 +BTHFX8OOHX3+O2=>BTHFX8OOHX3O2 4.449e+14 -0.920 -130.02 +BTHFX8OOHX6+O2=>BTHFX8OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX8OOHX7+O2=>BTHFX8OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX9OOHX2+O2=>BTHFX9OOHX2O2 1.000e+12 0.000 0.00 +BTHFX9OOHX6+O2=>BTHFX9OOHX6O2 4.449e+14 -0.920 -130.02 +BTHFX9OOHX7+O2=>BTHFX9OOHX7O2 4.449e+14 -0.920 -130.02 +BTHFX9OOHX8+O2=>BTHFX9OOHX8O2 4.449e+14 -0.920 -130.02 +BTHFX2OOHX3O2<=>BTHFIKET3+OH 1.002e+11 0.130 21469.89 +BTHFX2OOHX4O2<=>BTHFIKET4+C4H8X1+OH 2.713e+10 0.040 19780.11 +BTHFX2OOHX5O2<=>BTHFIKET5+OH 1.002e+11 0.130 19469.89 +BTHFX2OOHX6O2<=>BTHFIKET6+C3H6+OH 1.002e+11 0.130 19469.89 +BTHFX2OOHX7O2<=>BTHFIKET7+C2H4+OH 1.704e+09 0.780 21849.90 +BTHFX2OOHX8O2<=>BTHFIKET8+CH3CHO+OH 1.002e+11 0.130 21469.89 +BTHFX2OOHX9O2<=>BTHFIKET9+CH2O+OH 1.002e+11 0.130 19469.89 +BTHFX6OOHX7O2<=>BTHFKET6X7+OH 1.748e+08 1.700 28000.00 +BTHFX9OOHX8O2<=>BTHFKET9X8+OH 1.220e+07 1.600 27900.10 +BTHFX3OOHX4O2<=>BTHFKET3X4+OH 1.748e+08 1.700 26000.00 +BTHFX4OOHX3O2<=>BTHFKET4X3+OH 1.748e+08 1.700 26000.00 +BTHFX4OOHX5O2<=>BTHFKET4X5+OH 1.748e+08 1.700 26000.00 +BTHFX7OOHX6O2<=>BTHFKET7X6+OH 1.748e+08 1.700 26000.00 +BTHFX7OOHX8O2<=>BTHFKET7X8+OH 1.748e+08 1.700 26000.00 +BTHFX8OOHX7O2<=>BTHFKET8X7+OH 1.748e+08 1.700 26000.00 +BTHFX6OOHX2O2<=>BTHFKET6X2+OH 1.000e+11 0.000 25450.05 +BTHFX5OOHX4O2<=>BTHFKET5X4+OH 1.748e+08 1.700 24000.00 +BTHFX3OOHX2O2<=>BTHFKET3X2+OH 1.000e+11 0.000 23450.05 +BTHFX9OOHX7O2<=>BTHFKET9X7+OH 2.628e+03 2.400 19900.10 +BTHFX6OOHX3O2<=>BTHFKET6X3+OH 2.369e+02 3.100 19500.00 +BTHFX6OOHX8O2<=>BTHFKET6X8+OH 2.369e+02 3.100 18500.00 +BTHFX3OOHX5O2<=>BTHFKET3X5+OH 4.471e+02 3.100 17500.00 +BTHFX3OOHX6O2<=>BTHFKET3X6+OH 4.471e+02 3.100 17500.00 +BTHFX8OOHX6O2<=>BTHFKET8X6+OH 4.471e+02 3.100 17500.00 +BTHFX7OOHX2O2<=>BTHFKET7X2+OH 1.250e+10 0.000 17450.05 +BTHFX4OOHX2O2<=>BTHFKET4X2+OH 1.250e+10 0.000 17450.05 +BTHFX7OOHX9O2<=>BTHFKET7X9+OH 5.786e+01 2.900 17000.00 +BTHFX5OOHX2O2<=>BTHFKET5X2+OH 1.250e+10 0.000 15450.05 +BTHFX5OOHX3O2<=>BTHFKET5X3+OH 2.369e+02 3.100 15500.00 +BTHFX6OOHX4O2<=>BTHFKET6X4+OH 8.070e+01 2.600 18200.05 +BTHFX6OOHX5O2<=>BTHFKET6X5+OH 8.070e+01 2.600 18200.05 +BTHFX6OOHX9O2<=>BTHFKET6X9+OH 3.768e+02 2.200 17299.95 +BTHFX9OOHX6O2<=>BTHFKET9X6+OH 6.280e+02 2.200 17400.10 +BTHFX3OOHX7O2<=>BTHFKET3X7+OH 1.184e+02 2.600 16200.05 +BTHFX4OOHX6O2<=>BTHFKET4X6+OH 1.184e+02 2.600 16200.05 +BTHFX7OOHX3O2<=>BTHFKET7X3+OH 1.184e+02 2.600 16200.05 +BTHFX8OOHX2O2<=>BTHFKET8X2+OH 1.560e+09 0.000 15650.10 +BTHFX5OOHX6O2<=>BTHFKET5X6+OH 8.070e+01 2.600 14200.05 +BTHFX9OOHX2O2<=>BTHFKET9X2+OH 3.900e+08 0.000 22150.10 +BTHFX8OOHX3O2<=>BTHFKET8X3+OH 7.775e+03 1.900 14900.10 +BTHFX3OOHX8O2<=>BTHFKET3X8+OH 7.775e+03 1.900 14900.10 +BTHFX4OOHX7O2<=>BTHFKET4X7+OH 7.775e+03 1.900 14900.10 +BTHFX7OOHX4O2<=>BTHFKET7X4+OH 7.775e+03 1.900 14900.10 +BTHFX7OOHX5O2<=>BTHFKET7X5+OH 7.775e+03 1.900 14900.10 +BTHFX5OOHX7O2<=>BTHFKET5X7+OH 7.189e+03 1.900 12900.10 +BTHFIKET3=>NXC3H7+CH2CHO+HCCO+CH2O+OH 6.065e+15 0.000 41599.90 +BTHFIKET4=>CH2CO+CH2O+HCO+OH 6.065e+15 0.000 41599.90 +BTHFIKET5=>NXC4H9CO+C2H3+OCHO+OH 6.065e+15 0.000 41599.90 +BTHFIKET6=>C2H4+CH2O+CO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFIKET7=>C2H4+2CH2O+HCCO+OH 6.065e+15 0.000 41599.90 +BTHFIKET8=>C2H4+C2H3+CH2O+CO+OH 6.065e+15 0.000 41599.90 +BTHFIKET9=>C2H4+C2H3+CH2O+CH2CO+OH 6.065e+15 0.000 41599.90 +BTHFKET3X2=>NXC3H7+2CH2CO+CH2O+OH 6.065e+15 0.000 41599.90 +BTHFKET3X4=>NXC4H9CHCO+CH2O+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET3X5=>NXC4H9CHO+CH2CO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET3X6=>NXC3H7CHO+CYCCCGDOGCJO+OH 6.065e+15 0.000 41599.90 +BTHFKET3X7=>C2H5CHO+CH2O+CH2CO+C2H3+OH 6.065e+15 0.000 41599.90 +BTHFKET3X8=>CH3CHO+C2H4+CYCCCGDOGCJO+OH 6.065e+15 0.000 41599.90 +BTHFKET4X2=>NXC3H7+2CH2CO+CH2O+OH 6.065e+15 0.000 41599.90 +BTHFKET4X3=>NXC4H9CHO+CH2CO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET4X5=>NXC4H9CHO+CH2CO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET4X6=>NXC3H7CHO+CYCJCCGDOGCO+OH 6.065e+15 0.000 41599.90 +BTHFKET4X7=>C2H5CHO+CH2O+CH2CO+C2H3+OH 6.065e+15 0.000 41599.90 +BTHFKET5X2=>NXC4H9CO+C2H4+CO2+OH 6.065e+15 0.000 41599.90 +BTHFKET5X3=>NXC4H9CHO+CH2CO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET5X4=>C6H12X1+HCO+CO2+OH 6.065e+15 0.000 41599.90 +BTHFKET5X6=>NXC3H7CHO+CYCJCCCGDOGO+OH 6.065e+15 0.000 41599.90 +BTHFKET5X7=>C2H5CHO+C4H71X4+CO2+OH 6.065e+15 0.000 41599.90 +BTHFKET6X2=>NXC3H7+C2H4+CH2O+2CO+OH 6.065e+15 0.000 41599.90 +BTHFKET6X3=>NXC3H7CO+C2H4+2HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET6X4=>NXC3H7CO+C2H3+CH2O+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET6X5=>C5H8O2XLUMP+C2H4+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET6X7=>C2H5CHO+CYCCCCGOGCJDO+OH 6.065e+15 0.000 41599.90 +BTHFKET6X8=>CYCCCCJO+CH3CHO+CH2CO+OH 6.065e+15 0.000 41599.90 +BTHFKET6X9=>C2H4+CH2O+CYCCCCGOGCJDO+OH 6.065e+15 0.000 41599.90 +BTHFKET7X2=>C2H5CO+CH2CO+C2H4+CH2O+OH 6.065e+15 0.000 41599.90 +BTHFKET7X3=>C5H8O2XLUMP+C2H4+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET7X4=>C2H5CO+AXC3H5+CH2O+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET7X5=>C5H8O2XLUMP+C2H4+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET7X6=>CYCCCCJO+C4H6O2XLUMP+OH 6.065e+15 0.000 41599.90 +BTHFKET7X8=>CYCCCCGOGCCJDO+CH3CHO+OH 6.065e+15 0.000 41599.90 +BTHFKET7X9=>C5H9OX1+CH2CO+CH2O+OH 6.065e+15 0.000 41599.90 +BTHFKET8X2=>CH3COCH2+CH2CO+C2H4+CH2O+OH 6.065e+15 0.000 41599.90 +BTHFKET8X3=>C5H8O2XLUMP+C2H4+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET8X6=>C4H6O2XLUMP+CYCCCCJO+OH 6.065e+15 0.000 41599.90 +BTHFKET8X7=>C5H9OX1+CH3CO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET9X2=>2C2H4+CH2CO+CH2O+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET9X6=>C4H6O2XLUMP+CYCCCCJO+OH 6.065e+15 0.000 41599.90 +BTHFKET9X7=>C5H9OX1+CH2CHO+HCO+OH 6.065e+15 0.000 41599.90 +BTHFKET9X8=>CYCCCCJO+C2H4+2HCO+OH 6.065e+15 0.000 41599.90 +BTHFXCEX12+OH=>NXC4H9CHO+C2H3CO+H2O 1.045e+12 0.000 0.00 +BTHFXCEX13+OH=>C7H131X3+CO2+H2O 1.045e+12 0.000 0.00 +BTHFXCEX14+OH=>PXC4H9+2CH2CO+H2O 1.045e+12 0.000 0.00 +BTHFXCEX15+OH=>C4H8X1+CH2CO+CH2CHO+H2O 1.045e+12 0.000 0.00 +BTHFXCEX12+HO2=>NXC4H9CHO+C2H3CO+H2O2 1.988e+13 0.000 17700.05 +BTHFXCEX13+HO2=>C7H131X3+CO2+H2O2 1.988e+13 0.000 17700.05 +BTHFXCEX14+HO2=>PXC4H9+2CH2CO+H2O2 1.988e+13 0.000 17700.05 +BTHFXCEX15+HO2=>C4H8X1+CH2CO+CH2CHO+H2O2 1.988e+13 0.000 17700.05 +C5H8O2XLUMP+O2<=>C5H7O2XLUMP+HO2 2.000e+13 0.500 42200.05 +C5H8O2XLUMP+OH<=>C5H7O2XLUMP+H2O 3.982e+10 0.760 -340.11 +C5H8O2XLUMP+H<=>C5H7O2XLUMP+H2 4.000e+13 0.000 4200.05 +C5H8O2XLUMP+O<=>C5H7O2XLUMP+OH 5.000e+12 0.000 1789.91 +C5H8O2XLUMP+HO2<=>C5H7O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +C5H8O2XLUMP+CH3<=>C5H7O2XLUMP+CH4 1.700e+12 0.000 8440.01 +C5H8O2XLUMP+CH3O<=>C5H7O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +C5H8O2XLUMP+CH3O2<=>C5H7O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +C5H7O2XLUMP=>C2H4+CH2CO+HCO 1.000e+11 0.000 9599.90 +C4H6O2XLUMP+O2<=>C4H5O2XLUMP+HO2 2.000e+13 0.500 42200.05 +C4H6O2XLUMP+OH<=>C4H5O2XLUMP+H2O 3.982e+10 0.760 -340.11 +C4H6O2XLUMP+H<=>C4H5O2XLUMP+H2 4.000e+13 0.000 4200.05 +C4H6O2XLUMP+O<=>C4H5O2XLUMP+OH 5.000e+12 0.000 1789.91 +C4H6O2XLUMP+HO2<=>C4H5O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +C4H6O2XLUMP+CH3<=>C4H5O2XLUMP+CH4 1.700e+12 0.000 8440.01 +C4H6O2XLUMP+CH3O<=>C4H5O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +C4H6O2XLUMP+CH3O2<=>C4H5O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +C4H5O2XLUMP=>CH2CHO+CH2CO 1.000e+11 0.000 9599.90 +C8H13O2XLUMP=>C5H10X1+CH2CO+HCO 1.000e+11 0.000 9599.90 +CCCCCGDOGOCCDC+O2<=>C8H13O2XLUMP+HO2 2.000e+13 0.500 42200.05 +CCCCCGDOGOCCDC+OH<=>C8H13O2XLUMP+H2O 3.982e+10 0.760 -340.11 +CCCCCGDOGOCCDC+H<=>C8H13O2XLUMP+H2 4.000e+13 0.000 4200.05 +CCCCCGDOGOCCDC+O<=>C8H13O2XLUMP+OH 5.000e+12 0.000 1789.91 +CCCCCGDOGOCCDC+HO2<=>C8H13O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +CCCCCGDOGOCCDC+CH3<=>C8H13O2XLUMP+CH4 1.700e+12 0.000 8440.01 +CCCCCGDOGOCCDC+CH3O<=>C8H13O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +CCCCCGDOGOCCDC+CH3O2<=>C8H13O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +CCCCCGCDOGOCDC+O2<=>C8H13O2XLUMP+HO2 2.000e+13 0.500 42200.05 +CCCCCGCDOGOCDC+OH<=>C8H13O2XLUMP+H2O 3.982e+10 0.760 -340.11 +CCCCCGCDOGOCDC+H<=>C8H13O2XLUMP+H2 4.000e+13 0.000 4200.05 +CCCCCGCDOGOCDC+O<=>C8H13O2XLUMP+OH 5.000e+12 0.000 1789.91 +CCCCCGCDOGOCDC+HO2<=>C8H13O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +CCCCCGCDOGOCDC+CH3<=>C8H13O2XLUMP+CH4 1.700e+12 0.000 8440.01 +CCCCCGCDOGOCDC+CH3O<=>C8H13O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +CCCCCGCDOGOCDC+CH3O2<=>C8H13O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +CCCCDCOCCCDO+O2<=>C8H13O2XLUMP+HO2 2.000e+13 0.500 42200.05 +CCCCDCOCCCDO+OH<=>C8H13O2XLUMP+H2O 3.982e+10 0.760 -340.11 +CCCCDCOCCCDO+H<=>C8H13O2XLUMP+H2 4.000e+13 0.000 4200.05 +CCCCDCOCCCDO+O<=>C8H13O2XLUMP+OH 5.000e+12 0.000 1789.91 +CCCCDCOCCCDO+HO2<=>C8H13O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +CCCCDCOCCCDO+CH3<=>C8H13O2XLUMP+CH4 1.700e+12 0.000 8440.01 +CCCCDCOCCCDO+CH3O<=>C8H13O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +CCCCDCOCCCDO+CH3O2<=>C8H13O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +CCCCCGDCGOCCDO+O2<=>C8H13O2XLUMP+HO2 2.000e+13 0.500 42200.05 +CCCCCGDCGOCCDO+OH<=>C8H13O2XLUMP+H2O 3.982e+10 0.760 -340.11 +CCCCCGDCGOCCDO+H<=>C8H13O2XLUMP+H2 4.000e+13 0.000 4200.05 +CCCCCGDCGOCCDO+O<=>C8H13O2XLUMP+OH 5.000e+12 0.000 1789.91 +CCCCCGDCGOCCDO+HO2<=>C8H13O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +CCCCCGDCGOCCDO+CH3<=>C8H13O2XLUMP+CH4 1.700e+12 0.000 8440.01 +CCCCCGDCGOCCDO+CH3O<=>C8H13O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +CCCCCGDCGOCCDO+CH3O2<=>C8H13O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +CCCCCGDOGCCCDO+O2<=>C8H13O2XLUMP+HO2 2.000e+13 0.500 42200.05 +CCCCCGDOGCCCDO+OH<=>C8H13O2XLUMP+H2O 3.982e+10 0.760 -340.11 +CCCCCGDOGCCCDO+H<=>C8H13O2XLUMP+H2 4.000e+13 0.000 4200.05 +CCCCCGDOGCCCDO+O<=>C8H13O2XLUMP+OH 5.000e+12 0.000 1789.91 +CCCCCGDOGCCCDO+HO2<=>C8H13O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +CCCCCGDOGCCCDO+CH3<=>C8H13O2XLUMP+CH4 1.700e+12 0.000 8440.01 +CCCCCGDOGCCCDO+CH3O<=>C8H13O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +CCCCCGDOGCCCDO+CH3O2<=>C8H13O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +CCCCCGCDCGOCDO+O2<=>C8H13O2XLUMP+HO2 2.000e+13 0.500 42200.05 +CCCCCGCDCGOCDO+OH<=>C8H13O2XLUMP+H2O 3.982e+10 0.760 -340.11 +CCCCCGCDCGOCDO+H<=>C8H13O2XLUMP+H2 4.000e+13 0.000 4200.05 +CCCCCGCDCGOCDO+O<=>C8H13O2XLUMP+OH 5.000e+12 0.000 1789.91 +CCCCCGCDCGOCDO+HO2<=>C8H13O2XLUMP+H2O2 2.800e+12 0.000 13599.90 +CCCCCGCDCGOCDO+CH3<=>C8H13O2XLUMP+CH4 1.700e+12 0.000 8440.01 +CCCCCGCDCGOCDO+CH3O<=>C8H13O2XLUMP+CH3OH 1.150e+11 0.000 1280.11 +CCCCCGCDCGOCDO+CH3O2<=>C8H13O2XLUMP+CH3O2H 1.000e+12 0.000 9500.00 +CYCCCCGDOGO+H<=>CYCJCCCGDOGO+H2 3.376e+05 2.360 206.98 +CYCCCCGDOGO+O<=>CYCJCCCGDOGO+OH 9.590e+12 0.000 1967.02 +CYCCCCGDOGO+OH<=>CYCJCCCGDOGO+H2O 2.764e+04 2.640 -1918.98 +CYCCCCGDOGO+CH3<=>CYCJCCCGDOGO+CH4 3.690e+00 3.310 4001.91 +CYCCCCGDOGO+HO2<=>CYCJCCCGDOGO+H2O2 4.820e+03 2.550 10530.11 +CYCCCCGDOGO+CH3O2<=>CYCJCCCGDOGO+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGDOGO+CH3O<=>CYCJCCCGDOGO+CH3OH 4.000e+01 2.900 8608.99 +CYCCCGDOGCO+H<=>CYCJCCGDOGCO+H2 3.376e+05 2.360 206.98 +CYCCCGDOGCO+O<=>CYCJCCGDOGCO+OH 9.590e+12 0.000 1967.02 +CYCCCGDOGCO+OH<=>CYCJCCGDOGCO+H2O 2.764e+04 2.640 -1918.98 +CYCCCGDOGCO+CH3<=>CYCJCCGDOGCO+CH4 3.690e+00 3.310 4001.91 +CYCCCGDOGCO+HO2<=>CYCJCCGDOGCO+H2O2 4.820e+03 2.550 10530.11 +CYCCCGDOGCO+CH3O2<=>CYCJCCGDOGCO+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCGDOGCO+CH3O<=>CYCJCCGDOGCO+CH3OH 4.000e+01 2.900 8608.99 +CYCCCGDOGCO+H<=>CYCCCGDOGCJO+H2 3.376e+05 2.360 206.98 +CYCCCGDOGCO+O<=>CYCCCGDOGCJO+OH 9.590e+12 0.000 1967.02 +CYCCCGDOGCO+OH<=>CYCCCGDOGCJO+H2O 2.764e+04 2.640 -1918.98 +CYCCCGDOGCO+CH3<=>CYCCCGDOGCJO+CH4 3.690e+00 3.310 4001.91 +CYCCCGDOGCO+HO2<=>CYCCCGDOGCJO+H2O2 4.820e+03 2.550 10530.11 +CYCCCGDOGCO+CH3O2<=>CYCCCGDOGCJO+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCGDOGCO+CH3O<=>CYCCCGDOGCJO+CH3OH 4.000e+01 2.900 8608.99 +CYCJCCCGDOGO<=>CH2CO+CH2CHO 2.500e+13 0.000 25000.00 +CYCJCCGDOGCO<=>CH2CO+CH2CHO 2.500e+13 0.000 25000.00 +CYCCCGDOGCJO<=>C2H4+CO+HCO 2.500e+13 0.000 25000.00 +CYCCCCGOGCDO+H<=>CYCCCCGOGCJDO+H2 3.376e+05 2.360 206.98 +CYCCCCGOGCDO+O<=>CYCCCCGOGCJDO+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCDO+OH<=>CYCCCCGOGCJDO+H2O 2.764e+04 2.640 -1918.98 +CYCCCCGOGCDO+CH3<=>CYCCCCGOGCJDO+CH4 3.690e+00 3.310 4001.91 +CYCCCCGOGCDO+HO2<=>CYCCCCGOGCJDO+H2O2 4.820e+03 2.550 10530.11 +CYCCCCGOGCDO+CH3O2<=>CYCCCCGOGCJDO+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCDO+CH3O<=>CYCCCCGOGCJDO+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGCCDO+H<=>CYCCCCGOGCCJDO+H2 3.376e+05 2.360 206.98 +CYCCCCGOGCCDO+O<=>CYCCCCGOGCCJDO+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGCCDO+OH<=>CYCCCCGOGCCJDO+H2O 2.764e+04 2.640 -1918.98 +CYCCCCGOGCCDO+CH3<=>CYCCCCGOGCCJDO+CH4 3.690e+00 3.310 4001.91 +CYCCCCGOGCCDO+HO2<=>CYCCCCGOGCCJDO+H2O2 4.820e+03 2.550 10530.11 +CYCCCCGOGCCDO+CH3O2<=>CYCCCCGOGCCJDO+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGCCDO+CH3O<=>CYCCCCGOGCCJDO+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGCJDO=>CH2O+HCCO+C2H4 2.500e+13 0.000 25000.00 +CYCCCCGOGCCJDO<=>CYCCCCJO+CH2CO 2.500e+13 0.000 25000.00 +CYCCCCGOGDC+H<=>CYCCCCGOGDCJ+H2 3.376e+05 2.360 206.98 +CYCCCCGOGDC+O<=>CYCCCCGOGDCJ+OH 9.590e+12 0.000 1967.02 +CYCCCCGOGDC+OH<=>CYCCCCGOGDCJ+H2O 2.764e+04 2.640 -1918.98 +CYCCCCGOGDC+CH3<=>CYCCCCGOGDCJ+CH4 3.690e+00 3.310 4001.91 +CYCCCCGOGDC+HO2=>CYCCCCGOGDCJ+H2O2 4.820e+03 2.550 10530.11 +CYCCCCGOGDC+CH3O2=>CYCCCCGOGDCJ+CH3O2H 4.820e+03 2.550 10530.11 +CYCCCCGOGDC+CH3O<=>CYCCCCGOGDCJ+CH3OH 4.000e+01 2.900 8608.99 +CYCCCCGOGDCJ<=>NXC4H5+CH2O 2.500e+13 0.000 25000.00 +CJCCCGDOGCCCC+O2<=>OOE4X1O2 8.898e+10 0.230 -1580.07 +ODCCCCJCCCC+O2<=>OOE1X4O2 1.039e+15 -0.920 -130.02 +OOE4X1O2<=>OOE4X1D+HO2 1.330e+10 0.930 29799.95 +OOE1X4O2<=>OOE1X3D+HO2 1.330e+10 0.930 29799.95 +OOE4X1D+OH=>PXC3H4+CO+PXC4H9+H2O 3.982e+10 0.760 -340.11 +OOE1X3D+OH=>CO+NXC3H7+C4H6+H2O 3.982e+10 0.760 -340.11 +OOE4X1O2<=>OOE4X1OOHX3 1.002e+11 0.130 19469.89 +OOE1X4O2<=>OOE1X4OOHX2 1.002e+11 0.130 19469.89 +OOE4X1OOHX3+O2<=>OOE4X1OOHX3O2 1.000e+12 0.000 0.00 +OOE1X4OOHX2+O2<=>OOE1X4OOHX2O2 1.000e+12 0.000 0.00 +OOE4X1OOHX3O2<=>OOE4XKET13+OH 2.628e+03 2.400 19900.10 +OOE1X4OOHX2O2<=>OOE1XKET42+OH 4.471e+02 3.100 17500.00 +OOE1XKET42<=>NXC4H9COCH2+2HCO+OH 6.065e+15 0.000 41599.90 +OOE4XKET13<=>NXC4H9CO+C3H4O2+OH 6.065e+15 0.000 41599.90 +C3H4O2+OH<=>CH2CO+HCO+H2O 3.982e+10 0.760 -340.11 +BTHFX2OOHX3O2<=>DHFX34X2OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX2OOHX4O2<=>DHFX34X2OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX2OOHX4O2<=>DHFX45X2OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX2OOHX5O2<=>DHFX45X2OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX3OOHX4O2<=>DHFX45X3OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX3OOHX5O2<=>DHFX45X3OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX4OOHX2O2<=>DHFX23X4OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX4OOHX3O2<=>DHFX23X4OOH+HO2 6.650e+09 0.930 29799.95 +BTHFX5OOHX3O2<=>DHFX23X5OOH+HO2 6.650e+09 0.930 29799.95 +BTHFX5OOHX3O2<=>DHFX34X5OOH+HO2 1.330e+10 0.930 29799.95 +BTHFX5OOHX4O2<=>DHFX34X5OOH+HO2 1.330e+10 0.930 29799.95 +DHFX34X2OOH<=>DHFX34X2O+OH 6.065e+15 0.000 41599.90 +DHFX45X2OOH<=>DHFX45X2O+OH 6.065e+15 0.000 41599.90 +DHFX45X3OOH<=>DHFX45X3O+OH 6.065e+15 0.000 41599.90 +DHFX23X4OOH<=>DHFX23X4O+OH 6.065e+15 0.000 41599.90 +DHFX23X5OOH<=>DHFX23X5O+OH 6.065e+15 0.000 41599.90 +DHFX34X5OOH<=>DHFX34X5O+OH 6.065e+15 0.000 41599.90 +NXC4H9CO+C2H2+CH2O<=>DHFX34X2O 1.000e+11 0.000 11900.10 +NXC4H9CO+C2H2+CH2O<=>DHFX45X2O 1.000e+11 0.000 11900.10 +NXC4H9CO+C2H2+CH2O<=>DHFX45X3O 1.000e+11 0.000 11900.10 +NXC4H9CO+C2H2+CH2O<=>DHFX23X4O 1.000e+11 0.000 11900.10 +NXC4H9CO+C2H2+CH2O<=>DHFX23X5O 1.000e+11 0.000 11900.10 +NXC4H9CO+C2H2+CH2O<=>DHFX34X5O 1.000e+11 0.000 11900.10 +END diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chthermo b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chthermo new file mode 100644 index 0000000..900d3cd --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chthermo @@ -0,0 +1,1698 @@ +THERMO + 300.000 1000.000 5000.000 +BTHFX2 000000C 8H 16O 1 G 300.00 5000.00 1000.00 1 + 2.71266031E+01 3.69058018E-02-1.26644577E-05 1.97098550E-09-1.14561014E-13 2 +-4.91393848E+04-1.20093229E+02-9.95096427E+00 1.23702277E-01-8.90492585E-05 3 + 3.19299101E-08-4.52260415E-12-3.64557449E+04 7.86782051E+01 4 +N2 000000N 2 G 300.00 5000.00 1000.00 1 + 2.92664000E+00 1.48797680E-03-5.68476000E-07 1.00970380E-10-6.75335100E-15 2 +-9.22797700E+02 5.98052800E+00 3.29867700E+00 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1.66828255E-09-9.85398150E-14 2 +-4.00826633E+04-1.31345118E+02-2.06780683E+00 9.79252401E-02-5.73763241E-05 3 + 1.31185989E-08-4.69001454E-13-2.74268594E+04 5.41094177E+01 4 diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chtrans b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chtrans new file mode 100644 index 0000000..2a9345b --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chtrans @@ -0,0 +1,425 @@ +#SpecName Dummy eps/k sigma Dummy Dummy Dummy +BTHFX2 0 393.465 6.761 0.000 0.000 0.000 +N2 0 97.530 3.621 0.000 0.000 0.000 +H 0 145.000 2.050 0.000 0.000 0.000 +O2 0 107.400 3.458 0.000 0.000 0.000 +O 0 80.000 2.750 0.000 0.000 0.000 +OH 0 80.000 2.750 0.000 0.000 0.000 +H2 0 38.000 2.920 0.000 0.000 0.000 +H2O 0 572.400 2.605 0.000 0.000 0.000 +AR 0 136.500 3.330 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 +HO2 0 107.400 3.458 0.000 0.000 0.000 +H2O2 0 107.400 3.458 0.000 0.000 0.000 +CO 0 98.100 3.650 0.000 0.000 0.000 +CO2 0 244.000 3.763 0.000 0.000 0.000 +HCO 0 498.000 3.590 0.000 0.000 0.000 +C 0 71.400 3.298 0.000 0.000 0.000 +CH 0 80.000 2.750 0.000 0.000 0.000 +TXCH2 0 144.000 3.800 0.000 0.000 0.000 +CH3 0 144.000 3.800 0.000 0.000 0.000 +CH2O 0 498.000 3.590 0.000 0.000 0.000 +HCCO 0 150.000 2.500 0.000 0.000 0.000 +C2H 0 209.000 4.100 0.000 0.000 0.000 +CH2CO 0 436.000 3.970 0.000 0.000 0.000 +C2H2 0 209.000 4.100 0.000 0.000 0.000 +SXCH2 0 144.000 3.800 0.000 0.000 0.000 +CH3OH 0 481.800 3.626 0.000 0.000 0.000 +CH2OH 0 417.000 3.690 0.000 0.000 0.000 +CH3O 0 417.000 3.690 0.000 0.000 0.000 +CH4 0 141.400 3.746 0.000 0.000 0.000 +CH3O2 0 481.800 3.626 0.000 0.000 0.000 +C2H3 0 209.000 4.100 0.000 0.000 0.000 +C2H4 0 280.800 3.971 0.000 0.000 0.000 +C2H5 0 252.300 4.302 0.000 0.000 0.000 +HCCOH 0 436.000 3.970 0.000 0.000 0.000 +CH2CHO 0 436.000 3.970 0.000 0.000 0.000 +CH3CHO 0 436.000 3.970 0.000 0.000 0.000 +H2C2 0 209.000 4.100 0.000 0.000 0.000 +C2H5O 0 470.600 4.410 0.000 0.000 0.000 +NXC3H7 0 266.800 4.982 0.000 0.000 0.000 +C2H6 0 252.300 4.302 0.000 0.000 0.000 +C3H8 0 266.800 4.982 0.000 0.000 0.000 +C3H6 0 266.800 4.982 0.000 0.000 0.000 +C3H3 0 252.000 4.760 0.000 0.000 0.000 +PXC3H4 0 252.000 4.760 0.000 0.000 0.000 +AXC3H4 0 252.000 4.760 0.000 0.000 0.000 +SXC3H5 0 266.800 4.982 0.000 0.000 0.000 +NXC4H3 0 357.000 5.180 0.000 0.000 0.000 +C2H3CHO 0 428.800 4.958 0.000 0.000 0.000 +AXC3H5 0 266.800 4.982 0.000 0.000 0.000 +C2O 0 232.400 3.828 0.000 0.000 0.000 +C4H4 0 357.000 5.180 0.000 0.000 0.000 +C3H2 0 209.000 4.100 0.000 0.000 0.000 +C3H2O 0 252.000 4.760 0.000 0.000 0.000 +C4H2 0 357.000 5.180 0.000 0.000 0.000 +IXC4H3 0 357.000 5.180 0.000 0.000 0.000 +TXC3H5 0 266.800 4.982 0.000 0.000 0.000 +C3H5O 0 411.000 4.820 0.000 0.000 0.000 +C4H 0 357.000 5.180 0.000 0.000 0.000 +C8H2 0 495.300 5.680 0.000 0.000 0.000 +C6H2 0 495.300 5.680 0.000 0.000 0.000 +C4H6 0 357.000 5.180 0.000 0.000 0.000 +NXC4H5 0 357.000 5.180 0.000 0.000 0.000 +IXC4H5 0 357.000 5.180 0.000 0.000 0.000 +A1XC6H6 0 464.800 5.290 0.000 0.000 0.000 +OCHO 0 481.800 3.626 0.000 0.000 0.000 +HOCHO 0 481.800 3.626 0.000 0.000 0.000 +HOCH2O 0 481.800 3.626 0.000 0.000 0.000 +CH3O2H 0 481.800 3.626 0.000 0.000 0.000 +O2CHO 0 403.204 4.792 0.000 0.000 0.000 +HO2CHO 0 407.054 4.818 0.000 0.000 0.000 +C2H4O2H 0 403.365 4.793 0.000 0.000 0.000 +C2H3O1X2 0 329.328 4.271 0.000 0.000 0.000 +CH3CO 0 329.328 4.271 0.000 0.000 0.000 +C2H4OH 0 470.600 4.410 0.000 0.000 0.000 +CH3CO2 0 395.000 4.037 0.000 0.000 0.000 +C2H5O2 0 403.365 4.793 0.000 0.000 0.000 +CH3CO3 0 454.613 5.131 0.000 0.000 0.000 +CH3CO3H 0 458.145 5.153 0.000 0.000 0.000 +HOC2H4O2 0 443.200 4.120 0.000 0.000 0.000 +C2H5OH 0 470.600 4.410 0.000 0.000 0.000 +CH3CHOH 0 470.600 4.410 0.000 0.000 0.000 +CYCCCCJO 0 440.584 5.040 0.000 0.000 0.000 +THFXC4H8O 0 444.197 5.063 0.000 0.000 0.000 +CYCCCJCO 0 440.584 5.040 0.000 0.000 0.000 +CYCCCGO2GCO 0 546.562 5.698 0.000 0.000 0.000 +CYCCCGO2HGCO 0 549.655 5.716 0.000 0.000 0.000 +CYCCCDCO 0 436.950 5.016 0.000 0.000 0.000 +CYCCDCCO 0 436.950 5.016 0.000 0.000 0.000 +C3H6CHOX1 0 440.584 5.040 0.000 0.000 0.000 +C4H7O1X4 0 440.584 5.040 0.000 0.000 0.000 +CYCCJCDCO 0 433.294 4.992 0.000 0.000 0.000 +CYCCCGOHGCJO 0 495.630 5.389 0.000 0.000 0.000 +HCOHCO 0 391.655 4.713 0.000 0.000 0.000 +C2H3CHCHO 0 433.294 4.992 0.000 0.000 0.000 +SXC3H5CHO 0 436.950 5.016 0.000 0.000 0.000 +CYC3H5GCHOG 0 436.950 5.016 0.000 0.000 0.000 +SXC3H5CO 0 433.294 4.992 0.000 0.000 0.000 +C5H9OX5 0 489.084 5.348 0.000 0.000 0.000 +MTHFX2 0 492.434 5.369 0.000 0.000 0.000 +C5H9OX4 0 489.084 5.348 0.000 0.000 0.000 +C5H9OX3 0 489.084 5.348 0.000 0.000 0.000 +C5H9OX2 0 489.084 5.348 0.000 0.000 0.000 +C5H9OX1 0 489.084 5.348 0.000 0.000 0.000 +C4H8X1 0 384.039 4.661 0.000 0.000 0.000 +CH3COCH3 0 391.819 4.715 0.000 0.000 0.000 +CJCCOCDC 0 489.084 5.348 0.000 0.000 0.000 +C2H3OCH2 0 387.860 4.687 0.000 0.000 0.000 +OJCCCCDC 0 489.084 5.348 0.000 0.000 0.000 +C4H71X4 0 380.022 4.633 0.000 0.000 0.000 +CJCOCGDCGC 0 489.084 5.348 0.000 0.000 0.000 +CH3COCH2 0 387.860 4.687 0.000 0.000 0.000 +CJCCCGDOGC 0 489.084 5.348 0.000 0.000 0.000 +CJOCGCGCDC 0 489.084 5.348 0.000 0.000 0.000 +C4H71X3 0 380.022 4.633 0.000 0.000 0.000 +OJCCCDCC 0 489.084 5.348 0.000 0.000 0.000 +C4H72X1 0 380.022 4.633 0.000 0.000 0.000 +CDCCCGCGOJ 0 489.084 5.348 0.000 0.000 0.000 +CDCCOCJC 0 489.084 5.348 0.000 0.000 0.000 +CDCOCGCJGC 0 489.084 5.348 0.000 0.000 0.000 +ODCCCCJC 0 489.084 5.348 0.000 0.000 0.000 +C4H7O 0 440.584 5.040 0.000 0.000 0.000 +CYCCCDCGCGO 0 485.716 5.327 0.000 0.000 0.000 +CYCCDCCGCGO 0 485.716 5.327 0.000 0.000 0.000 +CYCDCCCGCGO 0 485.716 5.327 0.000 0.000 0.000 +CYCDCCJCGCGO 0 482.331 5.306 0.000 0.000 0.000 +CYCJCGOHGCCGCGO 0 540.467 5.661 0.000 0.000 0.000 +C3H5CHCHO 0 482.331 5.306 0.000 0.000 0.000 +C7H14X1 0 531.297 5.606 0.000 0.000 0.000 +C7H131X3 0 528.126 5.587 0.000 0.000 0.000 +PXC4H9 0 388.026 4.689 0.000 0.000 0.000 +C7H133X1 0 528.126 5.587 0.000 0.000 0.000 +C5H91X1 0 433.447 4.993 0.000 0.000 0.000 +C6H12X1 0 485.857 5.328 0.000 0.000 0.000 +C5H10X1 0 437.102 5.017 0.000 0.000 0.000 +C5H91X3 0 433.447 4.993 0.000 0.000 0.000 +C2H3OH 0 333.779 4.304 0.000 0.000 0.000 +CH2CCH2OH 0 387.860 4.687 0.000 0.000 0.000 +C3H5OH 0 391.819 4.715 0.000 0.000 0.000 +IXC4H7OH 0 444.197 5.063 0.000 0.000 0.000 +NXC4H9CHO 0 492.434 5.369 0.000 0.000 0.000 +NXC4H9CO 0 489.084 5.348 0.000 0.000 0.000 +AXC3H5CHO 0 436.950 5.016 0.000 0.000 0.000 +AXC3H5CO 0 433.294 4.992 0.000 0.000 0.000 +NXC4H9COCH3 0 537.467 5.643 0.000 0.000 0.000 +NXC4H9COCH2 0 534.323 5.625 0.000 0.000 0.000 +NXC3H7CHO 0 444.197 5.063 0.000 0.000 0.000 +NXC3H7CO 0 440.584 5.040 0.000 0.000 0.000 +C2H5CHO 0 391.819 4.715 0.000 0.000 0.000 +C2H5CO 0 387.860 4.687 0.000 0.000 0.000 +C4H7CHO1X4 0 485.716 5.327 0.000 0.000 0.000 +C4H7CO1X4 0 482.331 5.306 0.000 0.000 0.000 +C2H3CO 0 379.854 4.632 0.000 0.000 0.000 +SXC4H9 0 388.026 4.689 0.000 0.000 0.000 +PXC4H9O2 0 502.252 5.430 0.000 0.000 0.000 +SXC4H9O2 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH1X2 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH1X3 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH1X4 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH2X1 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH2X3 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH2X4 0 502.252 5.430 0.000 0.000 0.000 +C4H8X2 0 384.039 4.661 0.000 0.000 0.000 +C4H8O1X2 0 444.197 5.063 0.000 0.000 0.000 +C4H8O1X3 0 444.197 5.063 0.000 0.000 0.000 +C4H8O1X4 0 444.197 5.063 0.000 0.000 0.000 +C4H8O2X3 0 444.197 5.063 0.000 0.000 0.000 +C4H8OOH1X1 0 502.252 5.430 0.000 0.000 0.000 +C4H8OOH2X2 0 502.252 5.430 0.000 0.000 0.000 +C2H5COCH3 0 444.197 5.063 0.000 0.000 0.000 +C4H8OOH1X2O2 0 600.078 6.009 0.000 0.000 0.000 +C4H8OOH1X3O2 0 600.078 6.009 0.000 0.000 0.000 +C4H8OOH1X4O2 0 600.078 6.009 0.000 0.000 0.000 +C4H8OOH2X1O2 0 600.078 6.009 0.000 0.000 0.000 +C4H8OOH2X3O2 0 600.078 6.009 0.000 0.000 0.000 +C4H8OOH2X4O2 0 600.078 6.009 0.000 0.000 0.000 +NC4KET12 0 549.655 5.716 0.000 0.000 0.000 +NC4KET13 0 549.655 5.716 0.000 0.000 0.000 +NC4KET14 0 549.655 5.716 0.000 0.000 0.000 +NC4KET21 0 549.655 5.716 0.000 0.000 0.000 +NC4KET23 0 549.655 5.716 0.000 0.000 0.000 +NC4KET24 0 549.655 5.716 0.000 0.000 0.000 +CH2CH2CHO 0 387.860 4.687 0.000 0.000 0.000 +BTHFRX2 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX3 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX4 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX5 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX6 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX7 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX8 0 389.957 6.694 0.000 0.000 0.000 +BTHFRX9 0 389.957 6.694 0.000 0.000 0.000 +CJCOCGDCGCCCC 0 352.591 6.898 0.000 0.000 0.000 +CJCCCGDOGCCCC 0 354.003 7.066 0.000 0.000 0.000 +CJOCGCCCCGCDC 0 353.854 6.887 0.000 0.000 0.000 +OJCCCDCCCCC 0 308.706 7.272 0.000 0.000 0.000 +CDCCCGCCCCGOJ 0 309.245 7.221 0.000 0.000 0.000 +CDCCOCJCCCC 0 344.771 6.922 0.000 0.000 0.000 +CDCOCGCJGC4 0 617.392 6.107 0.000 0.000 0.000 +ODCCCCJCCCC 0 341.875 7.028 0.000 0.000 0.000 +CJCCOCDCCCC 0 354.730 6.937 0.000 0.000 0.000 +OJCCCCDCCCC 0 308.706 7.272 0.000 0.000 0.000 +CYCCCCGOGCDC 0 395.106 5.934 0.000 0.000 0.000 +CYCCCCGOGCCDC 0 397.991 6.285 0.000 0.000 0.000 +CYCCCDCGCCCCGO 0 395.077 6.694 0.000 0.000 0.000 +CYCCDCCGCCCCGO 0 394.509 6.675 0.000 0.000 0.000 +CYCDCCCGCCCCGO 0 394.509 6.675 0.000 0.000 0.000 +CYCCCCGOGCDCCC 0 411.229 6.652 0.000 0.000 0.000 +CYCCCCGOGCCDCC 0 411.229 6.652 0.000 0.000 0.000 +CYCCCCGOGCCCDC 0 399.929 6.640 0.000 0.000 0.000 +CYCDCCJCGCCCCGO 0 390.972 6.607 0.000 0.000 0.000 +CYCCCCGOGCDCCJC 0 407.635 6.583 0.000 0.000 0.000 +CYCCCCGOGCDCJ 0 391.785 5.864 0.000 0.000 0.000 +CYCCCCGOGCJCDC 0 394.568 6.216 0.000 0.000 0.000 +CYCJCGOHGCCGC4GO 0 661.311 6.350 0.000 0.000 0.000 +C6H11CHCHO 0 356.953 6.913 0.000 0.000 0.000 +BTHFRX2O2 0 332.229 7.229 0.000 0.000 0.000 +BTHFRX3O2 0 324.797 7.421 0.000 0.000 0.000 +BTHFRX4O2 0 324.797 7.421 0.000 0.000 0.000 +BTHFRX5O2 0 324.797 7.421 0.000 0.000 0.000 +BTHFRX6O2 0 328.698 7.331 0.000 0.000 0.000 +BTHFRX7O2 0 328.698 7.331 0.000 0.000 0.000 +BTHFRX8O2 0 328.698 7.331 0.000 0.000 0.000 +BTHFRX9O2 0 319.504 7.380 0.000 0.000 0.000 +BTHFRX2O 0 341.115 7.027 0.000 0.000 0.000 +BTHFRX3O 0 332.849 7.215 0.000 0.000 0.000 +BTHFRX4O 0 332.849 7.215 0.000 0.000 0.000 +BTHFRX5O 0 332.849 7.215 0.000 0.000 0.000 +BTHFRX6O 0 337.232 7.127 0.000 0.000 0.000 +BTHFRX7O 0 337.232 7.127 0.000 0.000 0.000 +BTHFRX8O 0 337.232 7.127 0.000 0.000 0.000 +BTHFRX9O 0 327.738 7.173 0.000 0.000 0.000 +BTHFX2OOHX6 0 332.229 7.229 0.000 0.000 0.000 +BTHFX7OOHX6 0 328.698 7.331 0.000 0.000 0.000 +BTHFX2OOHX3 0 332.229 7.229 0.000 0.000 0.000 +BTHFX3OOHX4 0 324.797 7.421 0.000 0.000 0.000 +BTHFX4OOHX3 0 324.797 7.421 0.000 0.000 0.000 +BTHFX5OOHX4 0 324.797 7.421 0.000 0.000 0.000 +BTHFX6OOHX7 0 328.698 7.331 0.000 0.000 0.000 +BTHFX7OOHX8 0 328.698 7.331 0.000 0.000 0.000 +BTHFX8OOHX7 0 328.698 7.331 0.000 0.000 0.000 +BTHFX9OOHX8 0 319.504 7.380 0.000 0.000 0.000 +BTHFX4OOHX5 0 324.797 7.421 0.000 0.000 0.000 +BTHFX3OOHX2 0 324.797 7.421 0.000 0.000 0.000 +BTHFX6OOHX2 0 328.698 7.331 0.000 0.000 0.000 +BTHFX7OOHX9 0 328.698 7.331 0.000 0.000 0.000 +BTHFX3OOHX6 0 324.797 7.421 0.000 0.000 0.000 +BTHFX8OOHX6 0 328.698 7.331 0.000 0.000 0.000 +BTHFX2OOHX4 0 332.229 7.229 0.000 0.000 0.000 +BTHFX2OOHX7 0 332.229 7.229 0.000 0.000 0.000 +BTHFX5OOHX3 0 324.797 7.421 0.000 0.000 0.000 +BTHFX6OOHX8 0 328.698 7.331 0.000 0.000 0.000 +BTHFX6OOHX3 0 328.698 7.331 0.000 0.000 0.000 +BTHFX9OOHX7 0 319.504 7.380 0.000 0.000 0.000 +BTHFX2OOHX5 0 332.229 7.229 0.000 0.000 0.000 +BTHFX3OOHX5 0 324.797 7.421 0.000 0.000 0.000 +BTHFX4OOHX2 0 324.797 7.421 0.000 0.000 0.000 +BTHFX5OOHX2 0 324.797 7.421 0.000 0.000 0.000 +BTHFX7OOHX2 0 328.698 7.331 0.000 0.000 0.000 +BTHFX6OOHX9 0 328.698 7.331 0.000 0.000 0.000 +BTHFX4OOHX6 0 324.797 7.421 0.000 0.000 0.000 +BTHFX9OOHX6 0 319.504 7.380 0.000 0.000 0.000 +BTHFX2OOHX8 0 332.229 7.229 0.000 0.000 0.000 +BTHFX3OOHX7 0 324.797 7.421 0.000 0.000 0.000 +BTHFX5OOHX6 0 324.797 7.421 0.000 0.000 0.000 +BTHFX6OOHX4 0 328.698 7.331 0.000 0.000 0.000 +BTHFX7OOHX3 0 328.698 7.331 0.000 0.000 0.000 +BTHFX6OOHX5 0 328.698 7.331 0.000 0.000 0.000 +BTHFX8OOHX2 0 328.698 7.331 0.000 0.000 0.000 +BTHFX2OOHX9 0 332.229 7.229 0.000 0.000 0.000 +BTHFX3OOHX8 0 324.797 7.421 0.000 0.000 0.000 +BTHFX4OOHX7 0 324.797 7.421 0.000 0.000 0.000 +BTHFX5OOHX7 0 324.797 7.421 0.000 0.000 0.000 +BTHFX7OOHX4 0 328.698 7.331 0.000 0.000 0.000 +BTHFX8OOHX3 0 328.698 7.331 0.000 0.000 0.000 +BTHFX7OOHX5 0 328.698 7.331 0.000 0.000 0.000 +BTHFX9OOHX2 0 319.504 7.380 0.000 0.000 0.000 +CYCCCCGDCCCCGO 0 403.362 6.682 0.000 0.000 0.000 +BTHFRX2O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX3O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX4O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX5O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX6O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX7O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX8O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFRX9O2H 0 705.790 6.590 0.000 0.000 0.000 +BTHFXCEX12 0 658.607 6.335 0.000 0.000 0.000 +BTHFXCEX13 0 658.607 6.335 0.000 0.000 0.000 +BTHFXCEX14 0 658.607 6.335 0.000 0.000 0.000 +BTHFXCEX15 0 658.607 6.335 0.000 0.000 0.000 +CCCCCGDOGOCCDC 0 351.413 7.302 0.000 0.000 0.000 +CCCCCGDOGCCCDO 0 351.413 7.302 0.000 0.000 0.000 +CYCCCCGDOGO 0 415.550 5.576 0.000 0.000 0.000 +CCCCCGCDOGOCDC 0 351.413 7.302 0.000 0.000 0.000 +CCCCDCOCCCDO 0 351.413 7.302 0.000 0.000 0.000 +CCCCCGDCGOCCDO 0 351.413 7.302 0.000 0.000 0.000 +CCCCCGCDCGOCDO 0 351.413 7.302 0.000 0.000 0.000 +CYCCCCGOGCDO 0 387.689 5.811 0.000 0.000 0.000 +CYCCCCGOGDC 0 384.891 5.607 0.000 0.000 0.000 +CYCCCCGOGCCDO 0 388.702 6.172 0.000 0.000 0.000 +BTHFX2OOHX3O2 0 259.342 8.028 0.000 0.000 0.000 +BTHFX2OOHX4O2 0 259.342 8.028 0.000 0.000 0.000 +BTHFX2OOHX5O2 0 259.342 8.028 0.000 0.000 0.000 +BTHFX2OOHX6O2 0 260.272 7.923 0.000 0.000 0.000 +BTHFX2OOHX7O2 0 260.272 7.923 0.000 0.000 0.000 +BTHFX2OOHX8O2 0 260.272 7.923 0.000 0.000 0.000 +BTHFX2OOHX9O2 0 253.622 7.981 0.000 0.000 0.000 +BTHFX3OOHX2O2 0 259.342 8.028 0.000 0.000 0.000 +BTHFX3OOHX4O2 0 257.632 8.240 0.000 0.000 0.000 +BTHFX3OOHX5O2 0 257.632 8.240 0.000 0.000 0.000 +BTHFX3OOHX6O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX3OOHX7O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX3OOHX8O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX4OOHX2O2 0 259.342 8.028 0.000 0.000 0.000 +BTHFX4OOHX3O2 0 257.632 8.240 0.000 0.000 0.000 +BTHFX4OOHX5O2 0 257.632 8.240 0.000 0.000 0.000 +BTHFX4OOHX6O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX4OOHX7O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX5OOHX2O2 0 259.342 8.028 0.000 0.000 0.000 +BTHFX5OOHX3O2 0 257.632 8.240 0.000 0.000 0.000 +BTHFX5OOHX4O2 0 257.632 8.240 0.000 0.000 0.000 +BTHFX5OOHX6O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX5OOHX7O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX6OOHX2O2 0 260.272 7.923 0.000 0.000 0.000 +BTHFX6OOHX3O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX6OOHX4O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX6OOHX5O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX6OOHX7O2 0 259.309 8.037 0.000 0.000 0.000 +BTHFX6OOHX8O2 0 259.309 8.037 0.000 0.000 0.000 +BTHFX6OOHX9O2 0 252.869 8.094 0.000 0.000 0.000 +BTHFX7OOHX2O2 0 260.272 7.923 0.000 0.000 0.000 +BTHFX7OOHX3O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX7OOHX4O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX7OOHX5O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX7OOHX6O2 0 259.309 8.037 0.000 0.000 0.000 +BTHFX7OOHX8O2 0 259.309 8.037 0.000 0.000 0.000 +BTHFX7OOHX9O2 0 252.869 8.094 0.000 0.000 0.000 +BTHFX8OOHX2O2 0 260.272 7.923 0.000 0.000 0.000 +BTHFX8OOHX3O2 0 258.452 8.139 0.000 0.000 0.000 +BTHFX8OOHX6O2 0 259.309 8.037 0.000 0.000 0.000 +BTHFX8OOHX7O2 0 259.309 8.037 0.000 0.000 0.000 +BTHFX9OOHX2O2 0 253.622 7.981 0.000 0.000 0.000 +BTHFX9OOHX6O2 0 252.869 8.094 0.000 0.000 0.000 +BTHFX9OOHX7O2 0 252.869 8.094 0.000 0.000 0.000 +BTHFX9OOHX8O2 0 252.869 8.094 0.000 0.000 0.000 +BTHFIKET3 0 294.230 7.905 0.000 0.000 0.000 +BTHFIKET4 0 338.245 6.147 0.000 0.000 0.000 +BTHFIKET5 0 304.187 7.791 0.000 0.000 0.000 +BTHFIKET6 0 323.847 6.233 0.000 0.000 0.000 +BTHFIKET7 0 322.158 6.634 0.000 0.000 0.000 +BTHFIKET8 0 344.826 6.379 0.000 0.000 0.000 +BTHFIKET9 0 343.511 6.767 0.000 0.000 0.000 +BTHFKET6X7 0 327.558 7.576 0.000 0.000 0.000 +BTHFKET9X8 0 316.322 7.549 0.000 0.000 0.000 +BTHFKET3X4 0 337.114 7.794 0.000 0.000 0.000 +BTHFKET4X3 0 337.114 7.794 0.000 0.000 0.000 +BTHFKET4X5 0 337.114 7.794 0.000 0.000 0.000 +BTHFKET7X6 0 327.558 7.576 0.000 0.000 0.000 +BTHFKET7X8 0 327.558 7.576 0.000 0.000 0.000 +BTHFKET8X7 0 327.558 7.576 0.000 0.000 0.000 +BTHFKET6X2 0 330.689 7.468 0.000 0.000 0.000 +BTHFKET5X4 0 337.114 7.794 0.000 0.000 0.000 +BTHFKET3X2 0 343.773 7.590 0.000 0.000 0.000 +BTHFKET9X7 0 316.322 7.549 0.000 0.000 0.000 +BTHFKET6X3 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET6X8 0 327.558 7.576 0.000 0.000 0.000 +BTHFKET3X5 0 337.114 7.794 0.000 0.000 0.000 +BTHFKET3X6 0 340.493 7.697 0.000 0.000 0.000 +BTHFKET8X6 0 327.558 7.576 0.000 0.000 0.000 +BTHFKET7X2 0 330.689 7.468 0.000 0.000 0.000 +BTHFKET4X2 0 343.773 7.590 0.000 0.000 0.000 +BTHFKET7X9 0 318.394 7.629 0.000 0.000 0.000 +BTHFKET5X2 0 343.773 7.590 0.000 0.000 0.000 +BTHFKET5X3 0 337.114 7.794 0.000 0.000 0.000 +BTHFKET6X4 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET6X5 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET6X9 0 318.394 7.629 0.000 0.000 0.000 +BTHFKET9X6 0 316.322 7.549 0.000 0.000 0.000 +BTHFKET3X7 0 340.493 7.697 0.000 0.000 0.000 +BTHFKET4X6 0 340.493 7.697 0.000 0.000 0.000 +BTHFKET7X3 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET8X2 0 330.689 7.468 0.000 0.000 0.000 +BTHFKET5X6 0 340.493 7.697 0.000 0.000 0.000 +BTHFKET9X2 0 319.252 7.441 0.000 0.000 0.000 +BTHFKET8X3 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET3X8 0 340.493 7.697 0.000 0.000 0.000 +BTHFKET4X7 0 340.493 7.697 0.000 0.000 0.000 +BTHFKET7X4 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET7X5 0 324.305 7.673 0.000 0.000 0.000 +BTHFKET5X7 0 340.493 7.697 0.000 0.000 0.000 +NXC4H9CHCO 0 531.165 5.606 0.000 0.000 0.000 +CYCCCGDOGCJO 0 328.022 5.541 0.000 0.000 0.000 +CYCJCCGDOGCO 0 411.637 5.499 0.000 0.000 0.000 +CYCJCCCGDOGO 0 411.637 5.499 0.000 0.000 0.000 +C5H8O2XLUMP 0 349.798 6.183 0.000 0.000 0.000 +CYCCCCGOGCJDO 0 383.922 5.737 0.000 0.000 0.000 +C4H6O2XLUMP 0 348.176 5.816 0.000 0.000 0.000 +CYCCCCGOGCCJDO 0 384.864 6.099 0.000 0.000 0.000 +C5H7O2XLUMP 0 346.094 6.112 0.000 0.000 0.000 +C4H5O2XLUMP 0 308.260 5.908 0.000 0.000 0.000 +C8H13O2XLUMP 0 304.751 7.407 0.000 0.000 0.000 +CYCCCGDOGCO 0 415.550 5.576 0.000 0.000 0.000 +CYCCCCGOGDCJ 0 381.587 5.536 0.000 0.000 0.000 +OOE4X1O2 0 703.211 6.576 0.000 0.000 0.000 +OOE1X4O2 0 703.211 6.576 0.000 0.000 0.000 +OOE4X1D 0 614.550 6.091 0.000 0.000 0.000 +OOE1X3D 0 614.550 6.091 0.000 0.000 0.000 +OOE4X1OOHX3 0 703.211 6.576 0.000 0.000 0.000 +OOE1X4OOHX2 0 703.211 6.576 0.000 0.000 0.000 +OOE4X1OOHX3O2 0 782.027 6.986 0.000 0.000 0.000 +OOE1X4OOHX2O2 0 782.027 6.986 0.000 0.000 0.000 +OOE4XKET13 0 740.892 6.774 0.000 0.000 0.000 +OOE1XKET42 0 740.892 6.774 0.000 0.000 0.000 +C3H4O2 0 444.047 5.062 0.000 0.000 0.000 +DHFX34X2OOH 0 700.625 6.562 0.000 0.000 0.000 +DHFX45X2OOH 0 700.625 6.562 0.000 0.000 0.000 +DHFX45X3OOH 0 700.625 6.562 0.000 0.000 0.000 +DHFX23X4OOH 0 700.625 6.562 0.000 0.000 0.000 +DHFX23X5OOH 0 700.625 6.562 0.000 0.000 0.000 +DHFX34X5OOH 0 700.625 6.562 0.000 0.000 0.000 +DHFX34X2O 0 655.895 6.320 0.000 0.000 0.000 +DHFX45X2O 0 655.895 6.320 0.000 0.000 0.000 +DHFX45X3O 0 655.895 6.320 0.000 0.000 0.000 +DHFX23X4O 0 655.895 6.320 0.000 0.000 0.000 +DHFX23X5O 0 655.895 6.320 0.000 0.000 0.000 +DHFX34X5O 0 655.895 6.320 0.000 0.000 0.000 diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated (copy).yaml b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated (copy).yaml new file mode 100644 index 0000000..4d0aac9 --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated (copy).yaml @@ -0,0 +1,8704 @@ +generator: ck2yaml +input-files: [Base_2BTHF.chmech, Base_2BTHF.chthermo] +cantera-version: 2.6.0 +date: Wed, 21 Feb 2024 12:07:03 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, O, N, Ar, He] + species: [BTHFX2, N2, H, O2, O, OH, H2, H2O, AR, HE, HO2, H2O2, CO, CO2, + HCO, C, CH, TXCH2, CH3, CH2O, HCCO, C2H, CH2CO, C2H2, SXCH2, CH3OH, + CH2OH, CH3O, CH4, CH3O2, C2H3, C2H4, C2H5, HCCOH, CH2CHO, CH3CHO, H2C2, + C2H5O, NXC3H7, C2H6, C3H8, C3H6, C3H3, PXC3H4, AXC3H4, SXC3H5, NXC4H3, + C2H3CHO, AXC3H5, C2O, C4H4, C3H2, C3H2O, C4H2, IXC4H3, TXC3H5, C3H5O, + C4H, C8H2, C6H2, C4H6, NXC4H5, IXC4H5, A1XC6H6, OCHO, HOCHO, HOCH2O, + CH3O2H, O2CHO, HO2CHO, C2H4O2H, C2H3O1X2, CH3CO, C2H4OH, CH3CO2, C2H5O2, + CH3CO3, CH3CO3H, HOC2H4O2, C2H5OH, CH3CHOH, CYCCCCJO, THFXC4H8O, CYCCCJCO, + CYCCCGO2GCO, CYCCCGO2HGCO, CYCCCDCO, CYCCDCCO, C3H6CHOX1, C4H7O1X4, + CYCCJCDCO, CYCCCGOHGCJO, HCOHCO, C2H3CHCHO, SXC3H5CHO, CYC3H5GCHOG, + SXC3H5CO, C5H9OX5, MTHFX2, C5H9OX4, C5H9OX3, C5H9OX2, C5H9OX1, C4H8X1, + CH3COCH3, CJCCOCDC, C2H3OCH2, OJCCCCDC, C4H71X4, CJCOCGDCGC, CH3COCH2, + CJCCCGDOGC, CJOCGCGCDC, C4H71X3, OJCCCDCC, C4H72X1, CDCCCGCGOJ, CDCCOCJC, + CDCOCGCJGC, ODCCCCJC, C4H7O, CYCCCDCGCGO, CYCCDCCGCGO, CYCDCCCGCGO, + CYCDCCJCGCGO, CYCJCGOHGCCGCGO, C3H5CHCHO, C7H14X1, C7H131X3, PXC4H9, + C7H133X1, C5H91X1, C6H12X1, C5H10X1, C5H91X3, C2H3OH, CH2CCH2OH, C3H5OH, + IXC4H7OH, NXC4H9CHO, NXC4H9CO, AXC3H5CHO, AXC3H5CO, NXC4H9COCH3, NXC4H9COCH2, + NXC3H7CHO, NXC3H7CO, C2H5CHO, C2H5CO, C4H7CHO1X4, C4H7CO1X4, C2H3CO, + SXC4H9, PXC4H9O2, SXC4H9O2, C4H8OOH1X2, C4H8OOH1X3, C4H8OOH1X4, C4H8OOH2X1, + C4H8OOH2X3, C4H8OOH2X4, C4H8X2, C4H8O1X2, C4H8O1X3, C4H8O1X4, C4H8O2X3, + C4H8OOH1X1, C4H8OOH2X2, C2H5COCH3, C4H8OOH1X2O2, C4H8OOH1X3O2, C4H8OOH1X4O2, + C4H8OOH2X1O2, C4H8OOH2X3O2, C4H8OOH2X4O2, NC4KET12, NC4KET13, NC4KET14, + NC4KET21, NC4KET23, NC4KET24, CH2CH2CHO, BTHFRX2, BTHFRX3, BTHFRX4, + BTHFRX5, BTHFRX6, BTHFRX7, BTHFRX8, BTHFRX9, CJCOCGDCGCCCC, CJCCCGDOGCCCC, + CJOCGCCCCGCDC, OJCCCDCCCCC, CDCCCGCCCCGOJ, CDCCOCJCCCC, CDCOCGCJGC4, + ODCCCCJCCCC, CJCCOCDCCCC, OJCCCCDCCCC, CYCCCCGOGCDC, CYCCCCGOGCCDC, + CYCCCDCGCCCCGO, CYCCDCCGCCCCGO, CYCDCCCGCCCCGO, CYCCCCGOGCDCCC, CYCCCCGOGCCDCC, + CYCCCCGOGCCCDC, CYCDCCJCGCCCCGO, CYCCCCGOGCDCCJC, CYCCCCGOGCDCJ, CYCCCCGOGCJCDC, + CYCJCGOHGCCGC4GO, C6H11CHCHO, BTHFRX2O2, BTHFRX3O2, BTHFRX4O2, BTHFRX5O2, + BTHFRX6O2, BTHFRX7O2, BTHFRX8O2, BTHFRX9O2, BTHFRX2O, BTHFRX3O, BTHFRX4O, + BTHFRX5O, BTHFRX6O, BTHFRX7O, BTHFRX8O, BTHFRX9O, BTHFX2OOHX6, BTHFX7OOHX6, + BTHFX2OOHX3, BTHFX3OOHX4, BTHFX4OOHX3, BTHFX5OOHX4, BTHFX6OOHX7, BTHFX7OOHX8, + BTHFX8OOHX7, BTHFX9OOHX8, BTHFX4OOHX5, BTHFX3OOHX2, BTHFX6OOHX2, BTHFX7OOHX9, + BTHFX3OOHX6, BTHFX8OOHX6, BTHFX2OOHX4, BTHFX2OOHX7, BTHFX5OOHX3, BTHFX6OOHX8, + BTHFX6OOHX3, BTHFX9OOHX7, BTHFX2OOHX5, BTHFX3OOHX5, BTHFX4OOHX2, BTHFX5OOHX2, + BTHFX7OOHX2, BTHFX6OOHX9, BTHFX4OOHX6, BTHFX9OOHX6, BTHFX2OOHX8, BTHFX3OOHX7, + BTHFX5OOHX6, BTHFX6OOHX4, BTHFX7OOHX3, BTHFX6OOHX5, BTHFX8OOHX2, BTHFX2OOHX9, + BTHFX3OOHX8, BTHFX4OOHX7, BTHFX5OOHX7, BTHFX7OOHX4, BTHFX8OOHX3, BTHFX7OOHX5, + BTHFX9OOHX2, CYCCCCGDCCCCGO, BTHFRX2O2H, BTHFRX3O2H, BTHFRX4O2H, BTHFRX5O2H, + BTHFRX6O2H, BTHFRX7O2H, BTHFRX8O2H, BTHFRX9O2H, BTHFXCEX12, BTHFXCEX13, + BTHFXCEX14, BTHFXCEX15, CCCCCGDOGOCCDC, CCCCCGDOGCCCDO, CYCCCCGDOGO, + CCCCCGCDOGOCDC, CCCCDCOCCCDO, CCCCCGDCGOCCDO, CCCCCGCDCGOCDO, CYCCCCGOGCDO, + CYCCCCGOGDC, CYCCCCGOGCCDO, BTHFX2OOHX3O2, BTHFX2OOHX4O2, BTHFX2OOHX5O2, + BTHFX2OOHX6O2, BTHFX2OOHX7O2, BTHFX2OOHX8O2, BTHFX2OOHX9O2, BTHFX3OOHX2O2, + BTHFX3OOHX4O2, BTHFX3OOHX5O2, BTHFX3OOHX6O2, BTHFX3OOHX7O2, BTHFX3OOHX8O2, + BTHFX4OOHX2O2, BTHFX4OOHX3O2, BTHFX4OOHX5O2, BTHFX4OOHX6O2, BTHFX4OOHX7O2, + BTHFX5OOHX2O2, BTHFX5OOHX3O2, BTHFX5OOHX4O2, BTHFX5OOHX6O2, BTHFX5OOHX7O2, + BTHFX6OOHX2O2, BTHFX6OOHX3O2, BTHFX6OOHX4O2, BTHFX6OOHX5O2, BTHFX6OOHX7O2, + BTHFX6OOHX8O2, BTHFX6OOHX9O2, BTHFX7OOHX2O2, BTHFX7OOHX3O2, BTHFX7OOHX4O2, + BTHFX7OOHX5O2, BTHFX7OOHX6O2, BTHFX7OOHX8O2, BTHFX7OOHX9O2, BTHFX8OOHX2O2, + BTHFX8OOHX3O2, BTHFX8OOHX6O2, BTHFX8OOHX7O2, BTHFX9OOHX2O2, BTHFX9OOHX6O2, + BTHFX9OOHX7O2, BTHFX9OOHX8O2, BTHFIKET3, BTHFIKET4, BTHFIKET5, BTHFIKET6, + BTHFIKET7, BTHFIKET8, BTHFIKET9, BTHFKET6X7, BTHFKET9X8, BTHFKET3X4, + BTHFKET4X3, BTHFKET4X5, BTHFKET7X6, BTHFKET7X8, BTHFKET8X7, BTHFKET6X2, + BTHFKET5X4, BTHFKET3X2, BTHFKET9X7, BTHFKET6X3, BTHFKET6X8, BTHFKET3X5, + BTHFKET3X6, BTHFKET8X6, BTHFKET7X2, BTHFKET4X2, BTHFKET7X9, BTHFKET5X2, + BTHFKET5X3, BTHFKET6X4, BTHFKET6X5, BTHFKET6X9, BTHFKET9X6, BTHFKET3X7, + BTHFKET4X6, BTHFKET7X3, BTHFKET8X2, BTHFKET5X6, BTHFKET9X2, BTHFKET8X3, + BTHFKET3X8, BTHFKET4X7, BTHFKET7X4, BTHFKET7X5, BTHFKET5X7, NXC4H9CHCO, + CYCCCGDOGCJO, CYCJCCGDOGCO, CYCJCCCGDOGO, C5H8O2XLUMP, CYCCCCGOGCJDO, + C4H6O2XLUMP, CYCCCCGOGCCJDO, C5H7O2XLUMP, C4H5O2XLUMP, C8H13O2XLUMP, + CYCCCGDOGCO, CYCCCCGOGDCJ, OOE4X1O2, OOE1X4O2, OOE4X1D, OOE1X3D, OOE4X1OOHX3, + OOE1X4OOHX2, OOE4X1OOHX3O2, OOE1X4OOHX2O2, OOE4XKET13, OOE1XKET42, C3H4O2, + DHFX34X2OOH, DHFX45X2OOH, DHFX45X3OOH, DHFX23X4OOH, DHFX23X5OOH, DHFX34X5OOH, + DHFX34X2O, DHFX45X2O, DHFX45X3O, DHFX23X4O, DHFX23X5O, DHFX34X5O] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +species: +- name: BTHFX2 + composition: {C: 8, H: 16, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-9.95096427, 0.123702277, -8.90492585e-05, 3.19299101e-08, -4.52260415e-12, + -3.64557449e+04, 78.6782051] + - [27.1266031, 0.0369058018, -1.26644577e-05, 1.9709855e-09, -1.14561014e-13, + -4.91393848e+04, -120.093229] + note: '000000' +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '000000' +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: '000000' +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: '000000' +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, 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-5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: '000000' +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '000000' +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489] + note: '000000' +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, + 264.018485, 3.7166622] + - [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16, + 31.0206839, 2.95767672] + note: '000000' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: '000000' +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: '000000' +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, 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3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, + -1.39958323e+04, 13.656323] + note: '000000' +- name: HCCO + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + note: '000000' +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11, + 6.68393932e+04, 6.22296438] + - [3.16780652, 4.75221902e-03, -1.83787077e-06, 3.04190252e-10, -1.7723277e-14, + 6.7121065e+04, 6.63589475] + note: '000000' +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, + -7551.05311, 0.632247205] + note: '000000' +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14, + 2.59359992e+04, -1.23028121] + note: '000000' +- name: SXCH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: '000000' +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.71539582, -0.0152309129, 6.52441155e-05, -7.10806889e-08, 2.61352698e-11, + -2.56427656e+04, -1.50409823] + - [1.78970791, 0.0140938292, -6.36500835e-06, 1.38171085e-09, -1.1706022e-13, + -2.53748747e+04, 14.5023623] + note: '000000' +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.86388918, 5.59672304e-03, 5.93271791e-06, -1.04532012e-08, 4.36967278e-12, + -3193.91367, 5.47302243] + - [3.69266569, 8.64576797e-03, -3.7510112e-06, 7.87234636e-10, -6.48554201e-14, + -3242.50627, 5.81043215] + note: '000000' +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, + 978.6011, 13.152177] + - [3.770799, 7.871497e-03, 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1.47150873e-11, + 3.48598468e+04, 8.51054025] + - [3.016724, 0.0103302292, -4.68082349e-06, 1.01763288e-09, -8.62607041e-14, + 3.46128739e+04, 7.78732378] + note: '000000' +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11, + 5089.77593, 4.09733096] + - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13, + 4939.88614, 10.3053693] + note: '000000' +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.30646568, -4.18658892e-03, 4.97142807e-05, -5.99126606e-08, 2.30509004e-11, + 1.28416265e+04, 4.70720924] + - [1.95465642, 0.0173972722, -7.98206668e-06, 1.75217689e-09, -1.49641576e-13, + 1.285752e+04, 13.4624343] + note: '000000' +- name: HCCOH + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.2423733, 0.031072201, -5.0866864e-05, 4.3137131e-08, -1.4014594e-11, + 8031.6143, 13.874319] + - [5.9238291, 6.79236e-03, -2.5658564e-06, 4.4987841e-10, -2.9940101e-14, + 7264.626, -7.6017742] + note: '000000' +- name: CH2CHO + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.09685733, 0.0220228796, -1.44583444e-05, 3.00779578e-09, 6.08992877e-13, + 1069.43322, 19.0094813] + - [2.42606357, 0.0172400021, -9.77132119e-06, 2.66555672e-09, -2.82120078e-13, + 833.10699, 12.6038737] + note: '000000' +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.40653856, 0.0216984438, -1.47573265e-05, 7.30435478e-09, -2.09119467e-12, + -2.17973223e+04, 17.7513265] + - [2.68543112, 0.0176802373, -8.65402739e-06, 2.03680589e-09, -1.87630935e-13, + -2.21653701e+04, 11.1635653] + note: '000000' +- name: H2C2 + composition: {C: 2, H: 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1000.0, 5000.0] + data: + - [-5.53041945, 0.0717515277, -5.94294294e-05, 2.50553797e-08, -4.22193049e-12, + 1.65819888e+04, 52.1633268] + - [15.308962, 0.0181382533, -6.1996955e-06, 9.62262733e-10, -5.58236517e-14, + 9918.14892, -57.8724186] + note: '000000' +- name: OOE4X1O2 + composition: {C: 8, H: 15, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.78547323, 0.0880681868, -4.86160031e-05, 1.078248e-08, -3.54547778e-13, + -3.65420128e+04, 22.52448] + - [30.330474, 0.0341374197, -1.15208387e-05, 1.77355498e-09, -1.02321743e-13, + -4.64017241e+04, -122.625819] + note: '000000' +- name: OOE1X4O2 + composition: {C: 8, H: 15, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.88557331, 0.0984452115, -6.59925716e-05, 2.19945614e-08, -2.8736323e-12, + -3.48107354e+04, 24.8485724] + - [31.5314959, 0.0336883611, -1.14806525e-05, 1.77833938e-09, -1.03020467e-13, + -4.48780924e+04, -129.60089] + note: '000000' +- name: OOE4X1D + composition: {C: 8, H: 14, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.065301169, 0.0867241689, -5.4340682e-05, 1.66219994e-08, -1.93444338e-12, + -2.6431777e+04, 35.7658475] + - [24.8225086, 0.0325748068, -1.10918089e-05, 1.71707371e-09, -9.94275903e-14, + -3.54257882e+04, -99.231215] + note: '000000' +- name: OOE1X3D + composition: {C: 8, H: 14, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.50793829, 0.0979607405, -6.95847894e-05, 2.57332471e-08, -3.93769774e-12, + -2.29952288e+04, 47.3012273] + - [25.6575361, 0.0327146983, -1.13247861e-05, 1.77243471e-09, -1.03412148e-13, + -3.28866665e+04, -104.252538] + note: '000000' +- name: OOE4X1OOHX3 + composition: {C: 8, H: 15, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.13833836, 0.0786363021, -3.24131637e-05, 1.05733612e-10, 2.07476488e-12, + -3.02477398e+04, 19.9621461] + - [29.9269699, 0.0345714876, -1.1690647e-05, 1.80214592e-09, -1.04070799e-13, + -4.00080596e+04, -117.688754] + note: '000000' +- name: OOE1X4OOHX2 + composition: {C: 8, H: 15, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.84278372, 0.0897500511, -4.88771354e-05, 1.04535263e-08, -2.5154299e-13, + -2.81395387e+04, 29.9851548] + - [30.1110819, 0.0351013899, -1.20153613e-05, 1.86685485e-09, -1.0838285e-13, + -3.83830643e+04, -119.45257] + note: '000000' +- name: OOE4X1OOHX3O2 + composition: {C: 8, H: 15, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.944193566, 0.122713651, -9.40872553e-05, 3.60315603e-08, -5.48669295e-12, + -4.69559976e+04, 40.2267523] + - [38.8770286, 0.0314132623, -1.06617954e-05, 1.64915172e-09, -9.55093305e-14, + -5.96722724e+04, -162.233027] + note: '000000' +- name: OOE1X4OOHX2O2 + composition: {C: 8, H: 15, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.219248647, 0.134292012, -1.13342042e-04, 4.84371347e-08, -8.26999027e-12, + -4.51851806e+04, 43.7676826] + - [39.9456774, 0.0311205549, -1.06782177e-05, 1.66253734e-09, -9.66842547e-14, + -5.8080516e+04, -168.433175] + note: '000000' +- name: OOE4XKET13 + composition: {C: 8, H: 14, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.02473092, 0.108863389, -7.63511603e-05, 2.55398915e-08, -3.21780133e-12, + -6.34516201e+04, 37.3492219] + - [36.0076298, 0.0294753086, -1.00568415e-05, 1.56119196e-09, -9.06450711e-14, + -7.55992058e+04, -150.970828] + note: '000000' +- name: OOE1XKET42 + composition: {C: 8, H: 14, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.02473092, 0.108863389, -7.63511603e-05, 2.55398915e-08, -3.21780133e-12, + -6.34516201e+04, 37.3492219] + - [36.0076298, 0.0294753086, -1.00568415e-05, 1.56119196e-09, -9.06450711e-14, + -7.55992058e+04, -150.970828] + note: '000000' +- name: C3H4O2 + composition: {C: 3, H: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1794141, 0.0287595816, -1.45575253e-05, 4.62515486e-09, -1.81486521e-12, + -3.49181071e+04, 16.9827517] + - [-61.2413355, 0.114870694, -4.57481409e-05, 2.87947012e-09, 5.60039135e-14, + -2114.52687, 386.36845] + note: '000000' +- name: DHFX34X2OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.44688696, 0.117875822, -9.05966585e-05, 3.51283834e-08, -5.41465493e-12, + -3.88667853e+04, 50.9144413] + - [30.090649, 0.0328378917, -1.11084491e-05, 1.71236136e-09, -9.8870183e-14, + -5.02126117e+04, -132.669476] + note: '000000' +- name: DHFX45X2OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.73569346, 0.120390466, -9.31496051e-05, 3.63399534e-08, -5.65647435e-12, + -3.78857591e+04, 52.3210971] + - [31.0926993, 0.0325971269, -1.11579153e-05, 1.73369614e-09, -1.00657628e-13, + -4.97433743e+04, -138.351742] + note: '000000' +- name: DHFX45X3OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-6.50581933, 0.127310973, -1.02608742e-04, 4.15276985e-08, -6.66207392e-12, + -3.22873183e+04, 64.2275947] + - [31.2827565, 0.0319238965, -1.0817315e-05, 1.6696178e-09, -9.64964269e-14, + -4.44531678e+04, -135.78391] + note: '000000' +- name: DHFX23X4OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-8.34720756, 0.136788161, -1.14698992e-04, 4.8623658e-08, -8.24110424e-12, + -3.32889499e+04, 71.6364845] + - [32.711543, 0.0320034719, -1.11256149e-05, 1.74659299e-09, -1.02133758e-13, + -4.65512555e+04, -145.54557] + note: '000000' +- name: DHFX23X5OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-5.53123957, 0.124283756, -9.6218859e-05, 3.64445631e-08, -5.35637784e-12, + -3.84943907e+04, 56.7086393] + - [32.816491, 0.0304893553, -1.03009263e-05, 1.5873569e-09, -9.16576737e-14, + -5.10352722e+04, -147.152097] + note: '000000' +- name: DHFX34X5OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-6.80985182, 0.128922679, -1.03201563e-04, 4.05504004e-08, -6.19413046e-12, + -3.80288473e+04, 64.0740218] + - [32.5767898, 0.0300856385, -1.0035243e-05, 1.53331334e-09, -8.80200368e-14, + -5.06223219e+04, -144.359823] + note: '000000' +- name: DHFX34X2O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.17547344, 0.0947065819, -5.4662407e-05, 1.33297872e-08, -9.26837456e-13, + -1.54490027e+04, 55.1683641] + - [25.3167604, 0.0369899811, -1.36489137e-05, 2.23654797e-09, -1.34898129e-13, + -2.50375462e+04, -93.9621839] + note: '000000' +- name: DHFX45X2O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.60854856, 0.0933478321, -5.46781443e-05, 1.39719592e-08, -1.12613659e-12, + -1.86638588e+04, 41.442963] + - [24.8604273, 0.0369618532, -1.35365729e-05, 2.20738311e-09, -1.32698844e-13, + -2.78410646e+04, -101.858201] + note: '000000' +- name: DHFX45X3O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.25444814, 0.108325284, -7.95432301e-05, 2.91200722e-08, -4.22962133e-12, + -1.52996501e+04, 53.8907743] + - [28.6370406, 0.0308521422, -1.06468509e-05, 1.66329514e-09, -9.6934825e-14, + -2.65171048e+04, -122.293941] + note: '000000' +- name: DHFX23X4O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.35840726, 0.107823638, -7.81543797e-05, 2.82537471e-08, -4.06718525e-12, + -1.6590662e+04, 53.3955725] + - [28.594391, 0.0311884387, -1.08290307e-05, 1.69860763e-09, -9.92686588e-14, + -2.79668685e+04, -123.533249] + note: '000000' +- name: DHFX23X5O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.60634439, 0.0950548481, -5.81281914e-05, 1.57340612e-08, -1.33227348e-12, + -2.04948719e+04, 40.4506826] + - [28.886159, 0.0312888618, -1.0942706e-05, 1.7247403e-09, -1.01134656e-13, + -3.17224859e+04, -125.781918] + note: '000000' +- name: DHFX34X5O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.06780683, 0.0979252401, -5.73763241e-05, 1.31185989e-08, -4.69001454e-13, + -2.74268594e+04, 54.1094177] + - [31.8119744, 0.0294785268, -1.04738968e-05, 1.66828255e-09, -9.8539815e-14, + -4.00826633e+04, -131.345118] + note: '000000' + +reactions: +- equation: H + O2 <=> O + OH # Reaction 1 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.528609e+04} +- equation: O + H2 <=> H + OH # Reaction 2 + duplicate: true + rate-constant: {A: 3.818e+12, b: 0.0, Ea: 7947.9} +- equation: O + H2 <=> H + OH # Reaction 3 + duplicate: true + rate-constant: {A: 8.792e+14, b: 0.0, Ea: 1.916993e+04} +- equation: H2 + OH <=> H2O + H # Reaction 4 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3429.97} +- equation: 2 OH <=> O + H2O # Reaction 5 + rate-constant: {A: 3.34e+04, b: 2.42, Ea: -1929.97} +- equation: H2 + M <=> 2 H + M # Reaction 6 + type: three-body + rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438002e+05} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, HE: 0.0, CO: 1.9, CO2: 3.8} +- equation: H2 + AR <=> 2 H + AR # Reaction 7 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438002e+05} +- equation: H2 + HE <=> 2 H + HE # Reaction 8 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438002e+05} +- equation: 2 O + M <=> O2 + M # Reaction 9 + type: three-body + rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, HE: 0.0, CO: 1.9, CO2: 3.8} +- equation: 2 O + AR <=> O2 + AR # Reaction 10 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0} +- equation: 2 O + HE <=> O2 + HE # Reaction 11 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0} +- equation: O + H + M <=> OH + M # Reaction 12 + type: three-body + rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.75, HE: 0.75, CO: 1.9, CO2: 3.8} +- equation: H2O + M <=> H + OH + M # Reaction 13 + type: three-body + rate-constant: {A: 6.064e+27, b: -3.322, Ea: 1.2078991e+05} + efficiencies: {N2: 2.0, O2: 1.5, H2: 3.0, H2O: 0.0, HE: 1.1, CO: 1.9, + CO2: 3.8} +- equation: 2 H2O <=> H + OH + H2O # Reaction 14 + rate-constant: {A: 1.006e+26, b: -2.44, Ea: 1.2017997e+05} +- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 15 + type: falloff + low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.86} + high-P-rate-constant: {A: 4.651e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {O2: 0.78, H2: 2.0, H2O: 14.0, AR: 0.67, HE: 0.8, CO: 1.9, + CO2: 3.8} +- equation: HO2 + H <=> H2 + O2 # Reaction 16 + rate-constant: {A: 2.75e+06, b: 2.09, Ea: -1451.0} + note: FCCHECK/ 0.5 1e-30 0.5 1e+30 0 0 +- equation: HO2 + H <=> 2 OH # Reaction 17 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 294.93} +- equation: HO2 + O <=> O2 + OH # Reaction 18 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -723.95} +- equation: HO2 + OH <=> H2O + O2 # Reaction 19 + rate-constant: {A: 2.89e+13, b: 0.0, Ea: -496.89} +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 20 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.198207e+04} +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 21 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3} +- equation: H2O2 (+M) <=> 2 OH (+M) # Reaction 22 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 4.875e+04} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.874904e+04} + Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {N2: 1.5, O2: 1.2, H2: 3.7, H2O: 7.5, HE: 0.65, H2O2: 7.7, + CO: 2.8, CO2: 1.6} +- equation: H2O2 + H <=> H2O + OH # Reaction 23 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3969.89} + note: FCCHECK/ 0.57 1e-30 0.43 1e+30 0 0 +- equation: H2O2 + H <=> HO2 + H2 # Reaction 24 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.05} +- equation: H2O2 + O <=> OH + HO2 # Reaction 25 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3969.89} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 26 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.12} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 27 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7270.08} +- equation: CO + O (+M) <=> CO2 (+M) # Reaction 28 + type: falloff + low-P-rate-constant: {A: 1.55e+24, b: -2.79, Ea: 4192.16} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.28} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6} +- equation: CO + OH <=> CO2 + H # Reaction 29 + duplicate: true + rate-constant: {A: 7.046e+04, b: 2.053, Ea: -355.64} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CO + OH <=> CO2 + H # Reaction 30 + duplicate: true + rate-constant: {A: 5.757e+12, b: -0.664, Ea: 331.74} +- equation: CO + O2 <=> CO2 + O # Reaction 31 + rate-constant: {A: 1.05e+12, b: 0.0, Ea: 4.770005e+04} +- equation: CO + HO2 <=> CO2 + OH # Reaction 32 + rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.794264e+04} +- equation: HCO + H <=> CO + H2 # Reaction 33 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO + OH # Reaction 34 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO2 + H # Reaction 35 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + OH <=> CO + H2O # Reaction 36 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} +- equation: HCO + M <=> CO + H + M # Reaction 37 + type: three-body + rate-constant: {A: 4.748e+11, b: 0.659, Ea: 1.48738e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CO: 1.75, CO2: 3.6} +- equation: HCO + O2 <=> CO + HO2 # Reaction 38 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} +- equation: C + OH <=> CO + H # Reaction 39 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + O2 <=> CO + O # Reaction 40 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} +- equation: CH + H <=> C + H2 # Reaction 41 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: CH + O <=> CO + H # Reaction 42 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: CH + OH <=> HCO + H # Reaction 43 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2 <=> TXCH2 + H # Reaction 44 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3109.46} +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 45 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.34} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.46} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH + H2O <=> CH2O + H # Reaction 46 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.26} +- equation: CH + O2 <=> HCO + O # Reaction 47 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 48 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1935.95} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH + CO2 <=> HCO + CO # Reaction 49 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.579111e+04} +- equation: CO + H2 (+M) <=> CH2O (+M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.43499e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.960086e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: HCO + H (+M) <=> CH2O (+M) # Reaction 51 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.43} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.52} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + H (+M) <=> CH3 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1598.95} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + O <=> HCO + H # Reaction 53 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + OH <=> CH2O + H # Reaction 54 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + OH <=> CH + H2O # Reaction 55 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 2999.52} +- equation: TXCH2 + H2 <=> H + CH3 # Reaction 56 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7229.92} +- equation: TXCH2 + O2 => CO2 + 2 H # Reaction 57 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + O2 <=> CH2O + O # Reaction 58 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + O2 => OH + H + CO # Reaction 59 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + HO2 <=> CH2O + OH # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + C <=> C2H + H # Reaction 61 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + CO (+M) <=> CH2CO (+M) # Reaction 62 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7096.08} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.04} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + CH <=> C2H2 + H # Reaction 63 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 TXCH2 <=> C2H2 + H2 # Reaction 64 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.194312e+04} +- equation: 2 TXCH2 => C2H2 + 2 H # Reaction 65 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.098948e+04} +- equation: SXCH2 + N2 <=> TXCH2 + N2 # Reaction 66 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 599.9} +- equation: SXCH2 + AR <=> TXCH2 + AR # Reaction 67 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 599.9} +- equation: SXCH2 + H <=> CH + H2 # Reaction 68 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O <=> CO + H2 # Reaction 69 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O <=> HCO + H # Reaction 70 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + OH <=> CH2O + H # Reaction 71 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2 <=> CH3 + H # Reaction 72 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O2 <=> H + OH + CO # Reaction 73 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O2 <=> CO + H2O # Reaction 74 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2O (+M) <=> CH3OH (+M) # Reaction 75 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.63} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1144.84} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: SXCH2 + H2O <=> TXCH2 + H2O # Reaction 76 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2O => H2 + CH2O # Reaction 77 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -934.51} +- equation: SXCH2 + CO <=> TXCH2 + CO # Reaction 78 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: SXCH2 + CO2 <=> TXCH2 + CO2 # Reaction 79 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: SXCH2 + CO2 <=> CH2O + CO # Reaction 80 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2O + H (+M) <=> CH2OH (+M) # Reaction 81 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6529.64} + high-P-rate-constant: {A: 5.4e+11, b: 0.45, Ea: 3599.43} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2O + H (+M) <=> CH3O (+M) # Reaction 82 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5559.27} + high-P-rate-constant: {A: 5.4e+11, b: 0.45, Ea: 2600.38} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2O + H <=> HCO + H2 # Reaction 83 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2741.4} +- equation: CH2O + O <=> HCO + OH # Reaction 84 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3539.67} +- equation: CH2O + OH <=> HCO + H2O # Reaction 85 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -446.94} +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 86 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} +- equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 87 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.200048e+04} +- equation: CH2O + CH <=> CH2CO + H # Reaction 88 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -516.25} +- equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 89 + type: falloff + low-P-rate-constant: {A: 3.47e+38, b: -6.3, Ea: 5074.09} + high-P-rate-constant: {A: 6.92e+13, b: 0.18, Ea: 0.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 3.0, + C2H6: 3.0} +- equation: CH3 + O <=> CH2O + H # Reaction 90 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + O => H + H2 + CO # Reaction 91 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + OH (+M) <=> CH3OH (+M) # Reaction 92 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.54} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1331.26} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH3 + OH <=> TXCH2 + H2O # Reaction 93 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.65} +- equation: CH3 + OH => H2 + CH2O # Reaction 94 + rate-constant: {A: 8.0e+09, b: 0.0, Ea: -1754.3} +- equation: CH3 + OH <=> SXCH2 + H2O # Reaction 95 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.3} +- equation: CH3 + O2 <=> CH3O + O # Reaction 96 + rate-constant: {A: 1.38e+13, b: 0.0, Ea: 3.052103e+04} +- equation: CH3 + O2 <=> CH2O + OH # Reaction 97 + rate-constant: {A: 5.87e+11, b: 0.0, Ea: 1.384082e+04} +- equation: CH3 + O2 (+M) <=> CH3O2 (+M) # Reaction 98 + type: falloff + low-P-rate-constant: {A: 3.82e+31, b: -4.89, Ea: 3432.12} + high-P-rate-constant: {A: 1.01e+08, b: 1.63, Ea: 0.0} + Troe: {A: 0.045, T3: 880.1, T1: 2.5e+09, T2: 1.786e+09} +- equation: CH3O2 + CH3 <=> 2 CH3O # Reaction 99 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -1199.81} +- equation: 2 CH3O2 => 2 CH3O + O2 # Reaction 100 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.46} +- equation: CH3O2 + HO2 => CH3O + OH + O2 # Reaction 101 + rate-constant: {A: 2.47e+11, b: 0.0, Ea: -1570.27} +- equation: CH3O2 + CH2O => CH3O + OH + HCO # Reaction 102 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.167065e+04} +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 103 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HO2 <=> CH4 + O2 # Reaction 104 + rate-constant: {A: 3.61e+12, b: 0.0, Ea: 0.0} +- equation: CH3 + H2O2 <=> CH4 + HO2 # Reaction 105 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5179.25} +- equation: CH3 + C <=> C2H2 + H # Reaction 106 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH <=> C2H3 + H # Reaction 107 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 108 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH2O <=> CH4 + HCO # Reaction 109 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.42} +- equation: CH3 + TXCH2 <=> C2H4 + H # Reaction 110 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3 + SXCH2 <=> C2H4 + H # Reaction 111 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -571.22} +- equation: 2 CH3 <=> C2H5 + H # Reaction 112 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.05999e+04} +- equation: CH3O + H (+M) <=> CH3OH (+M) # Reaction 113 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.407983e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.52, Ea: 50.19} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH3O + H <=> CH2OH + H # Reaction 114 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} +- equation: CH3O + H <=> CH2O + H2 # Reaction 115 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + H <=> CH3 + OH # Reaction 116 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -109.94} +- equation: CH3O + H <=> SXCH2 + H2O # Reaction 117 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.75} +- equation: CH3O + O <=> CH2O + OH # Reaction 118 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + OH <=> CH2O + H2O # Reaction 119 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 120 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.11} +- equation: CH2OH + H (+M) <=> CH3OH (+M) # Reaction 121 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5081.26} + high-P-rate-constant: {A: 1.06e+12, b: 0.5, Ea: 86.04} + Troe: {A: 0.6, T3: 100.0, T1: 9000.0, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2OH + H <=> CH2O + H2 # Reaction 122 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + H <=> CH3 + OH # Reaction 123 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.42} +- equation: CH2OH + H <=> SXCH2 + H2O # Reaction 124 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 609.46} +- equation: CH2OH + O <=> CH2O + OH # Reaction 125 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + OH <=> CH2O + H2O # Reaction 126 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 127 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 901.05} +- equation: CH4 + H <=> CH3 + H2 # Reaction 128 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.08413e+04} +- equation: CH4 + O <=> CH3 + OH # Reaction 129 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8599.43} +- equation: CH4 + OH <=> CH3 + H2O # Reaction 130 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3119.02} +- equation: CH4 + CH <=> C2H4 + H # Reaction 131 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH4 + TXCH2 <=> 2 CH3 # Reaction 132 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8269.6} +- equation: CH4 + SXCH2 <=> 2 CH3 # Reaction 133 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -571.22} +- equation: CH3OH + H <=> CH2OH + H2 # Reaction 134 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.94} +- equation: CH3OH + H <=> CH3O + H2 # Reaction 135 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.94} +- equation: CH3OH + O <=> CH2OH + OH # Reaction 136 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3099.9} +- equation: CH3OH + O <=> CH3O + OH # Reaction 137 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} +- equation: CH3OH + OH <=> CH2OH + H2O # Reaction 138 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -841.3} +- equation: CH3OH + OH <=> CH3O + H2O # Reaction 139 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.96} +- equation: CH3OH + CH3 <=> CH2OH + CH4 # Reaction 140 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.25} +- equation: CH3OH + CH3 <=> CH3O + CH4 # Reaction 141 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.25} +- equation: C2H + H (+M) <=> C2H2 (+M) # Reaction 142 + type: falloff + low-P-rate-constant: {A: 2.6e+33, b: -4.8, Ea: 1900.1} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H + O <=> CH + CO # Reaction 143 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + OH <=> H + HCCO # Reaction 144 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + O2 <=> HCO + CO # Reaction 145 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.26} +- equation: C2H + H2 <=> C2H2 + H # Reaction 146 + rate-constant: {A: 3.31e+06, b: 2.26, Ea: 901.05} +- equation: HCCO + H <=> SXCH2 + CO # Reaction 147 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O <=> H + 2 CO # Reaction 148 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 149 + rate-constant: {A: 4.2e+10, b: 0.0, Ea: 853.25} +- equation: HCCO + CH <=> C2H2 + CO # Reaction 150 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + TXCH2 <=> C2H3 + CO # Reaction 151 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 HCCO <=> C2H2 + 2 CO # Reaction 152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 153 + type: falloff + low-P-rate-constant: {A: 6.34e+31, b: -4.66, Ea: 3781.07} + high-P-rate-constant: {A: 1.71e+10, b: 1.27, Ea: 2707.93} + Troe: {A: 0.2122, T3: 1.0, T1: -1.0212e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H2 + O <=> HCCO + H # Reaction 154 + rate-constant: {A: 8.1e+06, b: 2.0, Ea: 1900.1} + note: FCCHECK/ 0.2122 -10212 0 1 0 1 +- equation: C2H2 + O <=> TXCH2 + CO # Reaction 155 + rate-constant: {A: 1.25e+07, b: 2.0, Ea: 1900.1} +- equation: C2H + OH <=> C2H2 + O # Reaction 156 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + OH <=> C2H + H2O # Reaction 157 + rate-constant: {A: 2.63e+06, b: 2.14, Ea: 1.706023e+04} +- equation: C2H2 + OH <=> HCCOH + H # Reaction 158 + rate-constant: {A: 2.41e+06, b: 2.0, Ea: 1.271272e+04} +- equation: C2H2 + OH <=> CH2CO + H # Reaction 159 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: C2H2 + OH <=> CH3 + CO # Reaction 160 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: CH2CO + H <=> HCCO + H2 # Reaction 161 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 7999.52} +- equation: CH2CO + H <=> CH3 + CO # Reaction 162 + rate-constant: {A: 1.5e+09, b: 1.38, Ea: 614.24} +- equation: CH2CO + O <=> HCCO + OH # Reaction 163 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 7999.52} +- equation: CH2CO + O <=> TXCH2 + CO2 # Reaction 164 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.38} +- equation: CH2CO + OH <=> HCCO + H2O # Reaction 165 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.48} +- equation: HCCOH + H <=> CH2CO + H # Reaction 166 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + H (+M) <=> C2H4 (+M) # Reaction 167 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3319.79} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 279.64} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 168 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + O <=> CH2CHO # Reaction 169 + rate-constant: {A: 1.03e+13, b: 0.21, Ea: -427.82} +- equation: C2H3 + OH <=> C2H2 + H2O # Reaction 170 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 171 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: C2H3 + O2 <=> CH2CHO + O # Reaction 172 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: CH2CHO <=> CH2CO + H # Reaction 174 + rate-constant: {A: 1.32e+34, b: -6.57, Ea: 4.945746e+04} +- equation: CH2CHO <=> CH3 + CO # Reaction 175 + rate-constant: {A: 6.51e+34, b: -6.87, Ea: 4.719407e+04} +- equation: CH2CHO + O <=> CH2O + HCO # Reaction 176 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: CH2CHO + O2 => OH + CO + CH2O # Reaction 177 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: CH2CHO + O2 => OH + 2 HCO # Reaction 178 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: CH2CHO + H <=> CH3 + HCO # Reaction 179 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + H <=> CH2CO + H2 # Reaction 180 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + OH <=> H2O + CH2CO # Reaction 181 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + OH <=> HCO + CH2OH # Reaction 182 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HCO <=> CH3CHO # Reaction 183 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHO + O <=> CH2CHO + OH # Reaction 184 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: CH3CHO + H <=> CH2CHO + H2 # Reaction 185 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: CH3CHO + H => CH3 + CO + H2 # Reaction 186 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: CH3CHO + O => CH3 + CO + OH # Reaction 187 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: CH3CHO + O2 => CH3 + CO + HO2 # Reaction 188 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.914914e+04} +- equation: CH3CHO + OH => CH3 + CO + H2O # Reaction 189 + rate-constant: {A: 2.34e+10, b: 0.73, Ea: -1113.77} +- equation: CH3CHO + HO2 => CH3 + CO + H2O2 # Reaction 190 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1924e+04} +- equation: CH3CHO + CH3 => CH3 + CO + CH4 # Reaction 191 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.17} +- equation: C2H4 (+M) <=> H2C2 + H2 (+M) # Reaction 192 + type: falloff + low-P-rate-constant: {A: 7.0e+50, b: -9.31, Ea: 9.989962e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.880019e+04} + Troe: {A: 0.735, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 193 + type: falloff + low-P-rate-constant: {A: 2.03e+39, b: -6.64, Ea: 5769.6} + high-P-rate-constant: {A: 1.37e+09, b: 1.46, Ea: 1355.16} + Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 194 + rate-constant: {A: 1.27e+05, b: 2.75, Ea: 1.164914e+04} +- equation: C2H4 + O <=> CH2CHO + H # Reaction 195 + rate-constant: {A: 7.66e+09, b: 0.88, Ea: 1140.06} +- equation: C2H4 + O <=> TXCH2 + CH2O # Reaction 196 + rate-constant: {A: 7.15e+04, b: 2.47, Ea: 929.73} +- equation: C2H4 + O <=> CH3 + HCO # Reaction 197 + rate-constant: {A: 3.89e+08, b: 1.36, Ea: 886.71} +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 198 + rate-constant: {A: 0.131, b: 4.2, Ea: -860.42} +- equation: C2H4 + OH <=> C2H5O # Reaction 199 + rate-constant: {A: 3.75e+36, b: -7.8, Ea: 7060.23} +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 200 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9199.33} +- equation: C2H4 + CH3 (+M) <=> NXC3H7 (+M) # Reaction 201 + type: falloff + low-P-rate-constant: {A: 3.0e+63, b: -14.6, Ea: 1.816922e+04} + high-P-rate-constant: {A: 2.55e+06, b: 1.6, Ea: 5700.29} + Troe: {A: 0.1894, T3: 277.0, T1: 8748.0, T2: 7891.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 202 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6684.99} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1579.83} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 203 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H5 + CH3 <=> C2H4 + CH4 # Reaction 204 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: 2920.65} +- equation: C2H5 + O <=> C2H5O # Reaction 205 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: C2H5O <=> CH3 + CH2O # Reaction 206 + rate-constant: {A: 1.32e+20, b: -2.02, Ea: 2.075048e+04} +- equation: C2H5O <=> CH3CHO + H # Reaction 207 + rate-constant: {A: 5.45e+15, b: -0.69, Ea: 2.222992e+04} +- equation: C2H5O + O2 <=> CH3CHO + HO2 # Reaction 208 + rate-constant: {A: 2.29e+10, b: 0.0, Ea: 874.76} +- equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 209 + rate-constant: {A: 1.92e+07, b: 1.02, Ea: -2033.94} +- equation: C3H8 (+M) <=> C2H5 + CH3 (+M) # Reaction 210 + type: falloff + low-P-rate-constant: {A: 5.64e+74, b: -15.74, Ea: 9.871893e+04} + high-P-rate-constant: {A: 1.29e+37, b: -5.84, Ea: 9.738767e+04} + Troe: {A: 0.31, T3: 50.0, T1: 3000.0, T2: 9000.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H6 (+M) <=> 2 CH3 (+M) # Reaction 211 + type: falloff + low-P-rate-constant: {A: 3.72e+65, b: -13.14, Ea: 1.0157983e+05} + high-P-rate-constant: {A: 1.88e+50, b: -9.72, Ea: 1.0734226e+05} + Troe: {A: 0.39, T3: 100.0, T1: 1900.0, T2: 6000.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 212 + rate-constant: {A: 1.7e+05, b: 2.7, Ea: 5740.92} +- equation: C2H6 + O <=> C2H5 + OH # Reaction 213 + rate-constant: {A: 31.7, b: 3.8, Ea: 3130.98} +- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 214 + rate-constant: {A: 1.61e+06, b: 2.22, Ea: 740.92} +- equation: C2H6 + SXCH2 <=> C2H5 + CH3 # Reaction 215 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -549.71} +- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 216 + rate-constant: {A: 8.43e+14, b: 0.0, Ea: 2.225621e+04} +- equation: NXC3H7 + O <=> C2H5 + CH2O # Reaction 217 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: NXC3H7 + H (+M) <=> C3H8 (+M) # Reaction 218 + type: falloff + low-P-rate-constant: {A: 4.42e+61, b: -13.55, Ea: 1.135755e+04} + high-P-rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.315, T3: 369.0, T1: 3285.0, T2: 6667.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: NXC3H7 + OH <=> C3H6 + H2O # Reaction 219 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: NXC3H7 + CH3 <=> C3H6 + CH4 # Reaction 220 + rate-constant: {A: 3.31e+12, b: 0.0, Ea: -769.6} +- equation: C3H6 + H (+M) <=> NXC3H7 (+M) # Reaction 221 + type: falloff + low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.48} + high-P-rate-constant: {A: 3.06e+14, b: -0.37, Ea: 4032.03} + Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.8097e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: NXC3H7 + O2 <=> C3H6 + HO2 # Reaction 222 + rate-constant: {A: 3.7e+16, b: -1.63, Ea: 3417.78} +- equation: C3H8 + H <=> NXC3H7 + H2 # Reaction 223 + rate-constant: {A: 0.058, b: 4.71, Ea: 6211.76} +- equation: C3H8 + O <=> NXC3H7 + OH # Reaction 224 + rate-constant: {A: 2.35, b: 4.09, Ea: 2545.41} +- equation: C3H8 + OH <=> NXC3H7 + H2O # Reaction 225 + rate-constant: {A: 5.36e+06, b: 2.01, Ea: 365.68} +- equation: C3H8 + CH3 <=> NXC3H7 + CH4 # Reaction 226 + rate-constant: {A: 0.903, b: 3.65, Ea: 7153.44} +- equation: C3H8 + HO2 <=> NXC3H7 + H2O2 # Reaction 227 + rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391013e+04} +- equation: C2H2 + M <=> H2C2 + M # Reaction 228 + type: three-body + rate-constant: {A: 2.45e+15, b: -0.64, Ea: 4.969885e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: H2C2 + O2 <=> TXCH2 + CO2 # Reaction 229 + rate-constant: {A: 3.3e+12, b: 0.0, Ea: 0.0} +- equation: H2C2 + O2 <=> 2 HCO # Reaction 230 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + SXCH2 <=> C3H3 + H # Reaction 231 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + H <=> C2H2 + CH3 # Reaction 232 + rate-constant: {A: 3.46e+12, b: 0.44, Ea: 5463.67} +- equation: AXC3H4 + H <=> C2H2 + CH3 # Reaction 233 + rate-constant: {A: 8.95e+13, b: -0.02, Ea: 1.125e+04} +- equation: C2H2 + CH3 <=> SXC3H5 # Reaction 234 + rate-constant: {A: 7.45e+43, b: -10.13, Ea: 1.852294e+04} +- equation: C2H2 + C2H <=> NXC4H3 # Reaction 235 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + HCCO <=> C3H3 + CO # Reaction 236 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2999.52} +- equation: C2H3 + H2O2 <=> C2H4 + HO2 # Reaction 237 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: C2H3 + HCO <=> C2H4 + CO # Reaction 238 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + HCO <=> C2H3CHO # Reaction 239 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 240 + rate-constant: {A: 9.03e+12, b: 0.0, Ea: -764.82} +- equation: C3H6 <=> C2H3 + CH3 # Reaction 241 + rate-constant: {A: 4.04e+42, b: -7.67, Ea: 1.1183078e+05} +- equation: C2H3 + CH3 <=> AXC3H5 + H # Reaction 242 + rate-constant: {A: 1.93e+18, b: -1.25, Ea: 7669.69} +- equation: AXC3H5 + H <=> C3H6 # Reaction 243 + rate-constant: {A: 5.93e+54, b: -11.76, Ea: 2.354924e+04} +- equation: C2H + CH3 <=> C3H3 + H # Reaction 244 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: C2O + H <=> CH + CO # Reaction 245 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + O <=> 2 CO # Reaction 246 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + OH <=> H + 2 CO # Reaction 247 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + O2 <=> O + 2 CO # Reaction 248 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + CH3 <=> C2H4 + CO # Reaction 249 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + OH <=> C2O + H2O # Reaction 250 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + OH <=> 2 HCO # Reaction 251 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CO + OH <=> CH2OH + CO # Reaction 252 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + TXCH2 <=> C2H4 + CO # Reaction 253 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + TXCH2 <=> HCCO + CH3 # Reaction 254 + rate-constant: {A: 3.6e+13, b: 0.0, Ea: 1.099904e+04} +- equation: CH2CO + CH3 <=> C2H5 + CO # Reaction 255 + rate-constant: {A: 9.0e+10, b: 0.0, Ea: 0.0} +- equation: CH2CO + CH3 <=> HCCO + CH4 # Reaction 256 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 1.299952e+04} +- equation: CH2CHO + CH3 <=> C2H5 + HCO # Reaction 257 + rate-constant: {A: 4.9e+14, b: -0.5, Ea: 0.0} +- equation: C2H4 + C2H <=> C4H4 + H # Reaction 258 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 259 + rate-constant: {A: 4.22e+13, b: 0.0, Ea: 6.210086e+04} +- equation: C2H4 + O2 => CH3 + CO2 + H # Reaction 260 + rate-constant: {A: 4.9e+12, b: 0.42, Ea: 7.580067e+04} +- equation: C2H5 + HCO <=> C2H6 + CO # Reaction 261 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H6 + O2 # Reaction 262 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 263 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H5O + OH # Reaction 264 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} +- equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 265 + rate-constant: {A: 261.0, b: 3.37, Ea: 1.5913e+04} +- equation: C3H2 + O <=> C3H2O # Reaction 266 + rate-constant: {A: 1.36e+14, b: 0.0, Ea: 0.0} +- equation: C3H2 + OH <=> C2H2 + HCO # Reaction 267 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + O2 <=> HCCO + CO + H # Reaction 268 + rate-constant: {A: 1.25e+11, b: 0.0, Ea: 999.04} +- equation: C3H2 + CH <=> C4H2 + H # Reaction 269 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + TXCH2 <=> NXC4H3 + H # Reaction 270 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + CH3 <=> C4H4 + H # Reaction 271 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H2 + HCCO <=> NXC4H3 + CO # Reaction 272 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + HCO <=> C3H2O # Reaction 273 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2O + H <=> C2H2 + HCO # Reaction 274 + rate-constant: {A: 3.46e+12, b: 0.44, Ea: 5463.67} +- equation: C3H2O + H => C2H + CO + H2 # Reaction 275 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: C3H2O + O => C2H + CO + OH # Reaction 276 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: C3H2O + O2 => C2H + CO + HO2 # Reaction 277 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.914914e+04} +- equation: C3H2O + OH => C2H + CO + H2O # Reaction 278 + rate-constant: {A: 2.34e+10, b: 0.73, Ea: -1113.77} +- equation: C3H2O + HO2 => C2H + CO + H2O2 # Reaction 279 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1924e+04} +- equation: C3H2O + CH3 => C2H + CO + CH4 # Reaction 280 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.17} +- equation: C3H2 + H (+M) <=> C3H3 (+M) # Reaction 281 + type: falloff + low-P-rate-constant: {A: 2.8e+30, b: -3.86, Ea: 3319.79} + high-P-rate-constant: {A: 1.02e+13, b: 0.27, Ea: 279.64} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C3H3 + H <=> C3H2 + H2 # Reaction 282 + rate-constant: {A: 1.1e+10, b: 1.13, Ea: 1.392925e+04} +- equation: C3H3 + H <=> PXC3H4 # Reaction 283 + rate-constant: {A: 7.94e+29, b: -5.06, Ea: 4861.38} +- equation: C3H3 + H <=> AXC3H4 # Reaction 284 + rate-constant: {A: 3.16e+29, b: -5.0, Ea: 4710.8} +- equation: C3H3 + OH <=> C2H3CHO # Reaction 285 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: C3H3 + OH <=> C2H4 + CO # Reaction 286 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: C3H3 + OH <=> C3H2 + H2O # Reaction 287 + rate-constant: {A: 1.13e+05, b: 2.28, Ea: 2466.54} +- equation: C3H3 + OH <=> CH2O + C2H2 # Reaction 288 + rate-constant: {A: 1.88e+36, b: -7.8, Ea: 7060.23} +- equation: C3H3 + O <=> C3H2O + H # Reaction 289 + rate-constant: {A: 1.38e+14, b: 0.0, Ea: 0.0} +- equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 290 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.96} +- equation: C3H3 + HO2 <=> OH + CO + C2H3 # Reaction 291 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> AXC3H4 + O2 # Reaction 292 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> PXC3H4 + O2 # Reaction 293 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + O2 <=> CH3 + HCO + CO # Reaction 294 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 4.192878e+04} +- equation: C3H3 + HCO <=> AXC3H4 + CO # Reaction 295 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + HCO <=> PXC3H4 + CO # Reaction 296 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + CH <=> IXC4H3 + H # Reaction 297 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + TXCH2 <=> C4H4 + H # Reaction 298 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H4 <=> PXC3H4 # Reaction 299 + rate-constant: {A: 7.76e+39, b: -7.8, Ea: 7.844646e+04} +- equation: AXC3H4 + H <=> PXC3H4 + H # Reaction 300 + rate-constant: {A: 2.47e+15, b: -0.33, Ea: 6436.42} +- equation: AXC3H4 + H <=> AXC3H5 # Reaction 301 + rate-constant: {A: 2.01e+49, b: -10.77, Ea: 1.962237e+04} +- equation: AXC3H4 + H <=> TXC3H5 # Reaction 302 + rate-constant: {A: 6.7e+42, b: -12.46, Ea: 1.635994e+04} +- equation: PXC3H4 + H <=> TXC3H5 # Reaction 303 + rate-constant: {A: 8.83e+52, b: -12.36, Ea: 1.644598e+04} +- equation: PXC3H4 + H <=> SXC3H5 # Reaction 304 + rate-constant: {A: 1.53e+49, b: -11.97, Ea: 1.414436e+04} +- equation: PXC3H4 + H <=> C3H3 + H2 # Reaction 305 + rate-constant: {A: 8.5e+04, b: 2.7, Ea: 5740.92} +- equation: PXC3H4 + O <=> C3H3 + OH # Reaction 306 + rate-constant: {A: 4.49e+07, b: 1.92, Ea: 5690.73} +- equation: PXC3H4 + OH <=> C3H3 + H2O # Reaction 307 + rate-constant: {A: 8.05e+05, b: 2.22, Ea: 740.92} +- equation: PXC3H4 + CH3 <=> C3H3 + CH4 # Reaction 308 + rate-constant: {A: 4.22e+14, b: 0.0, Ea: 2.225621e+04} +- equation: PXC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 309 + rate-constant: {A: 130.0, b: 3.37, Ea: 1.5913e+04} +- equation: AXC3H4 + H <=> C3H3 + H2 # Reaction 310 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.223948e+04} +- equation: AXC3H4 + OH <=> C3H3 + H2O # Reaction 311 + rate-constant: {A: 0.131, b: 4.2, Ea: -860.42} +- equation: AXC3H4 + CH3 <=> C3H3 + CH4 # Reaction 312 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9199.33} +- equation: AXC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 313 + rate-constant: {A: 9.76e+10, b: 0.12, Ea: 2.336998e+04} +- equation: AXC3H4 + O <=> CH2CO + TXCH2 # Reaction 314 + rate-constant: {A: 9.63e+06, b: 2.05, Ea: 179.25} +- equation: PXC3H4 + O <=> HCCO + CH3 # Reaction 315 + rate-constant: {A: 4.05e+06, b: 2.0, Ea: 1900.1} +- equation: PXC3H4 + O <=> C2H4 + CO # Reaction 316 + rate-constant: {A: 6.25e+06, b: 2.0, Ea: 1900.1} +- equation: AXC3H4 + C2H <=> C2H2 + C3H3 # Reaction 317 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + C2H <=> C2H2 + C3H3 # Reaction 318 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + OH <=> HCCOH + CH3 # Reaction 319 + rate-constant: {A: 2.41e+06, b: 2.0, Ea: 1.271272e+04} +- equation: PXC3H4 + OH <=> CH2CO + CH3 # Reaction 320 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: PXC3H4 + OH <=> C2H5 + CO # Reaction 321 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: C2H3CHO + H => C2H3 + CO + H2 # Reaction 322 + rate-constant: {A: 4.09e+09, b: 1.16, Ea: 2404.4} +- equation: C2H3CHO + O => C2H3 + CO + OH # Reaction 323 + rate-constant: {A: 5.84e+12, b: 0.0, Ea: 1809.27} +- equation: C2H3CHO + OH => C2H3 + CO + H2O # Reaction 324 + rate-constant: {A: 2.89e+08, b: 1.35, Ea: -1572.66} +- equation: C2H3CHO + HO2 => C2H3 + CO + H2O2 # Reaction 325 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020315e+04} +- equation: C2H3CHO + CH3 => C2H3 + CO + CH4 # Reaction 326 + rate-constant: {A: 3.49e-08, b: 6.21, Ea: 1630.02} +- equation: AXC3H5 <=> TXC3H5 # Reaction 327 + rate-constant: {A: 7.06e+56, b: -14.08, Ea: 7.586759e+04} +- equation: AXC3H5 <=> SXC3H5 # Reaction 328 + rate-constant: {A: 5.0e+51, b: -13.02, Ea: 7.330067e+04} +- equation: TXC3H5 <=> SXC3H5 # Reaction 329 + rate-constant: {A: 1.5e+48, b: -12.71, Ea: 5.390057e+04} +- equation: AXC3H5 + H <=> AXC3H4 + H2 # Reaction 330 + rate-constant: {A: 9560.0, b: 2.8, Ea: 3291.11} +- equation: AXC3H5 + OH <=> AXC3H4 + H2O # Reaction 331 + rate-constant: {A: 6.03e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + CH3 <=> AXC3H4 + CH4 # Reaction 332 + rate-constant: {A: 4.86e+11, b: -0.32, Ea: -131.45} +- equation: AXC3H5 + C2H3 <=> AXC3H4 + C2H4 # Reaction 333 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + C2H5 <=> AXC3H4 + C2H6 # Reaction 334 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: -131.45} +- equation: 2 AXC3H5 <=> AXC3H4 + C3H6 # Reaction 335 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + O2 <=> AXC3H4 + HO2 # Reaction 336 + rate-constant: {A: 2.06e+04, b: 2.19, Ea: 1.759082e+04} +- equation: AXC3H5 + O2 <=> C2H3CHO + OH # Reaction 337 + rate-constant: {A: 3.36e+05, b: 1.81, Ea: 1.918977e+04} +- equation: AXC3H5 + O2 => C2H2 + CH2O + OH # Reaction 338 + rate-constant: {A: 9.71e+20, b: -2.7, Ea: 2.498088e+04} +- equation: AXC3H5 + O2 <=> CH2CHO + CH2O # Reaction 339 + rate-constant: {A: 3.08e+09, b: 0.37, Ea: 1.690966e+04} +- equation: AXC3H5 + O <=> C3H5O # Reaction 340 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: AXC3H5 + OH <=> C2H3CHO + H2 # Reaction 341 + rate-constant: {A: 4.2e+32, b: -5.16, Ea: 3.012667e+04} +- equation: AXC3H5 + HCO <=> C3H6 + CO # Reaction 342 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + HO2 <=> C3H6 + O2 # Reaction 343 + rate-constant: {A: 2.66e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + HO2 <=> C3H5O + OH # Reaction 344 + rate-constant: {A: 1.06e+16, b: -0.94, Ea: 2523.9} +- equation: AXC3H5 + CH3O2 <=> C3H5O + CH3O # Reaction 345 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -999.04} +- equation: TXC3H5 + H <=> PXC3H4 + H2 # Reaction 346 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + O <=> CH3 + CH2CO # Reaction 347 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + OH => CH3 + CH2CO + H # Reaction 348 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + HO2 <=> CH3 + CH2CO + OH # Reaction 349 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + HCO <=> C3H6 + CO # Reaction 350 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + CH3 <=> PXC3H4 + CH4 # Reaction 351 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + H <=> PXC3H4 + H2 # Reaction 352 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + O <=> C2H4 + HCO # Reaction 353 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + OH => C2H4 + HCO + H # Reaction 354 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + HO2 <=> C2H4 + HCO + OH # Reaction 355 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + HCO <=> C3H6 + CO # Reaction 356 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + CH3 <=> PXC3H4 + CH4 # Reaction 357 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + O2 <=> PXC3H4 + HO2 # Reaction 358 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: SXC3H5 + O2 <=> PXC3H4 + HO2 # Reaction 359 + rate-constant: {A: 6.7e+05, b: 1.61, Ea: -384.8} +- equation: TXC3H5 + O2 => CH2CO + CH3 + O # Reaction 360 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: SXC3H5 + O2 => C2H3CHO + H + O # Reaction 361 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: TXC3H5 + O2 => CH3 + CO + CH2O # Reaction 362 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: SXC3H5 + O2 <=> CH3CHO + HCO # Reaction 363 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: TXC3H5 + O2 <=> AXC3H4 + HO2 # Reaction 364 + rate-constant: {A: 1.92e+07, b: 1.02, Ea: -2033.94} +- equation: C3H5O + O2 => C2H3CHO + HO2 # Reaction 365 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 5999.04} +- equation: C3H5O <=> C2H3CHO + H # Reaction 366 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.909895e+04} +- equation: C3H5O => C2H3 + CH2O # Reaction 367 + rate-constant: {A: 2.03e+12, b: 0.09, Ea: 2.356119e+04} +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 368 + rate-constant: {A: 8.0e+21, b: -2.39, Ea: 1.118069e+04} +- equation: C3H6 + O <=> CH2CHO + CH3 # Reaction 369 + rate-constant: {A: 1.2e+08, b: 1.6, Ea: 327.44} +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 370 + rate-constant: {A: 3.5e+07, b: 1.6, Ea: -972.75} +- equation: C3H6 + H <=> AXC3H5 + H2 # Reaction 371 + rate-constant: {A: 6.6e+05, b: 2.54, Ea: 6756.69} +- equation: C3H6 + O <=> AXC3H5 + OH # Reaction 372 + rate-constant: {A: 9.65e+04, b: 2.68, Ea: 3716.54} +- equation: C3H6 + OH <=> AXC3H5 + H2O # Reaction 373 + rate-constant: {A: 2.0e+08, b: 1.46, Ea: 537.76} +- equation: C3H6 + HO2 <=> AXC3H5 + H2O2 # Reaction 374 + rate-constant: {A: 9600.0, b: 2.6, Ea: 1.391013e+04} +- equation: C3H6 + CH3 <=> AXC3H5 + CH4 # Reaction 375 + rate-constant: {A: 0.452, b: 3.65, Ea: 7153.44} +- equation: C3H6 + H <=> TXC3H5 + H2 # Reaction 376 + rate-constant: {A: 4.0e+05, b: 2.5, Ea: 9789.67} +- equation: C3H6 + O <=> TXC3H5 + OH # Reaction 377 + rate-constant: {A: 6.0e+10, b: 0.7, Ea: 7629.06} +- equation: C3H6 + OH <=> TXC3H5 + H2O # Reaction 378 + rate-constant: {A: 1.1e+06, b: 2.0, Ea: 1450.76} +- equation: C3H6 + CH3 <=> TXC3H5 + CH4 # Reaction 379 + rate-constant: {A: 0.84, b: 3.5, Ea: 1.166109e+04} +- equation: C3H6 + H <=> SXC3H5 + H2 # Reaction 380 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.223948e+04} +- equation: C3H6 + O <=> SXC3H5 + OH # Reaction 381 + rate-constant: {A: 1.21e+11, b: 0.7, Ea: 8960.33} +- equation: C3H6 + OH <=> SXC3H5 + H2O # Reaction 382 + rate-constant: {A: 0.0655, b: 4.2, Ea: -860.42} +- equation: C3H6 + CH3 <=> SXC3H5 + CH4 # Reaction 383 + rate-constant: {A: 1.14e+05, b: 2.0, Ea: 9199.33} +- equation: C4H + O2 <=> C2H + 2 CO # Reaction 384 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.26} +- equation: C4H + H <=> C4H2 # Reaction 385 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H2 + H <=> C4H + H2 # Reaction 386 + rate-constant: {A: 3.2e+09, b: 1.8, Ea: 3.010755e+04} +- equation: C4H2 + H2 <=> C4H4 # Reaction 387 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 5.390057e+04} +- equation: 2 C4H2 => C8H2 + 2 H # Reaction 388 + rate-constant: {A: 1.51e+14, b: 0.0, Ea: 5.599904e+04} +- equation: 2 C4H2 <=> C8H2 + H2 # Reaction 389 + rate-constant: {A: 1.51e+13, b: 0.0, Ea: 4.270076e+04} +- equation: C4H2 + O2 <=> 2 HCCO # Reaction 390 + rate-constant: {A: 9.56e+12, b: 0.0, Ea: 3.109943e+04} +- equation: C4H2 + O <=> C3H2 + CO # Reaction 391 + rate-constant: {A: 2.06e+07, b: 2.0, Ea: 1900.1} +- equation: C4H2 + H (+M) <=> IXC4H3 (+M) # Reaction 392 + type: falloff + low-P-rate-constant: {A: 2.3e+45, b: -8.1, Ea: 2507.17} + high-P-rate-constant: {A: 4.31e+10, b: 1.16, Ea: 1751.91} + Troe: {A: 0.0748, T3: 1.0, T1: -4216.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C4H2 + H <=> NXC4H3 # Reaction 393 + rate-constant: {A: 1.37e+39, b: -7.87, Ea: 1.544216e+04} + note: FCCHECK/ 0.0748 -4216 0 1 0 1 +- equation: C4H2 + OH <=> C4H + H2O # Reaction 394 + rate-constant: {A: 9.15e+09, b: 1.03, Ea: 2.174713e+04} +- equation: C4H2 + OH <=> C3H3 + CO # Reaction 395 + rate-constant: {A: 3.3e+12, b: -0.25, Ea: 2375.72} +- equation: NXC4H3 <=> IXC4H3 # Reaction 396 + rate-constant: {A: 4.1e+43, b: -9.5, Ea: 5.299952e+04} +- equation: NXC4H3 + H <=> IXC4H3 + H # Reaction 397 + rate-constant: {A: 2.5e+20, b: -1.67, Ea: 1.080067e+04} +- equation: NXC4H3 + H <=> C4H4 # Reaction 398 + rate-constant: {A: 2.0e+47, b: -10.26, Ea: 1.306883e+04} +- equation: IXC4H3 + H <=> C4H4 # Reaction 399 + rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.211998e+04} +- equation: NXC4H3 + H <=> 2 C2H2 # Reaction 400 + rate-constant: {A: 6.3e+25, b: -3.34, Ea: 1.000956e+04} +- equation: IXC4H3 + H <=> 2 C2H2 # Reaction 401 + rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.077916e+04} +- equation: NXC4H3 + H <=> C4H2 + H2 # Reaction 402 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + H <=> C4H2 + H2 # Reaction 403 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: NXC4H3 + OH <=> C4H2 + H2O # Reaction 404 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + OH <=> C4H2 + H2O # Reaction 405 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H3 + O2 <=> C4H2 + HO2 # Reaction 406 + rate-constant: {A: 6.7e+05, b: 1.61, Ea: -384.8} +- equation: IXC4H3 + O2 <=> C4H2 + HO2 # Reaction 407 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: IXC4H3 + O <=> CH2CO + C2H # Reaction 408 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + O2 <=> HCCO + CH2CO # Reaction 409 + rate-constant: {A: 1.63e+11, b: 0.0, Ea: -1799.71} +- equation: IXC4H3 + O2 <=> HCO + C2H2 + CO # Reaction 410 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.96} +- equation: C4H4 + H <=> NXC4H3 + H2 # Reaction 411 + rate-constant: {A: 1.27e+05, b: 2.75, Ea: 1.164914e+04} +- equation: C4H4 + H <=> IXC4H3 + H2 # Reaction 412 + rate-constant: {A: 6.35e+04, b: 2.75, Ea: 1.164914e+04} +- equation: C4H4 + OH <=> NXC4H3 + H2O # Reaction 413 + rate-constant: {A: 0.0655, b: 4.2, Ea: -860.42} +- equation: C4H4 + OH <=> IXC4H3 + H2O # Reaction 414 + rate-constant: {A: 0.0328, b: 4.2, Ea: -860.42} +- equation: C4H4 + CH3 <=> NXC4H3 + CH4 # Reaction 415 + rate-constant: {A: 1.14e+05, b: 2.0, Ea: 9199.33} +- equation: C4H4 + CH3 <=> IXC4H3 + CH4 # Reaction 416 + rate-constant: {A: 5.68e+04, b: 2.0, Ea: 9199.33} +- equation: C4H4 + O <=> AXC3H4 + CO # Reaction 417 + rate-constant: {A: 6.25e+06, b: 2.0, Ea: 1900.1} +- equation: C4H4 + O <=> C3H2 + CH2O # Reaction 418 + rate-constant: {A: 3.58e+04, b: 2.47, Ea: 929.73} +- equation: C4H4 + O <=> C3H3 + HCO # Reaction 419 + rate-constant: {A: 1.95e+08, b: 1.36, Ea: 886.71} +- equation: C4H2 + C2H <=> C6H2 + H # Reaction 420 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + C4H <=> C6H2 + H # Reaction 421 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C6H2 + C2H <=> C8H2 + H # Reaction 422 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C4H2 + C4H <=> C8H2 + H # Reaction 423 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: H2C2 + C2H4 <=> C4H6 # Reaction 424 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: H2C2 + C2H2 <=> C4H4 # Reaction 425 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} +- equation: C2H3 + C2H2 <=> NXC4H5 # Reaction 426 + rate-constant: {A: 1.32e+12, b: 0.16, Ea: 8312.62} +- equation: 2 C2H3 <=> C4H6 # Reaction 427 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} +- equation: 2 C2H3 <=> IXC4H5 + H # Reaction 428 + rate-constant: {A: 1.2e+22, b: -2.44, Ea: 1.36544e+04} +- equation: 2 C2H3 <=> NXC4H5 + H # Reaction 429 + rate-constant: {A: 2.4e+20, b: -2.04, Ea: 1.536329e+04} +- equation: 2 C2H3 <=> C2H2 + C2H4 # Reaction 430 + rate-constant: {A: 9.6e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + CH3 (+M) <=> C4H6 (+M) # Reaction 431 + type: falloff + low-P-rate-constant: {A: 2.6e+57, b: -11.94, Ea: 9772.94} + high-P-rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 9769.8} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C3H6 + C2H3 <=> C4H6 + CH3 # Reaction 432 + rate-constant: {A: 7.23e+11, b: 0.0, Ea: 5000.0} +- equation: C4H6 <=> IXC4H5 + H # Reaction 433 + rate-constant: {A: 5.7e+36, b: -6.27, Ea: 1.1235421e+05} +- equation: C4H6 <=> NXC4H5 + H # Reaction 434 + rate-constant: {A: 5.3e+44, b: -8.62, Ea: 1.2360899e+05} +- equation: C4H6 <=> C4H4 + H2 # Reaction 435 + rate-constant: {A: 2.5e+15, b: 0.0, Ea: 9.469885e+04} +- equation: PXC3H4 + CH3 <=> C4H6 + H # Reaction 436 + rate-constant: {A: 8.94e+07, b: 1.14, Ea: 1.23805e+04} +- equation: AXC3H4 + CH3 <=> C4H6 + H # Reaction 437 + rate-constant: {A: 2.83e+08, b: 1.06, Ea: 1.116157e+04} +- equation: C4H6 + H <=> NXC4H5 + H2 # Reaction 438 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.223948e+04} +- equation: C4H6 + H <=> IXC4H5 + H2 # Reaction 439 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 9239.96} +- equation: NXC4H5 + OH <=> C4H6 + O # Reaction 440 + rate-constant: {A: 2.2e+11, b: 0.0, Ea: 0.0} +- equation: C4H6 + O <=> IXC4H5 + OH # Reaction 441 + rate-constant: {A: 7.5e+06, b: 1.9, Ea: 3740.44} +- equation: C4H6 + OH <=> NXC4H5 + H2O # Reaction 442 + rate-constant: {A: 6.2e+06, b: 2.0, Ea: 3429.73} +- equation: C4H6 + OH <=> IXC4H5 + H2O # Reaction 443 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.21} +- equation: C4H6 + CH3 <=> NXC4H5 + CH4 # Reaction 444 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 2.283461e+04} +- equation: C4H6 + CH3 <=> IXC4H5 + CH4 # Reaction 445 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.979924e+04} +- equation: C4H6 + C2H3 <=> NXC4H5 + C2H4 # Reaction 446 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.283461e+04} +- equation: C4H6 + C2H3 <=> IXC4H5 + C2H4 # Reaction 447 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 1.979924e+04} +- equation: C4H6 + O => AXC3H5 + CO + H # Reaction 448 + rate-constant: {A: 7.66e+09, b: 0.88, Ea: 1140.06} +- equation: C4H6 + O <=> PXC3H4 + CH2O # Reaction 449 + rate-constant: {A: 7.15e+04, b: 2.47, Ea: 929.73} +- equation: C4H6 + O <=> AXC3H5 + HCO # Reaction 450 + rate-constant: {A: 3.89e+08, b: 1.36, Ea: 886.71} +- equation: C4H6 + OH <=> AXC3H5 + CH2O # Reaction 451 + rate-constant: {A: 3.75e+36, b: -7.8, Ea: 7060.23} +- equation: C4H4 + H <=> NXC4H5 # Reaction 452 + rate-constant: {A: 1.3e+51, b: -11.92, Ea: 1.650096e+04} +- equation: C4H4 + H <=> IXC4H5 # Reaction 453 + rate-constant: {A: 4.9e+51, b: -11.92, Ea: 1.770076e+04} +- equation: NXC4H5 <=> IXC4H5 # Reaction 454 + rate-constant: {A: 1.5e+67, b: -16.89, Ea: 5.910612e+04} +- equation: NXC4H5 + H <=> IXC4H5 + H # Reaction 455 + rate-constant: {A: 3.1e+26, b: -3.35, Ea: 1.742352e+04} +- equation: NXC4H5 + H <=> C4H4 + H2 # Reaction 456 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + OH <=> C4H4 + H2O # Reaction 457 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + HCO <=> C4H6 + CO # Reaction 458 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + H2O2 <=> C4H6 + HO2 # Reaction 459 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: NXC4H5 + HO2 <=> C4H6 + O2 # Reaction 460 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + O <=> AXC3H5 + CO # Reaction 461 + rate-constant: {A: 1.03e+13, b: 0.21, Ea: -427.82} +- equation: NXC4H5 + O2 <=> C4H4 + HO2 # Reaction 462 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: NXC4H5 + O2 => AXC3H5 + CO + O # Reaction 463 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: NXC4H5 + O2 <=> HCO + C2H3CHO # Reaction 464 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: IXC4H5 + H <=> C4H4 + H2 # Reaction 465 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + H <=> C3H3 + CH3 # Reaction 466 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.48} +- equation: IXC4H5 + OH <=> C4H4 + H2O # Reaction 467 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + HCO <=> C4H6 + CO # Reaction 468 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + HO2 <=> C4H6 + O2 # Reaction 469 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + H2O2 <=> C4H6 + HO2 # Reaction 470 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: IXC4H5 + O2 <=> CH2CO + CH2CHO # Reaction 471 + rate-constant: {A: 2.16e+10, b: 0.0, Ea: 2500.0} +- equation: IXC4H5 + O <=> C3H3 + CH2O # Reaction 472 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: NXC4H5 + C2H3 <=> A1XC6H6 + H2 # Reaction 473 + rate-constant: {A: 1.84e-13, b: 7.07, Ea: -3611.38} +- equation: OCHO + HO2 => HOCHO + O2 # Reaction 474 + rate-constant: {A: 3.5e+10, b: 0.0, Ea: -3275.1} +- equation: OCHO + M => H + CO2 + M # Reaction 475 + type: three-body + rate-constant: {A: 2.443e+15, b: -0.5, Ea: 2.65e+04} +- equation: CH2O + OCHO => HCO + HOCHO # Reaction 476 + rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.35999e+04} +- equation: OCHO + H2O2 => HOCHO + HO2 # Reaction 477 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: HOCHO + HO2 => H2O2 + CO + OH # Reaction 478 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: HOCHO + OH => H2O + CO2 + H # Reaction 479 + rate-constant: {A: 2.62e+06, b: 2.06, Ea: 916.11} +- equation: HOCHO <=> HCO + OH # Reaction 480 + rate-constant: {A: 4.593e+18, b: -0.46, Ea: 1.0829995e+05} +- equation: HOCHO + M => CO2 + H2 + M # Reaction 481 + type: three-body + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 5.7e+04} +- equation: HOCHO + H => H2 + CO + OH # Reaction 482 + rate-constant: {A: 6.03e+13, b: -0.35, Ea: 2988.05} +- equation: HOCHO + H => H2 + CO2 + H # Reaction 483 + rate-constant: {A: 4.24e+06, b: 2.1, Ea: 4868.07} +- equation: HOCHO + CH3 => CH4 + CO + OH # Reaction 484 + rate-constant: {A: 3.9e-07, b: 5.8, Ea: 2200.05} +- equation: HOCHO + OH => H2O + CO + OH # Reaction 485 + rate-constant: {A: 1.85e+07, b: 1.51, Ea: -962.0} +- equation: HOCH2O <=> HOCHO + H # Reaction 486 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.49001e+04} +- equation: HOCH2O <=> CH2O + OH # Reaction 487 + rate-constant: {A: 1.643e+14, b: -0.1, Ea: 2.189006e+04} +- equation: CH3O2H <=> CH3O + OH # Reaction 488 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 4.229995e+04} +- equation: O2CHO => HCO + O2 # Reaction 489 + rate-constant: {A: 7.766e+26, b: -3.96, Ea: 4.422992e+04} +- equation: HCO + O2 => O2CHO # Reaction 490 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1099.9} +- equation: CH2O + O2CHO => HCO + HO2CHO # Reaction 491 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: HO2CHO => OCHO + OH # Reaction 492 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.01501e+04} +- equation: C2H2 + O2 => HCCO + OH # Reaction 493 + rate-constant: {A: 2.0e+08, b: 1.5, Ea: 3.00999e+04} +- equation: C2H4 (+M) => C2H2 + H2 (+M) # Reaction 494 + type: falloff + low-P-rate-constant: {A: 1.5e+15, b: 0.0, Ea: 5.544001e+04} + high-P-rate-constant: {A: 1.8e+13, b: 0.0, Ea: 7.6e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C2H5 + O2 => C2H4O2H # Reaction 495 + rate-constant: {A: 2.42e+35, b: -8.03, Ea: 8311.9} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CH3O2 + C2H5 => CH3O + C2H5O # Reaction 496 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: HCCO + O2 => CO2 + HCO # Reaction 497 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: -853.97} +- equation: SXCH2 + CH2CO => C2H4 + CO # Reaction 498 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} +- equation: C2H3O1X2 <=> CH3CO # Reaction 499 + rate-constant: {A: 8.5e+14, b: 0.0, Ea: 1.4e+04} +- equation: C2H3O1X2 <=> CH2CHO # Reaction 500 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.4e+04} +- equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 501 + duplicate: true + type: falloff + low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.252008e+04} + high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.671989e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C2H4OH <=> C2H4 + OH # Reaction 502 + rate-constant: {A: 1.293e+12, b: -0.37, Ea: 2.68499e+04} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CH3CO2 + M => CH3 + CO2 + M # Reaction 503 + type: three-body + rate-constant: {A: 4.4e+15, b: 0.0, Ea: 1.05e+04} +- equation: C2H4O2H <=> C2H4 + HO2 # Reaction 504 + rate-constant: {A: 9.29e+30, b: -6.1, Ea: 1.992997e+04} +- equation: C2H5O2 <=> C2H5 + O2 # Reaction 505 + rate-constant: {A: 4.93e+50, b: -11.5, Ea: 4.225e+04} +- equation: C2H5O2 <=> C2H4 + HO2 # Reaction 506 + rate-constant: {A: 3.37e+55, b: -13.42, Ea: 4.466993e+04} +- equation: C2H5O2 => C2H4O2H # Reaction 507 + rate-constant: {A: 5.64e+47, b: -11.44, Ea: 3.732003e+04} +- equation: CH3CO3 + HO2 => CH3CO3H + O2 # Reaction 508 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: CH2O + CH3CO3 => HCO + CH3CO3H # Reaction 509 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: H2O2 + CH3CO3 => HO2 + CH3CO3H # Reaction 510 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 9935.95} +- equation: CH3CO3 <=> CH3CO + O2 # Reaction 511 + rate-constant: {A: 4.625e+19, b: -1.9, Ea: 3.955999e+04} +- equation: CH3CHO + CH3CO3 => CH3CO + CH3CO3H # Reaction 512 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: CH3CO3H => CH3CO2 + OH # Reaction 513 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.01501e+04} +- equation: HOC2H4O2 <=> C2H4OH + O2 # Reaction 514 + rate-constant: {A: 3.9e+16, b: -1.0, Ea: 3.0e+04} +- equation: HOC2H4O2 => OH + 2 CH2O # Reaction 515 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.89001e+04} +- equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 516 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 4.49001e+04} +- equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 517 + rate-constant: {A: 2.277e-05, b: 5.06, Ea: 1.021453e+04} +- equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 518 + rate-constant: {A: 0.03337, b: 4.12, Ea: 1.623566e+04} +- equation: CH3OH + HCO <=> CH2OH + CH2O # Reaction 519 + rate-constant: {A: 9635.0, b: 2.9, Ea: 1.310994e+04} +- equation: CH3O + CH3OH <=> CH3OH + CH2OH # Reaction 520 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4059.99} +- equation: CH2OH + HCO <=> 2 CH2O # Reaction 521 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 522 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + CH3O <=> CH3OH + CH2O # Reaction 523 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HCO <=> CH3OH + CO # Reaction 524 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 CH2OH <=> CH3OH + CH2O # Reaction 525 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + HCO <=> CH3OH + CO # Reaction 526 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 527 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: 2 CH3O <=> CH3OH + CH2O # Reaction 528 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5OH + O <=> CH3CHOH + OH # Reaction 529 + rate-constant: {A: 1.88e+07, b: 1.85, Ea: 1824.09} +- equation: C2H5OH + O <=> C2H4OH + OH # Reaction 530 + rate-constant: {A: 9.41e+07, b: 1.7, Ea: 5458.89} +- equation: C2H5OH + O <=> C2H5O + OH # Reaction 531 + rate-constant: {A: 1.58e+07, b: 2.0, Ea: 4447.9} +- equation: C2H5OH (+M) <=> CH3 + CH2OH (+M) # Reaction 532 + type: falloff + low-P-rate-constant: {A: 2.88e+85, b: -18.9, Ea: 1.099001e+05} + high-P-rate-constant: {A: 5.94e+23, b: -1.68, Ea: 9.1163e+04} + Troe: {A: 0.5, T3: 200.0, T1: 890.0, T2: 4600.0} + efficiencies: {N2: 1.26, H2: 2.0, H2O: 5.0, CO: 2.0, CO2: 3.0} +- equation: C2H5OH (+M) <=> C2H4 + H2O (+M) # Reaction 533 + type: falloff + low-P-rate-constant: {A: 2.57e+83, b: -18.85, Ea: 8.645005e+04} + high-P-rate-constant: {A: 2.79e+13, b: 0.09, Ea: 6.613599e+04} + Troe: {A: 0.7, T3: 350.0, T1: 800.0, T2: 3800.0} + efficiencies: {H2O: 5.0} +- equation: C2H5OH (+M) <=> CH3CHO + H2 (+M) # Reaction 534 + type: falloff + low-P-rate-constant: {A: 4.46e+87, b: -19.42, Ea: 1.155999e+05} + high-P-rate-constant: {A: 7.24e+11, b: 0.095, Ea: 9.100693e+04} + Troe: {A: 0.9, T3: 900.0, T1: 1100.0, T2: 3500.0} + efficiencies: {N2: 1.26, H2O: 5.0} +- equation: C2H5OH (+M) <=> C2H5 + OH (+M) # Reaction 535 + type: falloff + low-P-rate-constant: {A: 3.25e+85, b: -18.81, Ea: 1.149001e+05} + high-P-rate-constant: {A: 1.25e+23, b: -1.54, Ea: 9.600502e+04} + Troe: {A: 0.5, T3: 300.0, T1: 900.0, T2: 5000.0} + efficiencies: {H2: 2.0, H2O: 5.0, CO: 2.0, CO2: 3.0} +- equation: C2H5OH + OH <=> C2H4OH + H2O # Reaction 536 + rate-constant: {A: 6200.0, b: 2.68, Ea: -576.0} +- equation: C2H5OH + OH <=> C2H5O + H2O # Reaction 537 + rate-constant: {A: 281.0, b: 2.97, Ea: -580.07} +- equation: C2H5OH + OH <=> CH3CHOH + H2O # Reaction 538 + rate-constant: {A: 3.09e+10, b: 0.5, Ea: -380.02} +- equation: C2H5OH + H <=> C2H4OH + H2 # Reaction 539 + rate-constant: {A: 1878.0, b: 3.2, Ea: 7150.1} +- equation: C2H5OH + H <=> CH3CHOH + H2 # Reaction 540 + rate-constant: {A: 1.794e+05, b: 2.53, Ea: 3419.93} +- equation: C2H5OH + H <=> C2H5O + H2 # Reaction 541 + rate-constant: {A: 5.55e-23, b: 10.6, Ea: -4458.89} +- equation: C2H5OH + CH3 <=> C2H4OH + CH4 # Reaction 542 + rate-constant: {A: 990.0, b: 3.3, Ea: 1.229111e+04} +- equation: C2H5OH + CH3 <=> CH3CHOH + CH4 # Reaction 543 + rate-constant: {A: 59.7, b: 3.37, Ea: 7635.04} +- equation: C2H5OH + CH3 <=> C2H5O + CH4 # Reaction 544 + rate-constant: {A: 6.105, b: 3.57, Ea: 7722.04} +- equation: C2H5OH + HO2 <=> CH3CHOH + H2O2 # Reaction 545 + rate-constant: {A: 8200.0, b: 2.55, Ea: 1.075e+04} +- equation: C2H5OH + HO2 <=> C2H4OH + H2O2 # Reaction 546 + rate-constant: {A: 1.23e+04, b: 2.55, Ea: 1.575e+04} +- equation: C2H5OH + HO2 <=> C2H5O + H2O2 # Reaction 547 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 2.4e+04} +- equation: CH3CHO + HO2 <=> CH2CHO + H2O2 # Reaction 548 + rate-constant: {A: 2.32e+11, b: 0.4, Ea: 1.486401e+04} +- equation: CH3CHO + OH <=> CH2CHO + H2O # Reaction 549 + rate-constant: {A: 3.37e+11, b: 0.0, Ea: -619.98} +- equation: CH3CHO + CH3 <=> CH2CHO + CH4 # Reaction 550 + rate-constant: {A: 24.5, b: 3.15, Ea: 5727.06} +- equation: CH2CHO + HO2 <=> CH3CHO + O2 # Reaction 551 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CHO + HO2 <=> CH2O + HCO + OH # Reaction 552 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H5O + OH <=> CH3CHO + H2O # Reaction 553 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + H <=> C2H4 + H2O # Reaction 554 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + H <=> CH3 + CH2OH # Reaction 555 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + CO <=> C2H5 + CO2 # Reaction 556 + rate-constant: {A: 468.0, b: 3.16, Ea: 5380.02} +- equation: CH3CHOH + O <=> CH3CHO + OH # Reaction 557 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + OH <=> CH3CHO + H2O # Reaction 558 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + O2 <=> CH3CHO + HO2 # Reaction 559 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5569.07} +- equation: CH3CHOH + H <=> C2H4 + H2O # Reaction 560 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + H <=> CH3 + CH2OH # Reaction 561 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + M <=> CH3CHO + H + M # Reaction 562 + type: three-body + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.187691e+04} +- equation: CH3CHOH + HO2 <=> CH3CHO + 2 OH # Reaction 563 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + H <=> THFXC4H8O # Reaction 564 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + H <=> THFXC4H8O # Reaction 565 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: THFXC4H8O (+M) <=> C3H6 + CH2O (+M) # Reaction 566 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 2.48e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: THFXC4H8O (+M) <=> C2H4 + CH3CHO (+M) # Reaction 567 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: THFXC4H8O (+M) <=> C2H4 + CH3CHO (+M) # Reaction 568 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: THFXC4H8O + OH <=> CYCCCCJO + H2O # Reaction 569 + rate-constant: {A: 2.24e+11, b: 0.5, Ea: -380.02} +- equation: THFXC4H8O + OH <=> CYCCCJCO + H2O # Reaction 570 + rate-constant: {A: 9.4e+07, b: 1.61, Ea: -34.89} +- equation: THFXC4H8O + HO2 <=> CYCCCCJO + H2O2 # Reaction 571 + rate-constant: {A: 5.9e+04, b: 2.6, Ea: 1.39001e+04} +- equation: THFXC4H8O + HO2 <=> CYCCCJCO + H2O2 # Reaction 572 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: THFXC4H8O + O2 <=> CYCCCCJO + HO2 # Reaction 573 + rate-constant: {A: 5.2e+13, b: 0.0, Ea: 4.579995e+04} +- equation: THFXC4H8O + H <=> CYCCCCJO + H2 # Reaction 574 + rate-constant: {A: 1.15e+06, b: 2.49, Ea: 2330.07} +- equation: THFXC4H8O + O <=> CYCCCCJO + OH # Reaction 575 + rate-constant: {A: 2.9e+05, b: 2.47, Ea: 875.96} +- equation: THFXC4H8O + CH3O2 <=> CYCCCCJO + CH3O2H # Reaction 576 + rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.44001e+04} +- equation: THFXC4H8O + CYCCCGO2GCO <=> CYCCCCJO + CYCCCGO2HGCO # Reaction 577 + rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.44001e+04} +- equation: THFXC4H8O + CH3 <=> CYCCCCJO + CH4 # Reaction 578 + rate-constant: {A: 40.0, b: 3.37, Ea: 7630.02} +- equation: THFXC4H8O + C2H5 <=> CYCCCCJO + C2H6 # Reaction 579 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: THFXC4H8O + C2H3 <=> CYCCCCJO + C2H4 # Reaction 580 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 5200.05} +- equation: THFXC4H8O + CH3O <=> CYCCCCJO + CH3OH # Reaction 581 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4500.0} +- equation: THFXC4H8O + C2H5O <=> CYCCCCJO + C2H5OH # Reaction 582 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4500.0} +- equation: THFXC4H8O + CYCCCJCO <=> CYCCCCJO + THFXC4H8O # Reaction 583 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: CYCCCCJO + CH2O <=> THFXC4H8O + HCO # Reaction 584 + rate-constant: {A: 2.25e+04, b: 2.61, Ea: 6700.05} +- equation: CYCCCCJO + CH3CHO <=> THFXC4H8O + CH3CO # Reaction 585 + rate-constant: {A: 1.12e+04, b: 2.61, Ea: 6700.05} +- equation: THFXC4H8O + O2 <=> CYCCCJCO + HO2 # Reaction 586 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.979995e+04} +- equation: THFXC4H8O + H <=> CYCCCJCO + H2 # Reaction 587 + rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4469.89} +- equation: THFXC4H8O + O <=> CYCCCJCO + OH # Reaction 588 + rate-constant: {A: 9.54e+04, b: 2.71, Ea: 2109.94} +- equation: THFXC4H8O + CH3O2 <=> CYCCCJCO + CH3O2H # Reaction 589 + rate-constant: {A: 20.4, b: 3.58, Ea: 1.479995e+04} +- equation: THFXC4H8O + CYCCCGO2GCO <=> CYCCCJCO + CYCCCGO2HGCO # Reaction 590 + rate-constant: {A: 20.4, b: 3.58, Ea: 1.479995e+04} +- equation: THFXC4H8O + CH3 <=> CYCCCJCO + CH4 # Reaction 591 + rate-constant: {A: 5.41e+04, b: 2.26, Ea: 7289.91} +- equation: THFXC4H8O + C2H5 <=> CYCCCJCO + C2H6 # Reaction 592 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: THFXC4H8O + C2H3 <=> CYCCCJCO + C2H4 # Reaction 593 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.679995e+04} +- equation: THFXC4H8O + CH3O <=> CYCCCJCO + CH3OH # Reaction 594 + rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} +- equation: CYCCCJCO + CH2O <=> THFXC4H8O + HCO # Reaction 595 + rate-constant: {A: 2000.0, b: 2.61, Ea: 6700.05} +- equation: CYCCCJCO + CH3CHO <=> THFXC4H8O + CH3CO # Reaction 596 + rate-constant: {A: 1000.0, b: 2.61, Ea: 6700.05} +- equation: CYCCCCJO + H <=> CYCCCDCO + H2 # Reaction 597 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + OH <=> CYCCCDCO + H2O # Reaction 598 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + O <=> CYCCCDCO + OH # Reaction 599 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + CH3 <=> CYCCCDCO + CH4 # Reaction 600 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + CH3O <=> CYCCCDCO + CH3OH # Reaction 601 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + H <=> CYCCDCCO + H2 # Reaction 602 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + OH <=> CYCCDCCO + H2O # Reaction 603 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + O <=> CYCCDCCO + OH # Reaction 604 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + CH3 <=> CYCCDCCO + CH4 # Reaction 605 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + CH3O <=> CYCCDCCO + CH3OH # Reaction 606 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H6CHOX1 <=> CYCCCCJO # Reaction 607 + rate-constant: {A: 2.78e+11, b: 0.0, Ea: 1.8e+04} +- equation: C4H7O1X4 <=> CYCCCJCO # Reaction 608 + rate-constant: {A: 1.83e+12, b: 0.0, Ea: 1.829995e+04} +- equation: CYCCCCJO + O2 <=> CYCCCDCO + HO2 # Reaction 609 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO + O2 <=> CYCCCDCO + HO2 # Reaction 610 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO + O2 <=> CYCCDCCO + HO2 # Reaction 611 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO <=> CYCCCCJO # Reaction 612 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: CYCCCDCO + H <=> CYCCJCDCO + H2 # Reaction 613 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCO + OH <=> CYCCJCDCO + H2O # Reaction 614 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCO + HO2 <=> CYCCJCDCO + H2O2 # Reaction 615 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCO + O <=> CYCCJCDCO + OH # Reaction 616 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCO + CH3 <=> CYCCJCDCO + CH4 # Reaction 617 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCO + CH3O <=> CYCCJCDCO + CH3OH # Reaction 618 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCO + H <=> CYCCJCDCO + H2 # Reaction 619 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCO + OH <=> CYCCJCDCO + H2O # Reaction 620 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCO + HO2 <=> CYCCJCDCO + H2O2 # Reaction 621 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCO + O <=> CYCCJCDCO + OH # Reaction 622 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCO + CH3 <=> CYCCJCDCO + CH4 # Reaction 623 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCO + CH3O <=> CYCCJCDCO + CH3OH # Reaction 624 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCO + H <=> CYCCCCJO # Reaction 625 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCDCCO + H <=> CYCCCJCO # Reaction 626 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCDCO + OH <=> CYCCCGOHGCJO # Reaction 627 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCO + OH <=> CYCCCGOHGCJO # Reaction 628 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCGOHGCJO <=> C3H5O + CH2O # Reaction 629 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCCCDCO + O <=> HCOHCO + C2H4 # Reaction 630 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCO + O <=> C2H3CHO + CH2O # Reaction 631 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCO + O <=> C2H3CHO + CH2O # Reaction 632 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3CHCHO <=> CYCCJCDCO # Reaction 633 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: CYCCJCDCO + H <=> CYCCCDCO # Reaction 634 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCJCDCO + H <=> CYCCDCCO # Reaction 635 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCDCO <=> SXC3H5CHO # Reaction 636 + rate-constant: {A: 4.57e+14, b: 0.0, Ea: 6.357003e+04} +- equation: CYCCCDCO <=> CYC3H5GCHOG # Reaction 637 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 5.629995e+04} +- equation: CYC3H5GCHOG <=> SXC3H5CHO # Reaction 638 + rate-constant: {A: 4.07e+14, b: 0.0, Ea: 5.888002e+04} +- equation: C3H6CHOX1 <=> C2H4 + CH2CHO # Reaction 639 + rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.196989e+04} +- equation: C4H7O1X4 => CH2O + AXC3H5 # Reaction 640 + rate-constant: {A: 2.412e+16, b: -1.14, Ea: 7549.95} +- equation: CH2O + AXC3H5 => C4H7O1X4 # Reaction 641 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C2H3CHCHO + HO2 => C2H3CHO + HCO + OH # Reaction 642 + rate-constant: {A: 8.91e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5CHO + OH <=> SXC3H5CO + H2O # Reaction 643 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: SXC3H5 + CO <=> SXC3H5CO # Reaction 644 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 8000.0} +- equation: SXC3H5CHO + HO2 <=> SXC3H5CO + H2O2 # Reaction 645 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: SXC3H5CHO + CH3 <=> SXC3H5CO + CH4 # Reaction 646 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8700.05} +- equation: SXC3H5CHO + O <=> SXC3H5CO + OH # Reaction 647 + rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.1} +- equation: SXC3H5CHO + O2 <=> SXC3H5CO + HO2 # Reaction 648 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.75999e+04} +- equation: SXC3H5CHO + H <=> SXC3H5CO + H2 # Reaction 649 + rate-constant: {A: 2.6e+12, b: 0.0, Ea: 2599.9} +- equation: C5H9OX5 + H <=> MTHFX2 # Reaction 650 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + H <=> MTHFX2 # Reaction 651 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + H <=> MTHFX2 # Reaction 652 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + H <=> MTHFX2 # Reaction 653 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX1 + H (+M) <=> MTHFX2 (+M) # Reaction 654 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6684.99} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1579.83} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: MTHFX2 <=> CYCCCCJO + CH3 # Reaction 655 + rate-constant: {A: 4.214e+24, b: -2.329, Ea: 8.809106e+04} +- equation: MTHFX2 (+M) <=> C4H8X1 + CH2O (+M) # Reaction 656 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 657 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 658 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 659 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: MTHFX2 (+M) <=> C2H4 + CH3COCH3 (+M) # Reaction 660 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: MTHFX2 (+M) <=> C2H4 + CH3COCH3 (+M) # Reaction 661 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: MTHFX2 + H <=> C5H9OX1 + H2 # Reaction 662 + rate-constant: {A: 1070.0, b: 3.064, Ea: 6.45} +- equation: MTHFX2 + H <=> C5H9OX2 + H2 # Reaction 663 + rate-constant: {A: 1.96e+05, b: 2.354, Ea: 637.67} +- equation: MTHFX2 + H <=> C5H9OX3 + H2 # Reaction 664 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: MTHFX2 + H <=> C5H9OX4 + H2 # Reaction 665 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: MTHFX2 + H <=> C5H9OX5 + H2 # Reaction 666 + rate-constant: {A: 5.8e+05, b: 2.49, Ea: 2330.07} +- equation: MTHFX2 + OH <=> C5H9OX1 + H2O # Reaction 667 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX2 + H2O # Reaction 668 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX3 + H2O # Reaction 669 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX4 + H2O # Reaction 670 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX5 + H2O # Reaction 671 + rate-constant: {A: 1.12e+11, b: 0.5, Ea: -380.02} +- equation: MTHFX2 + HO2 <=> C5H9OX1 + H2O2 # Reaction 672 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX2 + H2O2 # Reaction 673 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX3 + H2O2 # Reaction 674 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX4 + H2O2 # Reaction 675 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX5 + H2O2 # Reaction 676 + rate-constant: {A: 5.9e+04, b: 2.6, Ea: 1.39001e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX1 + CH4 # Reaction 677 + rate-constant: {A: 487.0, b: 2.886, Ea: 1.493499e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX2 + CH4 # Reaction 678 + rate-constant: {A: 1220.0, b: 2.818, Ea: 8721.08} +- equation: MTHFX2 + CH3 <=> C5H9OX3 + CH4 # Reaction 679 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX4 + CH4 # Reaction 680 + rate-constant: {A: 2.71e+04, b: 2.26, Ea: 7289.91} +- equation: MTHFX2 + CH3 <=> C5H9OX5 + CH4 # Reaction 681 + rate-constant: {A: 20.0, b: 3.37, Ea: 7630.02} +- equation: C5H9OX1 <=> CJCCOCDC # Reaction 682 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.177294e+04} +- equation: CJCCOCDC <=> C2H4 + C2H3OCH2 # Reaction 683 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.535803e+04} +- equation: C5H9OX1 <=> OJCCCCDC # Reaction 684 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.835492e+04} +- equation: OJCCCCDC <=> CH2O + C4H71X4 # Reaction 685 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.402892e+04} +- equation: C5H9OX2 <=> CJCOCGDCGC # Reaction 686 + rate-constant: {A: 7.41e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJCOCGDCGC <=> C2H4 + CH3COCH2 # Reaction 687 + rate-constant: {A: 6.88e+11, b: 0.0, Ea: 1.448303e+04} +- equation: C5H9OX2 <=> CJCCCGDOGC # Reaction 688 + rate-constant: {A: 4.88e+13, b: 0.0, Ea: 2.163002e+04} +- equation: CJCCCGDOGC <=> C2H4 + CH3COCH2 # Reaction 689 + rate-constant: {A: 2.76e+12, b: 0.0, Ea: 2.0674e+04} +- equation: C5H9OX3 <=> CJOCGCGCDC # Reaction 690 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJOCGCGCDC <=> CH2O + C4H71X3 # Reaction 691 + rate-constant: {A: 3.79e+13, b: 0.0, Ea: 1.747108e+04} +- equation: C5H9OX3 <=> OJCCCDCC # Reaction 692 + rate-constant: {A: 2.22e+13, b: 0.0, Ea: 2.958795e+04} +- equation: OJCCCDCC <=> CH2O + C4H72X1 # Reaction 693 + rate-constant: {A: 1.29e+13, b: 0.424, Ea: 1.904804e+04} +- equation: C5H9OX4 <=> CDCCCGCGOJ # Reaction 694 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.0951e+04} +- equation: CDCCCGCGOJ <=> AXC3H5 + CH3CHO # Reaction 695 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.649092e+04} +- equation: C5H9OX4 <=> CDCCOCJC # Reaction 696 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.161998e+04} +- equation: CDCCOCJC <=> AXC3H5 + CH3CHO # Reaction 697 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.551099e+04} +- equation: C5H9OX5 <=> CDCOCGCJGC # Reaction 698 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.326888e+04} +- equation: CDCOCGCJGC <=> C3H6 + CH2CHO # Reaction 699 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.104207e+04} +- equation: C5H9OX5 <=> ODCCCCJC # Reaction 700 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.182098e+04} +- equation: ODCCCCJC <=> C3H6 + CH2CHO # Reaction 701 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.978896e+04} +- equation: C2H4 + C2H3 <=> C4H72X1 # Reaction 702 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H72X1 (+M) => C4H6 + H (+M) # Reaction 703 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H72X1 + H (+M) <=> C4H8X1 (+M) # Reaction 704 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H72X1 + O2 <=> C4H6 + HO2 # Reaction 705 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H72X1 + OH <=> C4H6 + H2O # Reaction 706 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + CH3 <=> C4H6 + CH4 # Reaction 707 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + AXC3H5 <=> C3H6 + C4H6 # Reaction 708 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + O => C2H3CHO + CH3 # Reaction 709 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: C2H3CHO + CH3 => C4H72X1 + O # Reaction 710 + rate-constant: {A: 3.39e+15, b: -0.78, Ea: 8.15999e+04} +- equation: C4H72X1 + HO2 => C4H7O + OH # Reaction 711 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + OH => C4H72X1 + HO2 # Reaction 712 + rate-constant: {A: 7.29e+15, b: -1.09, Ea: 1.55e+04} +- equation: C4H72X1 + CH3O2 => C4H7O + CH3O # Reaction 713 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + CH3O => C4H72X1 + CH3O2 # Reaction 714 + rate-constant: {A: 7.12e+17, b: -1.67, Ea: 2.029995e+04} +- equation: H + C4H72X1 => C4H6 + H2 # Reaction 715 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: C4H6 + H2 => H + C4H72X1 # Reaction 716 + rate-constant: {A: 1.07e+13, b: 0.0, Ea: 5.679995e+04} +- equation: C2H5 + C4H72X1 => C4H6 + C2H6 # Reaction 717 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: C4H6 + C2H6 => C2H5 + C4H72X1 # Reaction 718 + rate-constant: {A: 3.21e+12, b: 0.0, Ea: 4.979995e+04} +- equation: C2H4 + C2H3 <=> C4H71X3 # Reaction 719 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H71X3 (+M) => C4H6 + H (+M) # Reaction 720 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X3 + H (+M) <=> C4H8X1 (+M) # Reaction 721 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X3 + O2 <=> C4H6 + HO2 # Reaction 722 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H71X3 + OH <=> C4H6 + H2O # Reaction 723 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + CH3 <=> C4H6 + CH4 # Reaction 724 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + AXC3H5 <=> C3H6 + C4H6 # Reaction 725 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + O => C2H3CHO + CH3 # Reaction 726 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: C2H3CHO + CH3 => C4H71X3 + O # Reaction 727 + rate-constant: {A: 3.39e+15, b: -0.78, Ea: 8.15999e+04} +- equation: C4H71X3 + HO2 => C4H7O + OH # Reaction 728 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + OH => C4H71X3 + HO2 # Reaction 729 + rate-constant: {A: 7.29e+15, b: -1.09, Ea: 1.55e+04} +- equation: C4H71X3 + CH3O2 => C4H7O + CH3O # Reaction 730 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + CH3O => C4H71X3 + CH3O2 # Reaction 731 + rate-constant: {A: 7.12e+17, b: -1.67, Ea: 2.029995e+04} +- equation: H + C4H71X3 => C4H6 + H2 # Reaction 732 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: C4H6 + H2 => H + C4H71X3 # Reaction 733 + rate-constant: {A: 1.07e+13, b: 0.0, Ea: 5.679995e+04} +- equation: C2H5 + C4H71X3 => C4H6 + C2H6 # Reaction 734 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: C4H6 + C2H6 => C2H5 + C4H71X3 # Reaction 735 + rate-constant: {A: 3.21e+12, b: 0.0, Ea: 4.979995e+04} +- equation: C2H3OCH2 => C2H3 + CH2O # Reaction 736 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 2.55e+04} +- equation: C2H3 + CH2O => C2H3OCH2 # Reaction 737 + rate-constant: {A: 2.6e+05, b: 1.879, Ea: 1.670005e+04} +- equation: CH3COCH2 => C2H5 + CO # Reaction 738 + rate-constant: {A: 1.016e+30, b: -5.758, Ea: 2.577844e+04} +- equation: CH3COCH2 => CH2CO + CH3 # Reaction 739 + rate-constant: {A: 2.568e-26, b: 9.636, Ea: -1.209608e+04} +- equation: C5H9OX2 <=> CYCCCDCGCGO + H # Reaction 740 + rate-constant: {A: 2.84e+14, b: 0.0, Ea: 3.778489e+04} +- equation: C5H9OX3 <=> CYCCCDCGCGO + H # Reaction 741 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: C5H9OX3 <=> CYCCDCCGCGO + H # Reaction 742 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: C5H9OX4 <=> CYCCDCCGCGO + H # Reaction 743 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: C5H9OX4 <=> CYCDCCCGCGO + H # Reaction 744 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: CYCDCCCGCGO + H <=> C5H9OX5 # Reaction 745 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCDCO + CH3 <=> C5H9OX3 # Reaction 746 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: C5H9OX4 <=> C5H9OX5 # Reaction 747 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX3 <=> C5H9OX2 # Reaction 748 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX4 <=> C5H9OX3 # Reaction 749 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX2 <=> C5H9OX1 # Reaction 750 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX5 + H <=> CYCDCCCGCGO + H2 # Reaction 751 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + OH <=> CYCDCCCGCGO + H2O # Reaction 752 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + O <=> CYCDCCCGCGO + OH # Reaction 753 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + CH3 <=> CYCDCCCGCGO + CH4 # Reaction 754 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + CH3O <=> CYCDCCCGCGO + CH3OH # Reaction 755 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + H <=> CYCCDCCGCGO + H2 # Reaction 756 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + OH <=> CYCCDCCGCGO + H2O # Reaction 757 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + O <=> CYCCDCCGCGO + OH # Reaction 758 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + CH3 <=> CYCCDCCGCGO + CH4 # Reaction 759 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + CH3O <=> CYCCDCCGCGO + CH3OH # Reaction 760 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + H <=> CYCCDCCGCGO + H2 # Reaction 761 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + OH <=> CYCCDCCGCGO + H2O # Reaction 762 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + O <=> CYCCDCCGCGO + OH # Reaction 763 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + CH3 <=> CYCCDCCGCGO + CH4 # Reaction 764 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + CH3O <=> CYCCDCCGCGO + CH3OH # Reaction 765 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + H <=> CYCCCDCGCGO + H2 # Reaction 766 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + OH <=> CYCCCDCGCGO + H2O # Reaction 767 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + O <=> CYCCCDCGCGO + OH # Reaction 768 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + CH3 <=> CYCCCDCGCGO + CH4 # Reaction 769 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + CH3O <=> CYCCCDCGCGO + CH3OH # Reaction 770 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + O2 <=> CYCDCCCGCGO + HO2 # Reaction 771 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX4 + O2 <=> CYCDCCCGCGO + HO2 # Reaction 772 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX4 + O2 <=> CYCCDCCGCGO + HO2 # Reaction 773 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX3 + O2 <=> CYCCDCCGCGO + HO2 # Reaction 774 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX3 + O2 <=> CYCCCDCGCGO + HO2 # Reaction 775 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX2 + O2 <=> CYCCCDCGCGO + HO2 # Reaction 776 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCDCCCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 777 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCDCCCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 778 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCDCCCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 779 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCDCCCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 780 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCDCCCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 781 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCDCCCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 782 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 783 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 784 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 785 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 786 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 787 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 788 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 789 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 790 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 791 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 792 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 793 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 794 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCDCCCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 795 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 796 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCDCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 797 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCJCGOHGCCGCGO => C3H6 + HCOHCO + H # Reaction 798 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCDCCCGCGO + O <=> HCOHCO + C3H6 # Reaction 799 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 800 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 801 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 802 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H5CHCHO <=> CYCDCCJCGCGO # Reaction 803 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: C3H5CHCHO + O2 <=> SXC3H5CHO + OCHO # Reaction 804 + rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.35999e+04} +- equation: C3H5CHCHO <=> C4H71X3 + CO # Reaction 805 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} +- equation: CYCDCCJCGCGO + H <=> CYCDCCCGCGO # Reaction 806 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCGO + H <=> CYCCDCCGCGO # Reaction 807 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCGO + H <=> CYCCCDCGCGO # Reaction 808 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCOHCO (+M) <=> CH2O + CO (+M) # Reaction 809 + type: falloff + low-P-rate-constant: {A: 8.91e+16, b: 0.0, Ea: 4.920005e+04} + high-P-rate-constant: {A: 4.27e+12, b: 0.0, Ea: 5.05999e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C4H7O <=> CH3CHO + C2H3 # Reaction 810 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: C4H7O <=> C2H3CHO + CH3 # Reaction 811 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} +- equation: C2H4 + C2H3 <=> C4H71X4 # Reaction 812 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H71X4 (+M) => C4H6 + H (+M) # Reaction 813 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X4 + O2 <=> C4H6 + HO2 # Reaction 814 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H71X4 + OH <=> C4H6 + H2O # Reaction 815 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H71X4 + CH3 <=> C4H6 + CH4 # Reaction 816 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X4 + AXC3H5 <=> C3H6 + C4H6 # Reaction 817 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: CH3COCH3 (+M) <=> CH3CO + CH3 (+M) # Reaction 818 + type: falloff + low-P-rate-constant: {A: 7.013e+89, b: -20.38, Ea: 1.0720005e+05} + high-P-rate-constant: {A: 7.108e+21, b: -1.57, Ea: 8.467997e+04} + Troe: {A: 0.863, T3: 1.0e+10, T1: 416.4, T2: 3.29e+09} +- equation: CH3COCH3 + OH <=> CH3COCH2 + H2O # Reaction 819 + rate-constant: {A: 1.25e+05, b: 2.483, Ea: 445.03} +- equation: CH3COCH3 + H <=> CH3COCH2 + H2 # Reaction 820 + rate-constant: {A: 9.8e+05, b: 2.43, Ea: 5159.89} +- equation: CH3COCH3 + O <=> CH3COCH2 + OH # Reaction 821 + rate-constant: {A: 5.13e+11, b: 0.211, Ea: 4890.06} +- equation: CH3COCH3 + CH3 <=> CH3COCH2 + CH4 # Reaction 822 + rate-constant: {A: 3.96e+11, b: 0.0, Ea: 9783.94} +- equation: CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH # Reaction 823 + rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6460.09} +- equation: CH3COCH3 + O2 <=> CH3COCH2 + HO2 # Reaction 824 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 4.85e+04} +- equation: CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 # Reaction 825 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H # Reaction 826 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: C7H14X1 + H => C7H131X3 + H2 # Reaction 827 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: C7H131X3 + H2 => C7H14X1 + H # Reaction 828 + rate-constant: {A: 4.393e+06, b: 2.1, Ea: 2.061998e+04} +- equation: C7H14X1 + OH => C7H131X3 + H2O # Reaction 829 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: C7H131X3 + H2O => C7H14X1 + OH # Reaction 830 + rate-constant: {A: 1.557e+06, b: 2.38, Ea: 3.36501e+04} +- equation: C7H14X1 + CH3 => C7H131X3 + CH4 # Reaction 831 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: C7H131X3 + CH4 => C7H14X1 + CH3 # Reaction 832 + rate-constant: {A: 1254.0, b: 3.05, Ea: 2.489006e+04} +- equation: C7H14X1 + HO2 => C7H131X3 + H2O2 # Reaction 833 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C7H131X3 + H2O2 => C7H14X1 + HO2 # Reaction 834 + rate-constant: {A: 1.612e+06, b: 1.96, Ea: 1.463002e+04} +- equation: C7H14X1 + CH3O2 => C7H131X3 + CH3O2H # Reaction 835 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C7H131X3 + CH3O2H => C7H14X1 + CH3O2 # Reaction 836 + rate-constant: {A: 3.357e+06, b: 1.79, Ea: 1.160994e+04} +- equation: C7H14X1 + CH3O => C7H131X3 + CH3OH # Reaction 837 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: C7H131X3 + CH3OH => C7H14X1 + CH3O # Reaction 838 + rate-constant: {A: 251.0, b: 2.66, Ea: 2.728991e+04} +- equation: C7H14X1 => PXC4H9 + AXC3H5 # Reaction 839 + rate-constant: {A: 3.17e+21, b: -1.62, Ea: 7.533007e+04} +- equation: PXC4H9 + AXC3H5 => C7H14X1 # Reaction 840 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C7H131X3 <=> C4H6 + NXC3H7 # Reaction 841 + rate-constant: {A: 1.105e+19, b: -1.53, Ea: 4.070005e+04} +- equation: C7H133X1 => C2H4 + C5H91X1 # Reaction 842 + rate-constant: {A: 1.007e+17, b: -1.32, Ea: 4.398996e+04} +- equation: C2H4 + C5H91X1 => C7H133X1 # Reaction 843 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8299.95} +- equation: C5H91X1 => C2H2 + NXC3H7 # Reaction 844 + rate-constant: {A: 2.755e+15, b: -0.67, Ea: 3.079995e+04} +- equation: C2H2 + NXC3H7 => C5H91X1 # Reaction 845 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C6H12X1 => NXC3H7 + AXC3H5 # Reaction 846 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: NXC3H7 + AXC3H5 => C6H12X1 # Reaction 847 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H10X1 => C2H5 + AXC3H5 # Reaction 848 + rate-constant: {A: 9.864e+21, b: -2.086, Ea: 7.505999e+04} +- equation: C2H5 + AXC3H5 => C5H10X1 # Reaction 849 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: -596.08} +- equation: C5H10X1 + H <=> C5H91X3 + H2 # Reaction 850 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: C5H10X1 + O => C5H91X3 + OH # Reaction 851 + rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.09} +- equation: C5H91X3 + OH => C5H10X1 + O # Reaction 852 + rate-constant: {A: 2.658e+05, b: 2.6, Ea: 1.922992e+04} +- equation: C5H10X1 + OH => C5H91X3 + H2O # Reaction 853 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: C5H91X3 + H2O => C5H10X1 + OH # Reaction 854 + rate-constant: {A: 1.097e+05, b: 2.81, Ea: 3.33499e+04} +- equation: C5H10X1 + CH3 => C5H91X3 + CH4 # Reaction 855 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: C5H91X3 + CH4 => C5H10X1 + CH3 # Reaction 856 + rate-constant: {A: 88.4, b: 3.48, Ea: 2.459011e+04} +- equation: C5H10X1 + O2 => C5H91X3 + HO2 # Reaction 857 + rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.721989e+04} +- equation: C5H91X3 + HO2 => C5H10X1 + O2 # Reaction 858 + rate-constant: {A: 3.665e+10, b: 0.49, Ea: -152.01} +- equation: C5H10X1 + HO2 => C5H91X3 + H2O2 # Reaction 859 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C5H91X3 + H2O2 => C5H10X1 + HO2 # Reaction 860 + rate-constant: {A: 1.136e+05, b: 2.39, Ea: 1.433007e+04} +- equation: C5H10X1 + CH3O2 => C5H91X3 + CH3O2H # Reaction 861 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C5H91X3 + CH3O2H => C5H10X1 + CH3O2 # Reaction 862 + rate-constant: {A: 2.366e+05, b: 2.21, Ea: 1.130999e+04} +- equation: C5H10X1 + CH3O => C5H91X3 + CH3OH # Reaction 863 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: C5H91X3 + CH3OH => C5H10X1 + CH3O # Reaction 864 + rate-constant: {A: 17.69, b: 3.09, Ea: 2.698996e+04} +- equation: C5H91X3 => C4H6 + CH3 # Reaction 865 + rate-constant: {A: 7.554e+14, b: -0.52, Ea: 3.852008e+04} +- equation: C4H6 + CH3 => C5H91X3 # Reaction 866 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7799.95} +- equation: C2H3OH + O2 <=> CH2CHO + HO2 # Reaction 867 + rate-constant: {A: 5.31e+11, b: 0.21, Ea: 3.983007e+04} +- equation: C2H3OH + O <=> CH2CHO + OH # Reaction 868 + rate-constant: {A: 1.875e+06, b: 1.9, Ea: -859.94} +- equation: C2H3OH + OH <=> CH2CHO + H2O # Reaction 869 + rate-constant: {A: 3.33e+09, b: 1.1, Ea: 540.39} +- equation: C2H3OH + CH3 <=> CH2CHO + CH4 # Reaction 870 + rate-constant: {A: 2.03e-08, b: 5.9, Ea: 1052.1} +- equation: C2H3OH + CH3O2 <=> CH2CHO + CH3O2H # Reaction 871 + rate-constant: {A: 3400.0, b: 2.5, Ea: 8922.08} +- equation: C2H3OH + H <=> CH2CHO + H2 # Reaction 872 + rate-constant: {A: 1480.0, b: 3.077, Ea: 7219.89} +- equation: C2H3OH + H <=> C2H4OH # Reaction 873 + rate-constant: {A: 3.01e+08, b: 1.577, Ea: 3669.93} +- equation: C2H3OH + HO2 <=> CH3CHO + HO2 # Reaction 874 + rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6809.99} +- equation: C2H3OH <=> CH3CHO # Reaction 875 + rate-constant: {A: 4.42e+42, b: -9.09, Ea: 6.706931e+04} +- equation: CH2CCH2OH + H2O2 <=> C3H5OH + HO2 # Reaction 876 + rate-constant: {A: 3.01e+09, b: 0.0, Ea: 2582.93} +- equation: C3H5OH + OH <=> CH2CCH2OH + H2O # Reaction 877 + rate-constant: {A: 5.06e+12, b: 0.0, Ea: 5960.09} +- equation: C3H5OH + H <=> CH2CCH2OH + H2 # Reaction 878 + rate-constant: {A: 3.9e+05, b: 2.5, Ea: 5820.98} +- equation: C3H5OH + O2 <=> CH2CCH2OH + HO2 # Reaction 879 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.069001e+04} +- equation: C3H5OH + CH3 <=> CH2CCH2OH + CH4 # Reaction 880 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: 8030.11} +- equation: CH2CCH2OH + CH3 <=> IXC4H7OH # Reaction 881 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH + H <=> C3H5OH # Reaction 882 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH + O2 => CH2OH + CO + CH2O # Reaction 883 + rate-constant: {A: 4.335e+12, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH <=> C2H2 + CH2OH # Reaction 884 + rate-constant: {A: 2.163e+40, b: -8.31, Ea: 4.510994e+04} +- equation: AXC3H4 + OH <=> CH2CCH2OH # Reaction 885 + rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2000.0} +- equation: NXC4H9CHO + O2 <=> NXC4H9CO + HO2 # Reaction 886 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.755999e+04} +- equation: NXC4H9CHO + OH <=> NXC4H9CO + H2O # Reaction 887 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1299.95} +- equation: NXC4H9CHO + H <=> NXC4H9CO + H2 # Reaction 888 + rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.03} +- equation: NXC4H9CHO + O <=> NXC4H9CO + OH # Reaction 889 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: NXC4H9CHO + HO2 <=> NXC4H9CO + H2O2 # Reaction 890 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC4H9CHO + CH3 <=> NXC4H9CO + CH4 # Reaction 891 + rate-constant: {A: 8.9e-04, b: 4.62, Ea: 3210.09} +- equation: NXC4H9CHO + CH3O <=> NXC4H9CO + CH3OH # Reaction 892 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: NXC4H9CHO + CH3O2 <=> NXC4H9CO + CH3O2H # Reaction 893 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC4H9CO <=> PXC4H9 + CO # Reaction 894 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: AXC3H5CHO => AXC3H5 + HCO # Reaction 895 + rate-constant: {A: 1.813e+19, b: -1.08, Ea: 6.847992e+04} +- equation: AXC3H5 + HCO => AXC3H5CHO # Reaction 896 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H5CHO + OH => AXC3H5CO + H2O # Reaction 897 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: AXC3H5CO + H2O => AXC3H5CHO + OH # Reaction 898 + rate-constant: {A: 1.741e+10, b: 0.76, Ea: 3.120005e+04} +- equation: AXC3H5CHO + OH => C2H3CHCHO + H2O # Reaction 899 + rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.04} +- equation: C2H3CHCHO + H2O => AXC3H5CHO + OH # Reaction 900 + rate-constant: {A: 1.246e+08, b: 1.79, Ea: 3.492997e+04} +- equation: AXC3H5CHO + HO2 => AXC3H5CO + H2O2 # Reaction 901 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: AXC3H5CO + H2O2 => AXC3H5CHO + HO2 # Reaction 902 + rate-constant: {A: 1.152e+13, b: -0.33, Ea: 1.198996e+04} +- equation: AXC3H5CHO + HO2 => C2H3CHCHO + H2O2 # Reaction 903 + rate-constant: {A: 9630.0, b: 2.6, Ea: 1.390989e+04} +- equation: C2H3CHCHO + H2O2 => AXC3H5CHO + HO2 # Reaction 904 + rate-constant: {A: 2.283e+06, b: 2.06, Ea: 1.766993e+04} +- equation: AXC3H5CHO + CH3O2 => AXC3H5CO + CH3O2H # Reaction 905 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: AXC3H5CO + CH3O2H => AXC3H5CHO + CH3O2 # Reaction 906 + rate-constant: {A: 1.579e+13, b: -0.51, Ea: 1.127008e+04} +- equation: AXC3H5CHO + CH3O2 => C2H3CHCHO + CH3O2H # Reaction 907 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.704995e+04} +- equation: C2H3CHCHO + CH3O2H => AXC3H5CHO + CH3O2 # Reaction 908 + rate-constant: {A: 1.939e+15, b: -0.72, Ea: 2.009011e+04} +- equation: AXC3H5CO => AXC3H5 + CO # Reaction 909 + rate-constant: {A: 6.199e+15, b: -1.09, Ea: -330.07} +- equation: AXC3H5 + CO => AXC3H5CO # Reaction 910 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.99} +- equation: NXC4H9COCH3 + OH => NXC4H9COCH2 + H2O # Reaction 911 + rate-constant: {A: 5.1e+11, b: 0.0, Ea: 1191.92} +- equation: NXC4H9COCH2 + H2O => NXC4H9COCH3 + OH # Reaction 912 + rate-constant: {A: 6.786e+13, b: -0.7, Ea: 2.767997e+04} +- equation: NXC4H9COCH3 + HO2 => NXC4H9COCH2 + H2O2 # Reaction 913 + rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.469001e+04} +- equation: NXC4H9COCH2 + H2O2 => NXC4H9COCH3 + HO2 # Reaction 914 + rate-constant: {A: 1.88e+07, b: 1.52, Ea: 9712.0} +- equation: NXC4H9COCH3 + CH3O2 => NXC4H9COCH2 + CH3O2H # Reaction 915 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.758007e+04} +- equation: NXC4H9COCH2 + CH3O2H => NXC4H9COCH3 + CH3O2 # Reaction 916 + rate-constant: {A: 9.77e+15, b: -1.21, Ea: 1.188002e+04} +- equation: NXC4H9COCH2 => PXC4H9 + CH2CO # Reaction 917 + rate-constant: {A: 1.554e+18, b: -1.41, Ea: 4.314006e+04} +- equation: PXC4H9 + CH2CO => NXC4H9COCH2 # Reaction 918 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.15999e+04} +- equation: NXC3H7CHO + O2 <=> NXC3H7CO + HO2 # Reaction 919 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.755999e+04} +- equation: NXC3H7CHO + OH <=> NXC3H7CO + H2O # Reaction 920 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1299.95} +- equation: NXC3H7CHO + H <=> NXC3H7CO + H2 # Reaction 921 + rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.03} +- equation: NXC3H7CHO + O <=> NXC3H7CO + OH # Reaction 922 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: NXC3H7CHO + HO2 <=> NXC3H7CO + H2O2 # Reaction 923 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC3H7CHO + CH3 <=> NXC3H7CO + CH4 # Reaction 924 + rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.09} +- equation: NXC3H7CHO + CH3O <=> NXC3H7CO + CH3OH # Reaction 925 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: NXC3H7CHO + CH3O2 <=> NXC3H7CO + CH3O2H # Reaction 926 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC3H7CO <=> NXC3H7 + CO # Reaction 927 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C2H5 + HCO <=> C2H5CHO # Reaction 928 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: C2H5CHO + H <=> C2H5CO + H2 # Reaction 929 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C2H5CHO + O <=> C2H5CO + OH # Reaction 930 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C2H5CHO + OH <=> C2H5CO + H2O # Reaction 931 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: C2H5CHO + CH3 <=> C2H5CO + CH4 # Reaction 932 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.09} +- equation: C2H5CHO + HO2 <=> C2H5CO + H2O2 # Reaction 933 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C2H5CHO + CH3O <=> C2H5CO + CH3OH # Reaction 934 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H # Reaction 935 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.191993e+04} +- equation: C2H5CHO + C2H5 <=> C2H5CO + C2H6 # Reaction 936 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8000.0} +- equation: C2H5CHO + C2H5O <=> C2H5CO + C2H5OH # Reaction 937 + rate-constant: {A: 6.026e+11, b: 0.0, Ea: 3299.95} +- equation: C2H5CHO + O2 <=> C2H5CO + HO2 # Reaction 938 + rate-constant: {A: 1.005e+13, b: 0.0, Ea: 4.070005e+04} +- equation: C2H5CHO + C2H3 <=> C2H5CO + C2H4 # Reaction 939 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C2H5 + CO <=> C2H5CO # Reaction 940 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: C4H7CHO1X4 + OH => C4H7CO1X4 + H2O # Reaction 941 + rate-constant: {A: 3.37e+12, b: 0.0, Ea: -615.92} +- equation: C4H7CO1X4 + H2O => C4H7CHO1X4 + OH # Reaction 942 + rate-constant: {A: 2.398e+12, b: -0.02, Ea: 3.094001e+04} +- equation: C4H7CHO1X4 + HO2 => C4H7CO1X4 + H2O2 # Reaction 943 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: C4H7CO1X4 + H2O2 => C4H7CHO1X4 + HO2 # Reaction 944 + rate-constant: {A: 4.225e+12, b: -0.35, Ea: 1.201004e+04} +- equation: C4H7CHO1X4 + CH3O2 => C4H7CO1X4 + CH3O2H # Reaction 945 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C4H7CO1X4 + CH3O2H => C4H7CHO1X4 + CH3O2 # Reaction 946 + rate-constant: {A: 4.861e+13, b: -0.52, Ea: 1.296989e+04} +- equation: C4H7CO1X4 => C4H71X4 + CO # Reaction 947 + rate-constant: {A: 7.372e+18, b: -1.76, Ea: 1.522992e+04} +- equation: C4H71X4 + CO => C4H7CO1X4 # Reaction 948 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.99} +- equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 949 + duplicate: true + type: falloff + low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.45999e+04} + high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69001e+04} + Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} +- equation: CH3CO + H <=> CH2CO + H2 # Reaction 950 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + O <=> CH2CO + OH # Reaction 951 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + CH3 <=> CH2CO + CH4 # Reaction 952 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CO <=> C2H3CO # Reaction 953 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: PXC4H9 <=> SXC4H9 # Reaction 954 + duplicate: true + rate-constant: {A: 3.56e+10, b: 0.88, Ea: 3.729995e+04} +- equation: PXC4H9 <=> SXC4H9 # Reaction 955 + duplicate: true + rate-constant: {A: 3.8e+10, b: 0.67, Ea: 3.65999e+04} +- equation: C2H5 + C2H4 <=> PXC4H9 # Reaction 956 + rate-constant: {A: 1.32e+04, b: 2.48, Ea: 6130.02} +- equation: C3H6 + CH3 <=> SXC4H9 # Reaction 957 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: C4H8X1 + H <=> PXC4H9 # Reaction 958 + rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2619.98} +- equation: C4H8X1 + H <=> SXC4H9 # Reaction 959 + rate-constant: {A: 4.24e+11, b: 0.51, Ea: 1229.92} +- equation: PXC4H9 + O2 <=> C4H8X1 + HO2 # Reaction 960 + rate-constant: {A: 0.837, b: 3.59, Ea: 1.196009e+04} +- equation: SXC4H9 + O2 <=> C4H8X1 + HO2 # Reaction 961 + rate-constant: {A: 0.535, b: 3.71, Ea: 9321.94} +- equation: C2H3 + C2H5 <=> C4H8X1 # Reaction 962 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + CH3 (+M) <=> C4H8X1 (+M) # Reaction 963 + type: falloff + low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} + high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.19} + Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: H + C4H71X3 <=> C4H8X1 # Reaction 964 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC4H9 + O2 <=> PXC4H9O2 # Reaction 965 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: SXC4H9 + O2 <=> SXC4H9O2 # Reaction 966 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: PXC4H9O2 <=> C4H8OOH1X2 # Reaction 967 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.18499e+04} +- equation: PXC4H9O2 <=> C4H8OOH1X3 # Reaction 968 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: PXC4H9O2 <=> C4H8OOH1X4 # Reaction 969 + rate-constant: {A: 4.688e+09, b: 0.0, Ea: 2.23499e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X1 # Reaction 970 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3.45e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X3 # Reaction 971 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.18499e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X4 # Reaction 972 + rate-constant: {A: 3.75e+10, b: 0.0, Ea: 2.44001e+04} +- equation: PXC4H9O2 <=> C4H8X1 + HO2 # Reaction 973 + rate-constant: {A: 4.308e+36, b: -7.5, Ea: 3.951004e+04} +- equation: SXC4H9O2 <=> C4H8X1 + HO2 # Reaction 974 + rate-constant: {A: 5.98e+42, b: -9.43, Ea: 4.153011e+04} +- equation: SXC4H9O2 <=> C4H8X2 + HO2 # Reaction 975 + rate-constant: {A: 4.308e+36, b: -7.5, Ea: 3.951004e+04} +- equation: C4H8X1 + HO2 <=> C4H8OOH1X2 # Reaction 976 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: C4H8X1 + HO2 <=> C4H8OOH2X1 # Reaction 977 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.175e+04} +- equation: C4H8X2 + HO2 <=> C4H8OOH2X3 # Reaction 978 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.175e+04} +- equation: C4H8OOH1X2 <=> C4H8O1X2 + OH # Reaction 979 + rate-constant: {A: 1.38e+12, b: 0.0, Ea: 1.59001e+04} +- equation: C4H8OOH1X3 <=> C4H8O1X3 + OH # Reaction 980 + rate-constant: {A: 2.04e+11, b: 0.0, Ea: 1.95e+04} +- equation: C4H8OOH1X4 <=> C4H8O1X4 + OH # Reaction 981 + rate-constant: {A: 5.13e+10, b: 0.0, Ea: 1.479995e+04} +- equation: C4H8OOH2X1 <=> C4H8O1X2 + OH # Reaction 982 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 1.7e+04} +- equation: C4H8OOH2X3 <=> C4H8O2X3 + OH # Reaction 983 + rate-constant: {A: 1.38e+12, b: 0.0, Ea: 1.59001e+04} +- equation: C4H8OOH2X4 <=> C4H8O1X3 + OH # Reaction 984 + rate-constant: {A: 4.47e+11, b: 0.0, Ea: 2.19001e+04} +- equation: C4H8OOH1X1 <=> NXC3H7CHO + OH # Reaction 985 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1500.0} +- equation: C4H8OOH2X2 <=> C2H5COCH3 + OH # Reaction 986 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1500.0} +- equation: C4H8OOH1X3 => OH + CH2O + C3H6 # Reaction 987 + rate-constant: {A: 6.635e+13, b: -0.16, Ea: 2.99001e+04} +- equation: C4H8OOH2X4 => OH + CH3CHO + C2H4 # Reaction 988 + rate-constant: {A: 1.945e+18, b: -1.63, Ea: 2.678991e+04} +- equation: C4H8OOH1X2 + O2 <=> C4H8OOH1X2O2 # Reaction 989 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X3 + O2 <=> C4H8OOH1X3O2 # Reaction 990 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X4 + O2 <=> C4H8OOH1X4O2 # Reaction 991 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X1 + O2 <=> C4H8OOH2X1O2 # Reaction 992 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X3 + O2 <=> C4H8OOH2X3O2 # Reaction 993 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X4 + O2 <=> C4H8OOH2X4O2 # Reaction 994 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X2O2 <=> NC4KET12 + OH # Reaction 995 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.15e+04} +- equation: C4H8OOH1X3O2 <=> NC4KET13 + OH # Reaction 996 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.14001e+04} +- equation: C4H8OOH1X4O2 <=> NC4KET14 + OH # Reaction 997 + rate-constant: {A: 3.125e+09, b: 0.0, Ea: 1.93499e+04} +- equation: C4H8OOH2X1O2 <=> NC4KET21 + OH # Reaction 998 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.88499e+04} +- equation: C4H8OOH2X3O2 <=> NC4KET23 + OH # Reaction 999 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.88499e+04} +- equation: C4H8OOH2X4O2 <=> NC4KET24 + OH # Reaction 1000 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: NC4KET12 => C2H5CHO + HCO + OH # Reaction 1001 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET13 => CH3CHO + CH2CHO + OH # Reaction 1002 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET14 => CH2CH2CHO + CH2O + OH # Reaction 1003 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET21 => CH2O + C2H5CO + OH # Reaction 1004 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET23 => CH3CHO + CH3CO + OH # Reaction 1005 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET24 => CH2O + CH3COCH2 + OH # Reaction 1006 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFX2 <=> CYCCCCJO + PXC4H9 # Reaction 1007 + rate-constant: {A: 4.214e+24, b: -2.329, Ea: 8.809106e+04} +- equation: BTHFX2 (+M) <=> C7H14X1 + CH2O (+M) # Reaction 1008 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1009 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1010 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1011 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: BTHFX2 (+M) <=> C2H4 + NXC4H9COCH3 (+M) # Reaction 1012 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: BTHFX2 (+M) <=> C2H4 + NXC4H9COCH3 (+M) # Reaction 1013 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: BTHFRX2 + H <=> BTHFX2 # Reaction 1014 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + H <=> BTHFX2 # Reaction 1015 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + H <=> BTHFX2 # Reaction 1016 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + H <=> BTHFX2 # Reaction 1017 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX6 + H <=> BTHFX2 # Reaction 1018 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX7 + H <=> BTHFX2 # Reaction 1019 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX8 + H <=> BTHFX2 # Reaction 1020 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX9 + H <=> BTHFX2 # Reaction 1021 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFX2 + H <=> BTHFRX2 + H2 # Reaction 1022 + rate-constant: {A: 1.96e+05, b: 2.354, Ea: 637.67} +- equation: BTHFX2 + H <=> BTHFRX3 + H2 # Reaction 1023 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: BTHFX2 + H <=> BTHFRX4 + H2 # Reaction 1024 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: BTHFX2 + H <=> BTHFRX5 + H2 # Reaction 1025 + rate-constant: {A: 5.8e+06, b: 2.015, Ea: 3303.78} +- equation: BTHFX2 + H <=> BTHFRX6 + H2 # Reaction 1026 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 6471.08} +- equation: BTHFX2 + H <=> BTHFRX7 + H2 # Reaction 1027 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 4471.08} +- equation: BTHFX2 + H <=> BTHFRX8 + H2 # Reaction 1028 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 4471.08} +- equation: BTHFX2 + H <=> BTHFRX9 + H2 # Reaction 1029 + rate-constant: {A: 8.765e+05, b: 2.54, Ea: 6755.98} +- equation: BTHFX2 + CH3 <=> BTHFRX2 + CH4 # Reaction 1030 + rate-constant: {A: 1220.0, b: 2.818, Ea: 8721.08} +- equation: BTHFX2 + CH3 <=> BTHFRX3 + CH4 # Reaction 1031 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: BTHFX2 + CH3 <=> BTHFRX4 + CH4 # Reaction 1032 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: BTHFX2 + CH3 <=> BTHFRX5 + CH4 # Reaction 1033 + rate-constant: {A: 4.185e-04, b: 4.6, Ea: 4213.91} +- equation: BTHFX2 + CH3 <=> BTHFRX6 + CH4 # Reaction 1034 + rate-constant: {A: 0.7435, b: 3.46, Ea: 7481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX7 + CH4 # Reaction 1035 + rate-constant: {A: 0.7435, b: 3.46, Ea: 5481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX8 + CH4 # Reaction 1036 + rate-constant: {A: 0.7435, b: 3.46, Ea: 5481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX9 + CH4 # Reaction 1037 + rate-constant: {A: 0.453, b: 3.65, Ea: 7153.92} +- equation: BTHFX2 + OH <=> BTHFRX2 + H2O # Reaction 1038 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: -2630.02} +- equation: BTHFX2 + OH <=> BTHFRX3 + H2O # Reaction 1039 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -434.99} +- equation: BTHFX2 + OH <=> BTHFRX4 + H2O # Reaction 1040 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -434.99} +- equation: BTHFX2 + OH <=> BTHFRX5 + H2O # Reaction 1041 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1630.02} +- equation: BTHFX2 + OH <=> BTHFRX6 + H2O # Reaction 1042 + rate-constant: {A: 1.289e+09, b: 1.07, Ea: 1592.64} +- equation: BTHFX2 + OH <=> BTHFRX7 + H2O # Reaction 1043 + rate-constant: {A: 7.9e+06, b: 1.811, Ea: -1015.49} +- equation: BTHFX2 + OH <=> BTHFRX8 + H2O # Reaction 1044 + rate-constant: {A: 5.56e+09, b: 0.935, Ea: 504.54} +- equation: BTHFX2 + OH <=> BTHFRX9 + H2O # Reaction 1045 + rate-constant: {A: 1.926e+07, b: 1.813, Ea: 868.31} +- equation: BTHFX2 + HO2 <=> BTHFRX2 + H2O2 # Reaction 1046 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: 1.534799e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX3 + H2O2 # Reaction 1047 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.798207e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX4 + H2O2 # Reaction 1048 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.798207e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX5 + H2O2 # Reaction 1049 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.634799e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX6 + H2O2 # Reaction 1050 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.565679e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX7 + H2O2 # Reaction 1051 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.371989e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX8 + H2O2 # Reaction 1052 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.371989e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX9 + H2O2 # Reaction 1053 + rate-constant: {A: 19.88, b: 3.59, Ea: 1.715989e+04} +- equation: BTHFX2 + O <=> BTHFRX2 + OH # Reaction 1054 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 385.04} +- equation: BTHFX2 + O <=> BTHFRX3 + OH # Reaction 1055 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3677.58} +- equation: BTHFX2 + O <=> BTHFRX4 + OH # Reaction 1056 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3677.58} +- equation: BTHFX2 + O <=> BTHFRX5 + OH # Reaction 1057 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 1385.04} +- equation: BTHFX2 + O <=> BTHFRX6 + OH # Reaction 1058 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 4830.07} +- equation: BTHFX2 + O <=> BTHFRX7 + OH # Reaction 1059 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 2830.07} +- equation: BTHFX2 + O <=> BTHFRX8 + OH # Reaction 1060 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 2830.07} +- equation: BTHFX2 + O <=> BTHFRX9 + OH # Reaction 1061 + rate-constant: {A: 9.8e+05, b: 2.43, Ea: 4750.0} +- equation: BTHFX2 + CH3O <=> BTHFRX2 + CH3OH # Reaction 1062 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX3 + CH3OH # Reaction 1063 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX4 + CH3OH # Reaction 1064 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX5 + CH3OH # Reaction 1065 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 5500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX6 + CH3OH # Reaction 1066 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 6570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX7 + CH3OH # Reaction 1067 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX8 + CH3OH # Reaction 1068 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX9 + CH3OH # Reaction 1069 + rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6457.93} +- equation: BTHFX2 + O2 <=> BTHFRX2 + HO2 # Reaction 1070 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.624737e+04} +- equation: BTHFX2 + O2 <=> BTHFRX3 + HO2 # Reaction 1071 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.294742e+04} +- equation: BTHFX2 + O2 <=> BTHFRX4 + HO2 # Reaction 1072 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.294742e+04} +- equation: BTHFX2 + O2 <=> BTHFRX5 + HO2 # Reaction 1073 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.724737e+04} +- equation: BTHFX2 + O2 <=> BTHFRX6 + HO2 # Reaction 1074 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 5.164006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX7 + HO2 # Reaction 1075 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 4.964006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX8 + HO2 # Reaction 1076 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 4.964006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX9 + HO2 # Reaction 1077 + rate-constant: {A: 1.783e+13, b: 0.0, Ea: 5.228991e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX2 + CH3O2H # Reaction 1078 + rate-constant: {A: 1.5e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX3 + CH3O2H # Reaction 1079 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX4 + CH3O2H # Reaction 1080 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX5 + CH3O2H # Reaction 1081 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.85e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX6 + CH3O2H # Reaction 1082 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.680999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX7 + CH3O2H # Reaction 1083 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.480999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX8 + CH3O2H # Reaction 1084 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.480999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX9 + CH3O2H # Reaction 1085 + rate-constant: {A: 0.693, b: 3.97, Ea: 1.828011e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX2 + C2H6 # Reaction 1086 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX3 + C2H6 # Reaction 1087 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX4 + C2H6 # Reaction 1088 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX5 + C2H6 # Reaction 1089 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.2e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX6 + C2H6 # Reaction 1090 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.24001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX7 + C2H6 # Reaction 1091 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.04001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX8 + C2H6 # Reaction 1092 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.04001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX9 + C2H6 # Reaction 1093 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34001e+04} +- equation: BTHFRX4 <=> BTHFRX5 # Reaction 1094 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX3 <=> BTHFRX2 # Reaction 1095 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX4 <=> BTHFRX3 # Reaction 1096 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX2 <=> BTHFRX6 # Reaction 1097 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX2 <=> CJCOCGDCGCCCC # Reaction 1098 + rate-constant: {A: 7.41e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJCOCGDCGCCCC <=> C2H4 + NXC4H9COCH2 # Reaction 1099 + rate-constant: {A: 6.88e+11, b: 0.0, Ea: 1.448303e+04} +- equation: BTHFRX2 <=> CJCCCGDOGCCCC # Reaction 1100 + rate-constant: {A: 4.88e+13, b: 0.0, Ea: 2.163002e+04} +- equation: CJCCCGDOGCCCC <=> C2H4 + NXC4H9COCH2 # Reaction 1101 + rate-constant: {A: 2.76e+12, b: 0.0, Ea: 2.0674e+04} +- equation: BTHFRX3 <=> CJOCGCCCCGCDC # Reaction 1102 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJOCGCCCCGCDC <=> CH2O + C7H131X3 # Reaction 1103 + rate-constant: {A: 3.79e+13, b: 0.0, Ea: 1.747108e+04} +- equation: BTHFRX3 <=> OJCCCDCCCCC # Reaction 1104 + rate-constant: {A: 2.22e+13, b: 0.0, Ea: 2.958795e+04} +- equation: OJCCCDCCCCC <=> CH2O + C7H131X3 # Reaction 1105 + rate-constant: {A: 1.29e+13, b: 0.424, Ea: 1.904804e+04} +- equation: BTHFRX4 <=> CDCCCGCCCCGOJ # Reaction 1106 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.0951e+04} +- equation: CDCCCGCCCCGOJ <=> AXC3H5 + NXC4H9CHO # Reaction 1107 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.649092e+04} +- equation: BTHFRX4 <=> CDCCOCJCCCC # Reaction 1108 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.161998e+04} +- equation: CDCCOCJCCCC <=> AXC3H5 + NXC4H9CHO # Reaction 1109 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.551099e+04} +- equation: BTHFRX5 <=> CDCOCGCJGC4 # Reaction 1110 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.326888e+04} +- equation: CDCOCGCJGC4 <=> C6H12X1 + CH2CHO # Reaction 1111 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.104207e+04} +- equation: BTHFRX5 <=> ODCCCCJCCCC # Reaction 1112 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.182098e+04} +- equation: ODCCCCJCCCC <=> C6H12X1 + CH2CHO # Reaction 1113 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.978896e+04} +- equation: BTHFRX6 <=> CJCCOCDCCCC # Reaction 1114 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.177294e+04} +- equation: CJCCOCDCCCC => C2H4 + C5H91X1 + CH2O # Reaction 1115 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.535803e+04} +- equation: BTHFRX6 <=> OJCCCCDCCCC # Reaction 1116 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.835492e+04} +- equation: OJCCCCDCCCC <=> CH2O + C7H133X1 # Reaction 1117 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.402892e+04} +- equation: CYCCCDCO + PXC4H9 <=> BTHFRX3 # Reaction 1118 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: BTHFRX6 <=> C2H5 + CYCCCCGOGCDC # Reaction 1119 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX7 <=> C4H8X1 + CYCCCCJO # Reaction 1120 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX7 <=> CH3 + CYCCCCGOGCCDC # Reaction 1121 + rate-constant: {A: 2.651e+09, b: 1.08, Ea: 2.938791e+04} +- equation: BTHFRX8 <=> C3H6 + C5H9OX1 # Reaction 1122 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX9 => 2 C2H4 + CYCCCCJO # Reaction 1123 + rate-constant: {A: 3.579e+12, b: 0.31, Ea: 2.723805e+04} +- equation: BTHFRX2 <=> CYCCCDCGCCCCGO + H # Reaction 1124 + rate-constant: {A: 2.84e+14, b: 0.0, Ea: 3.778489e+04} +- equation: BTHFRX3 <=> CYCCCDCGCCCCGO + H # Reaction 1125 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: BTHFRX3 <=> CYCCDCCGCCCCGO + H # Reaction 1126 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: BTHFRX4 <=> CYCCDCCGCCCCGO + H # Reaction 1127 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: BTHFRX4 <=> CYCDCCCGCCCCGO + H # Reaction 1128 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: CYCDCCCGCCCCGO + H <=> BTHFRX5 # Reaction 1129 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCCGOGCDCCC + H <=> BTHFRX6 # Reaction 1130 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCDCCC + H <=> BTHFRX7 # Reaction 1131 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCDCC + H <=> BTHFRX7 # Reaction 1132 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCDCC + H <=> BTHFRX8 # Reaction 1133 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCCDC + H <=> BTHFRX8 # Reaction 1134 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCCDC + H <=> BTHFRX9 # Reaction 1135 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: BTHFRX5 + H <=> CYCDCCCGCCCCGO + H2 # Reaction 1136 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + OH <=> CYCDCCCGCCCCGO + H2O # Reaction 1137 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + O <=> CYCDCCCGCCCCGO + OH # Reaction 1138 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + CH3 <=> CYCDCCCGCCCCGO + CH4 # Reaction 1139 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + CH3O <=> CYCDCCCGCCCCGO + CH3OH # Reaction 1140 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + H <=> CYCCDCCGCCCCGO + H2 # Reaction 1141 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + OH <=> CYCCDCCGCCCCGO + H2O # Reaction 1142 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + O <=> CYCCDCCGCCCCGO + OH # Reaction 1143 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + CH3 <=> CYCCDCCGCCCCGO + CH4 # Reaction 1144 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + CH3O <=> CYCCDCCGCCCCGO + CH3OH # Reaction 1145 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + H <=> CYCCDCCGCCCCGO + H2 # Reaction 1146 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + OH <=> CYCCDCCGCCCCGO + H2O # Reaction 1147 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + O <=> CYCCDCCGCCCCGO + OH # Reaction 1148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + CH3 <=> CYCCDCCGCCCCGO + CH4 # Reaction 1149 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + CH3O <=> CYCCDCCGCCCCGO + CH3OH # Reaction 1150 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + H <=> CYCCCDCGCCCCGO + H2 # Reaction 1151 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + OH <=> CYCCCDCGCCCCGO + H2O # Reaction 1152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + O <=> CYCCCDCGCCCCGO + OH # Reaction 1153 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + CH3 <=> CYCCCDCGCCCCGO + CH4 # Reaction 1154 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + CH3O <=> CYCCCDCGCCCCGO + CH3OH # Reaction 1155 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1156 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCDCCCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1157 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCDCCCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1158 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCDCCCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1159 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCDCCCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1160 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCDCCCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1161 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1162 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1163 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1164 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1165 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1166 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1167 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1168 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1169 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1170 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1171 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1172 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1173 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCCGOGCDCCC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1174 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCDCCC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1175 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDCCC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1176 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCDCCC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1177 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCDCCC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1178 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCDCCC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1179 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDCCC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1180 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDCC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1181 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCDCC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1182 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDCC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1183 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCDCC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1184 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCDCC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1185 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCDCC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1186 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDCC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1187 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCCDC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1188 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCCDC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1189 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCCDC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1190 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCCDC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1191 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCCDC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1192 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCCDC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1193 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCCDC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1194 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCDC + H <=> CYCCCCGOGCDCJ + H2 # Reaction 1195 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCDC + O <=> CYCCCCGOGCDCJ + OH # Reaction 1196 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDC + OH <=> CYCCCCGOGCDCJ + H2O # Reaction 1197 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCDC + CH3 <=> CYCCCCGOGCDCJ + CH4 # Reaction 1198 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCDC + HO2 <=> CYCCCCGOGCDCJ + H2O2 # Reaction 1199 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCDC + CH3O2 <=> CYCCCCGOGCDCJ + CH3O2H # Reaction 1200 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDC + CH3O <=> CYCCCCGOGCDCJ + CH3OH # Reaction 1201 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDC + H <=> CYCCCCGOGCJCDC + H2 # Reaction 1202 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCDC + O <=> CYCCCCGOGCJCDC + OH # Reaction 1203 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDC + OH <=> CYCCCCGOGCJCDC + H2O # Reaction 1204 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCDC + CH3 <=> CYCCCCGOGCJCDC + CH4 # Reaction 1205 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCDC + HO2 <=> CYCCCCGOGCJCDC + H2O2 # Reaction 1206 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCDC + CH3O2 <=> CYCCCCGOGCJCDC + CH3O2H # Reaction 1207 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDC + CH3O <=> CYCCCCGOGCJCDC + CH3OH # Reaction 1208 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCDCCCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1209 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1210 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCDCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1211 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCJCGOHGCCGC4GO => C6H12X1 + HCOHCO + H # Reaction 1212 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCDCCCGCCCCGO + O <=> HCOHCO + C6H12X1 # Reaction 1213 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1214 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1215 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1216 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1217 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCDCC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1218 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCCDC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1219 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCDC + OH <=> CYCCCCJO + C2H3OH # Reaction 1220 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCDC + OH <=> CYCCCCJO + C3H5OH # Reaction 1221 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCDCCC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1222 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCDCC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1223 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCCDC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1224 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCDC + O <=> C2H5CHO + C2H3CHO # Reaction 1225 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCDC + O <=> C2H5CHO + AXC3H5CHO # Reaction 1226 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: C6H11CHCHO <=> CYCDCCJCGCCCCGO # Reaction 1227 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: C6H11CHCHO <=> C7H131X3 + CO # Reaction 1228 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCDCCJC <=> CYCCCCJO + C4H6 # Reaction 1229 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCCCCGOGCDCJ <=> CYCCCCJO + C2H2 # Reaction 1230 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCCCCGOGCJCDC => CH2O + C2H4 + NXC4H5 # Reaction 1231 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCDCCJCGCCCCGO + H <=> CYCDCCCGCCCCGO # Reaction 1232 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCCCCGO + H <=> CYCCDCCGCCCCGO # Reaction 1233 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCCCCGO + H <=> CYCCCDCGCCCCGO # Reaction 1234 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCDCCC # Reaction 1235 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCCDCC # Reaction 1236 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCCCDC # Reaction 1237 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCJ + H <=> CYCCCCGOGCDC # Reaction 1238 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCJCDC + H <=> CYCCCCGOGCCDC # Reaction 1239 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + O2 <=> BTHFRX2O2 # Reaction 1240 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + O2 <=> BTHFRX3O2 # Reaction 1241 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX4 + O2 <=> BTHFRX4O2 # Reaction 1242 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX5 + O2 <=> BTHFRX5O2 # Reaction 1243 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX6 + O2 <=> BTHFRX6O2 # Reaction 1244 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX7 + O2 <=> BTHFRX7O2 # Reaction 1245 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX8 + O2 <=> BTHFRX8O2 # Reaction 1246 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX9 + O2 <=> BTHFRX9O2 # Reaction 1247 + rate-constant: {A: 8.898e+10, b: 0.23, Ea: -1580.07} +- equation: BTHFRX2 + BTHFRX2O2 <=> 2 BTHFRX2O # Reaction 1248 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX3O2 <=> BTHFRX2O + BTHFRX3O # Reaction 1249 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX4O2 <=> BTHFRX2O + BTHFRX4O # Reaction 1250 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX5O2 <=> BTHFRX2O + BTHFRX5O # Reaction 1251 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX6O2 <=> BTHFRX2O + BTHFRX6O # Reaction 1252 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX7O2 <=> BTHFRX2O + BTHFRX7O # Reaction 1253 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX8O2 <=> BTHFRX2O + BTHFRX8O # Reaction 1254 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX9O2 <=> BTHFRX2O + BTHFRX9O # Reaction 1255 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX2O2 <=> BTHFRX3O + BTHFRX2O # Reaction 1256 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX3O2 <=> 2 BTHFRX3O # Reaction 1257 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX4O2 <=> BTHFRX3O + BTHFRX4O # Reaction 1258 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX5O2 <=> BTHFRX3O + BTHFRX5O # Reaction 1259 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX6O2 <=> BTHFRX3O + BTHFRX6O # Reaction 1260 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX7O2 <=> BTHFRX3O + BTHFRX7O # Reaction 1261 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX8O2 <=> BTHFRX3O + BTHFRX8O # Reaction 1262 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX9O2 <=> BTHFRX3O + BTHFRX9O # Reaction 1263 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX2O2 <=> BTHFRX4O + BTHFRX2O # Reaction 1264 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX3O2 <=> BTHFRX4O + BTHFRX3O # Reaction 1265 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX4O2 <=> 2 BTHFRX4O # Reaction 1266 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX5O2 <=> BTHFRX4O + BTHFRX5O # Reaction 1267 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX6O2 <=> BTHFRX4O + BTHFRX6O # Reaction 1268 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX7O2 <=> BTHFRX4O + BTHFRX7O # Reaction 1269 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX8O2 <=> BTHFRX4O + BTHFRX8O # Reaction 1270 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX9O2 <=> BTHFRX4O + BTHFRX9O # Reaction 1271 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX2O2 <=> BTHFRX5O + BTHFRX2O # Reaction 1272 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX3O2 <=> BTHFRX5O + BTHFRX3O # Reaction 1273 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX4O2 <=> BTHFRX5O + BTHFRX4O # Reaction 1274 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX5O2 <=> 2 BTHFRX5O # Reaction 1275 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX6O2 <=> BTHFRX5O + BTHFRX6O # Reaction 1276 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX7O2 <=> BTHFRX5O + BTHFRX7O # Reaction 1277 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX8O2 <=> BTHFRX5O + BTHFRX8O # Reaction 1278 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX9O2 <=> BTHFRX5O + BTHFRX9O # Reaction 1279 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX2O2 <=> BTHFRX6O + BTHFRX2O # Reaction 1280 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX3O2 <=> BTHFRX6O + BTHFRX3O # Reaction 1281 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX4O2 <=> BTHFRX6O + BTHFRX4O # Reaction 1282 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX5O2 <=> BTHFRX6O + BTHFRX5O # Reaction 1283 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX6O2 <=> 2 BTHFRX6O # Reaction 1284 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX7O2 <=> BTHFRX6O + BTHFRX7O # Reaction 1285 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX8O2 <=> BTHFRX6O + BTHFRX8O # Reaction 1286 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX9O2 <=> BTHFRX6O + BTHFRX9O # Reaction 1287 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX2O2 <=> BTHFRX7O + BTHFRX2O # Reaction 1288 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX3O2 <=> BTHFRX7O + BTHFRX3O # Reaction 1289 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX4O2 <=> BTHFRX7O + BTHFRX4O # Reaction 1290 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX5O2 <=> BTHFRX7O + BTHFRX5O # Reaction 1291 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX6O2 <=> BTHFRX7O + BTHFRX6O # Reaction 1292 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX7O2 <=> 2 BTHFRX7O # Reaction 1293 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX8O2 <=> BTHFRX7O + BTHFRX8O # Reaction 1294 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX9O2 <=> BTHFRX7O + BTHFRX9O # Reaction 1295 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX2O2 <=> BTHFRX8O + BTHFRX2O # Reaction 1296 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX3O2 <=> BTHFRX8O + BTHFRX3O # Reaction 1297 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX4O2 <=> BTHFRX8O + BTHFRX4O # Reaction 1298 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX5O2 <=> BTHFRX8O + BTHFRX5O # Reaction 1299 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX6O2 <=> BTHFRX8O + BTHFRX6O # Reaction 1300 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX7O2 <=> BTHFRX8O + BTHFRX7O # Reaction 1301 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX8O2 <=> 2 BTHFRX8O # Reaction 1302 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX9O2 <=> BTHFRX8O + BTHFRX9O # Reaction 1303 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX2O2 <=> BTHFRX9O + BTHFRX2O # Reaction 1304 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX3O2 <=> BTHFRX9O + BTHFRX3O # Reaction 1305 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX4O2 <=> BTHFRX9O + BTHFRX4O # Reaction 1306 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX5O2 <=> BTHFRX9O + BTHFRX5O # Reaction 1307 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX6O2 <=> BTHFRX9O + BTHFRX6O # Reaction 1308 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX7O2 <=> BTHFRX9O + BTHFRX7O # Reaction 1309 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX8O2 <=> BTHFRX9O + BTHFRX8O # Reaction 1310 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX9O2 <=> 2 BTHFRX9O # Reaction 1311 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + HO2 <=> BTHFRX2O + OH # Reaction 1312 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + HO2 <=> BTHFRX3O + OH # Reaction 1313 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + HO2 <=> BTHFRX4O + OH # Reaction 1314 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + HO2 <=> BTHFRX5O + OH # Reaction 1315 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + HO2 <=> BTHFRX6O + OH # Reaction 1316 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + HO2 <=> BTHFRX7O + OH # Reaction 1317 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + HO2 <=> BTHFRX8O + OH # Reaction 1318 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + HO2 <=> BTHFRX9O + OH # Reaction 1319 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + CH3O2 <=> BTHFRX2O + CH3O # Reaction 1320 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + CH3O2 <=> BTHFRX3O + CH3O # Reaction 1321 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + CH3O2 <=> BTHFRX4O + CH3O # Reaction 1322 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + CH3O2 <=> BTHFRX5O + CH3O # Reaction 1323 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + CH3O2 <=> BTHFRX6O + CH3O # Reaction 1324 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + CH3O2 <=> BTHFRX7O + CH3O # Reaction 1325 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + CH3O2 <=> BTHFRX8O + CH3O # Reaction 1326 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + CH3O2 <=> BTHFRX9O + CH3O # Reaction 1327 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2O2 <=> BTHFX2OOHX6 # Reaction 1328 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 3.065989e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX6 # Reaction 1329 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 3.065989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX3 # Reaction 1330 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX4 # Reaction 1331 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX3 # Reaction 1332 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX4 # Reaction 1333 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX7 # Reaction 1334 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX8 # Reaction 1335 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX7 # Reaction 1336 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX8 # Reaction 1337 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX5 # Reaction 1338 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.665989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX2 # Reaction 1339 + rate-constant: {A: 5.629e+10, b: 0.33, Ea: 2.470005e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX2 # Reaction 1340 + rate-constant: {A: 5.629e+10, b: 0.33, Ea: 2.470005e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX9 # Reaction 1341 + rate-constant: {A: 1.704e+09, b: 0.78, Ea: 2.18499e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX6 # Reaction 1342 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX6 # Reaction 1343 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX4 # Reaction 1344 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX7 # Reaction 1345 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX3 # Reaction 1346 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX8 # Reaction 1347 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX3 # Reaction 1348 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX7 # Reaction 1349 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX5 # Reaction 1350 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.746989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX5 # Reaction 1351 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.746989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX2 # Reaction 1352 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX2 # Reaction 1353 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX2 # Reaction 1354 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX9 # Reaction 1355 + rate-constant: {A: 6.189e+07, b: 1.0, Ea: 2.107003e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX6 # Reaction 1356 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.95999e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX6 # Reaction 1357 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.95999e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX8 # Reaction 1358 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX7 # Reaction 1359 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX6 # Reaction 1360 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX4 # Reaction 1361 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX3 # Reaction 1362 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX5 # Reaction 1363 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.55999e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX2 # Reaction 1364 + rate-constant: {A: 1.287e+07, b: 0.96, Ea: 1.228991e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX9 # Reaction 1365 + rate-constant: {A: 8.904e+07, b: 0.8, Ea: 2.14001e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX8 # Reaction 1366 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX7 # Reaction 1367 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX7 # Reaction 1368 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX4 # Reaction 1369 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX3 # Reaction 1370 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX5 # Reaction 1371 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.778011e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX2 # Reaction 1372 + rate-constant: {A: 2.956e+09, b: 0.04, Ea: 1.43499e+04} +- equation: BTHFRX2O2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1373 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX2O2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1374 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX3O2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1375 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX3O2 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1376 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX4O2 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1377 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX4O2 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1378 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX5O2 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1379 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX6O2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1380 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX6O2 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1381 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX7O2 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1382 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX7O2 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1383 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX8O2 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1384 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX8O2 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1385 + rate-constant: {A: 1.995e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX9O2 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1386 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX2O2 + HO2 <=> BTHFRX2O2H + O2 # Reaction 1387 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX3O2 + HO2 <=> BTHFRX3O2H + O2 # Reaction 1388 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX4O2 + HO2 <=> BTHFRX4O2H + O2 # Reaction 1389 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX5O2 + HO2 <=> BTHFRX5O2H + O2 # Reaction 1390 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX6O2 + HO2 <=> BTHFRX6O2H + O2 # Reaction 1391 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX7O2 + HO2 <=> BTHFRX7O2H + O2 # Reaction 1392 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX8O2 + HO2 <=> BTHFRX8O2H + O2 # Reaction 1393 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX9O2 + HO2 <=> BTHFRX9O2H + O2 # Reaction 1394 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX2O2 + H2O2 <=> BTHFRX3O2H + HO2 # Reaction 1395 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX3O2 + H2O2 <=> BTHFRX3O2H + HO2 # Reaction 1396 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX4O2 + H2O2 <=> BTHFRX4O2H + HO2 # Reaction 1397 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX5O2 + H2O2 <=> BTHFRX5O2H + HO2 # Reaction 1398 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX6O2 + H2O2 <=> BTHFRX6O2H + HO2 # Reaction 1399 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX7O2 + H2O2 <=> BTHFRX7O2H + HO2 # Reaction 1400 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX8O2 + H2O2 <=> BTHFRX8O2H + HO2 # Reaction 1401 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX9O2 + H2O2 <=> BTHFRX9O2H + HO2 # Reaction 1402 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX2O2 + CH3O2 => BTHFRX2O + CH3O + O2 # Reaction 1403 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + CH3O2 => BTHFRX3O + CH3O + O2 # Reaction 1404 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + CH3O2 => BTHFRX4O + CH3O + O2 # Reaction 1405 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + CH3O2 => BTHFRX5O + CH3O + O2 # Reaction 1406 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + CH3O2 => BTHFRX6O + CH3O + O2 # Reaction 1407 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + CH3O2 => BTHFRX7O + CH3O + O2 # Reaction 1408 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX8O2 + CH3O2 => BTHFRX8O + CH3O + O2 # Reaction 1409 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX9O2 + CH3O2 => BTHFRX9O + CH3O + O2 # Reaction 1410 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX2O2 => 2 BTHFRX2O + O2 # Reaction 1411 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX3O2 => BTHFRX2O + BTHFRX3O + O2 # Reaction 1412 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX4O2 => BTHFRX2O + BTHFRX4O + O2 # Reaction 1413 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX5O2 => BTHFRX2O + BTHFRX5O + O2 # Reaction 1414 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX6O2 => BTHFRX2O + BTHFRX6O + O2 # Reaction 1415 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX7O2 => BTHFRX2O + BTHFRX7O + O2 # Reaction 1416 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX8O2 => BTHFRX2O + BTHFRX8O + O2 # Reaction 1417 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX9O2 => BTHFRX2O + BTHFRX9O + O2 # Reaction 1418 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX3O2 => 2 BTHFRX3O + O2 # Reaction 1419 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX4O2 => BTHFRX3O + BTHFRX4O + O2 # Reaction 1420 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX5O2 => BTHFRX3O + BTHFRX5O + O2 # Reaction 1421 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX6O2 => BTHFRX3O + BTHFRX6O + O2 # Reaction 1422 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX7O2 => BTHFRX3O + BTHFRX7O + O2 # Reaction 1423 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX8O2 => BTHFRX3O + BTHFRX8O + O2 # Reaction 1424 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX9O2 => BTHFRX3O + BTHFRX9O + O2 # Reaction 1425 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX4O2 => 2 BTHFRX4O + O2 # Reaction 1426 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX5O2 => BTHFRX4O + BTHFRX5O + O2 # Reaction 1427 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX6O2 => BTHFRX4O + BTHFRX6O + O2 # Reaction 1428 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX7O2 => BTHFRX4O + BTHFRX7O + O2 # Reaction 1429 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX8O2 => BTHFRX4O + BTHFRX8O + O2 # Reaction 1430 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX9O2 => BTHFRX4O + BTHFRX9O + O2 # Reaction 1431 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX5O2 => 2 BTHFRX5O + O2 # Reaction 1432 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX6O2 => BTHFRX5O + BTHFRX6O + O2 # Reaction 1433 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX7O2 => BTHFRX5O + BTHFRX7O + O2 # Reaction 1434 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX8O2 => BTHFRX5O + BTHFRX8O + O2 # Reaction 1435 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX9O2 => BTHFRX5O + BTHFRX9O + O2 # Reaction 1436 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX6O2 => 2 BTHFRX6O + O2 # Reaction 1437 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX7O2 => BTHFRX6O + BTHFRX7O + O2 # Reaction 1438 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX8O2 => BTHFRX6O + BTHFRX8O + O2 # Reaction 1439 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX9O2 => BTHFRX6O + BTHFRX9O + O2 # Reaction 1440 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX7O2 => 2 BTHFRX7O + O2 # Reaction 1441 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + BTHFRX8O2 => BTHFRX7O + BTHFRX8O + O2 # Reaction 1442 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + BTHFRX9O2 => BTHFRX7O + BTHFRX9O + O2 # Reaction 1443 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX8O2 => 2 BTHFRX8O + O2 # Reaction 1444 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX8O2 + BTHFRX9O2 => BTHFRX8O + BTHFRX9O + O2 # Reaction 1445 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX9O2 => 2 BTHFRX9O + O2 # Reaction 1446 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2H => BTHFRX2O + OH # Reaction 1447 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX3O2H => BTHFRX3O + OH # Reaction 1448 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX4O2H => BTHFRX4O + OH # Reaction 1449 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX5O2H => BTHFRX5O + OH # Reaction 1450 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX6O2H => BTHFRX6O + OH # Reaction 1451 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX7O2H => BTHFRX7O + OH # Reaction 1452 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX8O2H => BTHFRX8O + OH # Reaction 1453 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX9O2H => BTHFRX9O + OH # Reaction 1454 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: CH2O + C2H4 + NXC4H9CO <=> BTHFRX2O # Reaction 1455 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + C2H4 + NXC4H9CHO <=> BTHFRX3O # Reaction 1456 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + CH2O + C6H12X1 <=> BTHFRX4O # Reaction 1457 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + C2H4 + NXC4H9CHO <=> BTHFRX5O # Reaction 1458 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: CYCCCCJO + NXC3H7CHO <=> BTHFRX6O # Reaction 1459 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C5H9OX1 + C2H5CHO <=> BTHFRX7O # Reaction 1460 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: CYCCCCJO + C2H4 + CH3CHO <=> BTHFRX8O # Reaction 1461 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C5H9OX1 + C2H4 + CH2O <=> BTHFRX9O # Reaction 1462 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: BTHFX2OOHX3 => BTHFXCEX12 + OH # Reaction 1463 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX3OOHX2 => BTHFXCEX12 + OH # Reaction 1464 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX3OOHX4 => BTHFXCEX12 + OH # Reaction 1465 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX4OOHX3 => BTHFXCEX12 + OH # Reaction 1466 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX4OOHX5 => BTHFXCEX12 + OH # Reaction 1467 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX5OOHX4 => BTHFXCEX12 + OH # Reaction 1468 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX2OOHX6 => BTHFXCEX12 + OH # Reaction 1469 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX6OOHX2 => BTHFXCEX12 + OH # Reaction 1470 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX6OOHX7 => BTHFXCEX12 + OH # Reaction 1471 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX7OOHX6 => BTHFXCEX12 + OH # Reaction 1472 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX7OOHX8 => BTHFXCEX12 + OH # Reaction 1473 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX8OOHX7 => BTHFXCEX12 + OH # Reaction 1474 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX9OOHX8 => BTHFXCEX12 + OH # Reaction 1475 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX2OOHX4 => BTHFXCEX13 + OH # Reaction 1476 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX4OOHX2 => BTHFXCEX13 + OH # Reaction 1477 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX3OOHX5 => BTHFXCEX13 + OH # Reaction 1478 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX5OOHX3 => BTHFXCEX13 + OH # Reaction 1479 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX2OOHX7 => BTHFXCEX13 + OH # Reaction 1480 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX7OOHX2 => BTHFXCEX13 + OH # Reaction 1481 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX3OOHX6 => BTHFXCEX13 + OH # Reaction 1482 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX6OOHX3 => BTHFXCEX13 + OH # Reaction 1483 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX6OOHX8 => BTHFXCEX13 + OH # Reaction 1484 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX8OOHX6 => BTHFXCEX13 + OH # Reaction 1485 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX7OOHX9 => BTHFXCEX13 + OH # Reaction 1486 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX9OOHX7 => BTHFXCEX13 + OH # Reaction 1487 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX2OOHX5 => BTHFXCEX14 + OH # Reaction 1488 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX5OOHX2 => BTHFXCEX14 + OH # Reaction 1489 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX2OOHX8 => BTHFXCEX14 + OH # Reaction 1490 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX8OOHX2 => BTHFXCEX14 + OH # Reaction 1491 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX3OOHX7 => BTHFXCEX14 + OH # Reaction 1492 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX7OOHX3 => BTHFXCEX14 + OH # Reaction 1493 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX4OOHX6 => BTHFXCEX14 + OH # Reaction 1494 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX6OOHX4 => BTHFXCEX14 + OH # Reaction 1495 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX2OOHX9 => BTHFXCEX15 + OH # Reaction 1496 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX9OOHX2 => BTHFXCEX15 + OH # Reaction 1497 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX3OOHX8 => BTHFXCEX15 + OH # Reaction 1498 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX8OOHX3 => BTHFXCEX15 + OH # Reaction 1499 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX4OOHX7 => BTHFXCEX15 + OH # Reaction 1500 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX7OOHX4 => BTHFXCEX15 + OH # Reaction 1501 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX5OOHX6 => BTHFXCEX15 + OH # Reaction 1502 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX6OOHX5 => BTHFXCEX15 + OH # Reaction 1503 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX2OOHX3 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1504 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX2OOHX6 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1505 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX3OOHX2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1506 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX3OOHX4 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1507 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX4OOHX3 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1508 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX4OOHX5 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1509 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX5OOHX4 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1510 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX6OOHX2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1511 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX6OOHX7 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1512 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX7OOHX6 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1513 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX7OOHX8 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1514 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX8OOHX7 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1515 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX9OOHX8 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1516 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX2OOHX4 => CCCCCGDOGOCCDC + OH # Reaction 1517 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX5 => CCCCCGDOGCCCDO + OH # Reaction 1518 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX7 => CYCCCCGDOGO + C4H8X1 + OH # Reaction 1519 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX3OOHX5 => CCCCCGCDOGOCDC + OH # Reaction 1520 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX3OOHX6 => CCCCDCOCCCDO + OH # Reaction 1521 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX4OOHX2 => CCCCCGDCGOCCDO + OH # Reaction 1522 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX5OOHX2 => CCCCCGDOGCCCDO + OH # Reaction 1523 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX5OOHX3 => CCCCCGCDCGOCDO + OH # Reaction 1524 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX6OOHX3 => CYCCCDCO + NXC3H7CHO + OH # Reaction 1525 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX6OOHX8 => CYCCCCGOGCDO + C3H6 + OH # Reaction 1526 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX7OOHX2 => CYCCCCGOGDC + C2H5CHO + OH # Reaction 1527 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX7OOHX9 => CYCCCCGOGCCDO + C2H4 + OH # Reaction 1528 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX8OOHX6 => CYCCCCGOGCDC + CH3CHO + OH # Reaction 1529 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX9OOHX7 => CYCCCCGOGCCDC + CH2O + OH # Reaction 1530 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX3 + O2 => BTHFX2OOHX3O2 # Reaction 1531 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX4 + O2 => BTHFX2OOHX4O2 # Reaction 1532 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX5 + O2 => BTHFX2OOHX5O2 # Reaction 1533 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX6 + O2 => BTHFX2OOHX6O2 # Reaction 1534 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX7 + O2 => BTHFX2OOHX7O2 # Reaction 1535 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX8 + O2 => BTHFX2OOHX8O2 # Reaction 1536 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX9 + O2 => BTHFX2OOHX9O2 # Reaction 1537 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX3OOHX2 + O2 => BTHFX3OOHX2O2 # Reaction 1538 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX3OOHX4 + O2 => BTHFX3OOHX4O2 # Reaction 1539 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX5 + O2 => BTHFX3OOHX5O2 # Reaction 1540 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX6 + O2 => BTHFX3OOHX6O2 # Reaction 1541 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX7 + O2 => BTHFX3OOHX7O2 # Reaction 1542 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX8 + O2 => BTHFX3OOHX8O2 # Reaction 1543 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX2 + O2 => BTHFX4OOHX2O2 # Reaction 1544 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX4OOHX3 + O2 => BTHFX4OOHX3O2 # Reaction 1545 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX5 + O2 => BTHFX4OOHX5O2 # Reaction 1546 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX6 + O2 => BTHFX4OOHX6O2 # Reaction 1547 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX7 + O2 => BTHFX4OOHX7O2 # Reaction 1548 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX2 + O2 => BTHFX5OOHX2O2 # Reaction 1549 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX5OOHX3 + O2 => BTHFX5OOHX3O2 # Reaction 1550 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX4 + O2 => BTHFX5OOHX4O2 # Reaction 1551 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX6 + O2 => BTHFX5OOHX6O2 # Reaction 1552 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX7 + O2 => BTHFX5OOHX7O2 # Reaction 1553 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX2 + O2 => BTHFX6OOHX2O2 # Reaction 1554 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX6OOHX3 + O2 => BTHFX6OOHX3O2 # Reaction 1555 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX4 + O2 => BTHFX6OOHX4O2 # Reaction 1556 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX5 + O2 => BTHFX6OOHX5O2 # Reaction 1557 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX7 + O2 => BTHFX6OOHX7O2 # Reaction 1558 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX8 + O2 => BTHFX6OOHX8O2 # Reaction 1559 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX9 + O2 => BTHFX6OOHX9O2 # Reaction 1560 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX7OOHX2 + O2 => BTHFX7OOHX2O2 # Reaction 1561 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX7OOHX3 + O2 => BTHFX7OOHX3O2 # Reaction 1562 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX4 + O2 => BTHFX7OOHX4O2 # Reaction 1563 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX5 + O2 => BTHFX7OOHX5O2 # Reaction 1564 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX6 + O2 => BTHFX7OOHX6O2 # Reaction 1565 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX8 + O2 => BTHFX7OOHX8O2 # Reaction 1566 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX9 + O2 => BTHFX7OOHX9O2 # Reaction 1567 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX8OOHX2 + O2 => BTHFX8OOHX2O2 # Reaction 1568 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX8OOHX3 + O2 => BTHFX8OOHX3O2 # Reaction 1569 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX8OOHX6 + O2 => BTHFX8OOHX6O2 # Reaction 1570 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX8OOHX7 + O2 => BTHFX8OOHX7O2 # Reaction 1571 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX2 + O2 => BTHFX9OOHX2O2 # Reaction 1572 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX9OOHX6 + O2 => BTHFX9OOHX6O2 # Reaction 1573 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX7 + O2 => BTHFX9OOHX7O2 # Reaction 1574 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX8 + O2 => BTHFX9OOHX8O2 # Reaction 1575 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX3O2 <=> BTHFIKET3 + OH # Reaction 1576 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFX2OOHX4O2 <=> BTHFIKET4 + C4H8X1 + OH # Reaction 1577 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFX2OOHX5O2 <=> BTHFIKET5 + OH # Reaction 1578 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX2OOHX6O2 <=> BTHFIKET6 + C3H6 + OH # Reaction 1579 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX2OOHX7O2 <=> BTHFIKET7 + C2H4 + OH # Reaction 1580 + rate-constant: {A: 1.704e+09, b: 0.78, Ea: 2.18499e+04} +- equation: BTHFX2OOHX8O2 <=> BTHFIKET8 + CH3CHO + OH # Reaction 1581 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFX2OOHX9O2 <=> BTHFIKET9 + CH2O + OH # Reaction 1582 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX6OOHX7O2 <=> BTHFKET6X7 + OH # Reaction 1583 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.8e+04} +- equation: BTHFX9OOHX8O2 <=> BTHFKET9X8 + OH # Reaction 1584 + rate-constant: {A: 1.22e+07, b: 1.6, Ea: 2.79001e+04} +- equation: BTHFX3OOHX4O2 <=> BTHFKET3X4 + OH # Reaction 1585 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX4OOHX3O2 <=> BTHFKET4X3 + OH # Reaction 1586 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX4OOHX5O2 <=> BTHFKET4X5 + OH # Reaction 1587 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX7OOHX6O2 <=> BTHFKET7X6 + OH # Reaction 1588 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX7OOHX8O2 <=> BTHFKET7X8 + OH # Reaction 1589 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX8OOHX7O2 <=> BTHFKET8X7 + OH # Reaction 1590 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX6OOHX2O2 <=> BTHFKET6X2 + OH # Reaction 1591 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.545005e+04} +- equation: BTHFX5OOHX4O2 <=> BTHFKET5X4 + OH # Reaction 1592 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.4e+04} +- equation: BTHFX3OOHX2O2 <=> BTHFKET3X2 + OH # Reaction 1593 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.345005e+04} +- equation: BTHFX9OOHX7O2 <=> BTHFKET9X7 + OH # Reaction 1594 + rate-constant: {A: 2628.0, b: 2.4, Ea: 1.99001e+04} +- equation: BTHFX6OOHX3O2 <=> BTHFKET6X3 + OH # Reaction 1595 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.95e+04} +- equation: BTHFX6OOHX8O2 <=> BTHFKET6X8 + OH # Reaction 1596 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.85e+04} +- equation: BTHFX3OOHX5O2 <=> BTHFKET3X5 + OH # Reaction 1597 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX3OOHX6O2 <=> BTHFKET3X6 + OH # Reaction 1598 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX8OOHX6O2 <=> BTHFKET8X6 + OH # Reaction 1599 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX7OOHX2O2 <=> BTHFKET7X2 + OH # Reaction 1600 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.745005e+04} +- equation: BTHFX4OOHX2O2 <=> BTHFKET4X2 + OH # Reaction 1601 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.745005e+04} +- equation: BTHFX7OOHX9O2 <=> BTHFKET7X9 + OH # Reaction 1602 + rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} +- equation: BTHFX5OOHX2O2 <=> BTHFKET5X2 + OH # Reaction 1603 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.545005e+04} +- equation: BTHFX5OOHX3O2 <=> BTHFKET5X3 + OH # Reaction 1604 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.55e+04} +- equation: BTHFX6OOHX4O2 <=> BTHFKET6X4 + OH # Reaction 1605 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.820005e+04} +- equation: BTHFX6OOHX5O2 <=> BTHFKET6X5 + OH # Reaction 1606 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.820005e+04} +- equation: BTHFX6OOHX9O2 <=> BTHFKET6X9 + OH # Reaction 1607 + rate-constant: {A: 376.8, b: 2.2, Ea: 1.729995e+04} +- equation: BTHFX9OOHX6O2 <=> BTHFKET9X6 + OH # Reaction 1608 + rate-constant: {A: 628.0, b: 2.2, Ea: 1.74001e+04} +- equation: BTHFX3OOHX7O2 <=> BTHFKET3X7 + OH # Reaction 1609 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX4OOHX6O2 <=> BTHFKET4X6 + OH # Reaction 1610 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX7OOHX3O2 <=> BTHFKET7X3 + OH # Reaction 1611 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX8OOHX2O2 <=> BTHFKET8X2 + OH # Reaction 1612 + rate-constant: {A: 1.56e+09, b: 0.0, Ea: 1.56501e+04} +- equation: BTHFX5OOHX6O2 <=> BTHFKET5X6 + OH # Reaction 1613 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.420005e+04} +- equation: BTHFX9OOHX2O2 <=> BTHFKET9X2 + OH # Reaction 1614 + rate-constant: {A: 3.9e+08, b: 0.0, Ea: 2.21501e+04} +- equation: BTHFX8OOHX3O2 <=> BTHFKET8X3 + OH # Reaction 1615 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX3OOHX8O2 <=> BTHFKET3X8 + OH # Reaction 1616 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX4OOHX7O2 <=> BTHFKET4X7 + OH # Reaction 1617 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX7OOHX4O2 <=> BTHFKET7X4 + OH # Reaction 1618 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX7OOHX5O2 <=> BTHFKET7X5 + OH # Reaction 1619 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX5OOHX7O2 <=> BTHFKET5X7 + OH # Reaction 1620 + rate-constant: {A: 7189.0, b: 1.9, Ea: 1.29001e+04} +- equation: BTHFIKET3 => NXC3H7 + CH2CHO + HCCO + CH2O + OH # Reaction 1621 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET4 => CH2CO + CH2O + HCO + OH # Reaction 1622 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET5 => NXC4H9CO + C2H3 + OCHO + OH # Reaction 1623 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET6 => C2H4 + CH2O + CO + HCO + OH # Reaction 1624 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET7 => C2H4 + 2 CH2O + HCCO + OH # Reaction 1625 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET8 => C2H4 + C2H3 + CH2O + CO + OH # Reaction 1626 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET9 => C2H4 + C2H3 + CH2O + CH2CO + OH # Reaction 1627 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X2 => NXC3H7 + 2 CH2CO + CH2O + OH # Reaction 1628 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X4 => NXC4H9CHCO + CH2O + HCO + OH # Reaction 1629 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X5 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1630 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X6 => NXC3H7CHO + CYCCCGDOGCJO + OH # Reaction 1631 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X7 => C2H5CHO + CH2O + CH2CO + C2H3 + OH # Reaction 1632 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X8 => CH3CHO + C2H4 + CYCCCGDOGCJO + OH # Reaction 1633 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X2 => NXC3H7 + 2 CH2CO + CH2O + OH # Reaction 1634 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X3 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1635 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X5 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1636 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X6 => NXC3H7CHO + CYCJCCGDOGCO + OH # Reaction 1637 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X7 => C2H5CHO + CH2O + CH2CO + C2H3 + OH # Reaction 1638 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X2 => NXC4H9CO + C2H4 + CO2 + OH # Reaction 1639 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X3 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1640 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X4 => C6H12X1 + HCO + CO2 + OH # Reaction 1641 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X6 => NXC3H7CHO + CYCJCCCGDOGO + OH # Reaction 1642 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X7 => C2H5CHO + C4H71X4 + CO2 + OH # Reaction 1643 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X2 => NXC3H7 + C2H4 + CH2O + 2 CO + OH # Reaction 1644 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X3 => NXC3H7CO + C2H4 + 2 HCO + OH # Reaction 1645 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X4 => NXC3H7CO + C2H3 + CH2O + HCO + OH # Reaction 1646 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X5 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1647 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X7 => C2H5CHO + CYCCCCGOGCJDO + OH # Reaction 1648 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X8 => CYCCCCJO + CH3CHO + CH2CO + OH # Reaction 1649 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X9 => C2H4 + CH2O + CYCCCCGOGCJDO + OH # Reaction 1650 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X2 => C2H5CO + CH2CO + C2H4 + CH2O + OH # Reaction 1651 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X3 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1652 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X4 => C2H5CO + AXC3H5 + CH2O + HCO + OH # Reaction 1653 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X5 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1654 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X6 => CYCCCCJO + C4H6O2XLUMP + OH # Reaction 1655 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X8 => CYCCCCGOGCCJDO + CH3CHO + OH # Reaction 1656 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X9 => C5H9OX1 + CH2CO + CH2O + OH # Reaction 1657 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X2 => CH3COCH2 + CH2CO + C2H4 + CH2O + OH # Reaction 1658 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X3 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1659 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X6 => C4H6O2XLUMP + CYCCCCJO + OH # Reaction 1660 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X7 => C5H9OX1 + CH3CO + HCO + OH # Reaction 1661 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X2 => 2 C2H4 + CH2CO + CH2O + HCO + OH # Reaction 1662 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X6 => C4H6O2XLUMP + CYCCCCJO + OH # Reaction 1663 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X7 => C5H9OX1 + CH2CHO + HCO + OH # Reaction 1664 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X8 => CYCCCCJO + C2H4 + 2 HCO + OH # Reaction 1665 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFXCEX12 + OH => NXC4H9CHO + C2H3CO + H2O # Reaction 1666 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX13 + OH => C7H131X3 + CO2 + H2O # Reaction 1667 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX14 + OH => PXC4H9 + 2 CH2CO + H2O # Reaction 1668 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX15 + OH => C4H8X1 + CH2CO + CH2CHO + H2O # Reaction 1669 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX12 + HO2 => NXC4H9CHO + C2H3CO + H2O2 # Reaction 1670 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX13 + HO2 => C7H131X3 + CO2 + H2O2 # Reaction 1671 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX14 + HO2 => PXC4H9 + 2 CH2CO + H2O2 # Reaction 1672 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX15 + HO2 => C4H8X1 + CH2CO + CH2CHO + H2O2 # Reaction 1673 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: C5H8O2XLUMP + O2 <=> C5H7O2XLUMP + HO2 # Reaction 1674 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: C5H8O2XLUMP + OH <=> C5H7O2XLUMP + H2O # Reaction 1675 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: C5H8O2XLUMP + H <=> C5H7O2XLUMP + H2 # Reaction 1676 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C5H8O2XLUMP + O <=> C5H7O2XLUMP + OH # Reaction 1677 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C5H8O2XLUMP + HO2 <=> C5H7O2XLUMP + H2O2 # Reaction 1678 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C5H8O2XLUMP + CH3 <=> C5H7O2XLUMP + CH4 # Reaction 1679 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C5H8O2XLUMP + CH3O <=> C5H7O2XLUMP + CH3OH # Reaction 1680 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: C5H8O2XLUMP + CH3O2 <=> C5H7O2XLUMP + CH3O2H # Reaction 1681 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C5H7O2XLUMP => C2H4 + CH2CO + HCO # Reaction 1682 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C4H6O2XLUMP + O2 <=> C4H5O2XLUMP + HO2 # Reaction 1683 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: C4H6O2XLUMP + OH <=> C4H5O2XLUMP + H2O # Reaction 1684 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: C4H6O2XLUMP + H <=> C4H5O2XLUMP + H2 # Reaction 1685 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C4H6O2XLUMP + O <=> C4H5O2XLUMP + OH # Reaction 1686 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C4H6O2XLUMP + HO2 <=> C4H5O2XLUMP + H2O2 # Reaction 1687 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C4H6O2XLUMP + CH3 <=> C4H5O2XLUMP + CH4 # Reaction 1688 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C4H6O2XLUMP + CH3O <=> C4H5O2XLUMP + CH3OH # Reaction 1689 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: C4H6O2XLUMP + CH3O2 <=> C4H5O2XLUMP + CH3O2H # Reaction 1690 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C4H5O2XLUMP => CH2CHO + CH2CO # Reaction 1691 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C8H13O2XLUMP => C5H10X1 + CH2CO + HCO # Reaction 1692 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: CCCCCGDOGOCCDC + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1693 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDOGOCCDC + OH <=> C8H13O2XLUMP + H2O # Reaction 1694 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDOGOCCDC + H <=> C8H13O2XLUMP + H2 # Reaction 1695 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDOGOCCDC + O <=> C8H13O2XLUMP + OH # Reaction 1696 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDOGOCCDC + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1697 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDOGOCCDC + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1698 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDOGOCCDC + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1699 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDOGOCCDC + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1700 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGCDOGOCDC + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1701 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGCDOGOCDC + OH <=> C8H13O2XLUMP + H2O # Reaction 1702 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGCDOGOCDC + H <=> C8H13O2XLUMP + H2 # Reaction 1703 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGCDOGOCDC + O <=> C8H13O2XLUMP + OH # Reaction 1704 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGCDOGOCDC + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1705 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGCDOGOCDC + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1706 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGCDOGOCDC + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1707 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGCDOGOCDC + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1708 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCDCOCCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1709 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCDCOCCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1710 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCDCOCCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1711 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCDCOCCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1712 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCDCOCCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1713 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCDCOCCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1714 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCDCOCCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1715 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCDCOCCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1716 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGDCGOCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1717 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDCGOCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1718 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDCGOCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1719 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDCGOCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1720 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDCGOCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1721 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDCGOCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1722 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDCGOCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1723 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDCGOCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1724 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGDOGCCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1725 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDOGCCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1726 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDOGCCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1727 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDOGCCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1728 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDOGCCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1729 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDOGCCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1730 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDOGCCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1731 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDOGCCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1732 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGCDCGOCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1733 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGCDCGOCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1734 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGCDCGOCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1735 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGCDCGOCDO + O <=> C8H13O2XLUMP + OH # Reaction 1736 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGCDCGOCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1737 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGCDCGOCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1738 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGCDCGOCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1739 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGCDCGOCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1740 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CYCCCCGDOGO + H <=> CYCJCCCGDOGO + H2 # Reaction 1741 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGDOGO + O <=> CYCJCCCGDOGO + OH # Reaction 1742 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGDOGO + OH <=> CYCJCCCGDOGO + H2O # Reaction 1743 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGDOGO + CH3 <=> CYCJCCCGDOGO + CH4 # Reaction 1744 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGDOGO + HO2 <=> CYCJCCCGDOGO + H2O2 # Reaction 1745 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGDOGO + CH3O2 <=> CYCJCCCGDOGO + CH3O2H # Reaction 1746 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGDOGO + CH3O <=> CYCJCCCGDOGO + CH3OH # Reaction 1747 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCGDOGCO + H <=> CYCJCCGDOGCO + H2 # Reaction 1748 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCGDOGCO + O <=> CYCJCCGDOGCO + OH # Reaction 1749 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCGDOGCO + OH <=> CYCJCCGDOGCO + H2O # Reaction 1750 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCGDOGCO + CH3 <=> CYCJCCGDOGCO + CH4 # Reaction 1751 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCGDOGCO + HO2 <=> CYCJCCGDOGCO + H2O2 # Reaction 1752 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O2 <=> CYCJCCGDOGCO + CH3O2H # Reaction 1753 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O <=> CYCJCCGDOGCO + CH3OH # Reaction 1754 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCGDOGCO + H <=> CYCCCGDOGCJO + H2 # Reaction 1755 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCGDOGCO + O <=> CYCCCGDOGCJO + OH # Reaction 1756 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCGDOGCO + OH <=> CYCCCGDOGCJO + H2O # Reaction 1757 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCGDOGCO + CH3 <=> CYCCCGDOGCJO + CH4 # Reaction 1758 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCGDOGCO + HO2 <=> CYCCCGDOGCJO + H2O2 # Reaction 1759 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O2 <=> CYCCCGDOGCJO + CH3O2H # Reaction 1760 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O <=> CYCCCGDOGCJO + CH3OH # Reaction 1761 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCJCCCGDOGO <=> CH2CO + CH2CHO # Reaction 1762 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCJCCGDOGCO <=> CH2CO + CH2CHO # Reaction 1763 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCGDOGCJO <=> C2H4 + CO + HCO # Reaction 1764 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCDO + H <=> CYCCCCGOGCJDO + H2 # Reaction 1765 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGCDO + O <=> CYCCCCGOGCJDO + OH # Reaction 1766 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDO + OH <=> CYCCCCGOGCJDO + H2O # Reaction 1767 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGCDO + CH3 <=> CYCCCCGOGCJDO + CH4 # Reaction 1768 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGCDO + HO2 <=> CYCCCCGOGCJDO + H2O2 # Reaction 1769 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDO + CH3O2 <=> CYCCCCGOGCJDO + CH3O2H # Reaction 1770 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDO + CH3O <=> CYCCCCGOGCJDO + CH3OH # Reaction 1771 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDO + H <=> CYCCCCGOGCCJDO + H2 # Reaction 1772 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGCCDO + O <=> CYCCCCGOGCCJDO + OH # Reaction 1773 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDO + OH <=> CYCCCCGOGCCJDO + H2O # Reaction 1774 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGCCDO + CH3 <=> CYCCCCGOGCCJDO + CH4 # Reaction 1775 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGCCDO + HO2 <=> CYCCCCGOGCCJDO + H2O2 # Reaction 1776 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDO + CH3O2 <=> CYCCCCGOGCCJDO + CH3O2H # Reaction 1777 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDO + CH3O <=> CYCCCCGOGCCJDO + CH3OH # Reaction 1778 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCJDO => CH2O + HCCO + C2H4 # Reaction 1779 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCCJDO <=> CYCCCCJO + CH2CO # Reaction 1780 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGDC + H <=> CYCCCCGOGDCJ + H2 # Reaction 1781 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGDC + O <=> CYCCCCGOGDCJ + OH # Reaction 1782 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGDC + OH <=> CYCCCCGOGDCJ + H2O # Reaction 1783 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGDC + CH3 <=> CYCCCCGOGDCJ + CH4 # Reaction 1784 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGDC + HO2 => CYCCCCGOGDCJ + H2O2 # Reaction 1785 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGDC + CH3O2 => CYCCCCGOGDCJ + CH3O2H # Reaction 1786 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGDC + CH3O <=> CYCCCCGOGDCJ + CH3OH # Reaction 1787 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGDCJ <=> NXC4H5 + CH2O # Reaction 1788 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CJCCCGDOGCCCC + O2 <=> OOE4X1O2 # Reaction 1789 + rate-constant: {A: 8.898e+10, b: 0.23, Ea: -1580.07} +- equation: ODCCCCJCCCC + O2 <=> OOE1X4O2 # Reaction 1790 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: OOE4X1O2 <=> OOE4X1D + HO2 # Reaction 1791 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: OOE1X4O2 <=> OOE1X3D + HO2 # Reaction 1792 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: OOE4X1D + OH => PXC3H4 + CO + PXC4H9 + H2O # Reaction 1793 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: OOE1X3D + OH => CO + NXC3H7 + C4H6 + H2O # Reaction 1794 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: OOE4X1O2 <=> OOE4X1OOHX3 # Reaction 1795 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: OOE1X4O2 <=> OOE1X4OOHX2 # Reaction 1796 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: OOE4X1OOHX3 + O2 <=> OOE4X1OOHX3O2 # Reaction 1797 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: OOE1X4OOHX2 + O2 <=> OOE1X4OOHX2O2 # Reaction 1798 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: OOE4X1OOHX3O2 <=> OOE4XKET13 + OH # Reaction 1799 + rate-constant: {A: 2628.0, b: 2.4, Ea: 1.99001e+04} +- equation: OOE1X4OOHX2O2 <=> OOE1XKET42 + OH # Reaction 1800 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: OOE1XKET42 <=> NXC4H9COCH2 + 2 HCO + OH # Reaction 1801 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: OOE4XKET13 <=> NXC4H9CO + C3H4O2 + OH # Reaction 1802 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: C3H4O2 + OH <=> CH2CO + HCO + H2O # Reaction 1803 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: BTHFX2OOHX3O2 <=> DHFX34X2OOH + HO2 # Reaction 1804 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX4O2 <=> DHFX34X2OOH + HO2 # Reaction 1805 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX4O2 <=> DHFX45X2OOH + HO2 # Reaction 1806 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX5O2 <=> DHFX45X2OOH + HO2 # Reaction 1807 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX3OOHX4O2 <=> DHFX45X3OOH + HO2 # Reaction 1808 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX3OOHX5O2 <=> DHFX45X3OOH + HO2 # Reaction 1809 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX4OOHX2O2 <=> DHFX23X4OOH + HO2 # Reaction 1810 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX4OOHX3O2 <=> DHFX23X4OOH + HO2 # Reaction 1811 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX3O2 <=> DHFX23X5OOH + HO2 # Reaction 1812 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX3O2 <=> DHFX34X5OOH + HO2 # Reaction 1813 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX4O2 <=> DHFX34X5OOH + HO2 # Reaction 1814 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: DHFX34X2OOH <=> DHFX34X2O + OH # Reaction 1815 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX45X2OOH <=> DHFX45X2O + OH # Reaction 1816 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX45X3OOH <=> DHFX45X3O + OH # Reaction 1817 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX23X4OOH <=> DHFX23X4O + OH # Reaction 1818 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX23X5OOH <=> DHFX23X5O + OH # Reaction 1819 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX34X5OOH <=> DHFX34X5O + OH # Reaction 1820 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX34X2O # Reaction 1821 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX45X2O # Reaction 1822 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX45X3O # Reaction 1823 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX23X4O # Reaction 1824 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX23X5O # Reaction 1825 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX34X5O # Reaction 1826 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated.yaml b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated.yaml new file mode 100644 index 0000000..425f5f6 --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,8706 @@ +generator: ck2yaml +input-files: [Base_2BTHF.chmech, Base_2BTHF.chthermo] +cantera-version: 2.6.0 +date: Wed, 21 Feb 2024 12:07:03 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, O, N, Ar, He] + species: [BTHFX2, N2, H, O2, O, OH, H2, H2O, AR, HE, HO2, H2O2, CO, CO2, + HCO, C, CH, TXCH2, CH3, CH2O, HCCO, C2H, CH2CO, C2H2, SXCH2, CH3OH, + CH2OH, CH3O, CH4, CH3O2, C2H3, C2H4, C2H5, HCCOH, CH2CHO, CH3CHO, H2C2, + C2H5O, NXC3H7, C2H6, C3H8, C3H6, C3H3, PXC3H4, AXC3H4, SXC3H5, NXC4H3, + C2H3CHO, AXC3H5, C2O, C4H4, C3H2, C3H2O, C4H2, IXC4H3, TXC3H5, C3H5O, + C4H, C8H2, C6H2, C4H6, NXC4H5, IXC4H5, A1XC6H6, OCHO, HOCHO, HOCH2O, + CH3O2H, O2CHO, HO2CHO, C2H4O2H, C2H3O1X2, CH3CO, C2H4OH, CH3CO2, C2H5O2, + CH3CO3, CH3CO3H, HOC2H4O2, C2H5OH, CH3CHOH, CYCCCCJO, THFXC4H8O, CYCCCJCO, + CYCCCGO2GCO, CYCCCGO2HGCO, CYCCCDCO, CYCCDCCO, C3H6CHOX1, C4H7O1X4, + CYCCJCDCO, CYCCCGOHGCJO, HCOHCO, C2H3CHCHO, SXC3H5CHO, CYC3H5GCHOG, + SXC3H5CO, C5H9OX5, MTHFX2, C5H9OX4, C5H9OX3, C5H9OX2, C5H9OX1, C4H8X1, + CH3COCH3, CJCCOCDC, C2H3OCH2, OJCCCCDC, C4H71X4, CJCOCGDCGC, CH3COCH2, + CJCCCGDOGC, CJOCGCGCDC, C4H71X3, OJCCCDCC, C4H72X1, CDCCCGCGOJ, CDCCOCJC, + CDCOCGCJGC, ODCCCCJC, C4H7O, CYCCCDCGCGO, CYCCDCCGCGO, CYCDCCCGCGO, + CYCDCCJCGCGO, CYCJCGOHGCCGCGO, C3H5CHCHO, C7H14X1, C7H131X3, PXC4H9, + C7H133X1, C5H91X1, C6H12X1, C5H10X1, C5H91X3, C2H3OH, CH2CCH2OH, C3H5OH, + IXC4H7OH, NXC4H9CHO, NXC4H9CO, AXC3H5CHO, AXC3H5CO, NXC4H9COCH3, NXC4H9COCH2, + NXC3H7CHO, NXC3H7CO, C2H5CHO, C2H5CO, C4H7CHO1X4, C4H7CO1X4, C2H3CO, + SXC4H9, PXC4H9O2, SXC4H9O2, C4H8OOH1X2, C4H8OOH1X3, C4H8OOH1X4, C4H8OOH2X1, + C4H8OOH2X3, C4H8OOH2X4, C4H8X2, C4H8O1X2, C4H8O1X3, C4H8O1X4, C4H8O2X3, + C4H8OOH1X1, C4H8OOH2X2, C2H5COCH3, C4H8OOH1X2O2, C4H8OOH1X3O2, C4H8OOH1X4O2, + C4H8OOH2X1O2, C4H8OOH2X3O2, C4H8OOH2X4O2, NC4KET12, NC4KET13, NC4KET14, + NC4KET21, NC4KET23, NC4KET24, CH2CH2CHO, BTHFRX2, BTHFRX3, BTHFRX4, + BTHFRX5, BTHFRX6, BTHFRX7, BTHFRX8, BTHFRX9, CJCOCGDCGCCCC, CJCCCGDOGCCCC, + CJOCGCCCCGCDC, OJCCCDCCCCC, CDCCCGCCCCGOJ, CDCCOCJCCCC, CDCOCGCJGC4, + ODCCCCJCCCC, CJCCOCDCCCC, OJCCCCDCCCC, CYCCCCGOGCDC, CYCCCCGOGCCDC, + CYCCCDCGCCCCGO, CYCCDCCGCCCCGO, CYCDCCCGCCCCGO, CYCCCCGOGCDCCC, CYCCCCGOGCCDCC, + CYCCCCGOGCCCDC, CYCDCCJCGCCCCGO, CYCCCCGOGCDCCJC, CYCCCCGOGCDCJ, CYCCCCGOGCJCDC, + CYCJCGOHGCCGC4GO, C6H11CHCHO, BTHFRX2O2, BTHFRX3O2, BTHFRX4O2, BTHFRX5O2, + BTHFRX6O2, BTHFRX7O2, BTHFRX8O2, BTHFRX9O2, BTHFRX2O, BTHFRX3O, BTHFRX4O, + BTHFRX5O, BTHFRX6O, BTHFRX7O, BTHFRX8O, BTHFRX9O, BTHFX2OOHX6, BTHFX7OOHX6, + BTHFX2OOHX3, BTHFX3OOHX4, BTHFX4OOHX3, BTHFX5OOHX4, BTHFX6OOHX7, BTHFX7OOHX8, + BTHFX8OOHX7, BTHFX9OOHX8, BTHFX4OOHX5, BTHFX3OOHX2, BTHFX6OOHX2, BTHFX7OOHX9, + BTHFX3OOHX6, BTHFX8OOHX6, BTHFX2OOHX4, BTHFX2OOHX7, BTHFX5OOHX3, BTHFX6OOHX8, + BTHFX6OOHX3, BTHFX9OOHX7, BTHFX2OOHX5, BTHFX3OOHX5, BTHFX4OOHX2, BTHFX5OOHX2, + BTHFX7OOHX2, BTHFX6OOHX9, BTHFX4OOHX6, BTHFX9OOHX6, BTHFX2OOHX8, BTHFX3OOHX7, + BTHFX5OOHX6, BTHFX6OOHX4, BTHFX7OOHX3, BTHFX6OOHX5, BTHFX8OOHX2, BTHFX2OOHX9, + BTHFX3OOHX8, BTHFX4OOHX7, BTHFX5OOHX7, BTHFX7OOHX4, BTHFX8OOHX3, BTHFX7OOHX5, + BTHFX9OOHX2, CYCCCCGDCCCCGO, BTHFRX2O2H, BTHFRX3O2H, BTHFRX4O2H, BTHFRX5O2H, + BTHFRX6O2H, BTHFRX7O2H, BTHFRX8O2H, BTHFRX9O2H, BTHFXCEX12, BTHFXCEX13, + BTHFXCEX14, BTHFXCEX15, CCCCCGDOGOCCDC, CCCCCGDOGCCCDO, CYCCCCGDOGO, + CCCCCGCDOGOCDC, CCCCDCOCCCDO, CCCCCGDCGOCCDO, CCCCCGCDCGOCDO, CYCCCCGOGCDO, + CYCCCCGOGDC, CYCCCCGOGCCDO, BTHFX2OOHX3O2, BTHFX2OOHX4O2, BTHFX2OOHX5O2, + BTHFX2OOHX6O2, BTHFX2OOHX7O2, BTHFX2OOHX8O2, BTHFX2OOHX9O2, BTHFX3OOHX2O2, + BTHFX3OOHX4O2, BTHFX3OOHX5O2, BTHFX3OOHX6O2, BTHFX3OOHX7O2, BTHFX3OOHX8O2, + BTHFX4OOHX2O2, BTHFX4OOHX3O2, BTHFX4OOHX5O2, BTHFX4OOHX6O2, BTHFX4OOHX7O2, + BTHFX5OOHX2O2, BTHFX5OOHX3O2, BTHFX5OOHX4O2, BTHFX5OOHX6O2, BTHFX5OOHX7O2, + BTHFX6OOHX2O2, BTHFX6OOHX3O2, BTHFX6OOHX4O2, BTHFX6OOHX5O2, BTHFX6OOHX7O2, + BTHFX6OOHX8O2, BTHFX6OOHX9O2, BTHFX7OOHX2O2, BTHFX7OOHX3O2, BTHFX7OOHX4O2, + BTHFX7OOHX5O2, BTHFX7OOHX6O2, BTHFX7OOHX8O2, BTHFX7OOHX9O2, BTHFX8OOHX2O2, + BTHFX8OOHX3O2, BTHFX8OOHX6O2, BTHFX8OOHX7O2, BTHFX9OOHX2O2, BTHFX9OOHX6O2, + BTHFX9OOHX7O2, BTHFX9OOHX8O2, BTHFIKET3, BTHFIKET4, BTHFIKET5, BTHFIKET6, + BTHFIKET7, BTHFIKET8, BTHFIKET9, BTHFKET6X7, BTHFKET9X8, BTHFKET3X4, + BTHFKET4X3, BTHFKET4X5, BTHFKET7X6, BTHFKET7X8, BTHFKET8X7, BTHFKET6X2, + BTHFKET5X4, BTHFKET3X2, BTHFKET9X7, BTHFKET6X3, BTHFKET6X8, BTHFKET3X5, + BTHFKET3X6, BTHFKET8X6, BTHFKET7X2, BTHFKET4X2, BTHFKET7X9, BTHFKET5X2, + BTHFKET5X3, BTHFKET6X4, BTHFKET6X5, BTHFKET6X9, BTHFKET9X6, BTHFKET3X7, + BTHFKET4X6, BTHFKET7X3, BTHFKET8X2, BTHFKET5X6, BTHFKET9X2, BTHFKET8X3, + BTHFKET3X8, BTHFKET4X7, BTHFKET7X4, BTHFKET7X5, BTHFKET5X7, NXC4H9CHCO, + CYCCCGDOGCJO, CYCJCCGDOGCO, CYCJCCCGDOGO, C5H8O2XLUMP, CYCCCCGOGCJDO, + C4H6O2XLUMP, CYCCCCGOGCCJDO, C5H7O2XLUMP, C4H5O2XLUMP, C8H13O2XLUMP, + CYCCCGDOGCO, CYCCCCGOGDCJ, OOE4X1O2, OOE1X4O2, OOE4X1D, OOE1X3D, OOE4X1OOHX3, + OOE1X4OOHX2, OOE4X1OOHX3O2, OOE1X4OOHX2O2, OOE4XKET13, OOE1XKET42, C3H4O2, + DHFX34X2OOH, DHFX45X2OOH, DHFX45X3OOH, DHFX23X4OOH, DHFX23X5OOH, DHFX34X5OOH, + DHFX34X2O, DHFX45X2O, DHFX45X3O, DHFX23X4O, DHFX23X5O, DHFX34X5O] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +species: +- name: BTHFX2 + composition: {C: 8, H: 16, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-9.95096427, 0.123702277, -8.90492585e-05, 3.19299101e-08, -4.52260415e-12, + -3.64557449e+04, 78.6782051] + - [27.1266031, 0.0369058018, -1.26644577e-05, 1.9709855e-09, -1.14561014e-13, + -4.91393848e+04, -120.093229] + note: '000000' +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '000000' +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: '000000' +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: '000000' +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: '000000' +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3381.53812, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3718.85774, 5.70164073] + note: '000000' +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: '000000' +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: '000000' +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '000000' +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489] + note: '000000' +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, + 264.018485, 3.7166622] + - [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16, + 31.0206839, 2.95767672] + note: '000000' +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: '000000' +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: '000000' +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] + note: '000000' +- name: HCO + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, + 4011.91815, 9.79834492] + note: '000000' +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.49266888, 4.79889284e-05, -7.2433502e-08, 3.74291029e-11, -4.87277893e-15, + 8.54512953e+04, 4.80150373] + note: '000000' +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: '000000' +- name: TXCH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: '000000' +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12, + 1.6422716e+04, 1.6735354] + - [2.9781206, 5.797852e-03, -1.97558e-06, 3.072979e-10, -1.7917416e-14, + 1.6509513e+04, 4.7224799] + note: '000000' +- name: CH2O + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, + -1.39958323e+04, 13.656323] + note: '000000' +- name: HCCO + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + note: '000000' +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11, + 6.68393932e+04, 6.22296438] + - [3.16780652, 4.75221902e-03, -1.83787077e-06, 3.04190252e-10, -1.7723277e-14, + 6.7121065e+04, 6.63589475] + note: '000000' +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, + -7551.05311, 0.632247205] + note: '000000' +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - [4.14756964, 5.96166664e-03, -2.37294852e-06, 4.67412171e-10, -3.61235213e-14, + 2.59359992e+04, -1.23028121] + note: '000000' +- name: SXCH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.19860411, -2.36661419e-03, 8.2329622e-06, -6.68815981e-09, 1.94314737e-12, + 5.04968163e+04, -0.769118967] + - [2.29203842, 4.65588637e-03, -2.01191947e-06, 4.17906e-10, -3.39716365e-14, + 5.09259997e+04, 8.62650169] + note: '000000' +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.71539582, -0.0152309129, 6.52441155e-05, -7.10806889e-08, 2.61352698e-11, + -2.56427656e+04, -1.50409823] + - [1.78970791, 0.0140938292, -6.36500835e-06, 1.38171085e-09, -1.1706022e-13, + -2.53748747e+04, 14.5023623] + note: '000000' +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.86388918, 5.59672304e-03, 5.93271791e-06, -1.04532012e-08, 4.36967278e-12, + -3193.91367, 5.47302243] + - [3.69266569, 8.64576797e-03, -3.7510112e-06, 7.87234636e-10, -6.48554201e-14, + -3242.50627, 5.81043215] + note: '000000' +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.106204, 7.216595e-03, 5.338472e-06, -7.377636e-09, 2.07561e-12, + 978.6011, 13.152177] + - [3.770799, 7.871497e-03, -2.656384e-06, 3.944431e-10, -2.112616e-14, + 127.83252, 2.929575] + note: '000000' +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [5.14911468, -0.0136622009, 4.91453921e-05, -4.84246767e-08, 1.66603441e-11, + -1.02465983e+04, -4.63848842] + - [1.65326226, 0.0100263099, -3.31661238e-06, 5.36483138e-10, -3.14696758e-14, + -1.00095936e+04, 9.90506283] + note: '000000' +- name: CH3O2 + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.76597792, -3.51077148e-03, 4.54394152e-05, -5.66763729e-08, 2.21591482e-11, + -482.401289, 4.76095141] + - [5.92505819, 9.00194542e-03, -3.24254309e-06, 5.24362718e-10, -3.14263003e-14, 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2.19945614e-08, -2.8736323e-12, + -3.48107354e+04, 24.8485724] + - [31.5314959, 0.0336883611, -1.14806525e-05, 1.77833938e-09, -1.03020467e-13, + -4.48780924e+04, -129.60089] + note: '000000' +- name: OOE4X1D + composition: {C: 8, H: 14, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.065301169, 0.0867241689, -5.4340682e-05, 1.66219994e-08, -1.93444338e-12, + -2.6431777e+04, 35.7658475] + - [24.8225086, 0.0325748068, -1.10918089e-05, 1.71707371e-09, -9.94275903e-14, + -3.54257882e+04, -99.231215] + note: '000000' +- name: OOE1X3D + composition: {C: 8, H: 14, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.50793829, 0.0979607405, -6.95847894e-05, 2.57332471e-08, -3.93769774e-12, + -2.29952288e+04, 47.3012273] + - [25.6575361, 0.0327146983, -1.13247861e-05, 1.77243471e-09, -1.03412148e-13, + -3.28866665e+04, -104.252538] + note: '000000' +- name: OOE4X1OOHX3 + composition: {C: 8, H: 15, O: 3} + 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1.64915172e-09, -9.55093305e-14, + -5.96722724e+04, -162.233027] + note: '000000' +- name: OOE1X4OOHX2O2 + composition: {C: 8, H: 15, O: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-0.219248647, 0.134292012, -1.13342042e-04, 4.84371347e-08, -8.26999027e-12, + -4.51851806e+04, 43.7676826] + - [39.9456774, 0.0311205549, -1.06782177e-05, 1.66253734e-09, -9.66842547e-14, + -5.8080516e+04, -168.433175] + note: '000000' +- name: OOE4XKET13 + composition: {C: 8, H: 14, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.02473092, 0.108863389, -7.63511603e-05, 2.55398915e-08, -3.21780133e-12, + -6.34516201e+04, 37.3492219] + - [36.0076298, 0.0294753086, -1.00568415e-05, 1.56119196e-09, -9.06450711e-14, + -7.55992058e+04, -150.970828] + note: '000000' +- name: OOE1XKET42 + composition: {C: 8, H: 14, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.02473092, 0.108863389, 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O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.73569346, 0.120390466, -9.31496051e-05, 3.63399534e-08, -5.65647435e-12, + -3.78857591e+04, 52.3210971] + - [31.0926993, 0.0325971269, -1.11579153e-05, 1.73369614e-09, -1.00657628e-13, + -4.97433743e+04, -138.351742] + note: '000000' +- name: DHFX45X3OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-6.50581933, 0.127310973, -1.02608742e-04, 4.15276985e-08, -6.66207392e-12, + -3.22873183e+04, 64.2275947] + - [31.2827565, 0.0319238965, -1.0817315e-05, 1.6696178e-09, -9.64964269e-14, + -4.44531678e+04, -135.78391] + note: '000000' +- name: DHFX23X4OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-8.34720756, 0.136788161, -1.14698992e-04, 4.8623658e-08, -8.24110424e-12, + -3.32889499e+04, 71.6364845] + - [32.711543, 0.0320034719, -1.11256149e-05, 1.74659299e-09, -1.02133758e-13, + -4.65512555e+04, -145.54557] + note: '000000' +- name: DHFX23X5OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-5.53123957, 0.124283756, -9.6218859e-05, 3.64445631e-08, -5.35637784e-12, + -3.84943907e+04, 56.7086393] + - [32.816491, 0.0304893553, -1.03009263e-05, 1.5873569e-09, -9.16576737e-14, + -5.10352722e+04, -147.152097] + note: '000000' +- name: DHFX34X5OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-6.80985182, 0.128922679, -1.03201563e-04, 4.05504004e-08, -6.19413046e-12, + -3.80288473e+04, 64.0740218] + - [32.5767898, 0.0300856385, -1.0035243e-05, 1.53331334e-09, -8.80200368e-14, + -5.06223219e+04, -144.359823] + note: '000000' +- name: DHFX34X2O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.17547344, 0.0947065819, -5.4662407e-05, 1.33297872e-08, -9.26837456e-13, + -1.54490027e+04, 55.1683641] + - [25.3167604, 0.0369899811, -1.36489137e-05, 2.23654797e-09, -1.34898129e-13, + -2.50375462e+04, -93.9621839] + note: '000000' +- name: DHFX45X2O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.60854856, 0.0933478321, -5.46781443e-05, 1.39719592e-08, -1.12613659e-12, + -1.86638588e+04, 41.442963] + - [24.8604273, 0.0369618532, -1.35365729e-05, 2.20738311e-09, -1.32698844e-13, + -2.78410646e+04, -101.858201] + note: '000000' +- name: DHFX45X3O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.25444814, 0.108325284, -7.95432301e-05, 2.91200722e-08, -4.22962133e-12, + -1.52996501e+04, 53.8907743] + - [28.6370406, 0.0308521422, -1.06468509e-05, 1.66329514e-09, -9.6934825e-14, + -2.65171048e+04, -122.293941] + note: '000000' +- name: DHFX23X4O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.35840726, 0.107823638, -7.81543797e-05, 2.82537471e-08, -4.06718525e-12, + -1.6590662e+04, 53.3955725] + - [28.594391, 0.0311884387, -1.08290307e-05, 1.69860763e-09, -9.92686588e-14, + -2.79668685e+04, -123.533249] + note: '000000' +- name: DHFX23X5O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.60634439, 0.0950548481, -5.81281914e-05, 1.57340612e-08, -1.33227348e-12, + -2.04948719e+04, 40.4506826] + - [28.886159, 0.0312888618, -1.0942706e-05, 1.7247403e-09, -1.01134656e-13, + -3.17224859e+04, -125.781918] + note: '000000' +- name: DHFX34X5O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.06780683, 0.0979252401, -5.73763241e-05, 1.31185989e-08, -4.69001454e-13, + -2.74268594e+04, 54.1094177] + - [31.8119744, 0.0294785268, -1.04738968e-05, 1.66828255e-09, -9.8539815e-14, + -4.00826633e+04, -131.345118] + note: '000000' + +reactions: +- equation: H + O2 <=> O + OH # Reaction 1 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.528609e+04} +- equation: O + H2 <=> H + OH # Reaction 2 + duplicate: true + rate-constant: {A: 3.818e+12, b: 0.0, Ea: 7947.9} +- equation: O + H2 <=> H + OH # Reaction 3 + duplicate: true + rate-constant: {A: 8.792e+14, b: 0.0, Ea: 1.916993e+04} +- equation: H2 + OH <=> H2O + H # Reaction 4 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3429.97} +- equation: 2 OH <=> O + H2O # Reaction 5 + rate-constant: {A: 3.34e+04, b: 2.42, Ea: -1929.97} +- equation: H2 + M <=> 2 H + M # Reaction 6 + type: three-body + rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438002e+05} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, HE: 0.0, CO: 1.9, CO2: 3.8} +- equation: H2 + AR <=> 2 H + AR # Reaction 7 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438002e+05} +- equation: H2 + HE <=> 2 H + HE # Reaction 8 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438002e+05} +- equation: 2 O + M <=> O2 + M # Reaction 9 + type: three-body + rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, HE: 0.0, CO: 1.9, CO2: 3.8} +- equation: 2 O + AR <=> O2 + AR # Reaction 10 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0} +- equation: 2 O + HE <=> O2 + HE # Reaction 11 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0} +- equation: O + H + M <=> OH + M # Reaction 12 + type: three-body + rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.75, HE: 0.75, CO: 1.9, CO2: 3.8} +- equation: H2O + M <=> H + OH + M # Reaction 13 + type: three-body + rate-constant: {A: 6.064e+27, b: -3.322, Ea: 1.2078991e+05} + efficiencies: {N2: 2.0, O2: 1.5, H2: 3.0, H2O: 0.0, HE: 1.1, CO: 1.9, + CO2: 3.8} +- equation: 2 H2O <=> H + OH + H2O # Reaction 14 + rate-constant: {A: 1.006e+26, b: -2.44, Ea: 1.2017997e+05} +- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 15 + type: falloff + low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.86} + high-P-rate-constant: {A: 4.651e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {O2: 0.78, H2: 2.0, H2O: 14.0, AR: 0.67, HE: 0.8, CO: 1.9, + CO2: 3.8} +- equation: HO2 + H <=> H2 + O2 # Reaction 16 + rate-constant: {A: 2.75e+06, b: 2.09, Ea: -1451.0} + note: FCCHECK/ 0.5 1e-30 0.5 1e+30 0 0 +- equation: HO2 + H <=> 2 OH # Reaction 17 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 294.93} +- equation: HO2 + O <=> O2 + OH # Reaction 18 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -723.95} +- equation: HO2 + OH <=> H2O + O2 # Reaction 19 + rate-constant: {A: 2.89e+13, b: 0.0, Ea: -496.89} +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 20 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.198207e+04} +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 21 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3} +- equation: H2O2 (+M) <=> 2 OH (+M) # Reaction 22 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 4.875e+04} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.874904e+04} + Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {N2: 1.5, O2: 1.2, H2: 3.7, H2O: 7.5, HE: 0.65, H2O2: 7.7, + CO: 2.8, CO2: 1.6} +- equation: H2O2 + H <=> H2O + OH # Reaction 23 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3969.89} + note: FCCHECK/ 0.57 1e-30 0.43 1e+30 0 0 +- equation: H2O2 + H <=> HO2 + H2 # Reaction 24 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.05} +- equation: H2O2 + O <=> OH + HO2 # Reaction 25 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3969.89} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 26 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.12} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 27 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7270.08} +- equation: CO + O (+M) <=> CO2 (+M) # Reaction 28 + type: falloff + low-P-rate-constant: {A: 1.55e+24, b: -2.79, Ea: 4192.16} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.28} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6} +- equation: CO + OH <=> CO2 + H # Reaction 29 + duplicate: true + rate-constant: {A: 7.046e+04, b: 2.053, Ea: -355.64} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CO + OH <=> CO2 + H # Reaction 30 + duplicate: true + rate-constant: {A: 5.757e+12, b: -0.664, Ea: 331.74} +- equation: CO + O2 <=> CO2 + O # Reaction 31 + rate-constant: {A: 1.05e+12, b: 0.0, Ea: 4.770005e+04} +- equation: CO + HO2 <=> CO2 + OH # Reaction 32 + rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.794264e+04} +- equation: HCO + H <=> CO + H2 # Reaction 33 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO + OH # Reaction 34 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO2 + H # Reaction 35 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + OH <=> CO + H2O # Reaction 36 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} +- equation: HCO + M <=> CO + H + M # Reaction 37 + type: three-body + rate-constant: {A: 4.748e+11, b: 0.659, Ea: 1.48738e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CO: 1.75, CO2: 3.6} +- equation: HCO + O2 <=> CO + HO2 # Reaction 38 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} +- equation: C + OH <=> CO + H # Reaction 39 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + O2 <=> CO + O # Reaction 40 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} +- equation: CH + H <=> C + H2 # Reaction 41 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: CH + O <=> CO + H # Reaction 42 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: CH + OH <=> HCO + H # Reaction 43 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2 <=> TXCH2 + H # Reaction 44 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3109.46} +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 45 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.34} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.46} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH + H2O <=> CH2O + H # Reaction 46 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.26} +- equation: CH + O2 <=> HCO + O # Reaction 47 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 48 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1935.95} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH + CO2 <=> HCO + CO # Reaction 49 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.579111e+04} +- equation: CO + H2 (+M) <=> CH2O (+M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.43499e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.960086e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: HCO + H (+M) <=> CH2O (+M) # Reaction 51 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.43} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.52} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + H (+M) <=> CH3 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1598.95} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + O <=> HCO + H # Reaction 53 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + OH <=> CH2O + H # Reaction 54 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + OH <=> CH + H2O # Reaction 55 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 2999.52} +- equation: TXCH2 + H2 <=> H + CH3 # Reaction 56 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7229.92} +- equation: TXCH2 + O2 => CO2 + 2 H # Reaction 57 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + O2 <=> CH2O + O # Reaction 58 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + O2 => OH + H + CO # Reaction 59 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + HO2 <=> CH2O + OH # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + C <=> C2H + H # Reaction 61 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + CO (+M) <=> CH2CO (+M) # Reaction 62 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7096.08} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.04} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + CH <=> C2H2 + H # Reaction 63 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 TXCH2 <=> C2H2 + H2 # Reaction 64 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.194312e+04} +- equation: 2 TXCH2 => C2H2 + 2 H # Reaction 65 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.098948e+04} +- equation: SXCH2 + N2 <=> TXCH2 + N2 # Reaction 66 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 599.9} +- equation: SXCH2 + AR <=> TXCH2 + AR # Reaction 67 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 599.9} +- equation: SXCH2 + H <=> CH + H2 # Reaction 68 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O <=> CO + H2 # Reaction 69 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O <=> HCO + H # Reaction 70 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + OH <=> CH2O + H # Reaction 71 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2 <=> CH3 + H # Reaction 72 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O2 <=> H + OH + CO # Reaction 73 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O2 <=> CO + H2O # Reaction 74 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2O (+M) <=> CH3OH (+M) # Reaction 75 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.63} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1144.84} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: SXCH2 + H2O <=> TXCH2 + H2O # Reaction 76 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2O => H2 + CH2O # Reaction 77 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -934.51} +- equation: SXCH2 + CO <=> TXCH2 + CO # Reaction 78 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: SXCH2 + CO2 <=> TXCH2 + CO2 # Reaction 79 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: SXCH2 + CO2 <=> CH2O + CO # Reaction 80 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2O + H (+M) <=> CH2OH (+M) # Reaction 81 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6529.64} + high-P-rate-constant: {A: 5.4e+11, b: 0.45, Ea: 3599.43} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2O + H (+M) <=> CH3O (+M) # Reaction 82 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5559.27} + high-P-rate-constant: {A: 5.4e+11, b: 0.45, Ea: 2600.38} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2O + H <=> HCO + H2 # Reaction 83 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2741.4} +- equation: CH2O + O <=> HCO + OH # Reaction 84 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3539.67} +- equation: CH2O + OH <=> HCO + H2O # Reaction 85 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -446.94} +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 86 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} +- equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 87 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.200048e+04} +- equation: CH2O + CH <=> CH2CO + H # Reaction 88 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -516.25} +- equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 89 + type: falloff + low-P-rate-constant: {A: 3.47e+38, b: -6.3, Ea: 5074.09} + high-P-rate-constant: {A: 6.92e+13, b: 0.18, Ea: 0.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 3.0, + C2H6: 3.0} +- equation: CH3 + O <=> CH2O + H # Reaction 90 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + O => H + H2 + CO # Reaction 91 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + OH (+M) <=> CH3OH (+M) # Reaction 92 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.54} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1331.26} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH3 + OH <=> TXCH2 + H2O # Reaction 93 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.65} +- equation: CH3 + OH => H2 + CH2O # Reaction 94 + rate-constant: {A: 8.0e+09, b: 0.0, Ea: -1754.3} +- equation: CH3 + OH <=> SXCH2 + H2O # Reaction 95 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.3} +- equation: CH3 + O2 <=> CH3O + O # Reaction 96 + rate-constant: {A: 1.38e+13, b: 0.0, Ea: 3.052103e+04} +- equation: CH3 + O2 <=> CH2O + OH # Reaction 97 + rate-constant: {A: 5.87e+11, b: 0.0, Ea: 1.384082e+04} +- equation: CH3 + O2 (+M) <=> CH3O2 (+M) # Reaction 98 + type: falloff + low-P-rate-constant: {A: 3.82e+31, b: -4.89, Ea: 3432.12} + high-P-rate-constant: {A: 1.01e+08, b: 1.63, Ea: 0.0} + Troe: {A: 0.045, T3: 880.1, T1: 2.5e+09, T2: 1.786e+09} +- equation: CH3O2 + CH3 <=> 2 CH3O # Reaction 99 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -1199.81} +- equation: 2 CH3O2 => 2 CH3O + O2 # Reaction 100 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.46} +- equation: CH3O2 + HO2 => CH3O + OH + O2 # Reaction 101 + rate-constant: {A: 2.47e+11, b: 0.0, Ea: -1570.27} +- equation: CH3O2 + CH2O => CH3O + OH + HCO # Reaction 102 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.167065e+04} +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 103 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HO2 <=> CH4 + O2 # Reaction 104 + rate-constant: {A: 3.61e+12, b: 0.0, Ea: 0.0} +- equation: CH3 + H2O2 <=> CH4 + HO2 # Reaction 105 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5179.25} +- equation: CH3 + C <=> C2H2 + H # Reaction 106 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH <=> C2H3 + H # Reaction 107 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 108 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH2O <=> CH4 + HCO # Reaction 109 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.42} +- equation: CH3 + TXCH2 <=> C2H4 + H # Reaction 110 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3 + SXCH2 <=> C2H4 + H # Reaction 111 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -571.22} +- equation: 2 CH3 <=> C2H5 + H # Reaction 112 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.05999e+04} +- equation: CH3O + H (+M) <=> CH3OH (+M) # Reaction 113 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.407983e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.52, Ea: 50.19} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH3O + H <=> CH2OH + H # Reaction 114 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} +- equation: CH3O + H <=> CH2O + H2 # Reaction 115 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + H <=> CH3 + OH # Reaction 116 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -109.94} +- equation: CH3O + H <=> SXCH2 + H2O # Reaction 117 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.75} +- equation: CH3O + O <=> CH2O + OH # Reaction 118 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + OH <=> CH2O + H2O # Reaction 119 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 120 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.11} +- equation: CH2OH + H (+M) <=> CH3OH (+M) # Reaction 121 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5081.26} + high-P-rate-constant: {A: 1.06e+12, b: 0.5, Ea: 86.04} + Troe: {A: 0.6, T3: 100.0, T1: 9000.0, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2OH + H <=> CH2O + H2 # Reaction 122 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + H <=> CH3 + OH # Reaction 123 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.42} +- equation: CH2OH + H <=> SXCH2 + H2O # Reaction 124 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 609.46} +- equation: CH2OH + O <=> CH2O + OH # Reaction 125 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + OH <=> CH2O + H2O # Reaction 126 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 127 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 901.05} +- equation: CH4 + H <=> CH3 + H2 # Reaction 128 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.08413e+04} +- equation: CH4 + O <=> CH3 + OH # Reaction 129 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8599.43} +- equation: CH4 + OH <=> CH3 + H2O # Reaction 130 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3119.02} +- equation: CH4 + CH <=> C2H4 + H # Reaction 131 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH4 + TXCH2 <=> 2 CH3 # Reaction 132 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8269.6} +- equation: CH4 + SXCH2 <=> 2 CH3 # Reaction 133 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -571.22} +- equation: CH3OH + H <=> CH2OH + H2 # Reaction 134 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.94} +- equation: CH3OH + H <=> CH3O + H2 # Reaction 135 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.94} +- equation: CH3OH + O <=> CH2OH + OH # Reaction 136 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3099.9} +- equation: CH3OH + O <=> CH3O + OH # Reaction 137 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} +- equation: CH3OH + OH <=> CH2OH + H2O # Reaction 138 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -841.3} +- equation: CH3OH + OH <=> CH3O + H2O # Reaction 139 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.96} +- equation: CH3OH + CH3 <=> CH2OH + CH4 # Reaction 140 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.25} +- equation: CH3OH + CH3 <=> CH3O + CH4 # Reaction 141 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.25} +- equation: C2H + H (+M) <=> C2H2 (+M) # Reaction 142 + type: falloff + low-P-rate-constant: {A: 2.6e+33, b: -4.8, Ea: 1900.1} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H + O <=> CH + CO # Reaction 143 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + OH <=> H + HCCO # Reaction 144 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + O2 <=> HCO + CO # Reaction 145 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.26} +- equation: C2H + H2 <=> C2H2 + H # Reaction 146 + rate-constant: {A: 3.31e+06, b: 2.26, Ea: 901.05} +- equation: HCCO + H <=> SXCH2 + CO # Reaction 147 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O <=> H + 2 CO # Reaction 148 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 149 + rate-constant: {A: 4.2e+10, b: 0.0, Ea: 853.25} +- equation: HCCO + CH <=> C2H2 + CO # Reaction 150 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + TXCH2 <=> C2H3 + CO # Reaction 151 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 HCCO <=> C2H2 + 2 CO # Reaction 152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 153 + type: falloff + low-P-rate-constant: {A: 6.34e+31, b: -4.66, Ea: 3781.07} + high-P-rate-constant: {A: 1.71e+10, b: 1.27, Ea: 2707.93} + Troe: {A: 0.2122, T3: 1.0, T1: -1.0212e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H2 + O <=> HCCO + H # Reaction 154 + rate-constant: {A: 8.1e+06, b: 2.0, Ea: 1900.1} + note: FCCHECK/ 0.2122 -10212 0 1 0 1 +- equation: C2H2 + O <=> TXCH2 + CO # Reaction 155 + rate-constant: {A: 1.25e+07, b: 2.0, Ea: 1900.1} +- equation: C2H + OH <=> C2H2 + O # Reaction 156 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + OH <=> C2H + H2O # Reaction 157 + rate-constant: {A: 2.63e+06, b: 2.14, Ea: 1.706023e+04} +- equation: C2H2 + OH <=> HCCOH + H # Reaction 158 + rate-constant: {A: 2.41e+06, b: 2.0, Ea: 1.271272e+04} +- equation: C2H2 + OH <=> CH2CO + H # Reaction 159 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: C2H2 + OH <=> CH3 + CO # Reaction 160 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: CH2CO + H <=> HCCO + H2 # Reaction 161 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 7999.52} +- equation: CH2CO + H <=> CH3 + CO # Reaction 162 + rate-constant: {A: 1.5e+09, b: 1.38, Ea: 614.24} +- equation: CH2CO + O <=> HCCO + OH # Reaction 163 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 7999.52} +- equation: CH2CO + O <=> TXCH2 + CO2 # Reaction 164 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.38} +- equation: CH2CO + OH <=> HCCO + H2O # Reaction 165 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.48} +- equation: HCCOH + H <=> CH2CO + H # Reaction 166 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + H (+M) <=> C2H4 (+M) # Reaction 167 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3319.79} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 279.64} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 168 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + O <=> CH2CHO # Reaction 169 + rate-constant: {A: 1.03e+13, b: 0.21, Ea: -427.82} +- equation: C2H3 + OH <=> C2H2 + H2O # Reaction 170 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 171 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: C2H3 + O2 <=> CH2CHO + O # Reaction 172 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: CH2CHO <=> CH2CO + H # Reaction 174 + rate-constant: {A: 1.32e+34, b: -6.57, Ea: 4.945746e+04} +- equation: CH2CHO <=> CH3 + CO # Reaction 175 + rate-constant: {A: 6.51e+34, b: -6.87, Ea: 4.719407e+04} +- equation: CH2CHO + O <=> CH2O + HCO # Reaction 176 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: CH2CHO + O2 => OH + CO + CH2O # Reaction 177 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: CH2CHO + O2 => OH + 2 HCO # Reaction 178 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: CH2CHO + H <=> CH3 + HCO # Reaction 179 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + H <=> CH2CO + H2 # Reaction 180 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + OH <=> H2O + CH2CO # Reaction 181 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + OH <=> HCO + CH2OH # Reaction 182 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HCO <=> CH3CHO # Reaction 183 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHO + O <=> CH2CHO + OH # Reaction 184 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: CH3CHO + H <=> CH2CHO + H2 # Reaction 185 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: CH3CHO + H => CH3 + CO + H2 # Reaction 186 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: CH3CHO + O => CH3 + CO + OH # Reaction 187 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: CH3CHO + O2 => CH3 + CO + HO2 # Reaction 188 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.914914e+04} +- equation: CH3CHO + OH => CH3 + CO + H2O # Reaction 189 + rate-constant: {A: 2.34e+10, b: 0.73, Ea: -1113.77} +- equation: CH3CHO + HO2 => CH3 + CO + H2O2 # Reaction 190 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1924e+04} +- equation: CH3CHO + CH3 => CH3 + CO + CH4 # Reaction 191 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.17} +- equation: C2H4 (+M) <=> H2C2 + H2 (+M) # Reaction 192 + type: falloff + low-P-rate-constant: {A: 7.0e+50, b: -9.31, Ea: 9.989962e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.880019e+04} + Troe: {A: 0.735, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 193 + type: falloff + low-P-rate-constant: {A: 2.03e+39, b: -6.64, Ea: 5769.6} + high-P-rate-constant: {A: 1.37e+09, b: 1.46, Ea: 1355.16} + Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 194 + rate-constant: {A: 1.27e+05, b: 2.75, Ea: 1.164914e+04} +- equation: C2H4 + O <=> CH2CHO + H # Reaction 195 + rate-constant: {A: 7.66e+09, b: 0.88, Ea: 1140.06} +- equation: C2H4 + O <=> TXCH2 + CH2O # Reaction 196 + rate-constant: {A: 7.15e+04, b: 2.47, Ea: 929.73} +- equation: C2H4 + O <=> CH3 + HCO # Reaction 197 + rate-constant: {A: 3.89e+08, b: 1.36, Ea: 886.71} +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 198 + rate-constant: {A: 0.131, b: 4.2, Ea: -860.42} +- equation: C2H4 + OH <=> C2H5O # Reaction 199 + rate-constant: {A: 3.75e+36, b: -7.8, Ea: 7060.23} +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 200 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9199.33} +- equation: C2H4 + CH3 (+M) <=> NXC3H7 (+M) # Reaction 201 + type: falloff + low-P-rate-constant: {A: 3.0e+63, b: -14.6, Ea: 1.816922e+04} + high-P-rate-constant: {A: 2.55e+06, b: 1.6, Ea: 5700.29} + Troe: {A: 0.1894, T3: 277.0, T1: 8748.0, T2: 7891.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 202 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6684.99} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1579.83} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 203 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H5 + CH3 <=> C2H4 + CH4 # Reaction 204 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: 2920.65} +- equation: C2H5 + O <=> C2H5O # Reaction 205 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: C2H5O <=> CH3 + CH2O # Reaction 206 + rate-constant: {A: 1.32e+20, b: -2.02, Ea: 2.075048e+04} +- equation: C2H5O <=> CH3CHO + H # Reaction 207 + rate-constant: {A: 5.45e+15, b: -0.69, Ea: 2.222992e+04} +- equation: C2H5O + O2 <=> CH3CHO + HO2 # Reaction 208 + rate-constant: {A: 2.29e+10, b: 0.0, Ea: 874.76} +- equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 209 + rate-constant: {A: 1.92e+07, b: 1.02, Ea: -2033.94} +- equation: C3H8 (+M) <=> C2H5 + CH3 (+M) # Reaction 210 + type: falloff + low-P-rate-constant: {A: 5.64e+74, b: -15.74, Ea: 9.871893e+04} + high-P-rate-constant: {A: 1.29e+37, b: -5.84, Ea: 9.738767e+04} + Troe: {A: 0.31, T3: 50.0, T1: 3000.0, T2: 9000.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H6 (+M) <=> 2 CH3 (+M) # Reaction 211 + type: falloff + low-P-rate-constant: {A: 3.72e+65, b: -13.14, Ea: 1.0157983e+05} + high-P-rate-constant: {A: 1.88e+50, b: -9.72, Ea: 1.0734226e+05} + Troe: {A: 0.39, T3: 100.0, T1: 1900.0, T2: 6000.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 212 + rate-constant: {A: 1.7e+05, b: 2.7, Ea: 5740.92} +- equation: C2H6 + O <=> C2H5 + OH # Reaction 213 + rate-constant: {A: 31.7, b: 3.8, Ea: 3130.98} +- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 214 + rate-constant: {A: 1.61e+06, b: 2.22, Ea: 740.92} +- equation: C2H6 + SXCH2 <=> C2H5 + CH3 # Reaction 215 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -549.71} +- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 216 + rate-constant: {A: 8.43e+14, b: 0.0, Ea: 2.225621e+04} +- equation: NXC3H7 + O <=> C2H5 + CH2O # Reaction 217 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: NXC3H7 + H (+M) <=> C3H8 (+M) # Reaction 218 + type: falloff + low-P-rate-constant: {A: 4.42e+61, b: -13.55, Ea: 1.135755e+04} + high-P-rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.315, T3: 369.0, T1: 3285.0, T2: 6667.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: NXC3H7 + OH <=> C3H6 + H2O # Reaction 219 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: NXC3H7 + CH3 <=> C3H6 + CH4 # Reaction 220 + rate-constant: {A: 3.31e+12, b: 0.0, Ea: -769.6} +- equation: C3H6 + H (+M) <=> NXC3H7 (+M) # Reaction 221 + type: falloff + low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.48} + high-P-rate-constant: {A: 3.06e+14, b: -0.37, Ea: 4032.03} + Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.8097e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: NXC3H7 + O2 <=> C3H6 + HO2 # Reaction 222 + rate-constant: {A: 3.7e+16, b: -1.63, Ea: 3417.78} +- equation: C3H8 + H <=> NXC3H7 + H2 # Reaction 223 + rate-constant: {A: 0.058, b: 4.71, Ea: 6211.76} +- equation: C3H8 + O <=> NXC3H7 + OH # Reaction 224 + rate-constant: {A: 2.35, b: 4.09, Ea: 2545.41} +- equation: C3H8 + OH <=> NXC3H7 + H2O # Reaction 225 + rate-constant: {A: 5.36e+06, b: 2.01, Ea: 365.68} +- equation: C3H8 + CH3 <=> NXC3H7 + CH4 # Reaction 226 + rate-constant: {A: 0.903, b: 3.65, Ea: 7153.44} +- equation: C3H8 + HO2 <=> NXC3H7 + H2O2 # Reaction 227 + rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391013e+04} +- equation: C2H2 + M <=> H2C2 + M # Reaction 228 + type: three-body + rate-constant: {A: 2.45e+15, b: -0.64, Ea: 4.969885e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: H2C2 + O2 <=> TXCH2 + CO2 # Reaction 229 + rate-constant: {A: 3.3e+12, b: 0.0, Ea: 0.0} +- equation: H2C2 + O2 <=> 2 HCO # Reaction 230 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + SXCH2 <=> C3H3 + H # Reaction 231 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + H <=> C2H2 + CH3 # Reaction 232 + rate-constant: {A: 3.46e+12, b: 0.44, Ea: 5463.67} +- equation: AXC3H4 + H <=> C2H2 + CH3 # Reaction 233 + rate-constant: {A: 8.95e+13, b: -0.02, Ea: 1.125e+04} +- equation: C2H2 + CH3 <=> SXC3H5 # Reaction 234 + rate-constant: {A: 7.45e+43, b: -10.13, Ea: 1.852294e+04} +- equation: C2H2 + C2H <=> NXC4H3 # Reaction 235 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + HCCO <=> C3H3 + CO # Reaction 236 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2999.52} +- equation: C2H3 + H2O2 <=> C2H4 + HO2 # Reaction 237 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: C2H3 + HCO <=> C2H4 + CO # Reaction 238 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + HCO <=> C2H3CHO # Reaction 239 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 240 + rate-constant: {A: 9.03e+12, b: 0.0, Ea: -764.82} +- equation: C3H6 <=> C2H3 + CH3 # Reaction 241 + rate-constant: {A: 4.04e+42, b: -7.67, Ea: 1.1183078e+05} +- equation: C2H3 + CH3 <=> AXC3H5 + H # Reaction 242 + rate-constant: {A: 1.93e+18, b: -1.25, Ea: 7669.69} +- equation: AXC3H5 + H <=> C3H6 # Reaction 243 + rate-constant: {A: 5.93e+54, b: -11.76, Ea: 2.354924e+04} +- equation: C2H + CH3 <=> C3H3 + H # Reaction 244 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: C2O + H <=> CH + CO # Reaction 245 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + O <=> 2 CO # Reaction 246 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + OH <=> H + 2 CO # Reaction 247 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + O2 <=> O + 2 CO # Reaction 248 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + CH3 <=> C2H4 + CO # Reaction 249 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + OH <=> C2O + H2O # Reaction 250 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + OH <=> 2 HCO # Reaction 251 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CO + OH <=> CH2OH + CO # Reaction 252 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + TXCH2 <=> C2H4 + CO # Reaction 253 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + TXCH2 <=> HCCO + CH3 # Reaction 254 + rate-constant: {A: 3.6e+13, b: 0.0, Ea: 1.099904e+04} +- equation: CH2CO + CH3 <=> C2H5 + CO # Reaction 255 + rate-constant: {A: 9.0e+10, b: 0.0, Ea: 0.0} +- equation: CH2CO + CH3 <=> HCCO + CH4 # Reaction 256 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 1.299952e+04} +- equation: CH2CHO + CH3 <=> C2H5 + HCO # Reaction 257 + rate-constant: {A: 4.9e+14, b: -0.5, Ea: 0.0} +- equation: C2H4 + C2H <=> C4H4 + H # Reaction 258 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 259 + rate-constant: {A: 4.22e+13, b: 0.0, Ea: 6.210086e+04} +- equation: C2H4 + O2 => CH3 + CO2 + H # Reaction 260 + rate-constant: {A: 4.9e+12, b: 0.42, Ea: 7.580067e+04} +- equation: C2H5 + HCO <=> C2H6 + CO # Reaction 261 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H6 + O2 # Reaction 262 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 263 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H5O + OH # Reaction 264 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} +- equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 265 + rate-constant: {A: 261.0, b: 3.37, Ea: 1.5913e+04} +- equation: C3H2 + O <=> C3H2O # Reaction 266 + rate-constant: {A: 1.36e+14, b: 0.0, Ea: 0.0} +- equation: C3H2 + OH <=> C2H2 + HCO # Reaction 267 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + O2 <=> HCCO + CO + H # Reaction 268 + rate-constant: {A: 1.25e+11, b: 0.0, Ea: 999.04} +- equation: C3H2 + CH <=> C4H2 + H # Reaction 269 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + TXCH2 <=> NXC4H3 + H # Reaction 270 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + CH3 <=> C4H4 + H # Reaction 271 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H2 + HCCO <=> NXC4H3 + CO # Reaction 272 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + HCO <=> C3H2O # Reaction 273 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2O + H <=> C2H2 + HCO # Reaction 274 + rate-constant: {A: 3.46e+12, b: 0.44, Ea: 5463.67} +- equation: C3H2O + H => C2H + CO + H2 # Reaction 275 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: C3H2O + O => C2H + CO + OH # Reaction 276 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: C3H2O + O2 => C2H + CO + HO2 # Reaction 277 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.914914e+04} +- equation: C3H2O + OH => C2H + CO + H2O # Reaction 278 + rate-constant: {A: 2.34e+10, b: 0.73, Ea: -1113.77} +- equation: C3H2O + HO2 => C2H + CO + H2O2 # Reaction 279 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1924e+04} +- equation: C3H2O + CH3 => C2H + CO + CH4 # Reaction 280 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.17} +- equation: C3H2 + H (+M) <=> C3H3 (+M) # Reaction 281 + type: falloff + low-P-rate-constant: {A: 2.8e+30, b: -3.86, Ea: 3319.79} + high-P-rate-constant: {A: 1.02e+13, b: 0.27, Ea: 279.64} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C3H3 + H <=> C3H2 + H2 # Reaction 282 + rate-constant: {A: 1.1e+10, b: 1.13, Ea: 1.392925e+04} +- equation: C3H3 + H <=> PXC3H4 # Reaction 283 + rate-constant: {A: 7.94e+29, b: -5.06, Ea: 4861.38} +- equation: C3H3 + H <=> AXC3H4 # Reaction 284 + rate-constant: {A: 3.16e+29, b: -5.0, Ea: 4710.8} +- equation: C3H3 + OH <=> C2H3CHO # Reaction 285 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: C3H3 + OH <=> C2H4 + CO # Reaction 286 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: C3H3 + OH <=> C3H2 + H2O # Reaction 287 + rate-constant: {A: 1.13e+05, b: 2.28, Ea: 2466.54} +- equation: C3H3 + OH <=> CH2O + C2H2 # Reaction 288 + rate-constant: {A: 1.88e+36, b: -7.8, Ea: 7060.23} +- equation: C3H3 + O <=> C3H2O + H # Reaction 289 + rate-constant: {A: 1.38e+14, b: 0.0, Ea: 0.0} +- equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 290 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.96} +- equation: C3H3 + HO2 <=> OH + CO + C2H3 # Reaction 291 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> AXC3H4 + O2 # Reaction 292 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> PXC3H4 + O2 # Reaction 293 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + O2 <=> CH3 + HCO + CO # Reaction 294 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 4.192878e+04} +- equation: C3H3 + HCO <=> AXC3H4 + CO # Reaction 295 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + HCO <=> PXC3H4 + CO # Reaction 296 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + CH <=> IXC4H3 + H # Reaction 297 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + TXCH2 <=> C4H4 + H # Reaction 298 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H4 <=> PXC3H4 # Reaction 299 + rate-constant: {A: 7.76e+39, b: -7.8, Ea: 7.844646e+04} +- equation: AXC3H4 + H <=> PXC3H4 + H # Reaction 300 + rate-constant: {A: 2.47e+15, b: -0.33, Ea: 6436.42} +- equation: AXC3H4 + H <=> AXC3H5 # Reaction 301 + rate-constant: {A: 2.01e+49, b: -10.77, Ea: 1.962237e+04} +- equation: AXC3H4 + H <=> TXC3H5 # Reaction 302 + rate-constant: {A: 6.7e+42, b: -12.46, Ea: 1.635994e+04} +- equation: PXC3H4 + H <=> TXC3H5 # Reaction 303 + rate-constant: {A: 8.83e+52, b: -12.36, Ea: 1.644598e+04} +- equation: PXC3H4 + H <=> SXC3H5 # Reaction 304 + rate-constant: {A: 1.53e+49, b: -11.97, Ea: 1.414436e+04} +- equation: PXC3H4 + H <=> C3H3 + H2 # Reaction 305 + rate-constant: {A: 8.5e+04, b: 2.7, Ea: 5740.92} +- equation: PXC3H4 + O <=> C3H3 + OH # Reaction 306 + rate-constant: {A: 4.49e+07, b: 1.92, Ea: 5690.73} +- equation: PXC3H4 + OH <=> C3H3 + H2O # Reaction 307 + rate-constant: {A: 8.05e+05, b: 2.22, Ea: 740.92} +- equation: PXC3H4 + CH3 <=> C3H3 + CH4 # Reaction 308 + rate-constant: {A: 4.22e+14, b: 0.0, Ea: 2.225621e+04} +- equation: PXC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 309 + rate-constant: {A: 130.0, b: 3.37, Ea: 1.5913e+04} +- equation: AXC3H4 + H <=> C3H3 + H2 # Reaction 310 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.223948e+04} +- equation: AXC3H4 + OH <=> C3H3 + H2O # Reaction 311 + rate-constant: {A: 0.131, b: 4.2, Ea: -860.42} +- equation: AXC3H4 + CH3 <=> C3H3 + CH4 # Reaction 312 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9199.33} +- equation: AXC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 313 + rate-constant: {A: 9.76e+10, b: 0.12, Ea: 2.336998e+04} +- equation: AXC3H4 + O <=> CH2CO + TXCH2 # Reaction 314 + rate-constant: {A: 9.63e+06, b: 2.05, Ea: 179.25} +- equation: PXC3H4 + O <=> HCCO + CH3 # Reaction 315 + rate-constant: {A: 4.05e+06, b: 2.0, Ea: 1900.1} +- equation: PXC3H4 + O <=> C2H4 + CO # Reaction 316 + rate-constant: {A: 6.25e+06, b: 2.0, Ea: 1900.1} +- equation: AXC3H4 + C2H <=> C2H2 + C3H3 # Reaction 317 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + C2H <=> C2H2 + C3H3 # Reaction 318 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + OH <=> HCCOH + CH3 # Reaction 319 + rate-constant: {A: 2.41e+06, b: 2.0, Ea: 1.271272e+04} +- equation: PXC3H4 + OH <=> CH2CO + CH3 # Reaction 320 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: PXC3H4 + OH <=> C2H5 + CO # Reaction 321 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: C2H3CHO + H => C2H3 + CO + H2 # Reaction 322 + rate-constant: {A: 4.09e+09, b: 1.16, Ea: 2404.4} +- equation: C2H3CHO + O => C2H3 + CO + OH # Reaction 323 + rate-constant: {A: 5.84e+12, b: 0.0, Ea: 1809.27} +- equation: C2H3CHO + OH => C2H3 + CO + H2O # Reaction 324 + rate-constant: {A: 2.89e+08, b: 1.35, Ea: -1572.66} +- equation: C2H3CHO + HO2 => C2H3 + CO + H2O2 # Reaction 325 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020315e+04} +- equation: C2H3CHO + CH3 => C2H3 + CO + CH4 # Reaction 326 + rate-constant: {A: 3.49e-08, b: 6.21, Ea: 1630.02} +- equation: AXC3H5 <=> TXC3H5 # Reaction 327 + rate-constant: {A: 7.06e+56, b: -14.08, Ea: 7.586759e+04} +- equation: AXC3H5 <=> SXC3H5 # Reaction 328 + rate-constant: {A: 5.0e+51, b: -13.02, Ea: 7.330067e+04} +- equation: TXC3H5 <=> SXC3H5 # Reaction 329 + rate-constant: {A: 1.5e+48, b: -12.71, Ea: 5.390057e+04} +- equation: AXC3H5 + H <=> AXC3H4 + H2 # Reaction 330 + rate-constant: {A: 9560.0, b: 2.8, Ea: 3291.11} +- equation: AXC3H5 + OH <=> AXC3H4 + H2O # Reaction 331 + rate-constant: {A: 6.03e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + CH3 <=> AXC3H4 + CH4 # Reaction 332 + rate-constant: {A: 4.86e+11, b: -0.32, Ea: -131.45} +- equation: AXC3H5 + C2H3 <=> AXC3H4 + C2H4 # Reaction 333 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + C2H5 <=> AXC3H4 + C2H6 # Reaction 334 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: -131.45} +- equation: 2 AXC3H5 <=> AXC3H4 + C3H6 # Reaction 335 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + O2 <=> AXC3H4 + HO2 # Reaction 336 + rate-constant: {A: 2.06e+04, b: 2.19, Ea: 1.759082e+04} +- equation: AXC3H5 + O2 <=> C2H3CHO + OH # Reaction 337 + rate-constant: {A: 3.36e+05, b: 1.81, Ea: 1.918977e+04} +- equation: AXC3H5 + O2 => C2H2 + CH2O + OH # Reaction 338 + rate-constant: {A: 9.71e+20, b: -2.7, Ea: 2.498088e+04} +- equation: AXC3H5 + O2 <=> CH2CHO + CH2O # Reaction 339 + rate-constant: {A: 3.08e+09, b: 0.37, Ea: 1.690966e+04} +- equation: AXC3H5 + O <=> C3H5O # Reaction 340 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: AXC3H5 + OH <=> C2H3CHO + H2 # Reaction 341 + rate-constant: {A: 4.2e+32, b: -5.16, Ea: 3.012667e+04} +- equation: AXC3H5 + HCO <=> C3H6 + CO # Reaction 342 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + HO2 <=> C3H6 + O2 # Reaction 343 + rate-constant: {A: 2.66e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + HO2 <=> C3H5O + OH # Reaction 344 + rate-constant: {A: 1.06e+16, b: -0.94, Ea: 2523.9} +- equation: AXC3H5 + CH3O2 <=> C3H5O + CH3O # Reaction 345 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -999.04} +- equation: TXC3H5 + H <=> PXC3H4 + H2 # Reaction 346 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + O <=> CH3 + CH2CO # Reaction 347 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + OH => CH3 + CH2CO + H # Reaction 348 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + HO2 <=> CH3 + CH2CO + OH # Reaction 349 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + HCO <=> C3H6 + CO # Reaction 350 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + CH3 <=> PXC3H4 + CH4 # Reaction 351 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + H <=> PXC3H4 + H2 # Reaction 352 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + O <=> C2H4 + HCO # Reaction 353 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + OH => C2H4 + HCO + H # Reaction 354 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + HO2 <=> C2H4 + HCO + OH # Reaction 355 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + HCO <=> C3H6 + CO # Reaction 356 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + CH3 <=> PXC3H4 + CH4 # Reaction 357 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + O2 <=> PXC3H4 + HO2 # Reaction 358 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: SXC3H5 + O2 <=> PXC3H4 + HO2 # Reaction 359 + rate-constant: {A: 6.7e+05, b: 1.61, Ea: -384.8} +- equation: TXC3H5 + O2 => CH2CO + CH3 + O # Reaction 360 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: SXC3H5 + O2 => C2H3CHO + H + O # Reaction 361 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: TXC3H5 + O2 => CH3 + CO + CH2O # Reaction 362 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: SXC3H5 + O2 <=> CH3CHO + HCO # Reaction 363 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: TXC3H5 + O2 <=> AXC3H4 + HO2 # Reaction 364 + rate-constant: {A: 1.92e+07, b: 1.02, Ea: -2033.94} +- equation: C3H5O + O2 => C2H3CHO + HO2 # Reaction 365 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 5999.04} +- equation: C3H5O <=> C2H3CHO + H # Reaction 366 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.909895e+04} +- equation: C3H5O => C2H3 + CH2O # Reaction 367 + rate-constant: {A: 2.03e+12, b: 0.09, Ea: 2.356119e+04} +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 368 + rate-constant: {A: 8.0e+21, b: -2.39, Ea: 1.118069e+04} +- equation: C3H6 + O <=> CH2CHO + CH3 # Reaction 369 + rate-constant: {A: 1.2e+08, b: 1.6, Ea: 327.44} +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 370 + rate-constant: {A: 3.5e+07, b: 1.6, Ea: -972.75} +- equation: C3H6 + H <=> AXC3H5 + H2 # Reaction 371 + rate-constant: {A: 6.6e+05, b: 2.54, Ea: 6756.69} +- equation: C3H6 + O <=> AXC3H5 + OH # Reaction 372 + rate-constant: {A: 9.65e+04, b: 2.68, Ea: 3716.54} +- equation: C3H6 + OH <=> AXC3H5 + H2O # Reaction 373 + rate-constant: {A: 2.0e+08, b: 1.46, Ea: 537.76} +- equation: C3H6 + HO2 <=> AXC3H5 + H2O2 # Reaction 374 + rate-constant: {A: 9600.0, b: 2.6, Ea: 1.391013e+04} +- equation: C3H6 + CH3 <=> AXC3H5 + CH4 # Reaction 375 + rate-constant: {A: 0.452, b: 3.65, Ea: 7153.44} +- equation: C3H6 + H <=> TXC3H5 + H2 # Reaction 376 + rate-constant: {A: 4.0e+05, b: 2.5, Ea: 9789.67} +- equation: C3H6 + O <=> TXC3H5 + OH # Reaction 377 + rate-constant: {A: 6.0e+10, b: 0.7, Ea: 7629.06} +- equation: C3H6 + OH <=> TXC3H5 + H2O # Reaction 378 + rate-constant: {A: 1.1e+06, b: 2.0, Ea: 1450.76} +- equation: C3H6 + CH3 <=> TXC3H5 + CH4 # Reaction 379 + rate-constant: {A: 0.84, b: 3.5, Ea: 1.166109e+04} +- equation: C3H6 + H <=> SXC3H5 + H2 # Reaction 380 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.223948e+04} +- equation: C3H6 + O <=> SXC3H5 + OH # Reaction 381 + rate-constant: {A: 1.21e+11, b: 0.7, Ea: 8960.33} +- equation: C3H6 + OH <=> SXC3H5 + H2O # Reaction 382 + rate-constant: {A: 0.0655, b: 4.2, Ea: -860.42} +- equation: C3H6 + CH3 <=> SXC3H5 + CH4 # Reaction 383 + rate-constant: {A: 1.14e+05, b: 2.0, Ea: 9199.33} +- equation: C4H + O2 <=> C2H + 2 CO # Reaction 384 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.26} +- equation: C4H + H <=> C4H2 # Reaction 385 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H2 + H <=> C4H + H2 # Reaction 386 + rate-constant: {A: 3.2e+09, b: 1.8, Ea: 3.010755e+04} +- equation: C4H2 + H2 <=> C4H4 # Reaction 387 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 5.390057e+04} +- equation: 2 C4H2 => C8H2 + 2 H # Reaction 388 + rate-constant: {A: 1.51e+14, b: 0.0, Ea: 5.599904e+04} +- equation: 2 C4H2 <=> C8H2 + H2 # Reaction 389 + rate-constant: {A: 1.51e+13, b: 0.0, Ea: 4.270076e+04} +- equation: C4H2 + O2 <=> 2 HCCO # Reaction 390 + rate-constant: {A: 9.56e+12, b: 0.0, Ea: 3.109943e+04} +- equation: C4H2 + O <=> C3H2 + CO # Reaction 391 + rate-constant: {A: 2.06e+07, b: 2.0, Ea: 1900.1} +- equation: C4H2 + H (+M) <=> IXC4H3 (+M) # Reaction 392 + type: falloff + low-P-rate-constant: {A: 2.3e+45, b: -8.1, Ea: 2507.17} + high-P-rate-constant: {A: 4.31e+10, b: 1.16, Ea: 1751.91} + Troe: {A: 0.0748, T3: 1.0, T1: -4216.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C4H2 + H <=> NXC4H3 # Reaction 393 + rate-constant: {A: 1.37e+39, b: -7.87, Ea: 1.544216e+04} + note: FCCHECK/ 0.0748 -4216 0 1 0 1 +- equation: C4H2 + OH <=> C4H + H2O # Reaction 394 + rate-constant: {A: 9.15e+09, b: 1.03, Ea: 2.174713e+04} +- equation: C4H2 + OH <=> C3H3 + CO # Reaction 395 + rate-constant: {A: 3.3e+12, b: -0.25, Ea: 2375.72} +- equation: NXC4H3 <=> IXC4H3 # Reaction 396 + rate-constant: {A: 4.1e+43, b: -9.5, Ea: 5.299952e+04} +- equation: NXC4H3 + H <=> IXC4H3 + H # Reaction 397 + rate-constant: {A: 2.5e+20, b: -1.67, Ea: 1.080067e+04} +- equation: NXC4H3 + H <=> C4H4 # Reaction 398 + rate-constant: {A: 2.0e+47, b: -10.26, Ea: 1.306883e+04} +- equation: IXC4H3 + H <=> C4H4 # Reaction 399 + rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.211998e+04} +- equation: NXC4H3 + H <=> 2 C2H2 # Reaction 400 + rate-constant: {A: 6.3e+25, b: -3.34, Ea: 1.000956e+04} +- equation: IXC4H3 + H <=> 2 C2H2 # Reaction 401 + rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.077916e+04} +- equation: NXC4H3 + H <=> C4H2 + H2 # Reaction 402 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + H <=> C4H2 + H2 # Reaction 403 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: NXC4H3 + OH <=> C4H2 + H2O # Reaction 404 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + OH <=> C4H2 + H2O # Reaction 405 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H3 + O2 <=> C4H2 + HO2 # Reaction 406 + rate-constant: {A: 6.7e+05, b: 1.61, Ea: -384.8} +- equation: IXC4H3 + O2 <=> C4H2 + HO2 # Reaction 407 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: IXC4H3 + O <=> CH2CO + C2H # Reaction 408 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + O2 <=> HCCO + CH2CO # Reaction 409 + rate-constant: {A: 1.63e+11, b: 0.0, Ea: -1799.71} +- equation: IXC4H3 + O2 <=> HCO + C2H2 + CO # Reaction 410 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.96} +- equation: C4H4 + H <=> NXC4H3 + H2 # Reaction 411 + rate-constant: {A: 1.27e+05, b: 2.75, Ea: 1.164914e+04} +- equation: C4H4 + H <=> IXC4H3 + H2 # Reaction 412 + rate-constant: {A: 6.35e+04, b: 2.75, Ea: 1.164914e+04} +- equation: C4H4 + OH <=> NXC4H3 + H2O # Reaction 413 + rate-constant: {A: 0.0655, b: 4.2, Ea: -860.42} +- equation: C4H4 + OH <=> IXC4H3 + H2O # Reaction 414 + rate-constant: {A: 0.0328, b: 4.2, Ea: -860.42} +- equation: C4H4 + CH3 <=> NXC4H3 + CH4 # Reaction 415 + rate-constant: {A: 1.14e+05, b: 2.0, Ea: 9199.33} +- equation: C4H4 + CH3 <=> IXC4H3 + CH4 # Reaction 416 + rate-constant: {A: 5.68e+04, b: 2.0, Ea: 9199.33} +- equation: C4H4 + O <=> AXC3H4 + CO # Reaction 417 + rate-constant: {A: 6.25e+06, b: 2.0, Ea: 1900.1} +- equation: C4H4 + O <=> C3H2 + CH2O # Reaction 418 + rate-constant: {A: 3.58e+04, b: 2.47, Ea: 929.73} +- equation: C4H4 + O <=> C3H3 + HCO # Reaction 419 + rate-constant: {A: 1.95e+08, b: 1.36, Ea: 886.71} +- equation: C4H2 + C2H <=> C6H2 + H # Reaction 420 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + C4H <=> C6H2 + H # Reaction 421 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C6H2 + C2H <=> C8H2 + H # Reaction 422 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C4H2 + C4H <=> C8H2 + H # Reaction 423 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: H2C2 + C2H4 <=> C4H6 # Reaction 424 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: H2C2 + C2H2 <=> C4H4 # Reaction 425 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} +- equation: C2H3 + C2H2 <=> NXC4H5 # Reaction 426 + rate-constant: {A: 1.32e+12, b: 0.16, Ea: 8312.62} +- equation: 2 C2H3 <=> C4H6 # Reaction 427 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} +- equation: 2 C2H3 <=> IXC4H5 + H # Reaction 428 + rate-constant: {A: 1.2e+22, b: -2.44, Ea: 1.36544e+04} +- equation: 2 C2H3 <=> NXC4H5 + H # Reaction 429 + rate-constant: {A: 2.4e+20, b: -2.04, Ea: 1.536329e+04} +- equation: 2 C2H3 <=> C2H2 + C2H4 # Reaction 430 + rate-constant: {A: 9.6e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + CH3 (+M) <=> C4H6 (+M) # Reaction 431 + type: falloff + low-P-rate-constant: {A: 2.6e+57, b: -11.94, Ea: 9772.94} + high-P-rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 9769.8} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C3H6 + C2H3 <=> C4H6 + CH3 # Reaction 432 + rate-constant: {A: 7.23e+11, b: 0.0, Ea: 5000.0} +- equation: C4H6 <=> IXC4H5 + H # Reaction 433 + rate-constant: {A: 5.7e+36, b: -6.27, Ea: 1.1235421e+05} +- equation: C4H6 <=> NXC4H5 + H # Reaction 434 + rate-constant: {A: 5.3e+44, b: -8.62, Ea: 1.2360899e+05} +- equation: C4H6 <=> C4H4 + H2 # Reaction 435 + rate-constant: {A: 2.5e+15, b: 0.0, Ea: 9.469885e+04} +- equation: PXC3H4 + CH3 <=> C4H6 + H # Reaction 436 + rate-constant: {A: 8.94e+07, b: 1.14, Ea: 1.23805e+04} +- equation: AXC3H4 + CH3 <=> C4H6 + H # Reaction 437 + rate-constant: {A: 2.83e+08, b: 1.06, Ea: 1.116157e+04} +- equation: C4H6 + H <=> NXC4H5 + H2 # Reaction 438 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.223948e+04} +- equation: C4H6 + H <=> IXC4H5 + H2 # Reaction 439 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 9239.96} +- equation: NXC4H5 + OH <=> C4H6 + O # Reaction 440 + rate-constant: {A: 2.2e+11, b: 0.0, Ea: 0.0} +- equation: C4H6 + O <=> IXC4H5 + OH # Reaction 441 + rate-constant: {A: 7.5e+06, b: 1.9, Ea: 3740.44} +- equation: C4H6 + OH <=> NXC4H5 + H2O # Reaction 442 + rate-constant: {A: 6.2e+06, b: 2.0, Ea: 3429.73} +- equation: C4H6 + OH <=> IXC4H5 + H2O # Reaction 443 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.21} +- equation: C4H6 + CH3 <=> NXC4H5 + CH4 # Reaction 444 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 2.283461e+04} +- equation: C4H6 + CH3 <=> IXC4H5 + CH4 # Reaction 445 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.979924e+04} +- equation: C4H6 + C2H3 <=> NXC4H5 + C2H4 # Reaction 446 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.283461e+04} +- equation: C4H6 + C2H3 <=> IXC4H5 + C2H4 # Reaction 447 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 1.979924e+04} +- equation: C4H6 + O => AXC3H5 + CO + H # Reaction 448 + rate-constant: {A: 7.66e+09, b: 0.88, Ea: 1140.06} +- equation: C4H6 + O <=> PXC3H4 + CH2O # Reaction 449 + rate-constant: {A: 7.15e+04, b: 2.47, Ea: 929.73} +- equation: C4H6 + O <=> AXC3H5 + HCO # Reaction 450 + rate-constant: {A: 3.89e+08, b: 1.36, Ea: 886.71} +- equation: C4H6 + OH <=> AXC3H5 + CH2O # Reaction 451 + rate-constant: {A: 3.75e+36, b: -7.8, Ea: 7060.23} +- equation: C4H4 + H <=> NXC4H5 # Reaction 452 + rate-constant: {A: 1.3e+51, b: -11.92, Ea: 1.650096e+04} +- equation: C4H4 + H <=> IXC4H5 # Reaction 453 + rate-constant: {A: 4.9e+51, b: -11.92, Ea: 1.770076e+04} +- equation: NXC4H5 <=> IXC4H5 # Reaction 454 + rate-constant: {A: 1.5e+67, b: -16.89, Ea: 5.910612e+04} +- equation: NXC4H5 + H <=> IXC4H5 + H # Reaction 455 + rate-constant: {A: 3.1e+26, b: -3.35, Ea: 1.742352e+04} +- equation: NXC4H5 + H <=> C4H4 + H2 # Reaction 456 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + OH <=> C4H4 + H2O # Reaction 457 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + HCO <=> C4H6 + CO # Reaction 458 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + H2O2 <=> C4H6 + HO2 # Reaction 459 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: NXC4H5 + HO2 <=> C4H6 + O2 # Reaction 460 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + O <=> AXC3H5 + CO # Reaction 461 + rate-constant: {A: 1.03e+13, b: 0.21, Ea: -427.82} +- equation: NXC4H5 + O2 <=> C4H4 + HO2 # Reaction 462 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: NXC4H5 + O2 => AXC3H5 + CO + O # Reaction 463 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: NXC4H5 + O2 <=> HCO + C2H3CHO # Reaction 464 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: IXC4H5 + H <=> C4H4 + H2 # Reaction 465 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + H <=> C3H3 + CH3 # Reaction 466 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.48} +- equation: IXC4H5 + OH <=> C4H4 + H2O # Reaction 467 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + HCO <=> C4H6 + CO # Reaction 468 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + HO2 <=> C4H6 + O2 # Reaction 469 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + H2O2 <=> C4H6 + HO2 # Reaction 470 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: IXC4H5 + O2 <=> CH2CO + CH2CHO # Reaction 471 + rate-constant: {A: 2.16e+10, b: 0.0, Ea: 2500.0} +- equation: IXC4H5 + O <=> C3H3 + CH2O # Reaction 472 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: NXC4H5 + C2H3 <=> A1XC6H6 + H2 # Reaction 473 + rate-constant: {A: 1.84e-13, b: 7.07, Ea: -3611.38} +- equation: OCHO + HO2 => HOCHO + O2 # Reaction 474 + rate-constant: {A: 3.5e+10, b: 0.0, Ea: -3275.1} +- equation: OCHO + M => H + CO2 + M # Reaction 475 + type: three-body + rate-constant: {A: 2.443e+15, b: -0.5, Ea: 2.65e+04} +- equation: CH2O + OCHO => HCO + HOCHO # Reaction 476 + rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.35999e+04} +- equation: OCHO + H2O2 => HOCHO + HO2 # Reaction 477 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: HOCHO + HO2 => H2O2 + CO + OH # Reaction 478 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: HOCHO + OH => H2O + CO2 + H # Reaction 479 + rate-constant: {A: 2.62e+06, b: 2.06, Ea: 916.11} +- equation: HOCHO <=> HCO + OH # Reaction 480 + rate-constant: {A: 4.593e+18, b: -0.46, Ea: 1.0829995e+05} +- equation: HOCHO + M => CO2 + H2 + M # Reaction 481 + duplicate: true + type: three-body + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 5.7e+04} +- equation: HOCHO + H => H2 + CO + OH # Reaction 482 + rate-constant: {A: 6.03e+13, b: -0.35, Ea: 2988.05} +- equation: HOCHO + H => H2 + CO2 + H # Reaction 483 + duplicate: true + rate-constant: {A: 4.24e+06, b: 2.1, Ea: 4868.07} +- equation: HOCHO + CH3 => CH4 + CO + OH # Reaction 484 + rate-constant: {A: 3.9e-07, b: 5.8, Ea: 2200.05} +- equation: HOCHO + OH => H2O + CO + OH # Reaction 485 + rate-constant: {A: 1.85e+07, b: 1.51, Ea: -962.0} +- equation: HOCH2O <=> HOCHO + H # Reaction 486 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.49001e+04} +- equation: HOCH2O <=> CH2O + OH # Reaction 487 + rate-constant: {A: 1.643e+14, b: -0.1, Ea: 2.189006e+04} +- equation: CH3O2H <=> CH3O + OH # Reaction 488 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 4.229995e+04} +- equation: O2CHO => HCO + O2 # Reaction 489 + rate-constant: {A: 7.766e+26, b: -3.96, Ea: 4.422992e+04} +- equation: HCO + O2 => O2CHO # Reaction 490 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1099.9} +- equation: CH2O + O2CHO => HCO + HO2CHO # Reaction 491 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: HO2CHO => OCHO + OH # Reaction 492 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.01501e+04} +- equation: C2H2 + O2 => HCCO + OH # Reaction 493 + rate-constant: {A: 2.0e+08, b: 1.5, Ea: 3.00999e+04} +- equation: C2H4 (+M) => C2H2 + H2 (+M) # Reaction 494 + type: falloff + low-P-rate-constant: {A: 1.5e+15, b: 0.0, Ea: 5.544001e+04} + high-P-rate-constant: {A: 1.8e+13, b: 0.0, Ea: 7.6e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C2H5 + O2 => C2H4O2H # Reaction 495 + rate-constant: {A: 2.42e+35, b: -8.03, Ea: 8311.9} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CH3O2 + C2H5 => CH3O + C2H5O # Reaction 496 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: HCCO + O2 => CO2 + HCO # Reaction 497 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: -853.97} +- equation: SXCH2 + CH2CO => C2H4 + CO # Reaction 498 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} +- equation: C2H3O1X2 <=> CH3CO # Reaction 499 + rate-constant: {A: 8.5e+14, b: 0.0, Ea: 1.4e+04} +- equation: C2H3O1X2 <=> CH2CHO # Reaction 500 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.4e+04} +- equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 501 + duplicate: true + type: falloff + low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.252008e+04} + high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.671989e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C2H4OH <=> C2H4 + OH # Reaction 502 + rate-constant: {A: 1.293e+12, b: -0.37, Ea: 2.68499e+04} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CH3CO2 + M => CH3 + CO2 + M # Reaction 503 + type: three-body + rate-constant: {A: 4.4e+15, b: 0.0, Ea: 1.05e+04} +- equation: C2H4O2H <=> C2H4 + HO2 # Reaction 504 + rate-constant: {A: 9.29e+30, b: -6.1, Ea: 1.992997e+04} +- equation: C2H5O2 <=> C2H5 + O2 # Reaction 505 + rate-constant: {A: 4.93e+50, b: -11.5, Ea: 4.225e+04} +- equation: C2H5O2 <=> C2H4 + HO2 # Reaction 506 + rate-constant: {A: 3.37e+55, b: -13.42, Ea: 4.466993e+04} +- equation: C2H5O2 => C2H4O2H # Reaction 507 + rate-constant: {A: 5.64e+47, b: -11.44, Ea: 3.732003e+04} +- equation: CH3CO3 + HO2 => CH3CO3H + O2 # Reaction 508 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: CH2O + CH3CO3 => HCO + CH3CO3H # Reaction 509 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: H2O2 + CH3CO3 => HO2 + CH3CO3H # Reaction 510 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 9935.95} +- equation: CH3CO3 <=> CH3CO + O2 # Reaction 511 + rate-constant: {A: 4.625e+19, b: -1.9, Ea: 3.955999e+04} +- equation: CH3CHO + CH3CO3 => CH3CO + CH3CO3H # Reaction 512 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: CH3CO3H => CH3CO2 + OH # Reaction 513 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.01501e+04} +- equation: HOC2H4O2 <=> C2H4OH + O2 # Reaction 514 + rate-constant: {A: 3.9e+16, b: -1.0, Ea: 3.0e+04} +- equation: HOC2H4O2 => OH + 2 CH2O # Reaction 515 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.89001e+04} +- equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 516 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 4.49001e+04} +- equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 517 + rate-constant: {A: 2.277e-05, b: 5.06, Ea: 1.021453e+04} +- equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 518 + rate-constant: {A: 0.03337, b: 4.12, Ea: 1.623566e+04} +- equation: CH3OH + HCO <=> CH2OH + CH2O # Reaction 519 + rate-constant: {A: 9635.0, b: 2.9, Ea: 1.310994e+04} +- equation: CH3O + CH3OH <=> CH3OH + CH2OH # Reaction 520 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4059.99} +- equation: CH2OH + HCO <=> 2 CH2O # Reaction 521 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 522 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + CH3O <=> CH3OH + CH2O # Reaction 523 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HCO <=> CH3OH + CO # Reaction 524 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 CH2OH <=> CH3OH + CH2O # Reaction 525 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + HCO <=> CH3OH + CO # Reaction 526 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 527 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: 2 CH3O <=> CH3OH + CH2O # Reaction 528 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5OH + O <=> CH3CHOH + OH # Reaction 529 + rate-constant: {A: 1.88e+07, b: 1.85, Ea: 1824.09} +- equation: C2H5OH + O <=> C2H4OH + OH # Reaction 530 + rate-constant: {A: 9.41e+07, b: 1.7, Ea: 5458.89} +- equation: C2H5OH + O <=> C2H5O + OH # Reaction 531 + rate-constant: {A: 1.58e+07, b: 2.0, Ea: 4447.9} +- equation: C2H5OH (+M) <=> CH3 + CH2OH (+M) # Reaction 532 + type: falloff + low-P-rate-constant: {A: 2.88e+85, b: -18.9, Ea: 1.099001e+05} + high-P-rate-constant: {A: 5.94e+23, b: -1.68, Ea: 9.1163e+04} + Troe: {A: 0.5, T3: 200.0, T1: 890.0, T2: 4600.0} + efficiencies: {N2: 1.26, H2: 2.0, H2O: 5.0, CO: 2.0, CO2: 3.0} +- equation: C2H5OH (+M) <=> C2H4 + H2O (+M) # Reaction 533 + type: falloff + low-P-rate-constant: {A: 2.57e+83, b: -18.85, Ea: 8.645005e+04} + high-P-rate-constant: {A: 2.79e+13, b: 0.09, Ea: 6.613599e+04} + Troe: {A: 0.7, T3: 350.0, T1: 800.0, T2: 3800.0} + efficiencies: {H2O: 5.0} +- equation: C2H5OH (+M) <=> CH3CHO + H2 (+M) # Reaction 534 + type: falloff + low-P-rate-constant: {A: 4.46e+87, b: -19.42, Ea: 1.155999e+05} + high-P-rate-constant: {A: 7.24e+11, b: 0.095, Ea: 9.100693e+04} + Troe: {A: 0.9, T3: 900.0, T1: 1100.0, T2: 3500.0} + efficiencies: {N2: 1.26, H2O: 5.0} +- equation: C2H5OH (+M) <=> C2H5 + OH (+M) # Reaction 535 + type: falloff + low-P-rate-constant: {A: 3.25e+85, b: -18.81, Ea: 1.149001e+05} + high-P-rate-constant: {A: 1.25e+23, b: -1.54, Ea: 9.600502e+04} + Troe: {A: 0.5, T3: 300.0, T1: 900.0, T2: 5000.0} + efficiencies: {H2: 2.0, H2O: 5.0, CO: 2.0, CO2: 3.0} +- equation: C2H5OH + OH <=> C2H4OH + H2O # Reaction 536 + rate-constant: {A: 6200.0, b: 2.68, Ea: -576.0} +- equation: C2H5OH + OH <=> C2H5O + H2O # Reaction 537 + rate-constant: {A: 281.0, b: 2.97, Ea: -580.07} +- equation: C2H5OH + OH <=> CH3CHOH + H2O # Reaction 538 + rate-constant: {A: 3.09e+10, b: 0.5, Ea: -380.02} +- equation: C2H5OH + H <=> C2H4OH + H2 # Reaction 539 + rate-constant: {A: 1878.0, b: 3.2, Ea: 7150.1} +- equation: C2H5OH + H <=> CH3CHOH + H2 # Reaction 540 + rate-constant: {A: 1.794e+05, b: 2.53, Ea: 3419.93} +- equation: C2H5OH + H <=> C2H5O + H2 # Reaction 541 + rate-constant: {A: 5.55e-23, b: 10.6, Ea: -4458.89} +- equation: C2H5OH + CH3 <=> C2H4OH + CH4 # Reaction 542 + rate-constant: {A: 990.0, b: 3.3, Ea: 1.229111e+04} +- equation: C2H5OH + CH3 <=> CH3CHOH + CH4 # Reaction 543 + rate-constant: {A: 59.7, b: 3.37, Ea: 7635.04} +- equation: C2H5OH + CH3 <=> C2H5O + CH4 # Reaction 544 + rate-constant: {A: 6.105, b: 3.57, Ea: 7722.04} +- equation: C2H5OH + HO2 <=> CH3CHOH + H2O2 # Reaction 545 + rate-constant: {A: 8200.0, b: 2.55, Ea: 1.075e+04} +- equation: C2H5OH + HO2 <=> C2H4OH + H2O2 # Reaction 546 + rate-constant: {A: 1.23e+04, b: 2.55, Ea: 1.575e+04} +- equation: C2H5OH + HO2 <=> C2H5O + H2O2 # Reaction 547 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 2.4e+04} +- equation: CH3CHO + HO2 <=> CH2CHO + H2O2 # Reaction 548 + rate-constant: {A: 2.32e+11, b: 0.4, Ea: 1.486401e+04} +- equation: CH3CHO + OH <=> CH2CHO + H2O # Reaction 549 + rate-constant: {A: 3.37e+11, b: 0.0, Ea: -619.98} +- equation: CH3CHO + CH3 <=> CH2CHO + CH4 # Reaction 550 + rate-constant: {A: 24.5, b: 3.15, Ea: 5727.06} +- equation: CH2CHO + HO2 <=> CH3CHO + O2 # Reaction 551 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CHO + HO2 <=> CH2O + HCO + OH # Reaction 552 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H5O + OH <=> CH3CHO + H2O # Reaction 553 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + H <=> C2H4 + H2O # Reaction 554 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + H <=> CH3 + CH2OH # Reaction 555 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + CO <=> C2H5 + CO2 # Reaction 556 + rate-constant: {A: 468.0, b: 3.16, Ea: 5380.02} +- equation: CH3CHOH + O <=> CH3CHO + OH # Reaction 557 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + OH <=> CH3CHO + H2O # Reaction 558 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + O2 <=> CH3CHO + HO2 # Reaction 559 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5569.07} +- equation: CH3CHOH + H <=> C2H4 + H2O # Reaction 560 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + H <=> CH3 + CH2OH # Reaction 561 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + M <=> CH3CHO + H + M # Reaction 562 + type: three-body + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.187691e+04} +- equation: CH3CHOH + HO2 <=> CH3CHO + 2 OH # Reaction 563 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + H <=> THFXC4H8O # Reaction 564 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + H <=> THFXC4H8O # Reaction 565 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: THFXC4H8O (+M) <=> C3H6 + CH2O (+M) # Reaction 566 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 2.48e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: THFXC4H8O (+M) <=> C2H4 + CH3CHO (+M) # Reaction 567 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: THFXC4H8O (+M) <=> C2H4 + CH3CHO (+M) # Reaction 568 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: THFXC4H8O + OH <=> CYCCCCJO + H2O # Reaction 569 + rate-constant: {A: 2.24e+11, b: 0.5, Ea: -380.02} +- equation: THFXC4H8O + OH <=> CYCCCJCO + H2O # Reaction 570 + rate-constant: {A: 9.4e+07, b: 1.61, Ea: -34.89} +- equation: THFXC4H8O + HO2 <=> CYCCCCJO + H2O2 # Reaction 571 + rate-constant: {A: 5.9e+04, b: 2.6, Ea: 1.39001e+04} +- equation: THFXC4H8O + HO2 <=> CYCCCJCO + H2O2 # Reaction 572 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: THFXC4H8O + O2 <=> CYCCCCJO + HO2 # Reaction 573 + rate-constant: {A: 5.2e+13, b: 0.0, Ea: 4.579995e+04} +- equation: THFXC4H8O + H <=> CYCCCCJO + H2 # Reaction 574 + rate-constant: {A: 1.15e+06, b: 2.49, Ea: 2330.07} +- equation: THFXC4H8O + O <=> CYCCCCJO + OH # Reaction 575 + rate-constant: {A: 2.9e+05, b: 2.47, Ea: 875.96} +- equation: THFXC4H8O + CH3O2 <=> CYCCCCJO + CH3O2H # Reaction 576 + rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.44001e+04} +- equation: THFXC4H8O + CYCCCGO2GCO <=> CYCCCCJO + CYCCCGO2HGCO # Reaction 577 + rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.44001e+04} +- equation: THFXC4H8O + CH3 <=> CYCCCCJO + CH4 # Reaction 578 + rate-constant: {A: 40.0, b: 3.37, Ea: 7630.02} +- equation: THFXC4H8O + C2H5 <=> CYCCCCJO + C2H6 # Reaction 579 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: THFXC4H8O + C2H3 <=> CYCCCCJO + C2H4 # Reaction 580 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 5200.05} +- equation: THFXC4H8O + CH3O <=> CYCCCCJO + CH3OH # Reaction 581 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4500.0} +- equation: THFXC4H8O + C2H5O <=> CYCCCCJO + C2H5OH # Reaction 582 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4500.0} +- equation: THFXC4H8O + CYCCCJCO <=> CYCCCCJO + THFXC4H8O # Reaction 583 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: CYCCCCJO + CH2O <=> THFXC4H8O + HCO # Reaction 584 + rate-constant: {A: 2.25e+04, b: 2.61, Ea: 6700.05} +- equation: CYCCCCJO + CH3CHO <=> THFXC4H8O + CH3CO # Reaction 585 + rate-constant: {A: 1.12e+04, b: 2.61, Ea: 6700.05} +- equation: THFXC4H8O + O2 <=> CYCCCJCO + HO2 # Reaction 586 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.979995e+04} +- equation: THFXC4H8O + H <=> CYCCCJCO + H2 # Reaction 587 + rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4469.89} +- equation: THFXC4H8O + O <=> CYCCCJCO + OH # Reaction 588 + rate-constant: {A: 9.54e+04, b: 2.71, Ea: 2109.94} +- equation: THFXC4H8O + CH3O2 <=> CYCCCJCO + CH3O2H # Reaction 589 + rate-constant: {A: 20.4, b: 3.58, Ea: 1.479995e+04} +- equation: THFXC4H8O + CYCCCGO2GCO <=> CYCCCJCO + CYCCCGO2HGCO # Reaction 590 + rate-constant: {A: 20.4, b: 3.58, Ea: 1.479995e+04} +- equation: THFXC4H8O + CH3 <=> CYCCCJCO + CH4 # Reaction 591 + rate-constant: {A: 5.41e+04, b: 2.26, Ea: 7289.91} +- equation: THFXC4H8O + C2H5 <=> CYCCCJCO + C2H6 # Reaction 592 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: THFXC4H8O + C2H3 <=> CYCCCJCO + C2H4 # Reaction 593 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.679995e+04} +- equation: THFXC4H8O + CH3O <=> CYCCCJCO + CH3OH # Reaction 594 + rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} +- equation: CYCCCJCO + CH2O <=> THFXC4H8O + HCO # Reaction 595 + rate-constant: {A: 2000.0, b: 2.61, Ea: 6700.05} +- equation: CYCCCJCO + CH3CHO <=> THFXC4H8O + CH3CO # Reaction 596 + rate-constant: {A: 1000.0, b: 2.61, Ea: 6700.05} +- equation: CYCCCCJO + H <=> CYCCCDCO + H2 # Reaction 597 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + OH <=> CYCCCDCO + H2O # Reaction 598 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + O <=> CYCCCDCO + OH # Reaction 599 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + CH3 <=> CYCCCDCO + CH4 # Reaction 600 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + CH3O <=> CYCCCDCO + CH3OH # Reaction 601 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + H <=> CYCCDCCO + H2 # Reaction 602 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + OH <=> CYCCDCCO + H2O # Reaction 603 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + O <=> CYCCDCCO + OH # Reaction 604 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + CH3 <=> CYCCDCCO + CH4 # Reaction 605 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + CH3O <=> CYCCDCCO + CH3OH # Reaction 606 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H6CHOX1 <=> CYCCCCJO # Reaction 607 + rate-constant: {A: 2.78e+11, b: 0.0, Ea: 1.8e+04} +- equation: C4H7O1X4 <=> CYCCCJCO # Reaction 608 + rate-constant: {A: 1.83e+12, b: 0.0, Ea: 1.829995e+04} +- equation: CYCCCCJO + O2 <=> CYCCCDCO + HO2 # Reaction 609 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO + O2 <=> CYCCCDCO + HO2 # Reaction 610 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO + O2 <=> CYCCDCCO + HO2 # Reaction 611 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO <=> CYCCCCJO # Reaction 612 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: CYCCCDCO + H <=> CYCCJCDCO + H2 # Reaction 613 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCO + OH <=> CYCCJCDCO + H2O # Reaction 614 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCO + HO2 <=> CYCCJCDCO + H2O2 # Reaction 615 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCO + O <=> CYCCJCDCO + OH # Reaction 616 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCO + CH3 <=> CYCCJCDCO + CH4 # Reaction 617 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCO + CH3O <=> CYCCJCDCO + CH3OH # Reaction 618 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCO + H <=> CYCCJCDCO + H2 # Reaction 619 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCO + OH <=> CYCCJCDCO + H2O # Reaction 620 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCO + HO2 <=> CYCCJCDCO + H2O2 # Reaction 621 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCO + O <=> CYCCJCDCO + OH # Reaction 622 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCO + CH3 <=> CYCCJCDCO + CH4 # Reaction 623 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCO + CH3O <=> CYCCJCDCO + CH3OH # Reaction 624 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCO + H <=> CYCCCCJO # Reaction 625 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCDCCO + H <=> CYCCCJCO # Reaction 626 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCDCO + OH <=> CYCCCGOHGCJO # Reaction 627 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCO + OH <=> CYCCCGOHGCJO # Reaction 628 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCGOHGCJO <=> C3H5O + CH2O # Reaction 629 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCCCDCO + O <=> HCOHCO + C2H4 # Reaction 630 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCO + O <=> C2H3CHO + CH2O # Reaction 631 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCO + O <=> C2H3CHO + CH2O # Reaction 632 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3CHCHO <=> CYCCJCDCO # Reaction 633 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: CYCCJCDCO + H <=> CYCCCDCO # Reaction 634 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCJCDCO + H <=> CYCCDCCO # Reaction 635 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCDCO <=> SXC3H5CHO # Reaction 636 + rate-constant: {A: 4.57e+14, b: 0.0, Ea: 6.357003e+04} +- equation: CYCCCDCO <=> CYC3H5GCHOG # Reaction 637 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 5.629995e+04} +- equation: CYC3H5GCHOG <=> SXC3H5CHO # Reaction 638 + rate-constant: {A: 4.07e+14, b: 0.0, Ea: 5.888002e+04} +- equation: C3H6CHOX1 <=> C2H4 + CH2CHO # Reaction 639 + rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.196989e+04} +- equation: C4H7O1X4 => CH2O + AXC3H5 # Reaction 640 + rate-constant: {A: 2.412e+16, b: -1.14, Ea: 7549.95} +- equation: CH2O + AXC3H5 => C4H7O1X4 # Reaction 641 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C2H3CHCHO + HO2 => C2H3CHO + HCO + OH # Reaction 642 + rate-constant: {A: 8.91e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5CHO + OH <=> SXC3H5CO + H2O # Reaction 643 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: SXC3H5 + CO <=> SXC3H5CO # Reaction 644 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 8000.0} +- equation: SXC3H5CHO + HO2 <=> SXC3H5CO + H2O2 # Reaction 645 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: SXC3H5CHO + CH3 <=> SXC3H5CO + CH4 # Reaction 646 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8700.05} +- equation: SXC3H5CHO + O <=> SXC3H5CO + OH # Reaction 647 + rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.1} +- equation: SXC3H5CHO + O2 <=> SXC3H5CO + HO2 # Reaction 648 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.75999e+04} +- equation: SXC3H5CHO + H <=> SXC3H5CO + H2 # Reaction 649 + rate-constant: {A: 2.6e+12, b: 0.0, Ea: 2599.9} +- equation: C5H9OX5 + H <=> MTHFX2 # Reaction 650 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + H <=> MTHFX2 # Reaction 651 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + H <=> MTHFX2 # Reaction 652 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + H <=> MTHFX2 # Reaction 653 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX1 + H (+M) <=> MTHFX2 (+M) # Reaction 654 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6684.99} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1579.83} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: MTHFX2 <=> CYCCCCJO + CH3 # Reaction 655 + rate-constant: {A: 4.214e+24, b: -2.329, Ea: 8.809106e+04} +- equation: MTHFX2 (+M) <=> C4H8X1 + CH2O (+M) # Reaction 656 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 657 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 658 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 659 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: MTHFX2 (+M) <=> C2H4 + CH3COCH3 (+M) # Reaction 660 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: MTHFX2 (+M) <=> C2H4 + CH3COCH3 (+M) # Reaction 661 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: MTHFX2 + H <=> C5H9OX1 + H2 # Reaction 662 + rate-constant: {A: 1070.0, b: 3.064, Ea: 6.45} +- equation: MTHFX2 + H <=> C5H9OX2 + H2 # Reaction 663 + rate-constant: {A: 1.96e+05, b: 2.354, Ea: 637.67} +- equation: MTHFX2 + H <=> C5H9OX3 + H2 # Reaction 664 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: MTHFX2 + H <=> C5H9OX4 + H2 # Reaction 665 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: MTHFX2 + H <=> C5H9OX5 + H2 # Reaction 666 + rate-constant: {A: 5.8e+05, b: 2.49, Ea: 2330.07} +- equation: MTHFX2 + OH <=> C5H9OX1 + H2O # Reaction 667 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX2 + H2O # Reaction 668 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX3 + H2O # Reaction 669 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX4 + H2O # Reaction 670 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX5 + H2O # Reaction 671 + rate-constant: {A: 1.12e+11, b: 0.5, Ea: -380.02} +- equation: MTHFX2 + HO2 <=> C5H9OX1 + H2O2 # Reaction 672 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX2 + H2O2 # Reaction 673 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX3 + H2O2 # Reaction 674 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX4 + H2O2 # Reaction 675 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX5 + H2O2 # Reaction 676 + rate-constant: {A: 5.9e+04, b: 2.6, Ea: 1.39001e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX1 + CH4 # Reaction 677 + rate-constant: {A: 487.0, b: 2.886, Ea: 1.493499e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX2 + CH4 # Reaction 678 + rate-constant: {A: 1220.0, b: 2.818, Ea: 8721.08} +- equation: MTHFX2 + CH3 <=> C5H9OX3 + CH4 # Reaction 679 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX4 + CH4 # Reaction 680 + rate-constant: {A: 2.71e+04, b: 2.26, Ea: 7289.91} +- equation: MTHFX2 + CH3 <=> C5H9OX5 + CH4 # Reaction 681 + rate-constant: {A: 20.0, b: 3.37, Ea: 7630.02} +- equation: C5H9OX1 <=> CJCCOCDC # Reaction 682 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.177294e+04} +- equation: CJCCOCDC <=> C2H4 + C2H3OCH2 # Reaction 683 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.535803e+04} +- equation: C5H9OX1 <=> OJCCCCDC # Reaction 684 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.835492e+04} +- equation: OJCCCCDC <=> CH2O + C4H71X4 # Reaction 685 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.402892e+04} +- equation: C5H9OX2 <=> CJCOCGDCGC # Reaction 686 + rate-constant: {A: 7.41e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJCOCGDCGC <=> C2H4 + CH3COCH2 # Reaction 687 + rate-constant: {A: 6.88e+11, b: 0.0, Ea: 1.448303e+04} +- equation: C5H9OX2 <=> CJCCCGDOGC # Reaction 688 + rate-constant: {A: 4.88e+13, b: 0.0, Ea: 2.163002e+04} +- equation: CJCCCGDOGC <=> C2H4 + CH3COCH2 # Reaction 689 + rate-constant: {A: 2.76e+12, b: 0.0, Ea: 2.0674e+04} +- equation: C5H9OX3 <=> CJOCGCGCDC # Reaction 690 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJOCGCGCDC <=> CH2O + C4H71X3 # Reaction 691 + rate-constant: {A: 3.79e+13, b: 0.0, Ea: 1.747108e+04} +- equation: C5H9OX3 <=> OJCCCDCC # Reaction 692 + rate-constant: {A: 2.22e+13, b: 0.0, Ea: 2.958795e+04} +- equation: OJCCCDCC <=> CH2O + C4H72X1 # Reaction 693 + rate-constant: {A: 1.29e+13, b: 0.424, Ea: 1.904804e+04} +- equation: C5H9OX4 <=> CDCCCGCGOJ # Reaction 694 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.0951e+04} +- equation: CDCCCGCGOJ <=> AXC3H5 + CH3CHO # Reaction 695 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.649092e+04} +- equation: C5H9OX4 <=> CDCCOCJC # Reaction 696 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.161998e+04} +- equation: CDCCOCJC <=> AXC3H5 + CH3CHO # Reaction 697 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.551099e+04} +- equation: C5H9OX5 <=> CDCOCGCJGC # Reaction 698 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.326888e+04} +- equation: CDCOCGCJGC <=> C3H6 + CH2CHO # Reaction 699 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.104207e+04} +- equation: C5H9OX5 <=> ODCCCCJC # Reaction 700 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.182098e+04} +- equation: ODCCCCJC <=> C3H6 + CH2CHO # Reaction 701 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.978896e+04} +- equation: C2H4 + C2H3 <=> C4H72X1 # Reaction 702 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H72X1 (+M) => C4H6 + H (+M) # Reaction 703 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H72X1 + H (+M) <=> C4H8X1 (+M) # Reaction 704 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H72X1 + O2 <=> C4H6 + HO2 # Reaction 705 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H72X1 + OH <=> C4H6 + H2O # Reaction 706 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + CH3 <=> C4H6 + CH4 # Reaction 707 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + AXC3H5 <=> C3H6 + C4H6 # Reaction 708 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + O => C2H3CHO + CH3 # Reaction 709 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: C2H3CHO + CH3 => C4H72X1 + O # Reaction 710 + rate-constant: {A: 3.39e+15, b: -0.78, Ea: 8.15999e+04} +- equation: C4H72X1 + HO2 => C4H7O + OH # Reaction 711 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + OH => C4H72X1 + HO2 # Reaction 712 + rate-constant: {A: 7.29e+15, b: -1.09, Ea: 1.55e+04} +- equation: C4H72X1 + CH3O2 => C4H7O + CH3O # Reaction 713 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + CH3O => C4H72X1 + CH3O2 # Reaction 714 + rate-constant: {A: 7.12e+17, b: -1.67, Ea: 2.029995e+04} +- equation: H + C4H72X1 => C4H6 + H2 # Reaction 715 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: C4H6 + H2 => H + C4H72X1 # Reaction 716 + rate-constant: {A: 1.07e+13, b: 0.0, Ea: 5.679995e+04} +- equation: C2H5 + C4H72X1 => C4H6 + C2H6 # Reaction 717 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: C4H6 + C2H6 => C2H5 + C4H72X1 # Reaction 718 + rate-constant: {A: 3.21e+12, b: 0.0, Ea: 4.979995e+04} +- equation: C2H4 + C2H3 <=> C4H71X3 # Reaction 719 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H71X3 (+M) => C4H6 + H (+M) # Reaction 720 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X3 + H (+M) <=> C4H8X1 (+M) # Reaction 721 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X3 + O2 <=> C4H6 + HO2 # Reaction 722 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H71X3 + OH <=> C4H6 + H2O # Reaction 723 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + CH3 <=> C4H6 + CH4 # Reaction 724 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + AXC3H5 <=> C3H6 + C4H6 # Reaction 725 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + O => C2H3CHO + CH3 # Reaction 726 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: C2H3CHO + CH3 => C4H71X3 + O # Reaction 727 + rate-constant: {A: 3.39e+15, b: -0.78, Ea: 8.15999e+04} +- equation: C4H71X3 + HO2 => C4H7O + OH # Reaction 728 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + OH => C4H71X3 + HO2 # Reaction 729 + rate-constant: {A: 7.29e+15, b: -1.09, Ea: 1.55e+04} +- equation: C4H71X3 + CH3O2 => C4H7O + CH3O # Reaction 730 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + CH3O => C4H71X3 + CH3O2 # Reaction 731 + rate-constant: {A: 7.12e+17, b: -1.67, Ea: 2.029995e+04} +- equation: H + C4H71X3 => C4H6 + H2 # Reaction 732 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: C4H6 + H2 => H + C4H71X3 # Reaction 733 + rate-constant: {A: 1.07e+13, b: 0.0, Ea: 5.679995e+04} +- equation: C2H5 + C4H71X3 => C4H6 + C2H6 # Reaction 734 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: C4H6 + C2H6 => C2H5 + C4H71X3 # Reaction 735 + rate-constant: {A: 3.21e+12, b: 0.0, Ea: 4.979995e+04} +- equation: C2H3OCH2 => C2H3 + CH2O # Reaction 736 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 2.55e+04} +- equation: C2H3 + CH2O => C2H3OCH2 # Reaction 737 + rate-constant: {A: 2.6e+05, b: 1.879, Ea: 1.670005e+04} +- equation: CH3COCH2 => C2H5 + CO # Reaction 738 + rate-constant: {A: 1.016e+30, b: -5.758, Ea: 2.577844e+04} +- equation: CH3COCH2 => CH2CO + CH3 # Reaction 739 + rate-constant: {A: 2.568e-26, b: 9.636, Ea: -1.209608e+04} +- equation: C5H9OX2 <=> CYCCCDCGCGO + H # Reaction 740 + rate-constant: {A: 2.84e+14, b: 0.0, Ea: 3.778489e+04} +- equation: C5H9OX3 <=> CYCCCDCGCGO + H # Reaction 741 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: C5H9OX3 <=> CYCCDCCGCGO + H # Reaction 742 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: C5H9OX4 <=> CYCCDCCGCGO + H # Reaction 743 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: C5H9OX4 <=> CYCDCCCGCGO + H # Reaction 744 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: CYCDCCCGCGO + H <=> C5H9OX5 # Reaction 745 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCDCO + CH3 <=> C5H9OX3 # Reaction 746 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: C5H9OX4 <=> C5H9OX5 # Reaction 747 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX3 <=> C5H9OX2 # Reaction 748 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX4 <=> C5H9OX3 # Reaction 749 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX2 <=> C5H9OX1 # Reaction 750 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX5 + H <=> CYCDCCCGCGO + H2 # Reaction 751 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + OH <=> CYCDCCCGCGO + H2O # Reaction 752 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + O <=> CYCDCCCGCGO + OH # Reaction 753 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + CH3 <=> CYCDCCCGCGO + CH4 # Reaction 754 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + CH3O <=> CYCDCCCGCGO + CH3OH # Reaction 755 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + H <=> CYCCDCCGCGO + H2 # Reaction 756 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + OH <=> CYCCDCCGCGO + H2O # Reaction 757 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + O <=> CYCCDCCGCGO + OH # Reaction 758 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + CH3 <=> CYCCDCCGCGO + CH4 # Reaction 759 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + CH3O <=> CYCCDCCGCGO + CH3OH # Reaction 760 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + H <=> CYCCDCCGCGO + H2 # Reaction 761 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + OH <=> CYCCDCCGCGO + H2O # Reaction 762 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + O <=> CYCCDCCGCGO + OH # Reaction 763 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + CH3 <=> CYCCDCCGCGO + CH4 # Reaction 764 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + CH3O <=> CYCCDCCGCGO + CH3OH # Reaction 765 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + H <=> CYCCCDCGCGO + H2 # Reaction 766 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + OH <=> CYCCCDCGCGO + H2O # Reaction 767 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + O <=> CYCCCDCGCGO + OH # Reaction 768 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + CH3 <=> CYCCCDCGCGO + CH4 # Reaction 769 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + CH3O <=> CYCCCDCGCGO + CH3OH # Reaction 770 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + O2 <=> CYCDCCCGCGO + HO2 # Reaction 771 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX4 + O2 <=> CYCDCCCGCGO + HO2 # Reaction 772 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX4 + O2 <=> CYCCDCCGCGO + HO2 # Reaction 773 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX3 + O2 <=> CYCCDCCGCGO + HO2 # Reaction 774 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX3 + O2 <=> CYCCCDCGCGO + HO2 # Reaction 775 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX2 + O2 <=> CYCCCDCGCGO + HO2 # Reaction 776 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCDCCCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 777 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCDCCCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 778 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCDCCCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 779 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCDCCCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 780 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCDCCCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 781 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCDCCCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 782 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 783 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 784 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 785 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 786 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 787 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 788 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 789 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 790 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 791 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 792 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 793 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 794 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCDCCCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 795 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 796 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCDCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 797 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCJCGOHGCCGCGO => C3H6 + HCOHCO + H # Reaction 798 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCDCCCGCGO + O <=> HCOHCO + C3H6 # Reaction 799 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 800 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 801 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 802 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H5CHCHO <=> CYCDCCJCGCGO # Reaction 803 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: C3H5CHCHO + O2 <=> SXC3H5CHO + OCHO # Reaction 804 + rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.35999e+04} +- equation: C3H5CHCHO <=> C4H71X3 + CO # Reaction 805 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} +- equation: CYCDCCJCGCGO + H <=> CYCDCCCGCGO # Reaction 806 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCGO + H <=> CYCCDCCGCGO # Reaction 807 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCGO + H <=> CYCCCDCGCGO # Reaction 808 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCOHCO (+M) <=> CH2O + CO (+M) # Reaction 809 + type: falloff + low-P-rate-constant: {A: 8.91e+16, b: 0.0, Ea: 4.920005e+04} + high-P-rate-constant: {A: 4.27e+12, b: 0.0, Ea: 5.05999e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C4H7O <=> CH3CHO + C2H3 # Reaction 810 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: C4H7O <=> C2H3CHO + CH3 # Reaction 811 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} +- equation: C2H4 + C2H3 <=> C4H71X4 # Reaction 812 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H71X4 (+M) => C4H6 + H (+M) # Reaction 813 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X4 + O2 <=> C4H6 + HO2 # Reaction 814 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H71X4 + OH <=> C4H6 + H2O # Reaction 815 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H71X4 + CH3 <=> C4H6 + CH4 # Reaction 816 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X4 + AXC3H5 <=> C3H6 + C4H6 # Reaction 817 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: CH3COCH3 (+M) <=> CH3CO + CH3 (+M) # Reaction 818 + type: falloff + low-P-rate-constant: {A: 7.013e+89, b: -20.38, Ea: 1.0720005e+05} + high-P-rate-constant: {A: 7.108e+21, b: -1.57, Ea: 8.467997e+04} + Troe: {A: 0.863, T3: 1.0e+10, T1: 416.4, T2: 3.29e+09} +- equation: CH3COCH3 + OH <=> CH3COCH2 + H2O # Reaction 819 + rate-constant: {A: 1.25e+05, b: 2.483, Ea: 445.03} +- equation: CH3COCH3 + H <=> CH3COCH2 + H2 # Reaction 820 + rate-constant: {A: 9.8e+05, b: 2.43, Ea: 5159.89} +- equation: CH3COCH3 + O <=> CH3COCH2 + OH # Reaction 821 + rate-constant: {A: 5.13e+11, b: 0.211, Ea: 4890.06} +- equation: CH3COCH3 + CH3 <=> CH3COCH2 + CH4 # Reaction 822 + rate-constant: {A: 3.96e+11, b: 0.0, Ea: 9783.94} +- equation: CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH # Reaction 823 + rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6460.09} +- equation: CH3COCH3 + O2 <=> CH3COCH2 + HO2 # Reaction 824 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 4.85e+04} +- equation: CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 # Reaction 825 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H # Reaction 826 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: C7H14X1 + H => C7H131X3 + H2 # Reaction 827 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: C7H131X3 + H2 => C7H14X1 + H # Reaction 828 + rate-constant: {A: 4.393e+06, b: 2.1, Ea: 2.061998e+04} +- equation: C7H14X1 + OH => C7H131X3 + H2O # Reaction 829 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: C7H131X3 + H2O => C7H14X1 + OH # Reaction 830 + rate-constant: {A: 1.557e+06, b: 2.38, Ea: 3.36501e+04} +- equation: C7H14X1 + CH3 => C7H131X3 + CH4 # Reaction 831 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: C7H131X3 + CH4 => C7H14X1 + CH3 # Reaction 832 + rate-constant: {A: 1254.0, b: 3.05, Ea: 2.489006e+04} +- equation: C7H14X1 + HO2 => C7H131X3 + H2O2 # Reaction 833 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C7H131X3 + H2O2 => C7H14X1 + HO2 # Reaction 834 + rate-constant: {A: 1.612e+06, b: 1.96, Ea: 1.463002e+04} +- equation: C7H14X1 + CH3O2 => C7H131X3 + CH3O2H # Reaction 835 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C7H131X3 + CH3O2H => C7H14X1 + CH3O2 # Reaction 836 + rate-constant: {A: 3.357e+06, b: 1.79, Ea: 1.160994e+04} +- equation: C7H14X1 + CH3O => C7H131X3 + CH3OH # Reaction 837 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: C7H131X3 + CH3OH => C7H14X1 + CH3O # Reaction 838 + rate-constant: {A: 251.0, b: 2.66, Ea: 2.728991e+04} +- equation: C7H14X1 => PXC4H9 + AXC3H5 # Reaction 839 + rate-constant: {A: 3.17e+21, b: -1.62, Ea: 7.533007e+04} +- equation: PXC4H9 + AXC3H5 => C7H14X1 # Reaction 840 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C7H131X3 <=> C4H6 + NXC3H7 # Reaction 841 + rate-constant: {A: 1.105e+19, b: -1.53, Ea: 4.070005e+04} +- equation: C7H133X1 => C2H4 + C5H91X1 # Reaction 842 + rate-constant: {A: 1.007e+17, b: -1.32, Ea: 4.398996e+04} +- equation: C2H4 + C5H91X1 => C7H133X1 # Reaction 843 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8299.95} +- equation: C5H91X1 => C2H2 + NXC3H7 # Reaction 844 + rate-constant: {A: 2.755e+15, b: -0.67, Ea: 3.079995e+04} +- equation: C2H2 + NXC3H7 => C5H91X1 # Reaction 845 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C6H12X1 => NXC3H7 + AXC3H5 # Reaction 846 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: NXC3H7 + AXC3H5 => C6H12X1 # Reaction 847 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H10X1 => C2H5 + AXC3H5 # Reaction 848 + rate-constant: {A: 9.864e+21, b: -2.086, Ea: 7.505999e+04} +- equation: C2H5 + AXC3H5 => C5H10X1 # Reaction 849 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: -596.08} +- equation: C5H10X1 + H <=> C5H91X3 + H2 # Reaction 850 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: C5H10X1 + O => C5H91X3 + OH # Reaction 851 + rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.09} +- equation: C5H91X3 + OH => C5H10X1 + O # Reaction 852 + rate-constant: {A: 2.658e+05, b: 2.6, Ea: 1.922992e+04} +- equation: C5H10X1 + OH => C5H91X3 + H2O # Reaction 853 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: C5H91X3 + H2O => C5H10X1 + OH # Reaction 854 + rate-constant: {A: 1.097e+05, b: 2.81, Ea: 3.33499e+04} +- equation: C5H10X1 + CH3 => C5H91X3 + CH4 # Reaction 855 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: C5H91X3 + CH4 => C5H10X1 + CH3 # Reaction 856 + rate-constant: {A: 88.4, b: 3.48, Ea: 2.459011e+04} +- equation: C5H10X1 + O2 => C5H91X3 + HO2 # Reaction 857 + rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.721989e+04} +- equation: C5H91X3 + HO2 => C5H10X1 + O2 # Reaction 858 + rate-constant: {A: 3.665e+10, b: 0.49, Ea: -152.01} +- equation: C5H10X1 + HO2 => C5H91X3 + H2O2 # Reaction 859 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C5H91X3 + H2O2 => C5H10X1 + HO2 # Reaction 860 + rate-constant: {A: 1.136e+05, b: 2.39, Ea: 1.433007e+04} +- equation: C5H10X1 + CH3O2 => C5H91X3 + CH3O2H # Reaction 861 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C5H91X3 + CH3O2H => C5H10X1 + CH3O2 # Reaction 862 + rate-constant: {A: 2.366e+05, b: 2.21, Ea: 1.130999e+04} +- equation: C5H10X1 + CH3O => C5H91X3 + CH3OH # Reaction 863 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: C5H91X3 + CH3OH => C5H10X1 + CH3O # Reaction 864 + rate-constant: {A: 17.69, b: 3.09, Ea: 2.698996e+04} +- equation: C5H91X3 => C4H6 + CH3 # Reaction 865 + rate-constant: {A: 7.554e+14, b: -0.52, Ea: 3.852008e+04} +- equation: C4H6 + CH3 => C5H91X3 # Reaction 866 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7799.95} +- equation: C2H3OH + O2 <=> CH2CHO + HO2 # Reaction 867 + rate-constant: {A: 5.31e+11, b: 0.21, Ea: 3.983007e+04} +- equation: C2H3OH + O <=> CH2CHO + OH # Reaction 868 + rate-constant: {A: 1.875e+06, b: 1.9, Ea: -859.94} +- equation: C2H3OH + OH <=> CH2CHO + H2O # Reaction 869 + rate-constant: {A: 3.33e+09, b: 1.1, Ea: 540.39} +- equation: C2H3OH + CH3 <=> CH2CHO + CH4 # Reaction 870 + rate-constant: {A: 2.03e-08, b: 5.9, Ea: 1052.1} +- equation: C2H3OH + CH3O2 <=> CH2CHO + CH3O2H # Reaction 871 + rate-constant: {A: 3400.0, b: 2.5, Ea: 8922.08} +- equation: C2H3OH + H <=> CH2CHO + H2 # Reaction 872 + rate-constant: {A: 1480.0, b: 3.077, Ea: 7219.89} +- equation: C2H3OH + H <=> C2H4OH # Reaction 873 + rate-constant: {A: 3.01e+08, b: 1.577, Ea: 3669.93} +- equation: C2H3OH + HO2 <=> CH3CHO + HO2 # Reaction 874 + rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6809.99} +- equation: C2H3OH <=> CH3CHO # Reaction 875 + rate-constant: {A: 4.42e+42, b: -9.09, Ea: 6.706931e+04} +- equation: CH2CCH2OH + H2O2 <=> C3H5OH + HO2 # Reaction 876 + rate-constant: {A: 3.01e+09, b: 0.0, Ea: 2582.93} +- equation: C3H5OH + OH <=> CH2CCH2OH + H2O # Reaction 877 + rate-constant: {A: 5.06e+12, b: 0.0, Ea: 5960.09} +- equation: C3H5OH + H <=> CH2CCH2OH + H2 # Reaction 878 + rate-constant: {A: 3.9e+05, b: 2.5, Ea: 5820.98} +- equation: C3H5OH + O2 <=> CH2CCH2OH + HO2 # Reaction 879 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.069001e+04} +- equation: C3H5OH + CH3 <=> CH2CCH2OH + CH4 # Reaction 880 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: 8030.11} +- equation: CH2CCH2OH + CH3 <=> IXC4H7OH # Reaction 881 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH + H <=> C3H5OH # Reaction 882 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH + O2 => CH2OH + CO + CH2O # Reaction 883 + rate-constant: {A: 4.335e+12, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH <=> C2H2 + CH2OH # Reaction 884 + rate-constant: {A: 2.163e+40, b: -8.31, Ea: 4.510994e+04} +- equation: AXC3H4 + OH <=> CH2CCH2OH # Reaction 885 + rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2000.0} +- equation: NXC4H9CHO + O2 <=> NXC4H9CO + HO2 # Reaction 886 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.755999e+04} +- equation: NXC4H9CHO + OH <=> NXC4H9CO + H2O # Reaction 887 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1299.95} +- equation: NXC4H9CHO + H <=> NXC4H9CO + H2 # Reaction 888 + rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.03} +- equation: NXC4H9CHO + O <=> NXC4H9CO + OH # Reaction 889 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: NXC4H9CHO + HO2 <=> NXC4H9CO + H2O2 # Reaction 890 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC4H9CHO + CH3 <=> NXC4H9CO + CH4 # Reaction 891 + rate-constant: {A: 8.9e-04, b: 4.62, Ea: 3210.09} +- equation: NXC4H9CHO + CH3O <=> NXC4H9CO + CH3OH # Reaction 892 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: NXC4H9CHO + CH3O2 <=> NXC4H9CO + CH3O2H # Reaction 893 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC4H9CO <=> PXC4H9 + CO # Reaction 894 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: AXC3H5CHO => AXC3H5 + HCO # Reaction 895 + rate-constant: {A: 1.813e+19, b: -1.08, Ea: 6.847992e+04} +- equation: AXC3H5 + HCO => AXC3H5CHO # Reaction 896 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H5CHO + OH => AXC3H5CO + H2O # Reaction 897 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: AXC3H5CO + H2O => AXC3H5CHO + OH # Reaction 898 + rate-constant: {A: 1.741e+10, b: 0.76, Ea: 3.120005e+04} +- equation: AXC3H5CHO + OH => C2H3CHCHO + H2O # Reaction 899 + rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.04} +- equation: C2H3CHCHO + H2O => AXC3H5CHO + OH # Reaction 900 + rate-constant: {A: 1.246e+08, b: 1.79, Ea: 3.492997e+04} +- equation: AXC3H5CHO + HO2 => AXC3H5CO + H2O2 # Reaction 901 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: AXC3H5CO + H2O2 => AXC3H5CHO + HO2 # Reaction 902 + rate-constant: {A: 1.152e+13, b: -0.33, Ea: 1.198996e+04} +- equation: AXC3H5CHO + HO2 => C2H3CHCHO + H2O2 # Reaction 903 + rate-constant: {A: 9630.0, b: 2.6, Ea: 1.390989e+04} +- equation: C2H3CHCHO + H2O2 => AXC3H5CHO + HO2 # Reaction 904 + rate-constant: {A: 2.283e+06, b: 2.06, Ea: 1.766993e+04} +- equation: AXC3H5CHO + CH3O2 => AXC3H5CO + CH3O2H # Reaction 905 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: AXC3H5CO + CH3O2H => AXC3H5CHO + CH3O2 # Reaction 906 + rate-constant: {A: 1.579e+13, b: -0.51, Ea: 1.127008e+04} +- equation: AXC3H5CHO + CH3O2 => C2H3CHCHO + CH3O2H # Reaction 907 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.704995e+04} +- equation: C2H3CHCHO + CH3O2H => AXC3H5CHO + CH3O2 # Reaction 908 + rate-constant: {A: 1.939e+15, b: -0.72, Ea: 2.009011e+04} +- equation: AXC3H5CO => AXC3H5 + CO # Reaction 909 + rate-constant: {A: 6.199e+15, b: -1.09, Ea: -330.07} +- equation: AXC3H5 + CO => AXC3H5CO # Reaction 910 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.99} +- equation: NXC4H9COCH3 + OH => NXC4H9COCH2 + H2O # Reaction 911 + rate-constant: {A: 5.1e+11, b: 0.0, Ea: 1191.92} +- equation: NXC4H9COCH2 + H2O => NXC4H9COCH3 + OH # Reaction 912 + rate-constant: {A: 6.786e+13, b: -0.7, Ea: 2.767997e+04} +- equation: NXC4H9COCH3 + HO2 => NXC4H9COCH2 + H2O2 # Reaction 913 + rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.469001e+04} +- equation: NXC4H9COCH2 + H2O2 => NXC4H9COCH3 + HO2 # Reaction 914 + rate-constant: {A: 1.88e+07, b: 1.52, Ea: 9712.0} +- equation: NXC4H9COCH3 + CH3O2 => NXC4H9COCH2 + CH3O2H # Reaction 915 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.758007e+04} +- equation: NXC4H9COCH2 + CH3O2H => NXC4H9COCH3 + CH3O2 # Reaction 916 + rate-constant: {A: 9.77e+15, b: -1.21, Ea: 1.188002e+04} +- equation: NXC4H9COCH2 => PXC4H9 + CH2CO # Reaction 917 + rate-constant: {A: 1.554e+18, b: -1.41, Ea: 4.314006e+04} +- equation: PXC4H9 + CH2CO => NXC4H9COCH2 # Reaction 918 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.15999e+04} +- equation: NXC3H7CHO + O2 <=> NXC3H7CO + HO2 # Reaction 919 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.755999e+04} +- equation: NXC3H7CHO + OH <=> NXC3H7CO + H2O # Reaction 920 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1299.95} +- equation: NXC3H7CHO + H <=> NXC3H7CO + H2 # Reaction 921 + rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.03} +- equation: NXC3H7CHO + O <=> NXC3H7CO + OH # Reaction 922 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: NXC3H7CHO + HO2 <=> NXC3H7CO + H2O2 # Reaction 923 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC3H7CHO + CH3 <=> NXC3H7CO + CH4 # Reaction 924 + rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.09} +- equation: NXC3H7CHO + CH3O <=> NXC3H7CO + CH3OH # Reaction 925 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: NXC3H7CHO + CH3O2 <=> NXC3H7CO + CH3O2H # Reaction 926 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC3H7CO <=> NXC3H7 + CO # Reaction 927 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C2H5 + HCO <=> C2H5CHO # Reaction 928 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: C2H5CHO + H <=> C2H5CO + H2 # Reaction 929 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C2H5CHO + O <=> C2H5CO + OH # Reaction 930 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C2H5CHO + OH <=> C2H5CO + H2O # Reaction 931 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: C2H5CHO + CH3 <=> C2H5CO + CH4 # Reaction 932 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.09} +- equation: C2H5CHO + HO2 <=> C2H5CO + H2O2 # Reaction 933 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C2H5CHO + CH3O <=> C2H5CO + CH3OH # Reaction 934 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H # Reaction 935 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.191993e+04} +- equation: C2H5CHO + C2H5 <=> C2H5CO + C2H6 # Reaction 936 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8000.0} +- equation: C2H5CHO + C2H5O <=> C2H5CO + C2H5OH # Reaction 937 + rate-constant: {A: 6.026e+11, b: 0.0, Ea: 3299.95} +- equation: C2H5CHO + O2 <=> C2H5CO + HO2 # Reaction 938 + rate-constant: {A: 1.005e+13, b: 0.0, Ea: 4.070005e+04} +- equation: C2H5CHO + C2H3 <=> C2H5CO + C2H4 # Reaction 939 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C2H5 + CO <=> C2H5CO # Reaction 940 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: C4H7CHO1X4 + OH => C4H7CO1X4 + H2O # Reaction 941 + rate-constant: {A: 3.37e+12, b: 0.0, Ea: -615.92} +- equation: C4H7CO1X4 + H2O => C4H7CHO1X4 + OH # Reaction 942 + rate-constant: {A: 2.398e+12, b: -0.02, Ea: 3.094001e+04} +- equation: C4H7CHO1X4 + HO2 => C4H7CO1X4 + H2O2 # Reaction 943 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: C4H7CO1X4 + H2O2 => C4H7CHO1X4 + HO2 # Reaction 944 + rate-constant: {A: 4.225e+12, b: -0.35, Ea: 1.201004e+04} +- equation: C4H7CHO1X4 + CH3O2 => C4H7CO1X4 + CH3O2H # Reaction 945 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C4H7CO1X4 + CH3O2H => C4H7CHO1X4 + CH3O2 # Reaction 946 + rate-constant: {A: 4.861e+13, b: -0.52, Ea: 1.296989e+04} +- equation: C4H7CO1X4 => C4H71X4 + CO # Reaction 947 + rate-constant: {A: 7.372e+18, b: -1.76, Ea: 1.522992e+04} +- equation: C4H71X4 + CO => C4H7CO1X4 # Reaction 948 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.99} +- equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 949 + duplicate: true + type: falloff + low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.45999e+04} + high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69001e+04} + Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} +- equation: CH3CO + H <=> CH2CO + H2 # Reaction 950 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + O <=> CH2CO + OH # Reaction 951 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + CH3 <=> CH2CO + CH4 # Reaction 952 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CO <=> C2H3CO # Reaction 953 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: PXC4H9 <=> SXC4H9 # Reaction 954 + duplicate: true + rate-constant: {A: 3.56e+10, b: 0.88, Ea: 3.729995e+04} +- equation: PXC4H9 <=> SXC4H9 # Reaction 955 + duplicate: true + rate-constant: {A: 3.8e+10, b: 0.67, Ea: 3.65999e+04} +- equation: C2H5 + C2H4 <=> PXC4H9 # Reaction 956 + rate-constant: {A: 1.32e+04, b: 2.48, Ea: 6130.02} +- equation: C3H6 + CH3 <=> SXC4H9 # Reaction 957 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: C4H8X1 + H <=> PXC4H9 # Reaction 958 + rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2619.98} +- equation: C4H8X1 + H <=> SXC4H9 # Reaction 959 + rate-constant: {A: 4.24e+11, b: 0.51, Ea: 1229.92} +- equation: PXC4H9 + O2 <=> C4H8X1 + HO2 # Reaction 960 + rate-constant: {A: 0.837, b: 3.59, Ea: 1.196009e+04} +- equation: SXC4H9 + O2 <=> C4H8X1 + HO2 # Reaction 961 + rate-constant: {A: 0.535, b: 3.71, Ea: 9321.94} +- equation: C2H3 + C2H5 <=> C4H8X1 # Reaction 962 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + CH3 (+M) <=> C4H8X1 (+M) # Reaction 963 + type: falloff + low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} + high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.19} + Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: H + C4H71X3 <=> C4H8X1 # Reaction 964 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC4H9 + O2 <=> PXC4H9O2 # Reaction 965 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: SXC4H9 + O2 <=> SXC4H9O2 # Reaction 966 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: PXC4H9O2 <=> C4H8OOH1X2 # Reaction 967 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.18499e+04} +- equation: PXC4H9O2 <=> C4H8OOH1X3 # Reaction 968 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: PXC4H9O2 <=> C4H8OOH1X4 # Reaction 969 + rate-constant: {A: 4.688e+09, b: 0.0, Ea: 2.23499e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X1 # Reaction 970 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3.45e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X3 # Reaction 971 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.18499e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X4 # Reaction 972 + rate-constant: {A: 3.75e+10, b: 0.0, Ea: 2.44001e+04} +- equation: PXC4H9O2 <=> C4H8X1 + HO2 # Reaction 973 + rate-constant: {A: 4.308e+36, b: -7.5, Ea: 3.951004e+04} +- equation: SXC4H9O2 <=> C4H8X1 + HO2 # Reaction 974 + rate-constant: {A: 5.98e+42, b: -9.43, Ea: 4.153011e+04} +- equation: SXC4H9O2 <=> C4H8X2 + HO2 # Reaction 975 + rate-constant: {A: 4.308e+36, b: -7.5, Ea: 3.951004e+04} +- equation: C4H8X1 + HO2 <=> C4H8OOH1X2 # Reaction 976 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: C4H8X1 + HO2 <=> C4H8OOH2X1 # Reaction 977 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.175e+04} +- equation: C4H8X2 + HO2 <=> C4H8OOH2X3 # Reaction 978 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.175e+04} +- equation: C4H8OOH1X2 <=> C4H8O1X2 + OH # Reaction 979 + rate-constant: {A: 1.38e+12, b: 0.0, Ea: 1.59001e+04} +- equation: C4H8OOH1X3 <=> C4H8O1X3 + OH # Reaction 980 + rate-constant: {A: 2.04e+11, b: 0.0, Ea: 1.95e+04} +- equation: C4H8OOH1X4 <=> C4H8O1X4 + OH # Reaction 981 + rate-constant: {A: 5.13e+10, b: 0.0, Ea: 1.479995e+04} +- equation: C4H8OOH2X1 <=> C4H8O1X2 + OH # Reaction 982 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 1.7e+04} +- equation: C4H8OOH2X3 <=> C4H8O2X3 + OH # Reaction 983 + rate-constant: {A: 1.38e+12, b: 0.0, Ea: 1.59001e+04} +- equation: C4H8OOH2X4 <=> C4H8O1X3 + OH # Reaction 984 + rate-constant: {A: 4.47e+11, b: 0.0, Ea: 2.19001e+04} +- equation: C4H8OOH1X1 <=> NXC3H7CHO + OH # Reaction 985 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1500.0} +- equation: C4H8OOH2X2 <=> C2H5COCH3 + OH # Reaction 986 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1500.0} +- equation: C4H8OOH1X3 => OH + CH2O + C3H6 # Reaction 987 + rate-constant: {A: 6.635e+13, b: -0.16, Ea: 2.99001e+04} +- equation: C4H8OOH2X4 => OH + CH3CHO + C2H4 # Reaction 988 + rate-constant: {A: 1.945e+18, b: -1.63, Ea: 2.678991e+04} +- equation: C4H8OOH1X2 + O2 <=> C4H8OOH1X2O2 # Reaction 989 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X3 + O2 <=> C4H8OOH1X3O2 # Reaction 990 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X4 + O2 <=> C4H8OOH1X4O2 # Reaction 991 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X1 + O2 <=> C4H8OOH2X1O2 # Reaction 992 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X3 + O2 <=> C4H8OOH2X3O2 # Reaction 993 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X4 + O2 <=> C4H8OOH2X4O2 # Reaction 994 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X2O2 <=> NC4KET12 + OH # Reaction 995 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.15e+04} +- equation: C4H8OOH1X3O2 <=> NC4KET13 + OH # Reaction 996 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.14001e+04} +- equation: C4H8OOH1X4O2 <=> NC4KET14 + OH # Reaction 997 + rate-constant: {A: 3.125e+09, b: 0.0, Ea: 1.93499e+04} +- equation: C4H8OOH2X1O2 <=> NC4KET21 + OH # Reaction 998 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.88499e+04} +- equation: C4H8OOH2X3O2 <=> NC4KET23 + OH # Reaction 999 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.88499e+04} +- equation: C4H8OOH2X4O2 <=> NC4KET24 + OH # Reaction 1000 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: NC4KET12 => C2H5CHO + HCO + OH # Reaction 1001 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET13 => CH3CHO + CH2CHO + OH # Reaction 1002 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET14 => CH2CH2CHO + CH2O + OH # Reaction 1003 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET21 => CH2O + C2H5CO + OH # Reaction 1004 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET23 => CH3CHO + CH3CO + OH # Reaction 1005 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET24 => CH2O + CH3COCH2 + OH # Reaction 1006 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFX2 <=> CYCCCCJO + PXC4H9 # Reaction 1007 + rate-constant: {A: 4.214e+24, b: -2.329, Ea: 8.809106e+04} +- equation: BTHFX2 (+M) <=> C7H14X1 + CH2O (+M) # Reaction 1008 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1009 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1010 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1011 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: BTHFX2 (+M) <=> C2H4 + NXC4H9COCH3 (+M) # Reaction 1012 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: BTHFX2 (+M) <=> C2H4 + NXC4H9COCH3 (+M) # Reaction 1013 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: BTHFRX2 + H <=> BTHFX2 # Reaction 1014 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + H <=> BTHFX2 # Reaction 1015 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + H <=> BTHFX2 # Reaction 1016 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + H <=> BTHFX2 # Reaction 1017 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX6 + H <=> BTHFX2 # Reaction 1018 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX7 + H <=> BTHFX2 # Reaction 1019 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX8 + H <=> BTHFX2 # Reaction 1020 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX9 + H <=> BTHFX2 # Reaction 1021 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFX2 + H <=> BTHFRX2 + H2 # Reaction 1022 + rate-constant: {A: 1.96e+05, b: 2.354, Ea: 637.67} +- equation: BTHFX2 + H <=> BTHFRX3 + H2 # Reaction 1023 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: BTHFX2 + H <=> BTHFRX4 + H2 # Reaction 1024 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: BTHFX2 + H <=> BTHFRX5 + H2 # Reaction 1025 + rate-constant: {A: 5.8e+06, b: 2.015, Ea: 3303.78} +- equation: BTHFX2 + H <=> BTHFRX6 + H2 # Reaction 1026 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 6471.08} +- equation: BTHFX2 + H <=> BTHFRX7 + H2 # Reaction 1027 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 4471.08} +- equation: BTHFX2 + H <=> BTHFRX8 + H2 # Reaction 1028 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 4471.08} +- equation: BTHFX2 + H <=> BTHFRX9 + H2 # Reaction 1029 + rate-constant: {A: 8.765e+05, b: 2.54, Ea: 6755.98} +- equation: BTHFX2 + CH3 <=> BTHFRX2 + CH4 # Reaction 1030 + rate-constant: {A: 1220.0, b: 2.818, Ea: 8721.08} +- equation: BTHFX2 + CH3 <=> BTHFRX3 + CH4 # Reaction 1031 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: BTHFX2 + CH3 <=> BTHFRX4 + CH4 # Reaction 1032 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: BTHFX2 + CH3 <=> BTHFRX5 + CH4 # Reaction 1033 + rate-constant: {A: 4.185e-04, b: 4.6, Ea: 4213.91} +- equation: BTHFX2 + CH3 <=> BTHFRX6 + CH4 # Reaction 1034 + rate-constant: {A: 0.7435, b: 3.46, Ea: 7481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX7 + CH4 # Reaction 1035 + rate-constant: {A: 0.7435, b: 3.46, Ea: 5481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX8 + CH4 # Reaction 1036 + rate-constant: {A: 0.7435, b: 3.46, Ea: 5481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX9 + CH4 # Reaction 1037 + rate-constant: {A: 0.453, b: 3.65, Ea: 7153.92} +- equation: BTHFX2 + OH <=> BTHFRX2 + H2O # Reaction 1038 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: -2630.02} +- equation: BTHFX2 + OH <=> BTHFRX3 + H2O # Reaction 1039 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -434.99} +- equation: BTHFX2 + OH <=> BTHFRX4 + H2O # Reaction 1040 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -434.99} +- equation: BTHFX2 + OH <=> BTHFRX5 + H2O # Reaction 1041 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1630.02} +- equation: BTHFX2 + OH <=> BTHFRX6 + H2O # Reaction 1042 + rate-constant: {A: 1.289e+09, b: 1.07, Ea: 1592.64} +- equation: BTHFX2 + OH <=> BTHFRX7 + H2O # Reaction 1043 + rate-constant: {A: 7.9e+06, b: 1.811, Ea: -1015.49} +- equation: BTHFX2 + OH <=> BTHFRX8 + H2O # Reaction 1044 + rate-constant: {A: 5.56e+09, b: 0.935, Ea: 504.54} +- equation: BTHFX2 + OH <=> BTHFRX9 + H2O # Reaction 1045 + rate-constant: {A: 1.926e+07, b: 1.813, Ea: 868.31} +- equation: BTHFX2 + HO2 <=> BTHFRX2 + H2O2 # Reaction 1046 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: 1.534799e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX3 + H2O2 # Reaction 1047 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.798207e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX4 + H2O2 # Reaction 1048 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.798207e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX5 + H2O2 # Reaction 1049 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.634799e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX6 + H2O2 # Reaction 1050 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.565679e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX7 + H2O2 # Reaction 1051 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.371989e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX8 + H2O2 # Reaction 1052 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.371989e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX9 + H2O2 # Reaction 1053 + rate-constant: {A: 19.88, b: 3.59, Ea: 1.715989e+04} +- equation: BTHFX2 + O <=> BTHFRX2 + OH # Reaction 1054 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 385.04} +- equation: BTHFX2 + O <=> BTHFRX3 + OH # Reaction 1055 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3677.58} +- equation: BTHFX2 + O <=> BTHFRX4 + OH # Reaction 1056 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3677.58} +- equation: BTHFX2 + O <=> BTHFRX5 + OH # Reaction 1057 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 1385.04} +- equation: BTHFX2 + O <=> BTHFRX6 + OH # Reaction 1058 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 4830.07} +- equation: BTHFX2 + O <=> BTHFRX7 + OH # Reaction 1059 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 2830.07} +- equation: BTHFX2 + O <=> BTHFRX8 + OH # Reaction 1060 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 2830.07} +- equation: BTHFX2 + O <=> BTHFRX9 + OH # Reaction 1061 + rate-constant: {A: 9.8e+05, b: 2.43, Ea: 4750.0} +- equation: BTHFX2 + CH3O <=> BTHFRX2 + CH3OH # Reaction 1062 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX3 + CH3OH # Reaction 1063 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX4 + CH3OH # Reaction 1064 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX5 + CH3OH # Reaction 1065 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 5500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX6 + CH3OH # Reaction 1066 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 6570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX7 + CH3OH # Reaction 1067 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX8 + CH3OH # Reaction 1068 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX9 + CH3OH # Reaction 1069 + rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6457.93} +- equation: BTHFX2 + O2 <=> BTHFRX2 + HO2 # Reaction 1070 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.624737e+04} +- equation: BTHFX2 + O2 <=> BTHFRX3 + HO2 # Reaction 1071 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.294742e+04} +- equation: BTHFX2 + O2 <=> BTHFRX4 + HO2 # Reaction 1072 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.294742e+04} +- equation: BTHFX2 + O2 <=> BTHFRX5 + HO2 # Reaction 1073 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.724737e+04} +- equation: BTHFX2 + O2 <=> BTHFRX6 + HO2 # Reaction 1074 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 5.164006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX7 + HO2 # Reaction 1075 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 4.964006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX8 + HO2 # Reaction 1076 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 4.964006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX9 + HO2 # Reaction 1077 + rate-constant: {A: 1.783e+13, b: 0.0, Ea: 5.228991e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX2 + CH3O2H # Reaction 1078 + rate-constant: {A: 1.5e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX3 + CH3O2H # Reaction 1079 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX4 + CH3O2H # Reaction 1080 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX5 + CH3O2H # Reaction 1081 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.85e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX6 + CH3O2H # Reaction 1082 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.680999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX7 + CH3O2H # Reaction 1083 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.480999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX8 + CH3O2H # Reaction 1084 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.480999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX9 + CH3O2H # Reaction 1085 + rate-constant: {A: 0.693, b: 3.97, Ea: 1.828011e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX2 + C2H6 # Reaction 1086 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX3 + C2H6 # Reaction 1087 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX4 + C2H6 # Reaction 1088 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX5 + C2H6 # Reaction 1089 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.2e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX6 + C2H6 # Reaction 1090 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.24001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX7 + C2H6 # Reaction 1091 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.04001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX8 + C2H6 # Reaction 1092 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.04001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX9 + C2H6 # Reaction 1093 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34001e+04} +- equation: BTHFRX4 <=> BTHFRX5 # Reaction 1094 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX3 <=> BTHFRX2 # Reaction 1095 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX4 <=> BTHFRX3 # Reaction 1096 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX2 <=> BTHFRX6 # Reaction 1097 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX2 <=> CJCOCGDCGCCCC # Reaction 1098 + rate-constant: {A: 7.41e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJCOCGDCGCCCC <=> C2H4 + NXC4H9COCH2 # Reaction 1099 + rate-constant: {A: 6.88e+11, b: 0.0, Ea: 1.448303e+04} +- equation: BTHFRX2 <=> CJCCCGDOGCCCC # Reaction 1100 + rate-constant: {A: 4.88e+13, b: 0.0, Ea: 2.163002e+04} +- equation: CJCCCGDOGCCCC <=> C2H4 + NXC4H9COCH2 # Reaction 1101 + rate-constant: {A: 2.76e+12, b: 0.0, Ea: 2.0674e+04} +- equation: BTHFRX3 <=> CJOCGCCCCGCDC # Reaction 1102 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJOCGCCCCGCDC <=> CH2O + C7H131X3 # Reaction 1103 + rate-constant: {A: 3.79e+13, b: 0.0, Ea: 1.747108e+04} +- equation: BTHFRX3 <=> OJCCCDCCCCC # Reaction 1104 + rate-constant: {A: 2.22e+13, b: 0.0, Ea: 2.958795e+04} +- equation: OJCCCDCCCCC <=> CH2O + C7H131X3 # Reaction 1105 + rate-constant: {A: 1.29e+13, b: 0.424, Ea: 1.904804e+04} +- equation: BTHFRX4 <=> CDCCCGCCCCGOJ # Reaction 1106 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.0951e+04} +- equation: CDCCCGCCCCGOJ <=> AXC3H5 + NXC4H9CHO # Reaction 1107 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.649092e+04} +- equation: BTHFRX4 <=> CDCCOCJCCCC # Reaction 1108 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.161998e+04} +- equation: CDCCOCJCCCC <=> AXC3H5 + NXC4H9CHO # Reaction 1109 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.551099e+04} +- equation: BTHFRX5 <=> CDCOCGCJGC4 # Reaction 1110 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.326888e+04} +- equation: CDCOCGCJGC4 <=> C6H12X1 + CH2CHO # Reaction 1111 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.104207e+04} +- equation: BTHFRX5 <=> ODCCCCJCCCC # Reaction 1112 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.182098e+04} +- equation: ODCCCCJCCCC <=> C6H12X1 + CH2CHO # Reaction 1113 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.978896e+04} +- equation: BTHFRX6 <=> CJCCOCDCCCC # Reaction 1114 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.177294e+04} +- equation: CJCCOCDCCCC => C2H4 + C5H91X1 + CH2O # Reaction 1115 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.535803e+04} +- equation: BTHFRX6 <=> OJCCCCDCCCC # Reaction 1116 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.835492e+04} +- equation: OJCCCCDCCCC <=> CH2O + C7H133X1 # Reaction 1117 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.402892e+04} +- equation: CYCCCDCO + PXC4H9 <=> BTHFRX3 # Reaction 1118 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: BTHFRX6 <=> C2H5 + CYCCCCGOGCDC # Reaction 1119 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX7 <=> C4H8X1 + CYCCCCJO # Reaction 1120 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX7 <=> CH3 + CYCCCCGOGCCDC # Reaction 1121 + rate-constant: {A: 2.651e+09, b: 1.08, Ea: 2.938791e+04} +- equation: BTHFRX8 <=> C3H6 + C5H9OX1 # Reaction 1122 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX9 => 2 C2H4 + CYCCCCJO # Reaction 1123 + rate-constant: {A: 3.579e+12, b: 0.31, Ea: 2.723805e+04} +- equation: BTHFRX2 <=> CYCCCDCGCCCCGO + H # Reaction 1124 + rate-constant: {A: 2.84e+14, b: 0.0, Ea: 3.778489e+04} +- equation: BTHFRX3 <=> CYCCCDCGCCCCGO + H # Reaction 1125 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: BTHFRX3 <=> CYCCDCCGCCCCGO + H # Reaction 1126 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: BTHFRX4 <=> CYCCDCCGCCCCGO + H # Reaction 1127 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: BTHFRX4 <=> CYCDCCCGCCCCGO + H # Reaction 1128 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: CYCDCCCGCCCCGO + H <=> BTHFRX5 # Reaction 1129 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCCGOGCDCCC + H <=> BTHFRX6 # Reaction 1130 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCDCCC + H <=> BTHFRX7 # Reaction 1131 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCDCC + H <=> BTHFRX7 # Reaction 1132 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCDCC + H <=> BTHFRX8 # Reaction 1133 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCCDC + H <=> BTHFRX8 # Reaction 1134 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCCDC + H <=> BTHFRX9 # Reaction 1135 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: BTHFRX5 + H <=> CYCDCCCGCCCCGO + H2 # Reaction 1136 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + OH <=> CYCDCCCGCCCCGO + H2O # Reaction 1137 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + O <=> CYCDCCCGCCCCGO + OH # Reaction 1138 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + CH3 <=> CYCDCCCGCCCCGO + CH4 # Reaction 1139 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + CH3O <=> CYCDCCCGCCCCGO + CH3OH # Reaction 1140 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + H <=> CYCCDCCGCCCCGO + H2 # Reaction 1141 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + OH <=> CYCCDCCGCCCCGO + H2O # Reaction 1142 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + O <=> CYCCDCCGCCCCGO + OH # Reaction 1143 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + CH3 <=> CYCCDCCGCCCCGO + CH4 # Reaction 1144 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + CH3O <=> CYCCDCCGCCCCGO + CH3OH # Reaction 1145 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + H <=> CYCCDCCGCCCCGO + H2 # Reaction 1146 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + OH <=> CYCCDCCGCCCCGO + H2O # Reaction 1147 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + O <=> CYCCDCCGCCCCGO + OH # Reaction 1148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + CH3 <=> CYCCDCCGCCCCGO + CH4 # Reaction 1149 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + CH3O <=> CYCCDCCGCCCCGO + CH3OH # Reaction 1150 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + H <=> CYCCCDCGCCCCGO + H2 # Reaction 1151 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + OH <=> CYCCCDCGCCCCGO + H2O # Reaction 1152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + O <=> CYCCCDCGCCCCGO + OH # Reaction 1153 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + CH3 <=> CYCCCDCGCCCCGO + CH4 # Reaction 1154 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + CH3O <=> CYCCCDCGCCCCGO + CH3OH # Reaction 1155 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1156 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCDCCCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1157 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCDCCCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1158 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCDCCCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1159 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCDCCCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1160 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCDCCCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1161 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1162 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1163 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1164 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1165 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1166 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1167 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1168 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1169 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1170 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1171 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1172 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1173 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCCGOGCDCCC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1174 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCDCCC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1175 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDCCC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1176 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCDCCC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1177 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCDCCC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1178 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCDCCC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1179 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDCCC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1180 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDCC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1181 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCDCC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1182 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDCC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1183 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCDCC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1184 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCDCC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1185 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCDCC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1186 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDCC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1187 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCCDC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1188 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCCDC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1189 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCCDC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1190 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCCDC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1191 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCCDC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1192 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCCDC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1193 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCCDC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1194 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCDC + H <=> CYCCCCGOGCDCJ + H2 # Reaction 1195 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCDC + O <=> CYCCCCGOGCDCJ + OH # Reaction 1196 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDC + OH <=> CYCCCCGOGCDCJ + H2O # Reaction 1197 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCDC + CH3 <=> CYCCCCGOGCDCJ + CH4 # Reaction 1198 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCDC + HO2 <=> CYCCCCGOGCDCJ + H2O2 # Reaction 1199 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCDC + CH3O2 <=> CYCCCCGOGCDCJ + CH3O2H # Reaction 1200 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDC + CH3O <=> CYCCCCGOGCDCJ + CH3OH # Reaction 1201 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDC + H <=> CYCCCCGOGCJCDC + H2 # Reaction 1202 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCDC + O <=> CYCCCCGOGCJCDC + OH # Reaction 1203 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDC + OH <=> CYCCCCGOGCJCDC + H2O # Reaction 1204 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCDC + CH3 <=> CYCCCCGOGCJCDC + CH4 # Reaction 1205 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCDC + HO2 <=> CYCCCCGOGCJCDC + H2O2 # Reaction 1206 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCDC + CH3O2 <=> CYCCCCGOGCJCDC + CH3O2H # Reaction 1207 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDC + CH3O <=> CYCCCCGOGCJCDC + CH3OH # Reaction 1208 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCDCCCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1209 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1210 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCDCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1211 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCJCGOHGCCGC4GO => C6H12X1 + HCOHCO + H # Reaction 1212 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCDCCCGCCCCGO + O <=> HCOHCO + C6H12X1 # Reaction 1213 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1214 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1215 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1216 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1217 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCDCC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1218 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCCDC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1219 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCDC + OH <=> CYCCCCJO + C2H3OH # Reaction 1220 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCDC + OH <=> CYCCCCJO + C3H5OH # Reaction 1221 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCDCCC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1222 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCDCC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1223 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCCDC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1224 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCDC + O <=> C2H5CHO + C2H3CHO # Reaction 1225 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCDC + O <=> C2H5CHO + AXC3H5CHO # Reaction 1226 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: C6H11CHCHO <=> CYCDCCJCGCCCCGO # Reaction 1227 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: C6H11CHCHO <=> C7H131X3 + CO # Reaction 1228 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCDCCJC <=> CYCCCCJO + C4H6 # Reaction 1229 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCCCCGOGCDCJ <=> CYCCCCJO + C2H2 # Reaction 1230 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCCCCGOGCJCDC => CH2O + C2H4 + NXC4H5 # Reaction 1231 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCDCCJCGCCCCGO + H <=> CYCDCCCGCCCCGO # Reaction 1232 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCCCCGO + H <=> CYCCDCCGCCCCGO # Reaction 1233 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCCCCGO + H <=> CYCCCDCGCCCCGO # Reaction 1234 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCDCCC # Reaction 1235 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCCDCC # Reaction 1236 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCCCDC # Reaction 1237 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCJ + H <=> CYCCCCGOGCDC # Reaction 1238 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCJCDC + H <=> CYCCCCGOGCCDC # Reaction 1239 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + O2 <=> BTHFRX2O2 # Reaction 1240 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + O2 <=> BTHFRX3O2 # Reaction 1241 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX4 + O2 <=> BTHFRX4O2 # Reaction 1242 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX5 + O2 <=> BTHFRX5O2 # Reaction 1243 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX6 + O2 <=> BTHFRX6O2 # Reaction 1244 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX7 + O2 <=> BTHFRX7O2 # Reaction 1245 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX8 + O2 <=> BTHFRX8O2 # Reaction 1246 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX9 + O2 <=> BTHFRX9O2 # Reaction 1247 + rate-constant: {A: 8.898e+10, b: 0.23, Ea: -1580.07} +- equation: BTHFRX2 + BTHFRX2O2 <=> 2 BTHFRX2O # Reaction 1248 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX3O2 <=> BTHFRX2O + BTHFRX3O # Reaction 1249 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX4O2 <=> BTHFRX2O + BTHFRX4O # Reaction 1250 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX5O2 <=> BTHFRX2O + BTHFRX5O # Reaction 1251 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX6O2 <=> BTHFRX2O + BTHFRX6O # Reaction 1252 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX7O2 <=> BTHFRX2O + BTHFRX7O # Reaction 1253 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX8O2 <=> BTHFRX2O + BTHFRX8O # Reaction 1254 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX9O2 <=> BTHFRX2O + BTHFRX9O # Reaction 1255 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX2O2 <=> BTHFRX3O + BTHFRX2O # Reaction 1256 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX3O2 <=> 2 BTHFRX3O # Reaction 1257 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX4O2 <=> BTHFRX3O + BTHFRX4O # Reaction 1258 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX5O2 <=> BTHFRX3O + BTHFRX5O # Reaction 1259 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX6O2 <=> BTHFRX3O + BTHFRX6O # Reaction 1260 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX7O2 <=> BTHFRX3O + BTHFRX7O # Reaction 1261 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX8O2 <=> BTHFRX3O + BTHFRX8O # Reaction 1262 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX9O2 <=> BTHFRX3O + BTHFRX9O # Reaction 1263 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX2O2 <=> BTHFRX4O + BTHFRX2O # Reaction 1264 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX3O2 <=> BTHFRX4O + BTHFRX3O # Reaction 1265 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX4O2 <=> 2 BTHFRX4O # Reaction 1266 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX5O2 <=> BTHFRX4O + BTHFRX5O # Reaction 1267 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX6O2 <=> BTHFRX4O + BTHFRX6O # Reaction 1268 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX7O2 <=> BTHFRX4O + BTHFRX7O # Reaction 1269 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX8O2 <=> BTHFRX4O + BTHFRX8O # Reaction 1270 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX9O2 <=> BTHFRX4O + BTHFRX9O # Reaction 1271 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX2O2 <=> BTHFRX5O + BTHFRX2O # Reaction 1272 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX3O2 <=> BTHFRX5O + BTHFRX3O # Reaction 1273 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX4O2 <=> BTHFRX5O + BTHFRX4O # Reaction 1274 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX5O2 <=> 2 BTHFRX5O # Reaction 1275 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX6O2 <=> BTHFRX5O + BTHFRX6O # Reaction 1276 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX7O2 <=> BTHFRX5O + BTHFRX7O # Reaction 1277 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX8O2 <=> BTHFRX5O + BTHFRX8O # Reaction 1278 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX9O2 <=> BTHFRX5O + BTHFRX9O # Reaction 1279 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX2O2 <=> BTHFRX6O + BTHFRX2O # Reaction 1280 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX3O2 <=> BTHFRX6O + BTHFRX3O # Reaction 1281 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX4O2 <=> BTHFRX6O + BTHFRX4O # Reaction 1282 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX5O2 <=> BTHFRX6O + BTHFRX5O # Reaction 1283 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX6O2 <=> 2 BTHFRX6O # Reaction 1284 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX7O2 <=> BTHFRX6O + BTHFRX7O # Reaction 1285 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX8O2 <=> BTHFRX6O + BTHFRX8O # Reaction 1286 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX9O2 <=> BTHFRX6O + BTHFRX9O # Reaction 1287 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX2O2 <=> BTHFRX7O + BTHFRX2O # Reaction 1288 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX3O2 <=> BTHFRX7O + BTHFRX3O # Reaction 1289 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX4O2 <=> BTHFRX7O + BTHFRX4O # Reaction 1290 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX5O2 <=> BTHFRX7O + BTHFRX5O # Reaction 1291 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX6O2 <=> BTHFRX7O + BTHFRX6O # Reaction 1292 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX7O2 <=> 2 BTHFRX7O # Reaction 1293 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX8O2 <=> BTHFRX7O + BTHFRX8O # Reaction 1294 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX9O2 <=> BTHFRX7O + BTHFRX9O # Reaction 1295 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX2O2 <=> BTHFRX8O + BTHFRX2O # Reaction 1296 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX3O2 <=> BTHFRX8O + BTHFRX3O # Reaction 1297 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX4O2 <=> BTHFRX8O + BTHFRX4O # Reaction 1298 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX5O2 <=> BTHFRX8O + BTHFRX5O # Reaction 1299 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX6O2 <=> BTHFRX8O + BTHFRX6O # Reaction 1300 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX7O2 <=> BTHFRX8O + BTHFRX7O # Reaction 1301 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX8O2 <=> 2 BTHFRX8O # Reaction 1302 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX9O2 <=> BTHFRX8O + BTHFRX9O # Reaction 1303 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX2O2 <=> BTHFRX9O + BTHFRX2O # Reaction 1304 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX3O2 <=> BTHFRX9O + BTHFRX3O # Reaction 1305 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX4O2 <=> BTHFRX9O + BTHFRX4O # Reaction 1306 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX5O2 <=> BTHFRX9O + BTHFRX5O # Reaction 1307 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX6O2 <=> BTHFRX9O + BTHFRX6O # Reaction 1308 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX7O2 <=> BTHFRX9O + BTHFRX7O # Reaction 1309 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX8O2 <=> BTHFRX9O + BTHFRX8O # Reaction 1310 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX9O2 <=> 2 BTHFRX9O # Reaction 1311 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + HO2 <=> BTHFRX2O + OH # Reaction 1312 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + HO2 <=> BTHFRX3O + OH # Reaction 1313 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + HO2 <=> BTHFRX4O + OH # Reaction 1314 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + HO2 <=> BTHFRX5O + OH # Reaction 1315 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + HO2 <=> BTHFRX6O + OH # Reaction 1316 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + HO2 <=> BTHFRX7O + OH # Reaction 1317 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + HO2 <=> BTHFRX8O + OH # Reaction 1318 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + HO2 <=> BTHFRX9O + OH # Reaction 1319 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + CH3O2 <=> BTHFRX2O + CH3O # Reaction 1320 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + CH3O2 <=> BTHFRX3O + CH3O # Reaction 1321 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + CH3O2 <=> BTHFRX4O + CH3O # Reaction 1322 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + CH3O2 <=> BTHFRX5O + CH3O # Reaction 1323 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + CH3O2 <=> BTHFRX6O + CH3O # Reaction 1324 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + CH3O2 <=> BTHFRX7O + CH3O # Reaction 1325 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + CH3O2 <=> BTHFRX8O + CH3O # Reaction 1326 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + CH3O2 <=> BTHFRX9O + CH3O # Reaction 1327 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2O2 <=> BTHFX2OOHX6 # Reaction 1328 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 3.065989e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX6 # Reaction 1329 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 3.065989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX3 # Reaction 1330 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX4 # Reaction 1331 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX3 # Reaction 1332 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX4 # Reaction 1333 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX7 # Reaction 1334 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX8 # Reaction 1335 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX7 # Reaction 1336 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX8 # Reaction 1337 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX5 # Reaction 1338 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.665989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX2 # Reaction 1339 + rate-constant: {A: 5.629e+10, b: 0.33, Ea: 2.470005e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX2 # Reaction 1340 + rate-constant: {A: 5.629e+10, b: 0.33, Ea: 2.470005e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX9 # Reaction 1341 + rate-constant: {A: 1.704e+09, b: 0.78, Ea: 2.18499e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX6 # Reaction 1342 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX6 # Reaction 1343 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX4 # Reaction 1344 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX7 # Reaction 1345 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX3 # Reaction 1346 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX8 # Reaction 1347 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX3 # Reaction 1348 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX7 # Reaction 1349 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX5 # Reaction 1350 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.746989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX5 # Reaction 1351 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.746989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX2 # Reaction 1352 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX2 # Reaction 1353 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX2 # Reaction 1354 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX9 # Reaction 1355 + rate-constant: {A: 6.189e+07, b: 1.0, Ea: 2.107003e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX6 # Reaction 1356 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.95999e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX6 # Reaction 1357 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.95999e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX8 # Reaction 1358 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX7 # Reaction 1359 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX6 # Reaction 1360 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX4 # Reaction 1361 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX3 # Reaction 1362 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX5 # Reaction 1363 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.55999e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX2 # Reaction 1364 + rate-constant: {A: 1.287e+07, b: 0.96, Ea: 1.228991e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX9 # Reaction 1365 + rate-constant: {A: 8.904e+07, b: 0.8, Ea: 2.14001e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX8 # Reaction 1366 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX7 # Reaction 1367 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX7 # Reaction 1368 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX4 # Reaction 1369 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX3 # Reaction 1370 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX5 # Reaction 1371 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.778011e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX2 # Reaction 1372 + rate-constant: {A: 2.956e+09, b: 0.04, Ea: 1.43499e+04} +- equation: BTHFRX2O2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1373 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX2O2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1374 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX3O2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1375 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX3O2 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1376 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX4O2 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1377 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX4O2 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1378 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX5O2 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1379 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX6O2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1380 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX6O2 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1381 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX7O2 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1382 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX7O2 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1383 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX8O2 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1384 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX8O2 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1385 + rate-constant: {A: 1.995e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX9O2 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1386 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX2O2 + HO2 <=> BTHFRX2O2H + O2 # Reaction 1387 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX3O2 + HO2 <=> BTHFRX3O2H + O2 # Reaction 1388 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX4O2 + HO2 <=> BTHFRX4O2H + O2 # Reaction 1389 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX5O2 + HO2 <=> BTHFRX5O2H + O2 # Reaction 1390 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX6O2 + HO2 <=> BTHFRX6O2H + O2 # Reaction 1391 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX7O2 + HO2 <=> BTHFRX7O2H + O2 # Reaction 1392 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX8O2 + HO2 <=> BTHFRX8O2H + O2 # Reaction 1393 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX9O2 + HO2 <=> BTHFRX9O2H + O2 # Reaction 1394 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX2O2 + H2O2 <=> BTHFRX3O2H + HO2 # Reaction 1395 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX3O2 + H2O2 <=> BTHFRX3O2H + HO2 # Reaction 1396 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX4O2 + H2O2 <=> BTHFRX4O2H + HO2 # Reaction 1397 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX5O2 + H2O2 <=> BTHFRX5O2H + HO2 # Reaction 1398 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX6O2 + H2O2 <=> BTHFRX6O2H + HO2 # Reaction 1399 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX7O2 + H2O2 <=> BTHFRX7O2H + HO2 # Reaction 1400 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX8O2 + H2O2 <=> BTHFRX8O2H + HO2 # Reaction 1401 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX9O2 + H2O2 <=> BTHFRX9O2H + HO2 # Reaction 1402 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX2O2 + CH3O2 => BTHFRX2O + CH3O + O2 # Reaction 1403 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + CH3O2 => BTHFRX3O + CH3O + O2 # Reaction 1404 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + CH3O2 => BTHFRX4O + CH3O + O2 # Reaction 1405 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + CH3O2 => BTHFRX5O + CH3O + O2 # Reaction 1406 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + CH3O2 => BTHFRX6O + CH3O + O2 # Reaction 1407 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + CH3O2 => BTHFRX7O + CH3O + O2 # Reaction 1408 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX8O2 + CH3O2 => BTHFRX8O + CH3O + O2 # Reaction 1409 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX9O2 + CH3O2 => BTHFRX9O + CH3O + O2 # Reaction 1410 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX2O2 => 2 BTHFRX2O + O2 # Reaction 1411 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX3O2 => BTHFRX2O + BTHFRX3O + O2 # Reaction 1412 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX4O2 => BTHFRX2O + BTHFRX4O + O2 # Reaction 1413 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX5O2 => BTHFRX2O + BTHFRX5O + O2 # Reaction 1414 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX6O2 => BTHFRX2O + BTHFRX6O + O2 # Reaction 1415 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX7O2 => BTHFRX2O + BTHFRX7O + O2 # Reaction 1416 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX8O2 => BTHFRX2O + BTHFRX8O + O2 # Reaction 1417 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX9O2 => BTHFRX2O + BTHFRX9O + O2 # Reaction 1418 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX3O2 => 2 BTHFRX3O + O2 # Reaction 1419 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX4O2 => BTHFRX3O + BTHFRX4O + O2 # Reaction 1420 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX5O2 => BTHFRX3O + BTHFRX5O + O2 # Reaction 1421 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX6O2 => BTHFRX3O + BTHFRX6O + O2 # Reaction 1422 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX7O2 => BTHFRX3O + BTHFRX7O + O2 # Reaction 1423 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX8O2 => BTHFRX3O + BTHFRX8O + O2 # Reaction 1424 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX9O2 => BTHFRX3O + BTHFRX9O + O2 # Reaction 1425 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX4O2 => 2 BTHFRX4O + O2 # Reaction 1426 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX5O2 => BTHFRX4O + BTHFRX5O + O2 # Reaction 1427 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX6O2 => BTHFRX4O + BTHFRX6O + O2 # Reaction 1428 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX7O2 => BTHFRX4O + BTHFRX7O + O2 # Reaction 1429 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX8O2 => BTHFRX4O + BTHFRX8O + O2 # Reaction 1430 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX9O2 => BTHFRX4O + BTHFRX9O + O2 # Reaction 1431 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX5O2 => 2 BTHFRX5O + O2 # Reaction 1432 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX6O2 => BTHFRX5O + BTHFRX6O + O2 # Reaction 1433 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX7O2 => BTHFRX5O + BTHFRX7O + O2 # Reaction 1434 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX8O2 => BTHFRX5O + BTHFRX8O + O2 # Reaction 1435 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX9O2 => BTHFRX5O + BTHFRX9O + O2 # Reaction 1436 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX6O2 => 2 BTHFRX6O + O2 # Reaction 1437 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX7O2 => BTHFRX6O + BTHFRX7O + O2 # Reaction 1438 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX8O2 => BTHFRX6O + BTHFRX8O + O2 # Reaction 1439 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX9O2 => BTHFRX6O + BTHFRX9O + O2 # Reaction 1440 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX7O2 => 2 BTHFRX7O + O2 # Reaction 1441 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + BTHFRX8O2 => BTHFRX7O + BTHFRX8O + O2 # Reaction 1442 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + BTHFRX9O2 => BTHFRX7O + BTHFRX9O + O2 # Reaction 1443 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX8O2 => 2 BTHFRX8O + O2 # Reaction 1444 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX8O2 + BTHFRX9O2 => BTHFRX8O + BTHFRX9O + O2 # Reaction 1445 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX9O2 => 2 BTHFRX9O + O2 # Reaction 1446 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2H => BTHFRX2O + OH # Reaction 1447 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX3O2H => BTHFRX3O + OH # Reaction 1448 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX4O2H => BTHFRX4O + OH # Reaction 1449 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX5O2H => BTHFRX5O + OH # Reaction 1450 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX6O2H => BTHFRX6O + OH # Reaction 1451 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX7O2H => BTHFRX7O + OH # Reaction 1452 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX8O2H => BTHFRX8O + OH # Reaction 1453 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX9O2H => BTHFRX9O + OH # Reaction 1454 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: CH2O + C2H4 + NXC4H9CO <=> BTHFRX2O # Reaction 1455 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + C2H4 + NXC4H9CHO <=> BTHFRX3O # Reaction 1456 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + CH2O + C6H12X1 <=> BTHFRX4O # Reaction 1457 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + C2H4 + NXC4H9CHO <=> BTHFRX5O # Reaction 1458 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: CYCCCCJO + NXC3H7CHO <=> BTHFRX6O # Reaction 1459 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C5H9OX1 + C2H5CHO <=> BTHFRX7O # Reaction 1460 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: CYCCCCJO + C2H4 + CH3CHO <=> BTHFRX8O # Reaction 1461 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C5H9OX1 + C2H4 + CH2O <=> BTHFRX9O # Reaction 1462 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: BTHFX2OOHX3 => BTHFXCEX12 + OH # Reaction 1463 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX3OOHX2 => BTHFXCEX12 + OH # Reaction 1464 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX3OOHX4 => BTHFXCEX12 + OH # Reaction 1465 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX4OOHX3 => BTHFXCEX12 + OH # Reaction 1466 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX4OOHX5 => BTHFXCEX12 + OH # Reaction 1467 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX5OOHX4 => BTHFXCEX12 + OH # Reaction 1468 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX2OOHX6 => BTHFXCEX12 + OH # Reaction 1469 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX6OOHX2 => BTHFXCEX12 + OH # Reaction 1470 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX6OOHX7 => BTHFXCEX12 + OH # Reaction 1471 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX7OOHX6 => BTHFXCEX12 + OH # Reaction 1472 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX7OOHX8 => BTHFXCEX12 + OH # Reaction 1473 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX8OOHX7 => BTHFXCEX12 + OH # Reaction 1474 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX9OOHX8 => BTHFXCEX12 + OH # Reaction 1475 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX2OOHX4 => BTHFXCEX13 + OH # Reaction 1476 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX4OOHX2 => BTHFXCEX13 + OH # Reaction 1477 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX3OOHX5 => BTHFXCEX13 + OH # Reaction 1478 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX5OOHX3 => BTHFXCEX13 + OH # Reaction 1479 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX2OOHX7 => BTHFXCEX13 + OH # Reaction 1480 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX7OOHX2 => BTHFXCEX13 + OH # Reaction 1481 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX3OOHX6 => BTHFXCEX13 + OH # Reaction 1482 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX6OOHX3 => BTHFXCEX13 + OH # Reaction 1483 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX6OOHX8 => BTHFXCEX13 + OH # Reaction 1484 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX8OOHX6 => BTHFXCEX13 + OH # Reaction 1485 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX7OOHX9 => BTHFXCEX13 + OH # Reaction 1486 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX9OOHX7 => BTHFXCEX13 + OH # Reaction 1487 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX2OOHX5 => BTHFXCEX14 + OH # Reaction 1488 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX5OOHX2 => BTHFXCEX14 + OH # Reaction 1489 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX2OOHX8 => BTHFXCEX14 + OH # Reaction 1490 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX8OOHX2 => BTHFXCEX14 + OH # Reaction 1491 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX3OOHX7 => BTHFXCEX14 + OH # Reaction 1492 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX7OOHX3 => BTHFXCEX14 + OH # Reaction 1493 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX4OOHX6 => BTHFXCEX14 + OH # Reaction 1494 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX6OOHX4 => BTHFXCEX14 + OH # Reaction 1495 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX2OOHX9 => BTHFXCEX15 + OH # Reaction 1496 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX9OOHX2 => BTHFXCEX15 + OH # Reaction 1497 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX3OOHX8 => BTHFXCEX15 + OH # Reaction 1498 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX8OOHX3 => BTHFXCEX15 + OH # Reaction 1499 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX4OOHX7 => BTHFXCEX15 + OH # Reaction 1500 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX7OOHX4 => BTHFXCEX15 + OH # Reaction 1501 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX5OOHX6 => BTHFXCEX15 + OH # Reaction 1502 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX6OOHX5 => BTHFXCEX15 + OH # Reaction 1503 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX2OOHX3 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1504 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX2OOHX6 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1505 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX3OOHX2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1506 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX3OOHX4 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1507 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX4OOHX3 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1508 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX4OOHX5 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1509 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX5OOHX4 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1510 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX6OOHX2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1511 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX6OOHX7 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1512 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX7OOHX6 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1513 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX7OOHX8 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1514 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX8OOHX7 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1515 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX9OOHX8 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1516 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX2OOHX4 => CCCCCGDOGOCCDC + OH # Reaction 1517 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX5 => CCCCCGDOGCCCDO + OH # Reaction 1518 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX7 => CYCCCCGDOGO + C4H8X1 + OH # Reaction 1519 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX3OOHX5 => CCCCCGCDOGOCDC + OH # Reaction 1520 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX3OOHX6 => CCCCDCOCCCDO + OH # Reaction 1521 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX4OOHX2 => CCCCCGDCGOCCDO + OH # Reaction 1522 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX5OOHX2 => CCCCCGDOGCCCDO + OH # Reaction 1523 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX5OOHX3 => CCCCCGCDCGOCDO + OH # Reaction 1524 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX6OOHX3 => CYCCCDCO + NXC3H7CHO + OH # Reaction 1525 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX6OOHX8 => CYCCCCGOGCDO + C3H6 + OH # Reaction 1526 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX7OOHX2 => CYCCCCGOGDC + C2H5CHO + OH # Reaction 1527 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX7OOHX9 => CYCCCCGOGCCDO + C2H4 + OH # Reaction 1528 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX8OOHX6 => CYCCCCGOGCDC + CH3CHO + OH # Reaction 1529 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX9OOHX7 => CYCCCCGOGCCDC + CH2O + OH # Reaction 1530 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX3 + O2 => BTHFX2OOHX3O2 # Reaction 1531 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX4 + O2 => BTHFX2OOHX4O2 # Reaction 1532 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX5 + O2 => BTHFX2OOHX5O2 # Reaction 1533 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX6 + O2 => BTHFX2OOHX6O2 # Reaction 1534 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX7 + O2 => BTHFX2OOHX7O2 # Reaction 1535 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX8 + O2 => BTHFX2OOHX8O2 # Reaction 1536 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX9 + O2 => BTHFX2OOHX9O2 # Reaction 1537 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX3OOHX2 + O2 => BTHFX3OOHX2O2 # Reaction 1538 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX3OOHX4 + O2 => BTHFX3OOHX4O2 # Reaction 1539 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX5 + O2 => BTHFX3OOHX5O2 # Reaction 1540 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX6 + O2 => BTHFX3OOHX6O2 # Reaction 1541 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX7 + O2 => BTHFX3OOHX7O2 # Reaction 1542 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX8 + O2 => BTHFX3OOHX8O2 # Reaction 1543 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX2 + O2 => BTHFX4OOHX2O2 # Reaction 1544 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX4OOHX3 + O2 => BTHFX4OOHX3O2 # Reaction 1545 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX5 + O2 => BTHFX4OOHX5O2 # Reaction 1546 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX6 + O2 => BTHFX4OOHX6O2 # Reaction 1547 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX7 + O2 => BTHFX4OOHX7O2 # Reaction 1548 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX2 + O2 => BTHFX5OOHX2O2 # Reaction 1549 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX5OOHX3 + O2 => BTHFX5OOHX3O2 # Reaction 1550 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX4 + O2 => BTHFX5OOHX4O2 # Reaction 1551 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX6 + O2 => BTHFX5OOHX6O2 # Reaction 1552 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX7 + O2 => BTHFX5OOHX7O2 # Reaction 1553 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX2 + O2 => BTHFX6OOHX2O2 # Reaction 1554 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX6OOHX3 + O2 => BTHFX6OOHX3O2 # Reaction 1555 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX4 + O2 => BTHFX6OOHX4O2 # Reaction 1556 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX5 + O2 => BTHFX6OOHX5O2 # Reaction 1557 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX7 + O2 => BTHFX6OOHX7O2 # Reaction 1558 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX8 + O2 => BTHFX6OOHX8O2 # Reaction 1559 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX9 + O2 => BTHFX6OOHX9O2 # Reaction 1560 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX7OOHX2 + O2 => BTHFX7OOHX2O2 # Reaction 1561 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX7OOHX3 + O2 => BTHFX7OOHX3O2 # Reaction 1562 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX4 + O2 => BTHFX7OOHX4O2 # Reaction 1563 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX5 + O2 => BTHFX7OOHX5O2 # Reaction 1564 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX6 + O2 => BTHFX7OOHX6O2 # Reaction 1565 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX8 + O2 => BTHFX7OOHX8O2 # Reaction 1566 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX9 + O2 => BTHFX7OOHX9O2 # Reaction 1567 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX8OOHX2 + O2 => BTHFX8OOHX2O2 # Reaction 1568 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX8OOHX3 + O2 => BTHFX8OOHX3O2 # Reaction 1569 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX8OOHX6 + O2 => BTHFX8OOHX6O2 # Reaction 1570 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX8OOHX7 + O2 => BTHFX8OOHX7O2 # Reaction 1571 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX2 + O2 => BTHFX9OOHX2O2 # Reaction 1572 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX9OOHX6 + O2 => BTHFX9OOHX6O2 # Reaction 1573 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX7 + O2 => BTHFX9OOHX7O2 # Reaction 1574 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX8 + O2 => BTHFX9OOHX8O2 # Reaction 1575 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX3O2 <=> BTHFIKET3 + OH # Reaction 1576 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFX2OOHX4O2 <=> BTHFIKET4 + C4H8X1 + OH # Reaction 1577 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFX2OOHX5O2 <=> BTHFIKET5 + OH # Reaction 1578 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX2OOHX6O2 <=> BTHFIKET6 + C3H6 + OH # Reaction 1579 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX2OOHX7O2 <=> BTHFIKET7 + C2H4 + OH # Reaction 1580 + rate-constant: {A: 1.704e+09, b: 0.78, Ea: 2.18499e+04} +- equation: BTHFX2OOHX8O2 <=> BTHFIKET8 + CH3CHO + OH # Reaction 1581 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFX2OOHX9O2 <=> BTHFIKET9 + CH2O + OH # Reaction 1582 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX6OOHX7O2 <=> BTHFKET6X7 + OH # Reaction 1583 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.8e+04} +- equation: BTHFX9OOHX8O2 <=> BTHFKET9X8 + OH # Reaction 1584 + rate-constant: {A: 1.22e+07, b: 1.6, Ea: 2.79001e+04} +- equation: BTHFX3OOHX4O2 <=> BTHFKET3X4 + OH # Reaction 1585 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX4OOHX3O2 <=> BTHFKET4X3 + OH # Reaction 1586 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX4OOHX5O2 <=> BTHFKET4X5 + OH # Reaction 1587 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX7OOHX6O2 <=> BTHFKET7X6 + OH # Reaction 1588 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX7OOHX8O2 <=> BTHFKET7X8 + OH # Reaction 1589 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX8OOHX7O2 <=> BTHFKET8X7 + OH # Reaction 1590 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX6OOHX2O2 <=> BTHFKET6X2 + OH # Reaction 1591 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.545005e+04} +- equation: BTHFX5OOHX4O2 <=> BTHFKET5X4 + OH # Reaction 1592 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.4e+04} +- equation: BTHFX3OOHX2O2 <=> BTHFKET3X2 + OH # Reaction 1593 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.345005e+04} +- equation: BTHFX9OOHX7O2 <=> BTHFKET9X7 + OH # Reaction 1594 + rate-constant: {A: 2628.0, b: 2.4, Ea: 1.99001e+04} +- equation: BTHFX6OOHX3O2 <=> BTHFKET6X3 + OH # Reaction 1595 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.95e+04} +- equation: BTHFX6OOHX8O2 <=> BTHFKET6X8 + OH # Reaction 1596 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.85e+04} +- equation: BTHFX3OOHX5O2 <=> BTHFKET3X5 + OH # Reaction 1597 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX3OOHX6O2 <=> BTHFKET3X6 + OH # Reaction 1598 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX8OOHX6O2 <=> BTHFKET8X6 + OH # Reaction 1599 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX7OOHX2O2 <=> BTHFKET7X2 + OH # Reaction 1600 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.745005e+04} +- equation: BTHFX4OOHX2O2 <=> BTHFKET4X2 + OH # Reaction 1601 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.745005e+04} +- equation: BTHFX7OOHX9O2 <=> BTHFKET7X9 + OH # Reaction 1602 + rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} +- equation: BTHFX5OOHX2O2 <=> BTHFKET5X2 + OH # Reaction 1603 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.545005e+04} +- equation: BTHFX5OOHX3O2 <=> BTHFKET5X3 + OH # Reaction 1604 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.55e+04} +- equation: BTHFX6OOHX4O2 <=> BTHFKET6X4 + OH # Reaction 1605 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.820005e+04} +- equation: BTHFX6OOHX5O2 <=> BTHFKET6X5 + OH # Reaction 1606 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.820005e+04} +- equation: BTHFX6OOHX9O2 <=> BTHFKET6X9 + OH # Reaction 1607 + rate-constant: {A: 376.8, b: 2.2, Ea: 1.729995e+04} +- equation: BTHFX9OOHX6O2 <=> BTHFKET9X6 + OH # Reaction 1608 + rate-constant: {A: 628.0, b: 2.2, Ea: 1.74001e+04} +- equation: BTHFX3OOHX7O2 <=> BTHFKET3X7 + OH # Reaction 1609 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX4OOHX6O2 <=> BTHFKET4X6 + OH # Reaction 1610 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX7OOHX3O2 <=> BTHFKET7X3 + OH # Reaction 1611 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX8OOHX2O2 <=> BTHFKET8X2 + OH # Reaction 1612 + rate-constant: {A: 1.56e+09, b: 0.0, Ea: 1.56501e+04} +- equation: BTHFX5OOHX6O2 <=> BTHFKET5X6 + OH # Reaction 1613 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.420005e+04} +- equation: BTHFX9OOHX2O2 <=> BTHFKET9X2 + OH # Reaction 1614 + rate-constant: {A: 3.9e+08, b: 0.0, Ea: 2.21501e+04} +- equation: BTHFX8OOHX3O2 <=> BTHFKET8X3 + OH # Reaction 1615 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX3OOHX8O2 <=> BTHFKET3X8 + OH # Reaction 1616 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX4OOHX7O2 <=> BTHFKET4X7 + OH # Reaction 1617 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX7OOHX4O2 <=> BTHFKET7X4 + OH # Reaction 1618 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX7OOHX5O2 <=> BTHFKET7X5 + OH # Reaction 1619 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX5OOHX7O2 <=> BTHFKET5X7 + OH # Reaction 1620 + rate-constant: {A: 7189.0, b: 1.9, Ea: 1.29001e+04} +- equation: BTHFIKET3 => NXC3H7 + CH2CHO + HCCO + CH2O + OH # Reaction 1621 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET4 => CH2CO + CH2O + HCO + OH # Reaction 1622 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET5 => NXC4H9CO + C2H3 + OCHO + OH # Reaction 1623 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET6 => C2H4 + CH2O + CO + HCO + OH # Reaction 1624 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET7 => C2H4 + 2 CH2O + HCCO + OH # Reaction 1625 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET8 => C2H4 + C2H3 + CH2O + CO + OH # Reaction 1626 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET9 => C2H4 + C2H3 + CH2O + CH2CO + OH # Reaction 1627 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X2 => NXC3H7 + 2 CH2CO + CH2O + OH # Reaction 1628 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X4 => NXC4H9CHCO + CH2O + HCO + OH # Reaction 1629 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X5 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1630 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X6 => NXC3H7CHO + CYCCCGDOGCJO + OH # Reaction 1631 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X7 => C2H5CHO + CH2O + CH2CO + C2H3 + OH # Reaction 1632 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X8 => CH3CHO + C2H4 + CYCCCGDOGCJO + OH # Reaction 1633 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X2 => NXC3H7 + 2 CH2CO + CH2O + OH # Reaction 1634 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X3 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1635 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X5 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1636 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X6 => NXC3H7CHO + CYCJCCGDOGCO + OH # Reaction 1637 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X7 => C2H5CHO + CH2O + CH2CO + C2H3 + OH # Reaction 1638 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X2 => NXC4H9CO + C2H4 + CO2 + OH # Reaction 1639 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X3 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1640 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X4 => C6H12X1 + HCO + CO2 + OH # Reaction 1641 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X6 => NXC3H7CHO + CYCJCCCGDOGO + OH # Reaction 1642 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X7 => C2H5CHO + C4H71X4 + CO2 + OH # Reaction 1643 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X2 => NXC3H7 + C2H4 + CH2O + 2 CO + OH # Reaction 1644 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X3 => NXC3H7CO + C2H4 + 2 HCO + OH # Reaction 1645 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X4 => NXC3H7CO + C2H3 + CH2O + HCO + OH # Reaction 1646 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X5 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1647 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X7 => C2H5CHO + CYCCCCGOGCJDO + OH # Reaction 1648 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X8 => CYCCCCJO + CH3CHO + CH2CO + OH # Reaction 1649 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X9 => C2H4 + CH2O + CYCCCCGOGCJDO + OH # Reaction 1650 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X2 => C2H5CO + CH2CO + C2H4 + CH2O + OH # Reaction 1651 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X3 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1652 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X4 => C2H5CO + AXC3H5 + CH2O + HCO + OH # Reaction 1653 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X5 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1654 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X6 => CYCCCCJO + C4H6O2XLUMP + OH # Reaction 1655 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X8 => CYCCCCGOGCCJDO + CH3CHO + OH # Reaction 1656 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X9 => C5H9OX1 + CH2CO + CH2O + OH # Reaction 1657 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X2 => CH3COCH2 + CH2CO + C2H4 + CH2O + OH # Reaction 1658 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X3 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1659 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X6 => C4H6O2XLUMP + CYCCCCJO + OH # Reaction 1660 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X7 => C5H9OX1 + CH3CO + HCO + OH # Reaction 1661 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X2 => 2 C2H4 + CH2CO + CH2O + HCO + OH # Reaction 1662 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X6 => C4H6O2XLUMP + CYCCCCJO + OH # Reaction 1663 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X7 => C5H9OX1 + CH2CHO + HCO + OH # Reaction 1664 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X8 => CYCCCCJO + C2H4 + 2 HCO + OH # Reaction 1665 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFXCEX12 + OH => NXC4H9CHO + C2H3CO + H2O # Reaction 1666 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX13 + OH => C7H131X3 + CO2 + H2O # Reaction 1667 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX14 + OH => PXC4H9 + 2 CH2CO + H2O # Reaction 1668 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX15 + OH => C4H8X1 + CH2CO + CH2CHO + H2O # Reaction 1669 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX12 + HO2 => NXC4H9CHO + C2H3CO + H2O2 # Reaction 1670 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX13 + HO2 => C7H131X3 + CO2 + H2O2 # Reaction 1671 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX14 + HO2 => PXC4H9 + 2 CH2CO + H2O2 # Reaction 1672 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX15 + HO2 => C4H8X1 + CH2CO + CH2CHO + H2O2 # Reaction 1673 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: C5H8O2XLUMP + O2 <=> C5H7O2XLUMP + HO2 # Reaction 1674 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: C5H8O2XLUMP + OH <=> C5H7O2XLUMP + H2O # Reaction 1675 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: C5H8O2XLUMP + H <=> C5H7O2XLUMP + H2 # Reaction 1676 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C5H8O2XLUMP + O <=> C5H7O2XLUMP + OH # Reaction 1677 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C5H8O2XLUMP + HO2 <=> C5H7O2XLUMP + H2O2 # Reaction 1678 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C5H8O2XLUMP + CH3 <=> C5H7O2XLUMP + CH4 # Reaction 1679 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C5H8O2XLUMP + CH3O <=> C5H7O2XLUMP + CH3OH # Reaction 1680 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: C5H8O2XLUMP + CH3O2 <=> C5H7O2XLUMP + CH3O2H # Reaction 1681 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C5H7O2XLUMP => C2H4 + CH2CO + HCO # Reaction 1682 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C4H6O2XLUMP + O2 <=> C4H5O2XLUMP + HO2 # Reaction 1683 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: C4H6O2XLUMP + OH <=> C4H5O2XLUMP + H2O # Reaction 1684 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: C4H6O2XLUMP + H <=> C4H5O2XLUMP + H2 # Reaction 1685 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C4H6O2XLUMP + O <=> C4H5O2XLUMP + OH # Reaction 1686 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C4H6O2XLUMP + HO2 <=> C4H5O2XLUMP + H2O2 # Reaction 1687 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C4H6O2XLUMP + CH3 <=> C4H5O2XLUMP + CH4 # Reaction 1688 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C4H6O2XLUMP + CH3O <=> C4H5O2XLUMP + CH3OH # Reaction 1689 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: C4H6O2XLUMP + CH3O2 <=> C4H5O2XLUMP + CH3O2H # Reaction 1690 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C4H5O2XLUMP => CH2CHO + CH2CO # Reaction 1691 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C8H13O2XLUMP => C5H10X1 + CH2CO + HCO # Reaction 1692 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: CCCCCGDOGOCCDC + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1693 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDOGOCCDC + OH <=> C8H13O2XLUMP + H2O # Reaction 1694 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDOGOCCDC + H <=> C8H13O2XLUMP + H2 # Reaction 1695 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDOGOCCDC + O <=> C8H13O2XLUMP + OH # Reaction 1696 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDOGOCCDC + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1697 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDOGOCCDC + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1698 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDOGOCCDC + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1699 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDOGOCCDC + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1700 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGCDOGOCDC + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1701 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGCDOGOCDC + OH <=> C8H13O2XLUMP + H2O # Reaction 1702 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGCDOGOCDC + H <=> C8H13O2XLUMP + H2 # Reaction 1703 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGCDOGOCDC + O <=> C8H13O2XLUMP + OH # Reaction 1704 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGCDOGOCDC + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1705 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGCDOGOCDC + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1706 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGCDOGOCDC + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1707 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGCDOGOCDC + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1708 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCDCOCCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1709 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCDCOCCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1710 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCDCOCCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1711 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCDCOCCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1712 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCDCOCCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1713 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCDCOCCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1714 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCDCOCCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1715 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCDCOCCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1716 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGDCGOCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1717 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDCGOCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1718 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDCGOCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1719 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDCGOCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1720 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDCGOCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1721 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDCGOCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1722 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDCGOCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1723 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDCGOCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1724 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGDOGCCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1725 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDOGCCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1726 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDOGCCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1727 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDOGCCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1728 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDOGCCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1729 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDOGCCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1730 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDOGCCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1731 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDOGCCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1732 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGCDCGOCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1733 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGCDCGOCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1734 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGCDCGOCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1735 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGCDCGOCDO + O <=> C8H13O2XLUMP + OH # Reaction 1736 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGCDCGOCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1737 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGCDCGOCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1738 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGCDCGOCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1739 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGCDCGOCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1740 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CYCCCCGDOGO + H <=> CYCJCCCGDOGO + H2 # Reaction 1741 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGDOGO + O <=> CYCJCCCGDOGO + OH # Reaction 1742 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGDOGO + OH <=> CYCJCCCGDOGO + H2O # Reaction 1743 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGDOGO + CH3 <=> CYCJCCCGDOGO + CH4 # Reaction 1744 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGDOGO + HO2 <=> CYCJCCCGDOGO + H2O2 # Reaction 1745 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGDOGO + CH3O2 <=> CYCJCCCGDOGO + CH3O2H # Reaction 1746 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGDOGO + CH3O <=> CYCJCCCGDOGO + CH3OH # Reaction 1747 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCGDOGCO + H <=> CYCJCCGDOGCO + H2 # Reaction 1748 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCGDOGCO + O <=> CYCJCCGDOGCO + OH # Reaction 1749 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCGDOGCO + OH <=> CYCJCCGDOGCO + H2O # Reaction 1750 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCGDOGCO + CH3 <=> CYCJCCGDOGCO + CH4 # Reaction 1751 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCGDOGCO + HO2 <=> CYCJCCGDOGCO + H2O2 # Reaction 1752 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O2 <=> CYCJCCGDOGCO + CH3O2H # Reaction 1753 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O <=> CYCJCCGDOGCO + CH3OH # Reaction 1754 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCGDOGCO + H <=> CYCCCGDOGCJO + H2 # Reaction 1755 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCGDOGCO + O <=> CYCCCGDOGCJO + OH # Reaction 1756 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCGDOGCO + OH <=> CYCCCGDOGCJO + H2O # Reaction 1757 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCGDOGCO + CH3 <=> CYCCCGDOGCJO + CH4 # Reaction 1758 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCGDOGCO + HO2 <=> CYCCCGDOGCJO + H2O2 # Reaction 1759 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O2 <=> CYCCCGDOGCJO + CH3O2H # Reaction 1760 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O <=> CYCCCGDOGCJO + CH3OH # Reaction 1761 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCJCCCGDOGO <=> CH2CO + CH2CHO # Reaction 1762 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCJCCGDOGCO <=> CH2CO + CH2CHO # Reaction 1763 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCGDOGCJO <=> C2H4 + CO + HCO # Reaction 1764 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCDO + H <=> CYCCCCGOGCJDO + H2 # Reaction 1765 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGCDO + O <=> CYCCCCGOGCJDO + OH # Reaction 1766 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDO + OH <=> CYCCCCGOGCJDO + H2O # Reaction 1767 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGCDO + CH3 <=> CYCCCCGOGCJDO + CH4 # Reaction 1768 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGCDO + HO2 <=> CYCCCCGOGCJDO + H2O2 # Reaction 1769 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDO + CH3O2 <=> CYCCCCGOGCJDO + CH3O2H # Reaction 1770 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDO + CH3O <=> CYCCCCGOGCJDO + CH3OH # Reaction 1771 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDO + H <=> CYCCCCGOGCCJDO + H2 # Reaction 1772 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGCCDO + O <=> CYCCCCGOGCCJDO + OH # Reaction 1773 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDO + OH <=> CYCCCCGOGCCJDO + H2O # Reaction 1774 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGCCDO + CH3 <=> CYCCCCGOGCCJDO + CH4 # Reaction 1775 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGCCDO + HO2 <=> CYCCCCGOGCCJDO + H2O2 # Reaction 1776 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDO + CH3O2 <=> CYCCCCGOGCCJDO + CH3O2H # Reaction 1777 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDO + CH3O <=> CYCCCCGOGCCJDO + CH3OH # Reaction 1778 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCJDO => CH2O + HCCO + C2H4 # Reaction 1779 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCCJDO <=> CYCCCCJO + CH2CO # Reaction 1780 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGDC + H <=> CYCCCCGOGDCJ + H2 # Reaction 1781 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGDC + O <=> CYCCCCGOGDCJ + OH # Reaction 1782 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGDC + OH <=> CYCCCCGOGDCJ + H2O # Reaction 1783 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGDC + CH3 <=> CYCCCCGOGDCJ + CH4 # Reaction 1784 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGDC + HO2 => CYCCCCGOGDCJ + H2O2 # Reaction 1785 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGDC + CH3O2 => CYCCCCGOGDCJ + CH3O2H # Reaction 1786 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGDC + CH3O <=> CYCCCCGOGDCJ + CH3OH # Reaction 1787 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGDCJ <=> NXC4H5 + CH2O # Reaction 1788 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CJCCCGDOGCCCC + O2 <=> OOE4X1O2 # Reaction 1789 + rate-constant: {A: 8.898e+10, b: 0.23, Ea: -1580.07} +- equation: ODCCCCJCCCC + O2 <=> OOE1X4O2 # Reaction 1790 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: OOE4X1O2 <=> OOE4X1D + HO2 # Reaction 1791 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: OOE1X4O2 <=> OOE1X3D + HO2 # Reaction 1792 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: OOE4X1D + OH => PXC3H4 + CO + PXC4H9 + H2O # Reaction 1793 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: OOE1X3D + OH => CO + NXC3H7 + C4H6 + H2O # Reaction 1794 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: OOE4X1O2 <=> OOE4X1OOHX3 # Reaction 1795 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: OOE1X4O2 <=> OOE1X4OOHX2 # Reaction 1796 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: OOE4X1OOHX3 + O2 <=> OOE4X1OOHX3O2 # Reaction 1797 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: OOE1X4OOHX2 + O2 <=> OOE1X4OOHX2O2 # Reaction 1798 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: OOE4X1OOHX3O2 <=> OOE4XKET13 + OH # Reaction 1799 + rate-constant: {A: 2628.0, b: 2.4, Ea: 1.99001e+04} +- equation: OOE1X4OOHX2O2 <=> OOE1XKET42 + OH # Reaction 1800 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: OOE1XKET42 <=> NXC4H9COCH2 + 2 HCO + OH # Reaction 1801 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: OOE4XKET13 <=> NXC4H9CO + C3H4O2 + OH # Reaction 1802 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: C3H4O2 + OH <=> CH2CO + HCO + H2O # Reaction 1803 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: BTHFX2OOHX3O2 <=> DHFX34X2OOH + HO2 # Reaction 1804 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX4O2 <=> DHFX34X2OOH + HO2 # Reaction 1805 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX4O2 <=> DHFX45X2OOH + HO2 # Reaction 1806 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX5O2 <=> DHFX45X2OOH + HO2 # Reaction 1807 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX3OOHX4O2 <=> DHFX45X3OOH + HO2 # Reaction 1808 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX3OOHX5O2 <=> DHFX45X3OOH + HO2 # Reaction 1809 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX4OOHX2O2 <=> DHFX23X4OOH + HO2 # Reaction 1810 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX4OOHX3O2 <=> DHFX23X4OOH + HO2 # Reaction 1811 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX3O2 <=> DHFX23X5OOH + HO2 # Reaction 1812 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX3O2 <=> DHFX34X5OOH + HO2 # Reaction 1813 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX4O2 <=> DHFX34X5OOH + HO2 # Reaction 1814 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: DHFX34X2OOH <=> DHFX34X2O + OH # Reaction 1815 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX45X2OOH <=> DHFX45X2O + OH # Reaction 1816 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX45X3OOH <=> DHFX45X3O + OH # Reaction 1817 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX23X4OOH <=> DHFX23X4O + OH # Reaction 1818 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX23X5OOH <=> DHFX23X5O + OH # Reaction 1819 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX34X5OOH <=> DHFX34X5O + OH # Reaction 1820 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX34X2O # Reaction 1821 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX45X2O # Reaction 1822 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX45X3O # Reaction 1823 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX23X4O # Reaction 1824 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX23X5O # Reaction 1825 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX34X5O # Reaction 1826 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated_prblem_with_trans.yaml b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated_prblem_with_trans.yaml new file mode 100644 index 0000000..eab494a --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/chem_annotated_prblem_with_trans.yaml @@ -0,0 +1,10825 @@ +generator: ck2yaml +input-files: [Base_2BTHF.chmech, Base_2BTHF.chthermo, Base_2BTHF.chtrans] +cantera-version: 2.6.0 +date: Wed, 21 Feb 2024 08:46:55 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, O, N, Ar, He] + species: [BTHFX2, N2, H, O2, O, OH, H2, H2O, AR, HE, HO2, H2O2, CO, CO2, + HCO, C, CH, TXCH2, CH3, CH2O, HCCO, C2H, CH2CO, C2H2, SXCH2, CH3OH, + CH2OH, CH3O, CH4, CH3O2, C2H3, C2H4, C2H5, HCCOH, CH2CHO, CH3CHO, H2C2, + C2H5O, NXC3H7, C2H6, C3H8, C3H6, C3H3, PXC3H4, AXC3H4, SXC3H5, NXC4H3, + C2H3CHO, AXC3H5, C2O, C4H4, C3H2, C3H2O, C4H2, IXC4H3, TXC3H5, C3H5O, + C4H, C8H2, C6H2, C4H6, NXC4H5, IXC4H5, A1XC6H6, OCHO, HOCHO, HOCH2O, + CH3O2H, O2CHO, HO2CHO, C2H4O2H, C2H3O1X2, CH3CO, C2H4OH, CH3CO2, C2H5O2, + CH3CO3, CH3CO3H, HOC2H4O2, C2H5OH, CH3CHOH, CYCCCCJO, THFXC4H8O, CYCCCJCO, + CYCCCGO2GCO, CYCCCGO2HGCO, CYCCCDCO, CYCCDCCO, C3H6CHOX1, C4H7O1X4, + CYCCJCDCO, CYCCCGOHGCJO, HCOHCO, C2H3CHCHO, SXC3H5CHO, CYC3H5GCHOG, + SXC3H5CO, C5H9OX5, MTHFX2, C5H9OX4, C5H9OX3, C5H9OX2, C5H9OX1, C4H8X1, + CH3COCH3, CJCCOCDC, C2H3OCH2, OJCCCCDC, C4H71X4, CJCOCGDCGC, CH3COCH2, + CJCCCGDOGC, CJOCGCGCDC, C4H71X3, OJCCCDCC, C4H72X1, CDCCCGCGOJ, CDCCOCJC, + CDCOCGCJGC, ODCCCCJC, C4H7O, CYCCCDCGCGO, CYCCDCCGCGO, CYCDCCCGCGO, + CYCDCCJCGCGO, CYCJCGOHGCCGCGO, C3H5CHCHO, C7H14X1, C7H131X3, PXC4H9, + C7H133X1, C5H91X1, C6H12X1, C5H10X1, C5H91X3, C2H3OH, CH2CCH2OH, C3H5OH, + IXC4H7OH, NXC4H9CHO, NXC4H9CO, AXC3H5CHO, AXC3H5CO, NXC4H9COCH3, NXC4H9COCH2, + NXC3H7CHO, NXC3H7CO, C2H5CHO, C2H5CO, C4H7CHO1X4, C4H7CO1X4, C2H3CO, + SXC4H9, PXC4H9O2, SXC4H9O2, C4H8OOH1X2, C4H8OOH1X3, C4H8OOH1X4, C4H8OOH2X1, + C4H8OOH2X3, C4H8OOH2X4, C4H8X2, C4H8O1X2, C4H8O1X3, C4H8O1X4, C4H8O2X3, + C4H8OOH1X1, C4H8OOH2X2, C2H5COCH3, C4H8OOH1X2O2, C4H8OOH1X3O2, C4H8OOH1X4O2, + C4H8OOH2X1O2, C4H8OOH2X3O2, C4H8OOH2X4O2, NC4KET12, NC4KET13, NC4KET14, + NC4KET21, NC4KET23, NC4KET24, CH2CH2CHO, BTHFRX2, BTHFRX3, BTHFRX4, + BTHFRX5, BTHFRX6, BTHFRX7, BTHFRX8, BTHFRX9, CJCOCGDCGCCCC, CJCCCGDOGCCCC, + CJOCGCCCCGCDC, OJCCCDCCCCC, CDCCCGCCCCGOJ, CDCCOCJCCCC, CDCOCGCJGC4, + ODCCCCJCCCC, CJCCOCDCCCC, OJCCCCDCCCC, CYCCCCGOGCDC, CYCCCCGOGCCDC, + CYCCCDCGCCCCGO, CYCCDCCGCCCCGO, CYCDCCCGCCCCGO, CYCCCCGOGCDCCC, CYCCCCGOGCCDCC, + CYCCCCGOGCCCDC, CYCDCCJCGCCCCGO, CYCCCCGOGCDCCJC, CYCCCCGOGCDCJ, CYCCCCGOGCJCDC, + CYCJCGOHGCCGC4GO, C6H11CHCHO, BTHFRX2O2, BTHFRX3O2, BTHFRX4O2, BTHFRX5O2, + BTHFRX6O2, BTHFRX7O2, BTHFRX8O2, BTHFRX9O2, BTHFRX2O, BTHFRX3O, BTHFRX4O, + BTHFRX5O, BTHFRX6O, BTHFRX7O, BTHFRX8O, BTHFRX9O, BTHFX2OOHX6, BTHFX7OOHX6, + BTHFX2OOHX3, BTHFX3OOHX4, BTHFX4OOHX3, BTHFX5OOHX4, BTHFX6OOHX7, BTHFX7OOHX8, + BTHFX8OOHX7, BTHFX9OOHX8, BTHFX4OOHX5, BTHFX3OOHX2, BTHFX6OOHX2, BTHFX7OOHX9, + BTHFX3OOHX6, BTHFX8OOHX6, BTHFX2OOHX4, BTHFX2OOHX7, BTHFX5OOHX3, BTHFX6OOHX8, + BTHFX6OOHX3, BTHFX9OOHX7, BTHFX2OOHX5, BTHFX3OOHX5, BTHFX4OOHX2, BTHFX5OOHX2, + BTHFX7OOHX2, BTHFX6OOHX9, BTHFX4OOHX6, BTHFX9OOHX6, BTHFX2OOHX8, BTHFX3OOHX7, + BTHFX5OOHX6, BTHFX6OOHX4, BTHFX7OOHX3, BTHFX6OOHX5, BTHFX8OOHX2, BTHFX2OOHX9, + BTHFX3OOHX8, BTHFX4OOHX7, BTHFX5OOHX7, BTHFX7OOHX4, BTHFX8OOHX3, BTHFX7OOHX5, + BTHFX9OOHX2, CYCCCCGDCCCCGO, BTHFRX2O2H, BTHFRX3O2H, BTHFRX4O2H, BTHFRX5O2H, + BTHFRX6O2H, BTHFRX7O2H, BTHFRX8O2H, BTHFRX9O2H, BTHFXCEX12, BTHFXCEX13, + BTHFXCEX14, BTHFXCEX15, CCCCCGDOGOCCDC, CCCCCGDOGCCCDO, CYCCCCGDOGO, + CCCCCGCDOGOCDC, CCCCDCOCCCDO, CCCCCGDCGOCCDO, CCCCCGCDCGOCDO, CYCCCCGOGCDO, + CYCCCCGOGDC, CYCCCCGOGCCDO, BTHFX2OOHX3O2, BTHFX2OOHX4O2, BTHFX2OOHX5O2, + BTHFX2OOHX6O2, BTHFX2OOHX7O2, BTHFX2OOHX8O2, BTHFX2OOHX9O2, BTHFX3OOHX2O2, + BTHFX3OOHX4O2, BTHFX3OOHX5O2, BTHFX3OOHX6O2, BTHFX3OOHX7O2, BTHFX3OOHX8O2, + BTHFX4OOHX2O2, BTHFX4OOHX3O2, BTHFX4OOHX5O2, BTHFX4OOHX6O2, BTHFX4OOHX7O2, + BTHFX5OOHX2O2, BTHFX5OOHX3O2, BTHFX5OOHX4O2, BTHFX5OOHX6O2, BTHFX5OOHX7O2, + BTHFX6OOHX2O2, BTHFX6OOHX3O2, BTHFX6OOHX4O2, BTHFX6OOHX5O2, BTHFX6OOHX7O2, + BTHFX6OOHX8O2, BTHFX6OOHX9O2, BTHFX7OOHX2O2, BTHFX7OOHX3O2, BTHFX7OOHX4O2, + BTHFX7OOHX5O2, BTHFX7OOHX6O2, BTHFX7OOHX8O2, BTHFX7OOHX9O2, BTHFX8OOHX2O2, + BTHFX8OOHX3O2, BTHFX8OOHX6O2, BTHFX8OOHX7O2, BTHFX9OOHX2O2, BTHFX9OOHX6O2, + BTHFX9OOHX7O2, BTHFX9OOHX8O2, BTHFIKET3, BTHFIKET4, BTHFIKET5, BTHFIKET6, + BTHFIKET7, BTHFIKET8, BTHFIKET9, BTHFKET6X7, BTHFKET9X8, BTHFKET3X4, + BTHFKET4X3, BTHFKET4X5, BTHFKET7X6, BTHFKET7X8, BTHFKET8X7, BTHFKET6X2, + BTHFKET5X4, BTHFKET3X2, BTHFKET9X7, BTHFKET6X3, BTHFKET6X8, BTHFKET3X5, + BTHFKET3X6, BTHFKET8X6, BTHFKET7X2, BTHFKET4X2, BTHFKET7X9, BTHFKET5X2, + BTHFKET5X3, BTHFKET6X4, BTHFKET6X5, BTHFKET6X9, BTHFKET9X6, BTHFKET3X7, + BTHFKET4X6, BTHFKET7X3, BTHFKET8X2, BTHFKET5X6, BTHFKET9X2, BTHFKET8X3, + BTHFKET3X8, BTHFKET4X7, BTHFKET7X4, BTHFKET7X5, BTHFKET5X7, NXC4H9CHCO, + CYCCCGDOGCJO, CYCJCCGDOGCO, CYCJCCCGDOGO, C5H8O2XLUMP, CYCCCCGOGCJDO, + C4H6O2XLUMP, CYCCCCGOGCCJDO, C5H7O2XLUMP, C4H5O2XLUMP, C8H13O2XLUMP, + CYCCCGDOGCO, CYCCCCGOGDCJ, OOE4X1O2, OOE1X4O2, OOE4X1D, OOE1X3D, OOE4X1OOHX3, + OOE1X4OOHX2, OOE4X1OOHX3O2, OOE1X4OOHX2O2, OOE4XKET13, OOE1XKET42, C3H4O2, + DHFX34X2OOH, DHFX45X2OOH, DHFX45X3OOH, DHFX23X4OOH, DHFX23X5OOH, DHFX34X5OOH, + DHFX34X2O, DHFX45X2O, DHFX45X3O, DHFX23X4O, DHFX23X5O, DHFX34X5O] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: BTHFX2 + composition: {C: 8, H: 16, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-9.95096427, 0.123702277, -8.90492585e-05, 3.19299101e-08, -4.52260415e-12, + -3.64557449e+04, 78.6782051] + - [27.1266031, 0.0369058018, -1.26644577e-05, 1.9709855e-09, -1.14561014e-13, + -4.91393848e+04, -120.093229] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 393.465 + diameter: 6.761 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 97.53 + diameter: 3.621 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22, + 2.54736599e+04, -0.446682853] + - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22, + 2.54736599e+04, -0.446682914] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 107.4 + diameter: 3.458 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15, + 2.92175791e+04, 4.78433864] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3381.53812, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3718.85774, 5.70164073] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14, + -950.158922, -3.20502331] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 38.0 + diameter: 2.92 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 572.4 + diameter: 2.605 +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153488] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.9153489] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 10.2 + diameter: 2.576 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, + 264.018485, 3.7166622] + - [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16, + 31.0206839, 2.95767672] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 107.4 + diameter: 3.458 +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12, + -1.77025821e+04, 3.43505074] + - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14, + -1.78617877e+04, 2.91615662] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 107.4 + diameter: 3.458 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13, + -1.4344086e+04, 3.50840928] + - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14, + -1.41518724e+04, 7.81868772] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 98.1 + diameter: 3.65 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13, + -4.83719697e+04, 9.90105222] + - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14, + -4.8759166e+04, 2.27163806] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 244.0 + diameter: 3.763 +- name: HCO + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12, + 3839.56496, 3.39437243] + - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14, + 4011.91815, 9.79834492] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 498.0 + diameter: 3.59 +- name: C + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.55423955, -3.21537724e-04, 7.33792245e-07, -7.32234889e-10, 2.66521446e-13, + 8.54438832e+04, 4.53130848] + - [2.49266888, 4.79889284e-05, -7.2433502e-08, 3.74291029e-11, -4.87277893e-15, + 8.54512953e+04, 4.80150373] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.48981665, 3.23835541e-04, -1.68899065e-06, 3.16217327e-09, -1.40609067e-12, + 7.07972934e+04, 2.08401108] + - [2.87846473, 9.70913681e-04, 1.44445655e-07, -1.30687849e-10, 1.76079383e-14, + 7.10124364e+04, 5.48497999] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 +- name: TXCH2 + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.76267867, 9.68872143e-04, 2.79489841e-06, -3.85091153e-09, 1.68741719e-12, + 4.60040401e+04, 1.56253185] + - [2.87410113, 3.65639292e-03, -1.40894597e-06, 2.60179549e-10, -1.87727567e-14, + 4.6263604e+04, 6.17119324] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 144.0 + diameter: 3.8 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12, + 1.6422716e+04, 1.6735354] + - [2.9781206, 5.797852e-03, -1.97558e-06, 3.072979e-10, -1.7917416e-14, + 1.6509513e+04, 4.7224799] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 144.0 + diameter: 3.8 +- name: CH2O + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [4.79372315, -9.90833369e-03, 3.73220008e-05, -3.79285261e-08, 1.31772652e-11, + -1.43089567e+04, 0.6028129] + - [1.76069008, 9.20000082e-03, -4.42258813e-06, 1.00641212e-09, -8.8385564e-14, + -1.39958323e+04, 13.656323] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 498.0 + diameter: 3.59 +- name: HCCO + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.2517214, 0.017655021, -2.3729101e-05, 1.7275759e-08, -5.0664811e-12, + 2.0059449e+04, 12.490417] + - [5.6282058, 4.0853401e-03, -1.5934547e-06, 2.8626052e-10, -1.9407832e-14, + 1.9327215e+04, -3.9302595] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 150.0 + diameter: 2.5 +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.88965733, 0.0134099611, -2.84769501e-05, 2.94791045e-08, -1.09331511e-11, + 6.68393932e+04, 6.22296438] + - [3.16780652, 4.75221902e-03, -1.83787077e-06, 3.04190252e-10, -1.7723277e-14, + 6.7121065e+04, 6.63589475] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 209.0 + diameter: 4.1 +- name: CH2CO + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.1358363, 0.0181188721, -1.73947474e-05, 9.34397568e-09, -2.01457615e-12, + -7042.91804, 12.215648] + - [4.51129732, 9.00359745e-03, -4.16939635e-06, 9.23345882e-10, -7.94838201e-14, + -7551.05311, 0.632247205] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 436.0 + diameter: 3.97 +- name: C2H2 + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.808681094, 0.0233615629, -3.55171815e-05, 2.80152437e-08, -8.50072974e-12, + 2.64289807e+04, 13.9397051] + - 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data: + - [-5.53123957, 0.124283756, -9.6218859e-05, 3.64445631e-08, -5.35637784e-12, + -3.84943907e+04, 56.7086393] + - [32.816491, 0.0304893553, -1.03009263e-05, 1.5873569e-09, -9.16576737e-14, + -5.10352722e+04, -147.152097] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 700.625 + diameter: 6.562 +- name: DHFX34X5OOH + composition: {C: 8, H: 14, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-6.80985182, 0.128922679, -1.03201563e-04, 4.05504004e-08, -6.19413046e-12, + -3.80288473e+04, 64.0740218] + - [32.5767898, 0.0300856385, -1.0035243e-05, 1.53331334e-09, -8.80200368e-14, + -5.06223219e+04, -144.359823] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 700.625 + diameter: 6.562 +- name: DHFX34X2O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.17547344, 0.0947065819, -5.4662407e-05, 1.33297872e-08, -9.26837456e-13, 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1.66329514e-09, -9.6934825e-14, + -2.65171048e+04, -122.293941] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 655.895 + diameter: 6.32 +- name: DHFX23X4O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-4.35840726, 0.107823638, -7.81543797e-05, 2.82537471e-08, -4.06718525e-12, + -1.6590662e+04, 53.3955725] + - [28.594391, 0.0311884387, -1.08290307e-05, 1.69860763e-09, -9.92686588e-14, + -2.79668685e+04, -123.533249] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 655.895 + diameter: 6.32 +- name: DHFX23X5O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-1.60634439, 0.0950548481, -5.81281914e-05, 1.57340612e-08, -1.33227348e-12, + -2.04948719e+04, 40.4506826] + - [28.886159, 0.0312888618, -1.0942706e-05, 1.7247403e-09, -1.01134656e-13, + -3.17224859e+04, -125.781918] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 655.895 + diameter: 6.32 +- name: DHFX34X5O + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [-2.06780683, 0.0979252401, -5.73763241e-05, 1.31185989e-08, -4.69001454e-13, + -2.74268594e+04, 54.1094177] + - [31.8119744, 0.0294785268, -1.04738968e-05, 1.66828255e-09, -9.8539815e-14, + -4.00826633e+04, -131.345118] + note: '000000' + transport: + model: gas + geometry: atom + well-depth: 655.895 + diameter: 6.32 + +reactions: +- equation: H + O2 <=> O + OH # Reaction 1 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.528609e+04} +- equation: O + H2 <=> H + OH # Reaction 2 + duplicate: true + rate-constant: {A: 3.818e+12, b: 0.0, Ea: 7947.9} +- equation: O + H2 <=> H + OH # Reaction 3 + duplicate: true + rate-constant: {A: 8.792e+14, b: 0.0, Ea: 1.916993e+04} +- equation: H2 + OH <=> H2O + H # Reaction 4 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3429.97} +- equation: 2 OH <=> O + H2O # Reaction 5 + rate-constant: {A: 3.34e+04, b: 2.42, Ea: -1929.97} +- equation: H2 + M <=> 2 H + M # Reaction 6 + type: three-body + rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438002e+05} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, HE: 0.0, CO: 1.9, CO2: 3.8} +- equation: H2 + AR <=> 2 H + AR # Reaction 7 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438002e+05} +- equation: H2 + HE <=> 2 H + HE # Reaction 8 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 1.0438002e+05} +- equation: 2 O + M <=> O2 + M # Reaction 9 + type: three-body + rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, HE: 0.0, CO: 1.9, CO2: 3.8} +- equation: 2 O + AR <=> O2 + AR # Reaction 10 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0} +- equation: 2 O + HE <=> O2 + HE # Reaction 11 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1788.0} +- equation: O + H + M <=> OH + M # Reaction 12 + type: three-body + rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.75, HE: 0.75, CO: 1.9, CO2: 3.8} +- equation: H2O + M <=> H + OH + M # Reaction 13 + type: three-body + rate-constant: {A: 6.064e+27, b: -3.322, Ea: 1.2078991e+05} + efficiencies: {N2: 2.0, O2: 1.5, H2: 3.0, H2O: 0.0, HE: 1.1, CO: 1.9, + CO2: 3.8} +- equation: 2 H2O <=> H + OH + H2O # Reaction 14 + rate-constant: {A: 1.006e+26, b: -2.44, Ea: 1.2017997e+05} +- equation: H + O2 (+M) <=> HO2 (+M) # Reaction 15 + type: falloff + low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.86} + high-P-rate-constant: {A: 4.651e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {O2: 0.78, H2: 2.0, H2O: 14.0, AR: 0.67, HE: 0.8, CO: 1.9, + CO2: 3.8} +- equation: HO2 + H <=> H2 + O2 # Reaction 16 + rate-constant: {A: 2.75e+06, b: 2.09, Ea: -1451.0} + note: FCCHECK/ 0.5 1e-30 0.5 1e+30 0 0 +- equation: HO2 + H <=> 2 OH # Reaction 17 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 294.93} +- equation: HO2 + O <=> O2 + OH # Reaction 18 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -723.95} +- equation: HO2 + OH <=> H2O + O2 # Reaction 19 + rate-constant: {A: 2.89e+13, b: 0.0, Ea: -496.89} +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 20 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.198207e+04} +- equation: 2 HO2 <=> H2O2 + O2 # Reaction 21 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3} +- equation: H2O2 (+M) <=> 2 OH (+M) # Reaction 22 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 4.875e+04} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.874904e+04} + Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {N2: 1.5, O2: 1.2, H2: 3.7, H2O: 7.5, HE: 0.65, H2O2: 7.7, + CO: 2.8, CO2: 1.6} +- equation: H2O2 + H <=> H2O + OH # Reaction 23 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3969.89} + note: FCCHECK/ 0.57 1e-30 0.43 1e+30 0 0 +- equation: H2O2 + H <=> HO2 + H2 # Reaction 24 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.05} +- equation: H2O2 + O <=> OH + HO2 # Reaction 25 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3969.89} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 26 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.12} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 27 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7270.08} +- equation: CO + O (+M) <=> CO2 (+M) # Reaction 28 + type: falloff + low-P-rate-constant: {A: 1.55e+24, b: -2.79, Ea: 4192.16} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2385.28} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6} +- equation: CO + OH <=> CO2 + H # Reaction 29 + duplicate: true + rate-constant: {A: 7.046e+04, b: 2.053, Ea: -355.64} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CO + OH <=> CO2 + H # Reaction 30 + duplicate: true + rate-constant: {A: 5.757e+12, b: -0.664, Ea: 331.74} +- equation: CO + O2 <=> CO2 + O # Reaction 31 + rate-constant: {A: 1.05e+12, b: 0.0, Ea: 4.770005e+04} +- equation: CO + HO2 <=> CO2 + OH # Reaction 32 + rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.794264e+04} +- equation: HCO + H <=> CO + H2 # Reaction 33 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO + OH # Reaction 34 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO2 + H # Reaction 35 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + OH <=> CO + H2O # Reaction 36 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} +- equation: HCO + M <=> CO + H + M # Reaction 37 + type: three-body + rate-constant: {A: 4.748e+11, b: 0.659, Ea: 1.48738e+04} + efficiencies: {H2: 2.0, H2O: 0.0, CO: 1.75, CO2: 3.6} +- equation: HCO + O2 <=> CO + HO2 # Reaction 38 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} +- equation: C + OH <=> CO + H # Reaction 39 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C + O2 <=> CO + O # Reaction 40 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 576.0} +- equation: CH + H <=> C + H2 # Reaction 41 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: CH + O <=> CO + H # Reaction 42 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: CH + OH <=> HCO + H # Reaction 43 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2 <=> TXCH2 + H # Reaction 44 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3109.46} +- equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 45 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.34} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.46} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH + H2O <=> CH2O + H # Reaction 46 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -755.26} +- equation: CH + O2 <=> HCO + O # Reaction 47 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO (+M) <=> HCCO (+M) # Reaction 48 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1935.95} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH + CO2 <=> HCO + CO # Reaction 49 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.579111e+04} +- equation: CO + H2 (+M) <=> CH2O (+M) # Reaction 50 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.43499e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.960086e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: HCO + H (+M) <=> CH2O (+M) # Reaction 51 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 425.43} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.52} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + H (+M) <=> CH3 (+M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1598.95} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + O <=> HCO + H # Reaction 53 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + OH <=> CH2O + H # Reaction 54 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + OH <=> CH + H2O # Reaction 55 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 2999.52} +- equation: TXCH2 + H2 <=> H + CH3 # Reaction 56 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7229.92} +- equation: TXCH2 + O2 => CO2 + 2 H # Reaction 57 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + O2 <=> CH2O + O # Reaction 58 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + O2 => OH + H + CO # Reaction 59 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1500.96} +- equation: TXCH2 + HO2 <=> CH2O + OH # Reaction 60 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + C <=> C2H + H # Reaction 61 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: TXCH2 + CO (+M) <=> CH2CO (+M) # Reaction 62 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7096.08} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.04} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: TXCH2 + CH <=> C2H2 + H # Reaction 63 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 TXCH2 <=> C2H2 + H2 # Reaction 64 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 1.194312e+04} +- equation: 2 TXCH2 => C2H2 + 2 H # Reaction 65 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 1.098948e+04} +- equation: SXCH2 + N2 <=> TXCH2 + N2 # Reaction 66 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 599.9} +- equation: SXCH2 + AR <=> TXCH2 + AR # Reaction 67 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 599.9} +- equation: SXCH2 + H <=> CH + H2 # Reaction 68 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O <=> CO + H2 # Reaction 69 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O <=> HCO + H # Reaction 70 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + OH <=> CH2O + H # Reaction 71 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2 <=> CH3 + H # Reaction 72 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O2 <=> H + OH + CO # Reaction 73 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + O2 <=> CO + H2O # Reaction 74 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2O (+M) <=> CH3OH (+M) # Reaction 75 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5040.63} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1144.84} + Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 1.018e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: SXCH2 + H2O <=> TXCH2 + H2O # Reaction 76 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: SXCH2 + H2O => H2 + CH2O # Reaction 77 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -934.51} +- equation: SXCH2 + CO <=> TXCH2 + CO # Reaction 78 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: SXCH2 + CO2 <=> TXCH2 + CO2 # Reaction 79 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: SXCH2 + CO2 <=> CH2O + CO # Reaction 80 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2O + H (+M) <=> CH2OH (+M) # Reaction 81 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6529.64} + high-P-rate-constant: {A: 5.4e+11, b: 0.45, Ea: 3599.43} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2O + H (+M) <=> CH3O (+M) # Reaction 82 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5559.27} + high-P-rate-constant: {A: 5.4e+11, b: 0.45, Ea: 2600.38} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2O + H <=> HCO + H2 # Reaction 83 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2741.4} +- equation: CH2O + O <=> HCO + OH # Reaction 84 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3539.67} +- equation: CH2O + OH <=> HCO + H2O # Reaction 85 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -446.94} +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 86 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4.0e+04} +- equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 87 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 1.200048e+04} +- equation: CH2O + CH <=> CH2CO + H # Reaction 88 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -516.25} +- equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 89 + type: falloff + low-P-rate-constant: {A: 3.47e+38, b: -6.3, Ea: 5074.09} + high-P-rate-constant: {A: 6.92e+13, b: 0.18, Ea: 0.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 3.0, + C2H6: 3.0} +- equation: CH3 + O <=> CH2O + H # Reaction 90 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + O => H + H2 + CO # Reaction 91 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + OH (+M) <=> CH3OH (+M) # Reaction 92 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3140.54} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1331.26} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH3 + OH <=> TXCH2 + H2O # Reaction 93 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5420.65} +- equation: CH3 + OH => H2 + CH2O # Reaction 94 + rate-constant: {A: 8.0e+09, b: 0.0, Ea: -1754.3} +- equation: CH3 + OH <=> SXCH2 + H2O # Reaction 95 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1417.3} +- equation: CH3 + O2 <=> CH3O + O # Reaction 96 + rate-constant: {A: 1.38e+13, b: 0.0, Ea: 3.052103e+04} +- equation: CH3 + O2 <=> CH2O + OH # Reaction 97 + rate-constant: {A: 5.87e+11, b: 0.0, Ea: 1.384082e+04} +- equation: CH3 + O2 (+M) <=> CH3O2 (+M) # Reaction 98 + type: falloff + low-P-rate-constant: {A: 3.82e+31, b: -4.89, Ea: 3432.12} + high-P-rate-constant: {A: 1.01e+08, b: 1.63, Ea: 0.0} + Troe: {A: 0.045, T3: 880.1, T1: 2.5e+09, T2: 1.786e+09} +- equation: CH3O2 + CH3 <=> 2 CH3O # Reaction 99 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -1199.81} +- equation: 2 CH3O2 => 2 CH3O + O2 # Reaction 100 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.46} +- equation: CH3O2 + HO2 => CH3O + OH + O2 # Reaction 101 + rate-constant: {A: 2.47e+11, b: 0.0, Ea: -1570.27} +- equation: CH3O2 + CH2O => CH3O + OH + HCO # Reaction 102 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.167065e+04} +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 103 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HO2 <=> CH4 + O2 # Reaction 104 + rate-constant: {A: 3.61e+12, b: 0.0, Ea: 0.0} +- equation: CH3 + H2O2 <=> CH4 + HO2 # Reaction 105 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5179.25} +- equation: CH3 + C <=> C2H2 + H # Reaction 106 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH <=> C2H3 + H # Reaction 107 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HCO <=> CH4 + CO # Reaction 108 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + CH2O <=> CH4 + HCO # Reaction 109 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5860.42} +- equation: CH3 + TXCH2 <=> C2H4 + H # Reaction 110 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3 + SXCH2 <=> C2H4 + H # Reaction 111 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -571.22} +- equation: 2 CH3 <=> C2H5 + H # Reaction 112 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 1.05999e+04} +- equation: CH3O + H (+M) <=> CH3OH (+M) # Reaction 113 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 1.407983e+04} + high-P-rate-constant: {A: 2.43e+12, b: 0.52, Ea: 50.19} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH3O + H <=> CH2OH + H # Reaction 114 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1924.0} +- equation: CH3O + H <=> CH2O + H2 # Reaction 115 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + H <=> CH3 + OH # Reaction 116 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -109.94} +- equation: CH3O + H <=> SXCH2 + H2O # Reaction 117 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1070.75} +- equation: CH3O + O <=> CH2O + OH # Reaction 118 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + OH <=> CH2O + H2O # Reaction 119 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 120 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3530.11} +- equation: CH2OH + H (+M) <=> CH3OH (+M) # Reaction 121 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5081.26} + high-P-rate-constant: {A: 1.06e+12, b: 0.5, Ea: 86.04} + Troe: {A: 0.6, T3: 100.0, T1: 9000.0, T2: 1.0e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: CH2OH + H <=> CH2O + H2 # Reaction 122 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + H <=> CH3 + OH # Reaction 123 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -284.42} +- equation: CH2OH + H <=> SXCH2 + H2O # Reaction 124 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 609.46} +- equation: CH2OH + O <=> CH2O + OH # Reaction 125 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + OH <=> CH2O + H2O # Reaction 126 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 127 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 901.05} +- equation: CH4 + H <=> CH3 + H2 # Reaction 128 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 1.08413e+04} +- equation: CH4 + O <=> CH3 + OH # Reaction 129 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8599.43} +- equation: CH4 + OH <=> CH3 + H2O # Reaction 130 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3119.02} +- equation: CH4 + CH <=> C2H4 + H # Reaction 131 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH4 + TXCH2 <=> 2 CH3 # Reaction 132 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8269.6} +- equation: CH4 + SXCH2 <=> 2 CH3 # Reaction 133 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -571.22} +- equation: CH3OH + H <=> CH2OH + H2 # Reaction 134 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4870.94} +- equation: CH3OH + H <=> CH3O + H2 # Reaction 135 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4870.94} +- equation: CH3OH + O <=> CH2OH + OH # Reaction 136 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3099.9} +- equation: CH3OH + O <=> CH3O + OH # Reaction 137 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5000.0} +- equation: CH3OH + OH <=> CH2OH + H2O # Reaction 138 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -841.3} +- equation: CH3OH + OH <=> CH3O + H2O # Reaction 139 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1500.96} +- equation: CH3OH + CH3 <=> CH2OH + CH4 # Reaction 140 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9940.25} +- equation: CH3OH + CH3 <=> CH3O + CH4 # Reaction 141 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9940.25} +- equation: C2H + H (+M) <=> C2H2 (+M) # Reaction 142 + type: falloff + low-P-rate-constant: {A: 2.6e+33, b: -4.8, Ea: 1900.1} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H + O <=> CH + CO # Reaction 143 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + OH <=> H + HCCO # Reaction 144 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + O2 <=> HCO + CO # Reaction 145 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.26} +- equation: C2H + H2 <=> C2H2 + H # Reaction 146 + rate-constant: {A: 3.31e+06, b: 2.26, Ea: 901.05} +- equation: HCCO + H <=> SXCH2 + CO # Reaction 147 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O <=> H + 2 CO # Reaction 148 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O2 <=> OH + 2 CO # Reaction 149 + rate-constant: {A: 4.2e+10, b: 0.0, Ea: 853.25} +- equation: HCCO + CH <=> C2H2 + CO # Reaction 150 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + TXCH2 <=> C2H3 + CO # Reaction 151 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 HCCO <=> C2H2 + 2 CO # Reaction 152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 153 + type: falloff + low-P-rate-constant: {A: 6.34e+31, b: -4.66, Ea: 3781.07} + high-P-rate-constant: {A: 1.71e+10, b: 1.27, Ea: 2707.93} + Troe: {A: 0.2122, T3: 1.0, T1: -1.0212e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H2 + O <=> HCCO + H # Reaction 154 + rate-constant: {A: 8.1e+06, b: 2.0, Ea: 1900.1} + note: FCCHECK/ 0.2122 -10212 0 1 0 1 +- equation: C2H2 + O <=> TXCH2 + CO # Reaction 155 + rate-constant: {A: 1.25e+07, b: 2.0, Ea: 1900.1} +- equation: C2H + OH <=> C2H2 + O # Reaction 156 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + OH <=> C2H + H2O # Reaction 157 + rate-constant: {A: 2.63e+06, b: 2.14, Ea: 1.706023e+04} +- equation: C2H2 + OH <=> HCCOH + H # Reaction 158 + rate-constant: {A: 2.41e+06, b: 2.0, Ea: 1.271272e+04} +- equation: C2H2 + OH <=> CH2CO + H # Reaction 159 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: C2H2 + OH <=> CH3 + CO # Reaction 160 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: CH2CO + H <=> HCCO + H2 # Reaction 161 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 7999.52} +- equation: CH2CO + H <=> CH3 + CO # Reaction 162 + rate-constant: {A: 1.5e+09, b: 1.38, Ea: 614.24} +- equation: CH2CO + O <=> HCCO + OH # Reaction 163 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 7999.52} +- equation: CH2CO + O <=> TXCH2 + CO2 # Reaction 164 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.38} +- equation: CH2CO + OH <=> HCCO + H2O # Reaction 165 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2000.48} +- equation: HCCOH + H <=> CH2CO + H # Reaction 166 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + H (+M) <=> C2H4 (+M) # Reaction 167 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3319.79} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 279.64} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 168 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + O <=> CH2CHO # Reaction 169 + rate-constant: {A: 1.03e+13, b: 0.21, Ea: -427.82} +- equation: C2H3 + OH <=> C2H2 + H2O # Reaction 170 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 171 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: C2H3 + O2 <=> CH2CHO + O # Reaction 172 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: C2H3 + O2 <=> HCO + CH2O # Reaction 173 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: CH2CHO <=> CH2CO + H # Reaction 174 + rate-constant: {A: 1.32e+34, b: -6.57, Ea: 4.945746e+04} +- equation: CH2CHO <=> CH3 + CO # Reaction 175 + rate-constant: {A: 6.51e+34, b: -6.87, Ea: 4.719407e+04} +- equation: CH2CHO + O <=> CH2O + HCO # Reaction 176 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: CH2CHO + O2 => OH + CO + CH2O # Reaction 177 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: CH2CHO + O2 => OH + 2 HCO # Reaction 178 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: CH2CHO + H <=> CH3 + HCO # Reaction 179 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + H <=> CH2CO + H2 # Reaction 180 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + OH <=> H2O + CH2CO # Reaction 181 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2CHO + OH <=> HCO + CH2OH # Reaction 182 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: CH3 + HCO <=> CH3CHO # Reaction 183 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHO + O <=> CH2CHO + OH # Reaction 184 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: CH3CHO + H <=> CH2CHO + H2 # Reaction 185 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: CH3CHO + H => CH3 + CO + H2 # Reaction 186 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: CH3CHO + O => CH3 + CO + OH # Reaction 187 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: CH3CHO + O2 => CH3 + CO + HO2 # Reaction 188 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.914914e+04} +- equation: CH3CHO + OH => CH3 + CO + H2O # Reaction 189 + rate-constant: {A: 2.34e+10, b: 0.73, Ea: -1113.77} +- equation: CH3CHO + HO2 => CH3 + CO + H2O2 # Reaction 190 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1924e+04} +- equation: CH3CHO + CH3 => CH3 + CO + CH4 # Reaction 191 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.17} +- equation: C2H4 (+M) <=> H2C2 + H2 (+M) # Reaction 192 + type: falloff + low-P-rate-constant: {A: 7.0e+50, b: -9.31, Ea: 9.989962e+04} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.880019e+04} + Troe: {A: 0.735, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 193 + type: falloff + low-P-rate-constant: {A: 2.03e+39, b: -6.64, Ea: 5769.6} + high-P-rate-constant: {A: 1.37e+09, b: 1.46, Ea: 1355.16} + Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 194 + rate-constant: {A: 1.27e+05, b: 2.75, Ea: 1.164914e+04} +- equation: C2H4 + O <=> CH2CHO + H # Reaction 195 + rate-constant: {A: 7.66e+09, b: 0.88, Ea: 1140.06} +- equation: C2H4 + O <=> TXCH2 + CH2O # Reaction 196 + rate-constant: {A: 7.15e+04, b: 2.47, Ea: 929.73} +- equation: C2H4 + O <=> CH3 + HCO # Reaction 197 + rate-constant: {A: 3.89e+08, b: 1.36, Ea: 886.71} +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 198 + rate-constant: {A: 0.131, b: 4.2, Ea: -860.42} +- equation: C2H4 + OH <=> C2H5O # Reaction 199 + rate-constant: {A: 3.75e+36, b: -7.8, Ea: 7060.23} +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 200 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9199.33} +- equation: C2H4 + CH3 (+M) <=> NXC3H7 (+M) # Reaction 201 + type: falloff + low-P-rate-constant: {A: 3.0e+63, b: -14.6, Ea: 1.816922e+04} + high-P-rate-constant: {A: 2.55e+06, b: 1.6, Ea: 5700.29} + Troe: {A: 0.1894, T3: 277.0, T1: 8748.0, T2: 7891.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 202 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6684.99} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1579.83} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 203 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H5 + CH3 <=> C2H4 + CH4 # Reaction 204 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: 2920.65} +- equation: C2H5 + O <=> C2H5O # Reaction 205 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: C2H5O <=> CH3 + CH2O # Reaction 206 + rate-constant: {A: 1.32e+20, b: -2.02, Ea: 2.075048e+04} +- equation: C2H5O <=> CH3CHO + H # Reaction 207 + rate-constant: {A: 5.45e+15, b: -0.69, Ea: 2.222992e+04} +- equation: C2H5O + O2 <=> CH3CHO + HO2 # Reaction 208 + rate-constant: {A: 2.29e+10, b: 0.0, Ea: 874.76} +- equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 209 + rate-constant: {A: 1.92e+07, b: 1.02, Ea: -2033.94} +- equation: C3H8 (+M) <=> C2H5 + CH3 (+M) # Reaction 210 + type: falloff + low-P-rate-constant: {A: 5.64e+74, b: -15.74, Ea: 9.871893e+04} + high-P-rate-constant: {A: 1.29e+37, b: -5.84, Ea: 9.738767e+04} + Troe: {A: 0.31, T3: 50.0, T1: 3000.0, T2: 9000.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H6 (+M) <=> 2 CH3 (+M) # Reaction 211 + type: falloff + low-P-rate-constant: {A: 3.72e+65, b: -13.14, Ea: 1.0157983e+05} + high-P-rate-constant: {A: 1.88e+50, b: -9.72, Ea: 1.0734226e+05} + Troe: {A: 0.39, T3: 100.0, T1: 1900.0, T2: 6000.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C2H6 + H <=> C2H5 + H2 # Reaction 212 + rate-constant: {A: 1.7e+05, b: 2.7, Ea: 5740.92} +- equation: C2H6 + O <=> C2H5 + OH # Reaction 213 + rate-constant: {A: 31.7, b: 3.8, Ea: 3130.98} +- equation: C2H6 + OH <=> C2H5 + H2O # Reaction 214 + rate-constant: {A: 1.61e+06, b: 2.22, Ea: 740.92} +- equation: C2H6 + SXCH2 <=> C2H5 + CH3 # Reaction 215 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -549.71} +- equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 216 + rate-constant: {A: 8.43e+14, b: 0.0, Ea: 2.225621e+04} +- equation: NXC3H7 + O <=> C2H5 + CH2O # Reaction 217 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: NXC3H7 + H (+M) <=> C3H8 (+M) # Reaction 218 + type: falloff + low-P-rate-constant: {A: 4.42e+61, b: -13.55, Ea: 1.135755e+04} + high-P-rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.315, T3: 369.0, T1: 3285.0, T2: 6667.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: NXC3H7 + OH <=> C3H6 + H2O # Reaction 219 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: NXC3H7 + CH3 <=> C3H6 + CH4 # Reaction 220 + rate-constant: {A: 3.31e+12, b: 0.0, Ea: -769.6} +- equation: C3H6 + H (+M) <=> NXC3H7 (+M) # Reaction 221 + type: falloff + low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.48} + high-P-rate-constant: {A: 3.06e+14, b: -0.37, Ea: 4032.03} + Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.8097e+04} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: NXC3H7 + O2 <=> C3H6 + HO2 # Reaction 222 + rate-constant: {A: 3.7e+16, b: -1.63, Ea: 3417.78} +- equation: C3H8 + H <=> NXC3H7 + H2 # Reaction 223 + rate-constant: {A: 0.058, b: 4.71, Ea: 6211.76} +- equation: C3H8 + O <=> NXC3H7 + OH # Reaction 224 + rate-constant: {A: 2.35, b: 4.09, Ea: 2545.41} +- equation: C3H8 + OH <=> NXC3H7 + H2O # Reaction 225 + rate-constant: {A: 5.36e+06, b: 2.01, Ea: 365.68} +- equation: C3H8 + CH3 <=> NXC3H7 + CH4 # Reaction 226 + rate-constant: {A: 0.903, b: 3.65, Ea: 7153.44} +- equation: C3H8 + HO2 <=> NXC3H7 + H2O2 # Reaction 227 + rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391013e+04} +- equation: C2H2 + M <=> H2C2 + M # Reaction 228 + type: three-body + rate-constant: {A: 2.45e+15, b: -0.64, Ea: 4.969885e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: H2C2 + O2 <=> TXCH2 + CO2 # Reaction 229 + rate-constant: {A: 3.3e+12, b: 0.0, Ea: 0.0} +- equation: H2C2 + O2 <=> 2 HCO # Reaction 230 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + SXCH2 <=> C3H3 + H # Reaction 231 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + H <=> C2H2 + CH3 # Reaction 232 + rate-constant: {A: 3.46e+12, b: 0.44, Ea: 5463.67} +- equation: AXC3H4 + H <=> C2H2 + CH3 # Reaction 233 + rate-constant: {A: 8.95e+13, b: -0.02, Ea: 1.125e+04} +- equation: C2H2 + CH3 <=> SXC3H5 # Reaction 234 + rate-constant: {A: 7.45e+43, b: -10.13, Ea: 1.852294e+04} +- equation: C2H2 + C2H <=> NXC4H3 # Reaction 235 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + HCCO <=> C3H3 + CO # Reaction 236 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2999.52} +- equation: C2H3 + H2O2 <=> C2H4 + HO2 # Reaction 237 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: C2H3 + HCO <=> C2H4 + CO # Reaction 238 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + HCO <=> C2H3CHO # Reaction 239 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 240 + rate-constant: {A: 9.03e+12, b: 0.0, Ea: -764.82} +- equation: C3H6 <=> C2H3 + CH3 # Reaction 241 + rate-constant: {A: 4.04e+42, b: -7.67, Ea: 1.1183078e+05} +- equation: C2H3 + CH3 <=> AXC3H5 + H # Reaction 242 + rate-constant: {A: 1.93e+18, b: -1.25, Ea: 7669.69} +- equation: AXC3H5 + H <=> C3H6 # Reaction 243 + rate-constant: {A: 5.93e+54, b: -11.76, Ea: 2.354924e+04} +- equation: C2H + CH3 <=> C3H3 + H # Reaction 244 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: C2O + H <=> CH + CO # Reaction 245 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + O <=> 2 CO # Reaction 246 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + OH <=> H + 2 CO # Reaction 247 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: C2O + O2 <=> O + 2 CO # Reaction 248 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + CH3 <=> C2H4 + CO # Reaction 249 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + OH <=> C2O + H2O # Reaction 250 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCCO + OH <=> 2 HCO # Reaction 251 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CO + OH <=> CH2OH + CO # Reaction 252 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + TXCH2 <=> C2H4 + CO # Reaction 253 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CO + TXCH2 <=> HCCO + CH3 # Reaction 254 + rate-constant: {A: 3.6e+13, b: 0.0, Ea: 1.099904e+04} +- equation: CH2CO + CH3 <=> C2H5 + CO # Reaction 255 + rate-constant: {A: 9.0e+10, b: 0.0, Ea: 0.0} +- equation: CH2CO + CH3 <=> HCCO + CH4 # Reaction 256 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 1.299952e+04} +- equation: CH2CHO + CH3 <=> C2H5 + HCO # Reaction 257 + rate-constant: {A: 4.9e+14, b: -0.5, Ea: 0.0} +- equation: C2H4 + C2H <=> C4H4 + H # Reaction 258 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 259 + rate-constant: {A: 4.22e+13, b: 0.0, Ea: 6.210086e+04} +- equation: C2H4 + O2 => CH3 + CO2 + H # Reaction 260 + rate-constant: {A: 4.9e+12, b: 0.42, Ea: 7.580067e+04} +- equation: C2H5 + HCO <=> C2H6 + CO # Reaction 261 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H6 + O2 # Reaction 262 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 263 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C2H5 + HO2 <=> C2H5O + OH # Reaction 264 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} +- equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 265 + rate-constant: {A: 261.0, b: 3.37, Ea: 1.5913e+04} +- equation: C3H2 + O <=> C3H2O # Reaction 266 + rate-constant: {A: 1.36e+14, b: 0.0, Ea: 0.0} +- equation: C3H2 + OH <=> C2H2 + HCO # Reaction 267 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + O2 <=> HCCO + CO + H # Reaction 268 + rate-constant: {A: 1.25e+11, b: 0.0, Ea: 999.04} +- equation: C3H2 + CH <=> C4H2 + H # Reaction 269 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + TXCH2 <=> NXC4H3 + H # Reaction 270 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2 + CH3 <=> C4H4 + H # Reaction 271 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H2 + HCCO <=> NXC4H3 + CO # Reaction 272 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H + HCO <=> C3H2O # Reaction 273 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H2O + H <=> C2H2 + HCO # Reaction 274 + rate-constant: {A: 3.46e+12, b: 0.44, Ea: 5463.67} +- equation: C3H2O + H => C2H + CO + H2 # Reaction 275 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2404.4} +- equation: C3H2O + O => C2H + CO + OH # Reaction 276 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1809.27} +- equation: C3H2O + O2 => C2H + CO + HO2 # Reaction 277 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.914914e+04} +- equation: C3H2O + OH => C2H + CO + H2O # Reaction 278 + rate-constant: {A: 2.34e+10, b: 0.73, Ea: -1113.77} +- equation: C3H2O + HO2 => C2H + CO + H2O2 # Reaction 279 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.1924e+04} +- equation: C3H2O + CH3 => C2H + CO + CH4 # Reaction 280 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5920.17} +- equation: C3H2 + H (+M) <=> C3H3 (+M) # Reaction 281 + type: falloff + low-P-rate-constant: {A: 2.8e+30, b: -3.86, Ea: 3319.79} + high-P-rate-constant: {A: 1.02e+13, b: 0.27, Ea: 279.64} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C3H3 + H <=> C3H2 + H2 # Reaction 282 + rate-constant: {A: 1.1e+10, b: 1.13, Ea: 1.392925e+04} +- equation: C3H3 + H <=> PXC3H4 # Reaction 283 + rate-constant: {A: 7.94e+29, b: -5.06, Ea: 4861.38} +- equation: C3H3 + H <=> AXC3H4 # Reaction 284 + rate-constant: {A: 3.16e+29, b: -5.0, Ea: 4710.8} +- equation: C3H3 + OH <=> C2H3CHO # Reaction 285 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: C3H3 + OH <=> C2H4 + CO # Reaction 286 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: C3H3 + OH <=> C3H2 + H2O # Reaction 287 + rate-constant: {A: 1.13e+05, b: 2.28, Ea: 2466.54} +- equation: C3H3 + OH <=> CH2O + C2H2 # Reaction 288 + rate-constant: {A: 1.88e+36, b: -7.8, Ea: 7060.23} +- equation: C3H3 + O <=> C3H2O + H # Reaction 289 + rate-constant: {A: 1.38e+14, b: 0.0, Ea: 0.0} +- equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 290 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.96} +- equation: C3H3 + HO2 <=> OH + CO + C2H3 # Reaction 291 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> AXC3H4 + O2 # Reaction 292 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> PXC3H4 + O2 # Reaction 293 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + O2 <=> CH3 + HCO + CO # Reaction 294 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 4.192878e+04} +- equation: C3H3 + HCO <=> AXC3H4 + CO # Reaction 295 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + HCO <=> PXC3H4 + CO # Reaction 296 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + CH <=> IXC4H3 + H # Reaction 297 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + TXCH2 <=> C4H4 + H # Reaction 298 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H4 <=> PXC3H4 # Reaction 299 + rate-constant: {A: 7.76e+39, b: -7.8, Ea: 7.844646e+04} +- equation: AXC3H4 + H <=> PXC3H4 + H # Reaction 300 + rate-constant: {A: 2.47e+15, b: -0.33, Ea: 6436.42} +- equation: AXC3H4 + H <=> AXC3H5 # Reaction 301 + rate-constant: {A: 2.01e+49, b: -10.77, Ea: 1.962237e+04} +- equation: AXC3H4 + H <=> TXC3H5 # Reaction 302 + rate-constant: {A: 6.7e+42, b: -12.46, Ea: 1.635994e+04} +- equation: PXC3H4 + H <=> TXC3H5 # Reaction 303 + rate-constant: {A: 8.83e+52, b: -12.36, Ea: 1.644598e+04} +- equation: PXC3H4 + H <=> SXC3H5 # Reaction 304 + rate-constant: {A: 1.53e+49, b: -11.97, Ea: 1.414436e+04} +- equation: PXC3H4 + H <=> C3H3 + H2 # Reaction 305 + rate-constant: {A: 8.5e+04, b: 2.7, Ea: 5740.92} +- equation: PXC3H4 + O <=> C3H3 + OH # Reaction 306 + rate-constant: {A: 4.49e+07, b: 1.92, Ea: 5690.73} +- equation: PXC3H4 + OH <=> C3H3 + H2O # Reaction 307 + rate-constant: {A: 8.05e+05, b: 2.22, Ea: 740.92} +- equation: PXC3H4 + CH3 <=> C3H3 + CH4 # Reaction 308 + rate-constant: {A: 4.22e+14, b: 0.0, Ea: 2.225621e+04} +- equation: PXC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 309 + rate-constant: {A: 130.0, b: 3.37, Ea: 1.5913e+04} +- equation: AXC3H4 + H <=> C3H3 + H2 # Reaction 310 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.223948e+04} +- equation: AXC3H4 + OH <=> C3H3 + H2O # Reaction 311 + rate-constant: {A: 0.131, b: 4.2, Ea: -860.42} +- equation: AXC3H4 + CH3 <=> C3H3 + CH4 # Reaction 312 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9199.33} +- equation: AXC3H4 + HO2 <=> C3H3 + H2O2 # Reaction 313 + rate-constant: {A: 9.76e+10, b: 0.12, Ea: 2.336998e+04} +- equation: AXC3H4 + O <=> CH2CO + TXCH2 # Reaction 314 + rate-constant: {A: 9.63e+06, b: 2.05, Ea: 179.25} +- equation: PXC3H4 + O <=> HCCO + CH3 # Reaction 315 + rate-constant: {A: 4.05e+06, b: 2.0, Ea: 1900.1} +- equation: PXC3H4 + O <=> C2H4 + CO # Reaction 316 + rate-constant: {A: 6.25e+06, b: 2.0, Ea: 1900.1} +- equation: AXC3H4 + C2H <=> C2H2 + C3H3 # Reaction 317 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + C2H <=> C2H2 + C3H3 # Reaction 318 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC3H4 + OH <=> HCCOH + CH3 # Reaction 319 + rate-constant: {A: 2.41e+06, b: 2.0, Ea: 1.271272e+04} +- equation: PXC3H4 + OH <=> CH2CO + CH3 # Reaction 320 + rate-constant: {A: 7.53e+06, b: 1.55, Ea: 2105.64} +- equation: PXC3H4 + OH <=> C2H5 + CO # Reaction 321 + rate-constant: {A: 1.28e+09, b: 0.73, Ea: 2578.87} +- equation: C2H3CHO + H => C2H3 + CO + H2 # Reaction 322 + rate-constant: {A: 4.09e+09, b: 1.16, Ea: 2404.4} +- equation: C2H3CHO + O => C2H3 + CO + OH # Reaction 323 + rate-constant: {A: 5.84e+12, b: 0.0, Ea: 1809.27} +- equation: C2H3CHO + OH => C2H3 + CO + H2O # Reaction 324 + rate-constant: {A: 2.89e+08, b: 1.35, Ea: -1572.66} +- equation: C2H3CHO + HO2 => C2H3 + CO + H2O2 # Reaction 325 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020315e+04} +- equation: C2H3CHO + CH3 => C2H3 + CO + CH4 # Reaction 326 + rate-constant: {A: 3.49e-08, b: 6.21, Ea: 1630.02} +- equation: AXC3H5 <=> TXC3H5 # Reaction 327 + rate-constant: {A: 7.06e+56, b: -14.08, Ea: 7.586759e+04} +- equation: AXC3H5 <=> SXC3H5 # Reaction 328 + rate-constant: {A: 5.0e+51, b: -13.02, Ea: 7.330067e+04} +- equation: TXC3H5 <=> SXC3H5 # Reaction 329 + rate-constant: {A: 1.5e+48, b: -12.71, Ea: 5.390057e+04} +- equation: AXC3H5 + H <=> AXC3H4 + H2 # Reaction 330 + rate-constant: {A: 9560.0, b: 2.8, Ea: 3291.11} +- equation: AXC3H5 + OH <=> AXC3H4 + H2O # Reaction 331 + rate-constant: {A: 6.03e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + CH3 <=> AXC3H4 + CH4 # Reaction 332 + rate-constant: {A: 4.86e+11, b: -0.32, Ea: -131.45} +- equation: AXC3H5 + C2H3 <=> AXC3H4 + C2H4 # Reaction 333 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + C2H5 <=> AXC3H4 + C2H6 # Reaction 334 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: -131.45} +- equation: 2 AXC3H5 <=> AXC3H4 + C3H6 # Reaction 335 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + O2 <=> AXC3H4 + HO2 # Reaction 336 + rate-constant: {A: 2.06e+04, b: 2.19, Ea: 1.759082e+04} +- equation: AXC3H5 + O2 <=> C2H3CHO + OH # Reaction 337 + rate-constant: {A: 3.36e+05, b: 1.81, Ea: 1.918977e+04} +- equation: AXC3H5 + O2 => C2H2 + CH2O + OH # Reaction 338 + rate-constant: {A: 9.71e+20, b: -2.7, Ea: 2.498088e+04} +- equation: AXC3H5 + O2 <=> CH2CHO + CH2O # Reaction 339 + rate-constant: {A: 3.08e+09, b: 0.37, Ea: 1.690966e+04} +- equation: AXC3H5 + O <=> C3H5O # Reaction 340 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: AXC3H5 + OH <=> C2H3CHO + H2 # Reaction 341 + rate-constant: {A: 4.2e+32, b: -5.16, Ea: 3.012667e+04} +- equation: AXC3H5 + HCO <=> C3H6 + CO # Reaction 342 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + HO2 <=> C3H6 + O2 # Reaction 343 + rate-constant: {A: 2.66e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + HO2 <=> C3H5O + OH # Reaction 344 + rate-constant: {A: 1.06e+16, b: -0.94, Ea: 2523.9} +- equation: AXC3H5 + CH3O2 <=> C3H5O + CH3O # Reaction 345 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -999.04} +- equation: TXC3H5 + H <=> PXC3H4 + H2 # Reaction 346 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + O <=> CH3 + CH2CO # Reaction 347 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + OH => CH3 + CH2CO + H # Reaction 348 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + HO2 <=> CH3 + CH2CO + OH # Reaction 349 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + HCO <=> C3H6 + CO # Reaction 350 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + CH3 <=> PXC3H4 + CH4 # Reaction 351 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + H <=> PXC3H4 + H2 # Reaction 352 + rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + O <=> C2H4 + HCO # Reaction 353 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + OH => C2H4 + HCO + H # Reaction 354 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + HO2 <=> C2H4 + HCO + OH # Reaction 355 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + HCO <=> C3H6 + CO # Reaction 356 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: SXC3H5 + CH3 <=> PXC3H4 + CH4 # Reaction 357 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: TXC3H5 + O2 <=> PXC3H4 + HO2 # Reaction 358 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: SXC3H5 + O2 <=> PXC3H4 + HO2 # Reaction 359 + rate-constant: {A: 6.7e+05, b: 1.61, Ea: -384.8} +- equation: TXC3H5 + O2 => CH2CO + CH3 + O # Reaction 360 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: SXC3H5 + O2 => C2H3CHO + H + O # Reaction 361 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: TXC3H5 + O2 => CH3 + CO + CH2O # Reaction 362 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: SXC3H5 + O2 <=> CH3CHO + HCO # Reaction 363 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: TXC3H5 + O2 <=> AXC3H4 + HO2 # Reaction 364 + rate-constant: {A: 1.92e+07, b: 1.02, Ea: -2033.94} +- equation: C3H5O + O2 => C2H3CHO + HO2 # Reaction 365 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 5999.04} +- equation: C3H5O <=> C2H3CHO + H # Reaction 366 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.909895e+04} +- equation: C3H5O => C2H3 + CH2O # Reaction 367 + rate-constant: {A: 2.03e+12, b: 0.09, Ea: 2.356119e+04} +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 368 + rate-constant: {A: 8.0e+21, b: -2.39, Ea: 1.118069e+04} +- equation: C3H6 + O <=> CH2CHO + CH3 # Reaction 369 + rate-constant: {A: 1.2e+08, b: 1.6, Ea: 327.44} +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 370 + rate-constant: {A: 3.5e+07, b: 1.6, Ea: -972.75} +- equation: C3H6 + H <=> AXC3H5 + H2 # Reaction 371 + rate-constant: {A: 6.6e+05, b: 2.54, Ea: 6756.69} +- equation: C3H6 + O <=> AXC3H5 + OH # Reaction 372 + rate-constant: {A: 9.65e+04, b: 2.68, Ea: 3716.54} +- equation: C3H6 + OH <=> AXC3H5 + H2O # Reaction 373 + rate-constant: {A: 2.0e+08, b: 1.46, Ea: 537.76} +- equation: C3H6 + HO2 <=> AXC3H5 + H2O2 # Reaction 374 + rate-constant: {A: 9600.0, b: 2.6, Ea: 1.391013e+04} +- equation: C3H6 + CH3 <=> AXC3H5 + CH4 # Reaction 375 + rate-constant: {A: 0.452, b: 3.65, Ea: 7153.44} +- equation: C3H6 + H <=> TXC3H5 + H2 # Reaction 376 + rate-constant: {A: 4.0e+05, b: 2.5, Ea: 9789.67} +- equation: C3H6 + O <=> TXC3H5 + OH # Reaction 377 + rate-constant: {A: 6.0e+10, b: 0.7, Ea: 7629.06} +- equation: C3H6 + OH <=> TXC3H5 + H2O # Reaction 378 + rate-constant: {A: 1.1e+06, b: 2.0, Ea: 1450.76} +- equation: C3H6 + CH3 <=> TXC3H5 + CH4 # Reaction 379 + rate-constant: {A: 0.84, b: 3.5, Ea: 1.166109e+04} +- equation: C3H6 + H <=> SXC3H5 + H2 # Reaction 380 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.223948e+04} +- equation: C3H6 + O <=> SXC3H5 + OH # Reaction 381 + rate-constant: {A: 1.21e+11, b: 0.7, Ea: 8960.33} +- equation: C3H6 + OH <=> SXC3H5 + H2O # Reaction 382 + rate-constant: {A: 0.0655, b: 4.2, Ea: -860.42} +- equation: C3H6 + CH3 <=> SXC3H5 + CH4 # Reaction 383 + rate-constant: {A: 1.14e+05, b: 2.0, Ea: 9199.33} +- equation: C4H + O2 <=> C2H + 2 CO # Reaction 384 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -755.26} +- equation: C4H + H <=> C4H2 # Reaction 385 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H2 + H <=> C4H + H2 # Reaction 386 + rate-constant: {A: 3.2e+09, b: 1.8, Ea: 3.010755e+04} +- equation: C4H2 + H2 <=> C4H4 # Reaction 387 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 5.390057e+04} +- equation: 2 C4H2 => C8H2 + 2 H # Reaction 388 + rate-constant: {A: 1.51e+14, b: 0.0, Ea: 5.599904e+04} +- equation: 2 C4H2 <=> C8H2 + H2 # Reaction 389 + rate-constant: {A: 1.51e+13, b: 0.0, Ea: 4.270076e+04} +- equation: C4H2 + O2 <=> 2 HCCO # Reaction 390 + rate-constant: {A: 9.56e+12, b: 0.0, Ea: 3.109943e+04} +- equation: C4H2 + O <=> C3H2 + CO # Reaction 391 + rate-constant: {A: 2.06e+07, b: 2.0, Ea: 1900.1} +- equation: C4H2 + H (+M) <=> IXC4H3 (+M) # Reaction 392 + type: falloff + low-P-rate-constant: {A: 2.3e+45, b: -8.1, Ea: 2507.17} + high-P-rate-constant: {A: 4.31e+10, b: 1.16, Ea: 1751.91} + Troe: {A: 0.0748, T3: 1.0, T1: -4216.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C4H2 + H <=> NXC4H3 # Reaction 393 + rate-constant: {A: 1.37e+39, b: -7.87, Ea: 1.544216e+04} + note: FCCHECK/ 0.0748 -4216 0 1 0 1 +- equation: C4H2 + OH <=> C4H + H2O # Reaction 394 + rate-constant: {A: 9.15e+09, b: 1.03, Ea: 2.174713e+04} +- equation: C4H2 + OH <=> C3H3 + CO # Reaction 395 + rate-constant: {A: 3.3e+12, b: -0.25, Ea: 2375.72} +- equation: NXC4H3 <=> IXC4H3 # Reaction 396 + rate-constant: {A: 4.1e+43, b: -9.5, Ea: 5.299952e+04} +- equation: NXC4H3 + H <=> IXC4H3 + H # Reaction 397 + rate-constant: {A: 2.5e+20, b: -1.67, Ea: 1.080067e+04} +- equation: NXC4H3 + H <=> C4H4 # Reaction 398 + rate-constant: {A: 2.0e+47, b: -10.26, Ea: 1.306883e+04} +- equation: IXC4H3 + H <=> C4H4 # Reaction 399 + rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.211998e+04} +- equation: NXC4H3 + H <=> 2 C2H2 # Reaction 400 + rate-constant: {A: 6.3e+25, b: -3.34, Ea: 1.000956e+04} +- equation: IXC4H3 + H <=> 2 C2H2 # Reaction 401 + rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.077916e+04} +- equation: NXC4H3 + H <=> C4H2 + H2 # Reaction 402 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + H <=> C4H2 + H2 # Reaction 403 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: NXC4H3 + OH <=> C4H2 + H2O # Reaction 404 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + OH <=> C4H2 + H2O # Reaction 405 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H3 + O2 <=> C4H2 + HO2 # Reaction 406 + rate-constant: {A: 6.7e+05, b: 1.61, Ea: -384.8} +- equation: IXC4H3 + O2 <=> C4H2 + HO2 # Reaction 407 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: IXC4H3 + O <=> CH2CO + C2H # Reaction 408 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H3 + O2 <=> HCCO + CH2CO # Reaction 409 + rate-constant: {A: 1.63e+11, b: 0.0, Ea: -1799.71} +- equation: IXC4H3 + O2 <=> HCO + C2H2 + CO # Reaction 410 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.96} +- equation: C4H4 + H <=> NXC4H3 + H2 # Reaction 411 + rate-constant: {A: 1.27e+05, b: 2.75, Ea: 1.164914e+04} +- equation: C4H4 + H <=> IXC4H3 + H2 # Reaction 412 + rate-constant: {A: 6.35e+04, b: 2.75, Ea: 1.164914e+04} +- equation: C4H4 + OH <=> NXC4H3 + H2O # Reaction 413 + rate-constant: {A: 0.0655, b: 4.2, Ea: -860.42} +- equation: C4H4 + OH <=> IXC4H3 + H2O # Reaction 414 + rate-constant: {A: 0.0328, b: 4.2, Ea: -860.42} +- equation: C4H4 + CH3 <=> NXC4H3 + CH4 # Reaction 415 + rate-constant: {A: 1.14e+05, b: 2.0, Ea: 9199.33} +- equation: C4H4 + CH3 <=> IXC4H3 + CH4 # Reaction 416 + rate-constant: {A: 5.68e+04, b: 2.0, Ea: 9199.33} +- equation: C4H4 + O <=> AXC3H4 + CO # Reaction 417 + rate-constant: {A: 6.25e+06, b: 2.0, Ea: 1900.1} +- equation: C4H4 + O <=> C3H2 + CH2O # Reaction 418 + rate-constant: {A: 3.58e+04, b: 2.47, Ea: 929.73} +- equation: C4H4 + O <=> C3H3 + HCO # Reaction 419 + rate-constant: {A: 1.95e+08, b: 1.36, Ea: 886.71} +- equation: C4H2 + C2H <=> C6H2 + H # Reaction 420 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C2H2 + C4H <=> C6H2 + H # Reaction 421 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C6H2 + C2H <=> C8H2 + H # Reaction 422 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: C4H2 + C4H <=> C8H2 + H # Reaction 423 + rate-constant: {A: 7.8e+13, b: 0.0, Ea: 0.0} +- equation: H2C2 + C2H4 <=> C4H6 # Reaction 424 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: H2C2 + C2H2 <=> C4H4 # Reaction 425 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 0.0} +- equation: C2H3 + C2H2 <=> NXC4H5 # Reaction 426 + rate-constant: {A: 1.32e+12, b: 0.16, Ea: 8312.62} +- equation: 2 C2H3 <=> C4H6 # Reaction 427 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.0} +- equation: 2 C2H3 <=> IXC4H5 + H # Reaction 428 + rate-constant: {A: 1.2e+22, b: -2.44, Ea: 1.36544e+04} +- equation: 2 C2H3 <=> NXC4H5 + H # Reaction 429 + rate-constant: {A: 2.4e+20, b: -2.04, Ea: 1.536329e+04} +- equation: 2 C2H3 <=> C2H2 + C2H4 # Reaction 430 + rate-constant: {A: 9.6e+11, b: 0.0, Ea: 0.0} +- equation: C3H3 + CH3 (+M) <=> C4H6 (+M) # Reaction 431 + type: falloff + low-P-rate-constant: {A: 2.6e+57, b: -11.94, Ea: 9772.94} + high-P-rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 9769.8} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: C3H6 + C2H3 <=> C4H6 + CH3 # Reaction 432 + rate-constant: {A: 7.23e+11, b: 0.0, Ea: 5000.0} +- equation: C4H6 <=> IXC4H5 + H # Reaction 433 + rate-constant: {A: 5.7e+36, b: -6.27, Ea: 1.1235421e+05} +- equation: C4H6 <=> NXC4H5 + H # Reaction 434 + rate-constant: {A: 5.3e+44, b: -8.62, Ea: 1.2360899e+05} +- equation: C4H6 <=> C4H4 + H2 # Reaction 435 + rate-constant: {A: 2.5e+15, b: 0.0, Ea: 9.469885e+04} +- equation: PXC3H4 + CH3 <=> C4H6 + H # Reaction 436 + rate-constant: {A: 8.94e+07, b: 1.14, Ea: 1.23805e+04} +- equation: AXC3H4 + CH3 <=> C4H6 + H # Reaction 437 + rate-constant: {A: 2.83e+08, b: 1.06, Ea: 1.116157e+04} +- equation: C4H6 + H <=> NXC4H5 + H2 # Reaction 438 + rate-constant: {A: 1.33e+06, b: 2.53, Ea: 1.223948e+04} +- equation: C4H6 + H <=> IXC4H5 + H2 # Reaction 439 + rate-constant: {A: 6.65e+05, b: 2.53, Ea: 9239.96} +- equation: NXC4H5 + OH <=> C4H6 + O # Reaction 440 + rate-constant: {A: 2.2e+11, b: 0.0, Ea: 0.0} +- equation: C4H6 + O <=> IXC4H5 + OH # Reaction 441 + rate-constant: {A: 7.5e+06, b: 1.9, Ea: 3740.44} +- equation: C4H6 + OH <=> NXC4H5 + H2O # Reaction 442 + rate-constant: {A: 6.2e+06, b: 2.0, Ea: 3429.73} +- equation: C4H6 + OH <=> IXC4H5 + H2O # Reaction 443 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.21} +- equation: C4H6 + CH3 <=> NXC4H5 + CH4 # Reaction 444 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 2.283461e+04} +- equation: C4H6 + CH3 <=> IXC4H5 + CH4 # Reaction 445 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.979924e+04} +- equation: C4H6 + C2H3 <=> NXC4H5 + C2H4 # Reaction 446 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.283461e+04} +- equation: C4H6 + C2H3 <=> IXC4H5 + C2H4 # Reaction 447 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 1.979924e+04} +- equation: C4H6 + O => AXC3H5 + CO + H # Reaction 448 + rate-constant: {A: 7.66e+09, b: 0.88, Ea: 1140.06} +- equation: C4H6 + O <=> PXC3H4 + CH2O # Reaction 449 + rate-constant: {A: 7.15e+04, b: 2.47, Ea: 929.73} +- equation: C4H6 + O <=> AXC3H5 + HCO # Reaction 450 + rate-constant: {A: 3.89e+08, b: 1.36, Ea: 886.71} +- equation: C4H6 + OH <=> AXC3H5 + CH2O # Reaction 451 + rate-constant: {A: 3.75e+36, b: -7.8, Ea: 7060.23} +- equation: C4H4 + H <=> NXC4H5 # Reaction 452 + rate-constant: {A: 1.3e+51, b: -11.92, Ea: 1.650096e+04} +- equation: C4H4 + H <=> IXC4H5 # Reaction 453 + rate-constant: {A: 4.9e+51, b: -11.92, Ea: 1.770076e+04} +- equation: NXC4H5 <=> IXC4H5 # Reaction 454 + rate-constant: {A: 1.5e+67, b: -16.89, Ea: 5.910612e+04} +- equation: NXC4H5 + H <=> IXC4H5 + H # Reaction 455 + rate-constant: {A: 3.1e+26, b: -3.35, Ea: 1.742352e+04} +- equation: NXC4H5 + H <=> C4H4 + H2 # Reaction 456 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + OH <=> C4H4 + H2O # Reaction 457 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + HCO <=> C4H6 + CO # Reaction 458 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + H2O2 <=> C4H6 + HO2 # Reaction 459 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: NXC4H5 + HO2 <=> C4H6 + O2 # Reaction 460 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} +- equation: NXC4H5 + O <=> AXC3H5 + CO # Reaction 461 + rate-constant: {A: 1.03e+13, b: 0.21, Ea: -427.82} +- equation: NXC4H5 + O2 <=> C4H4 + HO2 # Reaction 462 + rate-constant: {A: 1.34e+06, b: 1.61, Ea: -384.8} +- equation: NXC4H5 + O2 => AXC3H5 + CO + O # Reaction 463 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 11.95} +- equation: NXC4H5 + O2 <=> HCO + C2H3CHO # Reaction 464 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1015.77} +- equation: IXC4H5 + H <=> C4H4 + H2 # Reaction 465 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + H <=> C3H3 + CH3 # Reaction 466 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.48} +- equation: IXC4H5 + OH <=> C4H4 + H2O # Reaction 467 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + HCO <=> C4H6 + CO # Reaction 468 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + HO2 <=> C4H6 + O2 # Reaction 469 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} +- equation: IXC4H5 + H2O2 <=> C4H6 + HO2 # Reaction 470 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -595.12} +- equation: IXC4H5 + O2 <=> CH2CO + CH2CHO # Reaction 471 + rate-constant: {A: 2.16e+10, b: 0.0, Ea: 2500.0} +- equation: IXC4H5 + O <=> C3H3 + CH2O # Reaction 472 + rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.36} +- equation: NXC4H5 + C2H3 <=> A1XC6H6 + H2 # Reaction 473 + rate-constant: {A: 1.84e-13, b: 7.07, Ea: -3611.38} +- equation: OCHO + HO2 => HOCHO + O2 # Reaction 474 + rate-constant: {A: 3.5e+10, b: 0.0, Ea: -3275.1} +- equation: OCHO + M => H + CO2 + M # Reaction 475 + type: three-body + rate-constant: {A: 2.443e+15, b: -0.5, Ea: 2.65e+04} +- equation: CH2O + OCHO => HCO + HOCHO # Reaction 476 + rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.35999e+04} +- equation: OCHO + H2O2 => HOCHO + HO2 # Reaction 477 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: HOCHO + HO2 => H2O2 + CO + OH # Reaction 478 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: HOCHO + OH => H2O + CO2 + H # Reaction 479 + rate-constant: {A: 2.62e+06, b: 2.06, Ea: 916.11} +- equation: HOCHO <=> HCO + OH # Reaction 480 + rate-constant: {A: 4.593e+18, b: -0.46, Ea: 1.0829995e+05} +- equation: HOCHO + M => CO2 + H2 + M # Reaction 481 + type: three-body + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 5.7e+04} +- equation: HOCHO + H => H2 + CO + OH # Reaction 482 + rate-constant: {A: 6.03e+13, b: -0.35, Ea: 2988.05} +- equation: HOCHO + H => H2 + CO2 + H # Reaction 483 + rate-constant: {A: 4.24e+06, b: 2.1, Ea: 4868.07} +- equation: HOCHO + CH3 => CH4 + CO + OH # Reaction 484 + rate-constant: {A: 3.9e-07, b: 5.8, Ea: 2200.05} +- equation: HOCHO + OH => H2O + CO + OH # Reaction 485 + rate-constant: {A: 1.85e+07, b: 1.51, Ea: -962.0} +- equation: HOCH2O <=> HOCHO + H # Reaction 486 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.49001e+04} +- equation: HOCH2O <=> CH2O + OH # Reaction 487 + rate-constant: {A: 1.643e+14, b: -0.1, Ea: 2.189006e+04} +- equation: CH3O2H <=> CH3O + OH # Reaction 488 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 4.229995e+04} +- equation: O2CHO => HCO + O2 # Reaction 489 + rate-constant: {A: 7.766e+26, b: -3.96, Ea: 4.422992e+04} +- equation: HCO + O2 => O2CHO # Reaction 490 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1099.9} +- equation: CH2O + O2CHO => HCO + HO2CHO # Reaction 491 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: HO2CHO => OCHO + OH # Reaction 492 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.01501e+04} +- equation: C2H2 + O2 => HCCO + OH # Reaction 493 + rate-constant: {A: 2.0e+08, b: 1.5, Ea: 3.00999e+04} +- equation: C2H4 (+M) => C2H2 + H2 (+M) # Reaction 494 + type: falloff + low-P-rate-constant: {A: 1.5e+15, b: 0.0, Ea: 5.544001e+04} + high-P-rate-constant: {A: 1.8e+13, b: 0.0, Ea: 7.6e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C2H5 + O2 => C2H4O2H # Reaction 495 + rate-constant: {A: 2.42e+35, b: -8.03, Ea: 8311.9} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CH3O2 + C2H5 => CH3O + C2H5O # Reaction 496 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: HCCO + O2 => CO2 + HCO # Reaction 497 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: -853.97} +- equation: SXCH2 + CH2CO => C2H4 + CO # Reaction 498 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} +- equation: C2H3O1X2 <=> CH3CO # Reaction 499 + rate-constant: {A: 8.5e+14, b: 0.0, Ea: 1.4e+04} +- equation: C2H3O1X2 <=> CH2CHO # Reaction 500 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.4e+04} +- equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 501 + duplicate: true + type: falloff + low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.252008e+04} + high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.671989e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C2H4OH <=> C2H4 + OH # Reaction 502 + rate-constant: {A: 1.293e+12, b: -0.37, Ea: 2.68499e+04} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: CH3CO2 + M => CH3 + CO2 + M # Reaction 503 + type: three-body + rate-constant: {A: 4.4e+15, b: 0.0, Ea: 1.05e+04} +- equation: C2H4O2H <=> C2H4 + HO2 # Reaction 504 + rate-constant: {A: 9.29e+30, b: -6.1, Ea: 1.992997e+04} +- equation: C2H5O2 <=> C2H5 + O2 # Reaction 505 + rate-constant: {A: 4.93e+50, b: -11.5, Ea: 4.225e+04} +- equation: C2H5O2 <=> C2H4 + HO2 # Reaction 506 + rate-constant: {A: 3.37e+55, b: -13.42, Ea: 4.466993e+04} +- equation: C2H5O2 => C2H4O2H # Reaction 507 + rate-constant: {A: 5.64e+47, b: -11.44, Ea: 3.732003e+04} +- equation: CH3CO3 + HO2 => CH3CO3H + O2 # Reaction 508 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: CH2O + CH3CO3 => HCO + CH3CO3H # Reaction 509 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: H2O2 + CH3CO3 => HO2 + CH3CO3H # Reaction 510 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 9935.95} +- equation: CH3CO3 <=> CH3CO + O2 # Reaction 511 + rate-constant: {A: 4.625e+19, b: -1.9, Ea: 3.955999e+04} +- equation: CH3CHO + CH3CO3 => CH3CO + CH3CO3H # Reaction 512 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: CH3CO3H => CH3CO2 + OH # Reaction 513 + rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.01501e+04} +- equation: HOC2H4O2 <=> C2H4OH + O2 # Reaction 514 + rate-constant: {A: 3.9e+16, b: -1.0, Ea: 3.0e+04} +- equation: HOC2H4O2 => OH + 2 CH2O # Reaction 515 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.89001e+04} +- equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 516 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 4.49001e+04} +- equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 517 + rate-constant: {A: 2.277e-05, b: 5.06, Ea: 1.021453e+04} +- equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 518 + rate-constant: {A: 0.03337, b: 4.12, Ea: 1.623566e+04} +- equation: CH3OH + HCO <=> CH2OH + CH2O # Reaction 519 + rate-constant: {A: 9635.0, b: 2.9, Ea: 1.310994e+04} +- equation: CH3O + CH3OH <=> CH3OH + CH2OH # Reaction 520 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4059.99} +- equation: CH2OH + HCO <=> 2 CH2O # Reaction 521 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 522 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + CH3O <=> CH3OH + CH2O # Reaction 523 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HCO <=> CH3OH + CO # Reaction 524 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 CH2OH <=> CH3OH + CH2O # Reaction 525 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + HCO <=> CH3OH + CO # Reaction 526 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 527 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: 2 CH3O <=> CH3OH + CH2O # Reaction 528 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5OH + O <=> CH3CHOH + OH # Reaction 529 + rate-constant: {A: 1.88e+07, b: 1.85, Ea: 1824.09} +- equation: C2H5OH + O <=> C2H4OH + OH # Reaction 530 + rate-constant: {A: 9.41e+07, b: 1.7, Ea: 5458.89} +- equation: C2H5OH + O <=> C2H5O + OH # Reaction 531 + rate-constant: {A: 1.58e+07, b: 2.0, Ea: 4447.9} +- equation: C2H5OH (+M) <=> CH3 + CH2OH (+M) # Reaction 532 + type: falloff + low-P-rate-constant: {A: 2.88e+85, b: -18.9, Ea: 1.099001e+05} + high-P-rate-constant: {A: 5.94e+23, b: -1.68, Ea: 9.1163e+04} + Troe: {A: 0.5, T3: 200.0, T1: 890.0, T2: 4600.0} + efficiencies: {N2: 1.26, H2: 2.0, H2O: 5.0, CO: 2.0, CO2: 3.0} +- equation: C2H5OH (+M) <=> C2H4 + H2O (+M) # Reaction 533 + type: falloff + low-P-rate-constant: {A: 2.57e+83, b: -18.85, Ea: 8.645005e+04} + high-P-rate-constant: {A: 2.79e+13, b: 0.09, Ea: 6.613599e+04} + Troe: {A: 0.7, T3: 350.0, T1: 800.0, T2: 3800.0} + efficiencies: {H2O: 5.0} +- equation: C2H5OH (+M) <=> CH3CHO + H2 (+M) # Reaction 534 + type: falloff + low-P-rate-constant: {A: 4.46e+87, b: -19.42, Ea: 1.155999e+05} + high-P-rate-constant: {A: 7.24e+11, b: 0.095, Ea: 9.100693e+04} + Troe: {A: 0.9, T3: 900.0, T1: 1100.0, T2: 3500.0} + efficiencies: {N2: 1.26, H2O: 5.0} +- equation: C2H5OH (+M) <=> C2H5 + OH (+M) # Reaction 535 + type: falloff + low-P-rate-constant: {A: 3.25e+85, b: -18.81, Ea: 1.149001e+05} + high-P-rate-constant: {A: 1.25e+23, b: -1.54, Ea: 9.600502e+04} + Troe: {A: 0.5, T3: 300.0, T1: 900.0, T2: 5000.0} + efficiencies: {H2: 2.0, H2O: 5.0, CO: 2.0, CO2: 3.0} +- equation: C2H5OH + OH <=> C2H4OH + H2O # Reaction 536 + rate-constant: {A: 6200.0, b: 2.68, Ea: -576.0} +- equation: C2H5OH + OH <=> C2H5O + H2O # Reaction 537 + rate-constant: {A: 281.0, b: 2.97, Ea: -580.07} +- equation: C2H5OH + OH <=> CH3CHOH + H2O # Reaction 538 + rate-constant: {A: 3.09e+10, b: 0.5, Ea: -380.02} +- equation: C2H5OH + H <=> C2H4OH + H2 # Reaction 539 + rate-constant: {A: 1878.0, b: 3.2, Ea: 7150.1} +- equation: C2H5OH + H <=> CH3CHOH + H2 # Reaction 540 + rate-constant: {A: 1.794e+05, b: 2.53, Ea: 3419.93} +- equation: C2H5OH + H <=> C2H5O + H2 # Reaction 541 + rate-constant: {A: 5.55e-23, b: 10.6, Ea: -4458.89} +- equation: C2H5OH + CH3 <=> C2H4OH + CH4 # Reaction 542 + rate-constant: {A: 990.0, b: 3.3, Ea: 1.229111e+04} +- equation: C2H5OH + CH3 <=> CH3CHOH + CH4 # Reaction 543 + rate-constant: {A: 59.7, b: 3.37, Ea: 7635.04} +- equation: C2H5OH + CH3 <=> C2H5O + CH4 # Reaction 544 + rate-constant: {A: 6.105, b: 3.57, Ea: 7722.04} +- equation: C2H5OH + HO2 <=> CH3CHOH + H2O2 # Reaction 545 + rate-constant: {A: 8200.0, b: 2.55, Ea: 1.075e+04} +- equation: C2H5OH + HO2 <=> C2H4OH + H2O2 # Reaction 546 + rate-constant: {A: 1.23e+04, b: 2.55, Ea: 1.575e+04} +- equation: C2H5OH + HO2 <=> C2H5O + H2O2 # Reaction 547 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 2.4e+04} +- equation: CH3CHO + HO2 <=> CH2CHO + H2O2 # Reaction 548 + rate-constant: {A: 2.32e+11, b: 0.4, Ea: 1.486401e+04} +- equation: CH3CHO + OH <=> CH2CHO + H2O # Reaction 549 + rate-constant: {A: 3.37e+11, b: 0.0, Ea: -619.98} +- equation: CH3CHO + CH3 <=> CH2CHO + CH4 # Reaction 550 + rate-constant: {A: 24.5, b: 3.15, Ea: 5727.06} +- equation: CH2CHO + HO2 <=> CH3CHO + O2 # Reaction 551 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2CHO + HO2 <=> CH2O + HCO + OH # Reaction 552 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H5O + OH <=> CH3CHO + H2O # Reaction 553 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + H <=> C2H4 + H2O # Reaction 554 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + H <=> CH3 + CH2OH # Reaction 555 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H5O + CO <=> C2H5 + CO2 # Reaction 556 + rate-constant: {A: 468.0, b: 3.16, Ea: 5380.02} +- equation: CH3CHOH + O <=> CH3CHO + OH # Reaction 557 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + OH <=> CH3CHO + H2O # Reaction 558 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + O2 <=> CH3CHO + HO2 # Reaction 559 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5569.07} +- equation: CH3CHOH + H <=> C2H4 + H2O # Reaction 560 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + H <=> CH3 + CH2OH # Reaction 561 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CHOH + M <=> CH3CHO + H + M # Reaction 562 + type: three-body + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.187691e+04} +- equation: CH3CHOH + HO2 <=> CH3CHO + 2 OH # Reaction 563 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + H <=> THFXC4H8O # Reaction 564 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + H <=> THFXC4H8O # Reaction 565 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: THFXC4H8O (+M) <=> C3H6 + CH2O (+M) # Reaction 566 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 2.48e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: THFXC4H8O (+M) <=> C2H4 + CH3CHO (+M) # Reaction 567 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: THFXC4H8O (+M) <=> C2H4 + CH3CHO (+M) # Reaction 568 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: THFXC4H8O + OH <=> CYCCCCJO + H2O # Reaction 569 + rate-constant: {A: 2.24e+11, b: 0.5, Ea: -380.02} +- equation: THFXC4H8O + OH <=> CYCCCJCO + H2O # Reaction 570 + rate-constant: {A: 9.4e+07, b: 1.61, Ea: -34.89} +- equation: THFXC4H8O + HO2 <=> CYCCCCJO + H2O2 # Reaction 571 + rate-constant: {A: 5.9e+04, b: 2.6, Ea: 1.39001e+04} +- equation: THFXC4H8O + HO2 <=> CYCCCJCO + H2O2 # Reaction 572 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: THFXC4H8O + O2 <=> CYCCCCJO + HO2 # Reaction 573 + rate-constant: {A: 5.2e+13, b: 0.0, Ea: 4.579995e+04} +- equation: THFXC4H8O + H <=> CYCCCCJO + H2 # Reaction 574 + rate-constant: {A: 1.15e+06, b: 2.49, Ea: 2330.07} +- equation: THFXC4H8O + O <=> CYCCCCJO + OH # Reaction 575 + rate-constant: {A: 2.9e+05, b: 2.47, Ea: 875.96} +- equation: THFXC4H8O + CH3O2 <=> CYCCCCJO + CH3O2H # Reaction 576 + rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.44001e+04} +- equation: THFXC4H8O + CYCCCGO2GCO <=> CYCCCCJO + CYCCCGO2HGCO # Reaction 577 + rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.44001e+04} +- equation: THFXC4H8O + CH3 <=> CYCCCCJO + CH4 # Reaction 578 + rate-constant: {A: 40.0, b: 3.37, Ea: 7630.02} +- equation: THFXC4H8O + C2H5 <=> CYCCCCJO + C2H6 # Reaction 579 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: THFXC4H8O + C2H3 <=> CYCCCCJO + C2H4 # Reaction 580 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 5200.05} +- equation: THFXC4H8O + CH3O <=> CYCCCCJO + CH3OH # Reaction 581 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4500.0} +- equation: THFXC4H8O + C2H5O <=> CYCCCCJO + C2H5OH # Reaction 582 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4500.0} +- equation: THFXC4H8O + CYCCCJCO <=> CYCCCCJO + THFXC4H8O # Reaction 583 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: CYCCCCJO + CH2O <=> THFXC4H8O + HCO # Reaction 584 + rate-constant: {A: 2.25e+04, b: 2.61, Ea: 6700.05} +- equation: CYCCCCJO + CH3CHO <=> THFXC4H8O + CH3CO # Reaction 585 + rate-constant: {A: 1.12e+04, b: 2.61, Ea: 6700.05} +- equation: THFXC4H8O + O2 <=> CYCCCJCO + HO2 # Reaction 586 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.979995e+04} +- equation: THFXC4H8O + H <=> CYCCCJCO + H2 # Reaction 587 + rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4469.89} +- equation: THFXC4H8O + O <=> CYCCCJCO + OH # Reaction 588 + rate-constant: {A: 9.54e+04, b: 2.71, Ea: 2109.94} +- equation: THFXC4H8O + CH3O2 <=> CYCCCJCO + CH3O2H # Reaction 589 + rate-constant: {A: 20.4, b: 3.58, Ea: 1.479995e+04} +- equation: THFXC4H8O + CYCCCGO2GCO <=> CYCCCJCO + CYCCCGO2HGCO # Reaction 590 + rate-constant: {A: 20.4, b: 3.58, Ea: 1.479995e+04} +- equation: THFXC4H8O + CH3 <=> CYCCCJCO + CH4 # Reaction 591 + rate-constant: {A: 5.41e+04, b: 2.26, Ea: 7289.91} +- equation: THFXC4H8O + C2H5 <=> CYCCCJCO + C2H6 # Reaction 592 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: THFXC4H8O + C2H3 <=> CYCCCJCO + C2H4 # Reaction 593 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.679995e+04} +- equation: THFXC4H8O + CH3O <=> CYCCCJCO + CH3OH # Reaction 594 + rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} +- equation: CYCCCJCO + CH2O <=> THFXC4H8O + HCO # Reaction 595 + rate-constant: {A: 2000.0, b: 2.61, Ea: 6700.05} +- equation: CYCCCJCO + CH3CHO <=> THFXC4H8O + CH3CO # Reaction 596 + rate-constant: {A: 1000.0, b: 2.61, Ea: 6700.05} +- equation: CYCCCCJO + H <=> CYCCCDCO + H2 # Reaction 597 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + OH <=> CYCCCDCO + H2O # Reaction 598 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + O <=> CYCCCDCO + OH # Reaction 599 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + CH3 <=> CYCCCDCO + CH4 # Reaction 600 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCCJO + CH3O <=> CYCCCDCO + CH3OH # Reaction 601 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + H <=> CYCCDCCO + H2 # Reaction 602 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + OH <=> CYCCDCCO + H2O # Reaction 603 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + O <=> CYCCDCCO + OH # Reaction 604 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + CH3 <=> CYCCDCCO + CH4 # Reaction 605 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCJCO + CH3O <=> CYCCDCCO + CH3OH # Reaction 606 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H6CHOX1 <=> CYCCCCJO # Reaction 607 + rate-constant: {A: 2.78e+11, b: 0.0, Ea: 1.8e+04} +- equation: C4H7O1X4 <=> CYCCCJCO # Reaction 608 + rate-constant: {A: 1.83e+12, b: 0.0, Ea: 1.829995e+04} +- equation: CYCCCCJO + O2 <=> CYCCCDCO + HO2 # Reaction 609 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO + O2 <=> CYCCCDCO + HO2 # Reaction 610 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO + O2 <=> CYCCDCCO + HO2 # Reaction 611 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCCCJCO <=> CYCCCCJO # Reaction 612 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: CYCCCDCO + H <=> CYCCJCDCO + H2 # Reaction 613 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCO + OH <=> CYCCJCDCO + H2O # Reaction 614 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCO + HO2 <=> CYCCJCDCO + H2O2 # Reaction 615 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCO + O <=> CYCCJCDCO + OH # Reaction 616 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCO + CH3 <=> CYCCJCDCO + CH4 # Reaction 617 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCO + CH3O <=> CYCCJCDCO + CH3OH # Reaction 618 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCO + H <=> CYCCJCDCO + H2 # Reaction 619 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCO + OH <=> CYCCJCDCO + H2O # Reaction 620 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCO + HO2 <=> CYCCJCDCO + H2O2 # Reaction 621 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCO + O <=> CYCCJCDCO + OH # Reaction 622 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCO + CH3 <=> CYCCJCDCO + CH4 # Reaction 623 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCO + CH3O <=> CYCCJCDCO + CH3OH # Reaction 624 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCO + H <=> CYCCCCJO # Reaction 625 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCDCCO + H <=> CYCCCJCO # Reaction 626 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCDCO + OH <=> CYCCCGOHGCJO # Reaction 627 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCO + OH <=> CYCCCGOHGCJO # Reaction 628 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCGOHGCJO <=> C3H5O + CH2O # Reaction 629 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCCCDCO + O <=> HCOHCO + C2H4 # Reaction 630 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCO + O <=> C2H3CHO + CH2O # Reaction 631 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCO + O <=> C2H3CHO + CH2O # Reaction 632 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3CHCHO <=> CYCCJCDCO # Reaction 633 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: CYCCJCDCO + H <=> CYCCCDCO # Reaction 634 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCJCDCO + H <=> CYCCDCCO # Reaction 635 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCDCO <=> SXC3H5CHO # Reaction 636 + rate-constant: {A: 4.57e+14, b: 0.0, Ea: 6.357003e+04} +- equation: CYCCCDCO <=> CYC3H5GCHOG # Reaction 637 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 5.629995e+04} +- equation: CYC3H5GCHOG <=> SXC3H5CHO # Reaction 638 + rate-constant: {A: 4.07e+14, b: 0.0, Ea: 5.888002e+04} +- equation: C3H6CHOX1 <=> C2H4 + CH2CHO # Reaction 639 + rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.196989e+04} +- equation: C4H7O1X4 => CH2O + AXC3H5 # Reaction 640 + rate-constant: {A: 2.412e+16, b: -1.14, Ea: 7549.95} +- equation: CH2O + AXC3H5 => C4H7O1X4 # Reaction 641 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C2H3CHCHO + HO2 => C2H3CHO + HCO + OH # Reaction 642 + rate-constant: {A: 8.91e+12, b: 0.0, Ea: 0.0} +- equation: SXC3H5CHO + OH <=> SXC3H5CO + H2O # Reaction 643 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: SXC3H5 + CO <=> SXC3H5CO # Reaction 644 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 8000.0} +- equation: SXC3H5CHO + HO2 <=> SXC3H5CO + H2O2 # Reaction 645 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: SXC3H5CHO + CH3 <=> SXC3H5CO + CH4 # Reaction 646 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8700.05} +- equation: SXC3H5CHO + O <=> SXC3H5CO + OH # Reaction 647 + rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.1} +- equation: SXC3H5CHO + O2 <=> SXC3H5CO + HO2 # Reaction 648 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.75999e+04} +- equation: SXC3H5CHO + H <=> SXC3H5CO + H2 # Reaction 649 + rate-constant: {A: 2.6e+12, b: 0.0, Ea: 2599.9} +- equation: C5H9OX5 + H <=> MTHFX2 # Reaction 650 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + H <=> MTHFX2 # Reaction 651 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + H <=> MTHFX2 # Reaction 652 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + H <=> MTHFX2 # Reaction 653 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: C5H9OX1 + H (+M) <=> MTHFX2 (+M) # Reaction 654 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6684.99} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1579.83} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {H2: 2.0, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, CH4: 2.0, + C2H6: 3.0} +- equation: MTHFX2 <=> CYCCCCJO + CH3 # Reaction 655 + rate-constant: {A: 4.214e+24, b: -2.329, Ea: 8.809106e+04} +- equation: MTHFX2 (+M) <=> C4H8X1 + CH2O (+M) # Reaction 656 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 657 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 658 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: MTHFX2 (+M) <=> C3H6 + CH3CHO (+M) # Reaction 659 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: MTHFX2 (+M) <=> C2H4 + CH3COCH3 (+M) # Reaction 660 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: MTHFX2 (+M) <=> C2H4 + CH3COCH3 (+M) # Reaction 661 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: MTHFX2 + H <=> C5H9OX1 + H2 # Reaction 662 + rate-constant: {A: 1070.0, b: 3.064, Ea: 6.45} +- equation: MTHFX2 + H <=> C5H9OX2 + H2 # Reaction 663 + rate-constant: {A: 1.96e+05, b: 2.354, Ea: 637.67} +- equation: MTHFX2 + H <=> C5H9OX3 + H2 # Reaction 664 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: MTHFX2 + H <=> C5H9OX4 + H2 # Reaction 665 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: MTHFX2 + H <=> C5H9OX5 + H2 # Reaction 666 + rate-constant: {A: 5.8e+05, b: 2.49, Ea: 2330.07} +- equation: MTHFX2 + OH <=> C5H9OX1 + H2O # Reaction 667 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX2 + H2O # Reaction 668 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX3 + H2O # Reaction 669 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX4 + H2O # Reaction 670 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: MTHFX2 + OH <=> C5H9OX5 + H2O # Reaction 671 + rate-constant: {A: 1.12e+11, b: 0.5, Ea: -380.02} +- equation: MTHFX2 + HO2 <=> C5H9OX1 + H2O2 # Reaction 672 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX2 + H2O2 # Reaction 673 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX3 + H2O2 # Reaction 674 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX4 + H2O2 # Reaction 675 + rate-constant: {A: 252.0, b: 3.37, Ea: 1.370005e+04} +- equation: MTHFX2 + HO2 <=> C5H9OX5 + H2O2 # Reaction 676 + rate-constant: {A: 5.9e+04, b: 2.6, Ea: 1.39001e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX1 + CH4 # Reaction 677 + rate-constant: {A: 487.0, b: 2.886, Ea: 1.493499e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX2 + CH4 # Reaction 678 + rate-constant: {A: 1220.0, b: 2.818, Ea: 8721.08} +- equation: MTHFX2 + CH3 <=> C5H9OX3 + CH4 # Reaction 679 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: MTHFX2 + CH3 <=> C5H9OX4 + CH4 # Reaction 680 + rate-constant: {A: 2.71e+04, b: 2.26, Ea: 7289.91} +- equation: MTHFX2 + CH3 <=> C5H9OX5 + CH4 # Reaction 681 + rate-constant: {A: 20.0, b: 3.37, Ea: 7630.02} +- equation: C5H9OX1 <=> CJCCOCDC # Reaction 682 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.177294e+04} +- equation: CJCCOCDC <=> C2H4 + C2H3OCH2 # Reaction 683 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.535803e+04} +- equation: C5H9OX1 <=> OJCCCCDC # Reaction 684 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.835492e+04} +- equation: OJCCCCDC <=> CH2O + C4H71X4 # Reaction 685 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.402892e+04} +- equation: C5H9OX2 <=> CJCOCGDCGC # Reaction 686 + rate-constant: {A: 7.41e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJCOCGDCGC <=> C2H4 + CH3COCH2 # Reaction 687 + rate-constant: {A: 6.88e+11, b: 0.0, Ea: 1.448303e+04} +- equation: C5H9OX2 <=> CJCCCGDOGC # Reaction 688 + rate-constant: {A: 4.88e+13, b: 0.0, Ea: 2.163002e+04} +- equation: CJCCCGDOGC <=> C2H4 + CH3COCH2 # Reaction 689 + rate-constant: {A: 2.76e+12, b: 0.0, Ea: 2.0674e+04} +- equation: C5H9OX3 <=> CJOCGCGCDC # Reaction 690 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJOCGCGCDC <=> CH2O + C4H71X3 # Reaction 691 + rate-constant: {A: 3.79e+13, b: 0.0, Ea: 1.747108e+04} +- equation: C5H9OX3 <=> OJCCCDCC # Reaction 692 + rate-constant: {A: 2.22e+13, b: 0.0, Ea: 2.958795e+04} +- equation: OJCCCDCC <=> CH2O + C4H72X1 # Reaction 693 + rate-constant: {A: 1.29e+13, b: 0.424, Ea: 1.904804e+04} +- equation: C5H9OX4 <=> CDCCCGCGOJ # Reaction 694 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.0951e+04} +- equation: CDCCCGCGOJ <=> AXC3H5 + CH3CHO # Reaction 695 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.649092e+04} +- equation: C5H9OX4 <=> CDCCOCJC # Reaction 696 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.161998e+04} +- equation: CDCCOCJC <=> AXC3H5 + CH3CHO # Reaction 697 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.551099e+04} +- equation: C5H9OX5 <=> CDCOCGCJGC # Reaction 698 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.326888e+04} +- equation: CDCOCGCJGC <=> C3H6 + CH2CHO # Reaction 699 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.104207e+04} +- equation: C5H9OX5 <=> ODCCCCJC # Reaction 700 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.182098e+04} +- equation: ODCCCCJC <=> C3H6 + CH2CHO # Reaction 701 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.978896e+04} +- equation: C2H4 + C2H3 <=> C4H72X1 # Reaction 702 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H72X1 (+M) => C4H6 + H (+M) # Reaction 703 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H72X1 + H (+M) <=> C4H8X1 (+M) # Reaction 704 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H72X1 + O2 <=> C4H6 + HO2 # Reaction 705 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H72X1 + OH <=> C4H6 + H2O # Reaction 706 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + CH3 <=> C4H6 + CH4 # Reaction 707 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + AXC3H5 <=> C3H6 + C4H6 # Reaction 708 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: C4H72X1 + O => C2H3CHO + CH3 # Reaction 709 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: C2H3CHO + CH3 => C4H72X1 + O # Reaction 710 + rate-constant: {A: 3.39e+15, b: -0.78, Ea: 8.15999e+04} +- equation: C4H72X1 + HO2 => C4H7O + OH # Reaction 711 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + OH => C4H72X1 + HO2 # Reaction 712 + rate-constant: {A: 7.29e+15, b: -1.09, Ea: 1.55e+04} +- equation: C4H72X1 + CH3O2 => C4H7O + CH3O # Reaction 713 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + CH3O => C4H72X1 + CH3O2 # Reaction 714 + rate-constant: {A: 7.12e+17, b: -1.67, Ea: 2.029995e+04} +- equation: H + C4H72X1 => C4H6 + H2 # Reaction 715 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: C4H6 + H2 => H + C4H72X1 # Reaction 716 + rate-constant: {A: 1.07e+13, b: 0.0, Ea: 5.679995e+04} +- equation: C2H5 + C4H72X1 => C4H6 + C2H6 # Reaction 717 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: C4H6 + C2H6 => C2H5 + C4H72X1 # Reaction 718 + rate-constant: {A: 3.21e+12, b: 0.0, Ea: 4.979995e+04} +- equation: C2H4 + C2H3 <=> C4H71X3 # Reaction 719 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H71X3 (+M) => C4H6 + H (+M) # Reaction 720 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X3 + H (+M) <=> C4H8X1 (+M) # Reaction 721 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X3 + O2 <=> C4H6 + HO2 # Reaction 722 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H71X3 + OH <=> C4H6 + H2O # Reaction 723 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + CH3 <=> C4H6 + CH4 # Reaction 724 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + AXC3H5 <=> C3H6 + C4H6 # Reaction 725 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X3 + O => C2H3CHO + CH3 # Reaction 726 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: C2H3CHO + CH3 => C4H71X3 + O # Reaction 727 + rate-constant: {A: 3.39e+15, b: -0.78, Ea: 8.15999e+04} +- equation: C4H71X3 + HO2 => C4H7O + OH # Reaction 728 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + OH => C4H71X3 + HO2 # Reaction 729 + rate-constant: {A: 7.29e+15, b: -1.09, Ea: 1.55e+04} +- equation: C4H71X3 + CH3O2 => C4H7O + CH3O # Reaction 730 + rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} +- equation: C4H7O + CH3O => C4H71X3 + CH3O2 # Reaction 731 + rate-constant: {A: 7.12e+17, b: -1.67, Ea: 2.029995e+04} +- equation: H + C4H71X3 => C4H6 + H2 # Reaction 732 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: C4H6 + H2 => H + C4H71X3 # Reaction 733 + rate-constant: {A: 1.07e+13, b: 0.0, Ea: 5.679995e+04} +- equation: C2H5 + C4H71X3 => C4H6 + C2H6 # Reaction 734 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: C4H6 + C2H6 => C2H5 + C4H71X3 # Reaction 735 + rate-constant: {A: 3.21e+12, b: 0.0, Ea: 4.979995e+04} +- equation: C2H3OCH2 => C2H3 + CH2O # Reaction 736 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 2.55e+04} +- equation: C2H3 + CH2O => C2H3OCH2 # Reaction 737 + rate-constant: {A: 2.6e+05, b: 1.879, Ea: 1.670005e+04} +- equation: CH3COCH2 => C2H5 + CO # Reaction 738 + rate-constant: {A: 1.016e+30, b: -5.758, Ea: 2.577844e+04} +- equation: CH3COCH2 => CH2CO + CH3 # Reaction 739 + rate-constant: {A: 2.568e-26, b: 9.636, Ea: -1.209608e+04} +- equation: C5H9OX2 <=> CYCCCDCGCGO + H # Reaction 740 + rate-constant: {A: 2.84e+14, b: 0.0, Ea: 3.778489e+04} +- equation: C5H9OX3 <=> CYCCCDCGCGO + H # Reaction 741 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: C5H9OX3 <=> CYCCDCCGCGO + H # Reaction 742 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: C5H9OX4 <=> CYCCDCCGCGO + H # Reaction 743 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: C5H9OX4 <=> CYCDCCCGCGO + H # Reaction 744 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: CYCDCCCGCGO + H <=> C5H9OX5 # Reaction 745 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCDCO + CH3 <=> C5H9OX3 # Reaction 746 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: C5H9OX4 <=> C5H9OX5 # Reaction 747 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX3 <=> C5H9OX2 # Reaction 748 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX4 <=> C5H9OX3 # Reaction 749 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX2 <=> C5H9OX1 # Reaction 750 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: C5H9OX5 + H <=> CYCDCCCGCGO + H2 # Reaction 751 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + OH <=> CYCDCCCGCGO + H2O # Reaction 752 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + O <=> CYCDCCCGCGO + OH # Reaction 753 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + CH3 <=> CYCDCCCGCGO + CH4 # Reaction 754 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + CH3O <=> CYCDCCCGCGO + CH3OH # Reaction 755 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + H <=> CYCCDCCGCGO + H2 # Reaction 756 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + OH <=> CYCCDCCGCGO + H2O # Reaction 757 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + O <=> CYCCDCCGCGO + OH # Reaction 758 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + CH3 <=> CYCCDCCGCGO + CH4 # Reaction 759 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX4 + CH3O <=> CYCCDCCGCGO + CH3OH # Reaction 760 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + H <=> CYCCDCCGCGO + H2 # Reaction 761 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + OH <=> CYCCDCCGCGO + H2O # Reaction 762 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + O <=> CYCCDCCGCGO + OH # Reaction 763 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + CH3 <=> CYCCDCCGCGO + CH4 # Reaction 764 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX3 + CH3O <=> CYCCDCCGCGO + CH3OH # Reaction 765 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + H <=> CYCCCDCGCGO + H2 # Reaction 766 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + OH <=> CYCCCDCGCGO + H2O # Reaction 767 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + O <=> CYCCCDCGCGO + OH # Reaction 768 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + CH3 <=> CYCCCDCGCGO + CH4 # Reaction 769 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX2 + CH3O <=> CYCCCDCGCGO + CH3OH # Reaction 770 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C5H9OX5 + O2 <=> CYCDCCCGCGO + HO2 # Reaction 771 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX4 + O2 <=> CYCDCCCGCGO + HO2 # Reaction 772 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX4 + O2 <=> CYCCDCCGCGO + HO2 # Reaction 773 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX3 + O2 <=> CYCCDCCGCGO + HO2 # Reaction 774 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX3 + O2 <=> CYCCCDCGCGO + HO2 # Reaction 775 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: C5H9OX2 + O2 <=> CYCCCDCGCGO + HO2 # Reaction 776 + rate-constant: {A: 4.0e+24, b: -3.9, Ea: 7099.9} +- equation: CYCDCCCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 777 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCDCCCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 778 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCDCCCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 779 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCDCCCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 780 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCDCCCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 781 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCDCCCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 782 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 783 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 784 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 785 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 786 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 787 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 788 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCGCGO + H <=> CYCDCCJCGCGO + H2 # Reaction 789 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCGCGO + OH <=> CYCDCCJCGCGO + H2O # Reaction 790 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCGCGO + HO2 <=> CYCDCCJCGCGO + H2O2 # Reaction 791 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCGCGO + O <=> CYCDCCJCGCGO + OH # Reaction 792 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCGCGO + CH3 <=> CYCDCCJCGCGO + CH4 # Reaction 793 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCGCGO + CH3O <=> CYCDCCJCGCGO + CH3OH # Reaction 794 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCDCCCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 795 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 796 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCDCGCGO + OH <=> CYCJCGOHGCCGCGO # Reaction 797 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCJCGOHGCCGCGO => C3H6 + HCOHCO + H # Reaction 798 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCDCCCGCGO + O <=> HCOHCO + C3H6 # Reaction 799 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 800 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 801 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCGCGO + O <=> C2H3CHO + CH3CHO # Reaction 802 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H5CHCHO <=> CYCDCCJCGCGO # Reaction 803 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: C3H5CHCHO + O2 <=> SXC3H5CHO + OCHO # Reaction 804 + rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.35999e+04} +- equation: C3H5CHCHO <=> C4H71X3 + CO # Reaction 805 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} +- equation: CYCDCCJCGCGO + H <=> CYCDCCCGCGO # Reaction 806 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCGO + H <=> CYCCDCCGCGO # Reaction 807 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCGO + H <=> CYCCCDCGCGO # Reaction 808 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCOHCO (+M) <=> CH2O + CO (+M) # Reaction 809 + type: falloff + low-P-rate-constant: {A: 8.91e+16, b: 0.0, Ea: 4.920005e+04} + high-P-rate-constant: {A: 4.27e+12, b: 0.0, Ea: 5.05999e+04} + Troe: {A: 1.0, T3: 1.0, T1: 1.0e+07, T2: 1.0e+07} +- equation: C4H7O <=> CH3CHO + C2H3 # Reaction 810 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} + note: FCCHECK/ 0 0 0 0 1 0 +- equation: C4H7O <=> C2H3CHO + CH3 # Reaction 811 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} +- equation: C2H4 + C2H3 <=> C4H71X4 # Reaction 812 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C4H71X4 (+M) => C4H6 + H (+M) # Reaction 813 + type: falloff + low-P-rate-constant: {A: 4.6e-37, b: 15.37, Ea: -603.01} + high-P-rate-constant: {A: 4.7e+08, b: 1.32, Ea: 4.469766e+04} + Troe: {A: -51.87, T3: 258.0, T1: 28.0, T2: 5.0e+04} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: C4H71X4 + O2 <=> C4H6 + HO2 # Reaction 814 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5004.78} +- equation: C4H71X4 + OH <=> C4H6 + H2O # Reaction 815 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C4H71X4 + CH3 <=> C4H6 + CH4 # Reaction 816 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: C4H71X4 + AXC3H5 <=> C3H6 + C4H6 # Reaction 817 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: CH3COCH3 (+M) <=> CH3CO + CH3 (+M) # Reaction 818 + type: falloff + low-P-rate-constant: {A: 7.013e+89, b: -20.38, Ea: 1.0720005e+05} + high-P-rate-constant: {A: 7.108e+21, b: -1.57, Ea: 8.467997e+04} + Troe: {A: 0.863, T3: 1.0e+10, T1: 416.4, T2: 3.29e+09} +- equation: CH3COCH3 + OH <=> CH3COCH2 + H2O # Reaction 819 + rate-constant: {A: 1.25e+05, b: 2.483, Ea: 445.03} +- equation: CH3COCH3 + H <=> CH3COCH2 + H2 # Reaction 820 + rate-constant: {A: 9.8e+05, b: 2.43, Ea: 5159.89} +- equation: CH3COCH3 + O <=> CH3COCH2 + OH # Reaction 821 + rate-constant: {A: 5.13e+11, b: 0.211, Ea: 4890.06} +- equation: CH3COCH3 + CH3 <=> CH3COCH2 + CH4 # Reaction 822 + rate-constant: {A: 3.96e+11, b: 0.0, Ea: 9783.94} +- equation: CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH # Reaction 823 + rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6460.09} +- equation: CH3COCH3 + O2 <=> CH3COCH2 + HO2 # Reaction 824 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 4.85e+04} +- equation: CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 # Reaction 825 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H # Reaction 826 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: C7H14X1 + H => C7H131X3 + H2 # Reaction 827 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: C7H131X3 + H2 => C7H14X1 + H # Reaction 828 + rate-constant: {A: 4.393e+06, b: 2.1, Ea: 2.061998e+04} +- equation: C7H14X1 + OH => C7H131X3 + H2O # Reaction 829 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: C7H131X3 + H2O => C7H14X1 + OH # Reaction 830 + rate-constant: {A: 1.557e+06, b: 2.38, Ea: 3.36501e+04} +- equation: C7H14X1 + CH3 => C7H131X3 + CH4 # Reaction 831 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: C7H131X3 + CH4 => C7H14X1 + CH3 # Reaction 832 + rate-constant: {A: 1254.0, b: 3.05, Ea: 2.489006e+04} +- equation: C7H14X1 + HO2 => C7H131X3 + H2O2 # Reaction 833 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C7H131X3 + H2O2 => C7H14X1 + HO2 # Reaction 834 + rate-constant: {A: 1.612e+06, b: 1.96, Ea: 1.463002e+04} +- equation: C7H14X1 + CH3O2 => C7H131X3 + CH3O2H # Reaction 835 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C7H131X3 + CH3O2H => C7H14X1 + CH3O2 # Reaction 836 + rate-constant: {A: 3.357e+06, b: 1.79, Ea: 1.160994e+04} +- equation: C7H14X1 + CH3O => C7H131X3 + CH3OH # Reaction 837 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: C7H131X3 + CH3OH => C7H14X1 + CH3O # Reaction 838 + rate-constant: {A: 251.0, b: 2.66, Ea: 2.728991e+04} +- equation: C7H14X1 => PXC4H9 + AXC3H5 # Reaction 839 + rate-constant: {A: 3.17e+21, b: -1.62, Ea: 7.533007e+04} +- equation: PXC4H9 + AXC3H5 => C7H14X1 # Reaction 840 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C7H131X3 <=> C4H6 + NXC3H7 # Reaction 841 + rate-constant: {A: 1.105e+19, b: -1.53, Ea: 4.070005e+04} +- equation: C7H133X1 => C2H4 + C5H91X1 # Reaction 842 + rate-constant: {A: 1.007e+17, b: -1.32, Ea: 4.398996e+04} +- equation: C2H4 + C5H91X1 => C7H133X1 # Reaction 843 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8299.95} +- equation: C5H91X1 => C2H2 + NXC3H7 # Reaction 844 + rate-constant: {A: 2.755e+15, b: -0.67, Ea: 3.079995e+04} +- equation: C2H2 + NXC3H7 => C5H91X1 # Reaction 845 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7799.95} +- equation: C6H12X1 => NXC3H7 + AXC3H5 # Reaction 846 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: NXC3H7 + AXC3H5 => C6H12X1 # Reaction 847 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: C5H10X1 => C2H5 + AXC3H5 # Reaction 848 + rate-constant: {A: 9.864e+21, b: -2.086, Ea: 7.505999e+04} +- equation: C2H5 + AXC3H5 => C5H10X1 # Reaction 849 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: -596.08} +- equation: C5H10X1 + H <=> C5H91X3 + H2 # Reaction 850 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: C5H10X1 + O => C5H91X3 + OH # Reaction 851 + rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.09} +- equation: C5H91X3 + OH => C5H10X1 + O # Reaction 852 + rate-constant: {A: 2.658e+05, b: 2.6, Ea: 1.922992e+04} +- equation: C5H10X1 + OH => C5H91X3 + H2O # Reaction 853 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: C5H91X3 + H2O => C5H10X1 + OH # Reaction 854 + rate-constant: {A: 1.097e+05, b: 2.81, Ea: 3.33499e+04} +- equation: C5H10X1 + CH3 => C5H91X3 + CH4 # Reaction 855 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: C5H91X3 + CH4 => C5H10X1 + CH3 # Reaction 856 + rate-constant: {A: 88.4, b: 3.48, Ea: 2.459011e+04} +- equation: C5H10X1 + O2 => C5H91X3 + HO2 # Reaction 857 + rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.721989e+04} +- equation: C5H91X3 + HO2 => C5H10X1 + O2 # Reaction 858 + rate-constant: {A: 3.665e+10, b: 0.49, Ea: -152.01} +- equation: C5H10X1 + HO2 => C5H91X3 + H2O2 # Reaction 859 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C5H91X3 + H2O2 => C5H10X1 + HO2 # Reaction 860 + rate-constant: {A: 1.136e+05, b: 2.39, Ea: 1.433007e+04} +- equation: C5H10X1 + CH3O2 => C5H91X3 + CH3O2H # Reaction 861 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: C5H91X3 + CH3O2H => C5H10X1 + CH3O2 # Reaction 862 + rate-constant: {A: 2.366e+05, b: 2.21, Ea: 1.130999e+04} +- equation: C5H10X1 + CH3O => C5H91X3 + CH3OH # Reaction 863 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: C5H91X3 + CH3OH => C5H10X1 + CH3O # Reaction 864 + rate-constant: {A: 17.69, b: 3.09, Ea: 2.698996e+04} +- equation: C5H91X3 => C4H6 + CH3 # Reaction 865 + rate-constant: {A: 7.554e+14, b: -0.52, Ea: 3.852008e+04} +- equation: C4H6 + CH3 => C5H91X3 # Reaction 866 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7799.95} +- equation: C2H3OH + O2 <=> CH2CHO + HO2 # Reaction 867 + rate-constant: {A: 5.31e+11, b: 0.21, Ea: 3.983007e+04} +- equation: C2H3OH + O <=> CH2CHO + OH # Reaction 868 + rate-constant: {A: 1.875e+06, b: 1.9, Ea: -859.94} +- equation: C2H3OH + OH <=> CH2CHO + H2O # Reaction 869 + rate-constant: {A: 3.33e+09, b: 1.1, Ea: 540.39} +- equation: C2H3OH + CH3 <=> CH2CHO + CH4 # Reaction 870 + rate-constant: {A: 2.03e-08, b: 5.9, Ea: 1052.1} +- equation: C2H3OH + CH3O2 <=> CH2CHO + CH3O2H # Reaction 871 + rate-constant: {A: 3400.0, b: 2.5, Ea: 8922.08} +- equation: C2H3OH + H <=> CH2CHO + H2 # Reaction 872 + rate-constant: {A: 1480.0, b: 3.077, Ea: 7219.89} +- equation: C2H3OH + H <=> C2H4OH # Reaction 873 + rate-constant: {A: 3.01e+08, b: 1.577, Ea: 3669.93} +- equation: C2H3OH + HO2 <=> CH3CHO + HO2 # Reaction 874 + rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6809.99} +- equation: C2H3OH <=> CH3CHO # Reaction 875 + rate-constant: {A: 4.42e+42, b: -9.09, Ea: 6.706931e+04} +- equation: CH2CCH2OH + H2O2 <=> C3H5OH + HO2 # Reaction 876 + rate-constant: {A: 3.01e+09, b: 0.0, Ea: 2582.93} +- equation: C3H5OH + OH <=> CH2CCH2OH + H2O # Reaction 877 + rate-constant: {A: 5.06e+12, b: 0.0, Ea: 5960.09} +- equation: C3H5OH + H <=> CH2CCH2OH + H2 # Reaction 878 + rate-constant: {A: 3.9e+05, b: 2.5, Ea: 5820.98} +- equation: C3H5OH + O2 <=> CH2CCH2OH + HO2 # Reaction 879 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.069001e+04} +- equation: C3H5OH + CH3 <=> CH2CCH2OH + CH4 # Reaction 880 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: 8030.11} +- equation: CH2CCH2OH + CH3 <=> IXC4H7OH # Reaction 881 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH + H <=> C3H5OH # Reaction 882 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH + O2 => CH2OH + CO + CH2O # Reaction 883 + rate-constant: {A: 4.335e+12, b: 0.0, Ea: 0.0} +- equation: CH2CCH2OH <=> C2H2 + CH2OH # Reaction 884 + rate-constant: {A: 2.163e+40, b: -8.31, Ea: 4.510994e+04} +- equation: AXC3H4 + OH <=> CH2CCH2OH # Reaction 885 + rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2000.0} +- equation: NXC4H9CHO + O2 <=> NXC4H9CO + HO2 # Reaction 886 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.755999e+04} +- equation: NXC4H9CHO + OH <=> NXC4H9CO + H2O # Reaction 887 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1299.95} +- equation: NXC4H9CHO + H <=> NXC4H9CO + H2 # Reaction 888 + rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.03} +- equation: NXC4H9CHO + O <=> NXC4H9CO + OH # Reaction 889 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: NXC4H9CHO + HO2 <=> NXC4H9CO + H2O2 # Reaction 890 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC4H9CHO + CH3 <=> NXC4H9CO + CH4 # Reaction 891 + rate-constant: {A: 8.9e-04, b: 4.62, Ea: 3210.09} +- equation: NXC4H9CHO + CH3O <=> NXC4H9CO + CH3OH # Reaction 892 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: NXC4H9CHO + CH3O2 <=> NXC4H9CO + CH3O2H # Reaction 893 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC4H9CO <=> PXC4H9 + CO # Reaction 894 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: AXC3H5CHO => AXC3H5 + HCO # Reaction 895 + rate-constant: {A: 1.813e+19, b: -1.08, Ea: 6.847992e+04} +- equation: AXC3H5 + HCO => AXC3H5CHO # Reaction 896 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: AXC3H5CHO + OH => AXC3H5CO + H2O # Reaction 897 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: AXC3H5CO + H2O => AXC3H5CHO + OH # Reaction 898 + rate-constant: {A: 1.741e+10, b: 0.76, Ea: 3.120005e+04} +- equation: AXC3H5CHO + OH => C2H3CHCHO + H2O # Reaction 899 + rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.04} +- equation: C2H3CHCHO + H2O => AXC3H5CHO + OH # Reaction 900 + rate-constant: {A: 1.246e+08, b: 1.79, Ea: 3.492997e+04} +- equation: AXC3H5CHO + HO2 => AXC3H5CO + H2O2 # Reaction 901 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: AXC3H5CO + H2O2 => AXC3H5CHO + HO2 # Reaction 902 + rate-constant: {A: 1.152e+13, b: -0.33, Ea: 1.198996e+04} +- equation: AXC3H5CHO + HO2 => C2H3CHCHO + H2O2 # Reaction 903 + rate-constant: {A: 9630.0, b: 2.6, Ea: 1.390989e+04} +- equation: C2H3CHCHO + H2O2 => AXC3H5CHO + HO2 # Reaction 904 + rate-constant: {A: 2.283e+06, b: 2.06, Ea: 1.766993e+04} +- equation: AXC3H5CHO + CH3O2 => AXC3H5CO + CH3O2H # Reaction 905 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: AXC3H5CO + CH3O2H => AXC3H5CHO + CH3O2 # Reaction 906 + rate-constant: {A: 1.579e+13, b: -0.51, Ea: 1.127008e+04} +- equation: AXC3H5CHO + CH3O2 => C2H3CHCHO + CH3O2H # Reaction 907 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.704995e+04} +- equation: C2H3CHCHO + CH3O2H => AXC3H5CHO + CH3O2 # Reaction 908 + rate-constant: {A: 1.939e+15, b: -0.72, Ea: 2.009011e+04} +- equation: AXC3H5CO => AXC3H5 + CO # Reaction 909 + rate-constant: {A: 6.199e+15, b: -1.09, Ea: -330.07} +- equation: AXC3H5 + CO => AXC3H5CO # Reaction 910 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.99} +- equation: NXC4H9COCH3 + OH => NXC4H9COCH2 + H2O # Reaction 911 + rate-constant: {A: 5.1e+11, b: 0.0, Ea: 1191.92} +- equation: NXC4H9COCH2 + H2O => NXC4H9COCH3 + OH # Reaction 912 + rate-constant: {A: 6.786e+13, b: -0.7, Ea: 2.767997e+04} +- equation: NXC4H9COCH3 + HO2 => NXC4H9COCH2 + H2O2 # Reaction 913 + rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.469001e+04} +- equation: NXC4H9COCH2 + H2O2 => NXC4H9COCH3 + HO2 # Reaction 914 + rate-constant: {A: 1.88e+07, b: 1.52, Ea: 9712.0} +- equation: NXC4H9COCH3 + CH3O2 => NXC4H9COCH2 + CH3O2H # Reaction 915 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.758007e+04} +- equation: NXC4H9COCH2 + CH3O2H => NXC4H9COCH3 + CH3O2 # Reaction 916 + rate-constant: {A: 9.77e+15, b: -1.21, Ea: 1.188002e+04} +- equation: NXC4H9COCH2 => PXC4H9 + CH2CO # Reaction 917 + rate-constant: {A: 1.554e+18, b: -1.41, Ea: 4.314006e+04} +- equation: PXC4H9 + CH2CO => NXC4H9COCH2 # Reaction 918 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.15999e+04} +- equation: NXC3H7CHO + O2 <=> NXC3H7CO + HO2 # Reaction 919 + rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.755999e+04} +- equation: NXC3H7CHO + OH <=> NXC3H7CO + H2O # Reaction 920 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1299.95} +- equation: NXC3H7CHO + H <=> NXC3H7CO + H2 # Reaction 921 + rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.03} +- equation: NXC3H7CHO + O <=> NXC3H7CO + OH # Reaction 922 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: NXC3H7CHO + HO2 <=> NXC3H7CO + H2O2 # Reaction 923 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC3H7CHO + CH3 <=> NXC3H7CO + CH4 # Reaction 924 + rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.09} +- equation: NXC3H7CHO + CH3O <=> NXC3H7CO + CH3OH # Reaction 925 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: NXC3H7CHO + CH3O2 <=> NXC3H7CO + CH3O2H # Reaction 926 + rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.020005e+04} +- equation: NXC3H7CO <=> NXC3H7 + CO # Reaction 927 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C2H5 + HCO <=> C2H5CHO # Reaction 928 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: C2H5CHO + H <=> C2H5CO + H2 # Reaction 929 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C2H5CHO + O <=> C2H5CO + OH # Reaction 930 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C2H5CHO + OH <=> C2H5CO + H2O # Reaction 931 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: C2H5CHO + CH3 <=> C2H5CO + CH4 # Reaction 932 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.09} +- equation: C2H5CHO + HO2 <=> C2H5CO + H2O2 # Reaction 933 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C2H5CHO + CH3O <=> C2H5CO + CH3OH # Reaction 934 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H # Reaction 935 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.191993e+04} +- equation: C2H5CHO + C2H5 <=> C2H5CO + C2H6 # Reaction 936 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8000.0} +- equation: C2H5CHO + C2H5O <=> C2H5CO + C2H5OH # Reaction 937 + rate-constant: {A: 6.026e+11, b: 0.0, Ea: 3299.95} +- equation: C2H5CHO + O2 <=> C2H5CO + HO2 # Reaction 938 + rate-constant: {A: 1.005e+13, b: 0.0, Ea: 4.070005e+04} +- equation: C2H5CHO + C2H3 <=> C2H5CO + C2H4 # Reaction 939 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C2H5 + CO <=> C2H5CO # Reaction 940 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: C4H7CHO1X4 + OH => C4H7CO1X4 + H2O # Reaction 941 + rate-constant: {A: 3.37e+12, b: 0.0, Ea: -615.92} +- equation: C4H7CO1X4 + H2O => C4H7CHO1X4 + OH # Reaction 942 + rate-constant: {A: 2.398e+12, b: -0.02, Ea: 3.094001e+04} +- equation: C4H7CHO1X4 + HO2 => C4H7CO1X4 + H2O2 # Reaction 943 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: C4H7CO1X4 + H2O2 => C4H7CHO1X4 + HO2 # Reaction 944 + rate-constant: {A: 4.225e+12, b: -0.35, Ea: 1.201004e+04} +- equation: C4H7CHO1X4 + CH3O2 => C4H7CO1X4 + CH3O2H # Reaction 945 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C4H7CO1X4 + CH3O2H => C4H7CHO1X4 + CH3O2 # Reaction 946 + rate-constant: {A: 4.861e+13, b: -0.52, Ea: 1.296989e+04} +- equation: C4H7CO1X4 => C4H71X4 + CO # Reaction 947 + rate-constant: {A: 7.372e+18, b: -1.76, Ea: 1.522992e+04} +- equation: C4H71X4 + CO => C4H7CO1X4 # Reaction 948 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.99} +- equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 949 + duplicate: true + type: falloff + low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.45999e+04} + high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69001e+04} + Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} +- equation: CH3CO + H <=> CH2CO + H2 # Reaction 950 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + O <=> CH2CO + OH # Reaction 951 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + CH3 <=> CH2CO + CH4 # Reaction 952 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CO <=> C2H3CO # Reaction 953 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: PXC4H9 <=> SXC4H9 # Reaction 954 + duplicate: true + rate-constant: {A: 3.56e+10, b: 0.88, Ea: 3.729995e+04} +- equation: PXC4H9 <=> SXC4H9 # Reaction 955 + duplicate: true + rate-constant: {A: 3.8e+10, b: 0.67, Ea: 3.65999e+04} +- equation: C2H5 + C2H4 <=> PXC4H9 # Reaction 956 + rate-constant: {A: 1.32e+04, b: 2.48, Ea: 6130.02} +- equation: C3H6 + CH3 <=> SXC4H9 # Reaction 957 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: C4H8X1 + H <=> PXC4H9 # Reaction 958 + rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2619.98} +- equation: C4H8X1 + H <=> SXC4H9 # Reaction 959 + rate-constant: {A: 4.24e+11, b: 0.51, Ea: 1229.92} +- equation: PXC4H9 + O2 <=> C4H8X1 + HO2 # Reaction 960 + rate-constant: {A: 0.837, b: 3.59, Ea: 1.196009e+04} +- equation: SXC4H9 + O2 <=> C4H8X1 + HO2 # Reaction 961 + rate-constant: {A: 0.535, b: 3.71, Ea: 9321.94} +- equation: C2H3 + C2H5 <=> C4H8X1 # Reaction 962 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: AXC3H5 + CH3 (+M) <=> C4H8X1 (+M) # Reaction 963 + type: falloff + low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} + high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.19} + Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} + efficiencies: {H2: 2.0, H2O: 6.0, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, + C2H6: 3.0} +- equation: H + C4H71X3 <=> C4H8X1 # Reaction 964 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: PXC4H9 + O2 <=> PXC4H9O2 # Reaction 965 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: SXC4H9 + O2 <=> SXC4H9O2 # Reaction 966 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: PXC4H9O2 <=> C4H8OOH1X2 # Reaction 967 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.18499e+04} +- equation: PXC4H9O2 <=> C4H8OOH1X3 # Reaction 968 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: PXC4H9O2 <=> C4H8OOH1X4 # Reaction 969 + rate-constant: {A: 4.688e+09, b: 0.0, Ea: 2.23499e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X1 # Reaction 970 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3.45e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X3 # Reaction 971 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.18499e+04} +- equation: SXC4H9O2 <=> C4H8OOH2X4 # Reaction 972 + rate-constant: {A: 3.75e+10, b: 0.0, Ea: 2.44001e+04} +- equation: PXC4H9O2 <=> C4H8X1 + HO2 # Reaction 973 + rate-constant: {A: 4.308e+36, b: -7.5, Ea: 3.951004e+04} +- equation: SXC4H9O2 <=> C4H8X1 + HO2 # Reaction 974 + rate-constant: {A: 5.98e+42, b: -9.43, Ea: 4.153011e+04} +- equation: SXC4H9O2 <=> C4H8X2 + HO2 # Reaction 975 + rate-constant: {A: 4.308e+36, b: -7.5, Ea: 3.951004e+04} +- equation: C4H8X1 + HO2 <=> C4H8OOH1X2 # Reaction 976 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: C4H8X1 + HO2 <=> C4H8OOH2X1 # Reaction 977 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.175e+04} +- equation: C4H8X2 + HO2 <=> C4H8OOH2X3 # Reaction 978 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.175e+04} +- equation: C4H8OOH1X2 <=> C4H8O1X2 + OH # Reaction 979 + rate-constant: {A: 1.38e+12, b: 0.0, Ea: 1.59001e+04} +- equation: C4H8OOH1X3 <=> C4H8O1X3 + OH # Reaction 980 + rate-constant: {A: 2.04e+11, b: 0.0, Ea: 1.95e+04} +- equation: C4H8OOH1X4 <=> C4H8O1X4 + OH # Reaction 981 + rate-constant: {A: 5.13e+10, b: 0.0, Ea: 1.479995e+04} +- equation: C4H8OOH2X1 <=> C4H8O1X2 + OH # Reaction 982 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 1.7e+04} +- equation: C4H8OOH2X3 <=> C4H8O2X3 + OH # Reaction 983 + rate-constant: {A: 1.38e+12, b: 0.0, Ea: 1.59001e+04} +- equation: C4H8OOH2X4 <=> C4H8O1X3 + OH # Reaction 984 + rate-constant: {A: 4.47e+11, b: 0.0, Ea: 2.19001e+04} +- equation: C4H8OOH1X1 <=> NXC3H7CHO + OH # Reaction 985 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1500.0} +- equation: C4H8OOH2X2 <=> C2H5COCH3 + OH # Reaction 986 + rate-constant: {A: 9.0e+14, b: 0.0, Ea: 1500.0} +- equation: C4H8OOH1X3 => OH + CH2O + C3H6 # Reaction 987 + rate-constant: {A: 6.635e+13, b: -0.16, Ea: 2.99001e+04} +- equation: C4H8OOH2X4 => OH + CH3CHO + C2H4 # Reaction 988 + rate-constant: {A: 1.945e+18, b: -1.63, Ea: 2.678991e+04} +- equation: C4H8OOH1X2 + O2 <=> C4H8OOH1X2O2 # Reaction 989 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X3 + O2 <=> C4H8OOH1X3O2 # Reaction 990 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X4 + O2 <=> C4H8OOH1X4O2 # Reaction 991 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X1 + O2 <=> C4H8OOH2X1O2 # Reaction 992 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X3 + O2 <=> C4H8OOH2X3O2 # Reaction 993 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH2X4 + O2 <=> C4H8OOH2X4O2 # Reaction 994 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: C4H8OOH1X2O2 <=> NC4KET12 + OH # Reaction 995 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.15e+04} +- equation: C4H8OOH1X3O2 <=> NC4KET13 + OH # Reaction 996 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.14001e+04} +- equation: C4H8OOH1X4O2 <=> NC4KET14 + OH # Reaction 997 + rate-constant: {A: 3.125e+09, b: 0.0, Ea: 1.93499e+04} +- equation: C4H8OOH2X1O2 <=> NC4KET21 + OH # Reaction 998 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.88499e+04} +- equation: C4H8OOH2X3O2 <=> NC4KET23 + OH # Reaction 999 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.88499e+04} +- equation: C4H8OOH2X4O2 <=> NC4KET24 + OH # Reaction 1000 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: NC4KET12 => C2H5CHO + HCO + OH # Reaction 1001 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET13 => CH3CHO + CH2CHO + OH # Reaction 1002 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET14 => CH2CH2CHO + CH2O + OH # Reaction 1003 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET21 => CH2O + C2H5CO + OH # Reaction 1004 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET23 => CH3CHO + CH3CO + OH # Reaction 1005 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: NC4KET24 => CH2O + CH3COCH2 + OH # Reaction 1006 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFX2 <=> CYCCCCJO + PXC4H9 # Reaction 1007 + rate-constant: {A: 4.214e+24, b: -2.329, Ea: 8.809106e+04} +- equation: BTHFX2 (+M) <=> C7H14X1 + CH2O (+M) # Reaction 1008 + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1009 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.1e+83, b: -18.72, Ea: 9.684011e+04} + high-P-rate-constant: {A: 1.24e+25, b: -2.29, Ea: 8.533007e+04} + Troe: {A: 9.035e-06, T3: 505.7, T1: 1.414e+10, T2: 2471.0} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1010 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: BTHFX2 (+M) <=> C3H6 + NXC4H9CHO (+M) # Reaction 1011 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: BTHFX2 (+M) <=> C2H4 + NXC4H9COCH3 (+M) # Reaction 1012 + duplicate: true + type: falloff + low-P-rate-constant: {A: 7.95e+78, b: -17.51, Ea: 9.951004e+04} + high-P-rate-constant: {A: 2.81e+22, b: -1.59, Ea: 8.840798e+04} +- equation: BTHFX2 (+M) <=> C2H4 + NXC4H9COCH3 (+M) # Reaction 1013 + duplicate: true + type: falloff + low-P-rate-constant: {A: 6.632e+59, b: -12.13, Ea: 8.471989e+04} + high-P-rate-constant: {A: 5.53e+24, b: -2.23, Ea: 8.901004e+04} + Troe: {A: 0.2438, T3: 744.1, T1: 5.0e+09, T2: 5.0e+09} + note: FCCHECK/ 0.9059 436.6 0.09413 2.633e+07 1 2833 +- equation: BTHFRX2 + H <=> BTHFX2 # Reaction 1014 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + H <=> BTHFX2 # Reaction 1015 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + H <=> BTHFX2 # Reaction 1016 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + H <=> BTHFX2 # Reaction 1017 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX6 + H <=> BTHFX2 # Reaction 1018 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX7 + H <=> BTHFX2 # Reaction 1019 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX8 + H <=> BTHFX2 # Reaction 1020 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX9 + H <=> BTHFX2 # Reaction 1021 + rate-constant: {A: 4.048e+13, b: 0.0, Ea: 0.0} +- equation: BTHFX2 + H <=> BTHFRX2 + H2 # Reaction 1022 + rate-constant: {A: 1.96e+05, b: 2.354, Ea: 637.67} +- equation: BTHFX2 + H <=> BTHFRX3 + H2 # Reaction 1023 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: BTHFX2 + H <=> BTHFRX4 + H2 # Reaction 1024 + rate-constant: {A: 1690.0, b: 3.005, Ea: 3.82} +- equation: BTHFX2 + H <=> BTHFRX5 + H2 # Reaction 1025 + rate-constant: {A: 5.8e+06, b: 2.015, Ea: 3303.78} +- equation: BTHFX2 + H <=> BTHFRX6 + H2 # Reaction 1026 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 6471.08} +- equation: BTHFX2 + H <=> BTHFRX7 + H2 # Reaction 1027 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 4471.08} +- equation: BTHFX2 + H <=> BTHFRX8 + H2 # Reaction 1028 + rate-constant: {A: 3.269e+05, b: 2.4, Ea: 4471.08} +- equation: BTHFX2 + H <=> BTHFRX9 + H2 # Reaction 1029 + rate-constant: {A: 8.765e+05, b: 2.54, Ea: 6755.98} +- equation: BTHFX2 + CH3 <=> BTHFRX2 + CH4 # Reaction 1030 + rate-constant: {A: 1220.0, b: 2.818, Ea: 8721.08} +- equation: BTHFX2 + CH3 <=> BTHFRX3 + CH4 # Reaction 1031 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: BTHFX2 + CH3 <=> BTHFRX4 + CH4 # Reaction 1032 + rate-constant: {A: 540.0, b: 2.887, Ea: 1.2413e+04} +- equation: BTHFX2 + CH3 <=> BTHFRX5 + CH4 # Reaction 1033 + rate-constant: {A: 4.185e-04, b: 4.6, Ea: 4213.91} +- equation: BTHFX2 + CH3 <=> BTHFRX6 + CH4 # Reaction 1034 + rate-constant: {A: 0.7435, b: 3.46, Ea: 7481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX7 + CH4 # Reaction 1035 + rate-constant: {A: 0.7435, b: 3.46, Ea: 5481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX8 + CH4 # Reaction 1036 + rate-constant: {A: 0.7435, b: 3.46, Ea: 5481.12} +- equation: BTHFX2 + CH3 <=> BTHFRX9 + CH4 # Reaction 1037 + rate-constant: {A: 0.453, b: 3.65, Ea: 7153.92} +- equation: BTHFX2 + OH <=> BTHFRX2 + H2O # Reaction 1038 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: -2630.02} +- equation: BTHFX2 + OH <=> BTHFRX3 + H2O # Reaction 1039 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -434.99} +- equation: BTHFX2 + OH <=> BTHFRX4 + H2O # Reaction 1040 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -434.99} +- equation: BTHFX2 + OH <=> BTHFRX5 + H2O # Reaction 1041 + rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1630.02} +- equation: BTHFX2 + OH <=> BTHFRX6 + H2O # Reaction 1042 + rate-constant: {A: 1.289e+09, b: 1.07, Ea: 1592.64} +- equation: BTHFX2 + OH <=> BTHFRX7 + H2O # Reaction 1043 + rate-constant: {A: 7.9e+06, b: 1.811, Ea: -1015.49} +- equation: BTHFX2 + OH <=> BTHFRX8 + H2O # Reaction 1044 + rate-constant: {A: 5.56e+09, b: 0.935, Ea: 504.54} +- equation: BTHFX2 + OH <=> BTHFRX9 + H2O # Reaction 1045 + rate-constant: {A: 1.926e+07, b: 1.813, Ea: 868.31} +- equation: BTHFX2 + HO2 <=> BTHFRX2 + H2O2 # Reaction 1046 + rate-constant: {A: 1.4e+04, b: 2.69, Ea: 1.534799e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX3 + H2O2 # Reaction 1047 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.798207e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX4 + H2O2 # Reaction 1048 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.798207e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX5 + H2O2 # Reaction 1049 + rate-constant: {A: 2.8e+04, b: 2.69, Ea: 1.634799e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX6 + H2O2 # Reaction 1050 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.565679e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX7 + H2O2 # Reaction 1051 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.371989e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX8 + H2O2 # Reaction 1052 + rate-constant: {A: 125.7, b: 3.37, Ea: 1.371989e+04} +- equation: BTHFX2 + HO2 <=> BTHFRX9 + H2O2 # Reaction 1053 + rate-constant: {A: 19.88, b: 3.59, Ea: 1.715989e+04} +- equation: BTHFX2 + O <=> BTHFRX2 + OH # Reaction 1054 + rate-constant: {A: 1.7e+08, b: 1.5, Ea: 385.04} +- equation: BTHFX2 + O <=> BTHFRX3 + OH # Reaction 1055 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3677.58} +- equation: BTHFX2 + O <=> BTHFRX4 + OH # Reaction 1056 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 3677.58} +- equation: BTHFX2 + O <=> BTHFRX5 + OH # Reaction 1057 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 1385.04} +- equation: BTHFX2 + O <=> BTHFRX6 + OH # Reaction 1058 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 4830.07} +- equation: BTHFX2 + O <=> BTHFRX7 + OH # Reaction 1059 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 2830.07} +- equation: BTHFX2 + O <=> BTHFRX8 + OH # Reaction 1060 + rate-constant: {A: 5.5e+05, b: 2.45, Ea: 2830.07} +- equation: BTHFX2 + O <=> BTHFRX9 + OH # Reaction 1061 + rate-constant: {A: 9.8e+05, b: 2.43, Ea: 4750.0} +- equation: BTHFX2 + CH3O <=> BTHFRX2 + CH3OH # Reaction 1062 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX3 + CH3OH # Reaction 1063 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX4 + CH3OH # Reaction 1064 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX5 + CH3OH # Reaction 1065 + rate-constant: {A: 2.9e+11, b: 0.0, Ea: 5500.0} +- equation: BTHFX2 + CH3O <=> BTHFRX6 + CH3OH # Reaction 1066 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 6570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX7 + CH3OH # Reaction 1067 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX8 + CH3OH # Reaction 1068 + rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4570.98} +- equation: BTHFX2 + CH3O <=> BTHFRX9 + CH3OH # Reaction 1069 + rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6457.93} +- equation: BTHFX2 + O2 <=> BTHFRX2 + HO2 # Reaction 1070 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.624737e+04} +- equation: BTHFX2 + O2 <=> BTHFRX3 + HO2 # Reaction 1071 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.294742e+04} +- equation: BTHFX2 + O2 <=> BTHFRX4 + HO2 # Reaction 1072 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.294742e+04} +- equation: BTHFX2 + O2 <=> BTHFRX5 + HO2 # Reaction 1073 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.724737e+04} +- equation: BTHFX2 + O2 <=> BTHFRX6 + HO2 # Reaction 1074 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 5.164006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX7 + HO2 # Reaction 1075 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 4.964006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX8 + HO2 # Reaction 1076 + rate-constant: {A: 2.676e+13, b: 0.0, Ea: 4.964006e+04} +- equation: BTHFX2 + O2 <=> BTHFRX9 + HO2 # Reaction 1077 + rate-constant: {A: 1.783e+13, b: 0.0, Ea: 5.228991e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX2 + CH3O2H # Reaction 1078 + rate-constant: {A: 1.5e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX3 + CH3O2H # Reaction 1079 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX4 + CH3O2H # Reaction 1080 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.75e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX5 + CH3O2H # Reaction 1081 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.85e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX6 + CH3O2H # Reaction 1082 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.680999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX7 + CH3O2H # Reaction 1083 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.480999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX8 + CH3O2H # Reaction 1084 + rate-constant: {A: 4.886, b: 3.58, Ea: 1.480999e+04} +- equation: BTHFX2 + CH3O2 <=> BTHFRX9 + CH3O2H # Reaction 1085 + rate-constant: {A: 0.693, b: 3.97, Ea: 1.828011e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX2 + C2H6 # Reaction 1086 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX3 + C2H6 # Reaction 1087 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX4 + C2H6 # Reaction 1088 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX5 + C2H6 # Reaction 1089 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.2e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX6 + C2H6 # Reaction 1090 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.24001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX7 + C2H6 # Reaction 1091 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.04001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX8 + C2H6 # Reaction 1092 + rate-constant: {A: 2.559e+10, b: 0.0, Ea: 1.04001e+04} +- equation: BTHFX2 + C2H5 <=> BTHFRX9 + C2H6 # Reaction 1093 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34001e+04} +- equation: BTHFRX4 <=> BTHFRX5 # Reaction 1094 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX3 <=> BTHFRX2 # Reaction 1095 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX4 <=> BTHFRX3 # Reaction 1096 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX2 <=> BTHFRX6 # Reaction 1097 + rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3.64001e+04} +- equation: BTHFRX2 <=> CJCOCGDCGCCCC # Reaction 1098 + rate-constant: {A: 7.41e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJCOCGDCGCCCC <=> C2H4 + NXC4H9COCH2 # Reaction 1099 + rate-constant: {A: 6.88e+11, b: 0.0, Ea: 1.448303e+04} +- equation: BTHFRX2 <=> CJCCCGDOGCCCC # Reaction 1100 + rate-constant: {A: 4.88e+13, b: 0.0, Ea: 2.163002e+04} +- equation: CJCCCGDOGCCCC <=> C2H4 + NXC4H9COCH2 # Reaction 1101 + rate-constant: {A: 2.76e+12, b: 0.0, Ea: 2.0674e+04} +- equation: BTHFRX3 <=> CJOCGCCCCGCDC # Reaction 1102 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.2337e+04} +- equation: CJOCGCCCCGCDC <=> CH2O + C7H131X3 # Reaction 1103 + rate-constant: {A: 3.79e+13, b: 0.0, Ea: 1.747108e+04} +- equation: BTHFRX3 <=> OJCCCDCCCCC # Reaction 1104 + rate-constant: {A: 2.22e+13, b: 0.0, Ea: 2.958795e+04} +- equation: OJCCCDCCCCC <=> CH2O + C7H131X3 # Reaction 1105 + rate-constant: {A: 1.29e+13, b: 0.424, Ea: 1.904804e+04} +- equation: BTHFRX4 <=> CDCCCGCCCCGOJ # Reaction 1106 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.0951e+04} +- equation: CDCCCGCCCCGOJ <=> AXC3H5 + NXC4H9CHO # Reaction 1107 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.649092e+04} +- equation: BTHFRX4 <=> CDCCOCJCCCC # Reaction 1108 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.161998e+04} +- equation: CDCCOCJCCCC <=> AXC3H5 + NXC4H9CHO # Reaction 1109 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.551099e+04} +- equation: BTHFRX5 <=> CDCOCGCJGC4 # Reaction 1110 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.326888e+04} +- equation: CDCOCGCJGC4 <=> C6H12X1 + CH2CHO # Reaction 1111 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.104207e+04} +- equation: BTHFRX5 <=> ODCCCCJCCCC # Reaction 1112 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.182098e+04} +- equation: ODCCCCJCCCC <=> C6H12X1 + CH2CHO # Reaction 1113 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.978896e+04} +- equation: BTHFRX6 <=> CJCCOCDCCCC # Reaction 1114 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.177294e+04} +- equation: CJCCOCDCCCC => C2H4 + C5H91X1 + CH2O # Reaction 1115 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2.535803e+04} +- equation: BTHFRX6 <=> OJCCCCDCCCC # Reaction 1116 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.835492e+04} +- equation: OJCCCCDCCCC <=> CH2O + C7H133X1 # Reaction 1117 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.402892e+04} +- equation: CYCCCDCO + PXC4H9 <=> BTHFRX3 # Reaction 1118 + rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.02} +- equation: BTHFRX6 <=> C2H5 + CYCCCCGOGCDC # Reaction 1119 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX7 <=> C4H8X1 + CYCCCCJO # Reaction 1120 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX7 <=> CH3 + CYCCCCGOGCCDC # Reaction 1121 + rate-constant: {A: 2.651e+09, b: 1.08, Ea: 2.938791e+04} +- equation: BTHFRX8 <=> C3H6 + C5H9OX1 # Reaction 1122 + rate-constant: {A: 1.029e+12, b: 0.5, Ea: 2.76501e+04} +- equation: BTHFRX9 => 2 C2H4 + CYCCCCJO # Reaction 1123 + rate-constant: {A: 3.579e+12, b: 0.31, Ea: 2.723805e+04} +- equation: BTHFRX2 <=> CYCCCDCGCCCCGO + H # Reaction 1124 + rate-constant: {A: 2.84e+14, b: 0.0, Ea: 3.778489e+04} +- equation: BTHFRX3 <=> CYCCCDCGCCCCGO + H # Reaction 1125 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: BTHFRX3 <=> CYCCDCCGCCCCGO + H # Reaction 1126 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: BTHFRX4 <=> CYCCDCCGCCCCGO + H # Reaction 1127 + rate-constant: {A: 1.94e+14, b: 0.0, Ea: 3.760994e+04} +- equation: BTHFRX4 <=> CYCDCCCGCCCCGO + H # Reaction 1128 + rate-constant: {A: 3.37e+14, b: 0.0, Ea: 3.358293e+04} +- equation: CYCDCCCGCCCCGO + H <=> BTHFRX5 # Reaction 1129 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 3700.05} +- equation: CYCCCCGOGCDCCC + H <=> BTHFRX6 # Reaction 1130 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCDCCC + H <=> BTHFRX7 # Reaction 1131 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCDCC + H <=> BTHFRX7 # Reaction 1132 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCDCC + H <=> BTHFRX8 # Reaction 1133 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCCDC + H <=> BTHFRX8 # Reaction 1134 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: CYCCCCGOGCCCDC + H <=> BTHFRX9 # Reaction 1135 + rate-constant: {A: 1.636e+11, b: 0.51, Ea: 2619.98} +- equation: BTHFRX5 + H <=> CYCDCCCGCCCCGO + H2 # Reaction 1136 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + OH <=> CYCDCCCGCCCCGO + H2O # Reaction 1137 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + O <=> CYCDCCCGCCCCGO + OH # Reaction 1138 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + CH3 <=> CYCDCCCGCCCCGO + CH4 # Reaction 1139 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX5 + CH3O <=> CYCDCCCGCCCCGO + CH3OH # Reaction 1140 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + H <=> CYCCDCCGCCCCGO + H2 # Reaction 1141 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + OH <=> CYCCDCCGCCCCGO + H2O # Reaction 1142 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + O <=> CYCCDCCGCCCCGO + OH # Reaction 1143 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + CH3 <=> CYCCDCCGCCCCGO + CH4 # Reaction 1144 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX4 + CH3O <=> CYCCDCCGCCCCGO + CH3OH # Reaction 1145 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + H <=> CYCCDCCGCCCCGO + H2 # Reaction 1146 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + OH <=> CYCCDCCGCCCCGO + H2O # Reaction 1147 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + O <=> CYCCDCCGCCCCGO + OH # Reaction 1148 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + CH3 <=> CYCCDCCGCCCCGO + CH4 # Reaction 1149 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + CH3O <=> CYCCDCCGCCCCGO + CH3OH # Reaction 1150 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + H <=> CYCCCDCGCCCCGO + H2 # Reaction 1151 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + OH <=> CYCCCDCGCCCCGO + H2O # Reaction 1152 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + O <=> CYCCCDCGCCCCGO + OH # Reaction 1153 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + CH3 <=> CYCCCDCGCCCCGO + CH4 # Reaction 1154 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + CH3O <=> CYCCCDCGCCCCGO + CH3OH # Reaction 1155 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1156 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCDCCCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1157 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCDCCCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1158 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCDCCCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1159 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCDCCCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1160 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCDCCCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1161 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCDCCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1162 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCDCCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1163 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCDCCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1164 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCDCCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1165 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCDCCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1166 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCDCCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1167 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCDCGCCCCGO + H <=> CYCDCCJCGCCCCGO + H2 # Reaction 1168 + rate-constant: {A: 3.38e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCDCGCCCCGO + OH <=> CYCDCCJCGCCCCGO + H2O # Reaction 1169 + rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.93} +- equation: CYCCCDCGCCCCGO + HO2 <=> CYCDCCJCGCCCCGO + H2O2 # Reaction 1170 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.05e+04} +- equation: CYCCCDCGCCCCGO + O <=> CYCDCCJCGCCCCGO + OH # Reaction 1171 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1969.89} +- equation: CYCCCDCGCCCCGO + CH3 <=> CYCDCCJCGCCCCGO + CH4 # Reaction 1172 + rate-constant: {A: 3.69, b: 3.31, Ea: 4000.0} +- equation: CYCCCDCGCCCCGO + CH3O <=> CYCDCCJCGCCCCGO + CH3OH # Reaction 1173 + rate-constant: {A: 40.0, b: 2.9, Ea: 8609.94} +- equation: CYCCCCGOGCDCCC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1174 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCDCCC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1175 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDCCC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1176 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCDCCC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1177 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCDCCC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1178 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCDCCC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1179 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDCCC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1180 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDCC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1181 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCDCC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1182 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDCC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1183 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCDCC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1184 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCDCC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1185 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCDCC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1186 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDCC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1187 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCCDC + H <=> CYCCCCGOGCDCCJC + H2 # Reaction 1188 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCCDC + O <=> CYCCCCGOGCDCCJC + OH # Reaction 1189 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCCDC + OH <=> CYCCCCGOGCDCCJC + H2O # Reaction 1190 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCCDC + CH3 <=> CYCCCCGOGCDCCJC + CH4 # Reaction 1191 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCCDC + HO2 <=> CYCCCCGOGCDCCJC + H2O2 # Reaction 1192 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCCDC + CH3O2 <=> CYCCCCGOGCDCCJC + CH3O2H # Reaction 1193 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCCDC + CH3O <=> CYCCCCGOGCDCCJC + CH3OH # Reaction 1194 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCDC + H <=> CYCCCCGOGCDCJ + H2 # Reaction 1195 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCDC + O <=> CYCCCCGOGCDCJ + OH # Reaction 1196 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDC + OH <=> CYCCCCGOGCDCJ + H2O # Reaction 1197 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCDC + CH3 <=> CYCCCCGOGCDCJ + CH4 # Reaction 1198 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCDC + HO2 <=> CYCCCCGOGCDCJ + H2O2 # Reaction 1199 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCDC + CH3O2 <=> CYCCCCGOGCDCJ + CH3O2H # Reaction 1200 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDC + CH3O <=> CYCCCCGOGCDCJ + CH3OH # Reaction 1201 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDC + H <=> CYCCCCGOGCJCDC + H2 # Reaction 1202 + rate-constant: {A: 3.458e+06, b: 2.4, Ea: 4471.08} +- equation: CYCCCCGOGCCDC + O <=> CYCCCCGOGCJCDC + OH # Reaction 1203 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDC + OH <=> CYCCCCGOGCJCDC + H2O # Reaction 1204 + rate-constant: {A: 9.204e+08, b: 1.61, Ea: -34.89} +- equation: CYCCCCGOGCCDC + CH3 <=> CYCCCCGOGCJCDC + CH4 # Reaction 1205 + rate-constant: {A: 12.1, b: 3.46, Ea: 5481.12} +- equation: CYCCCCGOGCCDC + HO2 <=> CYCCCCGOGCJCDC + H2O2 # Reaction 1206 + rate-constant: {A: 157.3, b: 3.37, Ea: 1.371989e+04} +- equation: CYCCCCGOGCCDC + CH3O2 <=> CYCCCCGOGCJCDC + CH3O2H # Reaction 1207 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDC + CH3O <=> CYCCCCGOGCJCDC + CH3OH # Reaction 1208 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCDCCCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1209 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCDCCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1210 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCCCDCGCCCCGO + OH <=> CYCJCGOHGCCGC4GO # Reaction 1211 + rate-constant: {A: 2.3e+12, b: 0.0, Ea: -1109.94} +- equation: CYCJCGOHGCCGC4GO => C6H12X1 + HCOHCO + H # Reaction 1212 + rate-constant: {A: 1.25e+10, b: 0.79, Ea: 2.629995e+04} +- equation: CYCDCCCGCCCCGO + O <=> HCOHCO + C6H12X1 # Reaction 1213 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCDCCCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1214 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCDCCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1215 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCDCGCCCCGO + O <=> C2H3CHO + NXC4H9CHO # Reaction 1216 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1217 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCDCC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1218 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCCDC + OH <=> CYCCCCJO + IXC4H7OH # Reaction 1219 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCDC + OH <=> CYCCCCJO + C2H3OH # Reaction 1220 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCCDC + OH <=> CYCCCCJO + C3H5OH # Reaction 1221 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: CYCCCCGOGCDCCC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1222 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCDCC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1223 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCCDC + O <=> C2H5CHO + C4H7CHO1X4 # Reaction 1224 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCDC + O <=> C2H5CHO + C2H3CHO # Reaction 1225 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: CYCCCCGOGCCDC + O <=> C2H5CHO + AXC3H5CHO # Reaction 1226 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: C6H11CHCHO <=> CYCDCCJCGCCCCGO # Reaction 1227 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.829995e+04} +- equation: C6H11CHCHO <=> C7H131X3 + CO # Reaction 1228 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCDCCJC <=> CYCCCCJO + C4H6 # Reaction 1229 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCCCCGOGCDCJ <=> CYCCCCJO + C2H2 # Reaction 1230 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCCCCGOGCJCDC => CH2O + C2H4 + NXC4H5 # Reaction 1231 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: CYCDCCJCGCCCCGO + H <=> CYCDCCCGCCCCGO # Reaction 1232 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCCCCGO + H <=> CYCCDCCGCCCCGO # Reaction 1233 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCDCCJCGCCCCGO + H <=> CYCCCDCGCCCCGO # Reaction 1234 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCDCCC # Reaction 1235 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCCDCC # Reaction 1236 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCCJC + H <=> CYCCCCGOGCCCDC # Reaction 1237 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCDCJ + H <=> CYCCCCGOGCDC # Reaction 1238 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: CYCCCCGOGCJCDC + H <=> CYCCCCGOGCCDC # Reaction 1239 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: BTHFRX2 + O2 <=> BTHFRX2O2 # Reaction 1240 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX3 + O2 <=> BTHFRX3O2 # Reaction 1241 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX4 + O2 <=> BTHFRX4O2 # Reaction 1242 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX5 + O2 <=> BTHFRX5O2 # Reaction 1243 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFRX6 + O2 <=> BTHFRX6O2 # Reaction 1244 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX7 + O2 <=> BTHFRX7O2 # Reaction 1245 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX8 + O2 <=> BTHFRX8O2 # Reaction 1246 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: BTHFRX9 + O2 <=> BTHFRX9O2 # Reaction 1247 + rate-constant: {A: 8.898e+10, b: 0.23, Ea: -1580.07} +- equation: BTHFRX2 + BTHFRX2O2 <=> 2 BTHFRX2O # Reaction 1248 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX3O2 <=> BTHFRX2O + BTHFRX3O # Reaction 1249 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX4O2 <=> BTHFRX2O + BTHFRX4O # Reaction 1250 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX5O2 <=> BTHFRX2O + BTHFRX5O # Reaction 1251 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX6O2 <=> BTHFRX2O + BTHFRX6O # Reaction 1252 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX7O2 <=> BTHFRX2O + BTHFRX7O # Reaction 1253 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX8O2 <=> BTHFRX2O + BTHFRX8O # Reaction 1254 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + BTHFRX9O2 <=> BTHFRX2O + BTHFRX9O # Reaction 1255 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX2O2 <=> BTHFRX3O + BTHFRX2O # Reaction 1256 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX3O2 <=> 2 BTHFRX3O # Reaction 1257 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX4O2 <=> BTHFRX3O + BTHFRX4O # Reaction 1258 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX5O2 <=> BTHFRX3O + BTHFRX5O # Reaction 1259 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX6O2 <=> BTHFRX3O + BTHFRX6O # Reaction 1260 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX7O2 <=> BTHFRX3O + BTHFRX7O # Reaction 1261 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX8O2 <=> BTHFRX3O + BTHFRX8O # Reaction 1262 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + BTHFRX9O2 <=> BTHFRX3O + BTHFRX9O # Reaction 1263 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX2O2 <=> BTHFRX4O + BTHFRX2O # Reaction 1264 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX3O2 <=> BTHFRX4O + BTHFRX3O # Reaction 1265 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX4O2 <=> 2 BTHFRX4O # Reaction 1266 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX5O2 <=> BTHFRX4O + BTHFRX5O # Reaction 1267 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX6O2 <=> BTHFRX4O + BTHFRX6O # Reaction 1268 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX7O2 <=> BTHFRX4O + BTHFRX7O # Reaction 1269 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX8O2 <=> BTHFRX4O + BTHFRX8O # Reaction 1270 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + BTHFRX9O2 <=> BTHFRX4O + BTHFRX9O # Reaction 1271 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX2O2 <=> BTHFRX5O + BTHFRX2O # Reaction 1272 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX3O2 <=> BTHFRX5O + BTHFRX3O # Reaction 1273 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX4O2 <=> BTHFRX5O + BTHFRX4O # Reaction 1274 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX5O2 <=> 2 BTHFRX5O # Reaction 1275 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX6O2 <=> BTHFRX5O + BTHFRX6O # Reaction 1276 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX7O2 <=> BTHFRX5O + BTHFRX7O # Reaction 1277 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX8O2 <=> BTHFRX5O + BTHFRX8O # Reaction 1278 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + BTHFRX9O2 <=> BTHFRX5O + BTHFRX9O # Reaction 1279 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX2O2 <=> BTHFRX6O + BTHFRX2O # Reaction 1280 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX3O2 <=> BTHFRX6O + BTHFRX3O # Reaction 1281 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX4O2 <=> BTHFRX6O + BTHFRX4O # Reaction 1282 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX5O2 <=> BTHFRX6O + BTHFRX5O # Reaction 1283 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX6O2 <=> 2 BTHFRX6O # Reaction 1284 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX7O2 <=> BTHFRX6O + BTHFRX7O # Reaction 1285 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX8O2 <=> BTHFRX6O + BTHFRX8O # Reaction 1286 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + BTHFRX9O2 <=> BTHFRX6O + BTHFRX9O # Reaction 1287 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX2O2 <=> BTHFRX7O + BTHFRX2O # Reaction 1288 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX3O2 <=> BTHFRX7O + BTHFRX3O # Reaction 1289 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX4O2 <=> BTHFRX7O + BTHFRX4O # Reaction 1290 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX5O2 <=> BTHFRX7O + BTHFRX5O # Reaction 1291 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX6O2 <=> BTHFRX7O + BTHFRX6O # Reaction 1292 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX7O2 <=> 2 BTHFRX7O # Reaction 1293 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX8O2 <=> BTHFRX7O + BTHFRX8O # Reaction 1294 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + BTHFRX9O2 <=> BTHFRX7O + BTHFRX9O # Reaction 1295 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX2O2 <=> BTHFRX8O + BTHFRX2O # Reaction 1296 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX3O2 <=> BTHFRX8O + BTHFRX3O # Reaction 1297 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX4O2 <=> BTHFRX8O + BTHFRX4O # Reaction 1298 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX5O2 <=> BTHFRX8O + BTHFRX5O # Reaction 1299 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX6O2 <=> BTHFRX8O + BTHFRX6O # Reaction 1300 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX7O2 <=> BTHFRX8O + BTHFRX7O # Reaction 1301 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX8O2 <=> 2 BTHFRX8O # Reaction 1302 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + BTHFRX9O2 <=> BTHFRX8O + BTHFRX9O # Reaction 1303 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX2O2 <=> BTHFRX9O + BTHFRX2O # Reaction 1304 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX3O2 <=> BTHFRX9O + BTHFRX3O # Reaction 1305 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX4O2 <=> BTHFRX9O + BTHFRX4O # Reaction 1306 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX5O2 <=> BTHFRX9O + BTHFRX5O # Reaction 1307 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX6O2 <=> BTHFRX9O + BTHFRX6O # Reaction 1308 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX7O2 <=> BTHFRX9O + BTHFRX7O # Reaction 1309 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX8O2 <=> BTHFRX9O + BTHFRX8O # Reaction 1310 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + BTHFRX9O2 <=> 2 BTHFRX9O # Reaction 1311 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + HO2 <=> BTHFRX2O + OH # Reaction 1312 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + HO2 <=> BTHFRX3O + OH # Reaction 1313 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + HO2 <=> BTHFRX4O + OH # Reaction 1314 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + HO2 <=> BTHFRX5O + OH # Reaction 1315 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + HO2 <=> BTHFRX6O + OH # Reaction 1316 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + HO2 <=> BTHFRX7O + OH # Reaction 1317 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + HO2 <=> BTHFRX8O + OH # Reaction 1318 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + HO2 <=> BTHFRX9O + OH # Reaction 1319 + rate-constant: {A: 1.227e+13, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2 + CH3O2 <=> BTHFRX2O + CH3O # Reaction 1320 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX3 + CH3O2 <=> BTHFRX3O + CH3O # Reaction 1321 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX4 + CH3O2 <=> BTHFRX4O + CH3O # Reaction 1322 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX5 + CH3O2 <=> BTHFRX5O + CH3O # Reaction 1323 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX6 + CH3O2 <=> BTHFRX6O + CH3O # Reaction 1324 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX7 + CH3O2 <=> BTHFRX7O + CH3O # Reaction 1325 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX8 + CH3O2 <=> BTHFRX8O + CH3O # Reaction 1326 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX9 + CH3O2 <=> BTHFRX9O + CH3O # Reaction 1327 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: BTHFRX2O2 <=> BTHFX2OOHX6 # Reaction 1328 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 3.065989e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX6 # Reaction 1329 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 3.065989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX3 # Reaction 1330 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX4 # Reaction 1331 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX3 # Reaction 1332 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX4 # Reaction 1333 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX7 # Reaction 1334 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX8 # Reaction 1335 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX7 # Reaction 1336 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX8 # Reaction 1337 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.865989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX5 # Reaction 1338 + rate-constant: {A: 3.012e+07, b: 1.4, Ea: 2.665989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX2 # Reaction 1339 + rate-constant: {A: 5.629e+10, b: 0.33, Ea: 2.470005e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX2 # Reaction 1340 + rate-constant: {A: 5.629e+10, b: 0.33, Ea: 2.470005e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX9 # Reaction 1341 + rate-constant: {A: 1.704e+09, b: 0.78, Ea: 2.18499e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX6 # Reaction 1342 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX6 # Reaction 1343 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX4 # Reaction 1344 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX7 # Reaction 1345 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX3 # Reaction 1346 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX8 # Reaction 1347 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX3 # Reaction 1348 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX7 # Reaction 1349 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX5 # Reaction 1350 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.746989e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX5 # Reaction 1351 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.746989e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX2 # Reaction 1352 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX2 # Reaction 1353 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX2 # Reaction 1354 + rate-constant: {A: 1.819e+07, b: 1.19, Ea: 1.3e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX9 # Reaction 1355 + rate-constant: {A: 6.189e+07, b: 1.0, Ea: 2.107003e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX6 # Reaction 1356 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.95999e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX6 # Reaction 1357 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.95999e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX8 # Reaction 1358 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX7 # Reaction 1359 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX6 # Reaction 1360 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX4 # Reaction 1361 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX3 # Reaction 1362 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.75999e+04} +- equation: BTHFRX6O2 <=> BTHFX6OOHX5 # Reaction 1363 + rate-constant: {A: 6.158e+08, b: 0.51, Ea: 1.55999e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX2 # Reaction 1364 + rate-constant: {A: 1.287e+07, b: 0.96, Ea: 1.228991e+04} +- equation: BTHFRX2O2 <=> BTHFX2OOHX9 # Reaction 1365 + rate-constant: {A: 8.904e+07, b: 0.8, Ea: 2.14001e+04} +- equation: BTHFRX3O2 <=> BTHFX3OOHX8 # Reaction 1366 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX4O2 <=> BTHFX4OOHX7 # Reaction 1367 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX5O2 <=> BTHFX5OOHX7 # Reaction 1368 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX4 # Reaction 1369 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX8O2 <=> BTHFX8OOHX3 # Reaction 1370 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFRX7O2 <=> BTHFX7OOHX5 # Reaction 1371 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.778011e+04} +- equation: BTHFRX9O2 <=> BTHFX9OOHX2 # Reaction 1372 + rate-constant: {A: 2.956e+09, b: 0.04, Ea: 1.43499e+04} +- equation: BTHFRX2O2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1373 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX2O2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1374 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX3O2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1375 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX3O2 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1376 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX4O2 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1377 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX4O2 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1378 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX5O2 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1379 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX6O2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1380 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX6O2 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1381 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX7O2 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1382 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX7O2 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1383 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX8O2 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1384 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX8O2 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1385 + rate-constant: {A: 1.995e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX9O2 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1386 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFRX2O2 + HO2 <=> BTHFRX2O2H + O2 # Reaction 1387 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX3O2 + HO2 <=> BTHFRX3O2H + O2 # Reaction 1388 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX4O2 + HO2 <=> BTHFRX4O2H + O2 # Reaction 1389 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX5O2 + HO2 <=> BTHFRX5O2H + O2 # Reaction 1390 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX6O2 + HO2 <=> BTHFRX6O2H + O2 # Reaction 1391 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX7O2 + HO2 <=> BTHFRX7O2H + O2 # Reaction 1392 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX8O2 + HO2 <=> BTHFRX8O2H + O2 # Reaction 1393 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX9O2 + HO2 <=> BTHFRX9O2H + O2 # Reaction 1394 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: BTHFRX2O2 + H2O2 <=> BTHFRX3O2H + HO2 # Reaction 1395 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX3O2 + H2O2 <=> BTHFRX3O2H + HO2 # Reaction 1396 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX4O2 + H2O2 <=> BTHFRX4O2H + HO2 # Reaction 1397 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX5O2 + H2O2 <=> BTHFRX5O2H + HO2 # Reaction 1398 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX6O2 + H2O2 <=> BTHFRX6O2H + HO2 # Reaction 1399 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX7O2 + H2O2 <=> BTHFRX7O2H + HO2 # Reaction 1400 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX8O2 + H2O2 <=> BTHFRX8O2H + HO2 # Reaction 1401 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX9O2 + H2O2 <=> BTHFRX9O2H + HO2 # Reaction 1402 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: BTHFRX2O2 + CH3O2 => BTHFRX2O + CH3O + O2 # Reaction 1403 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + CH3O2 => BTHFRX3O + CH3O + O2 # Reaction 1404 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + CH3O2 => BTHFRX4O + CH3O + O2 # Reaction 1405 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + CH3O2 => BTHFRX5O + CH3O + O2 # Reaction 1406 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + CH3O2 => BTHFRX6O + CH3O + O2 # Reaction 1407 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + CH3O2 => BTHFRX7O + CH3O + O2 # Reaction 1408 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX8O2 + CH3O2 => BTHFRX8O + CH3O + O2 # Reaction 1409 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX9O2 + CH3O2 => BTHFRX9O + CH3O + O2 # Reaction 1410 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX2O2 => 2 BTHFRX2O + O2 # Reaction 1411 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX3O2 => BTHFRX2O + BTHFRX3O + O2 # Reaction 1412 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX4O2 => BTHFRX2O + BTHFRX4O + O2 # Reaction 1413 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX5O2 => BTHFRX2O + BTHFRX5O + O2 # Reaction 1414 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX6O2 => BTHFRX2O + BTHFRX6O + O2 # Reaction 1415 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX7O2 => BTHFRX2O + BTHFRX7O + O2 # Reaction 1416 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX8O2 => BTHFRX2O + BTHFRX8O + O2 # Reaction 1417 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2 + BTHFRX9O2 => BTHFRX2O + BTHFRX9O + O2 # Reaction 1418 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX3O2 => 2 BTHFRX3O + O2 # Reaction 1419 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX4O2 => BTHFRX3O + BTHFRX4O + O2 # Reaction 1420 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX5O2 => BTHFRX3O + BTHFRX5O + O2 # Reaction 1421 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX6O2 => BTHFRX3O + BTHFRX6O + O2 # Reaction 1422 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX7O2 => BTHFRX3O + BTHFRX7O + O2 # Reaction 1423 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX8O2 => BTHFRX3O + BTHFRX8O + O2 # Reaction 1424 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX3O2 + BTHFRX9O2 => BTHFRX3O + BTHFRX9O + O2 # Reaction 1425 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX4O2 => 2 BTHFRX4O + O2 # Reaction 1426 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX5O2 => BTHFRX4O + BTHFRX5O + O2 # Reaction 1427 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX6O2 => BTHFRX4O + BTHFRX6O + O2 # Reaction 1428 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX7O2 => BTHFRX4O + BTHFRX7O + O2 # Reaction 1429 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX8O2 => BTHFRX4O + BTHFRX8O + O2 # Reaction 1430 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX4O2 + BTHFRX9O2 => BTHFRX4O + BTHFRX9O + O2 # Reaction 1431 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX5O2 => 2 BTHFRX5O + O2 # Reaction 1432 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX6O2 => BTHFRX5O + BTHFRX6O + O2 # Reaction 1433 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX7O2 => BTHFRX5O + BTHFRX7O + O2 # Reaction 1434 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX8O2 => BTHFRX5O + BTHFRX8O + O2 # Reaction 1435 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX5O2 + BTHFRX9O2 => BTHFRX5O + BTHFRX9O + O2 # Reaction 1436 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX6O2 => 2 BTHFRX6O + O2 # Reaction 1437 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX7O2 => BTHFRX6O + BTHFRX7O + O2 # Reaction 1438 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX8O2 => BTHFRX6O + BTHFRX8O + O2 # Reaction 1439 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX6O2 + BTHFRX9O2 => BTHFRX6O + BTHFRX9O + O2 # Reaction 1440 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX7O2 => 2 BTHFRX7O + O2 # Reaction 1441 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + BTHFRX8O2 => BTHFRX7O + BTHFRX8O + O2 # Reaction 1442 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX7O2 + BTHFRX9O2 => BTHFRX7O + BTHFRX9O + O2 # Reaction 1443 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX8O2 => 2 BTHFRX8O + O2 # Reaction 1444 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX8O2 + BTHFRX9O2 => BTHFRX8O + BTHFRX9O + O2 # Reaction 1445 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: 2 BTHFRX9O2 => 2 BTHFRX9O + O2 # Reaction 1446 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: BTHFRX2O2H => BTHFRX2O + OH # Reaction 1447 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX3O2H => BTHFRX3O + OH # Reaction 1448 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX4O2H => BTHFRX4O + OH # Reaction 1449 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX5O2H => BTHFRX5O + OH # Reaction 1450 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX6O2H => BTHFRX6O + OH # Reaction 1451 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX7O2H => BTHFRX7O + OH # Reaction 1452 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX8O2H => BTHFRX8O + OH # Reaction 1453 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: BTHFRX9O2H => BTHFRX9O + OH # Reaction 1454 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 3.9e+04} +- equation: CH2O + C2H4 + NXC4H9CO <=> BTHFRX2O # Reaction 1455 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + C2H4 + NXC4H9CHO <=> BTHFRX3O # Reaction 1456 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + CH2O + C6H12X1 <=> BTHFRX4O # Reaction 1457 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: HCO + C2H4 + NXC4H9CHO <=> BTHFRX5O # Reaction 1458 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: CYCCCCJO + NXC3H7CHO <=> BTHFRX6O # Reaction 1459 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C5H9OX1 + C2H5CHO <=> BTHFRX7O # Reaction 1460 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: CYCCCCJO + C2H4 + CH3CHO <=> BTHFRX8O # Reaction 1461 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: C5H9OX1 + C2H4 + CH2O <=> BTHFRX9O # Reaction 1462 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: BTHFX2OOHX3 => BTHFXCEX12 + OH # Reaction 1463 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX3OOHX2 => BTHFXCEX12 + OH # Reaction 1464 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX3OOHX4 => BTHFXCEX12 + OH # Reaction 1465 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX4OOHX3 => BTHFXCEX12 + OH # Reaction 1466 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX4OOHX5 => BTHFXCEX12 + OH # Reaction 1467 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX5OOHX4 => BTHFXCEX12 + OH # Reaction 1468 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX2OOHX6 => BTHFXCEX12 + OH # Reaction 1469 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX6OOHX2 => BTHFXCEX12 + OH # Reaction 1470 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX6OOHX7 => BTHFXCEX12 + OH # Reaction 1471 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX7OOHX6 => BTHFXCEX12 + OH # Reaction 1472 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX7OOHX8 => BTHFXCEX12 + OH # Reaction 1473 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX8OOHX7 => BTHFXCEX12 + OH # Reaction 1474 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX9OOHX8 => BTHFXCEX12 + OH # Reaction 1475 + rate-constant: {A: 1.389e+08, b: 1.29, Ea: 9890.06} +- equation: BTHFX2OOHX4 => BTHFXCEX13 + OH # Reaction 1476 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX4OOHX2 => BTHFXCEX13 + OH # Reaction 1477 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX3OOHX5 => BTHFXCEX13 + OH # Reaction 1478 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX5OOHX3 => BTHFXCEX13 + OH # Reaction 1479 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX2OOHX7 => BTHFXCEX13 + OH # Reaction 1480 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX7OOHX2 => BTHFXCEX13 + OH # Reaction 1481 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX3OOHX6 => BTHFXCEX13 + OH # Reaction 1482 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX6OOHX3 => BTHFXCEX13 + OH # Reaction 1483 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX6OOHX8 => BTHFXCEX13 + OH # Reaction 1484 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX8OOHX6 => BTHFXCEX13 + OH # Reaction 1485 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX7OOHX9 => BTHFXCEX13 + OH # Reaction 1486 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX9OOHX7 => BTHFXCEX13 + OH # Reaction 1487 + rate-constant: {A: 6.13e+15, b: -1.08, Ea: 1.844001e+04} +- equation: BTHFX2OOHX5 => BTHFXCEX14 + OH # Reaction 1488 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX5OOHX2 => BTHFXCEX14 + OH # Reaction 1489 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX2OOHX8 => BTHFXCEX14 + OH # Reaction 1490 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX8OOHX2 => BTHFXCEX14 + OH # Reaction 1491 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX3OOHX7 => BTHFXCEX14 + OH # Reaction 1492 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX7OOHX3 => BTHFXCEX14 + OH # Reaction 1493 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX4OOHX6 => BTHFXCEX14 + OH # Reaction 1494 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX6OOHX4 => BTHFXCEX14 + OH # Reaction 1495 + rate-constant: {A: 6.974e+09, b: 0.1, Ea: 9330.07} +- equation: BTHFX2OOHX9 => BTHFXCEX15 + OH # Reaction 1496 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX9OOHX2 => BTHFXCEX15 + OH # Reaction 1497 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX3OOHX8 => BTHFXCEX15 + OH # Reaction 1498 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX8OOHX3 => BTHFXCEX15 + OH # Reaction 1499 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX4OOHX7 => BTHFXCEX15 + OH # Reaction 1500 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX7OOHX4 => BTHFXCEX15 + OH # Reaction 1501 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX5OOHX6 => BTHFXCEX15 + OH # Reaction 1502 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX6OOHX5 => BTHFXCEX15 + OH # Reaction 1503 + rate-constant: {A: 9.621e+07, b: 0.69, Ea: 1.096989e+04} +- equation: BTHFX2OOHX3 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1504 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX2OOHX6 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1505 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX3OOHX2 <=> CYCCCDCGCCCCGO + HO2 # Reaction 1506 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX3OOHX4 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1507 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX4OOHX3 <=> CYCCDCCGCCCCGO + HO2 # Reaction 1508 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX4OOHX5 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1509 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX5OOHX4 <=> CYCDCCCGCCCCGO + HO2 # Reaction 1510 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX6OOHX2 <=> CYCCCCGDCCCCGO + HO2 # Reaction 1511 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX6OOHX7 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1512 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX7OOHX6 <=> CYCCCCGOGCDCCC + HO2 # Reaction 1513 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX7OOHX8 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1514 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX8OOHX7 <=> CYCCCCGOGCCDCC + HO2 # Reaction 1515 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX9OOHX8 <=> CYCCCCGOGCCCDC + HO2 # Reaction 1516 + rate-constant: {A: 1.016e+10, b: 0.79, Ea: 1.50999e+04} +- equation: BTHFX2OOHX4 => CCCCCGDOGOCCDC + OH # Reaction 1517 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX5 => CCCCCGDOGCCCDO + OH # Reaction 1518 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX7 => CYCCCCGDOGO + C4H8X1 + OH # Reaction 1519 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX3OOHX5 => CCCCCGCDOGOCDC + OH # Reaction 1520 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX3OOHX6 => CCCCDCOCCCDO + OH # Reaction 1521 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX4OOHX2 => CCCCCGDCGOCCDO + OH # Reaction 1522 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX5OOHX2 => CCCCCGDOGCCCDO + OH # Reaction 1523 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX5OOHX3 => CCCCCGCDCGOCDO + OH # Reaction 1524 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX6OOHX3 => CYCCCDCO + NXC3H7CHO + OH # Reaction 1525 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX6OOHX8 => CYCCCCGOGCDO + C3H6 + OH # Reaction 1526 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX7OOHX2 => CYCCCCGOGDC + C2H5CHO + OH # Reaction 1527 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX7OOHX9 => CYCCCCGOGCCDO + C2H4 + OH # Reaction 1528 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX8OOHX6 => CYCCCCGOGCDC + CH3CHO + OH # Reaction 1529 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX9OOHX7 => CYCCCCGOGCCDC + CH2O + OH # Reaction 1530 + rate-constant: {A: 1.319e+06, b: 2.4, Ea: 2.278991e+04} +- equation: BTHFX2OOHX3 + O2 => BTHFX2OOHX3O2 # Reaction 1531 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX4 + O2 => BTHFX2OOHX4O2 # Reaction 1532 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX5 + O2 => BTHFX2OOHX5O2 # Reaction 1533 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX6 + O2 => BTHFX2OOHX6O2 # Reaction 1534 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX7 + O2 => BTHFX2OOHX7O2 # Reaction 1535 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX8 + O2 => BTHFX2OOHX8O2 # Reaction 1536 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX9 + O2 => BTHFX2OOHX9O2 # Reaction 1537 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX3OOHX2 + O2 => BTHFX3OOHX2O2 # Reaction 1538 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX3OOHX4 + O2 => BTHFX3OOHX4O2 # Reaction 1539 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX5 + O2 => BTHFX3OOHX5O2 # Reaction 1540 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX6 + O2 => BTHFX3OOHX6O2 # Reaction 1541 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX7 + O2 => BTHFX3OOHX7O2 # Reaction 1542 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX3OOHX8 + O2 => BTHFX3OOHX8O2 # Reaction 1543 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX2 + O2 => BTHFX4OOHX2O2 # Reaction 1544 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX4OOHX3 + O2 => BTHFX4OOHX3O2 # Reaction 1545 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX5 + O2 => BTHFX4OOHX5O2 # Reaction 1546 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX6 + O2 => BTHFX4OOHX6O2 # Reaction 1547 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX4OOHX7 + O2 => BTHFX4OOHX7O2 # Reaction 1548 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX2 + O2 => BTHFX5OOHX2O2 # Reaction 1549 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX5OOHX3 + O2 => BTHFX5OOHX3O2 # Reaction 1550 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX4 + O2 => BTHFX5OOHX4O2 # Reaction 1551 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX6 + O2 => BTHFX5OOHX6O2 # Reaction 1552 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX5OOHX7 + O2 => BTHFX5OOHX7O2 # Reaction 1553 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX2 + O2 => BTHFX6OOHX2O2 # Reaction 1554 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX6OOHX3 + O2 => BTHFX6OOHX3O2 # Reaction 1555 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX4 + O2 => BTHFX6OOHX4O2 # Reaction 1556 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX5 + O2 => BTHFX6OOHX5O2 # Reaction 1557 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX7 + O2 => BTHFX6OOHX7O2 # Reaction 1558 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX8 + O2 => BTHFX6OOHX8O2 # Reaction 1559 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX6OOHX9 + O2 => BTHFX6OOHX9O2 # Reaction 1560 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX7OOHX2 + O2 => BTHFX7OOHX2O2 # Reaction 1561 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX7OOHX3 + O2 => BTHFX7OOHX3O2 # Reaction 1562 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX4 + O2 => BTHFX7OOHX4O2 # Reaction 1563 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX5 + O2 => BTHFX7OOHX5O2 # Reaction 1564 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX6 + O2 => BTHFX7OOHX6O2 # Reaction 1565 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX8 + O2 => BTHFX7OOHX8O2 # Reaction 1566 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX7OOHX9 + O2 => BTHFX7OOHX9O2 # Reaction 1567 + rate-constant: {A: 1.034e+11, b: 0.23, Ea: -1580.07} +- equation: BTHFX8OOHX2 + O2 => BTHFX8OOHX2O2 # Reaction 1568 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX8OOHX3 + O2 => BTHFX8OOHX3O2 # Reaction 1569 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX8OOHX6 + O2 => BTHFX8OOHX6O2 # Reaction 1570 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX8OOHX7 + O2 => BTHFX8OOHX7O2 # Reaction 1571 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX2 + O2 => BTHFX9OOHX2O2 # Reaction 1572 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: BTHFX9OOHX6 + O2 => BTHFX9OOHX6O2 # Reaction 1573 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX7 + O2 => BTHFX9OOHX7O2 # Reaction 1574 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX9OOHX8 + O2 => BTHFX9OOHX8O2 # Reaction 1575 + rate-constant: {A: 4.449e+14, b: -0.92, Ea: -130.02} +- equation: BTHFX2OOHX3O2 <=> BTHFIKET3 + OH # Reaction 1576 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFX2OOHX4O2 <=> BTHFIKET4 + C4H8X1 + OH # Reaction 1577 + rate-constant: {A: 2.713e+10, b: 0.04, Ea: 1.978011e+04} +- equation: BTHFX2OOHX5O2 <=> BTHFIKET5 + OH # Reaction 1578 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX2OOHX6O2 <=> BTHFIKET6 + C3H6 + OH # Reaction 1579 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX2OOHX7O2 <=> BTHFIKET7 + C2H4 + OH # Reaction 1580 + rate-constant: {A: 1.704e+09, b: 0.78, Ea: 2.18499e+04} +- equation: BTHFX2OOHX8O2 <=> BTHFIKET8 + CH3CHO + OH # Reaction 1581 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 2.146989e+04} +- equation: BTHFX2OOHX9O2 <=> BTHFIKET9 + CH2O + OH # Reaction 1582 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: BTHFX6OOHX7O2 <=> BTHFKET6X7 + OH # Reaction 1583 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.8e+04} +- equation: BTHFX9OOHX8O2 <=> BTHFKET9X8 + OH # Reaction 1584 + rate-constant: {A: 1.22e+07, b: 1.6, Ea: 2.79001e+04} +- equation: BTHFX3OOHX4O2 <=> BTHFKET3X4 + OH # Reaction 1585 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX4OOHX3O2 <=> BTHFKET4X3 + OH # Reaction 1586 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX4OOHX5O2 <=> BTHFKET4X5 + OH # Reaction 1587 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX7OOHX6O2 <=> BTHFKET7X6 + OH # Reaction 1588 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX7OOHX8O2 <=> BTHFKET7X8 + OH # Reaction 1589 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX8OOHX7O2 <=> BTHFKET8X7 + OH # Reaction 1590 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} +- equation: BTHFX6OOHX2O2 <=> BTHFKET6X2 + OH # Reaction 1591 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.545005e+04} +- equation: BTHFX5OOHX4O2 <=> BTHFKET5X4 + OH # Reaction 1592 + rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.4e+04} +- equation: BTHFX3OOHX2O2 <=> BTHFKET3X2 + OH # Reaction 1593 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.345005e+04} +- equation: BTHFX9OOHX7O2 <=> BTHFKET9X7 + OH # Reaction 1594 + rate-constant: {A: 2628.0, b: 2.4, Ea: 1.99001e+04} +- equation: BTHFX6OOHX3O2 <=> BTHFKET6X3 + OH # Reaction 1595 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.95e+04} +- equation: BTHFX6OOHX8O2 <=> BTHFKET6X8 + OH # Reaction 1596 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.85e+04} +- equation: BTHFX3OOHX5O2 <=> BTHFKET3X5 + OH # Reaction 1597 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX3OOHX6O2 <=> BTHFKET3X6 + OH # Reaction 1598 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX8OOHX6O2 <=> BTHFKET8X6 + OH # Reaction 1599 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: BTHFX7OOHX2O2 <=> BTHFKET7X2 + OH # Reaction 1600 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.745005e+04} +- equation: BTHFX4OOHX2O2 <=> BTHFKET4X2 + OH # Reaction 1601 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.745005e+04} +- equation: BTHFX7OOHX9O2 <=> BTHFKET7X9 + OH # Reaction 1602 + rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} +- equation: BTHFX5OOHX2O2 <=> BTHFKET5X2 + OH # Reaction 1603 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.545005e+04} +- equation: BTHFX5OOHX3O2 <=> BTHFKET5X3 + OH # Reaction 1604 + rate-constant: {A: 236.9, b: 3.1, Ea: 1.55e+04} +- equation: BTHFX6OOHX4O2 <=> BTHFKET6X4 + OH # Reaction 1605 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.820005e+04} +- equation: BTHFX6OOHX5O2 <=> BTHFKET6X5 + OH # Reaction 1606 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.820005e+04} +- equation: BTHFX6OOHX9O2 <=> BTHFKET6X9 + OH # Reaction 1607 + rate-constant: {A: 376.8, b: 2.2, Ea: 1.729995e+04} +- equation: BTHFX9OOHX6O2 <=> BTHFKET9X6 + OH # Reaction 1608 + rate-constant: {A: 628.0, b: 2.2, Ea: 1.74001e+04} +- equation: BTHFX3OOHX7O2 <=> BTHFKET3X7 + OH # Reaction 1609 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX4OOHX6O2 <=> BTHFKET4X6 + OH # Reaction 1610 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX7OOHX3O2 <=> BTHFKET7X3 + OH # Reaction 1611 + rate-constant: {A: 118.4, b: 2.6, Ea: 1.620005e+04} +- equation: BTHFX8OOHX2O2 <=> BTHFKET8X2 + OH # Reaction 1612 + rate-constant: {A: 1.56e+09, b: 0.0, Ea: 1.56501e+04} +- equation: BTHFX5OOHX6O2 <=> BTHFKET5X6 + OH # Reaction 1613 + rate-constant: {A: 80.7, b: 2.6, Ea: 1.420005e+04} +- equation: BTHFX9OOHX2O2 <=> BTHFKET9X2 + OH # Reaction 1614 + rate-constant: {A: 3.9e+08, b: 0.0, Ea: 2.21501e+04} +- equation: BTHFX8OOHX3O2 <=> BTHFKET8X3 + OH # Reaction 1615 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX3OOHX8O2 <=> BTHFKET3X8 + OH # Reaction 1616 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX4OOHX7O2 <=> BTHFKET4X7 + OH # Reaction 1617 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX7OOHX4O2 <=> BTHFKET7X4 + OH # Reaction 1618 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX7OOHX5O2 <=> BTHFKET7X5 + OH # Reaction 1619 + rate-constant: {A: 7775.0, b: 1.9, Ea: 1.49001e+04} +- equation: BTHFX5OOHX7O2 <=> BTHFKET5X7 + OH # Reaction 1620 + rate-constant: {A: 7189.0, b: 1.9, Ea: 1.29001e+04} +- equation: BTHFIKET3 => NXC3H7 + CH2CHO + HCCO + CH2O + OH # Reaction 1621 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET4 => CH2CO + CH2O + HCO + OH # Reaction 1622 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET5 => NXC4H9CO + C2H3 + OCHO + OH # Reaction 1623 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET6 => C2H4 + CH2O + CO + HCO + OH # Reaction 1624 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET7 => C2H4 + 2 CH2O + HCCO + OH # Reaction 1625 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET8 => C2H4 + C2H3 + CH2O + CO + OH # Reaction 1626 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFIKET9 => C2H4 + C2H3 + CH2O + CH2CO + OH # Reaction 1627 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X2 => NXC3H7 + 2 CH2CO + CH2O + OH # Reaction 1628 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X4 => NXC4H9CHCO + CH2O + HCO + OH # Reaction 1629 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X5 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1630 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X6 => NXC3H7CHO + CYCCCGDOGCJO + OH # Reaction 1631 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X7 => C2H5CHO + CH2O + CH2CO + C2H3 + OH # Reaction 1632 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET3X8 => CH3CHO + C2H4 + CYCCCGDOGCJO + OH # Reaction 1633 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X2 => NXC3H7 + 2 CH2CO + CH2O + OH # Reaction 1634 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X3 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1635 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X5 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1636 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X6 => NXC3H7CHO + CYCJCCGDOGCO + OH # Reaction 1637 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET4X7 => C2H5CHO + CH2O + CH2CO + C2H3 + OH # Reaction 1638 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X2 => NXC4H9CO + C2H4 + CO2 + OH # Reaction 1639 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X3 => NXC4H9CHO + CH2CO + HCO + OH # Reaction 1640 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X4 => C6H12X1 + HCO + CO2 + OH # Reaction 1641 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X6 => NXC3H7CHO + CYCJCCCGDOGO + OH # Reaction 1642 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET5X7 => C2H5CHO + C4H71X4 + CO2 + OH # Reaction 1643 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X2 => NXC3H7 + C2H4 + CH2O + 2 CO + OH # Reaction 1644 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X3 => NXC3H7CO + C2H4 + 2 HCO + OH # Reaction 1645 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X4 => NXC3H7CO + C2H3 + CH2O + HCO + OH # Reaction 1646 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X5 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1647 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X7 => C2H5CHO + CYCCCCGOGCJDO + OH # Reaction 1648 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X8 => CYCCCCJO + CH3CHO + CH2CO + OH # Reaction 1649 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET6X9 => C2H4 + CH2O + CYCCCCGOGCJDO + OH # Reaction 1650 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X2 => C2H5CO + CH2CO + C2H4 + CH2O + OH # Reaction 1651 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X3 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1652 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X4 => C2H5CO + AXC3H5 + CH2O + HCO + OH # Reaction 1653 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X5 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1654 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X6 => CYCCCCJO + C4H6O2XLUMP + OH # Reaction 1655 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X8 => CYCCCCGOGCCJDO + CH3CHO + OH # Reaction 1656 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET7X9 => C5H9OX1 + CH2CO + CH2O + OH # Reaction 1657 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X2 => CH3COCH2 + CH2CO + C2H4 + CH2O + OH # Reaction 1658 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X3 => C5H8O2XLUMP + C2H4 + HCO + OH # Reaction 1659 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X6 => C4H6O2XLUMP + CYCCCCJO + OH # Reaction 1660 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET8X7 => C5H9OX1 + CH3CO + HCO + OH # Reaction 1661 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X2 => 2 C2H4 + CH2CO + CH2O + HCO + OH # Reaction 1662 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X6 => C4H6O2XLUMP + CYCCCCJO + OH # Reaction 1663 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X7 => C5H9OX1 + CH2CHO + HCO + OH # Reaction 1664 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFKET9X8 => CYCCCCJO + C2H4 + 2 HCO + OH # Reaction 1665 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: BTHFXCEX12 + OH => NXC4H9CHO + C2H3CO + H2O # Reaction 1666 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX13 + OH => C7H131X3 + CO2 + H2O # Reaction 1667 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX14 + OH => PXC4H9 + 2 CH2CO + H2O # Reaction 1668 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX15 + OH => C4H8X1 + CH2CO + CH2CHO + H2O # Reaction 1669 + rate-constant: {A: 1.045e+12, b: 0.0, Ea: 0.0} +- equation: BTHFXCEX12 + HO2 => NXC4H9CHO + C2H3CO + H2O2 # Reaction 1670 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX13 + HO2 => C7H131X3 + CO2 + H2O2 # Reaction 1671 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX14 + HO2 => PXC4H9 + 2 CH2CO + H2O2 # Reaction 1672 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: BTHFXCEX15 + HO2 => C4H8X1 + CH2CO + CH2CHO + H2O2 # Reaction 1673 + rate-constant: {A: 1.988e+13, b: 0.0, Ea: 1.770005e+04} +- equation: C5H8O2XLUMP + O2 <=> C5H7O2XLUMP + HO2 # Reaction 1674 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: C5H8O2XLUMP + OH <=> C5H7O2XLUMP + H2O # Reaction 1675 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: C5H8O2XLUMP + H <=> C5H7O2XLUMP + H2 # Reaction 1676 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C5H8O2XLUMP + O <=> C5H7O2XLUMP + OH # Reaction 1677 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C5H8O2XLUMP + HO2 <=> C5H7O2XLUMP + H2O2 # Reaction 1678 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C5H8O2XLUMP + CH3 <=> C5H7O2XLUMP + CH4 # Reaction 1679 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C5H8O2XLUMP + CH3O <=> C5H7O2XLUMP + CH3OH # Reaction 1680 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: C5H8O2XLUMP + CH3O2 <=> C5H7O2XLUMP + CH3O2H # Reaction 1681 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C5H7O2XLUMP => C2H4 + CH2CO + HCO # Reaction 1682 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C4H6O2XLUMP + O2 <=> C4H5O2XLUMP + HO2 # Reaction 1683 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: C4H6O2XLUMP + OH <=> C4H5O2XLUMP + H2O # Reaction 1684 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: C4H6O2XLUMP + H <=> C4H5O2XLUMP + H2 # Reaction 1685 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: C4H6O2XLUMP + O <=> C4H5O2XLUMP + OH # Reaction 1686 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: C4H6O2XLUMP + HO2 <=> C4H5O2XLUMP + H2O2 # Reaction 1687 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: C4H6O2XLUMP + CH3 <=> C4H5O2XLUMP + CH4 # Reaction 1688 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: C4H6O2XLUMP + CH3O <=> C4H5O2XLUMP + CH3OH # Reaction 1689 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: C4H6O2XLUMP + CH3O2 <=> C4H5O2XLUMP + CH3O2H # Reaction 1690 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: C4H5O2XLUMP => CH2CHO + CH2CO # Reaction 1691 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: C8H13O2XLUMP => C5H10X1 + CH2CO + HCO # Reaction 1692 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: CCCCCGDOGOCCDC + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1693 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDOGOCCDC + OH <=> C8H13O2XLUMP + H2O # Reaction 1694 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDOGOCCDC + H <=> C8H13O2XLUMP + H2 # Reaction 1695 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDOGOCCDC + O <=> C8H13O2XLUMP + OH # Reaction 1696 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDOGOCCDC + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1697 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDOGOCCDC + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1698 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDOGOCCDC + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1699 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDOGOCCDC + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1700 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGCDOGOCDC + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1701 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGCDOGOCDC + OH <=> C8H13O2XLUMP + H2O # Reaction 1702 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGCDOGOCDC + H <=> C8H13O2XLUMP + H2 # Reaction 1703 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGCDOGOCDC + O <=> C8H13O2XLUMP + OH # Reaction 1704 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGCDOGOCDC + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1705 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGCDOGOCDC + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1706 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGCDOGOCDC + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1707 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGCDOGOCDC + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1708 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCDCOCCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1709 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCDCOCCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1710 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCDCOCCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1711 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCDCOCCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1712 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCDCOCCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1713 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCDCOCCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1714 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCDCOCCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1715 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCDCOCCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1716 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGDCGOCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1717 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDCGOCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1718 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDCGOCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1719 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDCGOCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1720 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDCGOCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1721 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDCGOCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1722 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDCGOCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1723 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDCGOCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1724 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGDOGCCCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1725 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGDOGCCCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1726 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGDOGCCCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1727 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGDOGCCCDO + O <=> C8H13O2XLUMP + OH # Reaction 1728 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGDOGCCCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1729 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGDOGCCCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1730 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGDOGCCCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1731 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGDOGCCCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1732 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CCCCCGCDCGOCDO + O2 <=> C8H13O2XLUMP + HO2 # Reaction 1733 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: CCCCCGCDCGOCDO + OH <=> C8H13O2XLUMP + H2O # Reaction 1734 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: CCCCCGCDCGOCDO + H <=> C8H13O2XLUMP + H2 # Reaction 1735 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: CCCCCGCDCGOCDO + O <=> C8H13O2XLUMP + OH # Reaction 1736 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: CCCCCGCDCGOCDO + HO2 <=> C8H13O2XLUMP + H2O2 # Reaction 1737 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: CCCCCGCDCGOCDO + CH3 <=> C8H13O2XLUMP + CH4 # Reaction 1738 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: CCCCCGCDCGOCDO + CH3O <=> C8H13O2XLUMP + CH3OH # Reaction 1739 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: CCCCCGCDCGOCDO + CH3O2 <=> C8H13O2XLUMP + CH3O2H # Reaction 1740 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: CYCCCCGDOGO + H <=> CYCJCCCGDOGO + H2 # Reaction 1741 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGDOGO + O <=> CYCJCCCGDOGO + OH # Reaction 1742 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGDOGO + OH <=> CYCJCCCGDOGO + H2O # Reaction 1743 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGDOGO + CH3 <=> CYCJCCCGDOGO + CH4 # Reaction 1744 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGDOGO + HO2 <=> CYCJCCCGDOGO + H2O2 # Reaction 1745 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGDOGO + CH3O2 <=> CYCJCCCGDOGO + CH3O2H # Reaction 1746 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGDOGO + CH3O <=> CYCJCCCGDOGO + CH3OH # Reaction 1747 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCGDOGCO + H <=> CYCJCCGDOGCO + H2 # Reaction 1748 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCGDOGCO + O <=> CYCJCCGDOGCO + OH # Reaction 1749 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCGDOGCO + OH <=> CYCJCCGDOGCO + H2O # Reaction 1750 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCGDOGCO + CH3 <=> CYCJCCGDOGCO + CH4 # Reaction 1751 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCGDOGCO + HO2 <=> CYCJCCGDOGCO + H2O2 # Reaction 1752 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O2 <=> CYCJCCGDOGCO + CH3O2H # Reaction 1753 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O <=> CYCJCCGDOGCO + CH3OH # Reaction 1754 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCGDOGCO + H <=> CYCCCGDOGCJO + H2 # Reaction 1755 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCGDOGCO + O <=> CYCCCGDOGCJO + OH # Reaction 1756 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCGDOGCO + OH <=> CYCCCGDOGCJO + H2O # Reaction 1757 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCGDOGCO + CH3 <=> CYCCCGDOGCJO + CH4 # Reaction 1758 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCGDOGCO + HO2 <=> CYCCCGDOGCJO + H2O2 # Reaction 1759 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O2 <=> CYCCCGDOGCJO + CH3O2H # Reaction 1760 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCGDOGCO + CH3O <=> CYCCCGDOGCJO + CH3OH # Reaction 1761 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCJCCCGDOGO <=> CH2CO + CH2CHO # Reaction 1762 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCJCCGDOGCO <=> CH2CO + CH2CHO # Reaction 1763 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCGDOGCJO <=> C2H4 + CO + HCO # Reaction 1764 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCDO + H <=> CYCCCCGOGCJDO + H2 # Reaction 1765 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGCDO + O <=> CYCCCCGOGCJDO + OH # Reaction 1766 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCDO + OH <=> CYCCCCGOGCJDO + H2O # Reaction 1767 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGCDO + CH3 <=> CYCCCCGOGCJDO + CH4 # Reaction 1768 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGCDO + HO2 <=> CYCCCCGOGCJDO + H2O2 # Reaction 1769 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDO + CH3O2 <=> CYCCCCGOGCJDO + CH3O2H # Reaction 1770 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCDO + CH3O <=> CYCCCCGOGCJDO + CH3OH # Reaction 1771 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCCDO + H <=> CYCCCCGOGCCJDO + H2 # Reaction 1772 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGCCDO + O <=> CYCCCCGOGCCJDO + OH # Reaction 1773 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGCCDO + OH <=> CYCCCCGOGCCJDO + H2O # Reaction 1774 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGCCDO + CH3 <=> CYCCCCGOGCCJDO + CH4 # Reaction 1775 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGCCDO + HO2 <=> CYCCCCGOGCCJDO + H2O2 # Reaction 1776 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDO + CH3O2 <=> CYCCCCGOGCCJDO + CH3O2H # Reaction 1777 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGCCDO + CH3O <=> CYCCCCGOGCCJDO + CH3OH # Reaction 1778 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGCJDO => CH2O + HCCO + C2H4 # Reaction 1779 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGCCJDO <=> CYCCCCJO + CH2CO # Reaction 1780 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CYCCCCGOGDC + H <=> CYCCCCGOGDCJ + H2 # Reaction 1781 + rate-constant: {A: 3.376e+05, b: 2.36, Ea: 206.98} +- equation: CYCCCCGOGDC + O <=> CYCCCCGOGDCJ + OH # Reaction 1782 + rate-constant: {A: 9.59e+12, b: 0.0, Ea: 1967.02} +- equation: CYCCCCGOGDC + OH <=> CYCCCCGOGDCJ + H2O # Reaction 1783 + rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1918.98} +- equation: CYCCCCGOGDC + CH3 <=> CYCCCCGOGDCJ + CH4 # Reaction 1784 + rate-constant: {A: 3.69, b: 3.31, Ea: 4001.91} +- equation: CYCCCCGOGDC + HO2 => CYCCCCGOGDCJ + H2O2 # Reaction 1785 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGDC + CH3O2 => CYCCCCGOGDCJ + CH3O2H # Reaction 1786 + rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053011e+04} +- equation: CYCCCCGOGDC + CH3O <=> CYCCCCGOGDCJ + CH3OH # Reaction 1787 + rate-constant: {A: 40.0, b: 2.9, Ea: 8608.99} +- equation: CYCCCCGOGDCJ <=> NXC4H5 + CH2O # Reaction 1788 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 2.5e+04} +- equation: CJCCCGDOGCCCC + O2 <=> OOE4X1O2 # Reaction 1789 + rate-constant: {A: 8.898e+10, b: 0.23, Ea: -1580.07} +- equation: ODCCCCJCCCC + O2 <=> OOE1X4O2 # Reaction 1790 + rate-constant: {A: 1.039e+15, b: -0.92, Ea: -130.02} +- equation: OOE4X1O2 <=> OOE4X1D + HO2 # Reaction 1791 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: OOE1X4O2 <=> OOE1X3D + HO2 # Reaction 1792 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: OOE4X1D + OH => PXC3H4 + CO + PXC4H9 + H2O # Reaction 1793 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: OOE1X3D + OH => CO + NXC3H7 + C4H6 + H2O # Reaction 1794 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: OOE4X1O2 <=> OOE4X1OOHX3 # Reaction 1795 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: OOE1X4O2 <=> OOE1X4OOHX2 # Reaction 1796 + rate-constant: {A: 1.002e+11, b: 0.13, Ea: 1.946989e+04} +- equation: OOE4X1OOHX3 + O2 <=> OOE4X1OOHX3O2 # Reaction 1797 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: OOE1X4OOHX2 + O2 <=> OOE1X4OOHX2O2 # Reaction 1798 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: OOE4X1OOHX3O2 <=> OOE4XKET13 + OH # Reaction 1799 + rate-constant: {A: 2628.0, b: 2.4, Ea: 1.99001e+04} +- equation: OOE1X4OOHX2O2 <=> OOE1XKET42 + OH # Reaction 1800 + rate-constant: {A: 447.1, b: 3.1, Ea: 1.75e+04} +- equation: OOE1XKET42 <=> NXC4H9COCH2 + 2 HCO + OH # Reaction 1801 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: OOE4XKET13 <=> NXC4H9CO + C3H4O2 + OH # Reaction 1802 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: C3H4O2 + OH <=> CH2CO + HCO + H2O # Reaction 1803 + rate-constant: {A: 3.982e+10, b: 0.76, Ea: -340.11} +- equation: BTHFX2OOHX3O2 <=> DHFX34X2OOH + HO2 # Reaction 1804 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX4O2 <=> DHFX34X2OOH + HO2 # Reaction 1805 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX4O2 <=> DHFX45X2OOH + HO2 # Reaction 1806 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX2OOHX5O2 <=> DHFX45X2OOH + HO2 # Reaction 1807 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX3OOHX4O2 <=> DHFX45X3OOH + HO2 # Reaction 1808 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX3OOHX5O2 <=> DHFX45X3OOH + HO2 # Reaction 1809 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX4OOHX2O2 <=> DHFX23X4OOH + HO2 # Reaction 1810 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX4OOHX3O2 <=> DHFX23X4OOH + HO2 # Reaction 1811 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX3O2 <=> DHFX23X5OOH + HO2 # Reaction 1812 + rate-constant: {A: 6.65e+09, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX3O2 <=> DHFX34X5OOH + HO2 # Reaction 1813 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: BTHFX5OOHX4O2 <=> DHFX34X5OOH + HO2 # Reaction 1814 + rate-constant: {A: 1.33e+10, b: 0.93, Ea: 2.979995e+04} +- equation: DHFX34X2OOH <=> DHFX34X2O + OH # Reaction 1815 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX45X2OOH <=> DHFX45X2O + OH # Reaction 1816 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX45X3OOH <=> DHFX45X3O + OH # Reaction 1817 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX23X4OOH <=> DHFX23X4O + OH # Reaction 1818 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX23X5OOH <=> DHFX23X5O + OH # Reaction 1819 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: DHFX34X5OOH <=> DHFX34X5O + OH # Reaction 1820 + rate-constant: {A: 6.065e+15, b: 0.0, Ea: 4.15999e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX34X2O # Reaction 1821 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX45X2O # Reaction 1822 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX45X3O # Reaction 1823 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX23X4O # Reaction 1824 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX23X5O # Reaction 1825 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: NXC4H9CO + C2H2 + CH2O <=> DHFX34X5O # Reaction 1826 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} From 8e26414539fb06661a392dfae43d6d3671b7e010 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Thu, 4 Jul 2024 17:57:30 +0300 Subject: [PATCH 3/3] added an example of shocktube sa script on zeus --- Cantera/IDT/IDT_SA/2BF_xmr_2043/ST_T3_sa.py | 326 + .../2BF_xmr_2043/data/2BF_xmr_2043/input.yml | 165 + 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arc.reaction import ARCReaction +import rmgpy.data.kinetics.family as family +from rmgpy.chemkin import load_chemkin_file, load_species_dictionary +from rmgpy.data.rmg import RMGDatabase +from rmgpy.reaction import Reaction +from rmgpy.species import Species + +from matplotlib.offsetbox import AnnotationBbox, OffsetImage +import matplotlib.pyplot as plt +from matplotlib.ticker import ScalarFormatter +# Import plotting modules and define plotting preference +plt.rcParams["axes.labelsize"] = 14 +plt.rcParams["xtick.labelsize"] = 12 +plt.rcParams["ytick.labelsize"] = 12 +plt.rcParams["legend.fontsize"] = 10 +plt.rcParams["figure.figsize"] = (8, 6) +plt.rcParams["figure.dpi"] = 120 +# Get the best of both ggplot and seaborn +plt.style.use("ggplot") +plt.style.use("seaborn-deep") +plt.rcParams["figure.autolayout"] = True +#--------------------------------------------------------------- + +#Edit your IDT project name and iteration number +project_name = "2BF_xmr_2043" +restart_dir_name = 'xmr_2043_restart' +iteration_num = 1 +T_list = [850, 1000, 1400, 1800] #K #the experimental range is 700-1990 K +P = 20 #bar +equivalence_ratio = [ 1, ] +#-----------------------INPUT FILES----------------------------- +chemkin_path = os.path.join(os.getcwd(),'data',project_name,f'iteration_{iteration_num}','RMG','cantera','chem_annotated.inp') +SIM_DIR = os.path.join(os.getcwd(),f'data/{project_name}') +FIG_DIR_IDT = os.path.join(SIM_DIR,f'iteration_{iteration_num}/Figures/') +dict_path = os.path.join(SIM_DIR,f'iteration_{iteration_num}','RMG','cantera','species_dictionary.txt') +restart_path = '/home/nellymitnik/Code/RMG-database/input' #rmgdb path on ZEUS! + +#----------------------OUTPUT FILES-------------------------------------------------------------------- +csv_path = os.path.join(SIM_DIR,f'iteration_{iteration_num}','csv_files') +imgs_path = os.path.join(SIM_DIR,f'iteration_{iteration_num}','images') +plots_path = os.path.join(SIM_DIR,f'iteration_{iteration_num}','plots') +if not os.path.exists(plots_path): + os.makedirs(plots_path) +summary_yaml_path = os.path.join(SIM_DIR,f'iteration_{iteration_num}','summary.yml') +#------------------------------------------------------------------------------------------------------ + +#-----------------------------------Functions----------------------------------------------------------- +def find_rxn_lib_in_restart(restart_lib, rmg_rxn): + rxn_lib = "" + for rxn in restart_lib.get_library_reactions(): + if rmg_rxn.is_isomorphic(rxn): + rxn_lib = rxn.library + return rxn_lib + +def check_same_rxn(from_ct_rxn, reactants, products): + return Reaction.matches_species(from_ct_rxn, reactants, products) + +def extract_pattern(text): + # patterns of library or family from rxn note string in cantera output file + library_pattern = r"Library reaction:\s*(.*)" + family_pattern_1 = r"family:\s*(.*)" + family_pattern_2 = r"Template reaction:\s*(.*)" + pdep_pattern = r"PDep reaction:\s*(.*)" + + match = re.search(library_pattern, text) + if match: + return match.group(1).strip() + match = re.search(family_pattern_1, text) + if match: + return match.group(1).strip() + match = re.search(family_pattern_2, text) + if match: + return match.group(1).strip() + match = re.search(pdep_pattern, text) + if match: + return match.group(1).strip() + return "None" + +def fix_stoich(reactants): + i = 0 + while i < len(reactants): + if reactants[i].isdigit(): + multiplier = int(reactants[i]) + if i + 1 < len(reactants): + reactant = reactants[i + 1] + repeated_reactant = [reactant] * (multiplier-1) #since one occurance already exists + reactants[i + 1:i + 1] = repeated_reactant + del reactants[i] + else: + i += 1 + return(reactants) + +def get_rxn_dict(rxns, species, label_adj_dict ,T, gas): + ''' + example: + rxns_dict = {'rxn_label': {'rmg_rxn': rxn_rmg, 'family': rxn_rmg', 'img_path' = img_output_path}} + summary_dict ={i: rxn_eq, 'source': 'H_Abstraction'} + ''' + rxns_dict = {} + summary_dict = {} + for i,rxn in enumerate(rxns): + index = gas.reaction_equations().index(rxn) + text = gas.reactions()[index].input_data["note"] + rmg_rxn, extracted_text = get_rxn(rxn, label_adj_dict, text) + img_output_path = os.path.join(imgs_path,species, T,f"rxn_{i+1}.png") + os.makedirs(os.path.dirname(img_output_path), exist_ok=True) + rxns_dict [rxn] = {'rmg_rxn': rmg_rxn, 'source': extracted_text, 'img_path':img_output_path } + rmg_rxn.draw(img_output_path) + summary_dict[i+1] = {'reaction': rxn, 'source': extracted_text} + return rxns_dict, summary_dict + +def get_rxn(rxn_label, label_adj_dict, text=None): + try: + if ' <=> ' in rxn_label: + label_splits = rxn_label.split(' <=> ') + elif ' => ' in rxn_label: + label_splits = rxn_label.split(' => ') + except: + raise ValueError("Invalid reaction format: must contain '=> ' or '<=> '") + reactants = label_splits[0].split(' + ') + reactants = [i.split(' ') for i in reactants] + reactants = [value for sublist in reactants for value in sublist] + reactants = fix_stoich(reactants) + products = label_splits[1].split(' + ') + products = [i.split(' ') for i in products] + products = [value for sublist in products for value in sublist] + products = fix_stoich(products) + reactants = [label_adj_dict[label] for label in reactants if label != '(+M)'] + products = [label_adj_dict[label] for label in products if label != '(+M)'] + rxn_rmg = Reaction(reactants=reactants , products=products) + if text is not None: + extracted_text = extract_pattern(text) + if extracted_text == "restart": + rst_lib = find_rxn_lib_in_restart(restart_lib, rxn_rmg) + if rst_lib != restart_dir_name and rst_lib != "": + extracted_text = rst_lib + print(rxn_rmg," restart lib is:", rst_lib) + else: + extracted_text = None + return rxn_rmg, extracted_text + +def add_images_to_plot(ax, top_reactions, rxns_dict): + # Load image for each reaction in top_reactions + for i, reaction in enumerate(top_reactions): + img_path = rxns_dict[reaction]['img_path'] + img = plt.imread(img_path) + + imagebox = OffsetImage(img, zoom=0.4) + ab = AnnotationBbox(imagebox, (-0.35, i+0.5), frameon=False, xycoords=('axes fraction', 'data')) + + # Add image to plot + ax.add_artist(ab) + + # Add title as annotation text with smaller font size and above the image + title_text = rxns_dict[reaction]['source'] + ax.annotate(title_text, xy=(1, i), xycoords=('axes fraction', 'data'), + xytext=(5,0), textcoords='offset points', fontsize=8, + color='black', va='center', ha='left') +#------------------------End Functions-------------------------------------------------------------------------- + +#--------------Load chemkin file and species dictionary---------------------------------------------------------- +label_adj_dict = load_species_dictionary(dict_path) +#Do not change the Chemkin file from RMG, just copy paste it +species, reactions = load_chemkin_file(path=chemkin_path, + dictionary_path=dict_path, + check_duplicates=False, + use_chemkin_names=True, + ) +#------------------------------------------------------------------------------------------------------------------ + +#-------------------------Load restart kinetics library------------------------------------------------------------- +restart_lib__path = os.path.join(restart_path,'kinetics','libraries', restart_dir_name) +restart_lib = "" +if os.path.exists(restart_lib__path): + #load rmg restart library from rmgdb + database = RMGDatabase() + database.load(path=restart_path, + thermo_libraries=[], + reaction_libraries=[restart_dir_name], + seed_mechanisms=[], + kinetics_families=[]) + restart_lib = database.kinetics.libraries[restart_dir_name] +#-------------------------------------------------------------------------------------------------------------------- + +for T in T_list: + #Load T3 input file of your project into a dictionairy + yaml_file_path = os.path.join(SIM_DIR,'input.yml') + input_dict = read_yaml_file(yaml_file_path) + + #print the T3 input file dictionairy: + for k,v in input_dict.items(): + print(k,v) + + #create a t3 object from your T3 run: + rmg_args = input_dict["rmg"] + t3_args = input_dict["t3"] + qm_args = input_dict["qm"] + + t3 = T3(project=project_name, + t3=t3_args, + rmg=rmg_args, + qm=qm_args, + ) + + t3.iteration = iteration_num + + t3.project_directory = SIM_DIR + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': T, 'P': P, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': equivalence_ratio}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + + sa_dict = ct_adapter.get_sa_coefficients(dk = 1e-2, T= T, P=P) + print("sa_dict:",sa_dict) + + observables = ct_adapter.radical_label + import pandas as pd + + sensitivities = pd.DataFrame(index=ct_adapter.model.reaction_equations(), columns=[T]) + for rxn_indx in sa_dict['kinetics'][observables].keys(): + rxn_str = ct_adapter.model.reaction_equation(rxn_indx) + sensitivities.loc[rxn_str, T] = sa_dict['kinetics'][observables][rxn_indx] + + # Build the directory path + dir_path = os.path.join(SIM_DIR, f'iteration_{iteration_num}', str(observables)) + # Create the directory if it doesn't exist + os.makedirs(dir_path, exist_ok=True) + # Build the file path + file_path = os.path.join(dir_path, f"{T}_sa_results_final.csv") + + # Save the DataFrame to CSV + sensitivities.to_csv(file_path) + + top_n = 20 # Number of top values to consider (double the number in case there is a duplicate to each rxn) + dict_summary = {} + + dict_T_top10rxns = {} + file_name = os.path.join(SIM_DIR,f'iteration_{iteration_num}', observables ,'sa_results_final.csv') + if os.path.exists(file_name): + sensitivities = pd.read_csv(file_name, index_col=0) #rxns equesions are the rows IDs + temperatures = sensitivities.columns # column indices + for T in temperatures: + sensitivities_T = sensitivities.loc[:, T] + # Sort absolute values and select top 10 + top_sensitivities = sensitivities_T.abs().nlargest(top_n).drop_duplicates(keep='first') + top_sensitivities = top_sensitivities.head(int(top_n/2)) + # Get rxns equations (meaning, the rows' indices of the top sensitivities) + top_reactions = top_sensitivities.index + rxns_dict = get_rxn_dict(top_reactions, observables, label_adj_dict, T, ct_adapter.model)[0] + dict_T_top10rxns[T] = get_rxn_dict(top_reactions, observables, label_adj_dict, T, ct_adapter.model)[1] + fig, ax = plt.subplots(figsize= (10,6)) + sensitivities_subset = sensitivities.loc[top_reactions, T].drop_duplicates(keep='first') + sensitivities_subset.plot.barh(ax=ax, title=f"Top Sensitivities for {T} K", legend=None) + ax.set_yticks(range(len(top_reactions))) + ax.set_yticklabels(top_reactions, fontsize=9) + ax.invert_yaxis() + ax.set_xlabel(f"Sensitivity: $\\frac{{\\partial\\:\\ln{{C_{{{observables}}}}}}}{{\\partial\\:\\ln{{k}}}}$") + add_images_to_plot(ax, top_reactions, rxns_dict) + formatter = ScalarFormatter(useMathText=True) + formatter.set_scientific(True) + formatter.set_powerlimits((-2, 2)) + ax.xaxis.set_major_formatter(formatter) + plt.tight_layout() + plot_path = os.path.join(plots_path, f"{observables}_{T}K_sa_top10.png") + plt.savefig(plot_path, dpi=300) + dict_summary[observables]= dict_T_top10rxns + + rxn_distinct_list =[] + for obsrv in dict_summary.keys(): + for T in dict_summary[obsrv]: + for i in dict_summary[obsrv][T].keys(): #iterate over indicies + rxn_distinct_list.append(dict_summary[obsrv][T][i]['reaction']) + + rxn_distinct_list = list(dict.fromkeys(rxn_distinct_list)) #remove duplicate rxns + + ct_chemkin_dict ={} + for ct_rxn in rxn_distinct_list: + rxn_rmg = get_rxn(ct_rxn, label_adj_dict)[0] + reactants = rxn_rmg.reactants + products = rxn_rmg.products + for rxn in reactions: + if check_same_rxn(rxn, reactants, products): + ct_chemkin_dict[ct_rxn] = rxn + + new_yaml_data = {} + for obsrv in dict_summary.keys(): + T_dict={} + for T in dict_summary[obsrv]: + rxn_dict={} + for i in dict_summary[obsrv][T].keys(): + source = dict_summary[obsrv][T][i]['source'] + reaction = dict_summary[obsrv][T][i]['reaction'] + kinetics = ct_chemkin_dict[reaction].kinetics + rxn_dict[i] ={'reaction': reaction, "source":source, "kinetics": str(kinetics)} + T_dict[T] = rxn_dict + new_yaml_data[obsrv]=T_dict + + save_yaml_file(path=summary_yaml_path, + content=new_yaml_data, + ) diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/input.yml b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/input.yml new file mode 100755 index 0000000..1d7eb33 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/input.yml @@ -0,0 +1,165 @@ +project: 2BF + +t3: + options: + library_name: 2BF_xmr_2043 + max_T3_iterations: 15 + max_RMG_exceptions_allowed: 10 + modify_concentration_ranges_in_reverse: False + modify_concentration_ranges_together: True + num_sa_per_temperature_range: 3 + num_sa_per_pressure_range: 3 + num_sa_per_concentration_range: 3 + + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['CSE', 'MSC'] + top_SA_species: 10 + top_SA_reactions: 10 + +rmg: + database: + thermo_libraries: + - primaryThermoLibrary + - BurkeH2O2 + - 2BF_thermo + - 2BF_thermo_wo_rotors + - 2FFOH_thermo + - 2FFOH_thermo_wo_rotors + - '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py' #I copied only the file from previous run + - '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py' #I copied only the file from previous run + - thermo_DFT_CCSDTF12_BAC + - DFT_QCI_thermo + - Spiekermann_refining_elementary_reactions + - CurranPentane + - C3 + - CBS_QB3_1dHR + - FFCM1(-) + - JetSurF2.0 + - s3_5_7_ane + - naphthalene_H + - USC-Mech-ii + - heavy_oil_ccsdtf12_1dHR + - bio_oil + - vinylCPD_H + - Klippenstein_Glarborg2016 + - Fulvene_H + - Chernov + - C10H11 + - CH + kinetics_libraries: + - primaryH2O2 + - 2BF_H_Abstraction + - 2BF_kinetics_w_rotors + - 2BF_kinetics_wo_rotors + - 2FFOH_kinetics_w_rotors + - 2FFOH_H_Abstraction + - 2FFOH_H_Pdep + - 2FFOH_OH_Pdep + - C2H2_init + - C2H4+O_Klipp2017 + - CurranPentane + - FFCM1(-) + - NOx2018 + - JetSurF2.0 + - Klippenstein_Glarborg2016 + - C10H11 + - C12H11_pdep + - Lai_Hexylbenzene + - 1989_Stewart_2CH3_to_C2H5_H + - 2001_Tokmakov_H_Toluene_to_CH3_Benzene + - 2003_Miller_Propargyl_Recomb_High_P + - 2005_Senosiain_OH_C2H2 + - kislovB + - c-C5H5_CH3_Sharma + - fascella + - 2006_Joshi_OH_CO + - 2009_Sharma_C5H5_CH3_highP + - 2015_Buras_C2H3_C4H6_highP + - C3 + - Methylformate + - C6H5_C4H4_Mebel + - vinylCPD_H + - Mebel_Naphthyl + - Mebel_C6H5_C2H2 + - Fulvene_H + + species: + - label: 2BF + smiles: CCCCC1=CC=CO1 + concentration: 1 + observable: true + seed_all_rads: ['radical', 'peroxyl'] + - label: O2 + smiles: '[O][O]' + concentration: [5.75,17.25] + observable: true + - label: N2 + smiles: 'N#N' + concentration: [21.62,64.86] + balance: false + reactive: false + - label: hydroperoxyl + smiles: '[O]O' + observable: true + - label: OH_rad + smiles: '[OH]' + observable: true + - label: H_rad + smiles: '[H]' + observable: true + - label: PB8 + smiles: 'CCCCC1[CH]C=CO1' + observable: true + - label: PB9 + smiles: 'CCCC[C]1CC=CO1' + observable: true + - label: PB10 + smiles: 'CCCCC1=CC[CH]O1' + observable: true + + reactors: + - type: gas batch constant T P + T: [700, 1990] # K + P: [1.0, 50.0] # bar + termination_rate_ratio: 0.01 + + model: + core_tolerance: [0.20, 0.10, 0.05, 0.02, 0.01] #, 0.005, 0.001] + + pdep: + method: MSC + max_grain_size: 2 + max_number_of_grains: 250 + T: [300, 2010, 10] # K + P: [0.01, 100, 10] # bar + interpolation: Chebyshev + max_atoms: 28 #2BF has 21 atoms and should have a Pdep behavior, until now was 16 so rmg didnt consider it at all for 2BF + + options: + save_edge: true + save_html: true + generate_plots: true + + # species constraints (optional block) + species_constraints: + allowed: ['input species', 'seed mechanisms', 'reaction libraries'] + max_C_atoms: 16 + max_O_atoms: 5 + max_N_atoms: 0 + max_Si_atoms: 0 + max_S_atoms: 0 + max_heavy_atoms: 10 + max_radical_electrons: 2 + max_singlet_carbenes: 1 + max_carbene_radicals: 1 + +qm: + adapter: ARC + level_of_theory: CBS-QB3 + job_memory: 20 + job_types: + rotors: false + diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated.inp b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated.inp new file mode 100755 index 0000000..cfa7c4d --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated.inp @@ -0,0 +1,22087 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /17.999/ + N + Ne + Ar + He + Si + S + F + Cl + Br + I + X /195.083/ +END + +SPECIES + N2 ! N2 + Ne ! Ne + 2BF(1) ! 2BF(1) + 2BF_radical_0(2) ! 2BF_radical_0(2) + 2BF_peroxyl_0(3) ! 2BF_peroxyl_0(3) + 2BF_radical_1(4) ! 2BF_radical_1(4) + 2BF_peroxyl_1(5) ! 2BF_peroxyl_1(5) + 2BF_radical_2(6) ! 2BF_radical_2(6) + 2BF_peroxyl_2(7) ! 2BF_peroxyl_2(7) + 2BF_radical_3(8) ! 2BF_radical_3(8) + 2BF_peroxyl_3(9) ! 2BF_peroxyl_3(9) + C8H11O(10) ! 2BF_radical_4(10) + C8H11O3(11) ! 2BF_peroxyl_4(11) + C8H11O(12) ! 2BF_radical_5(12) + C8H11O3(13) ! 2BF_peroxyl_5(13) + C8H11O(14) ! 2BF_radical_6(14) + C8H11O3(15) ! 2BF_peroxyl_6(15) + O2(16) ! O2(16) + hydroperoxyl(17) ! hydroperoxyl(17) + OH(18) ! OH(18) + H(19) ! H(19) + PB8(20) ! PB8(20) + PB9(21) ! PB9(21) + PB10(22) ! PB10(22) + C8H12O(23) ! CCCC[C]=CC=C[O](23) + NC3H7(24) ! NC3H7(24) + C5H5O(25) ! [CH2]C1=CC=CO1(25) + C8H12O(26) ! CCCCC1=CC1C=O(26) + NC3H7O2(27) ! NC3H7O2(27) + C5H5O3(28) ! [O]OCC1=CC=CO1(28) + R1_44(29) ! R1_44(29) + C2H4(30) ! C2H4(30) + C5H5O3(31) ! C=C1C=CC(O[O])O1(31) + C3H6OOH1-3(32) ! C3H6OOH1-3(32) + C3H6(33) ! C3H6(33) + C8H12O(34) ! C8H12O(34) + C2H5(35) ! C2H5(35) + C6H7O(36) ! [CH2]CC1=CC=CO1(36) + C6H7O(37) ! [CH]1C=COC12CC2(37) + C8H10O(38) ! CCC=CC1=CC=CO1(38) + C6H7O(39) ! CC=C1C=C[CH]O1(39) + C7H9O(40) ! [CH2]CCC1=CC=CO1(40) + CH3O2(41) ! CH3O2(41) + C5H5O3(42) ! C=C1OC=CC1O[O](42) + IC3H7(43) ! IC3H7(43) + PC4H9(44) ! PC4H9(44) + P3-2(45) ! P3-2(45) + C5H5O(46) ! C=[C]C=CC=O(46) + C8H12O(47) ! CCCCC1=COC=C1(47) + C5H5O(48) ! C=C[C]=CC=O(48) + IC3H7O2(49) ! IC3H7O2(49) + C8H11O(50) ! CCC1CC12[CH]C=CO2(50) + C8H11O(51) ! [CH2]C(CC)C1=CC=CO1(51) + C6H7O3(52) ! CC(O[O])C1=CC=CO1(52) + C8H13O(53) ! [CH]=CCC(=O)CCCC(53) + H2O2(54) ! H2O2(54) + C8H13O2(55) ! CCCCC1=C[CH]C(O)O1(55) + C8H12O2(56) ! CCCCC1=CC=C(O)O1(56) + CdCCdCCJdO(57) ! CdCCdCCJdO(57) + CHCHO(58) ! CHCHO(58) + C#CCCCC(59) ! C#CCCCC(59) + C8H12O2(60) ! CCCC=C1C=CC(O)O1(60) + CH2CO(61) ! CH2CO(61) + C8H12O2(62) ! CCCC=C([O])[CH]C=CO(62) + H2(63) ! H2(63) + C7H8O(64) ! C=CCC1=CC=CO1(64) + C6H6O(65) ! C=CC1=CC=CO1(65) + C6H6O(66) ! [CH2]C=[C]C=CC=O(66) + C7H8O(67) ! [CH2]C=CC([O])=CC=C(67) + C7H8O(68) ! C=CC=C1C=CCO1(68) + C7H8O(69) ! C=CC=C1OC1C=C(69) + C8H12O2(70) ! CCCC=C1OC1C=CO(70) + CO(71) ! CO(71) + C4H5-N(72) ! C4H5-N(72) + C4H5(73) ! [CH2]C1C=C1(73) + c-C4H5(74) ! c-C4H5(74) + C8H12O2(75) ! CCCC1OC1=CC=CO(75) + C4H5O2(76) ! [O]OC1C=CC1(76) + C2H5O2(77) ! C2H5O2(77) + [CH]1C2CC12(78) ! [CH]1C2CC12(78) + C8H12O2(79) ! CCCC[C]=C[CH]C(=O)O(79) + C2H2O(80) ! C1=CO1(80) + C7H8O(81) ! C=CC1CC=CC1=O(81) + C5H5O3(82) ! OOCC1=[C]C=CO1(82) + P1_44(83) ! P1_44(83) + C8H12O2(84) ! CCC=CC1=CCC(O)O1(84) + C8H12O2(85) ! CC=CC=C1CCC(O)O1(85) + C6H8O(86) ! C=C([O])[CH]C=CC(86) + C5H5O5(87) ! [O]OC1=C(COO)OC=C1(87) + C6H8O(88) ! CC=CC=C1CO1(88) + C6H8O(89) ! C=C1C=CC(C)O1(89) + C6H8O(90) ! C=C1OC1C=CC(90) + C5H4O4(91) ! O=CC1=C(OO)C=CO1(91) + C5H3O3(92) ! [O]C1=C(C=O)OC=C1(92) + C6H8O(93) ! CC=CC1CC1=O(93) + C5H3O5(94) ! [O]OC1(C=O)OC=CC1=O(94) + C6H8O(95) ! CC1C=CC(=O)C1(95) + C5H3O3(96) ! O=[C]C1OC=CC1=O(96) + C4H3O2(97) ! [O]C1=COC=C1(97) + C4H3O4(98) ! [O]OC1OC=CC1=O(98) + C8H12O2(99) ! CCC=CC([O])=CC[CH]O(99) + C8H12O2(100) ! CCCCC([O])=CC=[C]O(100) + C4H3O4(101) ! [O]C1=CC2OOC1O2(101) + C8H12O2(102) ! CCCC1C(=O)C=CC1O(102) + C8H13O2(103) ! CCCCC([O])=CC=CO(103) + C8H12O2(104) ! CCCCC(=O)C=CC=O(104) + C7H8O(105) ! O=C=CC1CC=CC1(105) + C8H10O(106) ! CC=CCC1=CC=CO1(106) + C8H10O(107) ! CC=CC=C1C=CCO1(107) + CHO(108) ! CHO(108) + CH2CHCHO(109) ! CH2CHCHO(109) + C8H10O(110) ! C=CCC1=CC=C(C)O1(110) + C8H10O(111) ! C=CC=C1C=CC(C)O1(111) + C5H5O3(112) ! C=C1[C]=CC(OO)O1(112) + C6H8O(113) ! C=C1OC=CC1C(113) + C8H12O2(114) ! CCCC1C(=O)C1C=CO(114) + CH2O(115) ! CH2O(115) + C8H13O2(116) ! CCCCC1(O)[CH]C=CO1(116) + C6H8(117) ! [CH2]C=CC=C[CH2](117) + cC6H8-13(118) ! cC6H8-13(118) + C8H10O(119) ! CCC1C=C2OC=CC21(119) + C6H8(120) ! C=CC1C=CC1(120) + C8H10O(121) ! CC=CC=C1CC=CO1(121) + C6H8(122) ! C6H8(122) + C7H8O(123) ! CC=CC1=CC=CO1(123) + C7H8O(124) ! CC=C[C]=CC=C[O](124) + C6H6O(125) ! C=C1C=CC(=O)C1(125) + C4H3O2(126) ! OC1=CO[C]=C1(126) + C5H5O3(127) ! C=CC(C=C=O)O[O](127) + C4H4O2(128) ! OC1=COC=C1(128) + C6H6O(129) ! [CH2]C([CH2])=CC=C=O(129) + C7H8O(130) ! C[C]CC1=CC=CO1(130) + C6H6O(131) ! O=C=CC=C1CC1(131) + C7H8O3(132) ! O=C1OOC1C1CC=CC1(132) + C6H6O(133) ! C=C1C[C]C(=O)C1(133) + C7H8O3(134) ! [O]C(=O)C([O])C1CC=CC1(134) + CO2(135) ! CO2(135) + C6H8O(136) ! O=CC1CC=CC1(136) + C6H8O(137) ! CCC1=CC=CO1(137) + C6H8O(138) ! CC=C1C=CCO1(138) + C6H8O(139) ! [CH2]C=CC([O])=CC(139) + C6H8O(140) ! C=CC1OC1=CC(140) + C6H10(141) ! [C]=CCCCC(141) + C6H8O(142) ! C=CC=C1OC1C(142) + C8H10O(143) ! CC=CC1=CC=C(C)O1(143) + C6H8O(144) ! C=CC1C(=O)C1C(144) + C8H10O(145) ! C[C]CC1=CC=C(C)O1(145) + C8H10O(146) ! [CH2]C=CC(=O)C=C[CH]C(146) + H2O(147) ! H2O(147) + C4H3O2(148) ! O=C1[CH]C=CO1(148) + C2H4O1-2(149) ! C2H4O1-2(149) + O(152) ! O(152) + CH2CHO(193) ! CH2CHO(193) + O2CH2CHO(248) ! O2CH2CHO(248) + C3H3(258) ! C3H3(258) + CH3CHCHCHO(393) ! CH3CHCHCHO(393) + CdCCdCCJ(485) ! CdCCdCCJ(485) + C5H7(508) ! C5H7(508) + C8H11O(1536) ! CC1CCC2=CC1[CH]O2(1536) + C8H10O(1960) ! C=CC(C)C1=CC=CO1(1960) + C6H7O3(2186) ! CC(OO)C1=[C]C=CO1(2186) + C6H7O3(2187) ! CC(OO)C1=CC=[C]O1(2187) + C6H7O3(2188) ! CC(OO)C1=C[C]=CO1(2188) + C8H11O2(2768) ! CCCCC1=C[CH]C(=O)O1(2768) + C2H2O(2806) ! [CH2][C]=O(2806) + C8H12O2(4987) ! CCC=CC(=O)C1CC1O(4987) + C8H10O(5062) ! CC=CCC1=CC1C=O(5062) + C8H10O(5064) ! CC=CC[C]=CC=C[O](5064) + C8H10O(5303) ! CC1C=CC2=CC1CO2(5303) + C6H8(5358) ! C=C=CC=CC(5358) + C6H8O2(6303) ! CC=CC=C1COO1(6303) + C6H8O(6566) ! CC1C=CCC1=O(6566) + C7H12O(8465) ! C=CC(=O)CCCC(8465) + C4H3O2(8497) ! O=[C]C=CC=O(8497) + C6H8O(9892) ! CC1CC=CC1=O(9892) + C8H13O2(11842) ! CCCCC(O)=CC[C]=O(11842) + C7H13O(11849) ! [CH2]C=C(O)CCCC(11849) + C8H10O(12326) ! [CH2]C1CC(=O)C=C[C]1C(12326) + C6H8O(12677) ! CC1[C]CCC1=O(12677) + C6H8O(12678) ! CC1C[C]CC1=O(12678) + C6H8O(12833) ! O=CC1C[C]CC1(12833) + C8H10O(17477) ! CC1CCC2=CC1=CO2(17477) + C8H10O(17552) ! CC1CC=C2C=C1CO2(17552) + C8H10O(17651) ! [CH2]C1=CC([O])=CCC1C(17651) + C8H10O(17671) ! CC1=C2C=C(CC1)OC2(17671) + C8H10O(17723) ! C=C1C=C([O])CC[C]1C(17723) + C8H10O(17754) ! CC1=CCC2C=C1CO2(17754) + C4H3O4(17879) ! [O]OC(C=O)C=C=O(17879) + C4H3O4(17912) ! O=CC1[CH]C(=O)OO1(17912) + C8H10O(18188) ! CC1=CC=C2CC1CO2(18188) + C3H3O2(18249) ! [O]C=CC=O(18249) + C3H3O2(18262) ! O=[C]CC=O(18262) + C6H8O(18483) ! O=CC1C=CCC1(18483) + C6H8O(18509) ! O=CC1[C]CCC1(18509) + C6H8O2(19063) ! CC=CC=C([O])C[O](19063) + C6H8O2(19183) ! C=C([O])C=CC(C)[O](19183) + C8H11O2(19522) ! CCC=CC(=O)[C]1CC1O(19522) + C8H11O2(19636) ! [CH2]C(=CO)C(=O)C=CCC(19636) + C2H2O3(19920) ! O=C1COO1(19920) + C2H2O3(20260) ! [O]CC([O])=O(20260) + C8H10O2(20303) ! C=C(C=O)C(=O)C=CCC(20303) + C8H10O(20567) ! CC=CCC1=COC=C1(20567) + C6H6O2(21154) ! CC1OC2=C1OC=C2(21154) + C6H6O2(21193) ! CC=C1O[CH]C=C1[O](21193) + C6H6O2(21254) ! C=CC1=C(O)C=CO1(21254) + C6H6O2(21490) ! OC1=C=CCOC=C1(21490) + C6H6O2(21493) ! [CH2]C=[C]C(O)=CC=O(21493) + C8H10O2(23484) ! CCCC=C1C=CC(=O)O1(23484) + C8H10O2(23567) ! CCC=CC1=CCC(=O)O1(23567) + C8H10O2(23624) ! CC=CC=C1CCC(=O)O1(23624) + C8H10O2(23786) ! CC1C=CC12CCC(=O)O2(23786) + C8H9O2(23810) ! [CH2]C=CC=C1CCC(=O)O1(23810) + C8H9O2(24354) ! C=CC=CC(=O)CC[C]=O(24354) + C6H8O(24606) ! CC1=CCCC1=O(24606) + C8H8O2(24655) ! C=CC=CC1=CCC(=O)O1(24655) + C8H8O2(25035) ! C=CC1C=C2OC(=O)CC21(25035) + C8H8O2(25070) ! C=CCC=C1C=CC(=O)O1(25070) + C7H13O3(27431) ! C=CC(O)(CCCC)O[O](27431) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: 2BF_thermo +2BF(1) C 8H 12O 1 G 10.000 3000.000 394.54 1 +-1.77769000E+00 8.23342000E-02-4.98564000E-05 1.45185000E-08-1.63212000E-12 2 +-1.97983000E+04 3.86695000E+01 3.27968000E+00 7.78335000E-02-2.10571000E-04 3 + 5.86559000E-07-5.54501000E-10-2.05615000E+04 1.43607000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_0(2) C 8H 11O 1 G 10.000 3000.000 381.05 1 +-1.57283000E+00 8.03934000E-02-4.96036000E-05 1.46507000E-08-1.66448000E-12 2 + 5.06577000E+03 3.85129000E+01 3.27556000E+00 7.96449000E-02-2.44065000E-04 3 + 7.00254000E-07-6.78083000E-10 4.33222000E+03 1.50230000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_0(3) C 8H 11O 3 G 10.000 3000.000 377.58 1 + 4.46138000E-02 8.65149000E-02-5.37043000E-05 1.58421000E-08-1.79207000E-12 2 +-1.32676000E+04 3.61658000E+01 2.65010000E+00 1.49705000E-01-6.65416000E-04 3 + 1.73271000E-06-1.56018000E-09-1.41115000E+04 1.75631000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_1(4) C 8H 11O 1 G 10.000 3000.000 1168.56 1 + 1.26148000E+01 4.79503000E-02-2.24101000E-05 5.00658000E-09-4.34672000E-13 2 +-1.35806000E+03-3.85373000E+01 3.96059000E+00 4.53369000E-02 2.23246000E-05 3 +-4.41223000E-08 1.51265000E-11 2.86555000E+03 1.39800000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_1(5) C 8H 11O 3 G 10.000 3000.000 1510.64 1 + 2.81431000E+01 2.90540000E-02-1.04740000E-05 1.63348000E-09-7.90620000E-14 2 +-2.59704000E+04-1.18125000E+02 3.54086000E+00 8.01163000E-02-4.71942000E-05 3 + 1.16680000E-08-7.18510000E-13-1.69306000E+04 1.60338000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_2(6) C 8H 11O 1 G 10.000 3000.000 1226.17 1 + 1.46491000E+01 4.35912000E-02-1.95339000E-05 4.16444000E-09-3.42988000E-13 2 +-1.28516000E+03-4.91123000E+01 3.86799000E+00 5.06770000E-02 6.15397000E-06 3 +-2.84813000E-08 1.01215000E-11 3.46998000E+03 1.37078000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_2(7) C 8H 11O 3 G 10.000 3000.000 389.32 1 + 1.76811000E+00 8.49098000E-02-5.39190000E-05 1.63570000E-08-1.90172000E-12 2 +-1.62034000E+04 2.40148000E+01 3.09608000E+00 9.20506000E-02-1.61511000E-04 3 + 3.37721000E-07-2.96316000E-10-1.64643000E+04 1.68378000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_3(8) C 8H 11O 1 G 10.000 3000.000 881.82 1 + 3.90035000E+00 6.66233000E-02-3.73450000E-05 1.00786000E-08-1.05687000E-12 2 +-5.48627000E+03 8.18113000E+00 3.70947000E+00 3.94271000E-02 5.66509000E-05 3 +-9.70712000E-08 3.95516000E-11-4.36154000E+03 1.52644000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_3(9) C 8H 11O 3 G 10.000 3000.000 386.56 1 + 9.80000000E-01 8.65417000E-02-5.47219000E-05 1.65303000E-08-1.91478000E-12 2 +-1.48238000E+04 2.64952000E+01 3.10992000E+00 9.19460000E-02-1.82184000E-04 3 + 4.20009000E-07-3.81631000E-10-1.51936000E+04 1.55918000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(10) C 8H 11O 1 G 10.000 3000.000 390.59 1 +-1.07970000E+00 7.80647000E-02-4.75742000E-05 1.39142000E-08-1.56892000E-12 2 + 1.45213000E+04 3.65986000E+01 3.24541000E+00 8.17742000E-02-2.46164000E-04 3 + 6.67511000E-07-6.21293000E-10 1.38173000E+04 1.51110000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(11) C 8H 11O 3 G 10.000 3000.000 393.24 1 + 1.76073000E+00 8.36300000E-02-5.21181000E-05 1.55376000E-08-1.77993000E-12 2 +-1.23422000E+04 2.53840000E+01 2.91218000E+00 1.13589000E-01-3.25355000E-04 3 + 7.48250000E-07-6.38926000E-10-1.27550000E+04 1.68069000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(12) C 8H 11O 1 G 10.000 3000.000 393.64 1 +-8.63430000E-01 7.76301000E-02-4.72707000E-05 1.38256000E-08-1.55956000E-12 2 + 1.44095000E+04 3.54119000E+01 3.25593000E+00 7.98923000E-02-2.24018000E-04 3 + 5.97901000E-07-5.53339000E-10 1.37433000E+04 1.50370000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(13) C 8H 11O 3 G 10.000 3000.000 384.69 1 + 1.32006000E+00 8.52985000E-02-5.36961000E-05 1.61254000E-08-1.85712000E-12 2 +-1.20037000E+04 2.70007000E+01 2.93521000E+00 1.12400000E-01-3.30529000E-04 3 + 7.92494000E-07-6.99163000E-10-1.24528000E+04 1.65300000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(14) C 8H 11O 1 G 10.000 3000.000 397.12 1 +-5.54670000E-01 7.71312000E-02-4.69573000E-05 1.37409000E-08-1.55123000E-12 2 + 1.42634000E+04 3.38066000E+01 3.25741000E+00 7.88689000E-02-2.05119000E-04 3 + 5.33753000E-07-4.89131000E-10 1.36441000E+04 1.49515000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(15) C 8H 11O 3 G 10.000 3000.000 393.93 1 + 2.59759000E+00 8.24234000E-02-5.17904000E-05 1.55521000E-08-1.79237000E-12 2 +-1.25456000E+04 2.11523000E+01 2.89304000E+00 1.14317000E-01-3.06103000E-04 3 + 6.70796000E-07-5.60334000E-10-1.28397000E+04 1.65658000E+01 4 + +! Thermo library: primaryThermoLibrary +O2(16) O 2 G 100.000 5000.000 1074.55 1 + 3.15382083E+00 1.67804368E-03-7.69974219E-07 1.51275458E-10-1.08782411E-14 2 +-1.04081729E+03 6.16755821E+00 3.53732242E+00-1.21571644E-03 5.31620241E-06 3 +-4.89446418E-09 1.45846252E-12-1.03858849E+03 4.68368184E+00 4 + +! Thermo library: BurkeH2O2 +hydroperoxyl(17) H 1O 2 G 100.000 5000.000 923.90 1 + 4.15129844E+00 1.91151964E-03-4.11309090E-07 6.35040525E-11-4.86454821E-15 2 + 8.34346007E+01 3.09359820E+00 4.02957148E+00-2.63999447E-03 1.52235621E-05 3 +-1.71678812E-08 6.26772304E-12 3.22676787E+02 4.84423889E+00 4 + +! Thermo library: primaryThermoLibrary +OH(18) H 1O 1 G 100.000 5000.000 1145.76 1 + 3.07193724E+00 6.04019842E-04-1.39805946E-08-2.13440809E-11 2.48061363E-15 2 + 3.57938792E+03 4.57801470E+00 3.51456839E+00 2.92734266E-05-5.32150589E-07 3 + 1.01947520E-09-3.85939401E-13 3.41425418E+03 2.10434756E+00 4 + +! Thermo library: primaryThermoLibrary +H(19) H 1 G 100.000 5000.000 4879.80 1 + 4.28461071E+00-1.45494649E-03 4.44804306E-07-6.04359642E-11 3.07921551E-15 2 + 2.37230923E+04-1.18931307E+01 2.50000000E+00-3.01680531E-12 3.74582141E-15 3 +-1.50856878E-18 1.86626471E-22 2.54742178E+04-4.44972899E-01 4 + +! Thermo library: 2BF_thermo +PB8(20) C 8H 13O 1 G 10.000 3000.000 1165.10 1 + 1.10350000E+01 5.69675000E-02-2.80338000E-05 6.69814000E-09-6.29114000E-13 2 +-1.37623000E+04-2.98877000E+01 3.46160000E+00 6.30024000E-02-1.00978000E-05 3 +-1.82735000E-08 7.88527000E-12-1.06424000E+04 1.36226000E+01 4 + +! Thermo library: 2BF_thermo +PB9(21) C 8H 13O 1 G 10.000 3000.000 392.99 1 +-2.34080000E+00 8.81236000E-02-5.35371000E-05 1.56348000E-08-1.76181000E-12 2 +-4.14067000E+03 4.09491000E+01 3.27210000E+00 7.87246000E-02-1.99847000E-04 3 + 5.72889000E-07-5.52862000E-10-4.95042000E+03 1.44230000E+01 4 + +! Thermo library: 2BF_thermo +PB10(22) C 8H 13O 1 G 10.000 3000.000 412.62 1 +-9.38979000E-01 8.44107000E-02-5.07816000E-05 1.47424000E-08-1.65546000E-12 2 +-4.73946000E+03 3.50764000E+01 3.23659000E+00 7.89494000E-02-1.58228000E-04 3 + 3.94022000E-07-3.56074000E-10-5.38214000E+03 1.50159000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) +C8H12O(23) C 8H 12O 1 G 100.000 5000.000 990.99 1 + 2.15558540E+01 3.27090561E-02-1.18257490E-05 2.13096173E-09-1.49865676E-13 2 + 1.31691636E+04-7.96130474E+01-7.84598494E-01 8.99723716E-02-4.86862666E-05 3 +-6.58423604E-09 1.05030113E-11 1.92130216E+04 3.61181216E+01 4 + +! Thermo library: DFT_QCI_thermo +NC3H7(24) C 3H 7 G 100.000 5000.000 984.47 1 + 6.16551720E+00 1.84493164E-02-6.79021113E-06 1.23047232E-09-8.63849946E-14 2 + 9.09502531E+03-6.67653316E+00 3.02813337E+00 1.47025993E-02 2.40500275E-05 3 +-3.66725789E-08 1.38605931E-11 1.05120556E+04 1.24699506E+01 4 + +! Thermo library: 2BF_thermo +C5H5O(25) C 5H 5O 1 G 10.000 3000.000 563.02 1 + 7.20469000E-01 4.39790000E-02-2.87874000E-05 8.94419000E-09-1.05631000E-12 2 + 5.90439000E+03 2.01931000E+01 4.15370000E+00-1.47656000E-02 2.19245000E-04 3 +-3.93122000E-07 2.25597000E-10 6.06227000E+03 1.04373000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O(26) C 8H 12O 1 G 10.000 3000.000 401.31 1 +-1.47343000E+00 8.37098000E-02-5.05432000E-05 1.46935000E-08-1.65032000E-12 2 + 2.36058000E+03 3.74104000E+01 3.25224000E+00 7.94415000E-02-1.94696000E-04 3 + 5.20140000E-07-4.82219000E-10 1.63637000E+03 1.46291000E+01 4 + +! Thermo library: 2BF_thermo +NC3H7O2(27) C 3H 7O 2 G 10.000 3000.000 401.32 1 + 1.24700000E+00 4.02143000E-02-2.33129000E-05 6.51511000E-09-7.05963000E-13 2 +-7.69649000E+03 2.46131000E+01 3.47381000E+00 5.78817000E-02-2.38343000E-04 3 + 6.11233000E-07-5.31602000E-10-8.19622000E+03 1.19037000E+01 4 + +! Thermo library: 2BF_thermo +C5H5O3(28) C 5H 5O 3 G 10.000 3000.000 974.50 1 + 7.38045000E+00 3.66825000E-02-2.02970000E-05 5.34622000E-09-5.44941000E-13 2 +-5.05044000E+03-8.56773000E+00 3.95233000E+00 2.66522000E-02 3.22401000E-05 3 +-5.59740000E-08 2.16969000E-11-3.23789000E+03 1.37542000E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +R1_44(29) C 1H 3 G 100.000 5000.000 697.62 1 + 3.09511278E+00 5.55429681E-03-1.88158726E-06 3.13334675E-10-2.05194880E-14 2 + 1.65426189E+04 4.20297391E+00 3.96043195E+00 5.92928228E-04 8.78579669E-06 3 +-9.88036521E-09 3.63237415E-12 1.64218817E+04 3.39862211E-01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +C2H4(30) C 2H 4 G 100.000 5000.000 979.34 1 + 3.55651733E+00 1.10628981E-02-4.17027865E-06 7.85607582E-10-5.70078126E-14 2 + 4.32050194E+03 2.17769407E+00 3.97473969E+00-4.75872855E-03 4.16794056E-05 3 +-4.51406211E-08 1.54230735E-11 4.91540645E+03 3.62422416E+00 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) +C5H5O3(31) C 5H 5O 3 G 100.000 5000.000 937.73 1 + 2.11756700E+01 8.81736399E-03-9.52362977E-07 1.48630408E-10-1.88249065E-14 2 +-9.30765000E+03-8.58542975E+01 1.20568531E+00 4.02882832E-02 3.46268034E-05 3 +-8.62296792E-08 3.92947233E-11-3.20074229E+03 2.17975903E+01 4 + +! Thermo library: DFT_QCI_thermo +C3H6OOH1-3(32) C 3H 7O 2 G 100.000 5000.000 1415.64 1 + 1.08293597E+01 2.00751659E-02-7.92782117E-06 1.41611468E-09-9.53843899E-14 2 +-1.41505516E+03-2.45834464E+01 1.73075086E+00 4.57840786E-02-3.51688619E-05 3 + 1.42447708E-08-2.36091480E-12 1.16100655E+03 2.24745594E+01 4 + +! Thermo library: DFT_QCI_thermo +C3H6(33) C 3H 6 G 100.000 5000.000 983.76 1 + 5.36765118E+00 1.70741321E-02-6.35097810E-06 1.16617206E-09-8.27600983E-14 2 +-4.87179929E+02-4.54523482E+00 3.31909503E+00 8.17990024E-03 3.34724870E-05 3 +-4.36178753E-08 1.58206875E-11 7.49326441E+02 9.54034329E+00 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- +! CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C8H12O(34) C 8H 12O 1 G 100.000 5000.000 1422.52 1 + 1.42540093E+01 4.71711088E-02-1.94471330E-05 3.49863507E-09-2.34333238E-13 2 + 2.66343354E+04-3.47677453E+01 2.35480234E-01 7.31979676E-02-3.27701373E-05 3 + 3.12442554E-09 9.94522140E-13 3.19776378E+04 4.25666950E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +C2H5(35) C 2H 5 G 100.000 5000.000 1006.87 1 + 3.53785940E+00 1.37310801E-02-5.29559840E-06 9.71471553E-10-6.80280131E-14 2 + 1.26351582E+04 5.15538265E+00 3.68745369E+00 3.06903643E-03 2.55868181E-05 3 +-2.94070149E-08 9.94048817E-12 1.31153653E+04 6.96689045E+00 4 + +! Thermo library: 2BF_thermo +C6H7O(36) C 6H 7O 1 G 10.000 3000.000 501.09 1 + 2.46218000E-01 5.62825000E-02-3.60518000E-05 1.10582000E-08-1.29971000E-12 2 + 1.13139000E+04 2.56513000E+01 3.89588000E+00 6.51104000E-03 1.74717000E-04 3 +-3.51549000E-07 2.20617000E-10 1.12072000E+04 1.31510000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) +C6H7O(37) C 6H 7O 1 G 100.000 5000.000 935.53 1 + 2.20971193E+01 1.09219979E-02-1.30279385E-06 1.94418737E-10-2.25877153E-14 2 + 3.71178847E+03-9.97120007E+01 1.11108195E+00 3.95267758E-02 5.08382097E-05 3 +-1.06801183E-07 4.72328021E-11 1.03132370E+04 1.44307994E+01 4 + +! Thermo library: 2BF_thermo +C8H10O(38) C 8H 10O 1 G 10.000 3000.000 823.87 1 + 3.76531000E+00 6.49061000E-02-3.74113000E-05 1.03544000E-08-1.10998000E-12 2 +-8.17874000E+03 7.51349000E+00 3.64421000E+00 4.01415000E-02 5.38354000E-05 3 +-1.00832000E-07 4.39628000E-11-7.29836000E+03 1.32961000E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib +C6H7O(39) C 6H 7O 1 G 10.000 3000.000 513.84 1 +-4.08214000E-01 5.73908000E-02-3.68650000E-05 1.13385000E-08-1.33620000E-12 2 + 1.97025000E+03 2.78382000E+01 3.90854000E+00 5.60096000E-03 1.67409000E-04 3 +-3.22572000E-07 1.94635000E-10 1.76671000E+03 1.22228000E+01 4 + +! Thermo library: 2BF_thermo +C7H9O(40) C 7H 9O 1 G 10.000 3000.000 1114.65 1 + 9.48871000E+00 4.29339000E-02-2.11549000E-05 5.01505000E-09-4.64416000E-13 2 + 4.72265000E+03-1.99420000E+01 3.90880000E+00 3.73470000E-02 2.08282000E-05 3 +-4.07077000E-08 1.44137000E-11 7.55759000E+03 1.47203000E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CH3O2(41) C 1H 3O 2 G 100.000 5000.000 1031.34 1 + 4.35018287E+00 1.07183946E-02-4.26218909E-06 7.89587320E-10-5.53853739E-14 2 +-3.09793052E+02 4.08950777E+00 3.58601711E+00 6.15338541E-03 1.33272805E-05 3 +-1.76586019E-08 6.13229730E-12 2.48233194E+02 9.74092955E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- +! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) +C5H5O3(42) C 5H 5O 3 G 100.000 5000.000 949.62 1 + 1.76912513E+01 1.38279660E-02-3.63670843E-06 6.88067195E-10-5.71247105E-14 2 +-2.60350115E+02-6.25609573E+01 1.71161190E+00 2.99925757E-02 5.16181200E-05 3 +-9.48192299E-08 4.00178857E-11 5.08062450E+03 2.58475654E+01 4 + +! Thermo library: DFT_QCI_thermo +IC3H7(43) C 3H 7 G 100.000 5000.000 1029.98 1 + 4.36582811E+00 2.14399422E-02-8.48558174E-06 1.56801566E-09-1.09812925E-13 2 + 8.03956499E+03 2.70055246E+00 3.23518579E+00 1.11016010E-02 2.80213867E-05 3 +-3.59458757E-08 1.23657295E-11 9.05375554E+03 1.19813575E+01 4 + +! Thermo library: DFT_QCI_thermo +PC4H9(44) C 4H 9 G 100.000 5000.000 1050.57 1 + 7.59590694E+00 2.60842163E-02-1.01718546E-05 1.85188970E-09-1.28169377E-13 2 + 5.71637206E+03-1.26365678E+01 2.25388213E+00 3.16763377E-02 2.89995493E-06 3 +-1.98048963E-08 8.20503682E-12 7.65264289E+03 1.72724543E+01 4 + +! Thermo library: CurranPentane +P3-2(45) C 4H 4O 1 G 200.000 6000.000 1000.00 1 + 9.38935000E+00 1.40291000E-02-5.07755000E-06 8.24137000E-10-4.95320000E-14 2 +-8.68242000E+03-2.79163000E+01 8.47469000E-01 1.31774000E-02 5.99736000E-05 3 +-9.71563000E-08 4.22734000E-11-5.36785000E+03 2.14945000E+01 4 + +! Thermo library: 2FFOH_thermo +C5H5O(46) C 5H 5O 1 G 10.000 3000.000 522.26 1 + 2.30810000E+00 4.13833000E-02-2.66096000E-05 8.10720000E-09-9.43177000E-13 2 + 1.92805000E+04 1.51556000E+01 3.82430000E+00 1.42624000E-02 9.58273000E-05 3 +-2.05043000E-07 1.28307000E-10 1.93336000E+04 1.08506000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O(47) C 8H 12O 1 G 10.000 3000.000 1001.05 1 + 5.41629000E+00 6.57004000E-02-3.45140000E-05 8.74964000E-09-8.66364000E-13 2 +-2.10972000E+04-2.49291000E+00 3.89239000E+00 3.75689000E-02 5.89164000E-05 3 +-8.76211000E-08 3.17294000E-11-1.90775000E+04 1.34248000E+01 4 + +! Thermo library: 2FFOH_thermo +C5H5O(48) C 5H 5O 1 G 10.000 3000.000 657.78 1 + 3.56331000E+00 3.73359000E-02-2.33171000E-05 6.90800000E-09-7.83573000E-13 2 + 2.11909000E+04 1.15892000E+01 3.78789000E+00 2.00424000E-02 5.24410000E-05 3 +-1.06687000E-07 5.63814000E-11 2.15060000E+04 1.32190000E+01 4 + +! Thermo library: DFT_QCI_thermo +IC3H7O2(49) C 3H 7O 2 G 100.000 5000.000 1582.75 1 + 9.88460391E+00 2.13977555E-02-8.45982365E-06 1.49806067E-09-9.97237175E-14 2 +-1.19409304E+04-2.35490353E+01 1.95850853E+00 4.14289169E-02-2.74436710E-05 3 + 9.49419018E-09-1.36273338E-12-9.43192011E+03 1.83291848E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) +C8H11O(50) C 8H 11O 1 G 100.000 5000.000 949.45 1 + 2.54920818E+01 2.48143305E-02-7.09773834E-06 1.27083618E-09-9.73404916E-14 2 +-4.28618456E+03-1.15596898E+02-2.87809170E-01 6.80040110E-02 2.80231925E-05 3 +-9.59612594E-08 4.46137006E-11 3.55782635E+03 2.29671953E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) +C8H11O(51) C 8H 11O 1 G 100.000 5000.000 1004.90 1 + 1.54920813E+01 3.82489831E-02-1.47599330E-05 2.74850806E-09-1.95936172E-13 2 +-2.56638529E+02-4.85527905E+01 5.58351028E-01 5.89946994E-02 1.20375530E-05 3 +-5.33514543E-08 2.32945498E-11 4.69863167E+03 3.32886701E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) +C6H7O3(52) C 6H 7O 3 G 100.000 5000.000 1061.49 1 + 1.57023967E+01 2.87103287E-02-1.22670358E-05 2.37905945E-09-1.71786097E-13 2 +-1.19151819E+04-4.88988708E+01 7.92017403E-01 5.74202586E-02-1.40099091E-05 3 +-2.09116840E-08 1.10567705E-11-7.20175006E+03 3.12164130E+01 4 + +! Thermo library: 2BF_thermo +C8H13O(53) C 8H 13O 1 G 10.000 3000.000 440.29 1 + 2.69908000E+00 7.60030000E-02-4.42056000E-05 1.24843000E-08-1.37151000E-12 2 + 2.77466000E+03 2.07040000E+01 2.82771000E+00 1.17338000E-01-3.29830000E-04 3 + 6.64213000E-07-4.95918000E-10 2.35135000E+03 1.55104000E+01 4 + +! Thermo library: BurkeH2O2 +H2O2(54) H 2O 2 G 100.000 5000.000 923.28 1 + 4.95153547E+00 3.54226732E-03-1.01038904E-06 1.61937599E-10-1.10205884E-14 2 +-1.81228012E+04-1.52921730E+00 3.72866433E+00 4.13384648E-03 5.67470353E-06 3 +-1.01861897E-08 4.28594840E-12-1.76963957E+04 5.35913619E+00 4 + +! Thermo library: 2BF_thermo +C8H13O2(55) C 8H 13O 2 G 10.000 3000.000 1158.57 1 + 1.26582000E+01 5.91093000E-02-2.98519000E-05 7.32329000E-09-7.05537000E-13 2 +-3.83156000E+04-3.54936000E+01 3.25869000E+00 7.54390000E-02-3.01202000E-05 3 +-4.53347000E-09 4.44475000E-12-3.50556000E+04 1.59068000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O2(56) C 8H 12O 2 G 10.000 3000.000 1051.06 1 + 8.80494000E+00 6.42603000E-02-3.33163000E-05 8.35020000E-09-8.18702000E-13 2 +-4.44563000E+04-1.82260000E+01 3.63711000E+00 5.55207000E-02 1.96968000E-05 3 +-5.09892000E-08 1.94118000E-11-4.18009000E+04 1.44274000E+01 4 + +! Thermo library: CurranPentane +CdCCdCCJdO(57) C 5H 5O 1 G 200.000 5000.000 1399.00 1 + 1.53178000E+01 1.27353000E-02-4.35883000E-06 6.76913000E-10-3.92771000E-14 2 + 7.60583000E+03-5.43600000E+01-2.18492000E-01 5.92100000E-02-5.89241000E-05 3 + 2.97412000E-08-5.85245000E-12 1.20601000E+04 2.55969000E+01 4 + +! Thermo library: DFT_QCI_thermo +CHCHO(58) C 2H 2O 1 G 100.000 5000.000 969.35 1 + 7.73857770E+00 3.93436297E-03-1.33191249E-06 2.69037465E-10-2.15564636E-14 2 + 1.67208307E+04-1.46534127E+01 3.32152972E+00 9.95618464E-03 8.23604256E-06 3 +-1.93001870E-08 8.37532054E-12 1.81505831E+04 9.47653313E+00 4 + +! Thermo library: CH +C#CCCCC(59) C 6H 10 G 100.000 5000.000 1478.25 1 + 1.17814129E+01 3.08860023E-02-1.23035396E-05 2.19703565E-09-1.47487865E-13 2 + 9.07611045E+03-3.36763120E+01 1.09982062E+00 5.97893920E-02-4.16322406E-05 3 + 1.54238226E-08-2.38439090E-12 1.22341183E+04 2.20311758E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + +! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H12O2(60) C 8H 12O 2 G 100.000 5000.000 956.23 1 + 2.52845111E+01 2.88388075E-02-8.95650409E-06 1.63688471E-09-1.23515040E-13 2 +-4.78719457E+04-1.04880293E+02-4.11795810E-01 7.02428871E-02 2.97614771E-05 3 +-9.76316655E-08 4.47255074E-11-3.99362715E+04 3.37377661E+01 4 + +! Thermo library: DFT_QCI_thermo +CH2CO(61) C 2H 2O 1 G 100.000 5000.000 954.86 1 + 5.88243931E+00 5.80175442E-03-1.91267461E-06 3.35921095E-10-2.37401055E-14 2 +-8.11472342E+03-6.74192146E+00 3.48302322E+00 8.32983950E-03 5.93439418E-06 3 +-1.33942363E-08 5.73146242E-12-7.31353185E+03 6.51896559E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) +C8H12O2(62) C 8H 12O 2 G 100.000 5000.000 948.39 1 + 2.86705967E+01 2.53151976E-02-7.43392053E-06 1.25777489E-09-9.00104962E-14 2 +-2.71887541E+04-1.17270961E+02-1.71686862E+00 1.06237996E-01-6.07052981E-05 3 +-1.38180824E-08 1.77292374E-11-1.93003528E+04 3.89216729E+01 4 + +! Thermo library: primaryThermoLibrary +H2(63) H 2 G 100.000 5000.000 1959.09 1 + 2.78812665E+00 5.87691847E-04 1.58986586E-07-5.52691197E-11 4.34276123E-15 2 +-5.96121152E+02 1.12964916E-01 3.43536449E+00 2.12707098E-04-2.78617661E-07 3 + 3.40261375E-10-7.76017659E-14-1.03135986E+03-3.90841876E+00 4 + +! Thermo library: 2BF_thermo +C7H8O(64) C 7H 8O 1 G 10.000 3000.000 350.92 1 +-1.50772000E+00 6.64957000E-02-4.23677000E-05 1.28938000E-08-1.50218000E-12 2 +-7.91649000E+02 3.57968000E+01 3.93819000E+00 4.41581000E-03 2.23009000E-04 3 +-4.91293000E-07 3.57711000E-10-1.17384000E+03 1.52268000E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib +C6H6O(65) C 6H 6O 1 G 10.000 3000.000 544.58 1 +-1.50358000E+00 5.70902000E-02-3.81717000E-05 1.21239000E-08-1.46421000E-12 2 + 5.41161000E+02 3.17658000E+01 3.93169000E+00 3.99842000E-03 1.44338000E-04 3 +-2.55706000E-07 1.41873000E-10 1.44451000E+02 1.06399000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- +! Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) +C6H6O(66) C 6H 6O 1 G 100.000 5000.000 1405.19 1 + 1.18733327E+01 2.61443188E-02-1.11518670E-05 2.06281805E-09-1.41577862E-13 2 + 2.73771588E+04-3.08442170E+01 1.32440980E+00 5.61727808E-02-4.32063905E-05 3 + 1.72705009E-08-2.84720554E-12 3.03418068E+04 2.36366914E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C7H8O(67) C 7H 8O 1 G 100.000 5000.000 929.88 1 + 1.97153494E+01 1.93852760E-02-5.14985260E-06 8.07032106E-10-5.58877824E-14 2 + 1.32350475E+04-7.25037370E+01 3.06202624E-01 6.72865366E-02-2.50091596E-05 3 +-2.61154691E-08 1.82484429E-11 1.83833472E+04 2.79966354E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(68) C 7H 8O 1 G 100.000 5000.000 927.13 1 + 2.48315934E+01 9.13320140E-03 9.65938088E-07-2.76160940E-10 8.14923421E-15 2 +-6.77688471E+03-1.08551715E+02 1.15698885E+00 3.14898244E-02 9.38786555E-05 3 +-1.59905664E-07 6.80807504E-11 1.04204023E+03 2.23660543E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C7H8O(69) C 7H 8O 1 G 100.000 5000.000 938.35 1 + 2.52453760E+01 1.00503456E-02-9.48912673E-07 1.44683770E-10-2.01621263E-14 2 + 8.84031607E+03-1.07667539E+02 4.78383151E-01 5.25705360E-02 3.18800707E-05 3 +-9.47944144E-08 4.43541786E-11 1.62643922E+04 2.50351555E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(methyleneoxirane) +C8H12O2(70) C 8H 12O 2 G 100.000 5000.000 936.42 1 + 3.28431148E+01 1.63199757E-02-2.46758179E-06 3.64313205E-10-3.48174688E-14 2 +-3.45990759E+04-1.44404708E+02-1.31927913E+00 8.74572659E-02 3.38353519E-06 3 +-8.90917176E-08 4.66178812E-11-2.49218734E+04 3.56737650E+01 4 + +! Thermo library: primaryThermoLibrary +CO(71) C 1O 1 G 100.000 5000.000 1571.62 1 + 2.91303485E+00 1.64662385E-03-6.88638052E-07 1.21042316E-10-7.84056031E-15 2 +-1.41808678E+04 6.71064294E+00 3.56838092E+00-8.52134725E-04 2.48920193E-06 3 +-1.56333269E-09 3.13601889E-13-1.42842550E+04 3.57911825E+00 4 + +! Thermo library: DFT_QCI_thermo +C4H5-N(72) C 4H 5 G 100.000 5000.000 937.72 1 + 1.29704389E+01 6.69132397E-03-1.00073711E-06 1.67609542E-10-1.71443095E-14 2 + 3.82796987E+04-4.39473732E+01 2.64256537E+00 1.63335672E-02 3.86229728E-05 3 +-6.71383146E-08 2.83605805E-11 4.17296359E+04 1.32819832E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C4H5(73) C 4H 5 G 10.000 3000.000 571.43 1 + 1.80522000E+00 3.21821000E-02-2.09448000E-05 6.63747000E-09-8.08700000E-13 2 + 5.15607000E+04 1.52194000E+01 3.93948000E+00 3.49602000E-03 9.04391000E-05 3 +-1.65406000E-07 9.28770000E-11 5.15412000E+04 8.08093000E+00 4 + +! Thermo library: JetSurF2.0 +c-C4H5(74) C 4H 5 G 298.000 3000.000 1000.00 1 + 6.74672000E+00 1.72830000E-02-6.51686000E-06 9.89176000E-10-3.46049000E-14 2 + 3.28084000E+04-1.29129000E+01-2.63976000E+00 4.15492000E-02-2.19210000E-05 3 +-4.65590000E-09 6.13489000E-12 3.53738000E+04 3.57018000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) +C8H12O2(75) C 8H 12O 2 G 100.000 5000.000 923.76 1 + 3.70571243E+01 8.82082147E-03 2.02044419E-06-5.39025751E-10 2.80586166E-14 2 +-3.73781718E+04-1.69139467E+02-1.59062684E+00 8.95431273E-02 1.16099635E-05 3 +-1.08977404E-07 5.68492751E-11-2.65418418E+04 3.42543973E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + +! group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) +C4H5O2(76) C 4H 5O 2 G 100.000 5000.000 969.56 1 + 1.26848130E+01 1.50437644E-02-5.25929537E-06 1.01223476E-09-7.69917912E-14 2 + 1.99633125E+04-3.83936509E+01 2.26099251E+00 2.47794061E-02 3.11485394E-05 3 +-5.94121659E-08 2.46287722E-11 2.35483222E+04 1.96370244E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H5O2(77) C 2H 5O 2 G 100.000 5000.000 1009.29 1 + 7.15145375E+00 1.56282147E-02-6.04673667E-06 1.12072539E-09-7.93644919E-14 2 +-5.83974985E+03-9.07472578E+00 2.88895036E+00 1.85231843E-02 1.04545896E-05 3 +-2.35203950E-08 9.42795251E-12-4.26635662E+03 1.50608494E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +[CH]1C2CC12(78) C 4H 5 G 10.000 3000.000 640.72 1 +-2.88581000E-01 3.47828000E-02-2.17122000E-05 6.49390000E-09-7.43773000E-13 2 + 5.01502000E+04 2.43607000E+01 4.20573000E+00-1.63335000E-02 1.51940000E-04 3 +-2.30359000E-07 1.13589000E-10 5.00476000E+04 8.37246000E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) +C8H12O2(79) C 8H 12O 2 G 100.000 5000.000 1800.99 1 + 2.47191858E+01 3.94986869E-02-1.81377694E-05 3.40096783E-09-2.31433666E-13 2 +-2.22476856E+04-1.00842874E+02-7.01443926E-01 9.59574627E-02-6.51605035E-05 3 + 2.08070801E-08-2.64760068E-12-1.30911510E+04 3.67530612E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H2O(80) C 2H 2O 1 G 100.000 5000.000 945.06 1 + 6.90178035E+00 4.59360576E-03-1.36480517E-06 2.32155864E-10-1.65662593E-14 2 + 3.02283525E+04-1.08670382E+01 3.31418663E+00 1.19133585E-02-4.99567374E-07 3 +-9.18412686E-09 4.80382397E-12 3.12576705E+04 8.09649380E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(81) C 7H 8O 1 G 100.000 5000.000 1029.30 1 + 1.07043722E+01 3.46608277E-02-1.44040713E-05 2.77206133E-09-2.00093497E-13 2 +-5.23089995E+03-2.76127673E+01 1.81356392E+00 3.34506364E-02 3.94738825E-05 3 +-6.58778110E-08 2.46719935E-11-1.50625721E+03 2.47392498E+01 4 + +! Thermo library: 2FFOH_thermo + radical(C=CJC=C) +C5H5O3(82) C 5H 5O 3 G 100.000 5000.000 768.51 1 + 8.20494254E+00 3.41962929E-02-1.62251952E-05 3.14444349E-09-2.21353158E-13 2 + 1.84888609E+03-1.15459491E+01 9.78956286E-01 7.18039286E-02-8.96235281E-05 3 + 6.68113636E-08-2.09310028E-11 2.95961536E+03 2.14131684E+01 4 + +! Thermo library: primaryThermoLibrary +P1_44(83) C 1H 4 G 100.000 5000.000 1084.12 1 + 9.08269242E-01 1.14540800E-02-4.57173500E-06 8.29190911E-10-5.66314272E-14 2 +-9.71997598E+03 1.39930745E+01 4.20541463E+00-5.35556659E-03 2.51123028E-05 3 +-2.13762551E-08 5.97522768E-12-1.01619433E+04-9.21277081E-01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) +C8H12O2(84) C 8H 12O 2 G 100.000 5000.000 938.42 1 + 2.30264045E+01 3.03209626E-02-8.65157411E-06 1.43675693E-09-1.01976767E-13 2 +-4.75969438E+04-9.29715026E+01-4.41774753E-01 7.61019363E-02 4.88886236E-06 3 +-6.97886976E-08 3.52851436E-11-4.08035629E+04 3.14850133E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H12O2(85) C 8H 12O 2 G 100.000 5000.000 950.49 1 + 2.67368332E+01 2.59582228E-02-7.30189970E-06 1.32944307E-09-1.03866781E-13 2 +-4.85054494E+04-1.12544494E+02-3.48127162E-01 6.59866486E-02 4.62380917E-05 3 +-1.18082615E-07 5.28349860E-11-4.00159958E+04 3.43227954E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) +C6H8O(86) C 6H 8O 1 G 100.000 5000.000 1015.17 1 + 1.56085603E+01 2.42139432E-02-9.11820894E-06 1.65760535E-09-1.16092578E-13 2 + 7.23778972E+03-5.20220849E+01 6.79045101E-01 6.30300813E-02-3.69067922E-05 3 + 4.90807572E-10 4.95259796E-12 1.13000585E+04 2.53072664E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + +! group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) +C5H5O5(87) C 5H 5O 5 G 100.000 5000.000 893.15 1 + 8.82498247E+00 4.06107098E-02-2.02927993E-05 4.04929832E-09-2.91012731E-13 2 +-1.43086799E+04-5.68738091E+00 8.46424536E-01 7.63432780E-02-8.03044158E-05 3 + 4.88437167E-08-1.28294597E-11-1.28834840E+04 3.19028883E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) +! + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) +C6H8O(88) C 6H 8O 1 G 100.000 5000.000 935.67 1 + 2.00715272E+01 1.37551157E-02-2.74416464E-06 4.33634236E-10-3.57375649E-14 2 +-7.63479737E+02-8.14619054E+01 1.01649185E+00 4.63883382E-02 2.32161790E-05 3 +-7.38341098E-08 3.47089145E-11 4.93974845E+03 2.06222227E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- +! Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C6H8O(89) C 6H 8O 1 G 100.000 5000.000 929.97 1 + 2.38034476E+01 7.11261536E-03 1.58357704E-06-3.46259735E-10 1.04359173E-14 2 +-1.80213447E+04-1.05675714E+02 1.66475715E+00 1.87927688E-02 1.17494951E-04 3 +-1.80038065E-07 7.42843648E-11-1.02910843E+04 1.89465027E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(90) C 6H 8O 1 G 100.000 5000.000 953.26 1 + 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 +-5.96544207E+01-7.83677004E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 +-7.59591395E-08 3.42149440E-11 5.67718408E+03 2.12528640E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) +C5H4O4(91) C 5H 4O 4 G 100.000 5000.000 1451.40 1 + 1.27068024E+01 2.92559242E-02-1.55347910E-05 3.14767021E-09-2.26133105E-13 2 +-3.41815622E+04-3.41235752E+01 1.49478557E+00 6.01557782E-02-4.74693102E-05 3 + 1.78160390E-08-2.75272165E-12-3.09269366E+04 2.41447264E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) +C5H3O3(92) C 5H 3O 3 G 100.000 5000.000 1285.72 1 + 1.52626458E+01 1.60742644E-02-7.77652511E-06 1.54556476E-09-1.10727212E-13 2 +-3.36609786E+04-5.14828445E+01 1.34354436E+00 5.00249212E-02-3.64736785E-05 3 + 1.07675950E-08-8.03751709E-13-2.93086996E+04 2.21732539E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(93) C 6H 8O 1 G 10.000 3000.000 907.38 1 + 4.38916000E+00 4.75629000E-02-2.62339000E-05 6.99501000E-09-7.26920000E-13 2 + 3.78433000E+03 5.00897000E+00 3.68354000E+00 3.43724000E-02 2.25190000E-05 3 +-4.86233000E-08 2.00519000E-11 4.58345000E+03 1.20424000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) +C5H3O5(94) C 5H 3O 5 G 100.000 5000.000 927.43 1 + 3.28768752E+01-7.47363555E-03 7.33290692E-06-1.37367136E-09 7.96008098E-14 2 +-4.99862706E+04-1.45136948E+02 3.47692923E-01 4.70311653E-02 5.79367733E-05 3 +-1.37492412E-07 6.36587323E-11-4.02628683E+04 2.92388068E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(95) C 6H 8O 1 G 10.000 3000.000 408.41 1 +-2.04980000E+00 6.26945000E-02-3.94724000E-05 1.19508000E-08-1.39248000E-12 2 +-1.65116000E+04 3.57307000E+01 3.94571000E+00 3.53401000E-03 1.79427000E-04 3 +-3.48007000E-07 2.20564000E-10-1.69976000E+04 1.22197000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + +! group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) +C5H3O3(96) C 5H 3O 3 G 100.000 5000.000 946.75 1 + 1.97331547E+01 6.15895422E-03-6.97072395E-07 1.67351053E-10-2.20254229E-14 2 +-2.81141921E+04-7.63333455E+01 1.61064708E+00 3.26491772E-02 3.66737996E-05 3 +-8.20174716E-08 3.64329411E-11-2.24384255E+04 2.19581593E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) +C4H3O2(97) C 4H 3O 2 G 100.000 5000.000 942.81 1 + 1.38396235E+01 6.74274289E-03-1.13808720E-06 2.16038393E-10-2.18942822E-14 2 +-1.85553437E+04-4.66886968E+01 2.54529099E+00 1.72296973E-02 4.17289295E-05 3 +-7.22045883E-08 3.03472941E-11-1.47620586E+04 1.59573551E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) +C4H3O4(98) C 4H 3O 4 G 100.000 5000.000 955.23 1 + 1.91418705E+01 7.68909910E-03-1.76057843E-06 4.02976406E-10-3.97196595E-14 2 +-3.03856122E+04-7.24230806E+01 1.69730441E+00 3.05823529E-02 4.10493227E-05 3 +-8.44416667E-08 3.65514143E-11-2.47646495E+04 2.29153300E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) +C8H12O2(99) C 8H 12O 2 G 100.000 5000.000 1072.35 1 + 1.89833067E+01 4.07749767E-02-1.63585634E-05 2.95932792E-09-2.01982425E-13 2 +-1.36795821E+04-5.99312162E+01-1.38790055E+00 1.16762242E-01-1.22649475E-04 3 + 6.90391594E-08-1.56073828E-11-9.31057542E+03 3.97710343E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO) +C8H12O2(100) C 8H 12O 2 G 100.000 5000.000 954.46 1 + 2.51326812E+01 2.90131565E-02-9.27897861E-06 1.56167747E-09-1.06751411E-13 2 +-1.33416138E+04-9.35341292E+01-1.57708237E+00 1.08742972E-01-8.39643209E-05 3 + 1.83735854E-08 4.74999130E-12-6.77593134E+03 4.17651200E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +! + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) +C4H3O4(101) C 4H 3O 4 G 100.000 5000.000 2564.13 1 + 3.38742210E+01 7.38478087E-04-3.44434512E-06 7.43500536E-10-4.83251292E-14 2 +-4.52563137E+04-1.72124637E+02 2.82252821E+00 4.27797269E-02-2.42949165E-05 3 + 5.19134580E-09-3.87095128E-13-2.72286417E+04 1.10225915E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) +C8H12O2(102) C 8H 12O 2 G 100.000 5000.000 1047.58 1 + 1.63427876E+01 4.46310784E-02-1.83796980E-05 3.49073530E-09-2.49064218E-13 2 +-4.58251219E+04-5.32493480E+01 1.09507271E-01 6.82493325E-02 2.73706676E-06 3 +-4.49079181E-08 1.96441877E-11-4.03188334E+04 3.58691586E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) +C8H13O2(103) C 8H 13O 2 G 100.000 5000.000 935.01 1 + 2.91900314E+01 2.50289016E-02-6.51399033E-06 1.02935604E-09-7.26387571E-14 2 +-4.36032497E+04-1.19804842E+02-1.77093014E+00 1.06788131E-01-5.63522446E-05 3 +-2.14212037E-08 2.14342110E-11-3.55976177E+04 3.93328761E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) +C8H12O2(104) C 8H 12O 2 G 100.000 5000.000 705.19 1 + 4.41640582E+00 7.06030232E-02-3.56559772E-05 7.09730415E-09-5.06954727E-13 2 +-3.91507646E+04 1.61244257E+01-4.00606036E-01 1.06884433E-01-1.31884737E-04 3 + 1.16083546E-07-4.55305334E-11-3.86941235E+04 3.61018964E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Cyclopentene) +C7H8O(105) C 7H 8O 1 G 100.000 5000.000 987.03 1 + 1.48262335E+01 2.78293406E-02-1.05424328E-05 2.00911026E-09-1.47566301E-13 2 +-3.66920579E+03-5.03827026E+01 1.37747739E+00 4.03807467E-02 3.41358772E-05 3 +-7.12283173E-08 2.93089961E-11 1.02912197E+03 2.46757878E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(106) C 8H 10O 1 G 10.000 3000.000 978.89 1 + 5.99719000E+00 5.92058000E-02-3.17889000E-05 8.22197000E-09-8.28918000E-13 2 +-7.67262000E+03-4.33782000E+00 3.81184000E+00 3.89082000E-02 4.41010000E-05 3 +-7.39641000E-08 2.79506000E-11-5.84445000E+03 1.33112000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H10O(107) C 8H 10O 1 G 100.000 5000.000 936.11 1 + 2.49372008E+01 1.87675218E-02-3.51856027E-06 5.70200294E-10-4.98529572E-14 2 +-1.11717098E+04-1.07530915E+02 4.92993957E-01 4.72855228E-02 7.24554312E-05 3 +-1.40184804E-07 6.06809699E-11-3.26820708E+03 2.65546944E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CHO(108) C 1H 1O 1 G 100.000 5000.000 1112.10 1 + 3.05135561E+00 4.11707457E-03-1.75587004E-06 3.29304141E-10-2.29175108E-14 2 + 3.93008200E+03 7.67467836E+00 4.05936505E+00-1.73847559E-03 9.14984703E-06 3 +-8.01135949E-09 2.25739000E-12 3.84377613E+03 3.32449351E+00 4 + +! Thermo library: DFT_QCI_thermo +CH2CHCHO(109) C 3H 4O 1 G 100.000 5000.000 1025.08 1 + 7.26657113E+00 1.39912594E-02-5.65427980E-06 1.07053308E-09-7.65806678E-14 2 +-1.10866549E+04-1.37042087E+01 2.94493878E+00 1.75279708E-02 8.67185298E-06 3 +-2.09295145E-08 8.38205841E-12-9.50047058E+03 1.06674828E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) +C8H10O(110) C 8H 10O 1 G 100.000 5000.000 1123.38 1 + 1.27654695E+01 4.14758593E-02-1.81311321E-05 3.48265293E-09-2.47149081E-13 2 +-1.01162783E+04-3.57585512E+01 8.87799521E-01 5.55808875E-02 6.72783165E-07 3 +-3.00125408E-08 1.21777008E-11-5.66904289E+03 3.08425459E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H10O(111) C 8H 10O 1 G 100.000 5000.000 931.11 1 + 2.96742612E+01 1.10764135E-02 5.87721134E-07-1.86173319E-10-1.32858314E-15 2 +-1.35328135E+04-1.34173247E+02 3.69197346E-01 4.32747489E-02 9.96561513E-05 3 +-1.79188836E-07 7.70766957E-11-4.01403431E+03 2.69251011E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) +C5H5O3(112) C 5H 5O 3 G 100.000 5000.000 937.89 1 + 2.14893936E+01 1.01086352E-02-1.69673273E-06 2.68628116E-10-2.50847069E-14 2 +-3.49976209E+03-8.67887619E+01 8.40782107E-01 5.06886967E-02 9.34544494E-06 3 +-6.15622548E-08 3.08455656E-11 2.46189003E+03 2.26384837E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) +C6H8O(113) C 6H 8O 1 G 100.000 5000.000 944.66 1 + 1.59312573E+01 2.00851031E-02-5.50073352E-06 9.83107088E-10-7.64034874E-14 2 +-9.59180572E+03-5.98786541E+01 1.92537304E+00 2.36063532E-02 7.74867051E-05 3 +-1.20095099E-07 4.85100498E-11-4.45661354E+03 2.00685393E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(cyclopropanone) +C8H12O2(114) C 8H 12O 2 G 100.000 5000.000 952.25 1 + 2.52024231E+01 2.96682661E-02-9.33487501E-06 1.59583468E-09-1.11896165E-13 2 +-3.21119249E+04-1.01166760E+02-1.28286592E+00 9.84787825E-02-5.08697539E-05 3 +-1.61315744E-08 1.68303477E-11-2.51434692E+04 3.54176959E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CH2O(115) C 1H 2O 1 G 100.000 5000.000 1070.44 1 + 2.21173406E+00 7.94264082E-03-3.34192150E-06 6.28469298E-10-4.40429721E-14 2 +-1.42974498E+04 1.13048439E+01 4.12927626E+00-4.08399272E-03 2.03228647E-05 3 +-1.83523380E-08 5.37972022E-12-1.44294639E+04 3.22419098E+00 4 + +! Thermo library: 2BF_thermo +C8H13O2(116) C 8H 13O 2 G 10.000 3000.000 172.69 1 + 1.94883000E+00 8.82890000E-02-5.69798000E-05 1.77579000E-08-2.12429000E-12 2 +-3.51130000E+04 1.84347000E+01 3.77815000E+00 2.56921000E-02 6.62404000E-04 3 +-3.43751000E-06 5.98160000E-09-3.51461000E+04 1.36953000E+01 4 + +! Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ) +C6H8(117) C 6H 8 G 100.000 5000.000 964.82 1 + 1.28342492E+01 2.35604551E-02-7.94561142E-06 1.45847804E-09-1.06798248E-13 2 + 2.72368311E+04-3.92222668E+01 1.91428643E+00 3.03814034E-02 4.12306673E-05 3 +-7.38283460E-08 3.01046067E-11 3.11336680E+04 2.23438490E+01 4 + +! Thermo library: JetSurF2.0 +cC6H8-13(118) C 6H 8 G 298.000 5000.000 1374.00 1 + 1.80508000E+01 1.97853000E-02-7.09477000E-06 1.13690000E-09-6.74331000E-14 2 + 5.44318000E+02-8.38058000E+01-9.28596000E+00 7.90151000E-02-5.35608000E-05 3 + 1.65155000E-08-1.81087000E-12 1.03775000E+04 6.44512000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + Estimated bicyclic component: +! polycyclic(s2_4_5_ane) - ring(Tetrahydrofuran) - ring(Cyclobutane) + ring(2,3-Dihydrofuran) + ring(Cyclobutene) +C8H10O(119) C 8H 10O 1 G 100.000 5000.000 1143.86 1 + 1.41150967E+01 4.03664379E-02-1.81523062E-05 3.53056514E-09-2.51918923E-13 2 + 4.94762785E+03-5.11649063E+01 7.30865472E-01 5.86676694E-02-4.77466286E-06 3 +-2.60504446E-08 1.09744017E-11 9.87421130E+03 2.33559243E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) +C6H8(120) C 6H 8 G 100.000 5000.000 982.46 1 + 1.14504698E+01 2.51393872E-02-9.35041629E-06 1.75509978E-09-1.27608191E-13 2 + 2.25583988E+04-3.57768136E+01 2.05480921E+00 2.86397006E-02 3.83663674E-05 3 +-6.66297956E-08 2.64360477E-11 2.60818017E+04 1.79214575E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cyclopentane) +C8H10O(121) C 8H 10O 1 G 100.000 5000.000 943.92 1 + 2.20021623E+01 2.31081359E-02-5.92386574E-06 1.05613552E-09-8.43092562E-14 2 +-5.71668870E+03-8.78233102E+01 8.84919116E-01 3.96748312E-02 8.36301146E-05 3 +-1.44037496E-07 6.00209217E-11 1.51845086E+03 3.00442003E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsHH) + group(Cds-CdsHH) +C6H8(122) C 6H 8 G 100.000 5000.000 941.21 1 + 1.69617903E+01 1.57224789E-02-4.10136391E-06 6.95779347E-10-5.26557420E-14 2 + 1.29062400E+04-6.44087581E+01 1.38433560E+00 4.14404627E-02 1.94312828E-05 3 +-6.16723579E-08 2.86519359E-11 1.76317437E+04 1.93255527E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C7H8O(123) C 7H 8O 1 G 10.000 3000.000 406.52 1 +-9.40128000E-01 6.56655000E-02-4.13773000E-05 1.24912000E-08-1.44852000E-12 2 +-3.96723000E+03 3.02579000E+01 3.91245000E+00 6.10783000E-03 2.21960000E-04 3 +-4.90830000E-07 3.52032000E-10-4.26417000E+03 1.24152000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds- +! Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) +C7H8O(124) C 7H 8O 1 G 100.000 5000.000 924.79 1 + 2.20368702E+01 1.61704085E-02-3.58494740E-06 5.11356961E-10-3.58528046E-14 2 + 2.34478637E+04-8.58989985E+01 1.97764035E-02 7.25171680E-02-3.19097891E-05 3 +-2.45349812E-08 1.90256117E-11 2.91828560E+04 2.75891505E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H6O(125) C 6H 6O 1 G 10.000 3000.000 543.76 1 +-9.43054000E-01 5.54485000E-02-3.65534000E-05 1.14876000E-08-1.37740000E-12 2 +-3.28963000E+03 2.91546000E+01 3.92468000E+00 4.43281000E-03 1.46128000E-04 3 +-2.63917000E-07 1.48889000E-10-3.59418000E+03 1.07036000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO) +C4H3O2(126) C 4H 3O 2 G 100.000 5000.000 952.28 1 + 1.34350832E+01 7.51484562E-03-1.93164945E-06 3.76651239E-10-3.22397539E-14 2 +-6.00711924E+03-4.19798315E+01 2.39592595E+00 2.28705502E-02 2.27323624E-05 3 +-5.10899502E-08 2.24576358E-11-2.49843088E+03 1.81213653E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + +! group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) +C5H5O3(127) C 5H 5O 3 G 100.000 5000.000 858.97 1 + 9.02302669E+00 3.15578142E-02-1.47527481E-05 2.74789442E-09-1.85524208E-13 2 + 4.50529622E+03-9.22307919E+00 3.81256786E-01 8.79040660E-02-1.41270522E-04 3 + 1.22767046E-07-4.14689342E-11 5.39580674E+03 2.76965623E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) +C4H4O2(128) C 4H 4O 2 G 100.000 5000.000 935.19 1 + 1.75546664E+01 3.42295273E-03 8.96167193E-07-1.70642292E-10 3.12290854E-15 2 +-3.62943372E+04-6.85997849E+01 2.18330074E+00 2.11463262E-02 4.94959735E-05 3 +-8.97264327E-08 3.86227305E-11-3.13193166E+04 1.57558536E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + +! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) +C6H6O(129) C 6H 6O 1 G 100.000 5000.000 1576.18 1 + 1.08098313E+01 2.62759978E-02-1.01004446E-05 1.74983502E-09-1.14829626E-13 2 + 1.99434607E+04-2.41877931E+01 1.49713546E+00 4.99095718E-02-3.25917494E-05 3 + 1.12628325E-08-1.62369809E-12 2.28791590E+04 2.49779011E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) +C7H8O(130) C 7H 8O 1 G 100.000 5000.000 1302.69 1 + 1.30193005E+01 3.45252827E-02-1.50927159E-05 2.82638597E-09-1.94988601E-13 2 + 3.09086285E+04-2.92269582E+01 9.99550368E-01 5.71955653E-02-2.48030180E-05 3 +-5.93967751E-10 2.07149725E-12 3.52482502E+04 3.65764366E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + +! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) +C6H6O(131) C 6H 6O 1 G 100.000 5000.000 1109.38 1 + 1.14251121E+01 2.44531307E-02-9.92181307E-06 1.83603502E-09-1.27834896E-13 2 + 1.79160291E+04-3.11478257E+01 1.51544649E+00 4.69655971E-02-2.24890740E-05 3 +-1.35168145E-09 3.01073491E-12 2.09281382E+04 2.13551796E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) +! + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclobutane) + ring(Cyclopentene) +C7H8O3(132) C 7H 8O 3 G 100.000 5000.000 955.16 1 + 2.72417892E+01 1.81410704E-02-4.63388725E-06 1.06498887E-09-1.01668696E-13 2 +-3.57563143E+04-1.20046916E+02 1.34346453E+00 1.41459914E-02 1.78236650E-04 3 +-2.49830370E-07 9.78280669E-11-2.56792751E+04 3.05616654E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsCs) + group(Cds-CdsHH) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H6O(133) C 6H 6O 1 G 100.000 5000.000 1032.77 1 + 1.13152301E+01 2.83774391E-02-1.27172849E-05 2.56205302E-09-1.90155193E-13 2 + 3.43424435E+04-2.50336407E+01 2.18850568E+00 2.40202250E-02 5.12795267E-05 3 +-7.59741515E-08 2.78318982E-11 3.83451555E+04 2.95435785E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentene) + radical(C=OCOJ) + radical(CCOJ) +C7H8O3(134) C 7H 8O 3 G 100.000 5000.000 1043.37 1 + 1.48061697E+01 3.80084665E-02-1.62489244E-05 3.16033329E-09-2.29004473E-13 2 +-1.49901053E+04-4.36637924E+01 8.74982988E-01 5.16707016E-02 2.12509927E-05 3 +-5.73114577E-08 2.30089253E-11-9.91961523E+03 3.45050548E+01 4 + +! Thermo library: BurkeH2O2 +CO2(135) C 1O 2 G 100.000 5000.000 988.19 1 + 4.55073003E+00 2.90725297E-03-1.14641375E-06 2.25793643E-10-1.69522862E-14 2 +-4.89860166E+04-1.45671816E+00 3.27789801E+00 2.75787862E-03 7.12767997E-06 3 +-1.07852054E-08 4.14216844E-12-4.84756030E+04 5.97857430E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-OdCsH) + ring(Cyclopentene) +C6H8O(136) C 6H 8O 1 G 100.000 5000.000 992.31 1 + 1.18023647E+01 2.85449047E-02-1.10676577E-05 2.11553110E-09-1.54732642E-13 2 +-1.46786972E+04-3.57812856E+01 1.97093684E+00 2.85881351E-02 4.87080758E-05 3 +-7.82470307E-08 3.02203114E-11-1.07784975E+04 2.13944742E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(137) C 6H 8O 1 G 10.000 3000.000 415.01 1 +-2.24759000E+00 6.32592000E-02-4.00525000E-05 1.21819000E-08-1.42391000E-12 2 +-1.37654000E+04 3.69293000E+01 3.94577000E+00 3.48377000E-03 1.76294000E-04 3 +-3.35829000E-07 2.08503000E-10-1.42788000E+04 1.25052000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C6H8O(138) C 6H 8O 1 G 100.000 5000.000 935.32 1 + 1.90616079E+01 1.48119332E-02-2.52747355E-06 4.11246522E-10-3.81827829E-14 2 +-1.56582595E+04-7.83133828E+01 1.78967116E+00 2.27900346E-02 9.03427196E-05 3 +-1.41098034E-07 5.79161312E-11-9.54530471E+03 1.92652601E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C6H8O(139) C 6H 8O 1 G 100.000 5000.000 964.35 1 + 1.40474483E+01 2.48896778E-02-8.54241536E-06 1.47056204E-09-1.00235861E-13 2 + 4.31101858E+03-4.28395933E+01 9.17054661E-01 5.88479234E-02-2.94686445E-05 3 +-6.11153658E-09 7.58125109E-12 7.79693542E+03 2.49738252E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(140) C 6H 8O 1 G 100.000 5000.000 953.26 1 + 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 +-5.96544207E+01-7.76745532E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 +-7.59591395E-08 3.42149440E-11 5.67718408E+03 2.19460112E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + +! group(CdJ2_singlet-Cds) +C6H10(141) C 6H 10 G 100.000 5000.000 1277.66 1 + 8.90571165E+00 3.66915291E-02-1.58640068E-05 2.96350369E-09-2.04891764E-13 2 + 3.35467132E+04-1.60438982E+01 1.34117453E+00 6.03739530E-02-4.36676183E-05 3 + 1.74710429E-08-3.04357911E-12 3.54796985E+04 2.23041770E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) +! + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(142) C 6H 8O 1 G 100.000 5000.000 928.77 1 + 2.48102708E+01 6.06123684E-03 1.36367682E-06-3.23101378E-10 1.28164285E-14 2 +-3.12531801E+03-1.08113763E+02 8.92818212E-01 4.23755523E-02 5.04270381E-05 3 +-1.12856791E-07 5.11155455E-11 4.19391610E+03 2.09922212E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(143) C 8H 10O 1 G 10.000 3000.000 958.58 1 + 5.60775000E+00 6.00434000E-02-3.25332000E-05 8.51279000E-09-8.68876000E-13 2 +-1.18282000E+04-3.00409000E+00 3.65213000E+00 4.44533000E-02 2.90278000E-05 3 +-6.01486000E-08 2.37792000E-11-1.03620000E+04 1.20397000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + +! group(Cds-CdsHH) + ring(cyclopropanone) +C6H8O(144) C 6H 8O 1 G 100.000 5000.000 995.47 1 + 1.31172456E+01 2.66401045E-02-9.83936076E-06 1.77623544E-09-1.24219798E-13 2 + 2.07099591E+03-4.10549994E+01 1.18951672E+00 5.14179397E-02-1.22916837E-05 3 +-1.99431447E-08 1.11973791E-11 5.59277342E+03 2.21965526E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(CsJ2_singlet-CsH) + ring(Furan) +C8H10O(145) C 8H 10O 1 G 100.000 5000.000 2551.18 1 + 3.28172540E+01 2.00750956E-02-9.06469507E-06 1.55350720E-09-9.51169117E-14 2 + 1.33418830E+04-1.45883907E+02 1.06996909E+00 6.77981412E-02-3.59166548E-05 3 + 8.25485576E-09-7.20888400E-13 3.02087776E+04 3.83212640E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P) +C8H10O(146) C 8H 10O 1 G 100.000 5000.000 1592.14 1 + 1.87302634E+01 3.66647823E-02-1.52554068E-05 2.75366561E-09-1.83772243E-13 2 + 1.34498086E+04-7.40152597E+01 1.46403401E-01 7.46283121E-02-4.28014265E-05 3 + 1.08457327E-08-9.13917856E-13 2.04733490E+04 2.77571379E+01 4 + +! Thermo library: primaryThermoLibrary +H2O(147) H 2O 1 G 100.000 5000.000 1130.25 1 + 2.84324402E+00 2.75109591E-03-7.81037318E-07 1.07244983E-10-5.79403178E-15 2 +-2.99586099E+04 5.91045648E+00 4.05763677E+00-7.87946473E-04 2.90880969E-06 3 +-1.47523008E-09 2.12859005E-13-3.02815867E+04-3.11367464E-01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C4H3O2(148) C 4H 3O 2 G 10.000 3000.000 574.73 1 + 1.43976000E+00 3.57760000E-02-2.39764000E-05 7.53490000E-09-8.94842000E-13 2 +-1.94297000E+04 1.76821000E+01 4.13469000E+00-1.27046000E-02 1.80134000E-04 3 +-3.19217000E-07 1.80384000E-10-1.92485000E+04 1.04441000E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H4O1-2(149) C 2H 4O 1 G 100.000 5000.000 947.64 1 + 6.87426249E+00 8.77574570E-03-2.41452883E-06 4.63700228E-10-3.81376999E-14 2 +-9.39470671E+03-1.43120175E+01 3.85627010E+00-8.52195982E-03 7.25104436E-05 3 +-8.56942553E-08 3.15155828E-11-7.47404224E+03 7.20170911E+00 4 + +! Thermo library: primaryThermoLibrary +O(152) O 1 G 100.000 5000.000 4879.80 1 + 4.28461071E+00-1.45494649E-03 4.44804306E-07-6.04359642E-11 3.07921551E-15 2 + 2.74791187E+04-6.32199355E+00 2.50000000E+00-3.01680531E-12 3.74582141E-15 3 +-1.50856878E-18 1.86626471E-22 2.92302441E+04 5.12616427E+00 4 + +! Thermo library: DFT_QCI_thermo +CH2CHO(193) C 2H 3O 1 G 100.000 5000.000 956.37 1 + 6.48044351E+00 7.73042681E-03-2.53955879E-06 4.69263847E-10-3.50507282E-14 2 +-4.73736868E+02-9.05372685E+00 3.51486709E+00 4.49290877E-03 2.70701043E-05 3 +-3.72717367E-08 1.43008535E-11 8.08796122E+02 8.86080936E+00 4 + +! Thermo library: DFT_QCI_thermo +O2CH2CHO(248) C 2H 3O 3 G 100.000 5000.000 1433.51 1 + 1.04205922E+01 1.01179971E-02-4.02817842E-06 7.26606750E-10-4.93431520E-14 2 +-1.37463963E+04-2.48153021E+01 2.29854123E+00 3.27817796E-02-2.77435723E-05 3 + 1.17558515E-08-1.97284441E-12-1.14178278E+04 1.72937216E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C3H3(258) C 3H 3 G 10.000 3000.000 537.53 1 + 3.91782000E+00 1.50707000E-02-9.19614000E-06 2.84527000E-09-3.46567000E-13 2 + 4.08571000E+04 4.04168000E+00 3.94764000E+00 3.19149000E-03 5.64828000E-05 3 +-1.18956000E-07 7.50654000E-11 4.10223000E+04 5.48290000E+00 4 + +! Thermo library: CurranPentane +CH3CHCHCHO(393) C 4H 6O 1 G 200.000 5000.000 1390.00 1 + 1.32324000E+01 1.41733000E-02-4.87794000E-06 7.60568000E-10-4.42614000E-14 2 +-2.02868000E+04-4.48217000E+01 7.26850000E-01 4.38069000E-02-3.21168000E-05 3 + 1.23414000E-08-1.96194000E-12-1.59649000E+04 2.22277000E+01 4 + +! Thermo library: CurranPentane +CdCCdCCJ(485) C 5H 7 G 200.000 5000.000 1386.00 1 + 1.47303000E+01 1.59031000E-02-5.57730000E-06 8.80605000E-10-5.16964000E-14 2 + 1.74051000E+04-5.42671000E+01-1.60087000E+00 5.38765000E-02-3.96302000E-05 3 + 1.49599000E-08-2.31995000E-12 2.31200000E+04 3.35493000E+01 4 + +! Thermo library: CurranPentane +C5H7(508) C 5H 7 G 200.000 5000.000 1377.00 1 + 1.36630000E+01 1.68061000E-02-5.98747000E-06 9.55341000E-10-5.64952000E-14 2 + 1.27239000E+04-5.46331000E+01-6.75118000E+00 6.06462000E-02-4.01260000E-05 3 + 1.22052000E-08-1.33460000E-12 2.01365000E+04 5.62695000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +! + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - +! ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(Cyclohexene) + ring(2,3-Dihydrofuran) + radical(CCsJOC(O)) +C8H11O(1536) C 8H 11O 1 G 100.000 5000.000 971.51 1 + 2.10566155E+01 2.71337930E-02-9.40581788E-06 1.82095943E-09-1.39273493E-13 2 +-3.00156802E+03-8.91896796E+01 5.78924541E-01 5.04286734E-02 4.88376630E-05 3 +-1.02795208E-07 4.34177467E-11 3.85683768E+03 2.38313889E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(1960) C 8H 10O 1 G 10.000 3000.000 818.33 1 + 2.51122000E+00 6.75740000E-02-3.88659000E-05 1.07391000E-08-1.14967000E-12 2 +-5.91288000E+03 1.31434000E+01 3.74370000E+00 3.32799000E-02 7.58135000E-05 3 +-1.24901000E-07 5.31850000E-11-5.16803000E+03 1.32280000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) +C6H7O3(2186) C 6H 7O 3 G 100.000 5000.000 1138.66 1 + 1.66867588E+01 2.89193574E-02-1.24106295E-05 2.36109617E-09-1.66845982E-13 2 +-6.40896879E+03-5.43400265E+01 3.75349169E-01 6.83640671E-02-4.08505473E-05 3 + 5.24030922E-09 2.22473023E-12-1.53681180E+03 3.15540321E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO) +C6H7O3(2187) C 6H 7O 3 G 100.000 5000.000 1322.28 1 + 1.61858304E+01 2.97206399E-02-1.35024292E-05 2.58205446E-09-1.80286892E-13 2 +-1.92166102E+03-4.95732964E+01 6.65352774E-01 6.32929535E-02-3.64106718E-05 3 + 6.48038446E-09 5.29311698E-13 3.35238206E+03 3.40622934E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) +C6H7O3(2188) C 6H 7O 3 G 100.000 5000.000 1138.66 1 + 1.66867588E+01 2.89193574E-02-1.24106295E-05 2.36109617E-09-1.66845982E-13 2 +-6.40896879E+03-5.43400265E+01 3.75349169E-01 6.83640671E-02-4.08505473E-05 3 + 5.24030922E-09 2.22473023E-12-1.53681180E+03 3.15540321E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H11O2(2768) C 8H 11O 2 G 10.000 3000.000 1004.25 1 + 7.50839000E+00 6.41397000E-02-3.41287000E-05 8.75152000E-09-8.75443000E-13 2 +-3.77805000E+04-1.08112000E+01 3.71895000E+00 4.88400000E-02 3.41209000E-05 3 +-6.66925000E-08 2.54081000E-11-3.54868000E+04 1.51174000E+01 4 + +! Thermo library: DFT_QCI_thermo + radical(CJC=O) + radical(CsCJ=O) +C2H2O(2806) C 2H 2O 1 G 100.000 5000.000 1030.78 1 + 6.10653683E+00 6.25988513E-03-2.43244492E-06 4.78589072E-10-3.54628287E-14 2 + 1.84223475E+04-4.88585712E+00 3.44946292E+00 8.89167991E-03 4.91254317E-06 3 +-1.14992969E-08 4.62250770E-12 1.93780737E+04 9.99240802E+00 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopropane) +C8H12O2(4987) C 8H 12O 2 G 100.000 5000.000 1637.56 1 + 1.97206108E+01 4.09451060E-02-1.72375462E-05 3.14621510E-09-2.12686996E-13 2 +-3.65121064E+04-7.05171343E+01-4.65847915E-01 9.02534256E-02-6.24035361E-05 3 + 2.15336161E-08-3.01980343E-12-2.99007578E+04 3.68270954E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds- +! CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cyclopropene) +C8H10O(5062) C 8H 10O 1 G 100.000 5000.000 1605.03 1 + 1.78621568E+01 3.35238945E-02-1.32372835E-05 2.34164832E-09-1.55678829E-13 2 + 1.54027161E+04-6.23248631E+01-2.27265772E-02 7.80950357E-02-5.48908952E-05 3 + 1.96425627E-08-2.85041788E-12 2.11439925E+04 3.24218367E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) +C8H10O(5064) C 8H 10O 1 G 100.000 5000.000 981.28 1 + 2.10896875E+01 2.75649077E-02-9.74247192E-06 1.75737894E-09-1.24756162E-13 2 + 2.74319520E+04-7.66138020E+01-4.05355976E-01 8.20105175E-02-4.22568430E-05 3 +-1.06061771E-08 1.18028322E-11 3.32476866E+04 3.48195630E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - +! ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(2,3-Dihydrofuran) +C8H10O(5303) C 8H 10O 1 G 100.000 5000.000 978.07 1 + 1.80094016E+01 2.88101545E-02-1.04505017E-05 2.01150499E-09-1.50904798E-13 2 +-1.20065981E+04-7.41097082E+01 9.80546731E-01 4.43722492E-02 4.86218849E-05 3 +-9.47848920E-08 3.90404707E-11-6.08875864E+03 2.08907911E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + +! group(Cd-(Cd)CddHH) + group(Cdd-CdsCds) +C6H8(5358) C 6H 8 G 100.000 5000.000 1000.18 1 + 1.27795428E+01 2.18216004E-02-8.15745747E-06 1.50756892E-09-1.07490996E-13 2 + 2.12295860E+04-5.06679013E+01 1.54377741E+00 4.38667516E-02-6.89087179E-06 3 +-2.22179968E-08 1.15421032E-11 2.46220531E+04 9.26369552E+00 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclobutane) +C6H8O2(6303) C 6H 8O 2 G 100.000 5000.000 1010.61 1 + 1.53396168E+01 2.88228770E-02-1.16670408E-05 2.25732795E-09-1.65163523E-13 2 + 8.13487225E+03-5.13527315E+01 1.11568261E+00 4.73154460E-02 1.69989815E-05 3 +-5.36692481E-08 2.28267116E-11 1.29404503E+04 2.69713684E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(6566) C 6H 8O 1 G 10.000 3000.000 387.50 1 +-1.71502000E+00 6.20502000E-02-3.89399000E-05 1.17537000E-08-1.36591000E-12 2 +-1.47519000E+04 3.41671000E+01 3.94605000E+00 3.61789000E-03 1.87232000E-04 3 +-3.77329000E-07 2.49636000E-10-1.51907000E+04 1.22222000E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsHH) +C7H12O(8465) C 7H 12O 1 G 100.000 5000.000 897.74 1 + 4.54503798E+00 5.92247861E-02-2.81031375E-05 5.50294693E-09-3.91936425E-13 2 +-2.45348786E+04 1.12380064E+01 9.38425916E-01 7.52946509E-02-5.49538792E-05 3 + 2.54426106E-08-5.94471862E-12-2.38873237E+04 2.82487342E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C4H3O2(8497) C 4H 3O 2 G 10.000 3000.000 569.72 1 + 3.58564000E+00 3.04106000E-02-1.92225000E-05 5.78211000E-09-6.65856000E-13 2 +-9.06880000E+03 1.03587000E+01 3.78208000E+00 1.87959000E-02 3.83066000E-05 3 +-9.30716000E-08 5.65505000E-11-8.92507000E+03 1.09793000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- +! CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) +C6H8O(9892) C 6H 8O 1 G 100.000 5000.000 1004.56 1 + 9.73499298E+00 3.17650935E-02-1.27844341E-05 2.46015635E-09-1.79202691E-13 2 +-1.73843129E+04-2.49006256E+01 2.28965494E+00 2.18899050E-02 6.09740829E-05 3 +-8.56524056E-08 3.14953651E-11-1.38943261E+04 2.09780896E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) +C8H13O2(11842) C 8H 13O 2 G 100.000 5000.000 1176.82 1 + 2.36036353E+01 3.78908837E-02-1.58897402E-05 2.98921144E-09-2.09646281E-13 2 +-3.75580622E+04-8.92460540E+01-1.43408067E+00 1.03808530E-01-7.54559384E-05 3 + 2.28803954E-08-1.49240480E-12-3.03365843E+04 4.12674243E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) +C7H13O(11849) C 7H 13O 1 G 100.000 5000.000 994.80 1 + 1.98970522E+01 3.39085105E-02-1.23807765E-05 2.23375665E-09-1.56718015E-13 2 +-2.50809379E+04-7.33400272E+01-4.93173050E-01 8.40774778E-02-4.00507807E-05 3 +-1.13748318E-08 1.13431371E-11-1.94496855E+04 3.28379258E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cyclohexane) + radical(Allyl_T) + radical(Isobutyl) +C8H10O(12326) C 8H 10O 1 G 100.000 5000.000 1089.00 1 + 1.06810287E+01 4.90463028E-02-2.14381386E-05 4.12323685E-09-2.93524503E-13 2 + 1.21634794E+04-3.25685917E+01 1.17904136E+00 4.68380892E-02 3.27193833E-05 3 +-6.03235043E-08 2.16852169E-11 1.64334695E+04 2.41862839E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(12677) C 6H 8O 1 G 100.000 5000.000 1023.01 1 + 9.57301685E+00 3.42084246E-02-1.36791586E-05 2.55460809E-09-1.80795407E-13 2 + 1.99017554E+04-1.28894103E+01 1.82665839E+00 3.57217901E-02 2.62934545E-05 3 +-5.09893179E-08 1.96231809E-11 2.29924149E+04 3.20178493E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(12678) C 6H 8O 1 G 100.000 5000.000 1017.61 1 + 9.92537900E+00 3.34764632E-02-1.32625777E-05 2.46981699E-09-1.74760426E-13 2 + 2.02409658E+04-1.44338446E+01 1.77897882E+00 3.67231938E-02 2.43668388E-05 3 +-4.99696377E-08 1.95347973E-11 2.33888146E+04 3.23304848E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(12833) C 6H 8O 1 G 100.000 5000.000 1015.49 1 + 9.89523230E+00 3.35610975E-02-1.32829658E-05 2.47506011E-09-1.75306511E-13 2 + 2.39469343E+04-1.37094792E+01 1.80215024E+00 3.59910089E-02 2.66267627E-05 3 +-5.22824779E-08 2.03355686E-11 2.71090277E+04 3.29355698E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs- +! CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(Cyclohexene) + ring(Furan) +C8H10O(17477) C 8H 10O 1 G 100.000 5000.000 1063.80 1 + 1.51540221E+01 3.77318232E-02-1.77537777E-05 3.63722662E-09-2.70674562E-13 2 +-1.59224748E+04-5.55371499E+01 1.26101131E+00 4.02459984E-02 4.88150329E-05 3 +-8.20194631E-08 3.01851328E-11-1.01529686E+04 2.55722397E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs- +! CsHHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(25dihydrofuran) +C8H10O(17552) C 8H 10O 1 G 100.000 5000.000 999.36 1 + 2.11517736E+01 2.71833282E-02-1.11856938E-05 2.30076488E-09-1.77425697E-13 2 +-1.34764003E+04-9.09236719E+01 6.15682815E-01 4.98415313E-02 4.41697737E-05 3 +-9.42404887E-08 3.88862480E-11-6.39865498E+03 2.30131799E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + +! radical(C=C(C)OJ) + radical(C=CC=CCJ) +C8H10O(17651) C 8H 10O 1 G 100.000 5000.000 956.76 1 + 1.83795243E+01 3.11553436E-02-1.02609283E-05 1.83174801E-09-1.32120963E-13 2 + 1.59964205E+03-7.04950727E+01 5.45246348E-01 5.56684638E-02 2.97722633E-05 3 +-8.07369526E-08 3.57290910E-11 7.30294438E+03 2.67276857E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic +! component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(2,3-Dihydrofuran) +C8H10O(17671) C 8H 10O 1 G 100.000 5000.000 998.30 1 + 1.66207679E+01 3.14129779E-02-1.21567223E-05 2.33705353E-09-1.71707823E-13 2 +-1.23035366E+04-6.51517515E+01 8.78940948E-01 5.00081804E-02 2.67361294E-05 3 +-6.82673377E-08 2.86864565E-11-6.94412977E+03 2.18675646E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=C(C)OJ) + +! radical(Allyl_T) +C8H10O(17723) C 8H 10O 1 G 100.000 5000.000 965.50 1 + 2.04909266E+01 3.08363353E-02-1.06379467E-05 2.03494747E-09-1.54783696E-13 2 + 1.77330347E+03-8.83679396E+01 7.85579558E-01 4.26546888E-02 7.94719199E-05 3 +-1.35082253E-07 5.47426960E-11 8.83268277E+03 2.28598795E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(25dihydrofuran) +C8H10O(17754) C 8H 10O 1 G 100.000 5000.000 1057.39 1 + 1.72209357E+01 3.45908122E-02-1.58276973E-05 3.21566119E-09-2.38865469E-13 2 +-7.75114369E+03-6.75840570E+01 7.84155955E-01 5.15400514E-02 2.42899772E-05 3 +-6.25305366E-08 2.48698236E-11-1.74662347E+03 2.45874509E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-(Cdd-O2d)CsH) + +! group(Cds-OdCsH) + missing(Cdd-CdO2d) + radical(ROOJ) +C4H3O4(17879) C 4H 3O 4 G 100.000 5000.000 863.77 1 + 8.41043762E+00 2.70639116E-02-1.31155946E-05 2.46271254E-09-1.66323174E-13 2 +-1.73890992E+04-4.74516835E+00 7.32546217E-01 8.05714222E-02-1.37210740E-04 3 + 1.22302171E-07-4.18154345E-11-1.67324197E+04 2.72951490E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) +! + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCJCO) +C4H3O4(17912) C 4H 3O 4 G 100.000 5000.000 952.12 1 + 1.95779773E+01 8.01353914E-03-1.41447778E-06 4.00196320E-10-4.63954055E-14 2 +-4.13186389E+04-7.28260357E+01 2.41051842E+00 5.68878011E-03 1.19536584E-04 3 +-1.66413993E-07 6.53183110E-11-3.46751036E+04 2.68754630E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(Tetrahydrofuran) +C8H10O(18188) C 8H 10O 1 G 100.000 5000.000 940.56 1 + 2.11430411E+01 2.24158558E-02-5.42077551E-06 9.37685560E-10-7.47838724E-14 2 +-1.31229487E+04-9.15287237E+01 1.02228975E+00 3.78353566E-02 8.18630921E-05 3 +-1.40225770E-07 5.85234402E-11-6.23509504E+03 2.08042566E+01 4 + +! Thermo library: CurranPentane + radical(C=COJ) +C3H3O2(18249) C 3H 3O 2 G 100.000 5000.000 1010.03 1 + 1.33791570E+01 8.80837519E-03-4.00901782E-06 8.78059607E-10-7.00094111E-14 2 +-2.00695655E+04-4.52585796E+01 2.26007795E+00 2.74329318E-02 6.06789124E-06 3 +-3.06806793E-08 1.39063178E-11-1.65273151E+04 1.49117841E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O) +C3H3O2(18262) C 3H 3O 2 G 100.000 5000.000 830.02 1 + 5.81580258E+00 1.74820449E-02-8.10685569E-06 1.52465810E-09-1.04312510E-13 2 +-1.38982682E+04 1.94071749E+00 2.34841304E+00 3.97440202E-02-5.83719544E-05 3 + 4.99561418E-08-1.71190657E-11-1.35139184E+04 1.68707906E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + +! group(Cds-OdCsH) + ring(Cyclopentene) +C6H8O(18483) C 6H 8O 1 G 100.000 5000.000 1013.19 1 + 1.08271317E+01 3.04723433E-02-1.22491082E-05 2.33557935E-09-1.68556581E-13 2 +-1.44368085E+04-3.06553070E+01 1.90573784E+00 3.22964382E-02 3.44935426E-05 3 +-6.09534915E-08 2.34750884E-11-1.09148068E+04 2.09615239E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(18509) C 6H 8O 1 G 100.000 5000.000 986.15 1 + 1.09312746E+01 3.15470684E-02-1.20307200E-05 2.26077939E-09-1.63521308E-13 2 + 2.32016811E+04-1.99482122E+01 2.01978886E+00 2.72546605E-02 5.60084363E-05 3 +-8.53181901E-08 3.25802970E-11 2.69256311E+04 3.28900155E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) +C6H8O2(19063) C 6H 8O 2 G 100.000 5000.000 1070.86 1 + 1.04987423E+01 3.54399598E-02-1.51670263E-05 2.82893596E-09-1.96089396E-13 2 + 1.67110189E+02-1.81572228E+01 8.18911133E-01 7.15967086E-02-6.58126859E-05 3 + 3.43581084E-08-7.55670573E-12 2.24028621E+03 2.92051952E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + +! group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=C(C)OJ) +C6H8O2(19183) C 6H 8O 2 G 100.000 5000.000 975.43 1 + 1.91114191E+01 2.12181605E-02-7.25297862E-06 1.27958634E-09-8.97604352E-14 2 +-2.71504730E+03-6.66998720E+01 9.68772754E-02 7.46700233E-02-5.17403647E-05 3 + 5.91146245E-09 5.32881304E-12 2.16101047E+03 3.05411603E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopropane) + radical(CCJ(C)CO) +C8H11O2(19522) C 8H 11O 2 G 100.000 5000.000 1758.77 1 + 2.13899121E+01 3.61302773E-02-1.50250337E-05 2.70398931E-09-1.80275072E-13 2 +-1.92113117E+04-7.99104772E+01-3.89774792E-01 8.56648654E-02-5.72721187E-05 3 + 1.87180851E-08-2.45662678E-12-1.15503253E+04 3.74607537E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + +! group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + radical(C=C(C=O)CJ) +C8H11O2(19636) C 8H 11O 2 G 100.000 5000.000 1384.32 1 + 2.41941851E+01 3.08845058E-02-1.17676070E-05 2.08206654E-09-1.40266794E-13 2 +-2.82524245E+04-9.37578512E+01-1.44739184E+00 1.04975527E-01-9.20495168E-05 3 + 4.07443315E-08-7.12240046E-12-2.11531516E+04 3.82869647E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane) +C2H2O3(19920) C 2H 2O 3 G 100.000 5000.000 945.78 1 + 1.60490306E+01 2.92499246E-04 1.63940830E-06-1.77582174E-10-4.77280263E-15 2 +-3.54254944E+04-6.30404698E+01 3.37366489E+00-1.19263593E-02 1.25419858E-04 3 +-1.61019962E-07 6.19636487E-11-3.00837738E+04 1.29686761E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + +! radical(CCOJ) +C2H2O3(20260) C 2H 2O 3 G 100.000 5000.000 2170.09 1 + 1.24020147E+01 8.68120599E-03-4.57405285E-06 8.28505807E-10-5.23784923E-14 2 +-1.98128573E+04-3.93882514E+01 3.56820006E+00 1.80632118E-02-6.28906596E-06 3 +-1.10000254E-10 2.24554322E-13-1.43539183E+04 1.38178251E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)(Cds- +! Cds)) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsHH) +C8H10O2(20303) C 8H 10O 2 G 100.000 5000.000 881.81 1 + 6.24220869E+00 6.14892693E-02-3.12788195E-05 6.30866362E-09-4.56537998E-13 2 +-2.60283624E+04 5.94465756E+00 5.12422566E-01 8.74802086E-02-7.54904777E-05 3 + 3.97334867E-08-9.93270480E-12-2.50178426E+04 3.28668972E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) +! + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) +C8H10O(20567) C 8H 10O 1 G 100.000 5000.000 995.35 1 + 1.74950988E+01 3.30754348E-02-1.28135624E-05 2.45227962E-09-1.79666012E-13 2 +-1.01318805E+04-6.27755669E+01 6.58405943E-01 5.38036356E-02 2.66771182E-05 3 +-7.13699743E-08 3.02604042E-11-4.45529875E+03 3.00520466E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds- +! CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - +! ring(Tetrahydrofuran) - ring(Oxetane) + ring(Furan) + ring(Cyclobutene) +C6H6O2(21154) C 6H 6O 2 G 100.000 5000.000 1201.09 1 + 1.97847934E+01 2.53328583E-02-1.77783653E-05 4.04065068E-09-3.09373664E-13 2 +-2.09196346E+04-8.48564816E+01 1.37791500E+00 4.16313085E-02 1.80683242E-05 3 +-4.70504994E-08 1.68178507E-11-1.32519086E+04 2.08316931E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds- +! Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(C=CCJ(O)C) +C6H6O2(21193) C 6H 6O 2 G 100.000 5000.000 934.33 1 + 1.91052546E+01 1.42634830E-02-2.88032086E-06 4.55157462E-10-3.74139408E-14 2 +-1.08931137E+04-7.38966335E+01 1.28916006E+00 3.96096663E-02 3.81883157E-05 3 +-8.71863459E-08 3.90226138E-11-5.34100520E+03 2.27411980E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Furan) +C6H6O2(21254) C 6H 6O 2 G 100.000 5000.000 962.25 1 + 1.93643811E+01 1.50017118E-02-4.72096509E-06 8.88352242E-10-6.85794622E-14 2 +-3.10317598E+04-7.54368307E+01 8.64876823E-01 5.28010396E-02-2.69109944E-06 3 +-4.27473919E-08 2.22397920E-11-2.56612578E+04 2.25071339E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) +C6H6O2(21490) C 6H 6O 2 G 100.000 5000.000 924.22 1 + 2.61211733E+01 4.05713326E-03 2.23523921E-06-5.09929736E-10 2.73988417E-14 2 +-1.42509147E+04-1.19818051E+02 5.64277074E-01 5.09146106E-02 2.96553787E-05 3 +-9.49245605E-08 4.57552987E-11-6.80408761E+03 1.61954033E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) +C6H6O2(21493) C 6H 6O 2 G 100.000 5000.000 1138.70 1 + 1.64995583E+01 2.25283300E-02-9.08893964E-06 1.65391377E-09-1.13589756E-13 2 + 9.48121780E+02-5.38215020E+01 2.11019609E-01 7.97466340E-02-8.44625130E-05 3 + 4.57825709E-08-9.80202376E-12 4.65765492E+03 2.68768734E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds- +! Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + ring(Cyclopentane) +C8H10O2(23484) C 8H 10O 2 G 100.000 5000.000 1012.51 1 + 1.65105047E+01 3.10007144E-02-1.20233703E-05 2.28624647E-09-1.65715127E-13 2 +-3.43495030E+04-5.67996030E+01 6.55880989E-01 5.78484888E-02 1.21955169E-06 3 +-4.13409466E-08 1.92253374E-11-2.93044859E+04 2.89456572E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + +! group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + ring(Cyclopentane) +C8H10O2(23567) C 8H 10O 2 G 100.000 5000.000 1001.32 1 + 2.07207272E+01 3.45205357E-02-1.42551457E-05 2.86219076E-09-2.16086234E-13 2 +-4.22337361E+04-8.34532286E+01 4.41784999E-01 5.21448265E-02 5.42956851E-05 3 +-1.05996903E-07 4.27468276E-11-3.49950256E+04 3.02746712E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + ring(Cyclopentane) +C8H10O2(23624) C 8H 10O 2 G 100.000 5000.000 992.91 1 + 1.87240487E+01 3.54099763E-02-1.35030307E-05 2.55191706E-09-1.85519112E-13 2 +-4.19612995E+04-6.92232537E+01 2.49181734E-01 6.23865973E-02 1.74273600E-05 3 +-6.63464940E-08 2.92807645E-11-3.59535272E+04 3.15543560E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + polycyclic(s1_4_5_ene_6) +C8H10O2(23786) C 8H 10O 2 G 100.000 5000.000 1075.76 1 + 1.18713797E+01 4.78906729E-02-1.99635994E-05 3.75779685E-09-2.64724182E-13 2 +-3.03033933E+04-3.62039872E+01 7.69415189E-01 5.66894976E-02 1.30590861E-05 3 +-4.47749547E-08 1.75368646E-11-2.60353106E+04 2.69029048E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + +! radical(C=CC=CCJ) +C8H9O2(23810) C 8H 9O 2 G 100.000 5000.000 969.93 1 + 1.92471778E+01 3.16944176E-02-1.11852446E-05 2.08965008E-09-1.54097312E-13 2 +-2.80018528E+04-7.10670445E+01 5.44396463E-01 5.33165233E-02 4.12197550E-05 3 +-9.29333554E-08 3.95462207E-11-2.17627576E+04 3.20518543E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) +C8H9O2(24354) C 8H 9O 2 G 100.000 5000.000 580.91 1 + 8.84074969E+00 5.18226596E-02-2.49879360E-05 4.87187028E-09-3.44145525E-13 2 +-6.76282744E+03-5.06141777E+00 4.46860482E-02 9.75937244E-02-1.04969435E-04 3 + 5.28140312E-08-2.10678131E-12-5.49122504E+03 3.47456898E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + +! group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + ring(Cyclopentane) +C6H8O(24606) C 6H 8O 1 G 100.000 5000.000 1045.38 1 + 7.91575120E+00 3.52920271E-02-1.49059505E-05 2.86323118E-09-2.05300778E-13 2 +-1.84713462E+04-1.47808232E+01 2.29161396E+00 2.50054672E-02 4.54924123E-05 3 +-6.47589510E-08 2.29265931E-11-1.55575199E+04 2.09145026E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H8O2(24655) C 8H 8O 2 G 100.000 5000.000 977.69 1 + 2.38847644E+01 2.35484785E-02-8.80993219E-06 1.82234807E-09-1.45135583E-13 2 +-2.96584385E+04-1.01576068E+02 4.78507677E-01 4.87752065E-02 6.07022282E-05 3 +-1.19366171E-07 4.97115828E-11-2.17104753E+04 2.80578160E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + +! group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + Estimated bicyclic +! component: polycyclic(s2_4_5_ane) - ring(Tetrahydrofuran) - ring(Cyclobutane) + ring(Tetrahydrofuran) + ring(Cyclobutene) +C8H8O2(25035) C 8H 8O 2 G 100.000 5000.000 1163.49 1 + 1.47058141E+01 3.90862560E-02-1.72985369E-05 3.32004087E-09-2.34683123E-13 2 +-1.61938752E+04-5.38878935E+01 5.33314167E-01 6.38833058E-02-1.84202000E-05 3 +-1.37123972E-08 7.22295655E-12-1.12764480E+04 2.35920084E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H8O2(25070) C 8H 8O 2 G 100.000 5000.000 992.08 1 + 1.70592003E+01 2.42832888E-02-9.06226522E-06 1.74870385E-09-1.30044374E-13 2 +-1.89207610E+04-5.89216256E+01 9.82362606E-01 4.97436810E-02 1.19542224E-05 3 +-5.23655921E-08 2.35842293E-11-1.37938961E+04 2.82741289E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) +C7H13O3(27431) C 7H 13O 3 G 100.000 5000.000 994.25 1 + 2.62869160E+01 3.19775192E-02-1.13070702E-05 2.00078248E-09-1.39018940E-13 2 +-3.69160800E+04-1.02133979E+02-1.96688335E+00 1.16459011E-01-9.47278002E-05 3 + 2.84100561E-08 6.44750899E-13-2.98551887E+04 4.12661926E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #1 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); +2BF_radical_1(4)<=>2BF_radical_3(8) 5.683550e-13 7.079 18.645 + +! Reaction index: Chemkin #2; RMG #2 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); +2BF_radical_0(2)<=>2BF_radical_3(8) 2.474070e-01 3.545 9.783 + +! Reaction index: Chemkin #3; RMG #3 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); +2BF_radical_1(4)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 5.939090e-03 3.901 2.693 + +! Reaction index: Chemkin #4; RMG #4 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: C8H11O(10), 2BF_radical_1(4); +C8H11O(10)<=>2BF_radical_1(4) 1.709420e+05 1.743 2.469 + +! Reaction index: Chemkin #5; RMG #5 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); +O2(16)+2BF(1)<=>hydroperoxyl(17)+2BF_radical_3(8) 2.107820e+00 3.627 33.408 + +! Reaction index: Chemkin #6; RMG #6 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH(18); H(19), OH(18); H(19), OH(18); +O2(16)+H(19)+H(19)<=>OH(18)+OH(18) 4.000000e+22 -1.835 0.800 + +! Reaction index: Chemkin #7; RMG #7 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H(19), hydroperoxyl(17); +O2(16)+H(19)(+M)<=>hydroperoxyl(17)(+M) 4.660e+12 0.440 0.000 +H2O(147)/16.60/ CO2(135)/3.61/ H2(63)/1.50/ + LOW/ 1.225e+19 -1.200 0.000 / + TROE/ 0.000e+00 1.75e+03 1e-10 1e+30 / + +! Reaction index: Chemkin #8; RMG #8 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), OH(18); H(19), OH(18); +H(19)+hydroperoxyl(17)<=>OH(18)+OH(18) 7.079000e+13 0.000 0.295 + +! Reaction index: Chemkin #9; RMG #9 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_2(6)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #10; RMG #10 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #11; RMG #11 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #12; RMG #12 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_1(4)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #13; RMG #13 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #14; RMG #14 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #15; RMG #15 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_3(8)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #16; RMG #16 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #17; RMG #17 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #18; RMG #18 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +2BF_radical_0(2)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #19; RMG #19 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #20; RMG #20 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #21; RMG #21 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(10)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #22; RMG #22 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #23; RMG #23 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #24; RMG #24 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(12)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #25; RMG #25 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #26; RMG #26 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #27; RMG #27 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H11O(14)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #28; RMG #28 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #29; RMG #29 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #30; RMG #30 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_2(6)<=>O2(16)+2BF(1) 2.759060e-02 3.802 6.324 + +! Reaction index: Chemkin #31; RMG #31 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_1(4), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_1(4)<=>O2(16)+2BF(1) 2.759060e-02 3.802 6.324 + +! Reaction index: Chemkin #32; RMG #32 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_0(2)<=>O2(16)+2BF(1) 3.062320e+00 3.295 9.354 + +! Reaction index: Chemkin #33; RMG #33 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(10)<=>O2(16)+2BF(1) 2.547270e-02 4.126 10.322 + +! Reaction index: Chemkin #34; RMG #34 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(12)<=>O2(16)+2BF(1) 2.547270e-02 4.126 10.322 + +! Reaction index: Chemkin #35; RMG #35 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(14)<=>O2(16)+2BF(1) 5.412430e-02 4.061 4.314 + +! Reaction index: Chemkin #36; RMG #36 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_2(6); +2BF(1)(+M)<=>H(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.684e+01 3.079e-01 -7.393e-02 2.309e-03 / + CHEB/ 3.047e+01 5.375e-01 -1.188e-01 -1.324e-03 / + CHEB/ -2.698e-01 3.606e-01 -5.936e-02 -1.014e-02 / + CHEB/ -1.763e-01 1.772e-01 -6.979e-03 -1.332e-02 / + CHEB/ -7.517e-02 4.942e-02 1.901e-02 -9.732e-03 / + CHEB/ -1.885e-02 -9.122e-03 2.073e-02 -3.483e-03 / + +! Reaction index: Chemkin #37; RMG #37 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_1(4); +2BF(1)(+M)<=>H(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.636e+01 2.986e-01 -7.194e-02 2.195e-03 / + CHEB/ 3.003e+01 5.250e-01 -1.174e-01 -8.250e-04 / + CHEB/ -2.584e-01 3.573e-01 -6.083e-02 -9.303e-03 / + CHEB/ -1.664e-01 1.796e-01 -9.262e-03 -1.284e-02 / + CHEB/ -7.270e-02 5.320e-02 1.748e-02 -9.781e-03 / + CHEB/ -1.912e-02 -6.565e-03 2.031e-02 -3.813e-03 / + +! Reaction index: Chemkin #38; RMG #38 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_3(8); +2BF(1)(+M)<=>H(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.057e+01 2.082e-01 -5.365e-02 2.115e-03 / + CHEB/ 2.563e+01 3.821e-01 -9.495e-02 2.154e-03 / + CHEB/ -1.903e-01 2.931e-01 -6.403e-02 -2.535e-03 / + CHEB/ -1.572e-01 1.834e-01 -2.861e-02 -6.562e-03 / + CHEB/ -9.178e-02 8.755e-02 -1.959e-03 -7.530e-03 / + CHEB/ -3.991e-02 2.546e-02 1.018e-02 -5.416e-03 / + +! Reaction index: Chemkin #39; RMG #39 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_0(2); +2BF(1)(+M)<=>H(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.675e+01 3.260e-01 -7.767e-02 2.523e-03 / + CHEB/ 3.097e+01 5.601e-01 -1.205e-01 -2.531e-03 / + CHEB/ -2.828e-01 3.663e-01 -5.628e-02 -1.168e-02 / + CHEB/ -1.786e-01 1.727e-01 -2.865e-03 -1.405e-02 / + CHEB/ -7.348e-02 4.270e-02 2.160e-02 -9.527e-03 / + CHEB/ -1.583e-02 -1.363e-02 2.135e-02 -2.841e-03 / + +! Reaction index: Chemkin #40; RMG #40 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), C8H11O(10); +2BF(1)(+M)<=>H(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.691e+01 1.075e+00 -2.368e-01 -9.083e-03 / + CHEB/ 3.709e+01 -3.504e-02 3.017e-02 8.231e-03 / + CHEB/ -5.453e-01 5.125e-01 -5.388e-03 -4.290e-02 / + CHEB/ -1.683e-01 1.369e-01 -1.113e-02 -4.877e-03 / + CHEB/ -4.300e-02 -2.233e-02 3.694e-02 -2.725e-04 / + CHEB/ -2.737e-03 -3.227e-02 2.041e-02 -6.346e-04 / + +! Reaction index: Chemkin #41; RMG #41 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), C8H11O(12); +2BF(1)(+M)<=>H(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.522e+01 1.065e+00 -2.370e-01 -8.290e-03 / + CHEB/ 3.721e+01 -2.674e-02 3.155e-02 7.313e-03 / + CHEB/ -5.057e-01 5.134e-01 -7.833e-03 -4.273e-02 / + CHEB/ -1.579e-01 1.354e-01 -1.044e-02 -4.544e-03 / + CHEB/ -4.025e-02 -2.177e-02 3.728e-02 -7.171e-04 / + CHEB/ -1.789e-03 -3.193e-02 2.017e-02 -5.826e-04 / + +! Reaction index: Chemkin #42; RMG #42 +! Library reaction: restart +! Flux pairs: 2BF(1), H(19); 2BF(1), C8H11O(14); +2BF(1)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.522e+01 9.986e-01 -2.780e-01 -2.871e-02 / + CHEB/ 3.724e+01 1.839e-02 5.901e-02 1.999e-02 / + CHEB/ -4.886e-01 5.296e-01 1.804e-03 -3.711e-02 / + CHEB/ -1.554e-01 1.379e-01 -8.077e-03 -3.280e-03 / + CHEB/ -4.337e-02 -2.657e-02 3.421e-02 -2.363e-03 / + CHEB/ -3.918e-03 -3.531e-02 1.778e-02 -1.690e-03 / + +! Reaction index: Chemkin #43; RMG #43 +! Library reaction: restart +! Flux pairs: C8H12O(23), 2BF(1); +C8H12O(23)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.219e+00 2.480e+00 -3.922e-02 5.141e-04 / + CHEB/ -1.778e+00 8.160e-01 -5.194e-02 -1.935e-03 / + CHEB/ -1.090e+00 4.835e-01 -2.137e-04 -5.642e-03 / + CHEB/ -5.926e-01 1.641e-01 2.993e-02 -3.798e-03 / + CHEB/ -2.431e-01 -1.313e-02 2.474e-02 1.170e-03 / + CHEB/ -6.164e-02 -5.227e-02 5.431e-03 3.271e-03 / + +! Reaction index: Chemkin #44; RMG #44 +! Library reaction: restart +! Flux pairs: NC3H7(24), 2BF(1); C5H5O(25), 2BF(1); +NC3H7(24)+C5H5O(25)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.245e+01 4.006e-01 -3.273e-02 -6.472e-05 / + CHEB/ -1.251e+00 6.996e-01 -4.805e-02 -1.662e-03 / + CHEB/ -9.025e-01 4.552e-01 -1.099e-02 -3.887e-03 / + CHEB/ -5.407e-01 1.977e-01 1.665e-02 -3.268e-03 / + CHEB/ -2.529e-01 2.859e-02 2.049e-02 -1.139e-04 / + CHEB/ -8.358e-02 -3.236e-02 8.955e-03 2.239e-03 / + +! Reaction index: Chemkin #45; RMG #45 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 2.163870e-03 4.290 7.536 + +! Reaction index: Chemkin #46; RMG #46 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.163870e-03 4.290 7.536 + +! Reaction index: Chemkin #47; RMG #47 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #48; RMG #48 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_0(2); +! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 + +! Reaction index: Chemkin #49; RMG #49 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_0(2); +! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 + +! Reaction index: Chemkin #50; RMG #50 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_0(2); +! Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #51; RMG #51 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_2(6)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.573750e-03 4.290 7.713 + +! Reaction index: Chemkin #52; RMG #52 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #53; RMG #53 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #54; RMG #54 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_1(4); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 1.067570e-02 4.302 4.423 + +! Reaction index: Chemkin #55; RMG #55 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_2(6)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #56; RMG #56 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #57; RMG #57 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #58; RMG #58 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_2(6); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 1.067570e-02 4.302 4.423 + +! Reaction index: Chemkin #59; RMG #59 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(10); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +2BF_radical_3(8)+2BF(1)<=>C8H11O(10)+2BF(1) 1.770000e-02 4.340 36.657 + +! Reaction index: Chemkin #60; RMG #60 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(12); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +2BF_radical_3(8)+2BF(1)<=>C8H11O(12)+2BF(1) 1.770000e-02 4.340 36.529 + +! Reaction index: Chemkin #61; RMG #61 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_3(8); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 6.908410e-03 4.340 -0.244 + +! Reaction index: Chemkin #62; RMG #62 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +O2(16)+PB8(20)<=>hydroperoxyl(17)+2BF(1) 2.000000e+10 -0.000 0.063 + +! Reaction index: Chemkin #63; RMG #63 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+PB9(21)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #64; RMG #64 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+PB10(22)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #65; RMG #65 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); +2BF_radical_0(2)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.255e+00 1.863e+00 -3.998e-01 1.089e-02 / + CHEB/ 1.022e+01 9.607e-01 8.528e-02 -5.370e-02 / + CHEB/ -4.870e-01 3.649e-01 1.362e-02 6.398e-03 / + CHEB/ -3.310e-01 2.105e-01 7.990e-03 -9.049e-03 / + CHEB/ -1.983e-01 9.352e-02 2.862e-02 -1.060e-02 / + CHEB/ -8.485e-02 1.281e-02 2.340e-02 -2.850e-03 / + +! Reaction index: Chemkin #66; RMG #66 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); +2BF_radical_0(2)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.911e+00 8.280e-01 -1.535e-01 -1.127e-02 / + CHEB/ 9.636e+00 1.085e+00 -5.936e-02 4.414e-02 / + CHEB/ -3.705e-01 5.569e-01 -1.052e-01 -1.397e-02 / + CHEB/ -4.056e-01 2.682e-01 -3.345e-02 -4.495e-03 / + CHEB/ -2.214e-01 1.402e-01 7.456e-03 -1.529e-02 / + CHEB/ -8.022e-02 5.981e-02 1.667e-02 -1.855e-02 / + +! Reaction index: Chemkin #67; RMG #67 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF_radical_0(2); +C8H11O(10)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.333e+00 1.771e+00 -4.269e-01 3.452e-02 / + CHEB/ 6.638e-01 1.226e+00 3.819e-02 -8.972e-02 / + CHEB/ -6.279e-01 4.305e-01 7.113e-02 -2.340e-02 / + CHEB/ -2.438e-01 1.005e-01 3.167e-02 4.360e-04 / + CHEB/ -6.842e-02 -1.118e-02 1.802e-02 7.972e-04 / + CHEB/ -2.811e-02 -9.046e-03 1.144e-02 -1.298e-03 / + +! Reaction index: Chemkin #68; RMG #68 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_0(2); +C8H11O(14)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.378e-01 1.005e+00 -3.286e-01 -2.184e-02 / + CHEB/ 7.647e+00 1.400e+00 -2.627e-01 -1.808e-02 / + CHEB/ -2.359e-01 3.236e-01 1.114e-01 -2.404e-02 / + CHEB/ -4.068e-01 3.551e-01 6.410e-02 -4.712e-02 / + CHEB/ -1.927e-01 1.214e-01 -2.025e-04 1.168e-02 / + CHEB/ -7.671e-02 2.743e-03 2.547e-02 7.128e-03 / + +! Reaction index: Chemkin #69; RMG #69 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_0(2); +C8H11O(12)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.927e+00 1.194e+00 -6.410e-01 -1.017e-02 / + CHEB/ 3.066e+00 1.493e+00 1.352e-01 -6.910e-02 / + CHEB/ -5.945e-01 5.046e-01 9.146e-02 -2.250e-02 / + CHEB/ -3.100e-01 1.335e-01 2.271e-02 -5.750e-03 / + CHEB/ -1.566e-01 2.135e-02 1.958e-02 -1.611e-03 / + CHEB/ -5.880e-02 1.859e-03 2.317e-02 4.139e-04 / + +! Reaction index: Chemkin #70; RMG #70 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); +2BF_radical_2(6)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.185e+00 2.259e+00 -8.725e-02 -3.808e-02 / + CHEB/ 1.097e+01 6.522e-01 1.311e-03 2.897e-02 / + CHEB/ -5.226e-01 2.605e-01 -3.890e-02 3.798e-02 / + CHEB/ -4.026e-01 1.833e-01 -2.108e-02 1.036e-02 / + CHEB/ -2.460e-01 1.269e-01 -2.067e-03 -1.255e-02 / + CHEB/ -9.878e-02 4.635e-02 3.889e-03 -1.353e-02 / + +! Reaction index: Chemkin #71; RMG #71 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_1(4); +C8H11O(14)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.681e+00 1.549e+00 -3.077e-01 -7.560e-03 / + CHEB/ 3.845e+00 9.637e-01 3.557e-02 -2.817e-02 / + CHEB/ -5.106e-01 3.471e-01 1.023e-02 1.859e-02 / + CHEB/ -3.430e-01 2.181e-01 -5.609e-03 -1.534e-03 / + CHEB/ -2.247e-01 1.347e-01 4.978e-03 -7.801e-03 / + CHEB/ -1.108e-01 5.076e-02 8.021e-03 -3.884e-03 / + +! Reaction index: Chemkin #72; RMG #72 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_1(4); +C8H11O(12)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.766e-01 1.388e+00 -5.706e-01 -1.993e-02 / + CHEB/ 4.373e+00 1.867e+00 1.782e-01 -7.323e-02 / + CHEB/ -2.178e-01 2.496e-01 1.206e-01 2.496e-02 / + CHEB/ -3.849e-02 1.101e-01 4.003e-02 5.846e-03 / + CHEB/ -6.639e-02 7.784e-02 3.359e-02 -1.259e-03 / + CHEB/ -6.471e-02 -1.369e-03 1.864e-02 1.906e-03 / + +! Reaction index: Chemkin #73; RMG #73 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); +2BF_radical_2(6)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.773e-01 1.003e+00 7.187e-02 -5.039e-02 / + CHEB/ 7.280e+00 3.440e-01 -1.424e-01 7.493e-02 / + CHEB/ -3.307e-01 3.727e-01 -1.278e-01 1.360e-02 / + CHEB/ -2.857e-01 2.621e-01 -5.490e-02 -5.271e-03 / + CHEB/ -1.654e-01 1.565e-01 -2.147e-02 -1.900e-02 / + CHEB/ -7.279e-02 7.423e-02 -1.731e-03 -1.731e-02 / + +! Reaction index: Chemkin #74; RMG #74 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF_radical_2(6); +C8H11O(10)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.122e+00 2.297e+00 -1.013e-01 -5.632e-02 / + CHEB/ 2.985e+00 5.994e-01 1.846e-02 5.219e-02 / + CHEB/ -4.941e-01 3.423e-01 -3.696e-02 2.859e-02 / + CHEB/ -2.890e-01 1.323e-01 -3.493e-02 1.533e-02 / + CHEB/ -1.326e-01 7.344e-02 -2.464e-02 -1.291e-02 / + CHEB/ -6.346e-02 5.177e-02 -2.288e-03 -2.134e-02 / + +! Reaction index: Chemkin #75; RMG #75 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_2(6); +C8H11O(14)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.984e+00 1.083e+00 8.700e-02 -1.970e-02 / + CHEB/ 3.318e+00 4.965e-01 -1.964e-01 6.926e-02 / + CHEB/ -3.948e-01 4.625e-01 -1.227e-01 5.936e-03 / + CHEB/ -3.560e-01 3.021e-01 -3.830e-02 -8.428e-03 / + CHEB/ -2.158e-01 1.790e-01 -6.988e-03 -1.929e-02 / + CHEB/ -1.009e-01 8.214e-02 7.566e-03 -1.563e-02 / + +! Reaction index: Chemkin #76; RMG #76 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_2(6); +C8H11O(12)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.961e+00 1.065e+00 -1.168e-01 -5.922e-02 / + CHEB/ 4.036e+00 1.586e+00 -1.172e-01 3.205e-02 / + CHEB/ -3.847e-01 4.292e-01 -6.570e-03 1.691e-02 / + CHEB/ -2.621e-01 8.612e-02 -1.729e-02 1.414e-02 / + CHEB/ -1.891e-01 8.160e-02 -9.964e-03 -1.292e-02 / + CHEB/ -1.038e-01 6.224e-02 7.023e-03 -1.596e-02 / + +! Reaction index: Chemkin #77; RMG #77 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF_radical_3(8); +C8H11O(10)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.131e+00 7.301e-01 -1.421e-01 -5.183e-02 / + CHEB/ 4.820e+00 1.126e+00 -9.650e-02 6.232e-02 / + CHEB/ -3.398e-02 6.440e-01 -9.620e-02 8.841e-03 / + CHEB/ -1.337e-01 2.640e-01 -2.961e-02 -1.092e-02 / + CHEB/ -1.148e-01 1.005e-01 4.882e-03 -2.332e-02 / + CHEB/ -1.003e-01 4.545e-02 1.693e-02 -1.585e-02 / + +! Reaction index: Chemkin #78; RMG #78 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_3(8); +C8H11O(14)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.545e+00 4.545e-01 -8.735e-02 -1.044e-02 / + CHEB/ 5.332e+00 1.007e+00 -2.640e-01 3.506e-02 / + CHEB/ -3.713e-01 5.249e-01 -4.963e-02 -3.073e-02 / + CHEB/ -2.929e-01 3.077e-01 -5.992e-03 -2.075e-02 / + CHEB/ -1.673e-01 1.361e-01 1.608e-02 -8.412e-03 / + CHEB/ -9.169e-02 5.672e-02 1.348e-02 -7.700e-04 / + +! Reaction index: Chemkin #79; RMG #79 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_3(8); +C8H11O(12)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.369e+00 5.573e-01 -3.753e-01 -7.465e-02 / + CHEB/ 5.351e+00 1.693e+00 -6.457e-02 7.033e-03 / + CHEB/ -2.605e-01 3.017e-01 3.495e-02 3.911e-03 / + CHEB/ -1.533e-01 1.938e-01 7.652e-04 -3.280e-03 / + CHEB/ -1.389e-01 1.426e-01 1.055e-02 2.471e-05 / + CHEB/ -9.781e-02 4.747e-02 1.224e-02 1.419e-03 / + +! Reaction index: Chemkin #80; RMG #80 +! Library reaction: restart +! Flux pairs: C8H11O(10), C8H11O(12); +C8H11O(10)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.591e+00 2.282e+00 -3.744e-01 -4.008e-02 / + CHEB/ 2.456e+00 1.211e+00 9.979e-02 -3.551e-02 / + CHEB/ -7.916e-01 3.386e-01 1.083e-01 -1.406e-03 / + CHEB/ -2.344e-01 4.746e-03 3.438e-02 1.545e-02 / + CHEB/ -7.579e-02 -2.654e-02 5.284e-03 6.970e-03 / + CHEB/ -4.641e-02 -2.284e-03 5.452e-03 2.220e-05 / + +! Reaction index: Chemkin #81; RMG #81 +! Library reaction: restart +! Flux pairs: C8H11O(10), C8H11O(14); +C8H11O(10)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.358e+00 1.667e+00 -1.475e-01 -6.298e-02 / + CHEB/ 7.282e+00 1.426e+00 -1.897e-01 4.135e-02 / + CHEB/ -2.270e-01 1.381e-01 3.515e-02 5.948e-03 / + CHEB/ -3.673e-01 1.842e-01 7.235e-02 -3.634e-02 / + CHEB/ -1.288e-01 1.273e-01 -2.996e-02 -1.276e-02 / + CHEB/ -8.292e-02 1.819e-02 1.546e-02 1.086e-02 / + +! Reaction index: Chemkin #82; RMG #82 +! Library reaction: restart +! Flux pairs: C8H11O(12), C8H11O(14); +C8H11O(12)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.346e+00 1.516e+00 -2.495e-01 -1.115e-02 / + CHEB/ 2.402e+00 1.561e+00 -6.490e-02 -6.244e-02 / + CHEB/ -7.707e-01 4.781e-01 4.299e-02 -9.757e-03 / + CHEB/ -3.003e-01 1.361e-01 2.630e-02 4.107e-03 / + CHEB/ -1.401e-01 3.803e-02 2.509e-02 1.508e-03 / + CHEB/ -5.533e-02 -1.281e-02 2.220e-02 2.246e-03 / + +! Reaction index: Chemkin #83; RMG #83 +! Library reaction: restart +! Flux pairs: H(19), PB8(20); 2BF(1), PB8(20); +H(19)+2BF(1)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.006e+01 4.648e-01 -8.035e-02 -1.840e-04 / + CHEB/ 7.057e-01 7.343e-01 -9.951e-02 -9.715e-03 / + CHEB/ -2.869e-01 3.734e-01 -7.958e-03 -1.447e-02 / + CHEB/ -1.835e-01 1.266e-01 2.813e-02 -6.822e-03 / + CHEB/ -1.045e-01 3.511e-02 2.211e-02 2.429e-04 / + CHEB/ -6.578e-02 1.303e-02 1.159e-02 1.488e-03 / + +! Reaction index: Chemkin #84; RMG #84 +! Library reaction: restart +! Flux pairs: PB9(21), PB8(20); +PB9(21)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.607e+00 8.581e-01 -1.096e-01 2.220e-02 / + CHEB/ 8.656e+00 1.191e+00 -1.004e-01 1.010e-03 / + CHEB/ -5.622e-01 5.932e-01 -2.729e-03 -1.917e-02 / + CHEB/ -4.074e-01 2.761e-01 2.914e-02 -1.205e-02 / + CHEB/ -2.749e-01 1.413e-01 2.623e-02 -2.070e-03 / + CHEB/ -1.630e-01 6.545e-02 1.482e-02 1.069e-03 / + +! Reaction index: Chemkin #85; RMG #85 +! Library reaction: restart +! Flux pairs: H(19), PB9(21); 2BF(1), PB9(21); +H(19)+2BF(1)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.818e+00 4.729e-01 -3.449e-02 1.038e-02 / + CHEB/ 1.159e+00 7.561e-01 -5.574e-02 7.894e-03 / + CHEB/ -4.974e-01 4.479e-01 -1.401e-02 -1.424e-02 / + CHEB/ -3.237e-01 2.174e-01 2.249e-02 -1.738e-02 / + CHEB/ -1.856e-01 8.513e-02 3.085e-02 -6.424e-03 / + CHEB/ -8.578e-02 1.408e-02 1.916e-02 2.338e-03 / + +! Reaction index: Chemkin #86; RMG #86 +! Library reaction: restart +! Flux pairs: H(19), PB10(22); 2BF(1), PB10(22); +H(19)+2BF(1)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.925e+00 5.638e-01 -1.197e-01 1.207e-02 / + CHEB/ 1.293e+00 7.990e-01 -8.665e-02 -2.699e-02 / + CHEB/ -3.404e-01 4.131e-01 2.239e-02 -3.139e-02 / + CHEB/ -2.099e-01 1.506e-01 5.070e-02 -1.104e-02 / + CHEB/ -8.583e-02 9.542e-03 4.208e-02 4.012e-03 / + CHEB/ -1.929e-02 -3.668e-02 2.100e-02 9.565e-03 / + +! Reaction index: Chemkin #87; RMG #87 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); +O2(16)+2BF_radical_0(2)(+M)<=>2BF_peroxyl_0(3)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.196e+01 2.428e-01 -7.686e-02 4.772e-03 / + CHEB/ -3.620e-01 4.303e-01 -1.297e-01 4.229e-03 / + CHEB/ -2.380e-01 2.984e-01 -7.487e-02 -6.430e-03 / + CHEB/ -1.362e-01 1.609e-01 -2.320e-02 -1.301e-02 / + CHEB/ -6.678e-02 6.818e-02 4.230e-03 -1.189e-02 / + CHEB/ -3.159e-02 2.590e-02 9.587e-03 -6.707e-03 / + +! Reaction index: Chemkin #88; RMG #88 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); +O2(16)+2BF_radical_1(4)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.265e+01 3.065e-01 -8.273e-02 1.850e-03 / + CHEB/ -5.783e-01 5.299e-01 -1.323e-01 -2.702e-03 / + CHEB/ -3.186e-01 3.410e-01 -6.169e-02 -1.355e-02 / + CHEB/ -1.629e-01 1.616e-01 -4.695e-03 -1.666e-02 / + CHEB/ -7.347e-02 5.776e-02 1.625e-02 -1.099e-02 / + CHEB/ -3.505e-02 2.076e-02 1.332e-02 -3.912e-03 / + +! Reaction index: Chemkin #89; RMG #89 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); +O2(16)+2BF_radical_2(6)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.258e+01 3.858e-01 -7.738e-02 -2.512e-03 / + CHEB/ -6.104e-01 6.601e-01 -1.175e-01 -1.017e-02 / + CHEB/ -3.960e-01 4.086e-01 -4.040e-02 -1.733e-02 / + CHEB/ -2.049e-01 1.743e-01 1.617e-02 -1.556e-02 / + CHEB/ -8.744e-02 4.544e-02 2.945e-02 -6.615e-03 / + CHEB/ -3.783e-02 6.512e-03 1.833e-02 6.246e-04 / + +! Reaction index: Chemkin #90; RMG #90 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); +O2(16)+2BF_radical_3(8)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.132e+01 1.036e+00 -1.180e-01 -2.823e-04 / + CHEB/ -1.505e+00 9.684e-01 3.926e-02 -2.509e-02 / + CHEB/ -4.715e-01 9.396e-02 7.316e-02 9.553e-03 / + CHEB/ -9.148e-02 -7.501e-02 1.203e-02 1.177e-02 / + CHEB/ -3.917e-02 -2.644e-02 -4.881e-03 2.309e-03 / + CHEB/ -3.083e-02 -3.056e-03 -2.398e-03 1.138e-04 / + +! Reaction index: Chemkin #91; RMG #91 +! Library reaction: restart +! Flux pairs: C8H12O(23), NC3H7(24); C8H12O(23), C5H5O(25); +C8H12O(23)(+M)<=>NC3H7(24)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.159e+00 7.410e-01 -4.837e-02 1.573e-03 / + CHEB/ 1.778e+00 1.107e+00 -3.079e-02 -4.727e-03 / + CHEB/ -3.779e-01 3.833e-01 5.725e-02 -7.097e-03 / + CHEB/ -4.676e-01 -7.839e-02 5.104e-02 4.386e-03 / + CHEB/ -1.620e-01 -1.461e-01 -2.816e-03 8.634e-03 / + CHEB/ -4.912e-03 -5.200e-02 -2.421e-02 1.398e-03 / + +! Reaction index: Chemkin #92; RMG #92 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_2(6); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.076e+00 -9.216e-01 -1.242e-01 1.644e-02 / + CHEB/ 8.443e+00 1.044e+00 7.137e-02 -3.378e-02 / + CHEB/ -2.128e-01 5.434e-02 9.859e-02 9.222e-03 / + CHEB/ -1.829e-01 -1.596e-01 -1.277e-02 1.821e-02 / + CHEB/ -4.376e-02 -5.714e-02 -3.786e-02 -3.499e-03 / + CHEB/ 8.198e-03 1.787e-02 -8.633e-03 -8.612e-03 / + +! Reaction index: Chemkin #93; RMG #93 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_1(4); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.653e+00 -9.531e-01 -1.161e-01 1.549e-02 / + CHEB/ 8.069e+00 1.067e+00 5.793e-02 -3.099e-02 / + CHEB/ -2.097e-01 7.300e-02 1.010e-01 6.090e-03 / + CHEB/ -1.824e-01 -1.635e-01 -7.176e-03 1.854e-02 / + CHEB/ -4.219e-02 -6.379e-02 -3.852e-02 -1.900e-03 / + CHEB/ 1.007e-02 1.641e-02 -1.092e-02 -8.642e-03 / + +! Reaction index: Chemkin #94; RMG #94 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_3(8); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.080e+00 -1.198e+00 -5.650e-02 3.192e-03 / + CHEB/ 4.825e+00 1.136e+00 -2.266e-02 -6.913e-03 / + CHEB/ -2.252e-01 3.103e-01 7.404e-02 -7.472e-03 / + CHEB/ -3.406e-01 -1.292e-01 4.458e-02 8.198e-03 / + CHEB/ -9.954e-02 -1.375e-01 -1.718e-02 8.750e-03 / + CHEB/ 1.095e-02 -2.736e-02 -2.698e-02 -1.547e-03 / + +! Reaction index: Chemkin #95; RMG #95 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_0(2); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.901e+00 -8.700e-01 -1.358e-01 1.698e-02 / + CHEB/ 8.857e+00 1.006e+00 9.250e-02 -3.687e-02 / + CHEB/ -2.156e-01 2.581e-02 9.276e-02 1.432e-02 / + CHEB/ -1.716e-01 -1.530e-01 -2.113e-02 1.686e-02 / + CHEB/ -4.017e-02 -4.669e-02 -3.606e-02 -5.972e-03 / + CHEB/ 7.897e-03 2.011e-02 -4.971e-03 -8.218e-03 / + +! Reaction index: Chemkin #96; RMG #96 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H11O(10); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.320e+01 -2.441e-01 -1.222e-01 -3.294e-02 / + CHEB/ 1.412e+01 2.828e-01 1.371e-01 3.304e-02 / + CHEB/ -3.587e-01 3.119e-02 1.989e-02 9.092e-03 / + CHEB/ -4.550e-02 -9.421e-02 -4.134e-02 -6.255e-03 / + CHEB/ -3.556e-02 1.210e-02 -1.672e-03 -6.471e-03 / + CHEB/ -8.495e-03 1.461e-02 7.666e-03 1.803e-03 / + +! Reaction index: Chemkin #97; RMG #97 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H11O(12); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.152e+01 -2.488e-01 -1.238e-01 -3.282e-02 / + CHEB/ 1.424e+01 2.891e-01 1.391e-01 3.276e-02 / + CHEB/ -3.184e-01 2.992e-02 1.957e-02 9.237e-03 / + CHEB/ -3.702e-02 -9.458e-02 -4.130e-02 -6.106e-03 / + CHEB/ -3.249e-02 1.213e-02 -1.873e-03 -6.631e-03 / + CHEB/ -7.047e-03 1.453e-02 7.660e-03 1.800e-03 / + +! Reaction index: Chemkin #98; RMG #98 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H11O(14); NC3H7(24), H(19); +NC3H7(24)+C5H5O(25)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.151e+01 -3.051e-01 -1.603e-01 -5.097e-02 / + CHEB/ 1.427e+01 3.229e-01 1.602e-01 4.255e-02 / + CHEB/ -3.007e-01 4.576e-02 3.003e-02 1.446e-02 / + CHEB/ -3.408e-02 -8.961e-02 -3.784e-02 -4.263e-03 / + CHEB/ -3.555e-02 7.067e-03 -4.978e-03 -7.905e-03 / + CHEB/ -9.093e-03 1.084e-02 5.351e-03 7.482e-04 / + +! Reaction index: Chemkin #99; RMG #99 +! Library reaction: restart +! Flux pairs: C8H12O(26), 2BF(1); +C8H12O(26)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.548e-01 5.975e-01 -6.568e-02 1.524e-03 / + CHEB/ 9.367e+00 1.018e+00 -9.354e-02 -1.826e-03 / + CHEB/ -1.071e+00 6.137e-01 -1.962e-02 -8.278e-03 / + CHEB/ -6.681e-01 2.340e-01 2.511e-02 -6.515e-03 / + CHEB/ -3.058e-01 2.816e-02 2.276e-02 7.601e-05 / + CHEB/ -1.051e-01 -2.052e-02 2.242e-03 3.017e-03 / + +! Reaction index: Chemkin #100; RMG #100 +! Library reaction: restart +! Flux pairs: NC3H7(24), C8H12O(26); C5H5O(25), C8H12O(26); +NC3H7(24)+C5H5O(25)(+M)<=>C8H12O(26)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.534e+00 -8.685e-01 -1.175e-01 2.879e-03 / + CHEB/ 3.763e+00 1.747e+00 -1.262e-01 -8.318e-03 / + CHEB/ -5.010e-01 7.410e-01 3.488e-02 -1.631e-02 / + CHEB/ -6.329e-01 6.702e-02 6.580e-02 -1.777e-03 / + CHEB/ -2.755e-01 -9.283e-02 1.468e-02 6.647e-03 / + CHEB/ -7.870e-02 -2.893e-02 -1.222e-02 6.543e-04 / + +! Reaction index: Chemkin #101; RMG #101 +! Library reaction: restart +! Flux pairs: C8H12O(23), C8H12O(26); +C8H12O(23)(+M)<=>C8H12O(26)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.539e+00 2.411e+00 -6.285e-02 3.710e-04 / + CHEB/ -1.136e+00 7.050e-01 -9.238e-02 -3.664e-03 / + CHEB/ -6.296e-01 4.364e-01 -2.331e-02 -1.014e-02 / + CHEB/ -3.453e-01 1.780e-01 2.630e-02 -9.297e-03 / + CHEB/ -1.652e-01 3.112e-02 3.388e-02 -2.259e-03 / + CHEB/ -7.572e-02 -1.096e-02 1.739e-02 3.124e-03 / + +! Reaction index: Chemkin #102; RMG #102 +! Library reaction: CurranPentane +! Flux pairs: O2(16), NC3H7O2(27); NC3H7(24), NC3H7O2(27); +O2(16)+NC3H7(24)<=>NC3H7O2(27) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 9.200e+08 0.405 -4.399 / + PLOG/ 0.100000 1.450e+14 -0.984 -1.711 / + PLOG/ 1.000000 2.090e+13 -0.499 -0.938 / + PLOG/ 10.000000 1.150e+20 -2.420 2.451 / + PLOG/ 100.000000 2.070e+16 -1.300 0.803 / + +! Reaction index: Chemkin #103; RMG #103 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), 2BF_radical_2(6); +C8H12O(26)(+M)<=>H(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.676e+01 -1.179e-01 -2.620e-01 2.660e-02 / + CHEB/ 1.718e+01 1.967e+00 3.532e-02 -6.880e-02 / + CHEB/ -5.793e-01 2.932e-01 1.705e-01 -8.015e-03 / + CHEB/ -3.534e-01 -1.799e-01 3.651e-02 2.501e-02 / + CHEB/ -1.206e-01 -8.972e-02 -2.569e-02 7.459e-03 / + CHEB/ -4.315e-02 2.223e-02 -1.250e-02 -3.312e-03 / + +! Reaction index: Chemkin #104; RMG #104 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), 2BF_radical_1(4); +C8H12O(26)(+M)<=>H(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.633e+01 -1.719e-01 -2.483e-01 2.446e-02 / + CHEB/ 1.683e+01 1.991e+00 1.428e-02 -6.334e-02 / + CHEB/ -5.797e-01 3.234e-01 1.686e-01 -1.170e-02 / + CHEB/ -3.578e-01 -1.776e-01 4.312e-02 2.359e-02 / + CHEB/ -1.209e-01 -9.532e-02 -2.394e-02 8.259e-03 / + CHEB/ -4.131e-02 1.977e-02 -1.344e-02 -2.882e-03 / + +! Reaction index: Chemkin #105; RMG #105 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), 2BF_radical_3(8); +C8H12O(26)(+M)<=>H(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.164e+01 -6.194e-01 -1.455e-01 4.053e-03 / + CHEB/ 1.400e+01 1.979e+00 -1.092e-01 -2.097e-02 / + CHEB/ -6.201e-01 6.486e-01 9.184e-02 -2.343e-02 / + CHEB/ -5.636e-01 -5.982e-02 8.005e-02 4.052e-03 / + CHEB/ -2.050e-01 -1.288e-01 5.162e-03 8.976e-03 / + CHEB/ -4.613e-02 -2.004e-02 -1.325e-02 -5.220e-04 / + +! Reaction index: Chemkin #106; RMG #106 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), 2BF_radical_0(2); +C8H12O(26)(+M)<=>H(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.660e+01 -2.860e-02 -2.820e-01 2.876e-02 / + CHEB/ 1.755e+01 1.927e+00 6.986e-02 -7.612e-02 / + CHEB/ -5.792e-01 2.458e-01 1.710e-01 -1.349e-03 / + CHEB/ -3.344e-01 -1.833e-01 2.560e-02 2.669e-02 / + CHEB/ -1.134e-01 -8.106e-02 -2.804e-02 5.909e-03 / + CHEB/ -4.288e-02 2.571e-02 -1.073e-02 -3.973e-03 / + +! Reaction index: Chemkin #107; RMG #107 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), C8H11O(10); +C8H12O(26)(+M)<=>H(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.614e+01 1.023e+00 -3.429e-01 -3.175e-02 / + CHEB/ 2.261e+01 9.833e-01 2.761e-01 -1.617e-02 / + CHEB/ -6.506e-01 9.228e-02 8.930e-02 3.084e-02 / + CHEB/ -1.397e-01 -1.579e-01 -4.453e-02 1.064e-02 / + CHEB/ -8.005e-02 -1.109e-02 -1.602e-02 -7.314e-03 / + CHEB/ -5.477e-02 2.854e-02 6.555e-03 -2.800e-03 / + +! Reaction index: Chemkin #108; RMG #108 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), C8H11O(12); +C8H12O(26)(+M)<=>H(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.445e+01 1.014e+00 -3.443e-01 -3.124e-02 / + CHEB/ 2.273e+01 9.921e-01 2.771e-01 -1.690e-02 / + CHEB/ -6.110e-01 9.193e-02 8.949e-02 3.080e-02 / + CHEB/ -1.318e-01 -1.581e-01 -4.415e-02 1.092e-02 / + CHEB/ -7.723e-02 -1.126e-02 -1.619e-02 -7.335e-03 / + CHEB/ -5.335e-02 2.842e-02 6.455e-03 -2.816e-03 / + +! Reaction index: Chemkin #109; RMG #109 +! Library reaction: restart +! Flux pairs: C8H12O(26), H(19); C8H12O(26), C8H11O(14); +C8H12O(26)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.444e+01 9.556e-01 -3.813e-01 -4.937e-02 / + CHEB/ 2.277e+01 1.027e+00 2.981e-01 -7.085e-03 / + CHEB/ -5.953e-01 1.050e-01 9.795e-02 3.482e-02 / + CHEB/ -1.273e-01 -1.501e-01 -3.885e-02 1.344e-02 / + CHEB/ -8.092e-02 -1.732e-02 -1.985e-02 -8.848e-03 / + CHEB/ -5.430e-02 2.667e-02 5.395e-03 -3.247e-03 / + +! Reaction index: Chemkin #110; RMG #110 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O3(28); C5H5O(25), C5H5O3(28); +O2(16)+C5H5O(25)(+M)<=>C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.334e+01 -2.821e-03 -1.964e-03 -1.103e-03 / + CHEB/ 2.192e+01 -2.864e-03 -1.992e-03 -1.117e-03 / + CHEB/ -1.319e+00 -2.317e-04 -1.604e-04 -8.921e-05 / + CHEB/ -2.990e-01 6.210e-04 4.317e-04 2.419e-04 / + CHEB/ -1.354e-01 4.699e-04 3.263e-04 1.825e-04 / + CHEB/ -4.796e-02 -3.120e-05 -2.191e-05 -1.253e-05 / +DUPLICATE + +! Reaction index: Chemkin #111; RMG #111 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O3(28); C5H5O(25), C5H5O3(28); +O2(16)+C5H5O(25)(+M)<=>C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.079e+01 8.011e-01 -1.505e-01 3.197e-03 / + CHEB/ -5.697e-01 8.280e-01 -2.484e-02 -3.811e-02 / + CHEB/ -3.266e-01 2.506e-01 6.103e-02 -1.018e-02 / + CHEB/ -1.519e-01 6.095e-02 3.886e-02 5.714e-03 / + CHEB/ -6.871e-02 7.993e-03 1.783e-02 5.734e-03 / + CHEB/ -2.055e-02 -1.286e-02 6.562e-03 4.001e-03 / +DUPLICATE + +! Reaction index: Chemkin #112; RMG #112 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), 2BF_radical_2(6); +C8H12O(23)(+M)<=>H(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.980e+00 1.112e+00 -1.257e-01 1.577e-02 / + CHEB/ 7.009e+00 1.035e+00 8.084e-02 -3.379e-02 / + CHEB/ -1.709e-01 2.041e-02 9.451e-02 1.223e-02 / + CHEB/ -1.687e-01 -1.633e-01 -2.106e-02 1.695e-02 / + CHEB/ -3.830e-02 -4.525e-02 -3.744e-02 -5.852e-03 / + CHEB/ 8.202e-03 2.419e-02 -4.390e-03 -8.389e-03 / + +! Reaction index: Chemkin #113; RMG #113 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), 2BF_radical_1(4); +C8H12O(23)(+M)<=>H(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.576e+00 1.082e+00 -1.181e-01 1.505e-02 / + CHEB/ 6.647e+00 1.059e+00 6.788e-02 -3.143e-02 / + CHEB/ -1.681e-01 3.672e-02 9.779e-02 9.212e-03 / + CHEB/ -1.679e-01 -1.686e-01 -1.610e-02 1.765e-02 / + CHEB/ -3.615e-02 -5.132e-02 -3.874e-02 -4.420e-03 / + CHEB/ 1.028e-02 2.351e-02 -6.540e-03 -8.671e-03 / + +! Reaction index: Chemkin #114; RMG #114 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), 2BF_radical_3(8); +C8H12O(23)(+M)<=>H(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.105e+00 8.447e-01 -6.080e-02 4.055e-03 / + CHEB/ 3.598e+00 1.151e+00 -1.496e-02 -8.402e-03 / + CHEB/ -2.195e-01 2.562e-01 8.286e-02 -6.590e-03 / + CHEB/ -3.191e-01 -1.605e-01 3.639e-02 1.066e-02 / + CHEB/ -8.147e-02 -1.270e-01 -2.661e-02 7.536e-03 / + CHEB/ 1.453e-02 -9.566e-03 -2.641e-02 -3.933e-03 / + +! Reaction index: Chemkin #115; RMG #115 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), 2BF_radical_0(2); +C8H12O(23)(+M)<=>H(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.776e+00 1.161e+00 -1.364e-01 1.597e-02 / + CHEB/ 7.409e+00 9.943e-01 1.010e-01 -3.621e-02 / + CHEB/ -1.741e-01 -4.599e-03 8.751e-02 1.700e-02 / + CHEB/ -1.581e-01 -1.548e-01 -2.834e-02 1.511e-02 / + CHEB/ -3.566e-02 -3.566e-02 -3.476e-02 -7.982e-03 / + CHEB/ 7.483e-03 2.522e-02 -1.021e-03 -7.633e-03 / + +! Reaction index: Chemkin #116; RMG #116 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), C8H11O(10); +C8H12O(23)(+M)<=>H(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.485e+01 1.766e+00 -1.177e-01 -3.223e-02 / + CHEB/ 1.255e+01 2.747e-01 1.341e-01 3.310e-02 / + CHEB/ -3.337e-01 2.528e-02 1.688e-02 8.271e-03 / + CHEB/ -3.657e-02 -9.200e-02 -4.109e-02 -6.879e-03 / + CHEB/ -3.496e-02 1.427e-02 -2.875e-04 -5.943e-03 / + CHEB/ -1.060e-02 1.490e-02 8.132e-03 2.219e-03 / + +! Reaction index: Chemkin #117; RMG #117 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), C8H11O(12); +C8H12O(23)(+M)<=>H(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.316e+01 1.762e+00 -1.192e-01 -3.213e-02 / + CHEB/ 1.267e+01 2.809e-01 1.361e-01 3.286e-02 / + CHEB/ -2.933e-01 2.395e-02 1.654e-02 8.409e-03 / + CHEB/ -2.801e-02 -9.237e-02 -4.108e-02 -6.748e-03 / + CHEB/ -3.188e-02 1.434e-02 -4.649e-04 -6.100e-03 / + CHEB/ -9.154e-03 1.484e-02 8.139e-03 2.225e-03 / + +! Reaction index: Chemkin #118; RMG #118 +! Library reaction: restart +! Flux pairs: C8H12O(23), H(19); C8H12O(23), C8H11O(14); +C8H12O(23)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.316e+01 1.707e+00 -1.547e-01 -4.981e-02 / + CHEB/ 1.271e+01 3.147e-01 1.572e-01 4.269e-02 / + CHEB/ -2.761e-01 3.880e-02 2.640e-02 1.339e-02 / + CHEB/ -2.529e-02 -8.785e-02 -3.789e-02 -5.017e-03 / + CHEB/ -3.490e-02 9.364e-03 -3.548e-03 -7.394e-03 / + CHEB/ -1.111e-02 1.129e-02 5.898e-03 1.179e-03 / + +! Reaction index: Chemkin #119; RMG #119 +! Library reaction: CurranPentane +R1_44(29)+C2H4(30)<=>NC3H7(24) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 8.670e+48 -12.540 18.206 / + PLOG/ 0.040000 1.060e+49 -12.040 20.001 / + PLOG/ 1.000000 7.670e+47 -11.170 22.366 / + PLOG/ 10.000000 1.810e+45 -10.030 23.769 / + PLOG/ 100.000000 2.040e+40 -8.250 24.214 / +DUPLICATE +! Reaction index: Chemkin #120; RMG #119 +! Library reaction: CurranPentane +R1_44(29)+C2H4(30)<=>NC3H7(24) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.120e+43 -11.300 13.080 / + PLOG/ 0.040000 7.280e+39 -9.880 13.164 / + PLOG/ 1.000000 2.600e+33 -7.460 12.416 / + PLOG/ 10.000000 3.850e+27 -5.380 11.455 / + PLOG/ 100.000000 1.660e+21 -3.170 10.241 / +DUPLICATE + + +! Reaction index: Chemkin #121; RMG #120 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O3(31); C5H5O(25), C5H5O3(31); +O2(16)+C5H5O(25)(+M)<=>C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.048e+01 1.606e+00 -1.107e-01 -1.464e-02 / + CHEB/ -1.433e+00 4.286e-01 1.073e-01 8.023e-03 / + CHEB/ -2.346e-01 -8.639e-03 9.020e-03 5.655e-03 / + CHEB/ 3.175e-02 -2.118e-02 -5.477e-03 -2.171e-04 / + CHEB/ 1.232e-02 -5.169e-03 -1.568e-03 -6.745e-05 / + CHEB/ -2.133e-02 -1.307e-03 -1.199e-04 1.484e-04 / +DUPLICATE + +! Reaction index: Chemkin #122; RMG #121 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O3(31); C5H5O(25), C5H5O3(31); +O2(16)+C5H5O(25)(+M)<=>C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.048e+01 1.605e+00 -1.100e-01 -1.491e-02 / + CHEB/ -1.433e+00 4.299e-01 1.062e-01 8.354e-03 / + CHEB/ -2.346e-01 -8.679e-03 9.146e-03 5.616e-03 / + CHEB/ 3.160e-02 -2.132e-02 -5.395e-03 -2.338e-04 / + CHEB/ 1.210e-02 -5.205e-03 -1.543e-03 -7.237e-05 / + CHEB/ -2.147e-02 -1.306e-03 -1.250e-04 1.476e-04 / +DUPLICATE + +! Reaction index: Chemkin #123; RMG #122 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(27), C3H6OOH1-3(32); +NC3H7O2(27)<=>C3H6OOH1-3(32) 3.566000e+06 1.600 21.000 + +! Reaction index: Chemkin #124; RMG #123 +! Library reaction: CurranPentane +! Flux pairs: NC3H7(24), C3H6(33); O2(16), hydroperoxyl(17); +O2(16)+NC3H7(24)<=>hydroperoxyl(17)+C3H6(33) 3.000000e-19 0.000 3.000 + +! Reaction index: Chemkin #125; RMG #124 +! Library reaction: CurranPentane +! Flux pairs: NC3H7O2(27), hydroperoxyl(17); NC3H7O2(27), C3H6(33); +NC3H7O2(27)<=>hydroperoxyl(17)+C3H6(33) 6.240000e+08 1.250 29.600 + +! Reaction index: Chemkin #126; RMG #125 +! Library reaction: CurranPentane +H(19)+C3H6(33)<=>NC3H7(24) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 7.990e+81 -23.161 22.239 / + PLOG/ 0.040000 4.240e+68 -18.427 19.665 / + PLOG/ 1.000000 1.040e+49 -11.500 15.359 / + PLOG/ 10.000000 6.200e+41 -8.892 14.637 / +DUPLICATE +! Reaction index: Chemkin #127; RMG #125 +! Library reaction: CurranPentane +H(19)+C3H6(33)<=>NC3H7(24) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.850e+26 -5.830 3.866 / + PLOG/ 0.040000 2.820e+30 -6.490 5.471 / + PLOG/ 1.000000 3.780e+28 -5.570 5.625 / + PLOG/ 10.000000 1.460e+25 -4.280 5.248 / + PLOG/ 100.000000 7.240e+26 -4.210 6.825 / + PLOG/ 100.000000 4.220e+27 -4.390 9.346 / +DUPLICATE + + +! Reaction index: Chemkin #128; RMG #126 +! Library reaction: CurranPentane +H(19)+C3H6(33)<=>R1_44(29)+C2H4(30) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.540e+09 1.350 2.542 / + PLOG/ 0.040000 7.880e+10 0.870 3.600 / + PLOG/ 1.000000 2.670e+12 0.470 5.431 / + PLOG/ 10.000000 9.250e+22 -2.600 12.898 / + PLOG/ 100.000000 1.320e+23 -2.420 16.500 / +DUPLICATE +! Reaction index: Chemkin #129; RMG #126 +! Library reaction: CurranPentane +H(19)+C3H6(33)<=>R1_44(29)+C2H4(30) 1.000e+00 0.000 0.000 + PLOG/ 10.000000 1.240e+05 2.520 3.679 / + PLOG/ 100.000000 2.510e+03 2.910 3.981 / +DUPLICATE + + +! Reaction index: Chemkin #130; RMG #127 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+2BF_radical_3(8)<=>C3H6(33)+2BF(1) 2.105300e+14 -0.550 0.104 + +! Reaction index: Chemkin #131; RMG #128 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C3H6(33); 2BF_radical_1(4), C5H5O(25); +2BF_radical_1(4)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.386e+00 6.464e-01 -1.440e-01 1.147e-02 / + CHEB/ 5.618e+00 8.277e-01 -8.700e-02 -3.228e-02 / + CHEB/ -3.280e-01 2.959e-01 5.961e-02 -3.268e-02 / + CHEB/ -1.894e-01 8.420e-02 5.328e-02 -2.638e-03 / + CHEB/ -1.044e-01 3.128e-02 2.121e-02 7.327e-03 / + CHEB/ -4.499e-02 2.051e-03 9.815e-03 5.070e-03 / + +! Reaction index: Chemkin #132; RMG #129 +! Library reaction: restart +! Flux pairs: C8H11O(10), C3H6(33); C8H11O(10), C5H5O(25); +C8H11O(10)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.042e-01 1.976e-01 -6.446e-01 -5.403e-02 / + CHEB/ 6.861e+00 1.212e+00 3.554e-01 -2.265e-02 / + CHEB/ 1.098e-01 2.322e-01 8.686e-02 6.946e-03 / + CHEB/ -3.276e-02 7.193e-02 3.910e-03 -1.361e-02 / + CHEB/ -4.928e-02 2.068e-02 2.016e-02 4.037e-03 / + CHEB/ -6.531e-02 2.659e-03 2.199e-02 1.311e-02 / + +! Reaction index: Chemkin #133; RMG #130 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), C3H6(33); 2BF_radical_0(2), C5H5O(25); +2BF_radical_0(2)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.034e+00 3.431e-02 -3.998e-01 6.497e-03 / + CHEB/ 1.135e+01 1.045e+00 1.068e-01 -5.380e-02 / + CHEB/ -2.497e-01 3.357e-01 2.455e-02 9.754e-04 / + CHEB/ -1.862e-01 1.777e-01 1.730e-02 -1.308e-02 / + CHEB/ -8.349e-02 7.097e-02 3.626e-02 -7.909e-03 / + CHEB/ -3.807e-02 -9.867e-04 2.570e-02 1.889e-03 / + +! Reaction index: Chemkin #134; RMG #131 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C3H6(33); 2BF_radical_2(6), C5H5O(25); +2BF_radical_2(6)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.969e+00 3.868e-01 -7.695e-02 -3.607e-02 / + CHEB/ 1.203e+01 7.608e-01 -2.893e-03 3.334e-02 / + CHEB/ -3.057e-01 2.794e-01 -5.558e-02 2.863e-02 / + CHEB/ -2.644e-01 1.720e-01 -2.109e-02 -2.275e-03 / + CHEB/ -1.330e-01 1.058e-01 1.151e-02 -1.855e-02 / + CHEB/ -5.005e-02 2.589e-02 1.694e-02 -1.372e-02 / + +! Reaction index: Chemkin #135; RMG #132 +! Library reaction: restart +! Flux pairs: C3H6(33), 2BF_radical_3(8); C5H5O(25), 2BF_radical_3(8); +C3H6(33)+C5H5O(25)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.411e+00 -1.166e+00 -1.513e-01 -2.819e-02 / + CHEB/ 1.175e+01 1.368e+00 -1.419e-01 2.741e-02 / + CHEB/ 1.327e-01 5.585e-01 -1.102e-01 -3.559e-03 / + CHEB/ -6.523e-02 2.442e-01 -4.073e-03 -2.733e-02 / + CHEB/ -7.373e-02 9.886e-02 3.892e-02 -1.981e-02 / + CHEB/ -6.989e-02 2.258e-02 2.471e-02 -5.118e-03 / + +! Reaction index: Chemkin #136; RMG #133 +! Library reaction: restart +! Flux pairs: C8H11O(12), C3H6(33); C8H11O(12), C5H5O(25); +C8H11O(12)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.550e-01 -2.820e-01 -5.581e-01 -3.414e-02 / + CHEB/ 5.587e+00 1.849e+00 2.304e-01 -6.034e-02 / + CHEB/ 1.532e-01 7.915e-02 1.171e-01 3.459e-02 / + CHEB/ 1.615e-01 3.567e-02 3.298e-02 6.083e-03 / + CHEB/ 1.650e-02 7.432e-02 3.022e-02 -1.676e-03 / + CHEB/ -7.022e-02 1.827e-02 1.414e-02 1.332e-03 / + +! Reaction index: Chemkin #137; RMG #134 +! Library reaction: restart +! Flux pairs: C8H11O(14), C3H6(33); C8H11O(14), C5H5O(25); +C8H11O(14)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.745e+00 -2.783e-01 -3.040e-01 -1.288e-02 / + CHEB/ 4.996e+00 1.101e+00 4.035e-02 -2.413e-02 / + CHEB/ -2.820e-01 3.584e-01 6.655e-03 1.358e-02 / + CHEB/ -2.154e-01 2.055e-01 4.527e-04 -1.088e-02 / + CHEB/ -1.251e-01 1.224e-01 1.645e-02 -1.121e-02 / + CHEB/ -7.145e-02 3.810e-02 1.648e-02 -2.931e-03 / + +! Reaction index: Chemkin #138; RMG #135 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O(34); +2BF(1)(+M)<=>C8H12O(34)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.842e+01 2.033e+00 -2.071e-01 -2.813e-02 / + CHEB/ 3.222e+01 8.734e-01 9.855e-04 1.425e-02 / + CHEB/ -4.888e-01 3.482e-01 -4.173e-02 3.531e-03 / + CHEB/ -2.114e-01 1.542e-01 -8.710e-03 -1.392e-02 / + CHEB/ -4.528e-02 3.212e-02 1.291e-02 -1.249e-02 / + CHEB/ 9.951e-03 -1.456e-02 1.810e-02 -4.930e-03 / + +! Reaction index: Chemkin #139; RMG #136 +! Library reaction: restart +! Flux pairs: NC3H7(24), C8H12O(34); C5H5O(25), C8H12O(34); +NC3H7(24)+C5H5O(25)(+M)<=>C8H12O(34)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.397e+00 9.907e-01 -2.634e-01 -1.313e-02 / + CHEB/ 9.880e+00 1.145e+00 2.309e-01 -2.010e-02 / + CHEB/ -3.828e-01 7.329e-03 7.780e-02 2.850e-02 / + CHEB/ -1.901e-01 -1.355e-01 -2.421e-02 1.342e-02 / + CHEB/ -8.261e-03 -5.025e-02 -3.368e-02 -7.526e-03 / + CHEB/ 3.314e-02 1.267e-02 -6.421e-03 -7.722e-03 / + +! Reaction index: Chemkin #140; RMG #137 +! Library reaction: restart +! Flux pairs: C8H12O(26), C8H12O(34); +C8H12O(26)(+M)<=>C8H12O(34)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.808e+01 1.887e+00 -4.289e-01 6.579e-03 / + CHEB/ 1.855e+01 2.004e+00 2.317e-01 -7.033e-02 / + CHEB/ -7.167e-01 2.165e-01 1.504e-01 1.358e-02 / + CHEB/ -3.526e-01 -1.547e-01 1.987e-02 2.555e-02 / + CHEB/ -8.476e-02 -8.305e-02 -2.626e-02 3.893e-03 / + CHEB/ -2.508e-02 2.334e-02 -1.037e-02 -4.276e-03 / + +! Reaction index: Chemkin #141; RMG #138 +! Library reaction: restart +! Flux pairs: C8H12O(23), C8H12O(34); +C8H12O(23)(+M)<=>C8H12O(34)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.230e+00 3.031e+00 -2.560e-01 -1.398e-02 / + CHEB/ 8.373e+00 1.125e+00 2.324e-01 -1.776e-02 / + CHEB/ -3.308e-01 -2.163e-02 7.038e-02 2.938e-02 / + CHEB/ -1.744e-01 -1.375e-01 -2.928e-02 1.163e-02 / + CHEB/ -4.442e-03 -4.025e-02 -3.242e-02 -9.027e-03 / + CHEB/ 3.309e-02 1.769e-02 -3.277e-03 -7.292e-03 / + +! Reaction index: Chemkin #142; RMG #139 +! Library reaction: CurranPentane +! Flux pairs: H(19), C2H5(35); C2H4(30), C2H5(35); +H(19)+C2H4(30)(+M)<=>C2H5(35)(+M) 9.569e+08 1.463 1.355 +P1_44(83)/2.00/ H2O(147)/6.00/ CO2(135)/2.00/ CO(71)/1.50/ H2(63)/2.00/ + LOW/ 1.419e+39 -6.642 5.769 / + TROE/ -5.690e-01 299 -9.15e+03 152 / + +! Reaction index: Chemkin #143; RMG #140 +! Library reaction: CurranPentane +! Flux pairs: R1_44(29), C2H5(35); R1_44(29), H(19); +R1_44(29)+R1_44(29)<=>H(19)+C2H5(35) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 4.740e+12 0.105 10.664 / + PLOG/ 0.100000 2.570e+13 -0.096 11.406 / + PLOG/ 1.000000 3.100e+14 -0.362 13.373 / + PLOG/ 10.000000 2.150e+10 0.885 13.533 / + PLOG/ 100.000000 1.032e+02 3.230 11.236 / + +! Reaction index: Chemkin #144; RMG #141 +! Library reaction: CurranPentane +! Flux pairs: C2H5(35), C2H4(30); O2(16), hydroperoxyl(17); +O2(16)+C2H5(35)<=>hydroperoxyl(17)+C2H4(30) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 2.094e+09 0.490 -0.391 / + PLOG/ 1.000000 1.843e+07 1.130 -0.721 / + PLOG/ 10.000000 7.561e+14 -1.010 4.749 / + +! Reaction index: Chemkin #145; RMG #142 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(24), C2H5(35); H(19), R1_44(29); +H(19)+NC3H7(24)<=>R1_44(29)+C2H5(35) 3.700000e+24 -2.920 12.505 + +! Reaction index: Chemkin #146; RMG #143 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+2BF_radical_2(6)<=>C2H4(30)+2BF(1) 2.330480e+15 -0.900 0.000 + +! Reaction index: Chemkin #147; RMG #144 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+2BF_radical_1(4)<=>C2H4(30)+2BF(1) 2.330480e+15 -0.900 0.000 + +! Reaction index: Chemkin #148; RMG #145 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+2BF_radical_3(8)<=>C2H4(30)+2BF(1) 2.330480e+15 -0.900 0.244 + +! Reaction index: Chemkin #149; RMG #146 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+2BF_radical_0(2)<=>C2H4(30)+2BF(1) 6.870000e+13 -0.350 0.000 + +! Reaction index: Chemkin #150; RMG #147 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H11O(10)<=>C2H4(30)+2BF(1) 2.330480e+15 -0.900 0.000 + +! Reaction index: Chemkin #151; RMG #148 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H11O(12)<=>C2H4(30)+2BF(1) 2.330480e+15 -0.900 0.000 + +! Reaction index: Chemkin #152; RMG #149 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H11O(14)<=>C2H4(30)+2BF(1) 1.003380e+09 1.277 0.000 + +! Reaction index: Chemkin #153; RMG #150 +! Library reaction: restart +! Flux pairs: 2BF(1), C2H5(35); 2BF(1), C6H7O(36); +2BF(1)(+M)<=>C2H5(35)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.002e+01 2.140e-01 -5.756e-02 3.024e-03 / + CHEB/ 2.679e+01 3.894e-01 -1.006e-01 3.320e-03 / + CHEB/ -4.183e-01 2.910e-01 -6.511e-02 -2.609e-03 / + CHEB/ -2.244e-01 1.737e-01 -2.618e-02 -7.336e-03 / + CHEB/ -1.062e-01 7.614e-02 1.116e-03 -8.107e-03 / + CHEB/ -4.013e-02 1.753e-02 1.178e-02 -5.401e-03 / + +! Reaction index: Chemkin #154; RMG #151 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), C2H4(30); 2BF_radical_0(2), C6H7O(36); +2BF_radical_0(2)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.082e-01 4.698e-01 -1.479e-01 2.526e-02 / + CHEB/ 9.816e+00 5.553e-01 -9.427e-02 -2.554e-02 / + CHEB/ -1.872e-01 3.497e-01 -2.485e-02 -2.840e-02 / + CHEB/ -1.697e-01 1.821e-01 1.240e-02 -1.975e-02 / + CHEB/ -8.883e-02 6.182e-02 2.869e-02 -1.001e-02 / + CHEB/ -3.657e-02 6.104e-03 2.488e-02 -1.597e-03 / + +! Reaction index: Chemkin #155; RMG #152 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C2H4(30); 2BF_radical_1(4), C6H7O(36); +2BF_radical_1(4)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.607e+00 3.985e-01 -5.316e-01 -1.789e-02 / + CHEB/ 1.443e+01 9.347e-01 1.874e-01 -7.958e-02 / + CHEB/ 5.122e-01 2.237e-01 9.495e-02 7.945e-03 / + CHEB/ -1.375e-02 1.410e-01 4.079e-02 -3.701e-05 / + CHEB/ -1.326e-01 5.326e-02 3.324e-02 6.340e-03 / + CHEB/ -9.112e-02 -9.662e-03 1.590e-02 1.089e-02 / + +! Reaction index: Chemkin #156; RMG #153 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C2H4(30); 2BF_radical_2(6), C6H7O(36); +2BF_radical_2(6)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.611e+00 -2.805e-01 -2.719e-01 -4.776e-03 / + CHEB/ 1.367e+01 1.001e+00 -1.966e-02 -6.235e-04 / + CHEB/ 3.456e-01 5.075e-01 -3.720e-02 -2.978e-02 / + CHEB/ -1.857e-01 2.475e-01 2.268e-02 -1.374e-02 / + CHEB/ -1.721e-01 7.071e-02 3.634e-02 -1.061e-02 / + CHEB/ -7.798e-02 -6.772e-03 2.807e-02 -5.061e-03 / + +! Reaction index: Chemkin #157; RMG #154 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C2H4(30); 2BF_radical_3(8), C6H7O(36); +2BF_radical_3(8)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.609e+01 -1.704e+00 -3.540e-01 -5.293e-03 / + CHEB/ 1.997e+01 1.662e+00 -1.633e-01 -1.162e-02 / + CHEB/ 5.265e-01 8.049e-01 -4.296e-02 -5.054e-02 / + CHEB/ -4.945e-02 2.855e-01 6.424e-02 -2.594e-02 / + CHEB/ -1.226e-01 3.495e-02 5.749e-02 -5.785e-03 / + CHEB/ -1.059e-01 -1.604e-02 2.359e-02 3.416e-03 / + +! Reaction index: Chemkin #158; RMG #155 +! Library reaction: restart +! Flux pairs: C8H11O(10), C2H4(30); C8H11O(10), C6H7O(36); +C8H11O(10)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.993e+00 4.954e-01 -4.903e-01 -2.473e-02 / + CHEB/ 5.529e+00 7.999e-01 1.743e-01 -4.430e-02 / + CHEB/ 2.106e-01 3.032e-01 8.370e-02 -8.899e-03 / + CHEB/ -1.067e-02 9.658e-02 2.597e-02 -2.601e-03 / + CHEB/ -5.648e-02 3.346e-03 1.472e-02 3.229e-03 / + CHEB/ -6.862e-02 -5.062e-03 1.306e-02 5.198e-03 / + +! Reaction index: Chemkin #159; RMG #156 +! Library reaction: restart +! Flux pairs: C8H11O(12), C2H4(30); C8H11O(12), C6H7O(36); +C8H11O(12)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.902e+00 -1.456e-01 -6.451e-01 -4.500e-02 / + CHEB/ 6.354e+00 1.358e+00 2.248e-01 -5.629e-02 / + CHEB/ 4.350e-01 2.380e-01 1.109e-01 -4.194e-03 / + CHEB/ -1.314e-02 8.815e-02 2.339e-02 -2.947e-03 / + CHEB/ -1.563e-01 3.873e-02 2.173e-02 3.221e-03 / + CHEB/ -1.103e-01 6.628e-03 2.062e-02 7.377e-03 / + +! Reaction index: Chemkin #160; RMG #157 +! Library reaction: restart +! Flux pairs: C8H11O(14), C2H4(30); C8H11O(14), C6H7O(36); +C8H11O(14)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.125e+00 -5.072e-01 -4.499e-01 -2.805e-02 / + CHEB/ 1.007e+01 1.201e+00 -8.358e-02 -2.197e-02 / + CHEB/ 3.478e-01 5.071e-01 1.409e-01 -5.457e-02 / + CHEB/ -1.360e-01 2.740e-01 6.065e-02 -9.336e-03 / + CHEB/ -1.692e-01 6.350e-02 3.448e-02 7.536e-03 / + CHEB/ -1.033e-01 -1.144e-02 1.942e-02 7.357e-03 / + +! Reaction index: Chemkin #161; RMG #158 +! Library reaction: restart +! Flux pairs: C5H5O(25), C6H7O(36); NC3H7(24), C2H5(35); +NC3H7(24)+C5H5O(25)(+M)<=>C2H5(35)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.096e+00 -1.143e+00 -7.162e-02 6.518e-03 / + CHEB/ 5.416e+00 1.134e+00 -1.028e-02 -1.229e-02 / + CHEB/ -4.144e-01 2.441e-01 8.970e-02 -7.412e-03 / + CHEB/ -3.430e-01 -1.463e-01 3.501e-02 1.260e-02 / + CHEB/ -1.050e-01 -1.166e-01 -2.644e-02 7.911e-03 / + CHEB/ -9.893e-04 -1.243e-02 -2.505e-02 -3.997e-03 / + +! Reaction index: Chemkin #162; RMG #159 +! Library reaction: restart +! Flux pairs: C8H12O(26), C2H5(35); C8H12O(26), C6H7O(36); +C8H12O(26)(+M)<=>C2H5(35)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.056e+01 -5.228e-01 -1.749e-01 9.770e-03 / + CHEB/ 1.447e+01 1.993e+00 -9.493e-02 -3.032e-02 / + CHEB/ -7.654e-01 5.555e-01 1.180e-01 -2.541e-02 / + CHEB/ -5.407e-01 -1.011e-01 7.618e-02 8.635e-03 / + CHEB/ -1.975e-01 -1.205e-01 -2.920e-03 9.490e-03 / + CHEB/ -5.418e-02 -6.256e-03 -1.456e-02 -1.006e-03 / + +! Reaction index: Chemkin #163; RMG #160 +! Library reaction: restart +! Flux pairs: C8H12O(23), C2H5(35); C8H12O(23), C6H7O(36); +C8H12O(23)(+M)<=>C2H5(35)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.669e-03 8.975e-01 -7.551e-02 7.220e-03 / + CHEB/ 4.076e+00 1.142e+00 -7.429e-04 -1.400e-02 / + CHEB/ -3.909e-01 1.947e-01 9.514e-02 -5.401e-03 / + CHEB/ -3.281e-01 -1.684e-01 2.518e-02 1.452e-02 / + CHEB/ -9.276e-02 -1.049e-01 -3.339e-02 5.831e-03 / + CHEB/ 1.880e-03 1.556e-03 -2.275e-02 -6.039e-03 / + +! Reaction index: Chemkin #164; RMG #161 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+2BF_radical_2(6)<=>C3H6(33)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #165; RMG #162 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+2BF_radical_1(4)<=>C3H6(33)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #166; RMG #163 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+2BF_radical_0(2)<=>C3H6(33)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #167; RMG #164 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H11O(10)<=>C3H6(33)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #168; RMG #165 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H11O(12)<=>C3H6(33)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #169; RMG #166 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H11O(14)<=>C3H6(33)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #170; RMG #167 +! Library reaction: restart +! Flux pairs: C6H7O(37), C6H7O(36); +C6H7O(37)(+M)<=>C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.465e+00 2.019e+00 -6.921e-02 -1.202e-02 / + CHEB/ 1.205e+00 2.996e-01 -2.924e-03 1.055e-02 / + CHEB/ -3.363e-01 1.751e-01 -4.000e-02 -2.317e-03 / + CHEB/ -1.771e-01 1.304e-01 -2.797e-02 -2.996e-03 / + CHEB/ -1.346e-01 8.843e-02 -1.462e-02 -3.238e-03 / + CHEB/ -8.038e-02 5.216e-02 -4.881e-03 -3.179e-03 / + +! Reaction index: Chemkin #171; RMG #168 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #172; RMG #169 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_2(6)<=>hydroperoxyl(17)+C8H10O(38) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #173; RMG #170 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+2BF_radical_3(8)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 1.258 + +! Reaction index: Chemkin #174; RMG #171 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_3(8)<=>hydroperoxyl(17)+C8H10O(38) 4.000000e+10 -0.000 3.395 + +! Reaction index: Chemkin #175; RMG #172 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), H(19); 2BF_radical_2(6), C8H10O(38); +2BF_radical_2(6)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.037e+00 8.214e-01 2.001e-01 -2.797e-02 / + CHEB/ 1.242e+01 3.198e-01 -2.101e-01 7.211e-02 / + CHEB/ -1.513e-01 3.056e-01 -1.038e-01 -1.246e-03 / + CHEB/ -2.654e-01 2.219e-01 -4.206e-02 -8.324e-03 / + CHEB/ -1.391e-01 8.829e-02 1.572e-02 -2.590e-02 / + CHEB/ -3.838e-02 1.075e-02 2.729e-02 -1.746e-02 / + +! Reaction index: Chemkin #176; RMG #173 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), H(19); 2BF_radical_3(8), C8H10O(38); +2BF_radical_3(8)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.969e+00 2.960e-01 -7.399e-02 2.899e-03 / + CHEB/ 1.472e+01 5.210e-01 -1.205e-01 2.677e-04 / + CHEB/ -8.975e-02 3.525e-01 -5.925e-02 -1.008e-02 / + CHEB/ -1.338e-01 1.779e-01 -4.839e-03 -1.474e-02 / + CHEB/ -7.523e-02 6.287e-02 1.898e-02 -1.071e-02 / + CHEB/ -3.453e-02 1.444e-02 1.719e-02 -3.392e-03 / + +! Reaction index: Chemkin #177; RMG #174 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), H(19); 2BF_radical_0(2), C8H10O(38); +2BF_radical_0(2)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.260e+00 -5.151e-01 -1.599e-01 1.396e-02 / + CHEB/ 1.451e+01 1.070e+00 -1.226e-01 4.763e-03 / + CHEB/ 2.803e-01 6.552e-01 -6.464e-02 -4.104e-02 / + CHEB/ -2.011e-01 3.057e-01 2.192e-02 -2.503e-02 / + CHEB/ -1.604e-01 7.116e-02 5.689e-02 -1.808e-02 / + CHEB/ -7.156e-02 -2.220e-02 4.206e-02 -2.643e-03 / + +! Reaction index: Chemkin #178; RMG #175 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), H(19); 2BF_radical_1(4), C8H10O(38); +2BF_radical_1(4)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.107e+01 3.728e-01 -7.087e-02 -3.392e-02 / + CHEB/ 1.571e+01 8.428e-01 -5.676e-02 2.466e-02 / + CHEB/ 4.601e-01 3.501e-01 -7.091e-02 1.199e-02 / + CHEB/ -9.303e-02 1.870e-01 4.131e-03 -1.873e-02 / + CHEB/ -1.608e-01 7.344e-02 4.829e-02 -2.179e-02 / + CHEB/ -8.965e-02 -9.253e-03 3.494e-02 -4.251e-03 / + +! Reaction index: Chemkin #179; RMG #176 +! Library reaction: restart +! Flux pairs: C8H11O(10), H(19); C8H11O(10), C8H10O(38); +C8H11O(10)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.581e+00 5.868e-01 -1.310e-02 -5.657e-02 / + CHEB/ 8.265e+00 6.123e-01 -8.529e-02 7.690e-02 / + CHEB/ 3.031e-01 4.181e-01 -7.076e-02 -1.630e-03 / + CHEB/ -5.646e-02 1.554e-01 -1.047e-02 -2.076e-02 / + CHEB/ -7.841e-02 2.875e-02 3.098e-02 -2.650e-02 / + CHEB/ -6.806e-02 -6.784e-03 3.481e-02 -9.046e-03 / + +! Reaction index: Chemkin #180; RMG #177 +! Library reaction: restart +! Flux pairs: C8H11O(12), H(19); C8H11O(12), C8H10O(38); +C8H11O(12)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.150e+00 -6.242e-02 -2.214e-01 -5.350e-02 / + CHEB/ 8.711e+00 1.175e+00 -3.232e-02 2.757e-02 / + CHEB/ 5.565e-01 3.309e-01 -1.944e-02 -3.835e-04 / + CHEB/ -9.096e-02 1.667e-01 2.278e-02 -1.700e-02 / + CHEB/ -1.826e-01 5.346e-02 4.832e-02 -1.361e-02 / + CHEB/ -9.401e-02 -1.024e-02 2.323e-02 8.359e-04 / + +! Reaction index: Chemkin #181; RMG #178 +! Library reaction: restart +! Flux pairs: C8H11O(14), H(19); C8H11O(14), C8H10O(38); +C8H11O(14)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.310e+00 -7.502e-01 -5.486e-02 2.232e-02 / + CHEB/ 8.636e+00 1.071e+00 -3.570e-01 -6.792e-03 / + CHEB/ 2.061e-01 7.278e-01 -1.624e-02 -6.403e-02 / + CHEB/ -2.956e-01 3.036e-01 9.407e-02 -1.946e-02 / + CHEB/ -2.121e-01 6.571e-02 5.280e-02 4.472e-03 / + CHEB/ -7.245e-02 -9.502e-03 8.641e-03 5.333e-03 / + +! Reaction index: Chemkin #182; RMG #179 +! Library reaction: restart +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(38), 2BF_peroxyl_2(7); +hydroperoxyl(17)+C8H10O(38)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.680e+00 3.773e-01 -7.074e-02 -3.757e-03 / + CHEB/ 4.487e+00 6.563e-01 -1.107e-01 -1.086e-02 / + CHEB/ -2.116e-01 4.261e-01 -4.374e-02 -1.573e-02 / + CHEB/ -1.615e-01 1.961e-01 1.090e-02 -1.437e-02 / + CHEB/ -7.552e-02 5.487e-02 2.898e-02 -6.949e-03 / + CHEB/ -3.063e-02 3.484e-03 2.128e-02 6.159e-05 / + +! Reaction index: Chemkin #183; RMG #180 +! Library reaction: restart +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(38), 2BF_peroxyl_3(9); +hydroperoxyl(17)+C8H10O(38)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.426e+00 1.703e+00 -1.466e-01 -3.853e-02 / + CHEB/ 3.635e+00 3.341e-01 1.505e-01 2.674e-02 / + CHEB/ -8.359e-03 -3.720e-02 -2.974e-03 1.155e-02 / + CHEB/ 9.466e-03 -1.366e-02 -8.340e-03 -2.460e-03 / + CHEB/ -5.194e-02 1.185e-02 4.917e-03 3.942e-04 / + CHEB/ -3.985e-02 1.464e-03 1.670e-03 1.161e-03 / + +! Reaction index: Chemkin #184; RMG #181 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H7O(39); +C6H7O(36)(+M)<=>C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.572e+00 4.247e-01 -1.056e-01 6.421e-03 / + CHEB/ 6.911e+00 7.352e-01 -1.654e-01 1.978e-03 / + CHEB/ -2.810e-01 4.886e-01 -7.761e-02 -1.293e-02 / + CHEB/ -2.127e-01 2.555e-01 -1.223e-02 -1.544e-02 / + CHEB/ -1.150e-01 1.038e-01 1.389e-02 -8.724e-03 / + CHEB/ -5.113e-02 2.926e-02 1.520e-02 -1.711e-03 / + +! Reaction index: Chemkin #185; RMG #182 +! Library reaction: restart +! Flux pairs: C6H7O(37), C6H7O(39); +C6H7O(37)(+M)<=>C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.540e+00 3.991e-01 -9.973e-02 5.941e-03 / + CHEB/ 7.891e+00 6.952e-01 -1.578e-01 2.058e-03 / + CHEB/ -1.538e-01 4.699e-01 -7.686e-02 -1.189e-02 / + CHEB/ -1.611e-01 2.527e-01 -1.473e-02 -1.477e-02 / + CHEB/ -1.477e-01 1.073e-01 1.175e-02 -8.863e-03 / + CHEB/ -9.655e-02 3.305e-02 1.442e-02 -2.179e-03 / + +! Reaction index: Chemkin #186; RMG #183 +! Library reaction: restart +! Flux pairs: 2BF(1), R1_44(29); 2BF(1), C7H9O(40); +2BF(1)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.008e+01 2.082e-01 -5.633e-02 3.041e-03 / + CHEB/ 2.681e+01 3.795e-01 -9.882e-02 3.481e-03 / + CHEB/ -4.311e-01 2.855e-01 -6.478e-02 -2.233e-03 / + CHEB/ -2.320e-01 1.726e-01 -2.705e-02 -6.916e-03 / + CHEB/ -1.095e-01 7.760e-02 -9.751e-05 -7.864e-03 / + CHEB/ -4.290e-02 1.946e-02 1.095e-02 -5.404e-03 / + +! Reaction index: Chemkin #187; RMG #184 +! Library reaction: restart +! Flux pairs: C5H5O(25), C7H9O(40); NC3H7(24), R1_44(29); +NC3H7(24)+C5H5O(25)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.978e+00 -1.155e+00 -6.932e-02 6.003e-03 / + CHEB/ 5.496e+00 1.133e+00 -1.330e-02 -1.135e-02 / + CHEB/ -4.256e-01 2.580e-01 8.728e-02 -7.783e-03 / + CHEB/ -3.596e-01 -1.412e-01 3.751e-02 1.181e-02 / + CHEB/ -1.126e-01 -1.201e-01 -2.444e-02 8.313e-03 / + CHEB/ -3.494e-03 -1.588e-02 -2.551e-02 -3.423e-03 / + +! Reaction index: Chemkin #188; RMG #185 +! Library reaction: restart +! Flux pairs: C8H12O(26), R1_44(29); C8H12O(26), C7H9O(40); +C8H12O(26)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.068e+01 -5.465e-01 -1.707e-01 9.033e-03 / + CHEB/ 1.457e+01 1.983e+00 -9.964e-02 -2.849e-02 / + CHEB/ -7.745e-01 5.726e-01 1.126e-01 -2.555e-02 / + CHEB/ -5.592e-01 -9.116e-02 7.713e-02 7.513e-03 / + CHEB/ -2.068e-01 -1.208e-01 -1.192e-03 9.347e-03 / + CHEB/ -5.722e-02 -8.597e-03 -1.435e-02 -9.376e-04 / + +! Reaction index: Chemkin #189; RMG #186 +! Library reaction: restart +! Flux pairs: C8H12O(23), R1_44(29); C8H12O(23), C7H9O(40); +C8H12O(23)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.287e-01 8.858e-01 -7.321e-02 6.736e-03 / + CHEB/ 4.165e+00 1.143e+00 -3.988e-03 -1.304e-02 / + CHEB/ -4.036e-01 2.081e-01 9.336e-02 -5.934e-03 / + CHEB/ -3.444e-01 -1.652e-01 2.795e-02 1.388e-02 / + CHEB/ -9.957e-02 -1.090e-01 -3.191e-02 6.387e-03 / + CHEB/ -2.632e-04 -1.373e-03 -2.362e-02 -5.564e-03 / + +! Reaction index: Chemkin #190; RMG #187 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 4.0 +2BF_radical_2(6)+2BF_radical_3(8)<=>C8H10O(38)+2BF(1) 4.210600e+14 -0.550 0.000 + +! Reaction index: Chemkin #191; RMG #188 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+2BF_radical_2(6)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #192; RMG #189 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #193; RMG #190 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_3(8)<=>C8H10O(38)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #194; RMG #191 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(38)+2BF(1) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #195; RMG #192 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O(10)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #196; RMG #193 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(10)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #197; RMG #194 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O(12)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #198; RMG #195 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(12)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #199; RMG #196 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O(14)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #200; RMG #197 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(14)<=>C8H10O(38)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #201; RMG #198 +! Library reaction: restart +! Flux pairs: C7H9O(40), C2H4(30); C7H9O(40), C5H5O(25); +C7H9O(40)(+M)<=>C2H4(30)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.950e+00 4.647e-01 -1.102e-01 3.325e-03 / + CHEB/ 5.735e+00 7.135e-01 -1.293e-01 -1.560e-02 / + CHEB/ -2.351e-01 3.546e-01 -6.760e-03 -2.931e-02 / + CHEB/ -1.524e-01 1.314e-01 3.550e-02 -1.702e-02 / + CHEB/ -8.377e-02 4.703e-02 2.699e-02 -2.992e-03 / + CHEB/ -4.145e-02 1.482e-02 1.483e-02 1.898e-03 / + +! Reaction index: Chemkin #202; RMG #199 +! Library reaction: CurranPentane +! Flux pairs: O2(16), CH3O2(41); R1_44(29), CH3O2(41); +O2(16)+R1_44(29)(+M)<=>CH3O2(41)(+M) 7.812e+09 0.900 0.000 + + LOW/ 6.850e+24 -3.000 0.000 / + TROE/ 6.000e-01 1e+03 70 1.7e+03 / + +! Reaction index: Chemkin #203; RMG #200 +! Library reaction: restart +! Flux pairs: C5H5O3(42), O2(16); C5H5O3(42), C5H5O(25); +C5H5O3(42)(+M)<=>O2(16)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.321e+00 1.957e+00 -2.726e-02 -1.246e-02 / + CHEB/ 5.624e-01 4.458e-02 2.748e-02 1.202e-02 / + CHEB/ -1.985e-01 -2.123e-03 -1.294e-03 -4.901e-04 / + CHEB/ -1.075e-01 -8.366e-04 -4.099e-04 -5.327e-05 / + CHEB/ -2.235e-02 -1.685e-03 -9.156e-04 -2.983e-04 / + CHEB/ 2.500e-02 -1.016e-03 -6.700e-04 -3.549e-04 / + +! Reaction index: Chemkin #204; RMG #201 +! Library reaction: restart +! Flux pairs: C5H5O3(42), C5H5O3(28); +C5H5O3(42)(+M)<=>C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.864e+01 3.972e+00 -1.930e-02 -1.060e-02 / + CHEB/ 2.250e+01 -9.456e-03 -6.438e-03 -3.464e-03 / + CHEB/ -1.448e+00 1.426e-03 9.674e-04 5.165e-04 / + CHEB/ -5.503e-01 7.738e-03 5.234e-03 2.778e-03 / + CHEB/ -2.851e-01 7.206e-03 4.864e-03 2.570e-03 / + CHEB/ -5.815e-02 2.250e-03 1.505e-03 7.805e-04 / + +! Reaction index: Chemkin #205; RMG #202 +! Library reaction: restart +! Flux pairs: C5H5O3(42), C5H5O3(31); +C5H5O3(42)(+M)<=>C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.111e+01 3.997e+00 -2.197e-03 -1.233e-03 / + CHEB/ 2.319e+01 -3.015e-03 -2.098e-03 -1.179e-03 / + CHEB/ -1.365e+00 -5.029e-04 -3.486e-04 -1.943e-04 / + CHEB/ -2.390e-01 5.518e-04 3.825e-04 2.132e-04 / + CHEB/ -2.352e-01 4.484e-04 3.113e-04 1.740e-04 / + CHEB/ -1.034e-01 -1.521e-05 -1.092e-05 -6.486e-06 / + +! Reaction index: Chemkin #206; RMG #203 +! Library reaction: restart +! Flux pairs: C5H5O3(31), C5H5O3(28); +C5H5O3(31)(+M)<=>C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.653e+01 3.977e+00 -1.553e-02 -8.567e-03 / + CHEB/ 2.690e+01 -5.858e-03 -4.015e-03 -2.188e-03 / + CHEB/ -1.484e+00 5.997e-04 4.023e-04 2.098e-04 / + CHEB/ -4.613e-01 5.303e-03 3.605e-03 1.932e-03 / + CHEB/ -3.947e-01 5.297e-03 3.600e-03 1.929e-03 / + CHEB/ -2.368e-01 1.545e-03 1.045e-03 5.547e-04 / + +! Reaction index: Chemkin #207; RMG #204 +! Library reaction: restart +! Flux pairs: C8H12O(34), H(19); C8H12O(34), C8H11O(14); +C8H12O(34)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.130e+00 5.616e-02 -3.193e-02 1.253e-02 / + CHEB/ 4.989e+00 1.007e-01 -5.643e-02 2.149e-02 / + CHEB/ -8.276e-02 7.410e-02 -3.970e-02 1.367e-02 / + CHEB/ -7.132e-02 4.758e-02 -2.352e-02 6.561e-03 / + CHEB/ -4.080e-02 2.882e-02 -1.272e-02 2.373e-03 / + CHEB/ -2.112e-02 1.702e-02 -6.465e-03 4.004e-04 / + +! Reaction index: Chemkin #208; RMG #205 +! Library reaction: CurranPentane +! Flux pairs: IC3H7(43), C2H5(35); H(19), R1_44(29); +H(19)+IC3H7(43)<=>R1_44(29)+C2H5(35) 2.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #209; RMG #206 +! Library reaction: CurranPentane +! Flux pairs: C3H6(33), IC3H7(43); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+C3H6(33)<=>O2(16)+IC3H7(43) 1.000e+00 0.000 0.000 + PLOG/ 0.013000 1.020e+07 1.160 10.273 / + PLOG/ 0.986900 1.310e+20 -2.580 19.078 / + PLOG/ 9.870000 4.140e+28 -4.920 26.212 / + PLOG/ 98.690000 8.870e+22 -3.090 26.586 / + +! Reaction index: Chemkin #210; RMG #207 +! Library reaction: CurranPentane +H(19)+C3H6(33)<=>IC3H7(43) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 1.350e+44 -10.680 8.196 / + PLOG/ 0.040000 2.110e+57 -14.230 15.147 / + PLOG/ 1.000000 3.260e+61 -14.940 20.161 / + PLOG/ 10.000000 5.300e+56 -13.120 20.667 / + PLOG/ 100.000000 1.110e+50 -10.800 20.202 / +DUPLICATE +! Reaction index: Chemkin #211; RMG #207 +! Library reaction: CurranPentane +H(19)+C3H6(33)<=>IC3H7(43) 1.000e+00 0.000 0.000 + PLOG/ 0.001300 2.170e+130 -32.580 136.140 / + PLOG/ 0.040000 2.250e+29 -5.840 4.242 / + PLOG/ 1.000000 1.060e+30 -5.630 5.613 / + PLOG/ 10.000000 6.110e+26 -4.440 5.182 / + PLOG/ 100.000000 2.730e+23 -3.260 4.597 / +DUPLICATE + + +! Reaction index: Chemkin #212; RMG #208 +! Library reaction: restart +! Flux pairs: NC3H7(24), IC3H7(43); +NC3H7(24)(+M)<=>IC3H7(43)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.763e+00 3.876e-01 -6.742e-02 2.141e-03 / + CHEB/ 1.131e+01 6.358e-01 -8.760e-02 -5.896e-03 / + CHEB/ -3.495e-01 3.638e-01 -1.501e-02 -1.312e-02 / + CHEB/ -1.905e-01 1.407e-01 2.025e-02 -7.731e-03 / + CHEB/ -7.444e-02 2.527e-02 1.934e-02 1.980e-04 / + CHEB/ -1.735e-02 -1.148e-02 7.570e-03 3.104e-03 / + +! Reaction index: Chemkin #213; RMG #209 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+2BF_radical_2(6)<=>C3H6(33)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #214; RMG #210 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+2BF_radical_1(4)<=>C3H6(33)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #215; RMG #211 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+2BF_radical_3(8)<=>C3H6(33)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #216; RMG #212 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+2BF_radical_0(2)<=>C3H6(33)+2BF(1) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #217; RMG #213 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H11O(10)<=>C3H6(33)+2BF(1) 2.451710e+27 -4.376 1.421 + +! Reaction index: Chemkin #218; RMG #214 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H11O(12)<=>C3H6(33)+2BF(1) 2.451710e+27 -4.376 1.432 + +! Reaction index: Chemkin #219; RMG #215 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H11O(14)<=>C3H6(33)+2BF(1) 2.451710e+27 -4.376 1.445 + +! Reaction index: Chemkin #220; RMG #216 +! Library reaction: CurranPentane +! Flux pairs: PC4H9(44), C2H4(30); PC4H9(44), C2H5(35); +PC4H9(44)<=>C2H4(30)+C2H5(35) 1.000e+00 0.000 0.000 + PLOG/ 0.100000 3.540e+41 -9.460 34.528 / + PLOG/ 1.000000 1.340e+43 -9.520 37.667 / + PLOG/ 10.000000 5.120e+39 -8.150 38.474 / + PLOG/ 100.000000 2.320e+30 -5.120 35.920 / + +! Reaction index: Chemkin #221; RMG #217 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(44), C2H5(35); H(19), C2H5(35); +H(19)+PC4H9(44)<=>C2H5(35)+C2H5(35) 3.700000e+24 -2.920 12.505 + +! Reaction index: Chemkin #222; RMG #218 +! Library reaction: restart +! Flux pairs: PB8(20), P3-2(45); PB8(20), PC4H9(44); +PB8(20)(+M)<=>P3-2(45)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.650e-01 4.158e-01 -7.477e-02 -2.695e-04 / + CHEB/ 9.218e+00 6.789e-01 -1.019e-01 -7.335e-03 / + CHEB/ -4.086e-01 3.754e-01 -2.110e-02 -1.285e-02 / + CHEB/ -2.317e-01 1.449e-01 1.976e-02 -8.007e-03 / + CHEB/ -1.257e-01 4.540e-02 2.041e-02 -1.278e-03 / + CHEB/ -7.164e-02 1.653e-02 1.165e-02 9.511e-04 / + +! Reaction index: Chemkin #223; RMG #219 +! Library reaction: restart +! Flux pairs: PB9(21), P3-2(45); PB9(21), PC4H9(44); +PB9(21)(+M)<=>P3-2(45)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.044e+00 -6.098e-01 -1.592e-01 2.367e-02 / + CHEB/ 1.016e+01 1.607e+00 -7.472e-02 -1.930e-02 / + CHEB/ -2.783e-01 5.543e-01 3.803e-02 -2.908e-02 / + CHEB/ -3.115e-01 1.787e-01 4.905e-02 -1.187e-02 / + CHEB/ -1.690e-01 8.085e-02 3.484e-02 1.408e-03 / + CHEB/ -7.949e-02 2.279e-02 1.577e-02 4.448e-03 / + +! Reaction index: Chemkin #224; RMG #220 +! Library reaction: restart +! Flux pairs: 2BF(1), P3-2(45); H(19), PC4H9(44); +H(19)+2BF(1)(+M)<=>P3-2(45)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.292e+00 -1.226e+00 -1.159e-01 -1.424e-03 / + CHEB/ 3.101e+00 9.385e-01 -5.665e-02 -2.495e-02 / + CHEB/ 7.497e-02 2.077e-01 6.310e-02 -9.905e-03 / + CHEB/ -6.433e-02 -2.183e-02 4.218e-02 7.081e-03 / + CHEB/ -1.685e-03 -5.120e-04 1.124e-02 5.781e-03 / + CHEB/ -1.175e-02 1.925e-02 5.088e-03 2.116e-03 / + +! Reaction index: Chemkin #225; RMG #221 +! Library reaction: restart +! Flux pairs: 2BF(1), NC3H7(24); 2BF(1), C5H5O(46); +2BF(1)(+M)<=>NC3H7(24)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.933e+01 4.404e-01 -1.111e-01 8.044e-03 / + CHEB/ 3.331e+01 5.930e-01 -9.953e-02 -1.476e-02 / + CHEB/ -1.977e-01 3.788e-01 -4.390e-02 -1.571e-02 / + CHEB/ -1.537e-01 1.474e-01 1.226e-02 -1.520e-02 / + CHEB/ -5.711e-02 1.864e-02 2.804e-02 -7.498e-03 / + CHEB/ -4.848e-03 -2.707e-02 2.119e-02 -6.020e-05 / + +! Reaction index: Chemkin #226; RMG #222 +! Library reaction: restart +! Flux pairs: C5H5O(46), C5H5O(25); +C5H5O(46)(+M)<=>C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.292e-01 6.412e-01 -1.107e-01 2.320e-02 / + CHEB/ 6.339e+00 5.584e-01 -2.008e-01 3.340e-02 / + CHEB/ -4.443e-01 3.339e-01 -5.370e-02 -1.807e-02 / + CHEB/ -2.527e-01 1.565e-01 5.682e-03 -1.074e-02 / + CHEB/ -1.094e-01 5.348e-02 6.342e-03 -5.438e-03 / + CHEB/ -2.717e-02 9.272e-03 4.214e-03 -4.327e-03 / + +! Reaction index: Chemkin #227; RMG #223 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O(46); NC3H7(24), NC3H7(24); +NC3H7(24)+C5H5O(25)(+M)<=>NC3H7(24)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.185e+00 -6.426e-01 -1.689e-01 6.085e-03 / + CHEB/ 1.094e+01 7.913e-01 1.674e-01 -2.867e-02 / + CHEB/ -9.514e-02 -4.744e-02 5.146e-02 2.878e-02 / + CHEB/ -1.052e-01 -1.150e-01 -4.077e-02 4.562e-03 / + CHEB/ -2.260e-02 -1.389e-02 -2.193e-02 -1.140e-02 / + CHEB/ 5.266e-03 2.104e-02 5.580e-03 -3.422e-03 / + +! Reaction index: Chemkin #228; RMG #224 +! Library reaction: restart +! Flux pairs: C8H12O(26), NC3H7(24); C8H12O(26), C5H5O(46); +C8H12O(26)(+M)<=>NC3H7(24)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.598e+01 9.817e-01 -1.868e-01 1.874e-02 / + CHEB/ 1.864e+01 8.947e-01 4.313e-02 -5.960e-02 / + CHEB/ -4.746e-01 1.647e-01 1.013e-01 -1.792e-03 / + CHEB/ -1.753e-01 -6.414e-02 2.976e-02 2.391e-02 / + CHEB/ -6.169e-02 -4.127e-02 -1.199e-02 9.417e-03 / + CHEB/ -4.442e-02 9.583e-03 -1.007e-02 -3.976e-03 / + +! Reaction index: Chemkin #229; RMG #225 +! Library reaction: restart +! Flux pairs: C8H12O(23), NC3H7(24); C8H12O(23), C5H5O(46); +C8H12O(23)(+M)<=>NC3H7(24)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.968e+00 2.000e+00 3.317e-06 2.238e-05 / + CHEB/ 8.601e+00 2.779e-04 -8.662e-05 -3.456e-05 / + CHEB/ -6.926e-02 1.349e-04 8.846e-05 -1.187e-05 / + CHEB/ -1.330e-02 -2.112e-05 3.610e-05 3.244e-05 / + CHEB/ 1.499e-03 -6.151e-05 -2.876e-05 7.023e-06 / + CHEB/ 1.624e-03 -2.559e-05 -2.796e-05 -1.558e-05 / + +! Reaction index: Chemkin #230; RMG #226 +! Library reaction: restart +! Flux pairs: C8H12O(47), 2BF(1); +C8H12O(47)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.117e+01 2.202e+00 -5.532e-01 -2.705e-02 / + CHEB/ 3.229e+01 1.547e+00 3.408e-01 -4.353e-02 / + CHEB/ -1.550e+00 7.546e-02 1.105e-01 3.110e-02 / + CHEB/ -4.249e-01 -1.769e-01 -3.912e-02 1.420e-02 / + CHEB/ -6.140e-02 8.629e-03 -1.309e-02 -7.553e-03 / + CHEB/ 1.939e-02 3.813e-02 8.757e-03 -2.979e-03 / + +! Reaction index: Chemkin #231; RMG #227 +! Library reaction: restart +! Flux pairs: NC3H7(24), C8H12O(47); C5H5O(25), C8H12O(47); +NC3H7(24)+C5H5O(25)(+M)<=>C8H12O(47)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.873e+01 5.299e-01 -4.569e-01 -2.907e-02 / + CHEB/ 1.166e+01 1.496e+00 3.616e-01 -2.586e-02 / + CHEB/ -9.300e-01 1.649e-02 8.794e-02 2.991e-02 / + CHEB/ -2.673e-01 -1.562e-01 -3.696e-02 1.289e-02 / + CHEB/ -6.516e-02 6.615e-03 -1.013e-02 -4.082e-03 / + CHEB/ -1.432e-02 3.128e-02 7.495e-03 -2.403e-03 / + +! Reaction index: Chemkin #232; RMG #228 +! Library reaction: restart +! Flux pairs: C8H12O(26), C8H12O(47); +C8H12O(26)(+M)<=>C8H12O(47)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.669e-01 6.358e-01 -5.876e-02 5.561e-04 / + CHEB/ 8.801e+00 1.063e+00 -7.976e-02 -2.906e-03 / + CHEB/ -9.994e-01 6.026e-01 -1.013e-02 -7.283e-03 / + CHEB/ -6.201e-01 2.000e-01 2.432e-02 -4.214e-03 / + CHEB/ -2.676e-01 1.265e-02 1.471e-02 1.078e-03 / + CHEB/ -9.282e-02 -1.134e-02 -3.462e-03 1.663e-03 / + +! Reaction index: Chemkin #233; RMG #229 +! Library reaction: restart +! Flux pairs: C8H12O(23), C8H12O(47); +C8H12O(23)(+M)<=>C8H12O(47)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.770e+01 2.966e+00 -3.031e-01 -1.700e-02 / + CHEB/ 9.331e+00 1.009e+00 2.119e-01 -2.397e-02 / + CHEB/ -9.876e-01 4.490e-02 7.318e-02 1.488e-02 / + CHEB/ -2.675e-01 -8.661e-02 -8.953e-03 1.443e-02 / + CHEB/ -4.836e-02 1.854e-03 -3.520e-03 2.966e-03 / + CHEB/ -1.074e-02 2.221e-02 2.679e-03 -2.557e-03 / + +! Reaction index: Chemkin #234; RMG #230 +! Library reaction: restart +! Flux pairs: C8H12O(47), C8H12O(34); +C8H12O(47)(+M)<=>C8H12O(34)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.115e+01 2.679e+00 -4.389e-01 -4.850e-02 / + CHEB/ 3.612e+01 1.502e+00 4.065e-01 -2.721e-03 / + CHEB/ -6.286e-01 -7.809e-02 7.287e-02 4.328e-02 / + CHEB/ -1.624e-01 -1.753e-01 -5.887e-02 8.446e-03 / + CHEB/ 1.716e-02 2.663e-02 -1.020e-02 -1.052e-02 / + CHEB/ 1.654e-02 2.123e-02 9.221e-03 -1.117e-03 / + +! Reaction index: Chemkin #235; RMG #231 +! Library reaction: restart +! Flux pairs: C8H12O(47), C2H5(35); C8H12O(47), C6H7O(36); +C8H12O(47)(+M)<=>C2H5(35)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.571e+01 5.689e-01 -4.460e-01 -2.843e-02 / + CHEB/ 3.404e+01 1.555e+00 3.865e-01 -2.457e-02 / + CHEB/ -9.853e-01 -2.569e-02 8.736e-02 3.863e-02 / + CHEB/ -2.622e-01 -1.896e-01 -5.635e-02 1.007e-02 / + CHEB/ -6.403e-02 2.169e-02 -9.871e-03 -7.995e-03 / + CHEB/ -2.189e-02 2.986e-02 1.148e-02 -2.231e-04 / + +! Reaction index: Chemkin #236; RMG #232 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), 2BF_radical_2(6); +C8H12O(47)(+M)<=>H(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.041e+01 7.066e-01 -4.074e-01 -2.860e-02 / + CHEB/ 3.547e+01 1.489e+00 3.844e-01 -1.641e-02 / + CHEB/ -6.607e-01 -7.724e-02 7.151e-02 4.076e-02 / + CHEB/ -1.367e-01 -1.876e-01 -6.370e-02 6.674e-03 / + CHEB/ -1.703e-02 2.850e-02 -8.900e-03 -9.589e-03 / + CHEB/ -1.241e-02 2.682e-02 1.208e-02 1.322e-04 / + +! Reaction index: Chemkin #237; RMG #233 +! Library reaction: restart +! Flux pairs: C8H12O(47), R1_44(29); C8H12O(47), C7H9O(40); +C8H12O(47)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.594e+01 5.600e-01 -4.485e-01 -2.840e-02 / + CHEB/ 3.423e+01 1.559e+00 3.864e-01 -2.508e-02 / + CHEB/ -1.003e+00 -2.210e-02 8.838e-02 3.846e-02 / + CHEB/ -2.758e-01 -1.895e-01 -5.582e-02 1.025e-02 / + CHEB/ -6.988e-02 2.127e-02 -9.916e-03 -7.908e-03 / + CHEB/ -2.433e-02 3.005e-02 1.144e-02 -2.483e-04 / + +! Reaction index: Chemkin #238; RMG #234 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), 2BF_radical_1(4); +C8H12O(47)(+M)<=>H(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.015e+01 6.907e-01 -4.116e-01 -2.843e-02 / + CHEB/ 3.528e+01 1.500e+00 3.856e-01 -1.728e-02 / + CHEB/ -6.772e-01 -7.198e-02 7.332e-02 4.061e-02 / + CHEB/ -1.359e-01 -1.885e-01 -6.303e-02 7.123e-03 / + CHEB/ -1.565e-02 2.761e-02 -9.124e-03 -9.413e-03 / + CHEB/ -1.104e-02 2.709e-02 1.195e-02 6.665e-05 / + +! Reaction index: Chemkin #239; RMG #235 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), 2BF_radical_3(8); +C8H12O(47)(+M)<=>H(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.732e+01 5.451e-01 -4.513e-01 -2.749e-02 / + CHEB/ 3.419e+01 1.574e+00 3.895e-01 -2.537e-02 / + CHEB/ -9.424e-01 -1.483e-02 9.084e-02 3.843e-02 / + CHEB/ -2.501e-01 -1.906e-01 -5.513e-02 1.071e-02 / + CHEB/ -5.838e-02 1.965e-02 -1.038e-02 -7.753e-03 / + CHEB/ -1.735e-02 2.974e-02 1.103e-02 -3.471e-04 / + +! Reaction index: Chemkin #240; RMG #236 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), 2BF_radical_0(2); +C8H12O(47)(+M)<=>H(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.999e+01 7.356e-01 -3.998e-01 -2.884e-02 / + CHEB/ 3.560e+01 1.469e+00 3.821e-01 -1.484e-02 / + CHEB/ -6.434e-01 -8.661e-02 6.820e-02 4.101e-02 / + CHEB/ -1.253e-01 -1.858e-01 -6.491e-02 5.831e-03 / + CHEB/ -1.292e-02 3.007e-02 -8.493e-03 -9.916e-03 / + CHEB/ -1.199e-02 2.633e-02 1.232e-02 2.546e-04 / + +! Reaction index: Chemkin #241; RMG #237 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), C8H11O(10); +C8H12O(47)(+M)<=>H(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.734e+01 1.195e+00 -2.945e-01 -3.768e-02 / + CHEB/ 3.854e+01 9.665e-01 3.035e-01 9.547e-03 / + CHEB/ -5.605e-01 -5.921e-02 4.687e-02 3.804e-02 / + CHEB/ 3.025e-02 -1.613e-01 -7.161e-02 -5.788e-03 / + CHEB/ 2.220e-02 3.679e-02 -8.426e-04 -1.022e-02 / + CHEB/ -2.885e-02 2.581e-02 1.499e-02 2.412e-03 / + +! Reaction index: Chemkin #242; RMG #238 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), C8H11O(12); +C8H12O(47)(+M)<=>H(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.567e+01 1.190e+00 -2.958e-01 -3.764e-02 / + CHEB/ 3.868e+01 9.734e-01 3.049e-01 9.377e-03 / + CHEB/ -5.205e-01 -6.051e-02 4.686e-02 3.805e-02 / + CHEB/ 3.827e-02 -1.616e-01 -7.159e-02 -5.623e-03 / + CHEB/ 2.489e-02 3.695e-02 -9.058e-04 -1.028e-02 / + CHEB/ -2.740e-02 2.569e-02 1.496e-02 2.399e-03 / + +! Reaction index: Chemkin #243; RMG #239 +! Library reaction: restart +! Flux pairs: C8H12O(47), H(19); C8H12O(47), C8H11O(14); +C8H12O(47)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.566e+01 1.141e+00 -3.266e-01 -5.296e-02 / + CHEB/ 3.871e+01 1.005e+00 3.238e-01 1.816e-02 / + CHEB/ -5.086e-01 -5.445e-02 5.124e-02 4.034e-02 / + CHEB/ 4.186e-02 -1.551e-01 -6.726e-02 -3.373e-03 / + CHEB/ 2.324e-02 3.455e-02 -2.427e-03 -1.093e-02 / + CHEB/ -2.966e-02 2.160e-02 1.237e-02 1.175e-03 / + +! Reaction index: Chemkin #244; RMG #240 +! Library reaction: restart +! Flux pairs: C8H12O(47), NC3H7(24); C8H12O(47), C5H5O(46); +C8H12O(47)(+M)<=>NC3H7(24)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.860e+01 1.147e+00 -2.632e-01 -1.689e-02 / + CHEB/ 3.600e+01 9.810e-01 2.394e-01 -1.718e-02 / + CHEB/ -3.899e-01 -3.921e-02 6.237e-02 3.096e-02 / + CHEB/ -5.999e-02 -1.265e-01 -4.275e-02 7.630e-03 / + CHEB/ 1.835e-02 1.236e-02 -9.557e-03 -6.700e-03 / + CHEB/ -5.975e-04 2.111e-02 7.612e-03 -2.048e-03 / + +! Reaction index: Chemkin #245; RMG #241 +! Library reaction: restart +! Flux pairs: C5H5O(48), C5H5O(25); +C5H5O(48)(+M)<=>C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.493e+00 2.931e-01 -2.665e-01 -2.667e-02 / + CHEB/ 5.147e+00 1.061e+00 -8.337e-02 2.574e-02 / + CHEB/ -3.345e-01 4.330e-01 -7.142e-02 -1.438e-02 / + CHEB/ -1.009e-01 1.677e-01 -9.528e-04 -1.622e-02 / + CHEB/ -4.357e-02 4.597e-02 1.774e-02 -4.151e-03 / + CHEB/ -3.892e-02 4.836e-03 1.075e-02 1.500e-03 / + +! Reaction index: Chemkin #246; RMG #242 +! Library reaction: restart +! Flux pairs: C5H5O(48), C5H5O(46); +C5H5O(48)(+M)<=>C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.325e+00 1.323e+00 -1.969e-01 -5.893e-03 / + CHEB/ 2.876e+00 8.817e-01 4.377e-02 -2.809e-02 / + CHEB/ -5.634e-01 2.535e-01 1.295e-02 4.926e-03 / + CHEB/ -2.257e-01 1.093e-01 -1.087e-02 1.737e-03 / + CHEB/ -1.141e-01 6.334e-02 -6.699e-03 -8.693e-04 / + CHEB/ -6.096e-02 3.283e-02 -8.845e-04 -1.097e-03 / + +! Reaction index: Chemkin #247; RMG #243 +! Library reaction: CurranPentane +! Flux pairs: O2(16), IC3H7O2(49); IC3H7(43), IC3H7O2(49); +O2(16)+IC3H7(43)<=>IC3H7O2(49) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 7.330e+05 1.330 -6.346 / + PLOG/ 0.100000 2.240e+11 -0.105 -3.698 / + PLOG/ 1.000000 1.540e+18 -2.020 -0.499 / + PLOG/ 10.000000 6.740e+27 -4.850 3.780 / + PLOG/ 100.000000 1.670e+29 -5.150 5.036 / + +! Reaction index: Chemkin #248; RMG #244 +! Library reaction: CurranPentane +! Flux pairs: IC3H7O2(49), hydroperoxyl(17); IC3H7O2(49), C3H6(33); +IC3H7O2(49)<=>hydroperoxyl(17)+C3H6(33) 1.224000e+09 1.280 30.000 + +! Reaction index: Chemkin #249; RMG #245 +! Library reaction: restart +! Flux pairs: C8H11O(50), 2BF_radical_2(6); +C8H11O(50)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.435e+00 2.164e+00 -5.840e-02 -4.198e-03 / + CHEB/ 2.781e-01 4.017e-01 4.999e-02 1.567e-02 / + CHEB/ -4.702e-01 1.145e-01 -1.327e-02 1.503e-02 / + CHEB/ -1.924e-01 6.801e-02 -3.832e-02 1.490e-02 / + CHEB/ -1.085e-01 6.659e-02 -4.286e-02 3.815e-03 / + CHEB/ -5.575e-02 6.504e-02 -2.758e-02 -7.065e-03 / + +! Reaction index: Chemkin #250; RMG #246 +! Library reaction: restart +! Flux pairs: C8H11O(50), 2BF_radical_0(2); +C8H11O(50)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.588e+00 8.496e-01 -3.916e-01 4.317e-02 / + CHEB/ 1.088e+01 1.168e+00 3.373e-02 -4.213e-02 / + CHEB/ -2.164e-01 5.161e-01 -5.735e-02 -3.231e-02 / + CHEB/ -3.747e-01 2.554e-01 -2.429e-02 -8.099e-03 / + CHEB/ -2.369e-01 1.161e-01 1.538e-02 -5.853e-03 / + CHEB/ -9.280e-02 3.957e-02 1.965e-02 -9.093e-03 / + +! Reaction index: Chemkin #251; RMG #247 +! Library reaction: restart +! Flux pairs: C8H11O(50), 2BF_radical_1(4); +C8H11O(50)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.083e+00 1.862e+00 -1.780e-01 1.641e-03 / + CHEB/ 1.169e+01 8.167e-01 7.866e-03 -1.563e-02 / + CHEB/ -3.896e-01 2.786e-01 -4.141e-02 2.544e-02 / + CHEB/ -3.860e-01 2.018e-01 -2.521e-02 2.401e-03 / + CHEB/ -2.847e-01 1.369e-01 3.572e-03 -1.142e-02 / + CHEB/ -1.316e-01 5.008e-02 8.876e-03 -1.018e-02 / + +! Reaction index: Chemkin #252; RMG #248 +! Library reaction: restart +! Flux pairs: C8H11O(50), 2BF_radical_3(8); +C8H11O(50)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.370e-01 6.337e-01 2.963e-02 -1.828e-03 / + CHEB/ 7.960e+00 4.972e-01 -1.677e-01 2.154e-02 / + CHEB/ -1.952e-01 3.945e-01 -1.242e-01 -2.545e-03 / + CHEB/ -2.542e-01 2.865e-01 -5.305e-02 -1.206e-02 / + CHEB/ -1.924e-01 1.752e-01 -1.162e-02 -1.857e-02 / + CHEB/ -9.957e-02 8.371e-02 6.115e-03 -1.375e-02 / + +! Reaction index: Chemkin #253; RMG #249 +! Library reaction: restart +! Flux pairs: C8H11O(10), C8H11O(50); +C8H11O(10)(+M)<=>C8H11O(50)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.584e-02 1.905e+00 -1.756e-01 -1.106e-02 / + CHEB/ 4.080e+00 7.625e-01 8.783e-03 2.131e-03 / + CHEB/ -1.095e-01 3.613e-01 -4.018e-02 1.483e-02 / + CHEB/ -2.079e-01 1.499e-01 -3.884e-02 8.129e-03 / + CHEB/ -1.612e-01 8.320e-02 -1.879e-02 -1.187e-02 / + CHEB/ -9.405e-02 5.556e-02 2.542e-03 -1.803e-02 / + +! Reaction index: Chemkin #254; RMG #250 +! Library reaction: restart +! Flux pairs: C8H11O(12), C8H11O(50); +C8H11O(12)(+M)<=>C8H11O(50)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.110e+00 6.524e-01 -2.005e-01 -1.962e-02 / + CHEB/ 5.147e+00 1.752e+00 -1.166e-01 -1.388e-02 / + CHEB/ 2.863e-03 4.599e-01 -1.045e-02 4.900e-03 / + CHEB/ -1.820e-01 1.083e-01 -2.193e-02 6.690e-03 / + CHEB/ -2.176e-01 8.985e-02 -3.945e-03 -1.168e-02 / + CHEB/ -1.338e-01 6.399e-02 1.234e-02 -1.258e-02 / + +! Reaction index: Chemkin #255; RMG #251 +! Library reaction: restart +! Flux pairs: C8H11O(14), C8H11O(50); +C8H11O(14)(+M)<=>C8H11O(50)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.932e-02 6.903e-01 1.542e-02 2.528e-02 / + CHEB/ 4.419e+00 6.455e-01 -2.043e-01 1.904e-02 / + CHEB/ -2.046e-03 4.699e-01 -1.253e-01 -6.735e-03 / + CHEB/ -2.689e-01 3.146e-01 -4.245e-02 -1.488e-02 / + CHEB/ -2.412e-01 1.873e-01 -1.092e-03 -1.810e-02 / + CHEB/ -1.302e-01 8.523e-02 1.277e-02 -1.230e-02 / + +! Reaction index: Chemkin #256; RMG #252 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H11O(51); +2BF_radical_2(6)(+M)<=>C8H11O(51)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.373e+00 1.311e+00 -2.364e-01 -1.128e-02 / + CHEB/ 1.280e+00 9.256e-01 1.709e-02 -3.236e-02 / + CHEB/ -4.181e-01 2.837e-01 2.182e-02 1.483e-02 / + CHEB/ -2.395e-01 1.583e-01 -1.454e-02 1.134e-02 / + CHEB/ -1.269e-01 8.981e-02 -2.150e-02 2.674e-03 / + CHEB/ -5.334e-02 4.499e-02 -1.738e-02 -2.831e-03 / + +! Reaction index: Chemkin #257; RMG #253 +! Library reaction: restart +! Flux pairs: C8H11O(51), 2BF_radical_3(8); +C8H11O(51)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.090e-01 1.465e-01 -2.176e-01 -5.018e-02 / + CHEB/ 7.053e+00 8.229e-01 -6.807e-02 2.777e-02 / + CHEB/ -2.376e-01 5.708e-01 -6.400e-02 5.667e-03 / + CHEB/ -1.930e-01 3.703e-01 -1.754e-02 -5.996e-03 / + CHEB/ -1.335e-01 1.752e-01 -6.794e-04 -1.164e-02 / + CHEB/ -8.333e-02 6.103e-02 5.013e-03 -9.680e-03 / + +! Reaction index: Chemkin #258; RMG #254 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), C8H11O(51); +2BF_radical_0(2)(+M)<=>C8H11O(51)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.994e+00 5.057e-02 -4.518e-01 -3.077e-02 / + CHEB/ 9.592e+00 1.433e+00 -8.353e-04 2.205e-03 / + CHEB/ -3.589e-01 6.727e-01 -6.490e-02 -2.118e-02 / + CHEB/ -3.458e-01 3.425e-01 -7.647e-03 -7.601e-03 / + CHEB/ -2.042e-01 1.456e-01 1.966e-02 -1.077e-02 / + CHEB/ -9.599e-02 4.133e-02 1.887e-02 -1.279e-02 / + +! Reaction index: Chemkin #259; RMG #255 +! Library reaction: restart +! Flux pairs: C8H11O(51), 2BF_radical_1(4); +C8H11O(51)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.094e+00 1.490e+00 -3.888e-01 -6.408e-02 / + CHEB/ 1.055e+01 9.625e-01 6.593e-02 -3.144e-03 / + CHEB/ -4.811e-01 3.799e-01 -2.209e-03 2.999e-02 / + CHEB/ -3.229e-01 2.587e-01 -4.661e-04 3.517e-03 / + CHEB/ -2.169e-01 1.333e-01 8.269e-03 -9.611e-03 / + CHEB/ -1.105e-01 3.048e-02 6.960e-03 -8.488e-03 / + +! Reaction index: Chemkin #260; RMG #256 +! Library reaction: restart +! Flux pairs: C8H11O(10), C8H11O(51); +C8H11O(10)(+M)<=>C8H11O(51)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.009e+00 1.484e+00 -4.030e-01 -7.430e-02 / + CHEB/ 2.950e+00 9.449e-01 7.802e-02 1.157e-02 / + CHEB/ -4.627e-01 4.701e-01 1.502e-03 1.845e-02 / + CHEB/ -2.224e-01 2.095e-01 -1.339e-02 8.429e-03 / + CHEB/ -1.155e-01 8.062e-02 -1.206e-02 -9.599e-03 / + CHEB/ -8.052e-02 3.546e-02 2.643e-03 -1.529e-02 / + +! Reaction index: Chemkin #261; RMG #257 +! Library reaction: restart +! Flux pairs: C8H11O(12), C8H11O(51); +C8H11O(12)(+M)<=>C8H11O(51)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.899e+00 3.124e-01 -4.152e-01 -8.337e-02 / + CHEB/ 3.960e+00 1.907e+00 -5.104e-02 -2.006e-03 / + CHEB/ -3.621e-01 5.332e-01 2.935e-02 9.571e-03 / + CHEB/ -1.952e-01 1.564e-01 3.186e-03 7.701e-03 / + CHEB/ -1.723e-01 8.911e-02 1.433e-03 -9.466e-03 / + CHEB/ -1.213e-01 4.723e-02 1.043e-02 -1.043e-02 / + +! Reaction index: Chemkin #262; RMG #258 +! Library reaction: restart +! Flux pairs: C8H11O(14), C8H11O(51); +C8H11O(14)(+M)<=>C8H11O(51)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.871e+00 2.675e-01 -2.211e-01 -3.755e-02 / + CHEB/ 3.285e+00 8.616e-01 -1.374e-01 2.642e-02 / + CHEB/ -3.707e-01 6.007e-01 -7.874e-02 -2.859e-03 / + CHEB/ -2.965e-01 3.793e-01 -1.332e-02 -1.233e-02 / + CHEB/ -2.019e-01 1.830e-01 4.966e-03 -1.401e-02 / + CHEB/ -1.182e-01 6.376e-02 9.945e-03 -9.428e-03 / + +! Reaction index: Chemkin #263; RMG #259 +! Library reaction: restart +! Flux pairs: C8H11O(50), C8H11O(51); +C8H11O(50)(+M)<=>C8H11O(51)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.668e+00 2.012e+00 -2.092e-02 -9.513e-04 / + CHEB/ 1.047e+00 2.760e-01 -9.273e-02 6.191e-03 / + CHEB/ -3.826e-01 2.163e-01 -5.018e-02 -8.939e-03 / + CHEB/ -2.289e-01 1.492e-01 -2.708e-02 -2.285e-03 / + CHEB/ -1.334e-01 1.041e-01 -1.844e-02 -9.917e-04 / + CHEB/ -5.899e-02 6.737e-02 -9.208e-03 -2.239e-03 / + +! Reaction index: Chemkin #264; RMG #260 +! Library reaction: restart +! Flux pairs: C8H11O(50), H(19); C8H11O(50), C8H10O(38); +C8H11O(50)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.952e+00 4.305e-01 1.063e-01 6.178e-03 / + CHEB/ 1.313e+01 4.994e-01 -2.034e-01 2.736e-02 / + CHEB/ -1.483e-02 3.252e-01 -1.030e-01 -1.330e-02 / + CHEB/ -2.471e-01 2.441e-01 -4.605e-02 -1.523e-02 / + CHEB/ -1.776e-01 1.002e-01 2.129e-02 -2.403e-02 / + CHEB/ -7.167e-02 1.523e-02 3.250e-02 -1.402e-02 / + +! Reaction index: Chemkin #265; RMG #261 +! Library reaction: restart +! Flux pairs: C8H11O(50), C2H4(30); C8H11O(50), C6H7O(36); +C8H11O(50)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.536e+00 -6.765e-01 -3.724e-01 2.789e-02 / + CHEB/ 1.437e+01 1.181e+00 -1.163e-02 -4.654e-02 / + CHEB/ 4.873e-01 5.350e-01 -3.171e-02 -3.801e-02 / + CHEB/ -1.646e-01 2.700e-01 2.106e-02 -1.953e-02 / + CHEB/ -2.114e-01 8.133e-02 4.236e-02 -8.672e-03 / + CHEB/ -1.124e-01 -4.066e-03 3.298e-02 -1.586e-03 / + +! Reaction index: Chemkin #266; RMG #262 +! Library reaction: restart +! Flux pairs: C8H11O(50), C3H6(33); C8H11O(50), C5H5O(25); +C8H11O(50)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.882e+00 -7.386e-03 -1.730e-01 3.366e-05 / + CHEB/ 1.274e+01 9.341e-01 4.766e-03 -1.235e-02 / + CHEB/ -1.715e-01 3.043e-01 -5.432e-02 1.773e-02 / + CHEB/ -2.465e-01 1.941e-01 -2.335e-02 -9.004e-03 / + CHEB/ -1.724e-01 1.170e-01 1.741e-02 -1.681e-02 / + CHEB/ -8.412e-02 2.976e-02 2.185e-02 -1.025e-02 / + +! Reaction index: Chemkin #267; RMG #263 +! Library reaction: restart +! Flux pairs: C8H11O(51), H(19); C8H11O(51), C8H10O(38); +C8H11O(51)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.905e+00 7.527e-02 -1.046e-01 -5.866e-02 / + CHEB/ 1.202e+01 6.364e-01 -1.385e-01 3.688e-02 / + CHEB/ -1.166e-01 4.296e-01 -5.895e-02 -5.851e-03 / + CHEB/ -1.919e-01 2.950e-01 -1.402e-02 -1.136e-02 / + CHEB/ -1.121e-01 9.313e-02 2.797e-02 -2.080e-02 / + CHEB/ -4.975e-02 -5.630e-03 2.903e-02 -1.141e-02 / + +! Reaction index: Chemkin #268; RMG #264 +! Library reaction: restart +! Flux pairs: C8H11O(51), C2H4(30); C8H11O(51), C6H7O(36); +C8H11O(51)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.455e+00 -9.962e-01 -5.623e-01 -3.703e-02 / + CHEB/ 1.327e+01 1.326e+00 5.193e-02 -3.473e-02 / + CHEB/ 3.510e-01 6.046e-01 8.238e-03 -2.841e-02 / + CHEB/ -1.267e-01 3.106e-01 4.750e-02 -1.430e-02 / + CHEB/ -1.486e-01 7.374e-02 4.533e-02 -5.718e-03 / + CHEB/ -8.985e-02 -2.215e-02 2.762e-02 -2.478e-04 / + +! Reaction index: Chemkin #269; RMG #265 +! Library reaction: restart +! Flux pairs: C8H11O(51), C3H6(33); C8H11O(51), C5H5O(25); +C8H11O(51)(+M)<=>C3H6(33)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.843e+00 -3.579e-01 -3.734e-01 -6.509e-02 / + CHEB/ 1.162e+01 1.080e+00 6.732e-02 1.313e-03 / + CHEB/ -2.765e-01 3.903e-01 -1.619e-02 2.298e-02 / + CHEB/ -1.952e-01 2.414e-01 1.850e-03 -6.869e-03 / + CHEB/ -1.078e-01 1.106e-01 2.249e-02 -1.421e-02 / + CHEB/ -6.241e-02 1.040e-02 1.912e-02 -8.217e-03 / + +! Reaction index: Chemkin #270; RMG #266 +! Library reaction: restart +! Flux pairs: O2(16), C6H7O3(52); C6H7O(39), C6H7O3(52); +O2(16)+C6H7O(39)(+M)<=>C6H7O3(52)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.198e+01 6.251e-01 -1.307e-01 3.097e-03 / + CHEB/ -8.429e-01 8.475e-01 -9.647e-02 -3.209e-02 / + CHEB/ -4.149e-01 3.357e-01 4.441e-02 -3.125e-02 / + CHEB/ -1.773e-01 8.847e-02 5.484e-02 -4.833e-03 / + CHEB/ -6.474e-02 1.977e-03 2.982e-02 7.518e-03 / + CHEB/ -1.132e-02 -2.576e-02 1.155e-02 8.456e-03 / + +! Reaction index: Chemkin #271; RMG #267 +! Library reaction: restart +! Flux pairs: C5H5O(25), C6H7O(36); C3H6(33), C2H4(30); +C3H6(33)+C5H5O(25)(+M)<=>C2H4(30)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.892e+00 -1.323e+00 -4.692e-01 -3.312e-02 / + CHEB/ 1.337e+01 8.712e-01 2.315e-01 -3.889e-02 / + CHEB/ 7.505e-01 1.434e-01 6.209e-02 9.565e-03 / + CHEB/ 1.408e-01 1.139e-01 2.937e-02 -6.365e-03 / + CHEB/ -6.277e-03 3.987e-02 2.902e-02 7.347e-03 / + CHEB/ -3.845e-02 -1.647e-02 9.507e-03 1.050e-02 / + +! Reaction index: Chemkin #272; RMG #268 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H10O(38); C3H6(33), H(19); +C3H6(33)+C5H5O(25)(+M)<=>H(19)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.022e+01 -1.379e+00 -1.458e-02 -3.089e-02 / + CHEB/ 1.453e+01 8.173e-01 -4.363e-02 5.335e-02 / + CHEB/ 6.550e-01 3.049e-01 -9.434e-02 -6.396e-03 / + CHEB/ 5.481e-02 1.453e-01 1.018e-02 -3.036e-02 / + CHEB/ -2.794e-02 3.517e-02 5.300e-02 -1.665e-02 / + CHEB/ -2.973e-02 -2.552e-02 2.952e-02 1.333e-03 / + +! Reaction index: Chemkin #273; RMG #269 +! Library reaction: restart +! Flux pairs: C8H13O(53), PB9(21); +C8H13O(53)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.176e+00 1.758e+00 -2.662e-01 -3.695e-02 / + CHEB/ -8.246e-01 9.671e-01 7.180e-02 -8.972e-03 / + CHEB/ -6.855e-01 3.918e-01 6.971e-03 2.176e-02 / + CHEB/ -4.169e-01 2.249e-01 -1.478e-03 -1.338e-03 / + CHEB/ -2.476e-01 1.121e-01 1.378e-02 -6.494e-03 / + CHEB/ -1.353e-01 4.134e-02 1.644e-02 -2.441e-03 / + +! Reaction index: Chemkin #274; RMG #270 +! Library reaction: restart +! Flux pairs: C8H13O(53), PB8(20); +C8H13O(53)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.959e+00 6.838e-01 -3.501e-01 -3.556e-02 / + CHEB/ 4.253e+00 1.623e+00 -2.203e-03 6.639e-03 / + CHEB/ -6.587e-01 5.851e-01 2.913e-02 -8.579e-03 / + CHEB/ -3.749e-01 2.095e-01 3.795e-02 -6.073e-03 / + CHEB/ -1.991e-01 9.868e-02 2.882e-02 1.668e-03 / + CHEB/ -1.337e-01 4.106e-02 1.483e-02 2.958e-03 / + +! Reaction index: Chemkin #275; RMG #271 +! Library reaction: restart +! Flux pairs: H(19), C8H13O(53); 2BF(1), C8H13O(53); +H(19)+2BF(1)(+M)<=>C8H13O(53)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.072e+00 1.636e-01 -2.491e-01 -4.449e-02 / + CHEB/ 2.063e+00 1.119e+00 5.700e-02 1.985e-02 / + CHEB/ -5.896e-01 4.515e-01 2.702e-02 -5.531e-03 / + CHEB/ -3.461e-01 1.622e-01 4.605e-02 -1.274e-02 / + CHEB/ -1.363e-01 4.276e-02 4.023e-02 1.575e-03 / + CHEB/ -6.852e-02 -8.988e-03 1.741e-02 8.318e-03 / + +! Reaction index: Chemkin #276; RMG #272 +! Library reaction: restart +! Flux pairs: C8H13O(53), P3-2(45); C8H13O(53), PC4H9(44); +C8H13O(53)(+M)<=>P3-2(45)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.226e-01 -7.647e-01 -3.798e-01 -3.504e-02 / + CHEB/ 5.689e+00 1.891e+00 5.635e-02 -7.345e-03 / + CHEB/ -4.629e-01 4.580e-01 7.388e-02 -1.297e-02 / + CHEB/ -3.131e-01 1.010e-01 5.749e-02 -3.550e-03 / + CHEB/ -1.114e-01 4.565e-02 3.734e-02 6.630e-03 / + CHEB/ -6.104e-02 9.079e-03 1.471e-02 6.766e-03 / + +! Reaction index: Chemkin #277; RMG #273 +! Library reaction: restart +! Flux pairs: PB10(22), H(19); PB10(22), C8H12O(23); +PB10(22)(+M)<=>H(19)+C8H12O(23)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.236e+01 1.410e+00 -2.880e-01 -7.431e-02 / + CHEB/ 2.599e+01 3.856e-01 1.443e-01 1.591e-03 / + CHEB/ -1.622e+00 1.385e-01 9.155e-02 3.911e-02 / + CHEB/ -7.191e-01 5.089e-02 3.642e-02 1.966e-02 / + CHEB/ -2.547e-01 -5.300e-03 -9.725e-04 2.051e-03 / + CHEB/ -6.583e-02 -2.179e-02 -1.168e-02 -3.284e-03 / + +! Reaction index: Chemkin #278; RMG #274 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(54), OH(18); H2O2(54), OH(18); +H2O2(54)(+M)<=>OH(18)+OH(18)(+M) 2.000e+12 0.900 48.750 +N2/1.50/ H2O(147)/7.50/ CO2(135)/1.60/ H2O2(54)/7.70/ CO(71)/2.80/ H2(63)/3.70/ O2(16)/1.20/ + LOW/ 2.490e+24 -2.300 48.750 / + TROE/ 4.200e-01 1e+30 1e+30 / + +! Reaction index: Chemkin #279; RMG #275 +! Library reaction: primaryH2O2 +hydroperoxyl(17)+hydroperoxyl(17)<=>O2(16)+H2O2(54) 1.030000e+14 0.000 11.040 +DUPLICATE +! Reaction index: Chemkin #280; RMG #275 +! Library reaction: primaryH2O2 +hydroperoxyl(17)+hydroperoxyl(17)<=>O2(16)+H2O2(54) 1.940000e+11 0.000 -1.409 +DUPLICATE + + +! Reaction index: Chemkin #281; RMG #276 +! Library reaction: primaryH2O2 +! Flux pairs: H(19), H2O2(54); hydroperoxyl(17), H2O2(54); +H(19)+hydroperoxyl(17)+M<=>H2O2(54)+M 6.000e+14 1.250 -0.270 + + +! Reaction index: Chemkin #282; RMG #277 +! Library reaction: JetSurF2.0 +! Flux pairs: C2H5(35), C2H4(30); hydroperoxyl(17), H2O2(54); +hydroperoxyl(17)+C2H5(35)<=>H2O2(54)+C2H4(30) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #283; RMG #278 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); H2O2(54), hydroperoxyl(17); +! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+2BF_radical_2(6)<=>hydroperoxyl(17)+2BF(1) 2.101100e-03 4.133 0.542 + +! Reaction index: Chemkin #284; RMG #279 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_1(4), 2BF(1); H2O2(54), hydroperoxyl(17); +! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+2BF_radical_1(4)<=>hydroperoxyl(17)+2BF(1) 2.101100e-03 4.133 0.542 + +! Reaction index: Chemkin #285; RMG #280 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); hydroperoxyl(17), H2O2(54); +! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF(1)<=>H2O2(54)+2BF_radical_3(8) 2.743820e-03 4.452 7.588 + +! Reaction index: Chemkin #286; RMG #281 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); H2O2(54), hydroperoxyl(17); +! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+2BF_radical_0(2)<=>hydroperoxyl(17)+2BF(1) 1.773900e+00 3.328 1.143 + +! Reaction index: Chemkin #287; RMG #282 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); H2O2(54), hydroperoxyl(17); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C8H11O(10)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #288; RMG #283 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); H2O2(54), hydroperoxyl(17); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C8H11O(12)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #289; RMG #284 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); H2O2(54), hydroperoxyl(17); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C8H11O(14)<=>hydroperoxyl(17)+2BF(1) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #290; RMG #285 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_3(8)<=>H2O2(54)+C8H10O(38) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #291; RMG #286 +! Library reaction: restart +! Flux pairs: NC3H7(24), C3H6(33); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+NC3H7(24)<=>H2O2(54)+C3H6(33) 2.059520e+14 -1.084 0.000 + +! Reaction index: Chemkin #292; RMG #287 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +hydroperoxyl(17)+PB8(20)<=>H2O2(54)+2BF(1) 1.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #293; RMG #288 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+PB9(21)<=>H2O2(54)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #294; RMG #289 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+PB10(22)<=>H2O2(54)+2BF(1) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #295; RMG #290 +! Library reaction: restart +! Flux pairs: OH(18), C8H13O2(55); 2BF(1), C8H13O2(55); +OH(18)+2BF(1)(+M)<=>C8H13O2(55)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.266e+01 4.069e-01 -6.832e-02 -1.429e-03 / + CHEB/ -4.795e-01 6.862e-01 -9.675e-02 -8.828e-03 / + CHEB/ -4.127e-01 4.183e-01 -2.475e-02 -1.469e-02 / + CHEB/ -2.412e-01 1.896e-01 1.744e-02 -1.092e-02 / + CHEB/ -1.204e-01 6.496e-02 2.307e-02 -3.467e-03 / + CHEB/ -5.374e-02 1.285e-02 1.554e-02 6.098e-04 / + +! Reaction index: Chemkin #296; RMG #291 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_2(6)<=>H2O2(54)+C8H10O(38) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #297; RMG #292 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O2(56); OH(18), H(19); +OH(18)+2BF(1)(+M)<=>H(19)+C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.690e+00 -1.187e+00 -1.266e-01 6.944e-04 / + CHEB/ 4.055e+00 9.140e-01 -3.525e-02 -2.882e-02 / + CHEB/ 2.455e-01 2.139e-01 6.839e-02 -9.270e-03 / + CHEB/ 7.169e-02 6.670e-03 3.991e-02 6.568e-03 / + CHEB/ 7.460e-02 3.856e-03 1.027e-02 5.559e-03 / + CHEB/ 2.017e-02 1.259e-03 3.499e-03 2.682e-03 / + +! Reaction index: Chemkin #298; RMG #293 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H13O2(55)<=>hydroperoxyl(17)+C8H12O2(56) 1.889020e+10 0.509 0.000 + +! Reaction index: Chemkin #299; RMG #294 +! Library reaction: restart +! Flux pairs: C8H13O2(55), H(19); C8H13O2(55), C8H12O2(56); +C8H13O2(55)(+M)<=>H(19)+C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.338e+00 5.574e-01 -9.750e-02 3.139e-03 / + CHEB/ 1.221e+01 8.095e-01 -8.615e-02 -1.709e-02 / + CHEB/ -3.401e-01 3.681e-01 2.146e-02 -2.050e-02 / + CHEB/ -1.767e-01 1.195e-01 4.058e-02 -6.448e-03 / + CHEB/ -8.932e-02 3.279e-02 2.344e-02 2.068e-03 / + CHEB/ -4.087e-02 1.260e-03 1.161e-02 2.901e-03 / + +! Reaction index: Chemkin #300; RMG #295 +! Library reaction: restart +! Flux pairs: C8H12O2(56), OH(18); C8H12O2(56), C8H11O(14); +C8H12O2(56)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.313e+01 1.751e+00 -1.165e-01 -3.100e-02 / + CHEB/ 3.622e+01 -6.006e-02 -2.800e-03 1.709e-02 / + CHEB/ -4.428e-01 1.491e-01 5.261e-02 -1.249e-03 / + CHEB/ -3.780e-01 1.577e-01 4.924e-02 -3.556e-03 / + CHEB/ -1.424e-01 2.366e-02 3.839e-03 -3.939e-04 / + CHEB/ -3.109e-02 -2.586e-02 -5.499e-03 3.587e-03 / + +! Reaction index: Chemkin #301; RMG #296 +! Library reaction: restart +! Flux pairs: CdCCdCCJdO(57), C5H5O(25); +CdCCdCCJdO(57)(+M)<=>C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.927e+00 -9.203e-01 -2.777e-01 3.112e-02 / + CHEB/ 1.297e+01 1.435e+00 -2.533e-01 -2.542e-02 / + CHEB/ -1.795e-01 5.513e-01 -1.512e-02 -3.754e-02 / + CHEB/ 6.416e-03 1.172e-01 2.425e-02 -8.441e-03 / + CHEB/ 5.216e-02 6.853e-03 4.541e-03 2.847e-03 / + CHEB/ 1.020e-02 -1.041e-03 -2.848e-03 1.088e-03 / + +! Reaction index: Chemkin #302; RMG #297 +! Library reaction: restart +! Flux pairs: C5H5O(46), CdCCdCCJdO(57); +C5H5O(46)(+M)<=>CdCCdCCJdO(57)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.472e-01 6.215e-01 -1.179e-01 4.793e-02 / + CHEB/ 7.613e+00 4.135e-01 -1.789e-01 2.223e-02 / + CHEB/ -2.297e-01 2.266e-01 -2.815e-02 -7.978e-03 / + CHEB/ -2.019e-01 1.319e-01 3.527e-03 -5.312e-03 / + CHEB/ -1.117e-01 6.879e-02 2.233e-03 -9.886e-03 / + CHEB/ -3.895e-02 2.731e-02 4.574e-03 -7.185e-03 / + +! Reaction index: Chemkin #303; RMG #298 +! Library reaction: restart +! Flux pairs: C5H5O(48), CdCCdCCJdO(57); +C5H5O(48)(+M)<=>CdCCdCCJdO(57)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.046e+00 6.443e-01 -1.716e-01 2.607e-02 / + CHEB/ 6.185e+00 8.454e-01 -1.970e-01 -5.718e-03 / + CHEB/ -4.006e-01 3.490e-01 -3.678e-02 -2.991e-02 / + CHEB/ -1.103e-01 9.729e-02 1.008e-02 -1.560e-02 / + CHEB/ -5.589e-02 3.493e-02 8.975e-03 -1.584e-03 / + CHEB/ -5.449e-02 2.459e-02 4.049e-03 2.220e-03 / + +! Reaction index: Chemkin #304; RMG #299 +! Library reaction: restart +! Flux pairs: 2BF(1), CHCHO(58); 2BF(1), C#CCCCC(59); +2BF(1)(+M)<=>CHCHO(58)+C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.765e+01 4.766e-01 -1.231e-01 9.444e-03 / + CHEB/ 3.382e+01 5.815e-01 -9.021e-02 -1.781e-02 / + CHEB/ -1.811e-01 3.762e-01 -4.182e-02 -1.618e-02 / + CHEB/ -1.619e-01 1.379e-01 1.478e-02 -1.502e-02 / + CHEB/ -6.230e-02 1.319e-02 2.834e-02 -6.866e-03 / + CHEB/ -6.905e-03 -2.902e-02 2.046e-02 5.237e-04 / + +! Reaction index: Chemkin #305; RMG #300 +! Library reaction: restart +! Flux pairs: C5H5O(25), C#CCCCC(59); NC3H7(24), CHCHO(58); +NC3H7(24)+C5H5O(25)(+M)<=>CHCHO(58)+C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.454e+00 -6.196e-01 -1.765e-01 3.347e-03 / + CHEB/ 1.143e+01 7.490e-01 1.764e-01 -2.549e-02 / + CHEB/ -6.111e-02 -2.556e-02 4.878e-02 2.825e-02 / + CHEB/ -1.051e-01 -1.125e-01 -3.810e-02 4.573e-03 / + CHEB/ -3.536e-02 -1.799e-02 -2.223e-02 -1.094e-02 / + CHEB/ 2.276e-04 1.842e-02 4.191e-03 -3.612e-03 / + +! Reaction index: Chemkin #306; RMG #301 +! Library reaction: restart +! Flux pairs: C8H12O(26), CHCHO(58); C8H12O(26), C#CCCCC(59); +C8H12O(26)(+M)<=>CHCHO(58)+C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.430e+01 1.016e+00 -1.914e-01 1.761e-02 / + CHEB/ 1.914e+01 8.848e-01 5.593e-02 -6.081e-02 / + CHEB/ -4.407e-01 1.447e-01 1.005e-01 2.249e-03 / + CHEB/ -1.746e-01 -7.083e-02 2.351e-02 2.454e-02 / + CHEB/ -6.468e-02 -3.963e-02 -1.440e-02 7.623e-03 / + CHEB/ -4.773e-02 1.175e-02 -9.020e-03 -4.877e-03 / + +! Reaction index: Chemkin #307; RMG #302 +! Library reaction: restart +! Flux pairs: C8H12O(23), CHCHO(58); C8H12O(23), C#CCCCC(59); +C8H12O(23)(+M)<=>CHCHO(58)+C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.265e+00 2.000e+00 -6.621e-06 2.820e-05 / + CHEB/ 9.113e+00 2.831e-04 -7.555e-05 -4.442e-05 / + CHEB/ -5.772e-02 1.370e-04 8.543e-05 -7.716e-06 / + CHEB/ -1.533e-02 -1.766e-05 3.769e-05 3.212e-05 / + CHEB/ -5.524e-03 -5.741e-05 -2.656e-05 7.164e-06 / + CHEB/ -1.988e-03 -2.956e-05 -2.798e-05 -1.466e-05 / + +! Reaction index: Chemkin #308; RMG #303 +! Library reaction: restart +! Flux pairs: C8H12O(47), CHCHO(58); C8H12O(47), C#CCCCC(59); +C8H12O(47)(+M)<=>CHCHO(58)+C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.672e+01 1.172e+00 -2.576e-01 -1.696e-02 / + CHEB/ 3.631e+01 9.604e-01 2.372e-01 -1.659e-02 / + CHEB/ -3.764e-01 -4.667e-02 5.941e-02 3.162e-02 / + CHEB/ -5.882e-02 -1.239e-01 -4.384e-02 6.598e-03 / + CHEB/ 1.693e-02 1.350e-02 -9.145e-03 -7.138e-03 / + CHEB/ -4.360e-03 2.103e-02 8.097e-03 -1.811e-03 / + +! Reaction index: Chemkin #309; RMG #304 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O2(60); OH(18), H(19); +OH(18)+2BF(1)(+M)<=>H(19)+C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.426e+00 -1.176e+00 -1.283e-01 8.820e-04 / + CHEB/ 4.225e+00 9.124e-01 -3.136e-02 -2.937e-02 / + CHEB/ 3.071e-01 2.087e-01 6.920e-02 -8.534e-03 / + CHEB/ 6.338e-02 4.883e-03 3.913e-02 6.938e-03 / + CHEB/ 5.760e-02 3.767e-03 9.789e-03 5.543e-03 / + CHEB/ 1.228e-02 1.180e-03 3.359e-03 2.623e-03 / + +! Reaction index: Chemkin #310; RMG #305 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C8H13O2(55)<=>hydroperoxyl(17)+C8H12O2(60) 4.000000e+10 -0.000 1.422 + +! Reaction index: Chemkin #311; RMG #306 +! Library reaction: restart +! Flux pairs: C8H13O2(55), H(19); C8H13O2(55), C8H12O2(60); +C8H13O2(55)(+M)<=>H(19)+C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.643e+00 5.682e-01 -9.961e-02 3.572e-03 / + CHEB/ 1.241e+01 8.143e-01 -8.365e-02 -1.798e-02 / + CHEB/ -2.844e-01 3.642e-01 2.413e-02 -2.041e-02 / + CHEB/ -1.843e-01 1.160e-01 4.123e-02 -5.904e-03 / + CHEB/ -1.055e-01 3.125e-02 2.322e-02 2.366e-03 / + CHEB/ -4.841e-02 5.275e-04 1.137e-02 2.995e-03 / + +! Reaction index: Chemkin #312; RMG #307 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(56); +C8H12O2(60)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.763e+00 8.121e-01 -1.539e-01 2.483e-03 / + CHEB/ 2.706e+00 1.071e+00 -1.058e-01 -3.266e-02 / + CHEB/ -4.527e-01 4.026e-01 4.418e-02 -1.985e-02 / + CHEB/ -2.305e-01 1.350e-01 3.494e-02 7.188e-03 / + CHEB/ -1.353e-01 7.290e-02 3.961e-03 9.910e-03 / + CHEB/ -7.844e-02 4.307e-02 -4.453e-03 4.082e-03 / + +! Reaction index: Chemkin #313; RMG #308 +! Library reaction: restart +! Flux pairs: C8H12O2(56), OH(18); C8H12O2(56), 2BF_radical_3(8); +C8H12O2(56)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.771e+01 4.075e-01 -2.394e-01 -1.459e-02 / + CHEB/ 2.436e+01 6.857e-01 7.183e-04 -4.992e-03 / + CHEB/ -5.739e-01 2.571e-01 3.497e-02 -2.574e-02 / + CHEB/ -3.093e-01 1.842e-01 3.178e-02 7.253e-04 / + CHEB/ -2.018e-01 1.134e-01 1.517e-02 5.896e-03 / + CHEB/ -1.154e-01 3.031e-02 1.129e-02 3.425e-04 / + +! Reaction index: Chemkin #314; RMG #309 +! Library reaction: restart +! Flux pairs: C8H12O2(60), OH(18); C8H12O2(60), 2BF_radical_3(8); +C8H12O2(60)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.669e+01 6.152e-01 -1.187e-01 3.610e-02 / + CHEB/ 2.351e+01 5.609e-01 -7.309e-02 -2.988e-02 / + CHEB/ -6.088e-01 2.782e-01 4.184e-02 -2.812e-02 / + CHEB/ -3.731e-01 1.698e-01 2.436e-02 -1.889e-03 / + CHEB/ -2.088e-01 9.533e-02 5.217e-03 1.853e-03 / + CHEB/ -1.005e-01 2.712e-02 9.956e-03 -7.050e-04 / + +! Reaction index: Chemkin #315; RMG #310 +! Library reaction: restart +! Flux pairs: C8H12O2(60), OH(18); C8H12O2(60), C8H11O(14); +C8H12O2(60)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.288e+01 1.645e+00 -1.777e-01 -5.584e-02 / + CHEB/ 3.598e+01 -1.229e-01 -3.594e-02 5.473e-03 / + CHEB/ -1.094e+00 1.971e-01 8.207e-02 1.153e-02 / + CHEB/ -4.838e-01 1.802e-01 6.218e-02 2.041e-03 / + CHEB/ -2.009e-01 3.653e-02 1.076e-02 2.508e-03 / + CHEB/ -1.076e-01 -6.588e-03 3.290e-03 5.444e-03 / + +! Reaction index: Chemkin #316; RMG #311 +! Library reaction: NOx2018 +! Flux pairs: CHCHO(58), CH2CO(61); H(19), H(19); +H(19)+CHCHO(58)<=>H(19)+CH2CO(61) 1.000000e+14 0.000 0.000 + +! Reaction index: Chemkin #317; RMG #312 +! Library reaction: restart +! Flux pairs: CHCHO(58), CH2CO(61); +CHCHO(58)(+M)<=>CH2CO(61)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.145e+00 1.858e+00 -8.541e-02 -3.492e-02 / + CHEB/ 1.309e+00 1.074e-01 5.972e-02 2.176e-02 / + CHEB/ -5.688e-02 6.121e-04 6.715e-04 1.806e-03 / + CHEB/ -2.009e-02 3.067e-03 5.437e-04 1.993e-04 / + CHEB/ -3.117e-02 4.750e-03 1.761e-03 6.834e-04 / + CHEB/ -3.187e-02 3.205e-03 1.199e-03 5.841e-04 / + +! Reaction index: Chemkin #318; RMG #313 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(56); +C8H12O2(62)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.265e+00 1.821e+00 -2.482e-01 -5.356e-02 / + CHEB/ -6.740e-01 7.179e-01 5.980e-02 1.558e-02 / + CHEB/ -4.011e-01 2.969e-01 -2.744e-02 1.218e-02 / + CHEB/ -1.887e-01 2.245e-01 1.463e-03 -3.573e-03 / + CHEB/ -1.264e-01 1.254e-01 1.671e-02 -3.720e-03 / + CHEB/ -8.998e-02 4.157e-02 1.350e-02 -2.370e-03 / + +! Reaction index: Chemkin #319; RMG #314 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(60); +C8H12O2(62)(+M)<=>C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.695e+00 2.344e+00 -1.817e-02 -9.283e-03 / + CHEB/ -6.766e-01 3.282e-01 -7.617e-02 2.647e-02 / + CHEB/ -3.733e-01 2.950e-01 -6.034e-02 -1.253e-02 / + CHEB/ -2.627e-01 2.117e-01 -6.769e-03 -1.001e-02 / + CHEB/ -1.580e-01 1.017e-01 7.835e-03 -5.281e-03 / + CHEB/ -8.322e-02 4.000e-02 1.171e-02 -4.287e-03 / + +! Reaction index: Chemkin #320; RMG #315 +! Library reaction: primaryH2O2 +! Flux pairs: H(19), H2(63); H(19), H2(63); +H(19)+H(19)+M<=>H2(63)+M 7.000e+17 -1.000 0.000 +N2/0.00/ H2O(147)/14.30/ H(19)/0.00/ H2(63)/0.00/ O2(16)/0.00/ + +! Reaction index: Chemkin #321; RMG #316 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), O2(16); H(19), H2(63); H(19), H2(63); +O2(16)+H(19)+H(19)<=>O2(16)+H2(63) 8.800000e+22 -1.835 0.800 + +! Reaction index: Chemkin #322; RMG #317 +! Library reaction: primaryH2O2 +! Flux pairs: H2(63), H2(63); H(19), H2(63); H(19), H2(63); +H(19)+H(19)+H2(63)<=>H2(63)+H2(63) 1.000000e+17 -0.600 0.000 + +! Reaction index: Chemkin #323; RMG #318 +! Library reaction: primaryH2O2 +! Flux pairs: N2, N2; H(19), H2(63); H(19), H2(63); +N2+H(19)+H(19)<=>N2+H2(63) 5.400000e+18 -1.300 0.000 + +! Reaction index: Chemkin #324; RMG #319 +! Library reaction: primaryH2O2 +! Flux pairs: H(19), H2(63); H(19), H(19); H(19), H(19); +H(19)+H(19)+H(19)<=>H(19)+H2(63) 3.200000e+15 0.000 0.000 + +! Reaction index: Chemkin #325; RMG #320 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(54), hydroperoxyl(17); H(19), H2(63); +H(19)+H2O2(54)<=>hydroperoxyl(17)+H2(63) 5.020000e+06 2.070 4.300 + +! Reaction index: Chemkin #326; RMG #321 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H2(63), H(19); +O2(16)+H2(63)<=>H(19)+hydroperoxyl(17) 7.400000e+05 2.430 53.500 + +! Reaction index: Chemkin #327; RMG #322 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH(18); H2(63), OH(18); +O2(16)+H2(63)<=>OH(18)+OH(18) 2.040000e+12 0.440 69.155 + +! Reaction index: Chemkin #328; RMG #323 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H2(63), hydroperoxyl(17); O2(16), hydroperoxyl(17); +O2(16)+O2(16)+H2(63)<=>hydroperoxyl(17)+hydroperoxyl(17) 2.000000e+17 0.000 25.830 + +! Reaction index: Chemkin #329; RMG #324 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+2BF_radical_0(2) 5.161410e+06 2.427 10.038 + +! Reaction index: Chemkin #330; RMG #325 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+2BF_radical_1(4) 3.148550e+06 2.326 7.471 + +! Reaction index: Chemkin #331; RMG #326 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+2BF_radical_2(6) 1.896380e+06 2.379 8.019 + +! Reaction index: Chemkin #332; RMG #327 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+2BF_radical_3(8) 5.778960e+05 2.329 4.736 + +! Reaction index: Chemkin #333; RMG #328 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(10); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+C8H11O(10) 1.660970e+09 1.752 21.928 + +! Reaction index: Chemkin #334; RMG #329 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(12); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+C8H11O(12) 1.353390e+09 1.754 21.961 + +! Reaction index: Chemkin #335; RMG #330 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(14); H(19), H2(63); +H(19)+2BF(1)<=>H2(63)+C8H11O(14) 9.872380e+08 1.833 22.200 + +! Reaction index: Chemkin #336; RMG #331 +! Library reaction: CurranPentane +! Flux pairs: C2H5(35), C2H4(30); H(19), H2(63); +H(19)+C2H5(35)<=>H2(63)+C2H4(30) 2.000000e+12 0.000 0.000 + +! Reaction index: Chemkin #337; RMG #332 +! Library reaction: JetSurF2.0 +! Flux pairs: IC3H7(43), C3H6(33); H(19), H2(63); +H(19)+IC3H7(43)<=>H2(63)+C3H6(33) 3.200000e+12 0.000 0.000 + +! Reaction index: Chemkin #338; RMG #333 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(24), C3H6(33); H(19), H2(63); +H(19)+NC3H7(24)<=>H2(63)+C3H6(33) 1.800000e+12 0.000 0.000 + +! Reaction index: Chemkin #339; RMG #334 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +H(19)+PB8(20)<=>H2(63)+2BF(1) 9.040000e+11 0.000 0.000 + +! Reaction index: Chemkin #340; RMG #335 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+PB9(21)<=>H2(63)+2BF(1) 1.191690e+10 0.568 0.000 + +! Reaction index: Chemkin #341; RMG #336 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+PB10(22)<=>H2(63)+2BF(1) 1.191690e+10 0.568 0.000 + +! Reaction index: Chemkin #342; RMG #337 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), R1_44(29); 2BF_radical_2(6), C7H8O(64); +2BF_radical_2(6)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.008e-01 9.147e-01 1.329e-01 -2.368e-02 / + CHEB/ 1.005e+01 2.110e-01 -1.363e-01 6.043e-02 / + CHEB/ -2.200e-01 2.650e-01 -9.567e-02 7.871e-03 / + CHEB/ -2.303e-01 1.767e-01 -3.077e-02 -4.034e-03 / + CHEB/ -1.319e-01 1.011e-01 -3.312e-03 -1.818e-02 / + CHEB/ -4.883e-02 3.698e-02 1.048e-02 -1.681e-02 / + +! Reaction index: Chemkin #343; RMG #338 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), R1_44(29); 2BF_radical_0(2), C7H8O(64); +2BF_radical_0(2)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.293e+00 -6.762e-01 -1.744e-01 1.362e-02 / + CHEB/ 1.291e+01 1.159e+00 -1.097e-01 1.072e-02 / + CHEB/ 2.414e-01 5.897e-01 -7.017e-02 -4.131e-02 / + CHEB/ -2.031e-01 2.850e-01 1.377e-02 -1.851e-02 / + CHEB/ -1.686e-01 9.766e-02 3.921e-02 -1.649e-02 / + CHEB/ -8.555e-02 6.522e-03 3.469e-02 -8.917e-03 / + +! Reaction index: Chemkin #344; RMG #339 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), R1_44(29); 2BF_radical_1(4), C7H8O(64); +2BF_radical_1(4)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.262e+00 3.224e-01 -1.074e-01 -2.404e-02 / + CHEB/ 1.432e+01 8.577e-01 -4.460e-02 5.502e-03 / + CHEB/ 3.180e-01 3.145e-01 -4.064e-02 1.465e-02 / + CHEB/ -1.072e-01 1.740e-01 -1.459e-05 -6.531e-03 / + CHEB/ -1.700e-01 9.611e-02 2.957e-02 -1.814e-02 / + CHEB/ -1.016e-01 1.406e-02 2.759e-02 -9.217e-03 / + +! Reaction index: Chemkin #345; RMG #340 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), R1_44(29); 2BF_radical_3(8), C7H8O(64); +2BF_radical_3(8)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.311e+00 -7.422e-01 4.968e-02 -1.356e-02 / + CHEB/ 1.676e+01 8.000e-01 -2.811e-01 4.612e-02 / + CHEB/ 1.488e-01 6.002e-01 -1.444e-01 -2.312e-02 / + CHEB/ -1.053e-01 2.826e-01 -1.137e-02 -2.546e-02 / + CHEB/ -1.124e-01 1.033e-01 2.748e-02 -2.149e-02 / + CHEB/ -8.205e-02 2.869e-02 2.276e-02 -9.151e-03 / + +! Reaction index: Chemkin #346; RMG #341 +! Library reaction: restart +! Flux pairs: C8H11O(10), R1_44(29); C8H11O(10), C7H8O(64); +C8H11O(10)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.514e+00 5.641e-01 -6.763e-02 -5.334e-02 / + CHEB/ 6.501e+00 6.527e-01 -3.022e-02 6.533e-02 / + CHEB/ 2.569e-01 3.669e-01 -5.529e-02 3.971e-03 / + CHEB/ -4.812e-02 1.315e-01 -1.406e-02 -1.105e-02 / + CHEB/ -7.745e-02 4.482e-02 1.196e-02 -2.134e-02 / + CHEB/ -7.609e-02 1.497e-02 2.521e-02 -1.413e-02 / + +! Reaction index: Chemkin #347; RMG #342 +! Library reaction: restart +! Flux pairs: C8H11O(12), R1_44(29); C8H11O(12), C7H8O(64); +C8H11O(12)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.242e-01 -2.457e-01 -1.836e-01 -5.451e-02 / + CHEB/ 7.044e+00 1.443e+00 -3.572e-02 2.917e-02 / + CHEB/ 4.896e-01 2.369e-01 -2.355e-03 1.069e-02 / + CHEB/ -1.649e-02 1.106e-01 -1.901e-02 -5.350e-03 / + CHEB/ -1.776e-01 9.717e-02 1.716e-02 -2.093e-02 / + CHEB/ -1.256e-01 2.610e-02 3.267e-02 -1.174e-02 / + +! Reaction index: Chemkin #348; RMG #343 +! Library reaction: restart +! Flux pairs: C8H11O(14), R1_44(29); C8H11O(14), C7H8O(64); +C8H11O(14)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.371e+00 -6.615e-01 4.326e-02 6.375e-03 / + CHEB/ 6.671e+00 8.999e-01 -2.675e-01 4.658e-02 / + CHEB/ 2.027e-01 6.310e-01 -9.845e-02 -3.453e-02 / + CHEB/ -1.854e-01 3.223e-01 8.469e-03 -2.652e-02 / + CHEB/ -1.902e-01 1.482e-01 2.766e-02 -1.760e-02 / + CHEB/ -1.188e-01 3.998e-02 2.682e-02 -8.053e-03 / + +! Reaction index: Chemkin #349; RMG #344 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C7H9O(40)<=>hydroperoxyl(17)+C7H8O(64) 4.000000e+10 -0.000 0.222 + +! Reaction index: Chemkin #350; RMG #345 +! Library reaction: restart +! Flux pairs: C7H9O(40), H(19); C7H9O(40), C7H8O(64); +C7H9O(40)(+M)<=>H(19)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.070e+00 9.418e-01 -2.591e-01 1.635e-02 / + CHEB/ 1.114e+01 6.169e-01 1.982e-02 -6.807e-02 / + CHEB/ -1.073e-01 1.479e-01 7.013e-02 -9.823e-03 / + CHEB/ -9.529e-02 6.772e-02 3.305e-02 5.029e-03 / + CHEB/ -8.022e-02 5.054e-02 1.588e-02 1.770e-03 / + CHEB/ -4.331e-02 1.753e-02 1.044e-02 2.304e-03 / + +! Reaction index: Chemkin #351; RMG #346 +! Library reaction: restart +! Flux pairs: C8H11O(50), R1_44(29); C8H11O(50), C7H8O(64); +C8H11O(50)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.083e+00 5.301e-01 5.605e-02 2.012e-02 / + CHEB/ 1.074e+01 3.766e-01 -1.439e-01 1.020e-02 / + CHEB/ -9.376e-02 2.826e-01 -9.814e-02 -5.297e-03 / + CHEB/ -2.129e-01 1.952e-01 -3.442e-02 -1.104e-02 / + CHEB/ -1.697e-01 1.127e-01 2.744e-03 -1.698e-02 / + CHEB/ -8.192e-02 4.199e-02 1.572e-02 -1.338e-02 / + +! Reaction index: Chemkin #352; RMG #347 +! Library reaction: restart +! Flux pairs: C8H11O(51), R1_44(29); C8H11O(51), C7H8O(64); +C8H11O(51)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.555e-01 1.047e-01 -1.728e-01 -4.405e-02 / + CHEB/ 9.698e+00 5.636e-01 -7.293e-02 1.809e-02 / + CHEB/ -1.712e-01 3.978e-01 -5.016e-02 -3.261e-04 / + CHEB/ -1.565e-01 2.531e-01 -4.702e-03 -7.809e-03 / + CHEB/ -1.076e-01 1.059e-01 9.491e-03 -1.302e-02 / + CHEB/ -6.241e-02 1.972e-02 1.358e-02 -1.066e-02 / + +! Reaction index: Chemkin #353; RMG #348 +! Library reaction: restart +! Flux pairs: C5H5O(25), C7H8O(64); C3H6(33), R1_44(29); +C3H6(33)+C5H5O(25)(+M)<=>R1_44(29)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.551e+00 -1.400e+00 -5.207e-02 -2.756e-02 / + CHEB/ 1.319e+01 8.570e-01 -1.516e-02 3.778e-02 / + CHEB/ 5.378e-01 2.597e-01 -6.731e-02 3.212e-03 / + CHEB/ 5.690e-02 1.287e-01 1.256e-04 -1.987e-02 / + CHEB/ -2.939e-02 5.614e-02 3.636e-02 -1.564e-02 / + CHEB/ -3.902e-02 -7.171e-03 2.642e-02 -4.488e-03 / + +! Reaction index: Chemkin #354; RMG #349 +! Library reaction: restart +! Flux pairs: C5H5O(25), C7H8O(64); C2H4(30), H(19); +C2H4(30)+C5H5O(25)(+M)<=>H(19)+C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.853e+00 -7.979e-01 -2.739e-01 -1.396e-02 / + CHEB/ 1.062e+01 5.270e-01 8.980e-02 -5.466e-02 / + CHEB/ 3.420e-01 6.681e-02 6.185e-02 1.504e-02 / + CHEB/ 1.023e-01 4.117e-02 2.313e-02 9.320e-03 / + CHEB/ 4.828e-02 4.456e-02 1.560e-02 1.302e-03 / + CHEB/ 1.405e-02 1.597e-02 9.413e-03 2.550e-03 / + +! Reaction index: Chemkin #355; RMG #350 +! Library reaction: restart +! Flux pairs: 2BF(1), NC3H7(24); 2BF(1), CdCCdCCJdO(57); +2BF(1)(+M)<=>NC3H7(24)+CdCCdCCJdO(57)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.746e+01 -1.557e+00 -2.261e-01 7.140e-03 / + CHEB/ 3.148e+01 8.537e-01 -3.169e-01 -1.119e-02 / + CHEB/ 6.138e-01 6.817e-01 -4.982e-02 -3.814e-02 / + CHEB/ -4.164e-01 3.398e-01 1.088e-01 -1.605e-02 / + CHEB/ -2.900e-01 3.155e-02 8.222e-02 1.846e-02 / + CHEB/ -4.535e-02 -6.053e-02 -5.220e-03 1.359e-02 / + +! Reaction index: Chemkin #356; RMG #351 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+2BF_radical_2(6)<=>C7H8O(64)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #357; RMG #352 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+2BF_radical_1(4)<=>C7H8O(64)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #358; RMG #353 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+2BF_radical_3(8)<=>C7H8O(64)+2BF(1) 2.105300e+14 -0.550 0.166 + +! Reaction index: Chemkin #359; RMG #354 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+2BF_radical_0(2)<=>C7H8O(64)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #360; RMG #355 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+C8H11O(10)<=>C7H8O(64)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #361; RMG #356 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+C8H11O(12)<=>C7H8O(64)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #362; RMG #357 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+C8H11O(14)<=>C7H8O(64)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #363; RMG #358 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C2H5(35); 2BF_radical_3(8), C6H6O(65); +2BF_radical_3(8)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.689e+00 2.161e-01 -5.847e-02 3.133e-03 / + CHEB/ 1.193e+01 3.932e-01 -1.017e-01 3.244e-03 / + CHEB/ -1.925e-01 2.948e-01 -6.473e-02 -3.296e-03 / + CHEB/ -1.504e-01 1.800e-01 -2.548e-02 -8.266e-03 / + CHEB/ -7.369e-02 8.761e-02 4.475e-04 -8.649e-03 / + CHEB/ -2.360e-02 3.303e-02 9.594e-03 -5.450e-03 / + +! Reaction index: Chemkin #364; RMG #359 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), C2H5(35); 2BF_radical_0(2), C6H6O(65); +2BF_radical_0(2)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.770e+00 -1.560e+00 -4.571e-01 -2.083e-02 / + CHEB/ 1.207e+01 1.499e+00 -3.299e-02 -1.456e-02 / + CHEB/ 2.025e-01 6.778e-01 -4.263e-02 -3.526e-02 / + CHEB/ -1.759e-01 3.590e-01 2.433e-02 -1.634e-02 / + CHEB/ -1.819e-01 1.197e-01 4.102e-02 -1.314e-02 / + CHEB/ -1.061e-01 1.420e-03 3.293e-02 -7.372e-03 / + +! Reaction index: Chemkin #365; RMG #360 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C2H5(35); 2BF_radical_1(4), C6H6O(65); +2BF_radical_1(4)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.835e+00 -4.906e-01 -4.023e-01 -5.462e-02 / + CHEB/ 1.359e+01 1.135e+00 2.957e-02 -2.615e-02 / + CHEB/ 2.220e-01 4.261e-01 -2.374e-03 1.763e-02 / + CHEB/ -8.928e-02 2.597e-01 1.270e-02 -5.093e-03 / + CHEB/ -1.836e-01 1.177e-01 3.161e-02 -1.505e-02 / + CHEB/ -1.220e-01 7.533e-03 2.735e-02 -7.236e-03 / + +! Reaction index: Chemkin #366; RMG #361 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C2H5(35); 2BF_radical_2(6), C6H6O(65); +2BF_radical_2(6)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.082e-02 2.160e-02 -1.801e-01 -4.903e-02 / + CHEB/ 8.532e+00 5.090e-01 -4.786e-02 2.326e-02 / + CHEB/ -1.637e-01 3.647e-01 -4.969e-02 6.128e-03 / + CHEB/ -1.777e-01 2.527e-01 -1.658e-02 -2.601e-03 / + CHEB/ -1.447e-01 1.194e-01 -3.944e-03 -1.042e-02 / + CHEB/ -7.641e-02 3.336e-02 5.474e-03 -1.121e-02 / + +! Reaction index: Chemkin #367; RMG #362 +! Library reaction: restart +! Flux pairs: C8H11O(10), C2H5(35); C8H11O(10), C6H6O(65); +C8H11O(10)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.113e+00 -2.768e-01 -3.706e-01 -7.985e-02 / + CHEB/ 5.529e+00 9.873e-01 5.797e-02 2.652e-02 / + CHEB/ 2.343e-01 4.657e-01 -1.622e-02 1.013e-02 / + CHEB/ -1.948e-02 2.121e-01 -2.555e-03 -8.017e-03 / + CHEB/ -9.409e-02 6.670e-02 1.394e-02 -1.725e-02 / + CHEB/ -9.843e-02 9.027e-03 2.463e-02 -1.227e-02 / + +! Reaction index: Chemkin #368; RMG #363 +! Library reaction: restart +! Flux pairs: C8H11O(12), C2H5(35); C8H11O(12), C6H6O(65); +C8H11O(12)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.517e-01 -1.124e+00 -4.449e-01 -8.329e-02 / + CHEB/ 6.269e+00 1.888e+00 1.380e-02 1.986e-03 / + CHEB/ 4.339e-01 3.470e-01 4.004e-02 6.830e-03 / + CHEB/ -2.200e-03 1.282e-01 1.816e-03 -5.095e-03 / + CHEB/ -2.005e-01 9.458e-02 1.976e-02 -1.218e-02 / + CHEB/ -1.358e-01 3.091e-02 3.163e-02 -4.318e-03 / + +! Reaction index: Chemkin #369; RMG #364 +! Library reaction: restart +! Flux pairs: C8H11O(14), C2H5(35); C8H11O(14), C6H6O(65); +C8H11O(14)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.248e+00 -1.349e+00 -2.257e-01 -2.001e-02 / + CHEB/ 6.157e+00 1.351e+00 -1.529e-01 2.331e-02 / + CHEB/ 3.067e-01 7.233e-01 -5.454e-02 -3.205e-02 / + CHEB/ -2.222e-01 2.962e-01 2.333e-02 -2.961e-02 / + CHEB/ -2.566e-01 8.517e-02 3.374e-02 -8.810e-03 / + CHEB/ -1.115e-01 2.497e-02 2.494e-02 4.175e-03 / + +! Reaction index: Chemkin #370; RMG #365 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C6H7O(36)<=>hydroperoxyl(17)+C6H6O(65) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #371; RMG #366 +! Library reaction: restart +! Flux pairs: C6H7O(36), H(19); C6H7O(36), C6H6O(65); +C6H7O(36)(+M)<=>H(19)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.115e+00 3.324e-01 -1.154e-01 1.959e-02 / + CHEB/ 9.960e+00 4.548e-01 -1.152e-01 -3.726e-03 / + CHEB/ -1.339e-01 2.671e-01 -3.581e-02 -1.735e-02 / + CHEB/ -1.258e-01 1.634e-01 -7.670e-03 -1.327e-02 / + CHEB/ -8.047e-02 7.955e-02 1.125e-02 -1.028e-02 / + CHEB/ -3.517e-02 1.736e-02 1.911e-02 -5.222e-03 / + +! Reaction index: Chemkin #372; RMG #367 +! Library reaction: restart +! Flux pairs: C6H7O(37), H(19); C6H7O(37), C6H6O(65); +C6H7O(37)(+M)<=>H(19)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.249e+00 3.208e-01 -1.121e-01 1.940e-02 / + CHEB/ 1.098e+01 4.420e-01 -1.134e-01 -2.795e-03 / + CHEB/ -6.268e-03 2.641e-01 -3.739e-02 -1.639e-02 / + CHEB/ -7.817e-02 1.642e-01 -9.795e-03 -1.275e-02 / + CHEB/ -1.141e-01 8.147e-02 9.596e-03 -1.017e-02 / + CHEB/ -8.008e-02 1.942e-02 1.827e-02 -5.502e-03 / + +! Reaction index: Chemkin #373; RMG #368 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +O2(16)+C6H7O(39)<=>hydroperoxyl(17)+C6H6O(65) 4.338000e+13 0.000 23.068 + +! Reaction index: Chemkin #374; RMG #369 +! Library reaction: restart +! Flux pairs: C6H7O(39), H(19); C6H7O(39), C6H6O(65); +C6H7O(39)(+M)<=>H(19)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.180e+00 1.804e-01 -5.402e-02 3.920e-03 / + CHEB/ 1.523e+01 3.268e-01 -9.483e-02 4.921e-03 / + CHEB/ -6.990e-02 2.388e-01 -6.175e-02 -1.288e-03 / + CHEB/ -8.705e-02 1.349e-01 -2.555e-02 -6.053e-03 / + CHEB/ -4.692e-02 5.595e-02 -2.329e-03 -6.440e-03 / + CHEB/ -1.866e-02 1.612e-02 5.229e-03 -3.948e-03 / + +! Reaction index: Chemkin #375; RMG #370 +! Library reaction: restart +! Flux pairs: C8H11O(51), C2H5(35); C8H11O(51), C6H6O(65); +C8H11O(51)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.162e-01 2.353e-01 -5.891e-02 1.828e-03 / + CHEB/ 7.905e+00 4.287e-01 -1.083e-01 -3.122e-04 / + CHEB/ -1.930e-01 3.394e-01 -7.519e-02 -6.981e-03 / + CHEB/ -1.559e-01 2.271e-01 -3.550e-02 -1.228e-02 / + CHEB/ -1.045e-01 1.229e-01 -3.131e-03 -1.347e-02 / + CHEB/ -5.656e-02 4.754e-02 1.434e-02 -1.028e-02 / + +! Reaction index: Chemkin #376; RMG #371 +! Library reaction: restart +! Flux pairs: C8H11O(50), C2H5(35); C8H11O(50), C6H6O(65); +C8H11O(50)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.462e-01 1.957e-01 -6.968e-02 -1.965e-03 / + CHEB/ 9.009e+00 4.034e-01 -1.053e-01 -7.286e-04 / + CHEB/ -6.004e-02 3.331e-01 -6.940e-02 -4.251e-03 / + CHEB/ -1.782e-01 2.277e-01 -3.434e-02 -9.687e-03 / + CHEB/ -1.730e-01 1.255e-01 -5.778e-03 -1.157e-02 / + CHEB/ -9.255e-02 5.053e-02 1.084e-02 -9.465e-03 / + +! Reaction index: Chemkin #377; RMG #372 +! Library reaction: restart +! Flux pairs: hydroperoxyl(17), C6H7O3(52); C6H6O(65), C6H7O3(52); +hydroperoxyl(17)+C6H6O(65)(+M)<=>C6H7O3(52)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.119e+00 1.015e+00 -2.467e-01 1.102e-02 / + CHEB/ 2.710e+00 6.922e-01 4.782e-02 -6.802e-02 / + CHEB/ -2.239e-02 1.528e-01 9.115e-02 -2.292e-03 / + CHEB/ -7.446e-02 6.412e-02 3.467e-02 1.155e-02 / + CHEB/ -4.469e-02 1.131e-02 1.364e-02 8.143e-03 / + CHEB/ -4.751e-03 -1.984e-02 1.967e-03 6.703e-03 / + +! Reaction index: Chemkin #378; RMG #373 +! Library reaction: restart +! Flux pairs: C5H5O(25), C6H6O(65); C3H6(33), C2H5(35); +C3H6(33)+C5H5O(25)(+M)<=>C2H5(35)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.147e+00 -2.171e+00 -3.455e-01 -6.396e-02 / + CHEB/ 1.240e+01 1.140e+00 6.434e-02 9.561e-03 / + CHEB/ 4.602e-01 3.701e-01 -2.974e-02 9.780e-03 / + CHEB/ 5.463e-02 2.179e-01 1.461e-02 -1.957e-02 / + CHEB/ -5.904e-02 7.828e-02 4.203e-02 -1.411e-02 / + CHEB/ -6.315e-02 -1.694e-02 2.805e-02 -2.509e-03 / + +! Reaction index: Chemkin #379; RMG #374 +! Library reaction: restart +! Flux pairs: C6H6O(66), C6H6O(65); +C6H6O(66)(+M)<=>C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.477e+00 2.652e+00 -6.127e-02 4.264e-03 / + CHEB/ -2.196e+00 8.952e-01 -2.537e-02 -8.564e-03 / + CHEB/ -1.121e+00 3.158e-01 3.884e-02 -4.581e-03 / + CHEB/ -4.625e-01 2.751e-02 2.131e-02 3.508e-03 / + CHEB/ -1.341e-01 -2.979e-02 -1.235e-03 1.916e-03 / + CHEB/ -1.387e-02 -1.663e-02 -4.380e-03 -7.110e-04 / + +! Reaction index: Chemkin #380; RMG #375 +! Library reaction: restart +! Flux pairs: C6H6O(65), C6H6O(66); O2(16), O2(16); +O2(16)+C6H6O(65)(+M)<=>O2(16)+C6H6O(66)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.092e+01 -3.520e-06 -2.456e-06 -1.387e-06 / + CHEB/ 3.794e+01 2.175e-06 1.517e-06 8.567e-07 / + CHEB/ 1.022e-01 3.754e-08 2.620e-08 1.479e-08 / + CHEB/ -1.577e-03 -4.060e-09 -2.833e-09 -1.599e-09 / + CHEB/ -1.170e-02 7.671e-09 5.353e-09 3.022e-09 / + CHEB/ -4.685e-03 1.703e-09 1.189e-09 6.710e-10 / + +! Reaction index: Chemkin #381; RMG #376 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_2(6)<=>C6H6O(65)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #382; RMG #377 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+2BF_radical_2(6)<=>C6H6O(65)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #383; RMG #378 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_1(4)<=>C6H6O(65)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #384; RMG #379 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+2BF_radical_1(4)<=>C6H6O(65)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #385; RMG #380 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_3(8)<=>C6H6O(65)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #386; RMG #381 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+2BF_radical_3(8)<=>C6H6O(65)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #387; RMG #382 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_0(2)<=>C6H6O(65)+2BF(1) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #388; RMG #383 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+2BF_radical_0(2)<=>C6H6O(65)+2BF(1) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #389; RMG #384 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H11O(10)<=>C6H6O(65)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #390; RMG #385 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H11O(10)<=>C6H6O(65)+2BF(1) 1.225850e+27 -4.376 2.861 + +! Reaction index: Chemkin #391; RMG #386 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H11O(12)<=>C6H6O(65)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #392; RMG #387 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H11O(12)<=>C6H6O(65)+2BF(1) 1.225850e+27 -4.376 2.878 + +! Reaction index: Chemkin #393; RMG #388 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H11O(14)<=>C6H6O(65)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #394; RMG #389 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H11O(14)<=>C6H6O(65)+2BF(1) 1.225850e+27 -4.376 2.897 + +! Reaction index: Chemkin #395; RMG #390 +! Library reaction: restart +! Flux pairs: C7H8O(67), C7H8O(64); +C7H8O(67)(+M)<=>C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.567e+00 1.890e+00 -2.023e-01 -4.934e-02 / + CHEB/ -6.369e-01 5.514e-01 3.960e-02 3.077e-02 / + CHEB/ -4.405e-01 1.974e-01 -4.696e-02 9.387e-03 / + CHEB/ -2.631e-01 1.402e-01 -8.100e-03 -2.934e-03 / + CHEB/ -1.536e-01 8.181e-02 1.680e-02 -2.315e-04 / + CHEB/ -9.337e-02 3.119e-02 1.362e-02 5.764e-04 / + +! Reaction index: Chemkin #396; RMG #391 +! Library reaction: restart +! Flux pairs: C7H8O(68), C7H8O(64); +C7H8O(68)(+M)<=>C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.996e+00 8.887e-01 -1.733e-01 2.687e-03 / + CHEB/ 2.781e+00 9.368e-01 -4.801e-02 -4.516e-02 / + CHEB/ -3.076e-01 2.287e-01 5.950e-02 -8.058e-03 / + CHEB/ -1.317e-01 4.068e-02 2.332e-02 1.313e-02 / + CHEB/ -9.240e-02 3.461e-02 -3.040e-04 7.647e-03 / + CHEB/ -6.813e-02 2.878e-02 -1.703e-03 2.571e-03 / + +! Reaction index: Chemkin #397; RMG #392 +! Library reaction: restart +! Flux pairs: C7H8O(67), C7H8O(68); +C7H8O(67)(+M)<=>C7H8O(68)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.581e+00 3.270e+00 6.230e-03 -8.519e-02 / + CHEB/ -7.664e-01 -1.580e-02 1.402e-01 6.422e-02 / + CHEB/ -2.632e-01 1.170e-01 -9.792e-02 3.663e-02 / + CHEB/ -2.365e-01 1.714e-01 -4.912e-02 -8.638e-03 / + CHEB/ -1.702e-01 8.684e-02 6.549e-03 -1.076e-02 / + CHEB/ -8.346e-02 2.101e-02 1.020e-02 -2.298e-03 / + +! Reaction index: Chemkin #398; RMG #393 +! Library reaction: restart +! Flux pairs: C7H8O(69), C7H8O(64); +C7H8O(69)(+M)<=>C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.864e+00 1.765e+00 -2.138e-01 -5.494e-02 / + CHEB/ 4.697e-01 4.508e-01 6.063e-02 2.352e-02 / + CHEB/ -4.138e-01 1.581e-01 -2.762e-02 1.500e-02 / + CHEB/ -2.573e-01 1.251e-01 -1.234e-02 2.140e-03 / + CHEB/ -1.399e-01 8.522e-02 5.223e-03 1.144e-03 / + CHEB/ -6.584e-02 3.902e-02 6.728e-03 4.961e-04 / + +! Reaction index: Chemkin #399; RMG #394 +! Library reaction: restart +! Flux pairs: C7H8O(67), C7H8O(69); +C7H8O(67)(+M)<=>C7H8O(69)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.414e+00 3.567e+00 6.956e-02 -3.338e-02 / + CHEB/ 1.130e+00 -2.257e-01 3.809e-04 1.316e-02 / + CHEB/ 2.401e-01 3.268e-01 -9.509e-02 3.672e-02 / + CHEB/ -3.233e-01 2.130e-01 -2.917e-02 -1.845e-02 / + CHEB/ -1.687e-01 2.186e-02 1.938e-02 -2.181e-02 / + CHEB/ -8.349e-03 -9.700e-04 1.099e-02 3.951e-03 / + +! Reaction index: Chemkin #400; RMG #395 +! Library reaction: restart +! Flux pairs: C7H8O(69), C7H8O(68); +C7H8O(69)(+M)<=>C7H8O(68)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.952e+00 3.226e+00 -2.034e-02 -9.444e-02 / + CHEB/ 2.903e-01 -9.288e-02 1.782e-01 4.573e-02 / + CHEB/ -3.117e-01 2.181e-02 -4.835e-02 4.842e-02 / + CHEB/ -2.654e-01 1.199e-01 -4.372e-02 1.112e-02 / + CHEB/ -1.731e-01 8.357e-02 -6.513e-03 -2.699e-03 / + CHEB/ -6.723e-02 3.049e-02 2.649e-03 -3.074e-03 / + +! Reaction index: Chemkin #401; RMG #396 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(56); +C8H12O2(70)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.935e+00 1.514e+00 -3.017e-01 -5.173e-02 / + CHEB/ 1.126e+00 8.604e-01 1.147e-01 6.273e-03 / + CHEB/ -5.544e-01 2.390e-01 -1.615e-02 1.637e-02 / + CHEB/ -2.111e-01 2.135e-01 -4.353e-03 1.641e-03 / + CHEB/ -1.572e-01 1.300e-01 5.834e-03 -1.408e-03 / + CHEB/ -9.804e-02 5.067e-02 5.680e-03 -2.003e-03 / + +! Reaction index: Chemkin #402; RMG #397 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(60); +C8H12O2(70)(+M)<=>C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.401e+00 2.142e+00 -5.212e-02 -2.029e-02 / + CHEB/ 1.098e+00 4.523e-01 -3.083e-03 3.220e-02 / + CHEB/ -5.515e-01 1.739e-01 -6.953e-02 -8.949e-04 / + CHEB/ -2.910e-01 1.804e-01 -2.560e-02 -7.478e-03 / + CHEB/ -1.874e-01 1.113e-01 -3.386e-03 -5.360e-03 / + CHEB/ -8.924e-02 5.532e-02 5.474e-03 -5.167e-03 / + +! Reaction index: Chemkin #403; RMG #398 +! Library reaction: CurranPentane +! Flux pairs: CH2CO(61), CO(71); H(19), R1_44(29); +H(19)+CH2CO(61)<=>CO(71)+R1_44(29) 7.704000e+13 -0.171 4.183 + +! Reaction index: Chemkin #404; RMG #399 +! Library reaction: CurranPentane +! Flux pairs: CH2CO(61), C2H5(35); R1_44(29), CO(71); +R1_44(29)+CH2CO(61)<=>CO(71)+C2H5(35) 4.769000e+04 2.312 9.468 + +! Reaction index: Chemkin #405; RMG #400 +! Library reaction: CurranPentane +! Flux pairs: CO(71), CdCCdCCJdO(57); C4H5-N(72), CdCCdCCJdO(57); +CO(71)+C4H5-N(72)<=>CdCCdCCJdO(57) 1.510000e+11 0.000 4.810 + +! Reaction index: Chemkin #406; RMG #401 +! Library reaction: restart +! Flux pairs: C5H5O(46), CO(71); C5H5O(46), C4H5-N(72); +C5H5O(46)(+M)<=>CO(71)+C4H5-N(72)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.546e+01 1.784e+00 -1.335e-01 -5.909e-02 / + CHEB/ 2.816e+01 9.669e-02 5.617e-02 2.116e-02 / + CHEB/ -8.800e-02 1.185e-02 9.181e-03 5.782e-03 / + CHEB/ -2.205e-01 1.604e-02 9.597e-03 3.943e-03 / + CHEB/ -1.958e-01 1.508e-02 8.738e-03 3.282e-03 / + CHEB/ -5.259e-02 4.208e-03 2.544e-03 1.069e-03 / + +! Reaction index: Chemkin #407; RMG #402 +! Library reaction: restart +! Flux pairs: C4H5(73), C4H5-N(72); +C4H5(73)(+M)<=>C4H5-N(72)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.404e+00 1.461e+00 -2.453e-01 -2.864e-02 / + CHEB/ 1.443e-02 6.233e-01 1.334e-01 -2.552e-02 / + CHEB/ -6.646e-02 4.138e-02 7.385e-02 2.370e-02 / + CHEB/ -4.658e-03 -5.992e-02 1.985e-02 1.272e-02 / + CHEB/ 6.612e-03 -3.831e-02 -3.567e-03 4.872e-03 / + CHEB/ -5.505e-03 1.288e-03 -1.234e-02 2.332e-03 / + +! Reaction index: Chemkin #408; RMG #403 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_2(6)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #409; RMG #404 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_1(4)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #410; RMG #405 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_3(8)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 5.258140e+13 -0.550 0.395 + +! Reaction index: Chemkin #411; RMG #406 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +2BF_radical_0(2)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #412; RMG #407 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(10)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #413; RMG #408 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(12)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #414; RMG #409 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H11O(14)+C8H13O2(55)<=>2BF(1)+C8H12O2(56) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #415; RMG #410 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #416; RMG #411 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #417; RMG #412 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 2.105300e+14 -0.550 0.609 + +! Reaction index: Chemkin #418; RMG #413 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #419; RMG #414 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #420; RMG #415 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #421; RMG #416 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+C8H13O2(55)<=>2BF(1)+C8H12O2(60) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #422; RMG #417 +! Library reaction: restart +! Flux pairs: C4H5-N(72), c-C4H5(74); +C4H5-N(72)(+M)<=>c-C4H5(74)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.667e+00 4.323e-01 -1.072e-01 9.631e-03 / + CHEB/ 7.036e+00 6.036e-01 -9.966e-02 -1.432e-02 / + CHEB/ -4.005e-01 2.822e-01 -5.689e-03 -1.914e-02 / + CHEB/ -1.601e-01 8.863e-02 2.111e-02 -7.638e-03 / + CHEB/ -5.792e-02 1.647e-02 1.337e-02 7.529e-04 / + CHEB/ -2.002e-02 7.417e-04 2.888e-03 2.279e-03 / + +! Reaction index: Chemkin #423; RMG #418 +! Library reaction: restart +! Flux pairs: C4H5(73), c-C4H5(74); +C4H5(73)(+M)<=>c-C4H5(74)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.110e+00 1.782e-01 -3.422e-01 -3.439e-02 / + CHEB/ 1.884e+00 1.226e+00 7.640e-02 -1.624e-02 / + CHEB/ -2.989e-01 3.397e-01 7.505e-02 4.390e-03 / + CHEB/ -2.445e-01 2.945e-02 3.644e-02 4.785e-03 / + CHEB/ -1.134e-01 -2.381e-02 5.303e-03 3.538e-03 / + CHEB/ -3.025e-02 -1.093e-02 -5.267e-03 1.304e-03 / + +! Reaction index: Chemkin #424; RMG #419 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(56); +C8H12O2(75)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.464e+00 1.455e+00 -3.088e-01 -5.172e-02 / + CHEB/ 1.700e+00 8.766e-01 1.195e-01 5.798e-03 / + CHEB/ -6.178e-01 2.328e-01 -1.214e-02 1.605e-02 / + CHEB/ -1.651e-01 2.119e-01 -3.293e-03 2.075e-03 / + CHEB/ -1.500e-01 1.298e-01 4.402e-03 -6.916e-04 / + CHEB/ -1.099e-01 5.043e-02 3.436e-03 -1.464e-03 / + +! Reaction index: Chemkin #425; RMG #420 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(60); +C8H12O2(75)(+M)<=>C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.933e+00 2.095e+00 -5.629e-02 -2.123e-02 / + CHEB/ 1.674e+00 4.788e-01 5.795e-03 3.187e-02 / + CHEB/ -6.198e-01 1.584e-01 -6.697e-02 6.720e-04 / + CHEB/ -2.490e-01 1.688e-01 -2.750e-02 -5.983e-03 / + CHEB/ -1.810e-01 1.085e-01 -6.295e-03 -4.848e-03 / + CHEB/ -1.003e-01 5.716e-02 3.072e-03 -5.393e-03 / + +! Reaction index: Chemkin #426; RMG #421 +! Library reaction: restart +! Flux pairs: C7H8O(68), C7H8O(67); O2(16), O2(16); +O2(16)+C7H8O(68)(+M)<=>O2(16)+C7H8O(67)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.018e+01 -2.013e-06 -1.404e-06 -7.928e-07 / + CHEB/ 2.953e+01 1.347e-06 9.402e-07 5.308e-07 / + CHEB/ 1.411e-01 -3.712e-08 -2.590e-08 -1.462e-08 / + CHEB/ 3.843e-02 4.204e-09 2.934e-09 1.656e-09 / + CHEB/ 1.486e-02 4.147e-09 2.894e-09 1.634e-09 / + CHEB/ 6.268e-03 8.035e-10 5.607e-10 3.165e-10 / + +! Reaction index: Chemkin #427; RMG #422 +! Library reaction: restart +! Flux pairs: C7H8O(68), C7H8O(69); O2(16), O2(16); +O2(16)+C7H8O(68)(+M)<=>O2(16)+C7H8O(69)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.625e+01 -2.012e-06 -1.404e-06 -7.928e-07 / + CHEB/ 3.250e+01 1.347e-06 9.401e-07 5.307e-07 / + CHEB/ 4.988e-01 -3.715e-08 -2.592e-08 -1.464e-08 / + CHEB/ 7.749e-02 4.208e-09 2.936e-09 1.658e-09 / + CHEB/ 1.472e-02 4.151e-09 2.897e-09 1.635e-09 / + CHEB/ 4.981e-03 8.044e-10 5.613e-10 3.169e-10 / + +! Reaction index: Chemkin #428; RMG #423 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O(46); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C5H5O(25)(+M)<=>hydroperoxyl(17)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.371e+01 -6.035e-02 -4.050e-02 -2.117e-02 / + CHEB/ 2.552e+01 3.935e-02 2.575e-02 1.275e-02 / + CHEB/ 2.989e-01 6.702e-04 7.235e-04 6.632e-04 / + CHEB/ 8.818e-02 3.478e-04 2.415e-04 1.377e-04 / + CHEB/ 2.466e-02 2.950e-04 1.998e-04 1.064e-04 / + CHEB/ 6.296e-03 1.175e-04 8.178e-05 4.583e-05 / + +! Reaction index: Chemkin #429; RMG #424 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O(26); OH(18), OH(18); +OH(18)+2BF(1)(+M)<=>OH(18)+C8H12O(26)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.260e+01 -6.105e-04 -4.258e-04 -2.402e-04 / + CHEB/ 2.548e+01 -4.628e-04 -3.227e-04 -1.819e-04 / + CHEB/ 1.956e-01 -1.429e-04 -9.964e-05 -5.613e-05 / + CHEB/ 1.138e-02 -1.387e-05 -9.653e-06 -5.421e-06 / + CHEB/ -2.001e-02 2.684e-05 1.872e-05 1.056e-05 / + CHEB/ -1.547e-02 2.963e-05 2.065e-05 1.164e-05 / + +! Reaction index: Chemkin #430; RMG #425 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O(23); OH(18), OH(18); +OH(18)+2BF(1)(+M)<=>OH(18)+C8H12O(23)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.557e+01 -5.967e-04 -4.162e-04 -2.348e-04 / + CHEB/ 2.798e+01 -4.560e-04 -3.179e-04 -1.792e-04 / + CHEB/ 5.608e-01 -1.425e-04 -9.934e-05 -5.597e-05 / + CHEB/ 5.316e-02 -1.420e-05 -9.884e-06 -5.552e-06 / + CHEB/ -1.899e-02 2.588e-05 1.805e-05 1.018e-05 / + CHEB/ -1.558e-02 2.824e-05 1.969e-05 1.109e-05 / + +! Reaction index: Chemkin #431; RMG #426 +! Library reaction: restart +! Flux pairs: IC3H7(43), C3H6(33); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +hydroperoxyl(17)+IC3H7(43)<=>H2O2(54)+C3H6(33) 4.338000e+13 0.000 5.253 + +! Reaction index: Chemkin #432; RMG #427 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(70); +C8H12O2(62)(+M)<=>C8H12O2(70)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.484e+00 3.379e+00 -4.064e-02 -1.413e-03 / + CHEB/ -9.783e-01 -3.652e-01 1.571e-02 1.330e-02 / + CHEB/ 5.691e-01 -6.715e-02 -1.183e-01 8.012e-04 / + CHEB/ 1.491e-01 3.479e-01 -7.575e-02 -1.974e-02 / + CHEB/ -1.541e-01 3.028e-01 2.929e-02 -2.650e-02 / + CHEB/ -1.460e-01 6.924e-02 7.824e-02 -4.152e-03 / + +! Reaction index: Chemkin #433; RMG #428 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(75); +C8H12O2(70)(+M)<=>C8H12O2(75)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.552e+00 2.550e+00 -1.251e-01 2.938e-02 / + CHEB/ -3.416e-01 4.694e-01 8.779e-02 -1.790e-02 / + CHEB/ -6.943e-01 6.981e-02 -4.220e-02 -1.271e-02 / + CHEB/ 5.266e-02 8.662e-02 -6.525e-02 -3.849e-03 / + CHEB/ 1.935e-01 6.208e-02 -3.616e-02 -5.802e-03 / + CHEB/ 1.400e-01 5.645e-02 -1.732e-03 -6.869e-03 / + +! Reaction index: Chemkin #434; RMG #429 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(75); +C8H12O2(62)(+M)<=>C8H12O2(75)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.449e+00 3.359e+00 -4.793e-02 -1.813e-03 / + CHEB/ -1.276e+00 -3.185e-01 2.489e-02 1.238e-02 / + CHEB/ 5.712e-01 -1.161e-01 -1.094e-01 1.219e-03 / + CHEB/ 2.436e-01 3.041e-01 -8.094e-02 -1.625e-02 / + CHEB/ -1.269e-01 3.123e-01 1.351e-02 -2.382e-02 / + CHEB/ -1.640e-01 1.036e-01 7.322e-02 -7.262e-03 / + +! Reaction index: Chemkin #435; RMG #430 +! Library reaction: restart +! Flux pairs: O2(16), C4H5O2(76); c-C4H5(74), C4H5O2(76); +O2(16)+c-C4H5(74)(+M)<=>C4H5O2(76)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.182e+01 1.123e+00 -1.695e-01 2.761e-03 / + CHEB/ -1.172e+00 7.476e-01 8.316e-02 -3.004e-02 / + CHEB/ -3.610e-01 1.221e-01 5.252e-02 5.512e-03 / + CHEB/ -2.692e-02 -2.893e-02 4.091e-03 5.478e-03 / + CHEB/ 3.667e-02 -2.210e-02 -5.629e-03 3.756e-04 / + CHEB/ 1.705e-02 -2.616e-03 -1.598e-03 -3.890e-04 / + +! Reaction index: Chemkin #436; RMG #431 +! Library reaction: restart +! Flux pairs: C8H12O2(70), OH(18); C8H12O2(70), 2BF_radical_3(8); +C8H12O2(70)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.389e+00 6.841e-01 -1.245e-01 3.360e-02 / + CHEB/ 1.509e+01 6.400e-01 -6.506e-02 -3.521e-02 / + CHEB/ -2.574e-01 2.926e-01 5.648e-02 -2.642e-02 / + CHEB/ -2.774e-01 1.606e-01 3.191e-02 2.138e-03 / + CHEB/ -1.860e-01 8.170e-02 8.496e-03 3.181e-03 / + CHEB/ -9.305e-02 1.312e-02 1.184e-02 -8.719e-04 / + +! Reaction index: Chemkin #437; RMG #432 +! Library reaction: restart +! Flux pairs: C8H12O2(70), OH(18); C8H12O2(70), C8H11O(14); +C8H12O2(70)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.378e+01 1.679e+00 -1.657e-01 -5.490e-02 / + CHEB/ 2.717e+01 -8.696e-02 -2.431e-02 5.989e-03 / + CHEB/ -8.374e-01 1.883e-01 8.060e-02 1.273e-02 / + CHEB/ -4.005e-01 1.620e-01 6.027e-02 4.594e-03 / + CHEB/ -1.750e-01 2.586e-02 1.005e-02 3.902e-03 / + CHEB/ -9.667e-02 -1.216e-02 1.238e-03 5.308e-03 / + +! Reaction index: Chemkin #438; RMG #433 +! Library reaction: restart +! Flux pairs: C8H12O2(75), OH(18); C8H12O2(75), 2BF_radical_3(8); +C8H12O2(75)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.273e+00 6.751e-01 -1.238e-01 3.393e-02 / + CHEB/ 1.589e+01 6.306e-01 -6.632e-02 -3.451e-02 / + CHEB/ -2.158e-01 2.919e-01 5.449e-02 -2.676e-02 / + CHEB/ -2.262e-01 1.626e-01 3.105e-02 1.540e-03 / + CHEB/ -1.979e-01 8.381e-02 8.179e-03 3.024e-03 / + CHEB/ -1.144e-01 1.500e-02 1.166e-02 -8.403e-04 / + +! Reaction index: Chemkin #439; RMG #434 +! Library reaction: restart +! Flux pairs: C8H12O2(75), OH(18); C8H12O2(75), C8H11O(14); +C8H12O2(75)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.477e+01 1.675e+00 -1.673e-01 -5.505e-02 / + CHEB/ 2.803e+01 -9.119e-02 -2.573e-02 5.902e-03 / + CHEB/ -7.839e-01 1.898e-01 8.092e-02 1.260e-02 / + CHEB/ -3.489e-01 1.644e-01 6.062e-02 4.296e-03 / + CHEB/ -1.876e-01 2.716e-02 1.018e-02 3.751e-03 / + CHEB/ -1.184e-01 -1.155e-02 1.498e-03 5.345e-03 / + +! Reaction index: Chemkin #440; RMG #435 +! Library reaction: restart +! Flux pairs: C8H12O2(62), OH(18); C8H12O2(62), 2BF_radical_3(8); +C8H12O2(62)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.521e+00 7.293e-01 -1.289e-01 3.191e-02 / + CHEB/ 1.123e+01 6.830e-01 -5.779e-02 -3.879e-02 / + CHEB/ -3.266e-01 2.900e-01 6.656e-02 -2.413e-02 / + CHEB/ -1.524e-01 1.472e-01 3.541e-02 5.424e-03 / + CHEB/ -9.852e-02 6.999e-02 9.558e-03 3.782e-03 / + CHEB/ -7.759e-02 4.357e-03 1.236e-02 -1.102e-03 / + +! Reaction index: Chemkin #441; RMG #436 +! Library reaction: restart +! Flux pairs: C8H12O2(62), OH(18); C8H12O2(62), C8H11O(14); +C8H12O2(62)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.937e+01 1.700e+00 -1.581e-01 -5.406e-02 / + CHEB/ 2.299e+01 -6.772e-02 -1.773e-02 6.433e-03 / + CHEB/ -9.630e-01 1.796e-01 7.824e-02 1.324e-02 / + CHEB/ -2.724e-01 1.495e-01 5.817e-02 5.950e-03 / + CHEB/ -8.319e-02 2.005e-02 9.405e-03 4.572e-03 / + CHEB/ -8.082e-02 -1.460e-02 -1.614e-05 5.004e-03 / + +! Reaction index: Chemkin #442; RMG #437 +! Library reaction: CurranPentane +! Flux pairs: O2(16), C2H5O2(77); C2H5(35), C2H5O2(77); +O2(16)+C2H5(35)<=>C2H5O2(77) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 3.398e+53 -13.900 9.279 / + PLOG/ 1.000000 9.362e+59 -15.280 14.240 / + PLOG/ 10.000000 1.262e+60 -14.910 16.240 / + +! Reaction index: Chemkin #443; RMG #438 +! Library reaction: CurranPentane +! Flux pairs: C2H5O2(77), hydroperoxyl(17); C2H5O2(77), C2H4(30); +C2H5O2(77)<=>hydroperoxyl(17)+C2H4(30) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 1.782e+32 -7.100 32.840 / + PLOG/ 1.000000 2.701e+37 -8.470 35.840 / + PLOG/ 10.000000 1.980e+38 -8.460 37.900 / + +! Reaction index: Chemkin #444; RMG #439 +! Library reaction: restart +! Flux pairs: [CH]1C2CC12(78), C4H5-N(72); +[CH]1C2CC12(78)(+M)<=>C4H5-N(72)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.844e+00 2.343e-01 -1.706e-01 4.883e-02 / + CHEB/ 5.665e+00 1.829e+00 1.782e-01 -8.089e-02 / + CHEB/ -3.983e-02 1.037e-01 -3.865e-02 -1.594e-02 / + CHEB/ -1.439e-01 -2.008e-01 -3.262e-02 2.769e-02 / + CHEB/ -1.681e-02 1.565e-03 2.406e-02 1.422e-02 / + CHEB/ -1.395e-02 3.406e-02 4.501e-04 -9.184e-03 / + +! Reaction index: Chemkin #445; RMG #440 +! Library reaction: restart +! Flux pairs: C4H5(73), [CH]1C2CC12(78); +C4H5(73)(+M)<=>[CH]1C2CC12(78)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.083e+00 1.472e+00 2.444e-01 6.634e-02 / + CHEB/ 4.593e+00 1.650e+00 -2.523e-02 -1.596e-01 / + CHEB/ -4.176e-01 -3.657e-01 -3.609e-02 1.230e-01 / + CHEB/ -1.539e-01 -8.922e-02 4.986e-02 1.792e-02 / + CHEB/ -4.607e-02 1.429e-02 -1.145e-02 -1.297e-02 / + CHEB/ -3.416e-02 2.556e-02 -1.163e-02 -1.173e-03 / + +! Reaction index: Chemkin #446; RMG #441 +! Library reaction: restart +! Flux pairs: [CH]1C2CC12(78), c-C4H5(74); +[CH]1C2CC12(78)(+M)<=>c-C4H5(74)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.179e+00 7.850e-01 -2.012e-01 1.384e-02 / + CHEB/ 3.802e+00 6.785e-01 -4.164e-02 -5.032e-02 / + CHEB/ -4.162e-01 1.900e-01 2.309e-02 -1.054e-02 / + CHEB/ -1.605e-01 9.180e-03 2.216e-02 6.388e-03 / + CHEB/ -5.129e-02 2.371e-04 9.636e-03 5.786e-03 / + CHEB/ -1.830e-02 1.437e-02 4.617e-03 2.216e-03 / + +! Reaction index: Chemkin #447; RMG #442 +! Library reaction: restart +! Flux pairs: C8H12O2(56), C8H12O2(79); +C8H12O2(56)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.123e+01 2.441e+00 1.014e-03 1.223e-02 / + CHEB/ 1.703e+01 5.051e-01 -6.772e-02 1.377e-02 / + CHEB/ -2.960e-01 3.315e-01 -4.023e-02 -1.586e-02 / + CHEB/ -2.169e-01 1.759e-01 -9.469e-03 -1.300e-02 / + CHEB/ -1.494e-01 9.128e-02 9.000e-03 -7.835e-03 / + CHEB/ -8.720e-02 4.186e-02 1.405e-02 -3.164e-03 / + +! Reaction index: Chemkin #448; RMG #443 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(79); +C8H12O2(60)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.067e+01 2.026e+00 -2.154e-01 -4.988e-02 / + CHEB/ 1.639e+01 6.947e-01 1.584e-02 2.412e-02 / + CHEB/ -3.606e-01 3.277e-01 -2.503e-02 -1.976e-03 / + CHEB/ -2.586e-01 2.189e-01 1.629e-02 -7.424e-03 / + CHEB/ -1.450e-01 1.132e-01 2.576e-02 -2.499e-03 / + CHEB/ -8.593e-02 3.433e-02 1.503e-02 -3.997e-04 / + +! Reaction index: Chemkin #449; RMG #444 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(79); +C8H12O2(70)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.277e+00 2.132e+00 -2.135e-01 -4.593e-02 / + CHEB/ 8.587e+00 8.137e-01 1.345e-02 2.461e-02 / + CHEB/ 9.937e-02 3.584e-01 -1.609e-02 -8.674e-03 / + CHEB/ -1.754e-01 2.084e-01 2.983e-02 -1.051e-02 / + CHEB/ -1.403e-01 9.744e-02 3.189e-02 -7.243e-04 / + CHEB/ -8.954e-02 2.524e-02 1.378e-02 2.460e-03 / + +! Reaction index: Chemkin #450; RMG #445 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(79); +C8H12O2(75)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.036e+00 2.118e+00 -2.137e-01 -4.650e-02 / + CHEB/ 9.295e+00 7.997e-01 1.393e-02 2.465e-02 / + CHEB/ 1.308e-01 3.564e-01 -1.765e-02 -7.669e-03 / + CHEB/ -1.199e-01 2.109e-01 2.781e-02 -1.023e-02 / + CHEB/ -1.496e-01 9.974e-02 3.128e-02 -1.119e-03 / + CHEB/ -1.097e-01 2.630e-02 1.416e-02 2.083e-03 / + +! Reaction index: Chemkin #451; RMG #446 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(79); +C8H12O2(62)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.261e-02 2.209e+00 -2.123e-01 -4.268e-02 / + CHEB/ 5.316e+00 8.748e-01 1.007e-02 2.358e-02 / + CHEB/ 4.912e-02 3.579e-01 -5.976e-03 -1.431e-02 / + CHEB/ -8.030e-02 1.910e-01 4.059e-02 -1.083e-02 / + CHEB/ -6.409e-02 8.627e-02 3.334e-02 2.114e-03 / + CHEB/ -7.909e-02 2.031e-02 1.093e-02 4.007e-03 / + +! Reaction index: Chemkin #452; RMG #447 +! Library reaction: restart +! Flux pairs: C2H2O(80), CHCHO(58); +C2H2O(80)(+M)<=>CHCHO(58)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.569e+00 2.227e+00 9.343e-02 4.114e-02 / + CHEB/ 2.302e-01 -6.542e-02 -1.132e-01 -3.701e-02 / + CHEB/ 1.990e-01 6.184e-02 -2.754e-02 -1.236e-02 / + CHEB/ 2.734e-02 5.938e-02 -3.801e-03 -1.632e-03 / + CHEB/ -4.133e-02 3.516e-02 1.655e-03 5.964e-04 / + CHEB/ -4.420e-02 1.586e-02 2.194e-03 4.491e-04 / + +! Reaction index: Chemkin #453; RMG #448 +! Library reaction: restart +! Flux pairs: C2H2O(80), CH2CO(61); +C2H2O(80)(+M)<=>CH2CO(61)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.779e+00 2.019e+00 -1.187e-02 -3.620e-03 / + CHEB/ -4.600e-01 5.322e-02 -1.012e-02 -2.171e-04 / + CHEB/ -1.660e-01 4.088e-02 -9.320e-03 -1.272e-03 / + CHEB/ -9.082e-02 2.969e-02 -5.279e-03 -8.019e-04 / + CHEB/ -4.890e-02 1.863e-02 -2.138e-03 -4.933e-04 / + CHEB/ -2.246e-02 1.007e-02 -3.243e-04 -3.020e-04 / + +! Reaction index: Chemkin #454; RMG #449 +! Library reaction: restart +! Flux pairs: C7H8O(64), C7H8O(81); +C7H8O(64)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.712e+00 -7.314e-02 -2.079e-01 -5.269e-02 / + CHEB/ 1.295e+01 5.905e-01 1.685e-02 2.427e-02 / + CHEB/ -6.588e-02 2.353e-01 -6.637e-02 2.286e-03 / + CHEB/ -1.627e-01 1.714e-01 -2.089e-02 -6.946e-03 / + CHEB/ -1.167e-01 1.024e-01 9.406e-03 -2.063e-03 / + CHEB/ -7.220e-02 4.235e-02 1.050e-02 -2.063e-04 / + +! Reaction index: Chemkin #455; RMG #450 +! Library reaction: restart +! Flux pairs: C7H8O(67), C7H8O(81); +C7H8O(67)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.126e+00 1.622e+00 3.904e-02 -5.461e-02 / + CHEB/ 1.903e+00 3.968e-01 -2.785e-02 5.794e-02 / + CHEB/ -2.681e-01 5.082e-01 -8.867e-02 9.859e-03 / + CHEB/ -3.820e-01 2.345e-01 4.171e-03 -4.130e-02 / + CHEB/ -1.562e-01 7.457e-02 4.968e-02 -6.270e-03 / + CHEB/ -6.819e-02 7.419e-03 1.576e-02 7.898e-03 / + +! Reaction index: Chemkin #456; RMG #451 +! Library reaction: restart +! Flux pairs: C7H8O(68), C7H8O(81); +C7H8O(68)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.641e+00 1.339e+00 6.787e-03 -8.185e-02 / + CHEB/ 1.112e+01 1.027e-01 1.211e-01 7.094e-02 / + CHEB/ -1.827e-01 2.051e-01 -1.019e-01 3.387e-02 / + CHEB/ -2.763e-01 2.110e-01 -3.671e-02 -1.168e-02 / + CHEB/ -1.988e-01 9.439e-02 2.098e-02 -1.015e-02 / + CHEB/ -9.988e-02 1.828e-02 1.951e-02 1.370e-04 / + +! Reaction index: Chemkin #457; RMG #452 +! Library reaction: restart +! Flux pairs: C7H8O(69), C7H8O(81); +C7H8O(69)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.697e+00 1.648e+00 6.274e-02 -3.738e-02 / + CHEB/ 3.277e+00 4.225e-02 -1.636e-02 2.419e-02 / + CHEB/ 1.310e-01 4.823e-01 -8.503e-02 3.469e-02 / + CHEB/ -4.261e-01 2.505e-01 -1.015e-02 -2.647e-02 / + CHEB/ -2.030e-01 5.587e-02 3.431e-02 -1.846e-02 / + CHEB/ -4.304e-02 1.874e-02 2.266e-02 7.090e-03 / + +! Reaction index: Chemkin #458; RMG #453 +! Library reaction: restart +! Flux pairs: C5H5O3(82), O2(16); C5H5O3(82), C5H5O(25); +C5H5O3(82)(+M)<=>O2(16)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.322e+00 -1.769e-01 -3.711e-01 -5.263e-03 / + CHEB/ 3.092e+00 1.228e+00 -1.284e-02 -5.349e-02 / + CHEB/ -1.115e-01 2.986e-01 5.797e-02 -8.923e-03 / + CHEB/ -8.514e-02 1.127e-01 3.890e-02 -5.110e-03 / + CHEB/ -5.419e-02 5.862e-02 2.493e-02 -1.590e-03 / + CHEB/ -3.546e-02 1.076e-02 1.322e-02 1.634e-03 / + +! Reaction index: Chemkin #459; RMG #454 +! Library reaction: restart +! Flux pairs: C5H5O3(82), C5H5O3(28); +C5H5O3(82)(+M)<=>C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.899e+00 1.499e+00 -3.362e-01 9.083e-03 / + CHEB/ 1.903e+00 1.173e+00 -3.872e-02 -5.586e-02 / + CHEB/ -4.293e-01 4.302e-01 2.971e-02 -1.181e-02 / + CHEB/ -2.607e-01 1.918e-01 2.097e-02 -4.483e-03 / + CHEB/ -1.446e-01 8.159e-02 1.734e-02 -2.530e-03 / + CHEB/ -5.739e-02 1.362e-02 1.309e-02 -1.655e-04 / + +! Reaction index: Chemkin #460; RMG #455 +! Library reaction: restart +! Flux pairs: C5H5O3(82), C5H5O3(31); +C5H5O3(82)(+M)<=>C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.722e+01 3.972e+00 -1.927e-02 -1.062e-02 / + CHEB/ 2.533e+01 -1.033e-02 -7.084e-03 -3.867e-03 / + CHEB/ -1.392e+00 9.548e-04 6.378e-04 3.295e-04 / + CHEB/ -4.233e-01 7.850e-03 5.335e-03 2.859e-03 / + CHEB/ -4.036e-01 7.474e-03 5.077e-03 2.717e-03 / + CHEB/ -2.315e-01 2.127e-03 1.437e-03 7.606e-04 / + +! Reaction index: Chemkin #461; RMG #456 +! Library reaction: restart +! Flux pairs: C5H5O3(42), C5H5O3(82); +C5H5O3(42)(+M)<=>C5H5O3(82)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.298e+01 3.959e+00 -2.809e-02 -1.525e-02 / + CHEB/ 2.522e+01 -2.552e-02 -1.725e-02 -9.149e-03 / + CHEB/ -1.673e+00 6.703e-04 4.831e-04 2.869e-04 / + CHEB/ -6.528e-01 1.635e-02 1.100e-02 5.782e-03 / + CHEB/ -2.427e-01 1.510e-02 1.008e-02 5.206e-03 / + CHEB/ -2.451e-02 4.861e-03 3.165e-03 1.551e-03 / + +! Reaction index: Chemkin #462; RMG #457 +! Library reaction: 2BF_kinetics_wo_rotors +! Flux pairs: 2BF(1), 2BF_radical_0(2); R1_44(29), P1_44(83); +R1_44(29)+2BF(1)<=>P1_44(83)+2BF_radical_0(2) 5.953140e-05 4.904 7.786 + +! Reaction index: Chemkin #463; RMG #458 +! Library reaction: CurranPentane +! Flux pairs: H(19), P1_44(83); R1_44(29), P1_44(83); +H(19)+R1_44(29)(+M)<=>P1_44(83)(+M) 1.270e+16 -0.630 0.383 +P1_44(83)/2.00/ H2O(147)/6.00/ CO2(135)/2.00/ CO(71)/1.50/ H2(63)/2.00/ + LOW/ 2.477e+33 -4.760 2.440 / + TROE/ 7.830e-01 74 2.94e+03 6.96e+03 / + +! Reaction index: Chemkin #464; RMG #459 +! Library reaction: CurranPentane +! Flux pairs: P1_44(83), R1_44(29); H(19), H2(63); +H(19)+P1_44(83)<=>H2(63)+R1_44(29) 6.140000e+05 2.500 9.587 + +! Reaction index: Chemkin #465; RMG #460 +! Library reaction: CurranPentane +! Flux pairs: P1_44(83), R1_44(29); hydroperoxyl(17), H2O2(54); +hydroperoxyl(17)+P1_44(83)<=>H2O2(54)+R1_44(29) 1.695000e+01 3.740 21.010 + +! Reaction index: Chemkin #466; RMG #461 +! Library reaction: CurranPentane +! Flux pairs: R1_44(29), P1_44(83); hydroperoxyl(17), O2(16); +hydroperoxyl(17)+R1_44(29)<=>O2(16)+P1_44(83) 1.160000e+05 2.230 -3.022 + +! Reaction index: Chemkin #467; RMG #462 +! Library reaction: CurranPentane +! Flux pairs: C2H5(35), C2H4(30); R1_44(29), P1_44(83); +R1_44(29)+C2H5(35)<=>P1_44(83)+C2H4(30) 1.180000e+04 2.450 -2.921 + +! Reaction index: Chemkin #468; RMG #463 +! Library reaction: JetSurF2.0 +! Flux pairs: IC3H7(43), C3H6(33); R1_44(29), P1_44(83); +R1_44(29)+IC3H7(43)<=>P1_44(83)+C3H6(33) 2.200000e+14 -0.680 0.000 + +! Reaction index: Chemkin #469; RMG #464 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(24), C3H6(33); R1_44(29), P1_44(83); +R1_44(29)+NC3H7(24)<=>P1_44(83)+C3H6(33) 1.100000e+13 0.000 0.000 + +! Reaction index: Chemkin #470; RMG #465 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); R1_44(29), P1_44(83); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +R1_44(29)+2BF(1)<=>P1_44(83)+2BF_radical_2(6) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #471; RMG #466 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); R1_44(29), P1_44(83); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +R1_44(29)+2BF(1)<=>P1_44(83)+2BF_radical_1(4) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #472; RMG #467 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); P1_44(83), R1_44(29); +! From training reaction 830 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(83)+2BF_radical_3(8)<=>R1_44(29)+2BF(1) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #473; RMG #468 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); P1_44(83), R1_44(29); +! From training reaction 844 used for C_methane;Cd_rad/Cd +! Exact match found for rate rule [C_methane;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(83)+C8H11O(10)<=>R1_44(29)+2BF(1) 1.032000e-02 4.340 13.400 + +! Reaction index: Chemkin #474; RMG #469 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); P1_44(83), R1_44(29); +! From training reaction 844 used for C_methane;Cd_rad/Cd +! Exact match found for rate rule [C_methane;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(83)+C8H11O(12)<=>R1_44(29)+2BF(1) 1.032000e-02 4.340 13.400 + +! Reaction index: Chemkin #475; RMG #470 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); P1_44(83), R1_44(29); +! Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(83)+C8H11O(14)<=>R1_44(29)+2BF(1) 2.203580e-02 4.340 9.811 + +! Reaction index: Chemkin #476; RMG #471 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +R1_44(29)+PB8(20)<=>P1_44(83)+2BF(1) 3.543620e+12 -0.187 0.000 + +! Reaction index: Chemkin #477; RMG #472 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+PB9(21)<=>P1_44(83)+2BF(1) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #478; RMG #473 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+PB10(22)<=>P1_44(83)+2BF(1) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #479; RMG #474 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H(19)+2BF_radical_3(8)<=>H2(63)+C8H10O(38) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #480; RMG #475 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+2BF_radical_2(6)<=>H2(63)+C8H10O(38) 1.191690e+10 0.568 0.000 + +! Reaction index: Chemkin #481; RMG #476 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R +hydroperoxyl(17)+C8H13O2(55)<=>H2O2(54)+C8H12O2(56) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #482; RMG #477 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C8H13O2(55)<=>H2O2(54)+C8H12O2(60) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #483; RMG #478 +! Library reaction: restart +! Flux pairs: C2H4(30), C8H10O(38); C6H6O(65), C8H10O(38); +C2H4(30)+C6H6O(65)(+M)<=>C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.677e+01 2.177e-01 -3.259e-01 -5.203e-02 / + CHEB/ 1.777e+01 1.297e+00 5.762e-02 -1.627e-02 / + CHEB/ -5.535e-01 4.011e-01 9.787e-02 -2.963e-03 / + CHEB/ -2.990e-01 -1.735e-02 6.502e-02 9.568e-03 / + CHEB/ -8.245e-02 -8.131e-02 8.410e-03 1.200e-02 / + CHEB/ -2.077e-02 -2.592e-02 -1.307e-02 3.578e-03 / + +! Reaction index: Chemkin #484; RMG #479 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C6H7O(36)<=>H2O2(54)+C6H6O(65) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #485; RMG #480 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +hydroperoxyl(17)+C6H7O(39)<=>H2O2(54)+C6H6O(65) 2.169000e+13 0.000 8.361 + +! Reaction index: Chemkin #486; RMG #481 +! Library reaction: restart +! Flux pairs: C8H12O2(84), C8H12O2(56); +C8H12O2(84)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.020e-01 -2.356e-01 -3.303e-01 -2.794e-02 / + CHEB/ 9.084e+00 1.233e+00 -6.269e-03 -3.811e-02 / + CHEB/ -3.901e-01 5.342e-01 -2.204e-02 1.346e-02 / + CHEB/ -2.331e-01 3.024e-01 -4.866e-03 -5.700e-03 / + CHEB/ -1.470e-01 1.463e-01 1.688e-02 -6.587e-03 / + CHEB/ -1.050e-01 4.967e-02 1.150e-02 7.039e-04 / + +! Reaction index: Chemkin #487; RMG #482 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(84); +C8H12O2(60)(+M)<=>C8H12O2(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.043e-01 5.786e-01 -8.486e-02 -2.230e-02 / + CHEB/ 8.330e+00 6.285e-01 -1.110e-01 1.905e-02 / + CHEB/ -4.096e-01 4.971e-01 -9.473e-02 -6.837e-03 / + CHEB/ -3.166e-01 3.002e-01 -1.808e-02 -2.071e-02 / + CHEB/ -1.806e-01 1.256e-01 1.431e-02 -7.992e-03 / + CHEB/ -9.590e-02 4.760e-02 1.015e-02 3.680e-04 / + +! Reaction index: Chemkin #488; RMG #483 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(84); +C8H12O2(70)(+M)<=>C8H12O2(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.033e+00 6.797e-01 -1.219e-01 -1.876e-02 / + CHEB/ 2.719e+00 1.098e+00 -1.447e-01 1.656e-02 / + CHEB/ -1.991e-01 5.481e-01 -8.571e-02 -2.862e-02 / + CHEB/ -2.161e-01 2.773e-01 2.251e-02 -1.820e-02 / + CHEB/ -1.722e-01 7.994e-02 2.883e-02 2.750e-03 / + CHEB/ -1.052e-01 2.256e-02 7.566e-03 5.771e-03 / + +! Reaction index: Chemkin #489; RMG #484 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(84); +C8H12O2(75)(+M)<=>C8H12O2(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.510e+00 6.277e-01 -1.217e-01 -1.981e-02 / + CHEB/ 3.282e+00 1.095e+00 -1.343e-01 1.789e-02 / + CHEB/ -2.074e-01 5.306e-01 -9.132e-02 -2.615e-02 / + CHEB/ -1.461e-01 2.838e-01 1.553e-02 -1.880e-02 / + CHEB/ -1.756e-01 9.018e-02 2.820e-02 8.405e-04 / + CHEB/ -1.280e-01 2.528e-02 8.895e-03 5.367e-03 / + +! Reaction index: Chemkin #490; RMG #485 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(84); +C8H12O2(62)(+M)<=>C8H12O2(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.817e+00 9.074e-01 -1.244e-01 -6.495e-03 / + CHEB/ 6.405e-01 1.149e+00 -1.982e-01 -7.845e-04 / + CHEB/ -2.980e-01 6.078e-01 -3.160e-02 -3.904e-02 / + CHEB/ -1.782e-01 2.062e-01 4.611e-02 -8.181e-03 / + CHEB/ -8.463e-02 4.357e-02 2.264e-02 9.971e-03 / + CHEB/ -8.907e-02 1.976e-02 4.795e-03 3.459e-03 / + +! Reaction index: Chemkin #491; RMG #486 +! Library reaction: restart +! Flux pairs: C8H12O2(84), C8H12O2(79); +C8H12O2(84)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.288e+01 7.509e-01 -3.515e-01 -4.046e-02 / + CHEB/ 1.763e+01 1.535e+00 -5.724e-02 -1.522e-02 / + CHEB/ -2.861e-01 5.203e-01 2.402e-02 -2.421e-02 / + CHEB/ -1.180e-01 1.553e-01 5.054e-02 5.293e-03 / + CHEB/ -6.040e-02 5.052e-02 2.406e-02 1.115e-02 / + CHEB/ -1.012e-01 2.203e-02 7.820e-03 -1.348e-05 / + +! Reaction index: Chemkin #492; RMG #487 +! Library reaction: restart +! Flux pairs: C8H12O2(84), OH(18); C8H12O2(84), 2BF_radical_3(8); +C8H12O2(84)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.838e+01 -2.899e-01 -3.547e-01 3.759e-02 / + CHEB/ 2.411e+01 1.223e+00 -1.065e-03 -8.848e-02 / + CHEB/ -5.812e-01 3.068e-01 1.051e-01 -1.226e-02 / + CHEB/ -1.966e-01 7.469e-02 2.430e-02 1.903e-02 / + CHEB/ -1.288e-01 6.351e-02 -1.001e-02 4.045e-03 / + CHEB/ -1.399e-01 4.251e-02 7.271e-03 -5.307e-03 / + +! Reaction index: Chemkin #493; RMG #488 +! Library reaction: restart +! Flux pairs: C8H12O2(84), OH(18); C8H12O2(84), C8H11O(14); +C8H12O2(84)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.443e+01 1.224e+00 -3.765e-01 -1.009e-01 / + CHEB/ 3.610e+01 1.939e-01 1.025e-01 2.162e-02 / + CHEB/ -1.214e+00 1.586e-01 8.212e-02 2.568e-02 / + CHEB/ -3.646e-01 1.280e-01 3.677e-02 -1.407e-03 / + CHEB/ -1.529e-01 4.316e-02 7.500e-03 -2.385e-03 / + CHEB/ -1.642e-01 1.959e-02 1.286e-02 5.373e-03 / + +! Reaction index: Chemkin #494; RMG #489 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(56); +C8H12O2(85)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.710e+00 -1.767e+00 -3.752e-01 -3.450e-02 / + CHEB/ 1.185e+01 1.664e+00 -9.081e-02 -1.049e-02 / + CHEB/ -2.479e-01 6.882e-01 -6.035e-02 7.395e-03 / + CHEB/ -4.144e-01 2.989e-01 1.816e-02 -1.654e-02 / + CHEB/ -1.837e-01 1.022e-01 3.775e-02 -3.844e-03 / + CHEB/ -6.863e-02 3.446e-02 9.964e-03 5.391e-03 / + +! Reaction index: Chemkin #495; RMG #490 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(85); +C8H12O2(60)(+M)<=>C8H12O2(85)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.212e+00 -1.149e+00 -1.060e-01 -4.662e-03 / + CHEB/ 1.126e+01 1.068e+00 -1.598e-01 3.754e-02 / + CHEB/ -5.062e-01 6.664e-01 -5.354e-02 -1.589e-02 / + CHEB/ -7.018e-01 2.637e-01 5.015e-02 -1.925e-02 / + CHEB/ -3.480e-01 5.376e-02 4.295e-02 1.208e-03 / + CHEB/ -1.261e-01 2.124e-02 3.864e-03 5.085e-03 / + +! Reaction index: Chemkin #496; RMG #491 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(85); +C8H12O2(70)(+M)<=>C8H12O2(85)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.568e+00 -9.067e-01 -1.469e-01 9.835e-04 / + CHEB/ 4.487e+00 1.552e+00 -1.848e-01 2.564e-02 / + CHEB/ -4.611e-01 7.381e-01 -1.804e-02 -3.684e-02 / + CHEB/ -7.016e-01 2.408e-01 8.284e-02 -1.556e-02 / + CHEB/ -3.585e-01 3.186e-02 2.958e-02 8.128e-03 / + CHEB/ -1.205e-01 3.610e-02 -1.519e-02 3.917e-03 / + +! Reaction index: Chemkin #497; RMG #492 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(85); +C8H12O2(75)(+M)<=>C8H12O2(85)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.002e+00 -9.616e-01 -1.439e-01 -4.977e-04 / + CHEB/ 5.093e+00 1.518e+00 -1.758e-01 2.834e-02 / + CHEB/ -3.994e-01 7.175e-01 -2.708e-02 -3.404e-02 / + CHEB/ -6.233e-01 2.507e-01 7.961e-02 -1.667e-02 / + CHEB/ -3.720e-01 3.494e-02 3.360e-02 7.072e-03 / + CHEB/ -1.446e-01 3.201e-02 -1.294e-02 4.450e-03 / + +! Reaction index: Chemkin #498; RMG #493 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(85); +C8H12O2(62)(+M)<=>C8H12O2(85)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.708e+00 -6.441e-01 -1.742e-01 1.371e-02 / + CHEB/ 1.904e+00 1.768e+00 -2.188e-01 2.291e-03 / + CHEB/ -7.961e-01 7.882e-01 3.704e-02 -4.652e-02 / + CHEB/ -6.475e-01 1.797e-01 8.432e-02 -6.649e-03 / + CHEB/ -2.491e-01 2.807e-02 8.778e-03 1.147e-02 / + CHEB/ -9.216e-02 4.889e-02 -2.154e-02 4.041e-04 / + +! Reaction index: Chemkin #499; RMG #494 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(84); +C8H12O2(85)(+M)<=>C8H12O2(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.065e-01 4.005e-01 -9.636e-02 2.742e-03 / + CHEB/ 8.360e+00 7.070e-01 -1.592e-01 8.957e-05 / + CHEB/ -3.599e-01 4.833e-01 -8.414e-02 -9.745e-03 / + CHEB/ -2.455e-01 2.512e-01 -1.717e-02 -1.342e-02 / + CHEB/ -1.334e-01 9.770e-02 1.295e-02 -8.547e-03 / + CHEB/ -7.027e-02 3.202e-02 1.270e-02 -1.314e-03 / + +! Reaction index: Chemkin #500; RMG #495 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(79); +C8H12O2(85)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.431e+01 -7.596e-01 -4.633e-01 -1.950e-02 / + CHEB/ 1.872e+01 2.087e+00 -1.531e-01 -1.657e-02 / + CHEB/ -2.606e-01 6.078e-01 4.493e-02 -3.927e-02 / + CHEB/ -2.687e-01 9.841e-02 7.435e-02 3.905e-03 / + CHEB/ -1.102e-01 3.599e-02 1.672e-02 1.536e-02 / + CHEB/ -9.333e-02 5.221e-02 -7.324e-03 1.473e-03 / + +! Reaction index: Chemkin #501; RMG #496 +! Library reaction: restart +! Flux pairs: C8H12O2(85), OH(18); C8H12O2(85), 2BF_radical_3(8); +C8H12O2(85)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.917e+01 -1.656e+00 -5.392e-01 6.411e-02 / + CHEB/ 2.458e+01 1.755e+00 -5.503e-02 -1.175e-01 / + CHEB/ -6.295e-01 3.834e-01 1.304e-01 -1.804e-02 / + CHEB/ -3.370e-01 3.793e-02 3.480e-02 2.548e-02 / + CHEB/ -1.714e-01 5.732e-02 -1.517e-02 6.987e-03 / + CHEB/ -1.267e-01 6.516e-02 1.893e-03 -6.961e-03 / + +! Reaction index: Chemkin #502; RMG #497 +! Library reaction: restart +! Flux pairs: C8H12O2(85), OH(18); C8H12O2(85), C8H11O(14); +C8H12O2(85)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.615e+01 8.892e-01 -5.130e-01 -1.223e-01 / + CHEB/ 3.779e+01 -1.160e-01 -1.517e-02 9.028e-03 / + CHEB/ -1.709e+00 2.473e-01 1.212e-01 3.343e-02 / + CHEB/ -5.732e-01 2.161e-01 5.892e-02 -5.685e-03 / + CHEB/ -1.726e-01 2.795e-02 -4.185e-03 -4.908e-03 / + CHEB/ -1.578e-01 1.128e-02 1.471e-02 8.972e-03 / + +! Reaction index: Chemkin #503; RMG #498 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(86); C5H5O(25), C6H8O(86); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.189e+01 8.501e-01 -2.123e-01 1.420e-02 / + CHEB/ -3.501e-01 7.399e-01 -1.883e-02 -6.519e-02 / + CHEB/ -2.397e-01 1.840e-01 6.086e-02 -1.651e-02 / + CHEB/ -1.663e-01 2.918e-03 3.267e-02 1.029e-02 / + CHEB/ -8.407e-02 -1.578e-02 6.766e-03 9.195e-03 / + CHEB/ -3.551e-02 -4.234e-03 -1.064e-04 2.806e-03 / + +! Reaction index: Chemkin #504; RMG #499 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O5(87); C5H5O3(82), C5H5O5(87); +O2(16)+C5H5O3(82)(+M)<=>C5H5O5(87)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.226e+01 3.420e-01 -1.008e-01 9.587e-03 / + CHEB/ -4.824e-01 5.458e-01 -1.362e-01 -6.186e-04 / + CHEB/ -2.776e-01 3.019e-01 -3.709e-02 -2.052e-02 / + CHEB/ -1.440e-01 1.326e-01 1.118e-02 -1.853e-02 / + CHEB/ -7.846e-02 6.134e-02 1.450e-02 -7.738e-03 / + CHEB/ -4.713e-02 3.416e-02 8.152e-03 -1.826e-03 / + +! Reaction index: Chemkin #505; RMG #500 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(88); C5H5O(25), C6H8O(88); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.047e+01 7.634e-01 -2.081e-01 1.992e-02 / + CHEB/ -3.195e-01 6.906e-01 -4.060e-02 -5.959e-02 / + CHEB/ -6.533e-02 2.081e-01 4.450e-02 -2.284e-02 / + CHEB/ -1.839e-01 2.295e-02 3.111e-02 3.966e-03 / + CHEB/ -1.738e-01 -1.249e-02 9.266e-03 7.561e-03 / + CHEB/ -8.838e-02 -6.070e-03 6.056e-04 3.324e-03 / + +! Reaction index: Chemkin #506; RMG #501 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(88); +C6H8O(86)(+M)<=>C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.814e+00 3.074e+00 1.794e-02 -3.065e-02 / + CHEB/ -7.140e-02 -2.366e-01 -2.034e-01 4.391e-02 / + CHEB/ 2.636e-01 5.485e-01 -1.229e-01 -5.249e-02 / + CHEB/ -2.326e-01 2.710e-01 9.702e-02 -2.312e-02 / + CHEB/ -2.800e-01 -5.555e-02 4.586e-02 2.424e-02 / + CHEB/ -1.201e-01 -7.066e-02 -2.179e-02 1.818e-03 / + +! Reaction index: Chemkin #507; RMG #502 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(89); C5H5O(25), C6H8O(89); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.282e+01 6.796e-01 -2.047e-01 2.614e-02 / + CHEB/ -1.230e+00 6.153e-01 -5.665e-02 -5.117e-02 / + CHEB/ -4.920e-01 2.061e-01 2.868e-02 -2.495e-02 / + CHEB/ -1.649e-01 3.617e-02 2.611e-02 -9.903e-04 / + CHEB/ -3.251e-02 -6.044e-03 9.773e-03 5.008e-03 / + CHEB/ 1.779e-03 -4.628e-03 1.250e-03 2.923e-03 / + +! Reaction index: Chemkin #508; RMG #503 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(89); +C6H8O(86)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.640e+00 2.286e+00 -6.561e-02 -1.090e-03 / + CHEB/ -9.191e-01 5.039e-01 -1.013e-01 -3.140e-03 / + CHEB/ -4.758e-01 3.213e-01 -5.140e-02 -1.027e-02 / + CHEB/ -2.446e-01 1.474e-01 -4.416e-03 -9.896e-03 / + CHEB/ -9.753e-02 3.573e-02 1.301e-02 -5.430e-03 / + CHEB/ -2.404e-02 -4.796e-03 1.089e-02 -4.954e-04 / + +! Reaction index: Chemkin #509; RMG #504 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(89); +C6H8O(88)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.982e+00 2.072e+00 -6.755e-02 -1.173e-02 / + CHEB/ 1.533e+00 3.405e-01 -1.096e-02 1.354e-02 / + CHEB/ -5.109e-01 1.807e-01 -4.942e-02 -4.844e-03 / + CHEB/ -1.847e-01 1.296e-01 -2.228e-02 -4.812e-03 / + CHEB/ -1.370e-01 6.916e-02 -6.221e-03 -3.854e-03 / + CHEB/ -7.952e-02 2.645e-02 1.213e-03 -2.470e-03 / + +! Reaction index: Chemkin #510; RMG #505 +! Library reaction: restart +! Flux pairs: C6H8O(89), C6H8O(86); O2(16), O2(16); +O2(16)+C6H8O(89)(+M)<=>O2(16)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.192e+01 -2.587e-06 -1.805e-06 -1.019e-06 / + CHEB/ 3.120e+01 1.723e-06 1.202e-06 6.786e-07 / + CHEB/ -2.049e-02 -4.620e-08 -3.224e-08 -1.820e-08 / + CHEB/ -1.264e-02 6.465e-09 4.511e-09 2.547e-09 / + CHEB/ 4.049e-04 5.291e-09 3.692e-09 2.084e-09 / + CHEB/ 8.732e-04 9.594e-10 6.694e-10 3.779e-10 / + +! Reaction index: Chemkin #511; RMG #506 +! Library reaction: restart +! Flux pairs: C6H8O(89), C6H8O(88); O2(16), O2(16); +O2(16)+C6H8O(89)(+M)<=>O2(16)+C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.928e+01 -2.586e-06 -1.804e-06 -1.019e-06 / + CHEB/ 3.565e+01 1.721e-06 1.201e-06 6.779e-07 / + CHEB/ 3.810e-01 -4.613e-08 -3.219e-08 -1.817e-08 / + CHEB/ 6.300e-02 6.607e-09 4.610e-09 2.602e-09 / + CHEB/ 1.103e-02 5.303e-09 3.700e-09 2.089e-09 / + CHEB/ 2.495e-03 9.518e-10 6.641e-10 3.749e-10 / + +! Reaction index: Chemkin #512; RMG #507 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(90); C5H5O(25), C6H8O(90); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(90)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.041e+01 7.656e-01 -2.082e-01 1.977e-02 / + CHEB/ -2.144e-01 6.919e-01 -4.013e-02 -5.977e-02 / + CHEB/ -5.575e-02 2.075e-01 4.491e-02 -2.272e-02 / + CHEB/ -2.027e-01 2.239e-02 3.117e-02 4.121e-03 / + CHEB/ -1.783e-01 -1.263e-02 9.205e-03 7.613e-03 / + CHEB/ -8.414e-02 -6.047e-03 5.779e-04 3.315e-03 / + +! Reaction index: Chemkin #513; RMG #508 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(90); +C6H8O(86)(+M)<=>C6H8O(90)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.703e+00 3.073e+00 2.392e-02 -2.887e-02 / + CHEB/ 8.366e-02 -2.339e-01 -2.163e-01 4.179e-02 / + CHEB/ 2.755e-01 5.626e-01 -1.153e-01 -5.422e-02 / + CHEB/ -2.586e-01 2.621e-01 9.998e-02 -2.046e-02 / + CHEB/ -2.852e-01 -6.120e-02 4.178e-02 2.429e-02 / + CHEB/ -1.135e-01 -6.821e-02 -2.248e-02 -1.314e-04 / + +! Reaction index: Chemkin #514; RMG #509 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(88); +C6H8O(90)(+M)<=>C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.896e+00 3.309e+00 -1.715e-01 -6.124e-02 / + CHEB/ 1.247e+00 -3.558e-01 6.191e-02 3.384e-02 / + CHEB/ -7.400e-02 -1.247e-01 -5.913e-02 2.132e-02 / + CHEB/ -1.747e-02 1.843e-01 -4.908e-02 4.879e-03 / + CHEB/ -1.444e-01 2.290e-01 -1.271e-02 -1.531e-02 / + CHEB/ -1.261e-01 1.132e-01 1.837e-02 -2.026e-02 / + +! Reaction index: Chemkin #515; RMG #510 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(89); +C6H8O(90)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.173e+00 2.087e+00 -6.297e-02 -1.032e-02 / + CHEB/ 1.279e+00 3.328e-01 -1.953e-02 1.189e-02 / + CHEB/ -4.728e-01 1.876e-01 -4.887e-02 -4.776e-03 / + CHEB/ -2.010e-01 1.311e-01 -2.194e-02 -4.777e-03 / + CHEB/ -1.436e-01 6.851e-02 -5.799e-03 -3.941e-03 / + CHEB/ -7.586e-02 2.563e-02 1.688e-03 -2.503e-03 / + +! Reaction index: Chemkin #516; RMG #511 +! Library reaction: restart +! Flux pairs: C6H8O(89), C6H8O(90); O2(16), O2(16); +O2(16)+C6H8O(89)(+M)<=>O2(16)+C6H8O(90)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.907e+01 -2.586e-06 -1.804e-06 -1.019e-06 / + CHEB/ 3.482e+01 1.721e-06 1.201e-06 6.781e-07 / + CHEB/ 4.473e-01 -4.621e-08 -3.224e-08 -1.820e-08 / + CHEB/ 7.398e-02 6.574e-09 4.587e-09 2.589e-09 / + CHEB/ 1.600e-02 5.308e-09 3.704e-09 2.091e-09 / + CHEB/ 4.375e-03 9.537e-10 6.655e-10 3.757e-10 / + +! Reaction index: Chemkin #517; RMG #512 +! Library reaction: restart +! Flux pairs: C6H8O(89), C5H5O3(28); O2(16), R1_44(29); +O2(16)+C6H8O(89)(+M)<=>R1_44(29)+C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.099e+01 -1.040e-06 -7.254e-07 -4.095e-07 / + CHEB/ 1.840e+01 -1.292e-07 -9.014e-08 -5.089e-08 / + CHEB/ 1.243e-01 -1.802e-07 -1.257e-07 -7.099e-08 / + CHEB/ 3.070e-02 -9.801e-08 -6.839e-08 -3.861e-08 / + CHEB/ 1.800e-02 -6.658e-08 -4.646e-08 -2.623e-08 / + CHEB/ 7.524e-03 -3.891e-08 -2.715e-08 -1.533e-08 / + +! Reaction index: Chemkin #518; RMG #513 +! Library reaction: restart +! Flux pairs: C5H5O3(82), C5H4O4(91); O2(16), OH(18); +O2(16)+C5H5O3(82)(+M)<=>OH(18)+C5H4O4(91)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.350e+00 -1.526e+00 -1.222e-01 7.406e-03 / + CHEB/ 1.239e+00 7.082e-01 -1.398e-01 -1.266e-02 / + CHEB/ -3.261e-02 3.146e-01 6.006e-04 -3.134e-02 / + CHEB/ -7.975e-02 8.958e-02 4.344e-02 -1.747e-02 / + CHEB/ 1.464e-02 3.244e-02 2.485e-02 -9.995e-04 / + CHEB/ 2.121e-02 2.423e-02 8.339e-03 2.571e-03 / + +! Reaction index: Chemkin #519; RMG #514 +! Library reaction: restart +! Flux pairs: C5H5O5(87), OH(18); C5H5O5(87), C5H4O4(91); +C5H5O5(87)(+M)<=>OH(18)+C5H4O4(91)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.956e+00 2.528e-01 -6.536e-02 2.098e-03 / + CHEB/ 6.192e+00 4.544e-01 -1.103e-01 5.993e-06 / + CHEB/ -1.159e-01 3.307e-01 -6.381e-02 -8.052e-03 / + CHEB/ -1.321e-01 1.962e-01 -1.947e-02 -1.236e-02 / + CHEB/ -8.658e-02 9.636e-02 5.367e-03 -1.049e-02 / + CHEB/ -4.846e-02 4.063e-02 1.180e-02 -5.684e-03 / + +! Reaction index: Chemkin #520; RMG #515 +! Library reaction: restart +! Flux pairs: C5H4O4(91), OH(18); C5H4O4(91), C5H3O3(92); +C5H4O4(91)(+M)<=>OH(18)+C5H3O3(92)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.196e+00 1.842e+00 -6.934e-02 -1.430e-02 / + CHEB/ 1.839e+00 1.869e-01 7.995e-02 1.429e-02 / + CHEB/ -2.839e-01 -1.849e-02 -5.847e-03 8.664e-04 / + CHEB/ -5.087e-02 -8.737e-03 -4.089e-03 -7.365e-04 / + CHEB/ -5.227e-02 -1.647e-03 -7.150e-04 -1.195e-04 / + CHEB/ -3.583e-02 -1.509e-03 -4.448e-04 -6.512e-05 / + +! Reaction index: Chemkin #521; RMG #516 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(93); C5H5O(25), C6H8O(93); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.115e+01 4.878e-01 -3.619e-01 -3.660e-02 / + CHEB/ -1.723e-01 7.879e-01 1.378e-02 -4.271e-02 / + CHEB/ -1.646e-01 1.844e-01 3.601e-02 -2.146e-02 / + CHEB/ -1.822e-01 2.446e-02 3.226e-02 4.882e-03 / + CHEB/ -1.553e-01 1.126e-02 2.127e-02 1.093e-02 / + CHEB/ -9.181e-02 1.184e-02 9.559e-03 5.934e-03 / + +! Reaction index: Chemkin #522; RMG #517 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(93); +C6H8O(86)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.523e+00 1.761e+00 -1.883e-01 9.124e-03 / + CHEB/ 1.348e+00 1.074e+00 -2.306e-01 -9.449e-02 / + CHEB/ -1.015e-01 4.783e-01 8.545e-02 4.511e-03 / + CHEB/ -3.321e-01 2.616e-02 7.008e-03 8.819e-03 / + CHEB/ -2.023e-01 1.174e-02 1.315e-02 -1.353e-02 / + CHEB/ -8.747e-02 1.559e-02 3.086e-02 5.537e-03 / + +! Reaction index: Chemkin #523; RMG #518 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(93); +C6H8O(88)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.988e+00 1.754e+00 -9.931e-02 -2.517e-02 / + CHEB/ 3.956e+00 4.613e-01 -2.680e-01 -2.705e-03 / + CHEB/ 2.381e-01 5.741e-01 -4.763e-02 -5.304e-02 / + CHEB/ -2.127e-01 2.252e-01 8.060e-02 4.781e-03 / + CHEB/ -3.238e-01 4.163e-03 1.827e-02 1.956e-02 / + CHEB/ -1.813e-01 -1.159e-02 -1.259e-02 -6.734e-03 / + +! Reaction index: Chemkin #524; RMG #519 +! Library reaction: restart +! Flux pairs: C6H8O(93), C6H8O(89); +C6H8O(93)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.691e+00 8.279e-01 -1.807e-01 -1.040e-03 / + CHEB/ 3.354e+00 1.057e+00 -1.465e-01 -3.319e-02 / + CHEB/ -4.676e-01 3.968e-01 -1.018e-02 -1.876e-02 / + CHEB/ -2.463e-01 1.307e-01 8.416e-03 -1.125e-03 / + CHEB/ -1.374e-01 6.470e-02 4.772e-03 -2.854e-04 / + CHEB/ -7.609e-02 3.830e-02 7.270e-03 -1.308e-03 / + +! Reaction index: Chemkin #525; RMG #520 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(93); +C6H8O(90)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.201e+00 1.758e+00 -9.735e-02 -2.310e-02 / + CHEB/ 3.710e+00 4.689e-01 -2.757e-01 -6.191e-03 / + CHEB/ 2.599e-01 5.809e-01 -4.071e-02 -5.281e-02 / + CHEB/ -2.382e-01 2.176e-01 8.112e-02 6.855e-03 / + CHEB/ -3.291e-01 5.340e-04 1.523e-02 1.874e-02 / + CHEB/ -1.736e-01 -9.643e-03 -1.230e-02 -8.014e-03 / + +! Reaction index: Chemkin #526; RMG #521 +! Library reaction: restart +! Flux pairs: O2(16), C5H3O5(94); C5H3O3(92), C5H3O5(94); +O2(16)+C5H3O3(92)(+M)<=>C5H3O5(94)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.091e+01 1.322e+00 -1.432e-01 -5.588e-03 / + CHEB/ -1.467e+00 7.093e-01 1.094e-01 -1.321e-02 / + CHEB/ -2.766e-01 -8.593e-03 3.324e-02 1.215e-02 / + CHEB/ -2.394e-03 -2.906e-02 -7.428e-03 1.250e-03 / + CHEB/ -1.513e-02 1.739e-03 -2.854e-04 -7.924e-05 / + CHEB/ -3.103e-02 -9.539e-04 1.775e-03 1.131e-03 / + +! Reaction index: Chemkin #527; RMG #522 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(95); C5H5O(25), C6H8O(95); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.213e+01 -8.783e-01 -2.572e-01 1.807e-02 / + CHEB/ -2.884e-01 1.189e+00 -8.654e-02 -6.078e-02 / + CHEB/ -4.565e-01 4.664e-01 2.478e-02 -1.751e-02 / + CHEB/ -3.294e-01 1.354e-01 2.379e-02 5.216e-03 / + CHEB/ -1.585e-01 2.239e-02 1.277e-02 4.538e-03 / + CHEB/ -5.320e-02 -6.597e-03 7.794e-03 1.050e-03 / + +! Reaction index: Chemkin #528; RMG #523 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(95); +C6H8O(86)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.711e+00 8.714e-01 -4.050e-02 2.331e-02 / + CHEB/ 1.981e+00 8.802e-01 -2.915e-01 -5.790e-02 / + CHEB/ -3.370e-01 7.172e-01 5.544e-02 -9.613e-03 / + CHEB/ -4.929e-01 1.270e-01 2.634e-02 -2.507e-03 / + CHEB/ -2.185e-01 1.741e-02 1.436e-02 -3.399e-03 / + CHEB/ -6.842e-02 8.070e-03 1.102e-02 9.044e-03 / + +! Reaction index: Chemkin #529; RMG #524 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(95); +C6H8O(88)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.805e+00 1.056e+00 4.298e-02 -1.605e-02 / + CHEB/ 4.868e+00 7.312e-02 -2.915e-01 3.058e-02 / + CHEB/ 2.190e-01 7.247e-01 -6.345e-02 -6.223e-02 / + CHEB/ -3.479e-01 2.733e-01 9.702e-02 3.656e-03 / + CHEB/ -3.323e-01 -2.631e-02 1.359e-02 1.712e-02 / + CHEB/ -1.403e-01 -2.319e-02 -1.678e-02 -9.392e-03 / + +! Reaction index: Chemkin #530; RMG #525 +! Library reaction: restart +! Flux pairs: C6H8O(89), C6H8O(95); +C6H8O(89)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.930e+00 3.478e-01 -6.876e-02 -2.888e-04 / + CHEB/ 1.362e+01 6.064e-01 -1.059e-01 -3.310e-03 / + CHEB/ -4.134e-01 3.891e-01 -4.648e-02 -1.029e-02 / + CHEB/ -2.919e-01 1.802e-01 2.533e-03 -9.554e-03 / + CHEB/ -1.289e-01 5.132e-02 1.766e-02 -4.003e-03 / + CHEB/ -4.346e-02 4.146e-03 1.193e-02 1.010e-03 / + +! Reaction index: Chemkin #531; RMG #526 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(95); +C6H8O(90)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.029e+00 1.052e+00 4.494e-02 -1.387e-02 / + CHEB/ 4.618e+00 8.778e-02 -2.995e-01 2.710e-02 / + CHEB/ 2.320e-01 7.336e-01 -5.615e-02 -6.191e-02 / + CHEB/ -3.742e-01 2.655e-01 9.625e-02 5.645e-03 / + CHEB/ -3.361e-01 -2.794e-02 1.081e-02 1.575e-02 / + CHEB/ -1.329e-01 -2.033e-02 -1.562e-02 -9.954e-03 / + +! Reaction index: Chemkin #532; RMG #527 +! Library reaction: restart +! Flux pairs: C6H8O(93), C6H8O(95); +C6H8O(93)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.366e+00 -1.399e-01 -2.200e-01 9.163e-03 / + CHEB/ 6.229e+00 1.289e+00 -2.100e-01 -9.286e-02 / + CHEB/ -9.504e-02 5.464e-01 6.848e-02 1.544e-02 / + CHEB/ -4.157e-01 9.329e-02 -6.662e-03 2.459e-03 / + CHEB/ -2.667e-01 5.844e-02 1.742e-02 -9.868e-03 / + CHEB/ -1.271e-01 3.195e-02 2.666e-02 7.305e-03 / + +! Reaction index: Chemkin #533; RMG #528 +! Library reaction: restart +! Flux pairs: C5H3O3(96), C5H3O3(92); +C5H3O3(96)(+M)<=>C5H3O3(92)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.842e+00 2.353e+00 -1.001e-01 1.103e-02 / + CHEB/ 1.117e+01 5.641e-01 -1.237e-01 2.740e-03 / + CHEB/ -1.809e-01 3.060e-01 -3.129e-02 -1.575e-02 / + CHEB/ -2.195e-01 1.062e-01 2.034e-02 -1.341e-02 / + CHEB/ -1.270e-01 7.550e-03 2.578e-02 -3.401e-03 / + CHEB/ -3.751e-02 -1.711e-02 1.283e-02 2.956e-03 / + +! Reaction index: Chemkin #534; RMG #529 +! Library reaction: restart +! Flux pairs: C5H3O3(92), CO(71); C5H3O3(92), C4H3O2(97); +C5H3O3(92)(+M)<=>CO(71)+C4H3O2(97)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.302e+00 3.273e-01 -1.106e-01 -5.648e-03 / + CHEB/ 7.883e+00 5.881e-01 -1.081e-01 2.883e-03 / + CHEB/ -2.975e-01 2.931e-01 -4.401e-02 -1.820e-02 / + CHEB/ -1.083e-01 9.869e-02 8.614e-03 -1.061e-02 / + CHEB/ -2.623e-02 5.839e-03 1.572e-02 -1.645e-03 / + CHEB/ 1.040e-03 -1.397e-02 6.781e-03 2.132e-03 / + +! Reaction index: Chemkin #535; RMG #530 +! Library reaction: restart +! Flux pairs: C5H3O3(96), CO(71); C5H3O3(96), C4H3O2(97); +C5H3O3(96)(+M)<=>CO(71)+C4H3O2(97)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.648e+00 1.619e+00 -1.131e-01 -2.025e-02 / + CHEB/ 1.292e+00 4.420e-01 1.102e-01 1.048e-02 / + CHEB/ -2.186e-01 -4.725e-02 6.096e-03 8.435e-03 / + CHEB/ -9.581e-02 -1.264e-02 -3.160e-03 4.491e-04 / + CHEB/ -5.938e-02 -2.154e-03 -3.207e-04 4.063e-04 / + CHEB/ -2.057e-02 -2.562e-03 -1.378e-03 -2.751e-04 / + +! Reaction index: Chemkin #536; RMG #531 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +H(19)+C8H13O2(55)<=>H2(63)+C8H12O2(56) 9.040000e+11 0.000 0.000 + +! Reaction index: Chemkin #537; RMG #532 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+C8H13O2(55)<=>H2(63)+C8H12O2(60) 1.191690e+10 0.568 0.000 + +! Reaction index: Chemkin #538; RMG #533 +! Library reaction: restart +! Flux pairs: C5H3O3(92), C4H3O4(98); O2(16), CO(71); +O2(16)+C5H3O3(92)(+M)<=>CO(71)+C4H3O4(98)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.410e+01 -1.065e-03 -7.424e-04 -4.185e-04 / + CHEB/ 1.965e+01 -2.173e-04 -1.513e-04 -8.502e-05 / + CHEB/ 1.612e-01 -7.867e-04 -5.483e-04 -3.088e-04 / + CHEB/ 5.541e-02 -2.151e-04 -1.498e-04 -8.435e-05 / + CHEB/ 6.028e-03 -2.393e-05 -1.659e-05 -9.242e-06 / + CHEB/ -8.364e-04 7.684e-05 5.358e-05 3.020e-05 / + +! Reaction index: Chemkin #539; RMG #534 +! Library reaction: restart +! Flux pairs: C5H3O5(94), CO(71); C5H3O5(94), C4H3O4(98); +C5H3O5(94)(+M)<=>CO(71)+C4H3O4(98)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.311e+01 1.999e+00 -7.546e-04 -4.254e-04 / + CHEB/ 2.551e+01 -2.400e-04 -1.671e-04 -9.393e-05 / + CHEB/ 2.042e-01 -8.009e-04 -5.582e-04 -3.143e-04 / + CHEB/ 5.230e-02 -2.199e-04 -1.532e-04 -8.623e-05 / + CHEB/ -6.683e-02 -2.229e-05 -1.544e-05 -8.592e-06 / + CHEB/ -6.817e-02 8.111e-05 5.655e-05 3.188e-05 / + +! Reaction index: Chemkin #540; RMG #535 +! Library reaction: restart +! Flux pairs: O2(16), C4H3O4(98); C4H3O2(97), C4H3O4(98); +O2(16)+C4H3O2(97)(+M)<=>C4H3O4(98)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.092e+01 1.376e+00 -1.656e-01 -6.229e-03 / + CHEB/ -1.375e+00 6.389e-01 1.319e-01 -1.448e-02 / + CHEB/ -2.982e-01 5.914e-03 3.483e-02 1.366e-02 / + CHEB/ -2.856e-03 -3.226e-02 -8.697e-03 1.891e-03 / + CHEB/ 5.748e-03 -1.787e-03 -3.256e-03 -8.881e-04 / + CHEB/ -1.822e-02 2.208e-03 1.235e-03 5.009e-04 / + +! Reaction index: Chemkin #541; RMG #536 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O(46); CH3O2(41), CH3O2(41); +CH3O2(41)+C5H5O(25)(+M)<=>CH3O2(41)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.374e+01 -5.410e-02 -3.646e-02 -1.922e-02 / + CHEB/ 2.553e+01 3.452e-02 2.273e-02 1.140e-02 / + CHEB/ 3.099e-01 -2.647e-04 4.379e-05 2.559e-04 / + CHEB/ 9.629e-02 3.369e-04 2.224e-04 1.143e-04 / + CHEB/ 2.706e-02 2.944e-04 2.000e-04 1.069e-04 / + CHEB/ 6.859e-03 1.179e-04 8.200e-05 4.597e-05 / + +! Reaction index: Chemkin #542; RMG #537 +! Library reaction: restart +! Flux pairs: C8H12O2(56), C8H12O2(99); +C8H12O2(56)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.482e+01 9.792e-01 -3.796e-01 -2.895e-02 / + CHEB/ 2.029e+01 1.529e+00 -3.155e-02 -3.202e-02 / + CHEB/ -5.004e-01 4.585e-01 4.893e-02 -2.188e-02 / + CHEB/ -4.126e-01 1.178e-01 5.146e-02 1.066e-02 / + CHEB/ -2.181e-01 4.569e-02 1.932e-02 9.684e-03 / + CHEB/ -1.055e-01 3.055e-02 5.226e-03 -8.230e-04 / + +! Reaction index: Chemkin #543; RMG #538 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(99); +C8H12O2(60)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.379e+01 1.272e+00 -2.239e-01 2.589e-02 / + CHEB/ 1.940e+01 1.325e+00 -1.383e-01 -5.696e-02 / + CHEB/ -5.280e-01 4.863e-01 5.526e-02 -2.943e-02 / + CHEB/ -4.766e-01 1.066e-01 4.933e-02 1.087e-02 / + CHEB/ -2.286e-01 2.651e-02 1.002e-02 7.449e-03 / + CHEB/ -9.264e-02 2.897e-02 3.459e-03 -1.912e-03 / + +! Reaction index: Chemkin #544; RMG #539 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(99); +C8H12O2(70)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.004e+00 1.415e+00 -2.349e-01 2.484e-02 / + CHEB/ 1.131e+01 1.457e+00 -1.181e-01 -6.169e-02 / + CHEB/ -1.739e-01 4.681e-01 8.234e-02 -2.498e-02 / + CHEB/ -4.149e-01 6.344e-02 5.499e-02 1.525e-02 / + CHEB/ -2.301e-01 1.324e-02 4.418e-03 7.574e-03 / + CHEB/ -1.047e-01 3.175e-02 2.028e-04 -2.785e-03 / + +! Reaction index: Chemkin #545; RMG #540 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(99); +C8H12O2(75)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.818e+00 1.396e+00 -2.331e-01 2.494e-02 / + CHEB/ 1.207e+01 1.442e+00 -1.212e-01 -6.103e-02 / + CHEB/ -1.300e-01 4.729e-01 7.860e-02 -2.566e-02 / + CHEB/ -3.581e-01 6.943e-02 5.459e-02 1.468e-02 / + CHEB/ -2.387e-01 1.420e-02 5.385e-03 7.634e-03 / + CHEB/ -1.236e-01 3.103e-02 5.062e-04 -2.617e-03 / + +! Reaction index: Chemkin #546; RMG #541 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(99); +C8H12O2(62)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.508e+00 1.515e+00 -2.459e-01 2.452e-02 / + CHEB/ 7.741e+00 1.524e+00 -9.972e-02 -6.556e-02 / + CHEB/ -2.688e-01 4.339e-01 1.017e-01 -2.114e-02 / + CHEB/ -3.218e-01 3.310e-02 5.482e-02 1.825e-02 / + CHEB/ -1.604e-01 1.156e-02 -1.274e-03 7.113e-03 / + CHEB/ -9.934e-02 3.687e-02 -4.520e-04 -3.938e-03 / + +! Reaction index: Chemkin #547; RMG #542 +! Library reaction: restart +! Flux pairs: C8H12O2(84), C8H12O2(99); +C8H12O2(84)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.256e+01 2.742e+00 -1.602e-01 3.664e-03 / + CHEB/ 1.885e+01 8.065e-01 -4.435e-02 -5.334e-02 / + CHEB/ -4.196e-01 2.410e-01 4.629e-02 -8.692e-03 / + CHEB/ -1.961e-01 3.023e-03 3.564e-02 1.501e-02 / + CHEB/ -1.032e-01 -2.193e-02 1.301e-02 8.309e-03 / + CHEB/ -8.418e-02 8.760e-03 2.931e-03 2.123e-04 / + +! Reaction index: Chemkin #548; RMG #543 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(99); +C8H12O2(85)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.384e+01 1.215e+00 -2.979e-01 2.593e-02 / + CHEB/ 1.970e+01 1.359e+00 -1.493e-01 -5.978e-02 / + CHEB/ -3.775e-01 3.796e-01 5.852e-02 -2.492e-02 / + CHEB/ -3.281e-01 2.376e-03 5.041e-02 1.235e-02 / + CHEB/ -1.574e-01 -4.193e-03 3.747e-03 1.086e-02 / + CHEB/ -8.343e-02 4.695e-02 -8.099e-03 -7.612e-04 / + +! Reaction index: Chemkin #549; RMG #544 +! Library reaction: restart +! Flux pairs: C8H12O2(56), C8H12O2(100); +C8H12O2(56)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.533e+01 2.547e+00 -2.904e-02 2.735e-02 / + CHEB/ 2.096e+01 6.039e-01 -7.579e-02 4.478e-04 / + CHEB/ -3.516e-01 3.389e-01 -5.496e-03 -2.833e-02 / + CHEB/ -2.687e-01 1.633e-01 9.992e-03 -1.561e-02 / + CHEB/ -1.790e-01 8.715e-02 9.822e-03 -3.656e-03 / + CHEB/ -9.572e-02 3.995e-02 9.742e-03 1.108e-03 / + +! Reaction index: Chemkin #550; RMG #545 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(100); +C8H12O2(60)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.468e+01 2.221e+00 -2.104e-01 -3.498e-02 / + CHEB/ 2.024e+01 7.242e-01 -9.953e-03 1.793e-02 / + CHEB/ -4.472e-01 3.188e-01 4.947e-04 -1.807e-02 / + CHEB/ -3.325e-01 1.968e-01 3.444e-02 -7.818e-03 / + CHEB/ -1.890e-01 1.056e-01 2.507e-02 2.530e-03 / + CHEB/ -1.024e-01 3.403e-02 1.005e-02 2.784e-03 / + +! Reaction index: Chemkin #551; RMG #546 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(100); +C8H12O2(70)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.746e+00 2.312e+00 -2.119e-01 -3.275e-02 / + CHEB/ 1.207e+01 8.259e-01 -5.200e-03 1.537e-02 / + CHEB/ -4.745e-02 3.341e-01 1.631e-02 -2.204e-02 / + CHEB/ -2.421e-01 1.815e-01 4.439e-02 -6.611e-03 / + CHEB/ -1.774e-01 9.165e-02 2.584e-02 5.462e-03 / + CHEB/ -1.018e-01 2.302e-02 9.174e-03 3.554e-03 / + +! Reaction index: Chemkin #552; RMG #547 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(100); +C8H12O2(75)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.580e+00 2.300e+00 -2.116e-01 -3.305e-02 / + CHEB/ 1.284e+01 8.139e-01 -5.920e-03 1.581e-02 / + CHEB/ -1.096e-02 3.338e-01 1.402e-02 -2.154e-02 / + CHEB/ -1.892e-01 1.844e-01 4.317e-02 -6.924e-03 / + CHEB/ -1.876e-01 9.365e-02 2.592e-02 5.015e-03 / + CHEB/ -1.224e-01 2.452e-02 9.297e-03 3.508e-03 / + +! Reaction index: Chemkin #553; RMG #548 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(100); +C8H12O2(62)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.139e+00 2.374e+00 -2.134e-01 -3.104e-02 / + CHEB/ 8.442e+00 8.796e-01 -1.168e-03 1.259e-02 / + CHEB/ -9.985e-02 3.265e-01 2.859e-02 -2.441e-02 / + CHEB/ -1.298e-01 1.639e-01 4.980e-02 -4.141e-03 / + CHEB/ -9.810e-02 8.184e-02 2.461e-02 7.902e-03 / + CHEB/ -8.923e-02 1.533e-02 8.435e-03 3.360e-03 / + +! Reaction index: Chemkin #554; RMG #549 +! Library reaction: restart +! Flux pairs: C8H12O2(84), C8H12O2(100); +C8H12O2(84)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.655e+01 1.132e+00 -4.019e-01 -2.254e-02 / + CHEB/ 2.108e+01 1.505e+00 -7.101e-03 -4.170e-02 / + CHEB/ -4.101e-01 4.152e-01 6.446e-02 -1.940e-02 / + CHEB/ -1.689e-01 9.895e-02 5.032e-02 1.268e-02 / + CHEB/ -1.030e-01 4.997e-02 1.383e-02 9.495e-03 / + CHEB/ -1.316e-01 3.780e-02 3.214e-03 -8.905e-04 / + +! Reaction index: Chemkin #555; RMG #550 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(100); +C8H12O2(85)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.759e+01 -3.040e-01 -5.499e-01 4.119e-03 / + CHEB/ 2.181e+01 2.059e+00 -8.382e-02 -5.758e-02 / + CHEB/ -4.221e-01 4.875e-01 9.323e-02 -3.326e-02 / + CHEB/ -3.197e-01 5.650e-02 6.197e-02 1.703e-02 / + CHEB/ -1.570e-01 4.830e-02 2.242e-03 1.407e-02 / + CHEB/ -1.215e-01 6.339e-02 -5.417e-03 -2.014e-03 / + +! Reaction index: Chemkin #556; RMG #551 +! Library reaction: restart +! Flux pairs: O2(16), C4H3O4(101); C4H3O2(97), C4H3O4(101); +O2(16)+C4H3O2(97)(+M)<=>C4H3O4(101)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.908e+00 -1.580e-01 -1.998e-01 -6.025e-03 / + CHEB/ -1.507e-01 9.533e-01 5.428e-02 8.692e-03 / + CHEB/ -1.304e-01 1.535e-01 -3.121e-02 5.458e-03 / + CHEB/ -4.146e-02 7.218e-02 -1.176e-02 -1.429e-02 / + CHEB/ -1.938e-02 5.157e-02 1.580e-02 -7.722e-03 / + CHEB/ -2.125e-02 2.455e-02 1.204e-02 -1.581e-04 / + +! Reaction index: Chemkin #557; RMG #552 +! Library reaction: restart +! Flux pairs: C4H3O4(98), C4H3O4(101); +C4H3O4(98)(+M)<=>C4H3O4(101)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.560e+00 9.082e-01 5.253e-04 -3.195e-02 / + CHEB/ 3.226e+00 1.169e+00 -3.363e-03 -1.566e-02 / + CHEB/ -6.041e-01 4.628e-01 -6.076e-02 1.915e-02 / + CHEB/ -1.410e-01 1.502e-01 -5.935e-02 1.516e-02 / + CHEB/ -1.472e-02 3.839e-02 -1.791e-02 7.150e-03 / + CHEB/ -1.165e-02 -2.601e-03 8.692e-03 1.893e-03 / + +! Reaction index: Chemkin #558; RMG #553 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C7H9O(40)<=>H2O2(54)+C7H8O(64) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #559; RMG #554 +! Library reaction: restart +! Flux pairs: C8H12O2(56), C8H12O2(102); +C8H12O2(56)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.327e+00 -8.314e-02 -2.766e-01 -5.093e-02 / + CHEB/ 1.404e+01 8.948e-01 8.555e-03 1.997e-02 / + CHEB/ -2.501e-01 4.365e-01 -6.492e-02 1.448e-02 / + CHEB/ -2.486e-01 3.162e-01 -2.002e-02 -3.467e-03 / + CHEB/ -1.875e-01 1.748e-01 8.484e-03 -4.950e-03 / + CHEB/ -1.210e-01 6.311e-02 1.309e-02 -3.841e-03 / + +! Reaction index: Chemkin #560; RMG #555 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(102); +C8H12O2(60)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.227e+00 4.451e-01 -4.753e-02 -6.658e-03 / + CHEB/ 1.305e+01 5.154e-01 -1.292e-01 3.086e-02 / + CHEB/ -2.805e-01 4.416e-01 -9.882e-02 -1.025e-02 / + CHEB/ -3.161e-01 3.077e-01 -2.814e-02 -1.002e-02 / + CHEB/ -2.031e-01 1.527e-01 3.439e-04 -6.616e-03 / + CHEB/ -1.069e-01 6.091e-02 1.192e-02 -5.761e-03 / + +! Reaction index: Chemkin #561; RMG #556 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(102); +C8H12O2(70)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.634e+00 1.541e+00 -8.387e-02 1.789e-03 / + CHEB/ 2.888e+00 -7.225e-02 -6.005e-02 1.814e-02 / + CHEB/ 4.845e-01 1.473e-01 -1.676e-01 2.038e-03 / + CHEB/ 5.960e-02 4.695e-01 -9.561e-02 -2.174e-02 / + CHEB/ -1.979e-01 3.506e-01 2.967e-02 -2.965e-02 / + CHEB/ -1.616e-01 7.751e-02 8.577e-02 -6.523e-03 / + +! Reaction index: Chemkin #562; RMG #557 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(102); +C8H12O2(75)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.122e+00 1.513e+00 -8.930e-02 1.310e-03 / + CHEB/ 3.416e+00 -3.985e-02 -4.801e-02 1.719e-02 / + CHEB/ 4.360e-01 8.991e-02 -1.576e-01 2.678e-03 / + CHEB/ 1.470e-01 4.235e-01 -1.014e-01 -1.792e-02 / + CHEB/ -1.708e-01 3.615e-01 1.259e-02 -2.672e-02 / + CHEB/ -1.798e-01 1.140e-01 7.973e-02 -9.539e-03 / + +! Reaction index: Chemkin #563; RMG #558 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(102); +C8H12O2(62)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.176e+00 1.611e+00 -3.718e-02 4.054e-03 / + CHEB/ 1.304e+00 -1.835e-01 -1.634e-01 2.361e-02 / + CHEB/ 4.446e-01 5.681e-01 -2.060e-01 -9.599e-03 / + CHEB/ -1.152e-01 5.772e-01 -8.065e-03 -4.567e-02 / + CHEB/ -1.716e-01 1.633e-01 1.071e-01 -1.613e-02 / + CHEB/ -1.040e-01 -3.953e-02 4.353e-02 2.348e-02 / + +! Reaction index: Chemkin #564; RMG #559 +! Library reaction: restart +! Flux pairs: C8H12O2(84), C8H12O2(102); +C8H12O2(84)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.030e+00 -1.000e+00 -1.513e-01 -4.731e-03 / + CHEB/ 1.494e+01 1.320e+00 -2.471e-01 2.207e-03 / + CHEB/ -1.495e-01 7.424e-01 -6.884e-02 -3.728e-02 / + CHEB/ -2.065e-01 2.966e-01 2.250e-02 -7.656e-03 / + CHEB/ -1.218e-01 9.392e-02 1.082e-02 9.697e-03 / + CHEB/ -1.117e-01 4.177e-02 8.523e-04 2.855e-03 / + +! Reaction index: Chemkin #565; RMG #560 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(102); +C8H12O2(85)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.986e+00 -2.585e+00 -2.513e-01 1.194e-02 / + CHEB/ 1.653e+01 1.876e+00 -3.495e-01 -1.435e-03 / + CHEB/ -1.237e-01 8.711e-01 -3.881e-02 -4.996e-02 / + CHEB/ -3.657e-01 2.309e-01 6.228e-02 -8.388e-03 / + CHEB/ -1.522e-01 4.832e-02 1.717e-02 1.206e-02 / + CHEB/ -8.690e-02 4.780e-02 -7.771e-03 2.399e-03 / + +! Reaction index: Chemkin #566; RMG #561 +! Library reaction: restart +! Flux pairs: C8H12O2(102), C8H12O2(79); +C8H12O2(102)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.490e+01 4.576e-01 -2.751e-01 -3.853e-02 / + CHEB/ 1.945e+01 1.309e+00 -9.317e-02 2.818e-02 / + CHEB/ 1.364e-01 6.408e-01 -5.877e-02 -1.719e-02 / + CHEB/ -1.624e-01 3.147e-01 3.411e-02 -1.823e-02 / + CHEB/ -1.091e-01 1.077e-01 4.852e-02 -3.857e-03 / + CHEB/ -8.927e-02 9.127e-03 2.463e-02 2.491e-03 / + +! Reaction index: Chemkin #567; RMG #562 +! Library reaction: restart +! Flux pairs: C8H12O2(102), C8H12O2(99); +C8H12O2(102)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.734e+01 -2.119e-01 -3.200e-01 2.904e-02 / + CHEB/ 2.187e+01 1.989e+00 -2.198e-01 -6.144e-02 / + CHEB/ -1.660e-01 7.142e-01 4.354e-02 -2.636e-02 / + CHEB/ -3.697e-01 1.339e-01 5.023e-02 8.327e-03 / + CHEB/ -1.705e-01 9.245e-03 1.558e-02 4.040e-04 / + CHEB/ -8.891e-02 1.101e-02 1.136e-02 -4.272e-03 / + +! Reaction index: Chemkin #568; RMG #563 +! Library reaction: restart +! Flux pairs: C8H12O2(102), C8H12O2(100); +C8H12O2(102)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.802e+01 6.882e-01 -2.894e-01 -2.588e-02 / + CHEB/ 2.247e+01 1.412e+00 -1.188e-01 1.604e-02 / + CHEB/ -5.952e-02 6.406e-01 -1.729e-02 -3.273e-02 / + CHEB/ -2.166e-01 2.721e-01 5.933e-02 -1.650e-02 / + CHEB/ -1.340e-01 8.215e-02 4.864e-02 1.408e-03 / + CHEB/ -9.617e-02 7.524e-05 1.964e-02 4.724e-03 / + +! Reaction index: Chemkin #569; RMG #564 +! Library reaction: restart +! Flux pairs: C8H12O2(102), OH(18); C8H12O2(102), 2BF_radical_3(8); +C8H12O2(102)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.946e+01 -8.958e-01 -2.183e-01 3.932e-02 / + CHEB/ 2.519e+01 1.291e+00 -1.839e-01 -3.727e-02 / + CHEB/ -3.075e-01 6.078e-01 3.473e-02 -3.920e-02 / + CHEB/ -2.292e-01 2.281e-01 6.079e-02 -1.008e-02 / + CHEB/ -1.242e-01 5.461e-02 3.658e-02 -1.900e-04 / + CHEB/ -8.570e-02 -7.570e-03 1.759e-02 3.483e-03 / + +! Reaction index: Chemkin #570; RMG #565 +! Library reaction: restart +! Flux pairs: C8H12O2(102), OH(18); C8H12O2(102), C8H11O(14); +C8H12O2(102)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.476e+01 1.392e+00 -2.741e-01 -6.972e-02 / + CHEB/ 3.658e+01 -3.434e-01 -1.175e-01 -3.209e-03 / + CHEB/ -8.064e-01 3.354e-01 1.169e-01 5.758e-03 / + CHEB/ -2.945e-01 3.318e-01 9.227e-02 -1.040e-02 / + CHEB/ -1.504e-01 5.504e-02 1.796e-02 4.325e-03 / + CHEB/ -1.100e-01 -4.577e-02 7.370e-03 1.557e-02 / + +! Reaction index: Chemkin #571; RMG #566 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+2BF_radical_3(8)<=>P1_44(83)+C8H10O(38) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #572; RMG #567 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+2BF_radical_2(6)<=>P1_44(83)+C8H10O(38) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #573; RMG #568 +! Library reaction: restart +! Flux pairs: OH(18), C8H13O2(103); 2BF(1), C8H13O2(103); +OH(18)+2BF(1)(+M)<=>C8H13O2(103)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.056e+01 -9.626e-01 -1.980e-01 7.590e-03 / + CHEB/ 2.000e+00 1.363e+00 -1.631e-01 -2.369e-02 / + CHEB/ -3.934e-01 5.520e-01 4.019e-03 -2.095e-02 / + CHEB/ -2.726e-01 2.099e-01 2.433e-02 -8.771e-03 / + CHEB/ -1.107e-01 1.116e-01 1.469e-02 -5.497e-03 / + CHEB/ -7.172e-02 5.147e-02 1.425e-02 -3.812e-03 / +DUPLICATE + +! Reaction index: Chemkin #574; RMG #569 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H13O2(103); +C8H13O2(55)(+M)<=>C8H13O2(103)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.590e-01 6.668e-01 -1.399e-01 9.169e-03 / + CHEB/ 1.032e+01 1.041e+00 -1.707e-01 -7.315e-03 / + CHEB/ -8.721e-01 5.835e-01 -4.292e-02 -1.931e-02 / + CHEB/ -4.635e-01 2.849e-01 2.984e-03 -1.061e-02 / + CHEB/ -2.521e-01 1.429e-01 5.592e-03 -2.802e-03 / + CHEB/ -1.274e-01 6.684e-02 5.800e-03 -1.378e-03 / + +! Reaction index: Chemkin #575; RMG #570 +! Library reaction: restart +! Flux pairs: OH(18), C8H13O2(103); 2BF(1), C8H13O2(103); +OH(18)+2BF(1)(+M)<=>C8H13O2(103)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.134e+01 -7.614e-03 -5.261e-03 -2.913e-03 / + CHEB/ 2.773e+01 1.029e-02 7.099e-03 3.917e-03 / + CHEB/ 3.703e-01 -2.808e-03 -1.919e-03 -1.039e-03 / + CHEB/ 4.817e-02 -1.713e-04 -1.283e-04 -8.179e-05 / + CHEB/ 1.258e-03 3.048e-04 2.101e-04 1.158e-04 / + CHEB/ -1.737e-03 -1.587e-04 -1.073e-04 -5.685e-05 / +DUPLICATE + +! Reaction index: Chemkin #576; RMG #571 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O2(62); OH(18), H(19); +OH(18)+2BF(1)(+M)<=>H(19)+C8H12O2(62)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.931e+00 -1.149e+00 -2.534e-01 1.177e-02 / + CHEB/ 1.567e+01 7.115e-01 -8.098e-03 -6.590e-02 / + CHEB/ 6.583e-02 1.659e-01 9.984e-02 -1.101e-02 / + CHEB/ -2.729e-02 8.525e-02 4.717e-02 1.168e-02 / + CHEB/ -8.955e-03 6.974e-02 2.075e-02 5.528e-03 / + CHEB/ -3.194e-02 1.738e-02 1.318e-02 3.837e-03 / + +! Reaction index: Chemkin #577; RMG #572 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O2(100); OH(18), H(19); +OH(18)+2BF(1)(+M)<=>H(19)+C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.519e+01 -7.653e-01 -2.720e-01 -1.800e-02 / + CHEB/ 2.207e+01 5.274e-01 1.016e-01 -5.003e-02 / + CHEB/ -2.718e-01 5.848e-02 6.819e-02 2.311e-02 / + CHEB/ -1.389e-01 6.087e-02 2.884e-02 1.081e-02 / + CHEB/ -5.223e-02 5.863e-02 2.117e-02 1.899e-03 / + CHEB/ -4.440e-02 1.157e-02 9.818e-03 4.304e-03 / + +! Reaction index: Chemkin #578; RMG #573 +! Library reaction: restart +! Flux pairs: C8H13O2(55), H(19); C8H13O2(55), C8H12O2(62); +C8H13O2(55)(+M)<=>H(19)+C8H12O2(62)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.154e+01 7.751e-01 -2.642e-01 1.347e-02 / + CHEB/ 2.554e+01 6.494e-01 -3.277e-02 -6.434e-02 / + CHEB/ -2.025e-01 1.807e-01 8.949e-02 -1.711e-02 / + CHEB/ -2.062e-01 1.150e-01 4.794e-02 5.740e-03 / + CHEB/ -1.554e-01 8.963e-02 2.401e-02 3.087e-03 / + CHEB/ -8.650e-02 2.658e-02 1.627e-02 3.133e-03 / + +! Reaction index: Chemkin #579; RMG #574 +! Library reaction: restart +! Flux pairs: C8H13O2(55), H(19); C8H13O2(55), C8H12O2(100); +C8H13O2(55)(+M)<=>H(19)+C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.948e+01 1.198e+00 -2.829e-01 -1.712e-02 / + CHEB/ 3.235e+01 4.955e-01 8.530e-02 -5.316e-02 / + CHEB/ -4.350e-01 6.212e-02 6.492e-02 1.865e-02 / + CHEB/ -3.051e-01 7.525e-02 3.166e-02 8.362e-03 / + CHEB/ -2.029e-01 7.067e-02 2.456e-02 1.133e-03 / + CHEB/ -1.013e-01 1.812e-02 1.256e-02 4.556e-03 / + +! Reaction index: Chemkin #580; RMG #575 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H12O2(62)+PB8(20)<=>2BF(1)+C8H13O2(103) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #581; RMG #576 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H12O2(100)+PB8(20)<=>2BF(1)+C8H13O2(103) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #582; RMG #577 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(62)+PB9(21)<=>2BF(1)+C8H13O2(103) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #583; RMG #578 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(100)+PB9(21)<=>2BF(1)+C8H13O2(103) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #584; RMG #579 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(62)+PB10(22)<=>2BF(1)+C8H13O2(103) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #585; RMG #580 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H12O2(100)+PB10(22)<=>2BF(1)+C8H13O2(103) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #586; RMG #581 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(62), C8H13O2(103); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H12O2(62)<=>O2(16)+C8H13O2(103) 5.689540e-02 4.126 21.217 + +! Reaction index: Chemkin #587; RMG #582 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(100), C8H13O2(103); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C8H12O2(100)<=>O2(16)+C8H13O2(103) 5.412430e-02 4.061 4.314 + +! Reaction index: Chemkin #588; RMG #583 +! Library reaction: restart +! Flux pairs: C8H13O2(103), H(19); C8H13O2(103), C8H12O2(62); +C8H13O2(103)(+M)<=>H(19)+C8H12O2(62)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.136e+01 8.791e-01 -2.588e-01 2.629e-02 / + CHEB/ 2.565e+01 5.621e-01 1.025e-02 -5.919e-02 / + CHEB/ -1.999e-01 1.653e-01 6.531e-02 -1.391e-02 / + CHEB/ -1.890e-01 1.165e-01 3.276e-02 -2.169e-03 / + CHEB/ -1.455e-01 8.240e-02 1.980e-02 -2.120e-03 / + CHEB/ -7.619e-02 2.421e-02 1.462e-02 2.340e-03 / + +! Reaction index: Chemkin #589; RMG #584 +! Library reaction: restart +! Flux pairs: C8H13O2(103), H(19); C8H13O2(103), C8H12O2(100); +C8H13O2(103)(+M)<=>H(19)+C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.940e+01 1.340e+00 -2.703e-01 -3.392e-02 / + CHEB/ 3.249e+01 3.466e-01 9.951e-02 -1.978e-02 / + CHEB/ -4.247e-01 6.975e-02 4.554e-02 1.383e-02 / + CHEB/ -2.816e-01 8.528e-02 3.175e-02 2.490e-03 / + CHEB/ -1.883e-01 6.596e-02 2.524e-02 1.458e-03 / + CHEB/ -8.928e-02 1.616e-02 1.031e-02 3.868e-03 / + +! Reaction index: Chemkin #590; RMG #585 +! Library reaction: restart +! Flux pairs: C8H12O2(104), C8H12O2(56); +C8H12O2(104)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.671e+00 -1.351e-01 -2.413e-01 -5.348e-02 / + CHEB/ 1.283e+01 7.129e-01 4.759e-02 1.774e-02 / + CHEB/ -9.289e-02 3.154e-01 -2.878e-02 1.066e-02 / + CHEB/ -1.276e-01 2.310e-01 1.063e-03 -4.257e-03 / + CHEB/ -1.228e-01 1.303e-01 1.693e-02 -3.545e-03 / + CHEB/ -9.141e-02 4.570e-02 1.324e-02 -2.095e-03 / + +! Reaction index: Chemkin #591; RMG #586 +! Library reaction: restart +! Flux pairs: C8H12O2(60), C8H12O2(104); +C8H12O2(60)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.406e+00 3.608e-01 -1.653e-02 -5.661e-03 / + CHEB/ 1.384e+01 3.467e-01 -8.881e-02 2.287e-02 / + CHEB/ -1.643e-01 3.187e-01 -5.716e-02 -1.275e-02 / + CHEB/ -2.444e-01 2.188e-01 -6.964e-03 -9.913e-03 / + CHEB/ -1.620e-01 1.079e-01 7.632e-03 -5.346e-03 / + CHEB/ -8.832e-02 4.457e-02 1.134e-02 -3.902e-03 / + +! Reaction index: Chemkin #592; RMG #587 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(104); +C8H12O2(70)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.059e+00 1.498e+00 5.409e-04 -2.944e-03 / + CHEB/ 4.345e+00 -5.526e-01 -4.110e-02 1.914e-02 / + CHEB/ 6.120e-01 1.138e-01 -1.441e-01 8.071e-04 / + CHEB/ 3.839e-02 4.263e-01 -6.384e-02 -2.643e-02 / + CHEB/ -1.706e-01 2.663e-01 5.585e-02 -2.851e-02 / + CHEB/ -1.264e-01 3.598e-02 7.216e-02 5.603e-03 / + +! Reaction index: Chemkin #593; RMG #588 +! Library reaction: restart +! Flux pairs: C8H12O2(75), C8H12O2(104); +C8H12O2(75)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.485e+00 1.508e+00 -2.662e-03 -4.572e-03 / + CHEB/ 4.899e+00 -5.536e-01 -3.110e-02 1.973e-02 / + CHEB/ 5.966e-01 6.182e-02 -1.392e-01 1.836e-03 / + CHEB/ 1.165e-01 3.985e-01 -7.305e-02 -2.268e-02 / + CHEB/ -1.596e-01 2.827e-01 4.334e-02 -2.920e-02 / + CHEB/ -1.436e-01 5.830e-02 7.520e-02 4.796e-04 / + +! Reaction index: Chemkin #594; RMG #589 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(104); +C8H12O2(62)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.128e+00 1.402e+00 2.090e-02 5.586e-04 / + CHEB/ 2.244e+00 -4.803e-01 -1.069e-01 2.293e-02 / + CHEB/ 5.884e-01 4.287e-01 -1.639e-01 -1.243e-02 / + CHEB/ -3.724e-02 4.660e-01 2.182e-02 -4.487e-02 / + CHEB/ -1.372e-01 1.277e-01 9.138e-02 -2.197e-03 / + CHEB/ -1.094e-01 -7.643e-03 1.223e-02 2.700e-02 / + +! Reaction index: Chemkin #595; RMG #590 +! Library reaction: restart +! Flux pairs: C8H12O2(84), C8H12O2(104); +C8H12O2(84)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.100e+00 -1.062e+00 -1.301e-01 -2.997e-03 / + CHEB/ 1.560e+01 1.178e+00 -2.034e-01 -5.333e-03 / + CHEB/ -4.941e-02 6.089e-01 -2.362e-02 -3.900e-02 / + CHEB/ -1.306e-01 2.009e-01 4.523e-02 -5.814e-03 / + CHEB/ -8.103e-02 4.619e-02 1.961e-02 1.082e-02 / + CHEB/ -9.544e-02 2.285e-02 3.816e-03 2.866e-03 / + +! Reaction index: Chemkin #596; RMG #591 +! Library reaction: restart +! Flux pairs: C8H12O2(85), C8H12O2(104); +C8H12O2(85)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.096e+01 -2.648e+00 -2.356e-01 1.392e-02 / + CHEB/ 1.712e+01 1.727e+00 -3.064e-01 -7.902e-03 / + CHEB/ -1.378e-02 7.297e-01 1.676e-03 -5.089e-02 / + CHEB/ -2.887e-01 1.438e-01 7.853e-02 -5.509e-03 / + CHEB/ -1.208e-01 1.612e-02 1.943e-02 1.397e-02 / + CHEB/ -8.088e-02 4.300e-02 -9.052e-03 3.089e-03 / + +! Reaction index: Chemkin #597; RMG #592 +! Library reaction: restart +! Flux pairs: C8H12O2(104), C8H12O2(102); +C8H12O2(104)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.072e+01 -4.082e-01 -2.795e-02 3.903e-03 / + CHEB/ 1.483e+01 -1.473e-01 -1.887e-01 2.710e-02 / + CHEB/ 6.984e-01 6.481e-01 -2.079e-01 -1.353e-02 / + CHEB/ -7.008e-02 5.608e-01 1.543e-02 -4.962e-02 / + CHEB/ -1.582e-01 1.367e-01 1.055e-01 -6.830e-03 / + CHEB/ -1.044e-01 -3.049e-02 2.775e-02 2.489e-02 / + +! Reaction index: Chemkin #598; RMG #593 +! Library reaction: restart +! Flux pairs: 2BF(1), C8H12O2(104); OH(18), H(19); +OH(18)+2BF(1)(+M)<=>H(19)+C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.429e+00 -2.119e+00 -2.992e-01 -6.857e-03 / + CHEB/ 7.271e+00 1.268e+00 -8.138e-03 -2.756e-02 / + CHEB/ 1.481e-01 3.492e-01 3.559e-02 -1.662e-02 / + CHEB/ -5.935e-02 1.234e-01 4.583e-02 -1.568e-02 / + CHEB/ 1.511e-02 8.311e-02 3.382e-02 -2.719e-03 / + CHEB/ -2.378e-02 2.874e-02 1.928e-02 4.234e-03 / + +! Reaction index: Chemkin #599; RMG #594 +! Library reaction: restart +! Flux pairs: C8H13O2(55), H(19); C8H13O2(55), C8H12O2(104); +C8H13O2(55)(+M)<=>H(19)+C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.692e+00 -4.457e-01 -3.002e-01 7.148e-03 / + CHEB/ 1.614e+01 1.234e+00 -4.148e-02 -3.742e-02 / + CHEB/ -2.389e-01 4.387e-01 2.153e-02 -1.406e-02 / + CHEB/ -2.369e-01 1.754e-01 3.058e-02 -1.270e-02 / + CHEB/ -1.241e-01 1.077e-01 2.400e-02 -7.289e-03 / + CHEB/ -7.779e-02 4.149e-02 1.932e-02 -1.202e-03 / + +! Reaction index: Chemkin #600; RMG #595 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); O2(16), hydroperoxyl(17); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H13O2(103)<=>hydroperoxyl(17)+C8H12O2(104) 1.144180e+13 0.000 3.395 + +! Reaction index: Chemkin #601; RMG #596 +! Library reaction: restart +! Flux pairs: C8H13O2(103), H(19); C8H13O2(103), C8H12O2(104); +C8H13O2(103)(+M)<=>H(19)+C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.841e+00 3.749e-01 -1.010e-01 1.149e-02 / + CHEB/ 1.562e+01 5.937e-01 -1.261e-01 -2.730e-03 / + CHEB/ -3.228e-01 3.457e-01 -2.624e-02 -2.476e-02 / + CHEB/ -1.949e-01 1.789e-01 1.560e-02 -2.064e-02 / + CHEB/ -1.132e-01 9.160e-02 1.911e-02 -8.642e-03 / + CHEB/ -6.694e-02 3.734e-02 1.680e-02 -2.037e-03 / + +! Reaction index: Chemkin #602; RMG #597 +! Library reaction: restart +! Flux pairs: C8H13O2(103), H(19); C8H13O2(103), C8H12O2(56); +C8H13O2(103)(+M)<=>H(19)+C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.734e+00 -7.586e-01 -2.277e-01 7.916e-03 / + CHEB/ 1.401e+01 1.399e+00 -1.184e-01 -3.147e-02 / + CHEB/ -4.090e-01 4.825e-01 2.525e-02 -1.606e-02 / + CHEB/ -2.335e-01 1.825e-01 2.423e-02 -7.100e-03 / + CHEB/ -9.323e-02 1.090e-01 1.541e-02 -6.111e-03 / + CHEB/ -6.586e-02 4.800e-02 1.622e-02 -3.436e-03 / + +! Reaction index: Chemkin #603; RMG #598 +! Library reaction: restart +! Flux pairs: C8H13O2(103), H(19); C8H13O2(103), C8H12O2(60); +C8H13O2(103)(+M)<=>H(19)+C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.989e+00 -7.430e-01 -2.297e-01 7.883e-03 / + CHEB/ 1.417e+01 1.403e+00 -1.150e-01 -3.200e-02 / + CHEB/ -3.492e-01 4.806e-01 2.636e-02 -1.584e-02 / + CHEB/ -2.445e-01 1.815e-01 2.468e-02 -7.202e-03 / + CHEB/ -1.114e-01 1.085e-01 1.596e-02 -6.187e-03 / + CHEB/ -7.427e-02 4.729e-02 1.660e-02 -3.352e-03 / + +! Reaction index: Chemkin #604; RMG #599 +! Library reaction: restart +! Flux pairs: C8H12O2(104), C8H12O2(79); +C8H12O2(104)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.770e+01 2.614e-01 -2.216e-01 -4.119e-02 / + CHEB/ 1.841e+01 9.583e-01 -8.308e-03 2.496e-02 / + CHEB/ 3.389e-01 4.238e-01 -1.882e-02 -1.395e-02 / + CHEB/ -5.747e-02 2.426e-01 3.033e-02 -1.000e-02 / + CHEB/ -9.301e-02 1.258e-01 2.478e-02 2.785e-03 / + CHEB/ -1.044e-01 4.853e-02 5.651e-03 4.010e-03 / + +! Reaction index: Chemkin #605; RMG #600 +! Library reaction: restart +! Flux pairs: C8H12O2(104), C8H12O2(99); +C8H12O2(104)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.006e+01 -4.320e-01 -2.603e-01 2.651e-02 / + CHEB/ 2.079e+01 1.599e+00 -1.189e-01 -6.234e-02 / + CHEB/ 3.314e-02 4.829e-01 8.581e-02 -1.714e-02 / + CHEB/ -2.818e-01 7.443e-02 3.979e-02 2.067e-02 / + CHEB/ -1.746e-01 4.486e-02 -1.206e-02 7.870e-03 / + CHEB/ -1.152e-01 5.621e-02 -5.606e-03 -3.711e-03 / + +! Reaction index: Chemkin #606; RMG #601 +! Library reaction: restart +! Flux pairs: C8H12O2(104), C8H12O2(100); +C8H12O2(104)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.071e+01 4.483e-01 -2.289e-01 -2.946e-02 / + CHEB/ 2.142e+01 1.009e+00 -2.850e-02 1.436e-02 / + CHEB/ 1.596e-01 4.298e-01 7.666e-03 -2.319e-02 / + CHEB/ -1.314e-01 2.436e-01 3.341e-02 -3.201e-03 / + CHEB/ -1.452e-01 1.391e-01 1.349e-02 7.808e-03 / + CHEB/ -1.248e-01 5.190e-02 3.249e-03 2.455e-03 / + +! Reaction index: Chemkin #607; RMG #602 +! Library reaction: restart +! Flux pairs: C8H12O2(104), OH(18); C8H12O2(104), 2BF_radical_3(8); +C8H12O2(104)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.207e+01 -1.178e+00 -1.496e-01 3.345e-02 / + CHEB/ 2.413e+01 8.510e-01 -9.354e-02 -3.629e-02 / + CHEB/ -9.706e-02 4.252e-01 3.869e-02 -2.199e-02 / + CHEB/ -1.717e-01 2.483e-01 1.592e-02 6.058e-03 / + CHEB/ -1.564e-01 1.377e-01 -1.193e-03 2.753e-03 / + CHEB/ -1.187e-01 4.373e-02 8.312e-03 -2.661e-03 / + +! Reaction index: Chemkin #608; RMG #603 +! Library reaction: restart +! Flux pairs: C8H12O2(104), OH(18); C8H12O2(104), C8H11O(14); +C8H12O2(104)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.700e+01 -2.682e-02 -2.186e-01 -4.950e-02 / + CHEB/ 3.553e+01 4.114e-01 -1.169e-01 1.007e-02 / + CHEB/ -9.423e-01 5.043e-01 2.789e-02 7.422e-03 / + CHEB/ -3.876e-01 3.141e-01 5.296e-02 -4.879e-03 / + CHEB/ -1.669e-01 7.742e-02 2.433e-02 -3.706e-03 / + CHEB/ -1.189e-01 -2.871e-03 1.290e-02 2.812e-03 / + +! Reaction index: Chemkin #609; RMG #604 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_2(6)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 2.855610e+13 -0.375 0.632 + +! Reaction index: Chemkin #610; RMG #605 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_1(4)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 2.855610e+13 -0.375 0.755 + +! Reaction index: Chemkin #611; RMG #606 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_3(8)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 2.855610e+13 -0.375 2.796 + +! Reaction index: Chemkin #612; RMG #607 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +2BF_radical_0(2)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #613; RMG #608 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C8H11O(10), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(10)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #614; RMG #609 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C8H11O(12), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(12)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #615; RMG #610 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C8H11O(14), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(14)+C8H13O2(103)<=>2BF(1)+C8H12O2(104) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #616; RMG #611 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+C6H7O(36)<=>P1_44(83)+C6H6O(65) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #617; RMG #612 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +R1_44(29)+C6H7O(39)<=>P1_44(83)+C6H6O(65) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #618; RMG #613 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +hydroperoxyl(17)+C8H13O2(103)<=>H2O2(54)+C8H12O2(104) 1.210000e+13 0.000 0.878 + +! Reaction index: Chemkin #619; RMG #614 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+C6H7O(36)<=>H2(63)+C6H6O(65) 1.191690e+10 0.568 0.000 + +! Reaction index: Chemkin #620; RMG #615 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); H(19), H2(63); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +H(19)+C6H7O(39)<=>H2(63)+C6H6O(65) 2.169000e+13 0.000 4.572 + +! Reaction index: Chemkin #621; RMG #616 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); H(19), H2(63); +! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +H(19)+C8H13O2(103)<=>H2(63)+C8H12O2(104) 2.000000e+13 0.000 0.378 + +! Reaction index: Chemkin #622; RMG #617 +! Library reaction: restart +! Flux pairs: C7H8O(105), C7H8O(64); +C7H8O(105)(+M)<=>C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.811e+00 -1.734e+00 -2.760e-01 -2.347e-02 / + CHEB/ 1.351e+01 1.039e+00 -9.679e-02 6.010e-02 / + CHEB/ -9.937e-02 4.062e-01 -7.932e-02 3.870e-03 / + CHEB/ -4.430e-01 1.532e-01 2.660e-02 -1.108e-02 / + CHEB/ -2.705e-01 3.342e-02 4.733e-02 9.142e-04 / + CHEB/ -1.209e-01 3.015e-03 1.885e-02 5.581e-03 / + +! Reaction index: Chemkin #623; RMG #618 +! Library reaction: restart +! Flux pairs: C7H8O(67), C7H8O(105); +C7H8O(67)(+M)<=>C7H8O(105)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.034e+00 -8.390e-02 -6.084e-02 -3.598e-02 / + CHEB/ 3.783e+00 9.363e-01 -1.325e-01 9.498e-02 / + CHEB/ -2.967e-01 6.120e-01 -8.273e-02 -1.858e-02 / + CHEB/ -5.363e-01 1.979e-01 7.170e-02 -4.382e-02 / + CHEB/ -2.423e-01 2.059e-02 6.937e-02 2.312e-03 / + CHEB/ -9.069e-02 -1.347e-03 6.847e-03 9.734e-03 / + +! Reaction index: Chemkin #624; RMG #619 +! Library reaction: restart +! Flux pairs: C7H8O(68), C7H8O(105); +C7H8O(68)(+M)<=>C7H8O(105)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.252e+00 -4.165e-01 -4.684e-02 -5.556e-02 / + CHEB/ 1.322e+01 4.898e-01 -3.015e-03 1.025e-01 / + CHEB/ -5.486e-03 4.037e-01 -1.309e-01 1.798e-02 / + CHEB/ -4.422e-01 2.327e-01 5.718e-03 -3.101e-02 / + CHEB/ -2.966e-01 5.597e-02 5.572e-02 -1.104e-02 / + CHEB/ -1.204e-01 -7.321e-04 2.447e-02 6.751e-03 / + +! Reaction index: Chemkin #625; RMG #620 +! Library reaction: restart +! Flux pairs: C7H8O(69), C7H8O(105); +C7H8O(69)(+M)<=>C7H8O(105)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.270e+00 -1.509e-01 -2.704e-02 -2.660e-02 / + CHEB/ 5.483e+00 6.292e-01 -1.265e-01 7.179e-02 / + CHEB/ 8.230e-02 6.193e-01 -8.268e-02 1.349e-02 / + CHEB/ -5.987e-01 1.896e-01 3.634e-02 -4.725e-02 / + CHEB/ -2.638e-01 3.556e-02 6.876e-02 -4.779e-03 / + CHEB/ -7.327e-02 1.863e-03 1.885e-02 1.247e-02 / + +! Reaction index: Chemkin #626; RMG #621 +! Library reaction: restart +! Flux pairs: C7H8O(105), C7H8O(81); +C7H8O(105)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.219e-01 1.512e-01 -4.838e-02 1.136e-02 / + CHEB/ 7.603e+00 2.753e-01 -8.413e-02 1.861e-02 / + CHEB/ -1.301e-01 2.076e-01 -5.379e-02 9.258e-03 / + CHEB/ -1.170e-01 1.299e-01 -2.189e-02 6.253e-04 / + CHEB/ -8.043e-02 6.792e-02 -8.355e-04 -3.424e-03 / + CHEB/ -5.052e-02 3.085e-02 6.971e-03 -3.181e-03 / + +! Reaction index: Chemkin #627; RMG #622 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_3(8)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.187 + +! Reaction index: Chemkin #628; RMG #623 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_1(4)<=>hydroperoxyl(17)+C8H10O(106) 4.000000e+10 -0.000 0.271 + +! Reaction index: Chemkin #629; RMG #624 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_1(4)<=>H2O2(54)+C8H10O(106) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #630; RMG #625 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 4.0 +O2(16)+2BF_radical_2(6)<=>hydroperoxyl(17)+C8H10O(106) 4.119040e+14 -1.084 4.547 + +! Reaction index: Chemkin #631; RMG #626 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), H(19); 2BF_radical_1(4), C8H10O(106); +2BF_radical_1(4)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.021e+00 1.134e+00 -2.600e-01 -1.384e-04 / + CHEB/ 1.090e+01 6.045e-01 8.414e-02 -5.857e-02 / + CHEB/ -1.691e-01 1.023e-01 7.633e-02 1.128e-02 / + CHEB/ -1.279e-01 5.257e-02 2.733e-02 1.026e-02 / + CHEB/ -9.260e-02 3.816e-02 1.391e-02 2.718e-03 / + CHEB/ -4.008e-02 4.084e-03 6.846e-03 3.530e-03 / + +! Reaction index: Chemkin #632; RMG #627 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), H(19); 2BF_radical_2(6), C8H10O(106); +2BF_radical_2(6)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.877e+00 9.215e-01 1.369e-01 -1.669e-02 / + CHEB/ 1.084e+01 2.340e-01 -1.480e-01 5.454e-02 / + CHEB/ -2.342e-01 2.743e-01 -9.503e-02 4.328e-03 / + CHEB/ -2.366e-01 1.745e-01 -2.722e-02 -5.741e-03 / + CHEB/ -1.329e-01 9.575e-02 1.085e-03 -1.864e-02 / + CHEB/ -4.789e-02 3.222e-02 1.318e-02 -1.627e-02 / + +! Reaction index: Chemkin #633; RMG #628 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), H(19); 2BF_radical_0(2), C8H10O(106); +2BF_radical_0(2)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.504e+00 -4.658e-01 -1.701e-01 -7.099e-04 / + CHEB/ 1.338e+01 1.170e+00 -7.715e-02 9.042e-03 / + CHEB/ 1.888e-01 5.195e-01 -6.214e-02 -2.218e-02 / + CHEB/ -1.917e-01 2.583e-01 8.509e-03 -2.184e-02 / + CHEB/ -1.361e-01 1.071e-01 4.408e-02 -1.932e-02 / + CHEB/ -6.833e-02 9.314e-03 3.915e-02 -5.250e-03 / + +! Reaction index: Chemkin #634; RMG #629 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), H(19); 2BF_radical_3(8), C8H10O(106); +2BF_radical_3(8)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.179e+01 -7.190e-01 4.673e-02 -8.136e-03 / + CHEB/ 1.735e+01 8.410e-01 -2.934e-01 4.034e-02 / + CHEB/ 1.230e-01 6.078e-01 -1.384e-01 -2.684e-02 / + CHEB/ -1.014e-01 2.722e-01 -3.803e-03 -2.684e-02 / + CHEB/ -1.089e-01 9.386e-02 3.163e-02 -2.074e-02 / + CHEB/ -8.148e-02 2.506e-02 2.332e-02 -7.965e-03 / + +! Reaction index: Chemkin #635; RMG #630 +! Library reaction: restart +! Flux pairs: C8H11O(10), H(19); C8H11O(10), C8H10O(106); +C8H11O(10)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.741e-01 5.978e-01 -6.109e-02 -5.252e-02 / + CHEB/ 7.021e+00 6.392e-01 -4.278e-02 6.459e-02 / + CHEB/ 2.638e-01 3.717e-01 -5.258e-02 -3.785e-04 / + CHEB/ -4.229e-02 1.284e-01 -1.015e-02 -1.272e-02 / + CHEB/ -7.445e-02 4.056e-02 1.490e-02 -2.074e-02 / + CHEB/ -7.464e-02 1.193e-02 2.623e-02 -1.249e-02 / + +! Reaction index: Chemkin #636; RMG #631 +! Library reaction: restart +! Flux pairs: C8H11O(12), H(19); C8H11O(12), C8H10O(106); +C8H11O(12)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.624e+00 -1.325e-01 -1.999e-01 -5.370e-02 / + CHEB/ 7.509e+00 1.353e+00 -7.260e-03 2.641e-02 / + CHEB/ 5.254e-01 2.415e-01 -9.522e-03 1.297e-02 / + CHEB/ -1.934e-02 1.252e-01 -1.739e-02 -7.730e-03 / + CHEB/ -1.741e-01 9.257e-02 2.394e-02 -2.119e-02 / + CHEB/ -1.209e-01 2.099e-02 3.450e-02 -9.787e-03 / + +! Reaction index: Chemkin #637; RMG #632 +! Library reaction: restart +! Flux pairs: C8H11O(14), H(19); C8H11O(14), C8H10O(106); +C8H11O(14)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.003e+00 -6.255e-01 3.447e-02 8.250e-03 / + CHEB/ 7.157e+00 9.386e-01 -2.671e-01 4.058e-02 / + CHEB/ 1.924e-01 6.258e-01 -8.701e-02 -3.438e-02 / + CHEB/ -1.877e-01 3.118e-01 1.167e-02 -2.616e-02 / + CHEB/ -1.889e-01 1.437e-01 2.871e-02 -1.776e-02 / + CHEB/ -1.160e-01 3.735e-02 2.818e-02 -7.701e-03 / + +! Reaction index: Chemkin #638; RMG #633 +! Library reaction: restart +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(106), 2BF_peroxyl_1(5); +hydroperoxyl(17)+C8H10O(106)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.633e+00 2.850e-01 -7.277e-02 -6.888e-05 / + CHEB/ 2.753e+00 5.068e-01 -1.219e-01 -3.850e-03 / + CHEB/ -2.271e-02 3.540e-01 -6.743e-02 -1.097e-02 / + CHEB/ -1.089e-01 1.906e-01 -1.569e-02 -1.427e-02 / + CHEB/ -6.714e-02 7.681e-02 1.147e-02 -1.126e-02 / + CHEB/ -3.205e-02 2.333e-02 1.541e-02 -5.423e-03 / + +! Reaction index: Chemkin #639; RMG #634 +! Library reaction: restart +! Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(106), 2BF_peroxyl_2(7); +hydroperoxyl(17)+C8H10O(106)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.763e+00 3.532e-01 -6.555e-02 -3.968e-03 / + CHEB/ 2.723e+00 6.238e-01 -1.058e-01 -1.032e-02 / + CHEB/ -1.615e-01 4.247e-01 -4.887e-02 -1.401e-02 / + CHEB/ -1.705e-01 2.142e-01 2.126e-03 -1.334e-02 / + CHEB/ -8.976e-02 7.150e-02 2.421e-02 -7.598e-03 / + CHEB/ -3.669e-02 9.351e-03 2.163e-02 -1.217e-03 / + +! Reaction index: Chemkin #640; RMG #635 +! Library reaction: restart +! Flux pairs: C8H11O(50), H(19); C8H11O(50), C8H10O(106); +C8H11O(50)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.772e+00 5.353e-01 5.283e-02 2.451e-02 / + CHEB/ 1.154e+01 4.034e-01 -1.486e-01 6.093e-03 / + CHEB/ -1.057e-01 2.932e-01 -9.706e-02 -8.279e-03 / + CHEB/ -2.196e-01 1.938e-01 -3.085e-02 -1.288e-02 / + CHEB/ -1.714e-01 1.074e-01 7.080e-03 -1.726e-02 / + CHEB/ -8.132e-02 3.707e-02 1.842e-02 -1.281e-02 / + +! Reaction index: Chemkin #641; RMG #636 +! Library reaction: restart +! Flux pairs: C8H11O(51), H(19); C8H11O(51), C8H10O(106); +C8H11O(51)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.800e+00 1.328e-01 -1.682e-01 -4.112e-02 / + CHEB/ 1.046e+01 5.718e-01 -8.232e-02 1.559e-02 / + CHEB/ -1.905e-01 4.031e-01 -4.952e-02 -2.594e-03 / + CHEB/ -1.634e-01 2.504e-01 -8.150e-04 -9.271e-03 / + CHEB/ -1.081e-01 1.009e-01 1.346e-02 -1.352e-02 / + CHEB/ -6.119e-02 1.540e-02 1.581e-02 -1.026e-02 / + +! Reaction index: Chemkin #642; RMG #637 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H10O(106); C3H6(33), H(19); +C3H6(33)+C5H5O(25)(+M)<=>H(19)+C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.754e+00 -5.938e-01 -2.189e-01 -2.066e-02 / + CHEB/ 9.973e+00 5.821e-01 1.582e-01 -2.516e-02 / + CHEB/ 2.086e-01 -2.241e-03 5.008e-02 3.305e-02 / + CHEB/ 7.485e-02 -3.054e-03 9.363e-04 7.853e-03 / + CHEB/ 3.603e-02 1.569e-02 4.033e-03 -6.787e-04 / + CHEB/ 4.726e-03 -2.431e-03 1.102e-03 1.183e-03 / + +! Reaction index: Chemkin #643; RMG #638 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(38); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C8H10O(106)(+M)<=>hydroperoxyl(17)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.425e-01 -1.464e+00 -8.816e-02 -5.978e-03 / + CHEB/ 6.958e+00 8.594e-01 -1.133e-01 -1.825e-02 / + CHEB/ 1.996e-01 4.158e-01 1.632e-03 -2.240e-02 / + CHEB/ -1.642e-01 7.621e-02 5.721e-02 -1.079e-02 / + CHEB/ -2.353e-03 -3.575e-02 4.080e-02 4.286e-03 / + CHEB/ 5.987e-02 -1.865e-02 9.231e-03 8.179e-03 / + +! Reaction index: Chemkin #644; RMG #639 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(38); +C8H10O(106)(+M)<=>C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.328e+01 -2.839e-01 -1.116e-01 -4.838e-02 / + CHEB/ 2.061e+01 2.824e+00 1.122e-02 -8.481e-04 / + CHEB/ -7.942e-02 5.273e-01 -2.297e-01 -4.195e-02 / + CHEB/ -5.947e-01 -1.335e-01 1.911e-02 5.151e-02 / + CHEB/ -2.551e-01 1.039e-02 1.263e-01 2.492e-02 / + CHEB/ -6.735e-02 3.602e-02 8.053e-03 -4.274e-02 / + +! Reaction index: Chemkin #645; RMG #640 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 4.0 +2BF_radical_1(4)+2BF_radical_2(6)<=>C8H10O(106)+2BF(1) 4.210600e+14 -0.550 0.000 + +! Reaction index: Chemkin #646; RMG #641 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+2BF_radical_2(6)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #647; RMG #642 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+2BF_radical_1(4)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #648; RMG #643 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+2BF_radical_3(8)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.126 + +! Reaction index: Chemkin #649; RMG #644 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_1(4)<=>C8H10O(106)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #650; RMG #645 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+2BF_radical_2(6)<=>C8H10O(106)+2BF(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #651; RMG #646 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O(10)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #652; RMG #647 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(10)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #653; RMG #648 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O(12)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #654; RMG #649 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(12)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #655; RMG #650 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O(14)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #656; RMG #651 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O(14)<=>C8H10O(106)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #657; RMG #652 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(107); +C8H10O(38)(+M)<=>C8H10O(107)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.506e+01 -2.154e-04 -6.613e-02 -9.499e-02 / + CHEB/ 2.181e+01 1.773e+00 -2.353e-01 2.923e-02 / + CHEB/ 5.047e-01 6.170e-01 -1.346e-01 -2.909e-02 / + CHEB/ -4.446e-01 -3.761e-02 7.060e-02 1.445e-02 / + CHEB/ -3.513e-01 -5.371e-02 8.729e-02 1.016e-02 / + CHEB/ -9.515e-02 9.648e-02 1.938e-02 -1.488e-02 / + +! Reaction index: Chemkin #658; RMG #653 +! Library reaction: restart +! Flux pairs: C8H10O(107), C8H10O(106); +C8H10O(107)(+M)<=>C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.013e+00 8.601e-01 -1.683e-01 8.816e-04 / + CHEB/ 2.724e+00 1.001e+00 -7.561e-02 -4.355e-02 / + CHEB/ -3.946e-01 3.016e-01 5.675e-02 -1.556e-02 / + CHEB/ -2.071e-01 8.942e-02 2.988e-02 9.386e-03 / + CHEB/ -1.426e-01 6.177e-02 2.250e-03 7.257e-03 / + CHEB/ -9.447e-02 4.017e-02 -2.644e-03 2.445e-03 / + +! Reaction index: Chemkin #659; RMG #654 +! Library reaction: restart +! Flux pairs: C6H6O(65), C6H6O(66); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C6H6O(65)(+M)<=>hydroperoxyl(17)+C6H6O(66)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.424e+01 -2.503e-05 -1.747e-05 -9.860e-06 / + CHEB/ 2.664e+01 -1.789e-05 -1.248e-05 -7.047e-06 / + CHEB/ 2.936e-01 -1.466e-05 -1.023e-05 -5.775e-06 / + CHEB/ 3.968e-02 -6.193e-06 -4.321e-06 -2.439e-06 / + CHEB/ -1.393e-02 -2.318e-06 -1.617e-06 -9.127e-07 / + CHEB/ -1.889e-02 -3.888e-07 -2.712e-07 -1.530e-07 / + +! Reaction index: Chemkin #660; RMG #655 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O(46); R1_44(29), R1_44(29); +R1_44(29)+C5H5O(25)(+M)<=>R1_44(29)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.801e+00 -2.725e-01 -1.229e-01 -2.462e-02 / + CHEB/ 1.306e+01 1.775e-01 7.609e-02 1.081e-02 / + CHEB/ 2.357e-01 8.854e-02 2.843e-02 -2.975e-03 / + CHEB/ -8.945e-02 -2.463e-02 -7.137e-03 2.241e-03 / + CHEB/ -9.620e-02 -3.228e-03 4.371e-03 4.571e-03 / + CHEB/ -4.442e-02 -7.817e-04 1.218e-03 1.017e-03 / + +! Reaction index: Chemkin #661; RMG #656 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), H(19); CHO(108), CO(71); +CHO(108)+M<=>H(19)+CO(71)+M 5.700e+11 0.660 14.870 +P1_44(83)/2.00/ H2O(147)/6.00/ CO2(135)/2.00/ CO(71)/1.50/ H2(63)/2.00/ + +! Reaction index: Chemkin #662; RMG #657 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO(71); O2(16), hydroperoxyl(17); +O2(16)+CHO(108)<=>hydroperoxyl(17)+CO(71) 7.580000e+12 0.000 0.410 + +! Reaction index: Chemkin #663; RMG #658 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO(71); H(19), H2(63); +H(19)+CHO(108)<=>H2(63)+CO(71) 7.340000e+13 0.000 0.000 + +! Reaction index: Chemkin #664; RMG #659 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO(71); CHO(108), H2(63); CHO(108), CO(71); +CHO(108)+CHO(108)=>H2(63)+CO(71)+CO(71) 3.000000e+12 0.000 0.000 + +! Reaction index: Chemkin #665; RMG #660 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO(71); R1_44(29), P1_44(83); +CHO(108)+R1_44(29)<=>CO(71)+P1_44(83) 2.650000e+13 0.000 0.000 + +! Reaction index: Chemkin #666; RMG #661 +! Library reaction: NOx2018 +! Flux pairs: CHO(108), CH2CO(61); R1_44(29), H2(63); +CHO(108)+R1_44(29)<=>H2(63)+CH2CO(61) 1.000e+00 0.000 0.000 + PLOG/ 0.050000 6.100e+06 1.240 -1.733 / + PLOG/ 0.100000 1.100e+07 1.180 -1.303 / + PLOG/ 1.000000 4.900e+08 0.750 0.842 / + PLOG/ 10.000000 1.600e+11 0.109 4.387 / + +! Reaction index: Chemkin #667; RMG #662 +! Library reaction: JetSurF2.0 +! Flux pairs: C2H4(30), C2H5(35); CHO(108), CO(71); +CHO(108)+C2H4(30)<=>CO(71)+C2H5(35) 1.000000e+07 2.000 8.000 + +! Reaction index: Chemkin #668; RMG #663 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+2BF_radical_2(6)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #669; RMG #664 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+2BF_radical_1(4)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #670; RMG #665 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+2BF_radical_3(8)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #671; RMG #666 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+2BF_radical_0(2)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #672; RMG #667 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H11O(10)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #673; RMG #668 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H11O(12)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #674; RMG #669 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H11O(14)<=>CO(71)+2BF(1) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #675; RMG #670 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +CHO(108)+2BF_radical_2(6)<=>CO(71)+2BF(1) 1.200000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #676; RMG #671 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +CHO(108)+2BF_radical_1(4)<=>CO(71)+2BF(1) 1.200000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #677; RMG #672 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +CHO(108)+2BF_radical_3(8)<=>CO(71)+2BF(1) 1.200000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #678; RMG #673 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+2BF_radical_0(2)<=>CO(71)+2BF(1) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #679; RMG #674 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+C8H11O(10)<=>CO(71)+2BF(1) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #680; RMG #675 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+C8H11O(12)<=>CO(71)+2BF(1) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #681; RMG #676 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF(1); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO +CHO(108)+C8H11O(14)<=>CO(71)+2BF(1) 9.033000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #682; RMG #677 +! Library reaction: restart +! Flux pairs: CHO(108), CO(71); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C +hydroperoxyl(17)+CHO(108)<=>H2O2(54)+CO(71) 5.120000e+13 0.000 0.000 + +! Reaction index: Chemkin #683; RMG #678 +! Library reaction: CurranPentane +! Flux pairs: C4H5-N(72), CH2CHCHO(109); O2(16), CHO(108); +O2(16)+C4H5-N(72)<=>CHO(108)+CH2CHCHO(109) 9.200000e+16 -1.390 1.010 + +! Reaction index: Chemkin #684; RMG #679 +! Library reaction: JetSurF2.0 +! Flux pairs: CH2CHCHO(109), C2H4(30); H(19), CHO(108); +H(19)+CH2CHCHO(109)<=>CHO(108)+C2H4(30) 1.080000e+11 0.454 5.820 + +! Reaction index: Chemkin #685; RMG #680 +! Library reaction: restart +! Flux pairs: CH2CHCHO(109), CO(71); CH2CHCHO(109), C2H4(30); +CH2CHCHO(109)(+M)<=>CO(71)+C2H4(30)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.729e+01 7.701e-01 -2.070e-01 2.937e-02 / + CHEB/ 2.247e+01 6.790e-01 -2.278e-02 -4.915e-02 / + CHEB/ -4.933e-01 2.137e-01 5.166e-02 -1.871e-02 / + CHEB/ -2.487e-01 3.026e-02 3.041e-02 3.731e-03 / + CHEB/ -1.006e-01 -1.797e-02 6.766e-03 6.249e-03 / + CHEB/ -3.154e-02 -1.866e-02 -2.568e-03 2.819e-03 / + +! Reaction index: Chemkin #686; RMG #681 +! Library reaction: restart +! Flux pairs: C5H5O(25), C6H7O(39); R1_44(29), H(19); +R1_44(29)+C5H5O(25)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.116e+00 -1.326e+00 -2.057e-01 -8.477e-03 / + CHEB/ 5.326e+00 8.706e-01 -1.504e-02 -3.065e-02 / + CHEB/ 2.860e-01 2.775e-01 5.769e-02 -5.912e-03 / + CHEB/ -1.271e-01 2.161e-02 5.532e-02 3.237e-03 / + CHEB/ -6.951e-02 -1.935e-02 2.392e-02 4.652e-03 / + CHEB/ -9.156e-03 3.439e-03 -6.536e-04 3.395e-03 / + +! Reaction index: Chemkin #687; RMG #682 +! Library reaction: restart +! Flux pairs: C5H5O(25), C6H7O(36); R1_44(29), H(19); +R1_44(29)+C5H5O(25)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.556e+00 -6.468e-01 -2.246e-01 -2.291e-02 / + CHEB/ 1.028e+01 4.237e-01 1.032e-01 -2.033e-02 / + CHEB/ 1.730e-01 1.463e-01 4.149e-02 2.331e-03 / + CHEB/ -5.326e-02 8.321e-04 1.688e-02 4.047e-03 / + CHEB/ -4.031e-02 -2.588e-02 5.429e-03 7.315e-03 / + CHEB/ -2.235e-02 3.029e-03 -1.148e-03 3.363e-03 / + +! Reaction index: Chemkin #688; RMG #683 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(31); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.143e+00 -2.558e-02 -1.739e-02 -9.336e-03 / + CHEB/ 1.116e+01 2.144e-02 1.455e-02 7.777e-03 / + CHEB/ 3.090e-01 6.025e-03 4.048e-03 2.121e-03 / + CHEB/ 6.598e-02 -3.915e-03 -2.613e-03 -1.349e-03 / + CHEB/ 2.032e-03 -2.264e-03 -1.523e-03 -7.996e-04 / + CHEB/ -1.173e-02 1.491e-04 8.173e-05 2.291e-05 / +DUPLICATE + +! Reaction index: Chemkin #689; RMG #684 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(110); +C8H10O(38)(+M)<=>C8H10O(110)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.413e+01 -1.332e+00 -3.579e-01 -7.470e-02 / + CHEB/ 2.209e+01 1.749e+00 -1.316e-01 1.604e-02 / + CHEB/ 5.633e-01 6.031e-01 -8.507e-02 -1.114e-02 / + CHEB/ -3.757e-01 1.105e-01 5.699e-02 1.556e-03 / + CHEB/ -3.680e-01 2.581e-02 6.141e-02 4.872e-03 / + CHEB/ -1.313e-01 7.622e-02 9.419e-03 -1.232e-03 / + +! Reaction index: Chemkin #690; RMG #685 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(110); +C8H10O(106)(+M)<=>C8H10O(110)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.956e+00 -3.312e-01 -4.090e-01 -1.100e-01 / + CHEB/ 1.589e+01 9.356e-01 7.438e-02 4.147e-02 / + CHEB/ -5.313e-01 2.782e-01 -6.879e-02 9.052e-03 / + CHEB/ -3.193e-01 2.262e-01 2.156e-03 -5.840e-03 / + CHEB/ -1.769e-01 1.398e-01 3.131e-02 2.004e-03 / + CHEB/ -1.117e-01 5.024e-02 1.284e-02 1.313e-03 / + +! Reaction index: Chemkin #691; RMG #686 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+2BF_radical_2(6)<=>H2O2(54)+C8H10O(106) 2.059520e+14 -1.084 0.000 + +! Reaction index: Chemkin #692; RMG #687 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H(19)+2BF_radical_1(4)<=>H2(63)+C8H10O(106) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #693; RMG #688 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H(19)+2BF_radical_2(6)<=>H2(63)+C8H10O(106) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #694; RMG #689 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(111); +C8H10O(38)(+M)<=>C8H10O(111)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.545e+01 3.816e-01 -2.674e-01 -1.030e-01 / + CHEB/ 2.186e+01 1.379e+00 -1.559e-02 -7.105e-03 / + CHEB/ 8.029e-01 4.835e-01 -7.275e-02 -6.708e-03 / + CHEB/ -2.955e-01 9.876e-02 3.427e-02 1.140e-02 / + CHEB/ -3.997e-01 1.067e-03 5.422e-02 1.096e-02 / + CHEB/ -1.626e-01 4.203e-02 1.632e-02 5.872e-04 / + +! Reaction index: Chemkin #695; RMG #690 +! Library reaction: restart +! Flux pairs: C8H10O(111), C8H10O(106); +C8H10O(111)(+M)<=>C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.258e+00 1.526e+00 -3.280e-01 -1.356e-01 / + CHEB/ 1.432e+01 6.014e-01 1.564e-01 1.809e-02 / + CHEB/ -6.099e-01 1.662e-01 -3.072e-02 9.588e-03 / + CHEB/ -4.176e-01 1.755e-01 1.502e-02 5.092e-03 / + CHEB/ -2.676e-01 1.048e-01 3.389e-02 7.057e-03 / + CHEB/ -1.430e-01 2.847e-02 1.476e-02 2.986e-03 / + +! Reaction index: Chemkin #696; RMG #691 +! Library reaction: restart +! Flux pairs: C8H10O(111), C8H10O(110); +C8H10O(111)(+M)<=>C8H10O(110)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.852e+00 7.415e-01 -1.644e-01 4.209e-03 / + CHEB/ 2.903e+00 8.882e-01 -9.737e-02 -3.721e-02 / + CHEB/ -3.055e-01 2.640e-01 4.896e-02 -1.980e-02 / + CHEB/ -1.511e-01 5.858e-02 3.727e-02 7.202e-03 / + CHEB/ -1.036e-01 3.516e-02 8.470e-03 9.730e-03 / + CHEB/ -7.020e-02 2.323e-02 -3.418e-04 5.805e-03 / + +! Reaction index: Chemkin #697; RMG #692 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); R1_44(29), P1_44(83); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +R1_44(29)+C8H13O2(103)<=>P1_44(83)+C8H12O2(104) 8.490000e+13 0.000 0.269 + +! Reaction index: Chemkin #698; RMG #693 +! Library reaction: restart +! Flux pairs: C6H8O(89), C7H9O(40); C2H4(30), R1_44(29); +C2H4(30)+C6H8O(89)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.568e+01 -4.037e-01 -2.015e-01 -5.133e-02 / + CHEB/ 2.149e+01 3.276e-01 1.460e-01 2.177e-02 / + CHEB/ -1.987e-01 8.381e-02 5.301e-02 2.205e-02 / + CHEB/ -2.187e-01 7.839e-03 9.749e-03 8.159e-03 / + CHEB/ -9.994e-02 -1.040e-02 -4.327e-03 1.934e-04 / + CHEB/ -2.987e-02 -8.993e-03 -5.268e-03 -1.882e-03 / + +! Reaction index: Chemkin #699; RMG #694 +! Library reaction: restart +! Flux pairs: C6H8O(89), 2BF_radical_1(4); C3H6(33), R1_44(29); +C3H6(33)+C6H8O(89)(+M)<=>R1_44(29)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.707e+01 -4.052e-01 -2.024e-01 -5.169e-02 / + CHEB/ 2.135e+01 3.271e-01 1.456e-01 2.161e-02 / + CHEB/ -1.663e-01 8.643e-02 5.475e-02 2.282e-02 / + CHEB/ -2.297e-01 1.181e-02 1.201e-02 9.006e-03 / + CHEB/ -1.158e-01 -9.625e-03 -3.715e-03 5.829e-04 / + CHEB/ -3.713e-02 -1.050e-02 -6.046e-03 -2.073e-03 / + +! Reaction index: Chemkin #700; RMG #695 +! Library reaction: restart +! Flux pairs: C8H10O(107), C8H10O(110); +C8H10O(107)(+M)<=>C8H10O(110)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.400e+00 7.015e-01 -1.107e-01 -1.096e-01 / + CHEB/ 1.417e+01 4.542e-01 2.155e-02 1.140e-01 / + CHEB/ -6.271e-01 3.145e-01 -1.112e-01 5.239e-03 / + CHEB/ -4.584e-01 2.541e-01 -8.245e-04 -1.020e-02 / + CHEB/ -2.578e-01 1.096e-01 2.641e-02 7.135e-03 / + CHEB/ -1.241e-01 2.617e-02 3.625e-03 5.478e-03 / + +! Reaction index: Chemkin #701; RMG #696 +! Library reaction: restart +! Flux pairs: C6H8O(89), C8H11O(10); C3H6(33), R1_44(29); +C3H6(33)+C6H8O(89)(+M)<=>R1_44(29)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.993e+01 -5.294e-09 -3.694e-09 -2.086e-09 / + CHEB/ 2.585e+01 3.139e-09 2.191e-09 1.237e-09 / + CHEB/ 1.442e-01 6.025e-11 4.204e-11 2.373e-11 / + CHEB/ -2.455e-02 -6.583e-12 -4.584e-12 -2.584e-12 / + CHEB/ -1.752e-02 4.068e-12 2.833e-12 1.599e-12 / + CHEB/ -6.918e-03 2.311e-12 1.621e-12 9.224e-13 / + +! Reaction index: Chemkin #702; RMG #697 +! Library reaction: restart +! Flux pairs: C5H5O3(112), O2(16); C5H5O3(112), C5H5O(25); +C5H5O3(112)(+M)<=>O2(16)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.769e+00 4.856e-01 -1.756e-01 1.087e-03 / + CHEB/ 2.654e+00 7.197e-01 -9.341e-02 -8.183e-03 / + CHEB/ -1.183e-01 2.467e-01 3.169e-03 -3.573e-02 / + CHEB/ -8.681e-02 9.764e-02 2.974e-02 -1.457e-02 / + CHEB/ -5.969e-02 5.120e-02 1.900e-02 -3.173e-03 / + CHEB/ -3.285e-02 1.940e-02 1.065e-02 5.243e-05 / + +! Reaction index: Chemkin #703; RMG #698 +! Library reaction: restart +! Flux pairs: C5H5O3(112), C5H5O3(31); +C5H5O3(112)(+M)<=>C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.988e+00 2.302e+00 -1.512e-01 -9.940e-03 / + CHEB/ 1.710e+00 6.325e-01 -7.242e-02 1.162e-02 / + CHEB/ -2.108e-01 2.997e-01 -3.638e-02 -2.449e-02 / + CHEB/ -4.305e-02 1.576e-01 -1.073e-03 -1.681e-02 / + CHEB/ -6.105e-02 8.063e-02 1.005e-02 -7.174e-03 / + CHEB/ -6.452e-02 2.914e-02 1.168e-02 -2.620e-03 / + +! Reaction index: Chemkin #704; RMG #699 +! Library reaction: restart +! Flux pairs: C5H5O3(112), C5H5O3(28); +C5H5O3(112)(+M)<=>C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.627e+01 3.970e+00 -2.039e-02 -1.121e-02 / + CHEB/ 2.584e+01 -1.331e-02 -9.104e-03 -4.941e-03 / + CHEB/ -1.550e+00 -4.876e-04 -3.521e-04 -2.116e-04 / + CHEB/ -6.233e-01 8.149e-03 5.515e-03 2.931e-03 / + CHEB/ -4.826e-01 8.757e-03 5.924e-03 3.146e-03 / + CHEB/ -2.182e-01 3.297e-03 2.217e-03 1.163e-03 / + +! Reaction index: Chemkin #705; RMG #700 +! Library reaction: restart +! Flux pairs: C5H5O3(42), C5H5O3(112); +C5H5O3(42)(+M)<=>C5H5O3(112)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.468e+01 3.974e+00 -1.703e-02 -8.559e-03 / + CHEB/ 2.618e+01 -3.533e-02 -2.314e-02 -1.155e-02 / + CHEB/ -1.655e+00 -4.823e-03 -3.195e-03 -1.633e-03 / + CHEB/ -5.659e-01 1.659e-02 1.061e-02 5.038e-03 / + CHEB/ -3.113e-01 1.823e-02 1.150e-02 5.297e-03 / + CHEB/ -4.671e-02 7.302e-03 4.417e-03 1.839e-03 / + +! Reaction index: Chemkin #706; RMG #701 +! Library reaction: restart +! Flux pairs: C5H5O3(82), C5H5O3(112); +C5H5O3(82)(+M)<=>C5H5O3(112)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.107e+01 3.961e+00 -2.688e-02 -1.466e-02 / + CHEB/ 2.813e+01 -2.408e-02 -1.636e-02 -8.765e-03 / + CHEB/ -1.545e+00 2.292e-04 1.328e-04 4.594e-05 / + CHEB/ -6.380e-01 1.534e-02 1.031e-02 5.414e-03 / + CHEB/ -4.653e-01 1.472e-02 9.858e-03 5.130e-03 / + CHEB/ -1.879e-01 4.696e-03 3.096e-03 1.561e-03 / + +! Reaction index: Chemkin #707; RMG #702 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(112); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(112)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.559e+00 -4.539e-03 -3.149e-03 -1.758e-03 / + CHEB/ 1.507e+01 4.329e-05 3.248e-05 2.079e-05 / + CHEB/ 6.179e-02 3.682e-03 2.549e-03 1.417e-03 / + CHEB/ 9.656e-02 -7.253e-04 -5.025e-04 -2.798e-04 / + CHEB/ 2.591e-03 -1.223e-03 -8.435e-04 -4.652e-04 / + CHEB/ -6.103e-04 -5.022e-05 -3.489e-05 -1.954e-05 / + +! Reaction index: Chemkin #708; RMG #703 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(113); C5H5O(25), C6H8O(113); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.320e+01 3.438e-01 -6.435e-02 2.052e-03 / + CHEB/ -9.530e-01 5.732e-01 -9.185e-02 -2.543e-03 / + CHEB/ -4.647e-01 3.328e-01 -2.564e-02 -9.492e-03 / + CHEB/ -2.204e-01 1.270e-01 1.367e-02 -7.092e-03 / + CHEB/ -9.047e-02 2.404e-02 1.732e-02 -7.319e-04 / + CHEB/ -3.686e-02 -1.865e-03 7.121e-03 2.298e-03 / +DUPLICATE + +! Reaction index: Chemkin #709; RMG #704 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(113); +C6H8O(86)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.585e+00 7.373e-01 -1.187e-01 1.273e-02 / + CHEB/ 3.432e+00 1.064e+00 -1.189e-01 -1.322e-02 / + CHEB/ -6.810e-01 4.658e-01 3.214e-02 -1.629e-02 / + CHEB/ -5.594e-01 9.922e-02 5.038e-02 -1.888e-03 / + CHEB/ -2.893e-01 -6.379e-03 1.956e-02 5.865e-03 / + CHEB/ -1.127e-01 -7.764e-03 -7.556e-04 2.442e-03 / + +! Reaction index: Chemkin #710; RMG #705 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(113); +C6H8O(88)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.054e+00 5.444e-01 -9.057e-02 1.530e-02 / + CHEB/ 7.515e+00 8.067e-01 -1.187e-01 -5.651e-03 / + CHEB/ -2.916e-01 4.068e-01 7.651e-03 -1.055e-02 / + CHEB/ -4.545e-01 1.101e-01 4.066e-02 -4.732e-03 / + CHEB/ -3.476e-01 -8.907e-04 2.538e-02 3.245e-03 / + CHEB/ -1.715e-01 -1.298e-02 5.818e-03 3.526e-03 / + +! Reaction index: Chemkin #711; RMG #706 +! Library reaction: restart +! Flux pairs: C6H8O(113), C6H8O(89); +C6H8O(113)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.864e+00 4.140e-01 -9.752e-02 6.066e-03 / + CHEB/ 1.297e+01 6.648e-01 -1.300e-01 -4.870e-03 / + CHEB/ -4.255e-01 3.726e-01 -3.703e-02 -1.684e-02 / + CHEB/ -2.588e-01 1.462e-01 1.093e-02 -1.184e-02 / + CHEB/ -1.110e-01 3.696e-02 1.626e-02 -2.491e-03 / + CHEB/ -3.849e-02 5.800e-03 7.221e-03 1.826e-03 / + +! Reaction index: Chemkin #712; RMG #707 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(113); +C6H8O(90)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.982e-01 5.583e-01 -8.508e-02 1.856e-02 / + CHEB/ 7.220e+00 7.992e-01 -1.281e-01 -1.058e-02 / + CHEB/ -2.750e-01 4.129e-01 1.130e-02 -9.207e-03 / + CHEB/ -4.757e-01 1.099e-01 4.124e-02 -4.486e-03 / + CHEB/ -3.525e-01 -1.758e-03 2.493e-02 3.120e-03 / + CHEB/ -1.659e-01 -1.298e-02 5.599e-03 3.490e-03 / + +! Reaction index: Chemkin #713; RMG #708 +! Library reaction: restart +! Flux pairs: C6H8O(93), C6H8O(113); +C6H8O(93)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.910e+00 -3.422e-02 -3.346e-01 -2.522e-02 / + CHEB/ 7.991e+00 1.128e+00 -2.527e-02 -1.761e-02 / + CHEB/ -3.805e-01 3.358e-01 -2.936e-03 3.015e-03 / + CHEB/ -4.759e-01 7.243e-02 2.524e-02 -3.769e-03 / + CHEB/ -3.317e-01 2.157e-02 3.100e-02 1.778e-03 / + CHEB/ -1.676e-01 1.357e-02 1.586e-02 3.841e-03 / + +! Reaction index: Chemkin #714; RMG #709 +! Library reaction: restart +! Flux pairs: C6H8O(113), C6H8O(95); +C6H8O(113)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.707e+00 -1.128e+00 -1.503e-01 5.648e-03 / + CHEB/ 1.468e+01 1.284e+00 -1.634e-01 -2.683e-02 / + CHEB/ -2.890e-01 5.977e-01 9.211e-03 -2.532e-02 / + CHEB/ -4.166e-01 1.652e-01 4.122e-02 -4.734e-03 / + CHEB/ -2.201e-01 1.906e-02 1.836e-02 6.237e-03 / + CHEB/ -8.205e-02 -3.825e-03 1.356e-03 3.870e-03 / + +! Reaction index: Chemkin #715; RMG #710 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(113); C5H5O(25), C6H8O(113); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.320e+01 3.438e-01 -6.435e-02 2.051e-03 / + CHEB/ -9.530e-01 5.732e-01 -9.185e-02 -2.543e-03 / + CHEB/ -4.647e-01 3.328e-01 -2.564e-02 -9.493e-03 / + CHEB/ -2.204e-01 1.270e-01 1.367e-02 -7.092e-03 / + CHEB/ -9.048e-02 2.404e-02 1.732e-02 -7.314e-04 / + CHEB/ -3.686e-02 -1.865e-03 7.121e-03 2.299e-03 / +DUPLICATE + +! Reaction index: Chemkin #716; RMG #711 +! Library reaction: restart +! Flux pairs: C6H8O(113), R1_44(29); C6H8O(113), C5H5O(46); +C6H8O(113)(+M)<=>R1_44(29)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.538e+01 1.946e+00 -3.249e-02 -1.348e-02 / + CHEB/ 3.002e+01 -4.648e-02 -2.769e-02 -1.143e-02 / + CHEB/ -2.806e-01 2.370e-02 1.333e-02 4.780e-03 / + CHEB/ -2.075e-01 4.113e-02 2.319e-02 8.277e-03 / + CHEB/ -6.335e-02 8.524e-03 4.915e-03 1.829e-03 / + CHEB/ -4.292e-02 -8.156e-03 -3.804e-03 -6.072e-04 / + +! Reaction index: Chemkin #717; RMG #712 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(56); +C8H12O2(114)(+M)<=>C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.717e+00 7.659e-01 -3.759e-01 -5.521e-02 / + CHEB/ 2.493e+00 1.509e+00 9.447e-02 -1.312e-02 / + CHEB/ -6.533e-01 3.529e-01 5.103e-02 2.075e-02 / + CHEB/ -2.879e-01 1.770e-01 1.609e-02 1.164e-02 / + CHEB/ -1.815e-01 1.112e-01 7.776e-03 3.045e-03 / + CHEB/ -1.088e-01 3.934e-02 2.611e-03 -8.124e-04 / + +! Reaction index: Chemkin #718; RMG #713 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(60); +C8H12O2(114)(+M)<=>C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.136e+00 1.310e+00 -1.464e-01 -1.327e-02 / + CHEB/ 2.489e+00 1.142e+00 -3.149e-02 -3.907e-03 / + CHEB/ -6.247e-01 3.410e-01 2.419e-02 2.395e-03 / + CHEB/ -3.626e-01 1.535e-01 6.072e-03 9.144e-03 / + CHEB/ -2.149e-01 8.392e-02 -4.001e-03 1.622e-03 / + CHEB/ -1.042e-01 3.659e-02 -1.062e-03 -3.790e-03 / + +! Reaction index: Chemkin #719; RMG #714 +! Library reaction: restart +! Flux pairs: C8H12O2(70), C8H12O2(114); +C8H12O2(70)(+M)<=>C8H12O2(114)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.495e+00 2.248e+00 -1.182e-01 -7.164e-03 / + CHEB/ 1.974e+00 5.883e-01 -1.508e-02 -4.698e-05 / + CHEB/ 6.319e-02 1.578e-01 -2.689e-02 -4.732e-03 / + CHEB/ 1.001e-01 1.407e-01 -6.326e-03 1.847e-03 / + CHEB/ -6.327e-02 1.468e-01 1.866e-03 -1.531e-03 / + CHEB/ -1.273e-01 1.100e-01 1.348e-02 -6.135e-03 / + +! Reaction index: Chemkin #720; RMG #715 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(75); +C8H12O2(114)(+M)<=>C8H12O2(75)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.872e+00 2.199e+00 -1.228e-01 -6.970e-03 / + CHEB/ 1.838e+00 6.073e-01 -7.150e-03 1.339e-03 / + CHEB/ 7.384e-02 1.625e-01 -2.978e-02 -5.429e-03 / + CHEB/ 1.538e-01 1.370e-01 -5.448e-03 1.592e-04 / + CHEB/ -4.605e-02 1.350e-01 2.411e-03 -1.230e-03 / + CHEB/ -1.242e-01 1.052e-01 9.773e-03 -4.754e-03 / + +! Reaction index: Chemkin #721; RMG #716 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H12O2(114); +C8H12O2(62)(+M)<=>C8H12O2(114)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.862e+00 2.575e+00 -1.339e-01 -4.705e-04 / + CHEB/ 2.910e-01 3.559e-01 3.751e-03 -1.692e-02 / + CHEB/ 4.102e-01 1.091e-01 -1.792e-02 1.229e-02 / + CHEB/ 2.886e-02 2.869e-01 -4.146e-02 -4.736e-04 / + CHEB/ -1.841e-01 2.220e-01 1.909e-02 -1.865e-02 / + CHEB/ -1.437e-01 3.092e-02 4.878e-02 -7.072e-03 / + +! Reaction index: Chemkin #722; RMG #717 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(84); +C8H12O2(114)(+M)<=>C8H12O2(84)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.118e+00 -2.115e-02 -2.409e-01 -1.825e-02 / + CHEB/ 3.823e+00 1.805e+00 -1.076e-01 -1.751e-02 / + CHEB/ -4.130e-01 5.508e-01 6.940e-04 -8.284e-03 / + CHEB/ -2.493e-01 2.042e-01 1.705e-02 -3.393e-03 / + CHEB/ -1.596e-01 8.293e-02 1.612e-02 1.089e-03 / + CHEB/ -1.147e-01 2.923e-02 5.843e-03 2.430e-03 / + +! Reaction index: Chemkin #723; RMG #718 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(85); +C8H12O2(114)(+M)<=>C8H12O2(85)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.927e+00 -1.481e+00 -2.811e-01 -7.654e-03 / + CHEB/ 5.297e+00 2.189e+00 -9.713e-02 1.315e-03 / + CHEB/ -6.839e-01 6.169e-01 2.829e-02 -9.243e-03 / + CHEB/ -6.723e-01 1.959e-01 5.692e-02 -1.162e-02 / + CHEB/ -3.421e-01 6.583e-02 3.079e-02 2.953e-03 / + CHEB/ -1.348e-01 4.094e-02 -7.996e-03 4.330e-03 / + +! Reaction index: Chemkin #724; RMG #719 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(102); +C8H12O2(114)(+M)<=>C8H12O2(102)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.398e+00 7.312e-01 -1.772e-01 2.928e-03 / + CHEB/ 4.294e+00 6.394e-01 -7.220e-02 -1.175e-02 / + CHEB/ 3.714e-01 3.169e-01 -6.759e-02 1.373e-02 / + CHEB/ -5.327e-02 4.054e-01 -6.208e-02 -2.400e-03 / + CHEB/ -2.338e-01 2.692e-01 1.875e-02 -2.186e-02 / + CHEB/ -1.640e-01 3.952e-02 5.600e-02 -9.585e-03 / + +! Reaction index: Chemkin #725; RMG #720 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(104); +C8H12O2(114)(+M)<=>C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.226e+00 6.829e-01 -1.564e-01 7.365e-06 / + CHEB/ 5.230e+00 2.660e-01 3.384e-02 -2.004e-02 / + CHEB/ 5.426e-01 1.634e-01 -4.692e-02 2.255e-02 / + CHEB/ -1.281e-02 3.557e-01 -5.127e-02 -6.559e-03 / + CHEB/ -2.025e-01 2.172e-01 3.597e-02 -2.305e-02 / + CHEB/ -1.408e-01 1.644e-02 4.836e-02 -1.466e-03 / + +! Reaction index: Chemkin #726; RMG #721 +! Library reaction: CurranPentane +! Flux pairs: CH2O(115), CHO(108); O2(16), hydroperoxyl(17); +O2(16)+CH2O(115)<=>hydroperoxyl(17)+CHO(108) 8.070000e+15 0.000 53.420 + +! Reaction index: Chemkin #727; RMG #722 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CH2O(115); CHO(108), CO(71); +CHO(108)+CHO(108)<=>CO(71)+CH2O(115) 1.800000e+13 0.000 0.000 + +! Reaction index: Chemkin #728; RMG #723 +! Library reaction: CurranPentane +! Flux pairs: H(19), CH2O(115); CHO(108), CH2O(115); +H(19)+CHO(108)(+M)<=>CH2O(115)(+M) 1.090e+12 0.480 -0.260 +P1_44(83)/2.00/ H2O(147)/6.00/ CO2(135)/2.00/ CO(71)/1.50/ H2(63)/2.00/ + LOW/ 1.350e+24 -2.570 1.425 / + TROE/ 7.824e-01 271 2.76e+03 6.57e+03 / + +! Reaction index: Chemkin #729; RMG #724 +! Library reaction: CurranPentane +! Flux pairs: H2(63), CH2O(115); CO(71), CH2O(115); +H2(63)+CO(71)(+M)<=>CH2O(115)(+M) 4.300e+07 1.500 79.600 +P1_44(83)/2.00/ H2O(147)/6.00/ CO2(135)/2.00/ CO(71)/1.50/ H2(63)/2.00/ + LOW/ 5.070e+27 -3.420 84.348 / + TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / + +! Reaction index: Chemkin #730; RMG #725 +! Library reaction: CurranPentane +! Flux pairs: CH2O(115), CHO(108); H(19), H2(63); +H(19)+CH2O(115)<=>H2(63)+CHO(108) 5.740000e+07 1.900 2.740 + +! Reaction index: Chemkin #731; RMG #726 +! Library reaction: CurranPentane +! Flux pairs: CH2O(115), CHO(108); R1_44(29), P1_44(83); +CH2O(115)+R1_44(29)<=>CHO(108)+P1_44(83) 3.830000e+01 3.360 4.312 + +! Reaction index: Chemkin #732; RMG #727 +! Library reaction: CurranPentane +! Flux pairs: CH2O(115), CHO(108); hydroperoxyl(17), H2O2(54); +hydroperoxyl(17)+CH2O(115)<=>H2O2(54)+CHO(108) 1.880000e+04 2.700 11.520 + +! Reaction index: Chemkin #733; RMG #728 +! Library reaction: CurranPentane +! Flux pairs: R1_44(29), CH2O(115); OH(18), H2(63); +OH(18)+R1_44(29)<=>H2(63)+CH2O(115) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 3.502e+05 1.441 -3.244 / + PLOG/ 0.100000 8.854e+05 1.327 -2.975 / + PLOG/ 1.000000 1.650e+07 0.973 -2.010 / + PLOG/ 10.000000 5.374e+09 0.287 0.280 / + PLOG/ 100.000000 9.494e+18 -2.199 9.769 / + +! Reaction index: Chemkin #734; RMG #729 +! Library reaction: CurranPentane +! Flux pairs: R1_44(29), CH2O(115); O2(16), OH(18); +O2(16)+R1_44(29)<=>OH(18)+CH2O(115) 2.641000e+00 3.283 8.105 + +! Reaction index: Chemkin #735; RMG #730 +! Library reaction: CurranPentane +! Flux pairs: C2H4(30), CH2O(115); OH(18), R1_44(29); +OH(18)+C2H4(30)<=>CH2O(115)+R1_44(29) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 5.350e+00 2.920 -1.733 / + PLOG/ 0.025000 3.190e+01 2.710 -1.172 / + PLOG/ 0.100000 5.550e+02 2.360 -0.181 / + PLOG/ 1.000000 1.780e+05 1.680 2.060 / + PLOG/ 10.000000 2.370e+09 0.560 6.007 / + PLOG/ 100.000000 2.760e+13 -0.500 11.455 / + +! Reaction index: Chemkin #736; RMG #731 +! Library reaction: CurranPentane +! Flux pairs: C3H6OOH1-3(32), OH(18); C3H6OOH1-3(32), CH2O(115); C3H6OOH1-3(32), C2H4(30); +C3H6OOH1-3(32)=>OH(18)+CH2O(115)+C2H4(30) 2.890000e+09 1.300 26.700 + +! Reaction index: Chemkin #737; RMG #732 +! Library reaction: NOx2018 +! Flux pairs: CH2O(115), CO(71); H(19), H(19); H(19), H2(63); +H(19)+CH2O(115)<=>H(19)+H2(63)+CO(71) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 7.200e+08 1.903 11.733 / + PLOG/ 1.000000 5.100e+07 2.182 11.524 / + PLOG/ 10.000000 1.100e+09 1.812 13.163 / + +! Reaction index: Chemkin #738; RMG #733 +! Library reaction: NOx2018 +! Flux pairs: CH2O(115), CO(71); hydroperoxyl(17), H(19); hydroperoxyl(17), H2O2(54); +hydroperoxyl(17)+CH2O(115)<=>H(19)+H2O2(54)+CO(71) 2.500000e+14 0.027 30.120 + +! Reaction index: Chemkin #739; RMG #734 +! Library reaction: NOx2018 +! Flux pairs: CH2O(115), CO(71); O2(16), H(19); O2(16), hydroperoxyl(17); +O2(16)+CH2O(115)<=>H(19)+hydroperoxyl(17)+CO(71) 1.400000e+15 0.027 56.388 + +! Reaction index: Chemkin #740; RMG #735 +! Library reaction: NOx2018 +! Flux pairs: CH2O(115), CO(71); R1_44(29), H(19); R1_44(29), P1_44(83); +CH2O(115)+R1_44(29)<=>H(19)+CO(71)+P1_44(83) 1.900000e+11 0.887 24.224 + +! Reaction index: Chemkin #741; RMG #736 +! Library reaction: JetSurF2.0 +! Flux pairs: C2H5(35), CH2O(115); hydroperoxyl(17), OH(18); hydroperoxyl(17), R1_44(29); +hydroperoxyl(17)+C2H5(35)<=>OH(18)+CH2O(115)+R1_44(29) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #742; RMG #737 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(24), C2H5(35); hydroperoxyl(17), OH(18); hydroperoxyl(17), CH2O(115); +hydroperoxyl(17)+NC3H7(24)<=>OH(18)+CH2O(115)+C2H5(35) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #743; RMG #738 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(44), NC3H7(24); hydroperoxyl(17), OH(18); hydroperoxyl(17), CH2O(115); +hydroperoxyl(17)+PC4H9(44)<=>OH(18)+CH2O(115)+NC3H7(24) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #744; RMG #739 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(79); +C8H12O2(114)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.543e+00 1.922e+00 -3.227e-01 -8.247e-02 / + CHEB/ 8.775e+00 1.018e+00 1.243e-01 5.511e-02 / + CHEB/ 5.901e-02 3.068e-01 -3.161e-02 -5.295e-03 / + CHEB/ -1.721e-01 2.151e-01 3.138e-02 -1.073e-02 / + CHEB/ -1.495e-01 1.057e-01 3.547e-02 8.996e-04 / + CHEB/ -1.001e-01 2.374e-02 1.180e-02 1.850e-03 / + +! Reaction index: Chemkin #745; RMG #740 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(99); +C8H12O2(114)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.217e+00 1.303e+00 -2.973e-01 -2.869e-03 / + CHEB/ 1.143e+01 1.539e+00 -5.953e-02 -3.528e-02 / + CHEB/ -1.938e-01 4.376e-01 6.675e-02 -2.885e-02 / + CHEB/ -4.053e-01 7.394e-02 5.868e-02 1.602e-02 / + CHEB/ -2.350e-01 2.127e-02 7.723e-03 8.895e-03 / + CHEB/ -1.109e-01 3.228e-02 -6.076e-04 -3.184e-03 / + +! Reaction index: Chemkin #746; RMG #741 +! Library reaction: restart +! Flux pairs: C8H12O2(114), C8H12O2(100); +C8H12O2(114)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.956e+00 2.223e+00 -2.625e-01 -5.659e-02 / + CHEB/ 1.216e+01 8.783e-01 3.685e-02 3.611e-02 / + CHEB/ -6.816e-02 3.167e-01 8.695e-03 -2.343e-02 / + CHEB/ -2.391e-01 1.904e-01 4.844e-02 -4.509e-03 / + CHEB/ -1.870e-01 9.827e-02 2.778e-02 6.392e-03 / + CHEB/ -1.107e-01 2.434e-02 7.880e-03 2.804e-03 / + +! Reaction index: Chemkin #747; RMG #742 +! Library reaction: restart +! Flux pairs: C8H12O2(114), OH(18); C8H12O2(114), 2BF_radical_3(8); +C8H12O2(114)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.595e+00 6.361e-01 -1.503e-01 2.068e-02 / + CHEB/ 1.515e+01 6.475e-01 -5.158e-02 -2.627e-02 / + CHEB/ -2.713e-01 2.859e-01 5.373e-02 -2.661e-02 / + CHEB/ -2.740e-01 1.689e-01 3.538e-02 4.121e-03 / + CHEB/ -1.954e-01 8.842e-02 1.007e-02 3.937e-03 / + CHEB/ -1.017e-01 1.567e-02 1.112e-02 -1.402e-03 / + +! Reaction index: Chemkin #748; RMG #743 +! Library reaction: restart +! Flux pairs: C8H12O2(114), OH(18); C8H12O2(114), C8H11O(14); +C8H12O2(114)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.408e+01 1.663e+00 -1.741e-01 -5.808e-02 / + CHEB/ 2.723e+01 -9.706e-02 -2.797e-02 5.636e-03 / + CHEB/ -8.463e-01 1.898e-01 8.064e-02 1.234e-02 / + CHEB/ -3.942e-01 1.691e-01 6.257e-02 4.830e-03 / + CHEB/ -1.823e-01 3.098e-02 1.174e-02 4.174e-03 / + CHEB/ -1.041e-01 -9.963e-03 2.154e-03 5.464e-03 / + +! Reaction index: Chemkin #749; RMG #744 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C +CHO(108)+PB8(20)<=>CH2O(115)+2BF(1) 2.410000e+11 0.000 0.000 + +! Reaction index: Chemkin #750; RMG #745 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+PB9(21)<=>CH2O(115)+2BF(1) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #751; RMG #746 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+PB10(22)<=>CH2O(115)+2BF(1) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #752; RMG #747 +! Library reaction: restart +! Flux pairs: C2H5(35), C2H4(30); CHO(108), CH2O(115); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C +! Multiplied by reaction path degeneracy 3.0 +CHO(108)+C2H5(35)<=>CH2O(115)+C2H4(30) 8.670000e+12 0.000 0.000 + +! Reaction index: Chemkin #753; RMG #748 +! Library reaction: restart +! Flux pairs: NC3H7(24), C3H6(33); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+NC3H7(24)<=>CH2O(115)+C3H6(33) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #754; RMG #749 +! Library reaction: restart +! Flux pairs: IC3H7(43), C3H6(33); CHO(108), CH2O(115); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +CHO(108)+IC3H7(43)<=>CH2O(115)+C3H6(33) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #755; RMG #750 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+2BF_radical_3(8)<=>CH2O(115)+C8H10O(38) 9.640000e+11 0.000 0.707 + +! Reaction index: Chemkin #756; RMG #751 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+2BF_radical_2(6)<=>CH2O(115)+C8H10O(38) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #757; RMG #752 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+C6H7O(36)<=>CH2O(115)+C6H6O(65) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #758; RMG #753 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); CHO(108), CH2O(115); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +CHO(108)+C6H7O(39)<=>CH2O(115)+C6H6O(65) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #759; RMG #754 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); CHO(108), CH2O(115); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +CHO(108)+C8H13O2(103)<=>CH2O(115)+C8H12O2(104) 1.810000e+14 0.000 0.919 + +! Reaction index: Chemkin #760; RMG #755 +! Library reaction: restart +! Flux pairs: 2BF(1), NC3H7(24); 2BF(1), C5H5O(48); +2BF(1)(+M)<=>NC3H7(24)+C5H5O(48)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.152e+01 -1.576e+00 -2.557e-01 2.597e-02 / + CHEB/ 3.561e+01 1.050e+00 -3.294e-01 -4.255e-02 / + CHEB/ 1.544e-01 7.465e-01 2.499e-02 -4.494e-02 / + CHEB/ -4.444e-01 1.817e-01 9.835e-02 2.612e-02 / + CHEB/ -2.157e-01 -4.806e-02 8.766e-03 9.893e-03 / + CHEB/ -4.385e-03 -2.344e-02 -1.186e-02 -2.151e-02 / + +! Reaction index: Chemkin #761; RMG #756 +! Library reaction: restart +! Flux pairs: C6H8O(113), C7H9O(40); C2H4(30), R1_44(29); +C2H4(30)+C6H8O(113)(+M)<=>R1_44(29)+C7H9O(40)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.191e+01 -4.893e-01 -1.955e-01 -2.138e-02 / + CHEB/ 1.799e+01 5.424e-01 1.949e-01 3.732e-03 / + CHEB/ -1.462e-01 2.722e-02 3.764e-02 2.369e-02 / + CHEB/ -7.421e-02 -6.637e-02 -2.408e-02 1.708e-03 / + CHEB/ 1.601e-02 -2.570e-02 -1.649e-02 -6.418e-03 / + CHEB/ 1.975e-02 2.590e-03 -1.611e-03 -2.961e-03 / + +! Reaction index: Chemkin #762; RMG #757 +! Library reaction: restart +! Flux pairs: C6H8O(113), 2BF_radical_1(4); C3H6(33), R1_44(29); +C3H6(33)+C6H8O(113)(+M)<=>R1_44(29)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.319e+01 -5.076e-01 -2.070e-01 -2.460e-02 / + CHEB/ 1.810e+01 5.301e-01 1.917e-01 3.116e-03 / + CHEB/ -1.156e-01 6.297e-02 5.248e-02 2.541e-02 / + CHEB/ -9.757e-02 -5.751e-02 -1.747e-02 5.333e-03 / + CHEB/ 1.067e-02 -3.652e-02 -2.055e-02 -6.089e-03 / + CHEB/ 2.465e-02 -3.657e-03 -5.592e-03 -4.645e-03 / + +! Reaction index: Chemkin #763; RMG #758 +! Library reaction: restart +! Flux pairs: OH(18), C8H13O2(116); 2BF(1), C8H13O2(116); +OH(18)+2BF(1)(+M)<=>C8H13O2(116)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.252e+01 5.071e-01 -7.310e-02 -1.034e-05 / + CHEB/ -7.015e-01 8.094e-01 -8.310e-02 -1.092e-02 / + CHEB/ -5.226e-01 4.246e-01 9.253e-03 -1.653e-02 / + CHEB/ -2.809e-01 1.512e-01 3.977e-02 -6.544e-03 / + CHEB/ -1.350e-01 3.625e-02 2.666e-02 2.486e-03 / + CHEB/ -5.832e-02 -2.256e-03 1.213e-02 3.542e-03 / + +! Reaction index: Chemkin #764; RMG #759 +! Library reaction: restart +! Flux pairs: C8H13O2(116), C8H13O2(103); +C8H13O2(116)(+M)<=>C8H13O2(103)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.367e+00 8.472e-01 -2.246e-01 -1.686e-02 / + CHEB/ 1.149e+01 1.323e+00 -1.078e-01 -1.063e-03 / + CHEB/ -5.901e-01 5.415e-01 -6.824e-03 -1.839e-02 / + CHEB/ -3.600e-01 2.376e-01 2.177e-02 1.228e-03 / + CHEB/ -2.240e-01 1.275e-01 8.022e-03 2.210e-03 / + CHEB/ -1.222e-01 5.692e-02 4.806e-03 -2.869e-03 / + +! Reaction index: Chemkin #765; RMG #760 +! Library reaction: restart +! Flux pairs: C8H13O2(116), C8H13O2(55); +C8H13O2(116)(+M)<=>C8H13O2(55)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.023e+01 1.484e-02 -3.555e-01 -1.254e-02 / + CHEB/ 1.277e+01 2.070e+00 -8.271e-02 -2.772e-02 / + CHEB/ -7.309e-01 5.935e-01 2.901e-02 -1.449e-02 / + CHEB/ -4.200e-01 2.356e-01 2.552e-02 -7.872e-04 / + CHEB/ -2.155e-01 1.526e-01 1.521e-02 -1.672e-03 / + CHEB/ -1.295e-01 6.512e-02 1.401e-02 -2.347e-03 / + +! Reaction index: Chemkin #766; RMG #761 +! Library reaction: restart +! Flux pairs: C8H13O2(116), OH(18); C8H13O2(116), C8H12O(23); +C8H13O2(116)(+M)<=>OH(18)+C8H12O(23)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.566e+01 1.988e+00 -8.013e-03 -4.460e-03 / + CHEB/ 3.592e+01 -8.983e-03 -6.195e-03 -3.418e-03 / + CHEB/ 1.127e-02 -3.407e-03 -2.351e-03 -1.299e-03 / + CHEB/ -1.487e-01 3.244e-03 2.236e-03 1.232e-03 / + CHEB/ -1.612e-01 4.586e-03 3.153e-03 1.729e-03 / + CHEB/ -7.708e-02 2.842e-03 1.947e-03 1.060e-03 / + +! Reaction index: Chemkin #767; RMG #762 +! Library reaction: restart +! Flux pairs: C8H13O2(116), H(19); C8H13O2(116), C8H12O2(104); +C8H13O2(116)(+M)<=>H(19)+C8H12O2(104)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.878e+00 1.435e+00 -2.099e-01 -3.491e-02 / + CHEB/ 1.625e+01 4.977e-01 1.423e-01 -2.632e-03 / + CHEB/ 5.093e-02 2.846e-02 2.921e-02 1.212e-02 / + CHEB/ -1.003e-01 -1.328e-03 1.195e-02 1.002e-02 / + CHEB/ -1.146e-01 2.080e-02 8.841e-03 3.698e-03 / + CHEB/ -6.216e-02 2.399e-03 2.522e-03 1.469e-03 / + +! Reaction index: Chemkin #768; RMG #763 +! Library reaction: restart +! Flux pairs: C8H13O2(116), H(19); C8H13O2(116), C8H12O2(62); +C8H13O2(116)(+M)<=>H(19)+C8H12O2(62)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.691e+01 8.231e-01 -2.519e-01 1.518e-02 / + CHEB/ 2.649e+01 6.876e-01 -1.726e-02 -6.450e-02 / + CHEB/ 7.845e-02 1.684e-01 8.934e-02 -1.695e-02 / + CHEB/ -1.137e-01 9.836e-02 4.697e-02 8.812e-03 / + CHEB/ -1.314e-01 7.685e-02 2.194e-02 4.750e-03 / + CHEB/ -8.294e-02 2.018e-02 1.438e-02 3.730e-03 / + +! Reaction index: Chemkin #769; RMG #764 +! Library reaction: restart +! Flux pairs: C8H13O2(116), H(19); C8H13O2(116), C8H12O2(100); +C8H13O2(116)(+M)<=>H(19)+C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.462e+01 1.252e+00 -2.775e-01 -2.427e-02 / + CHEB/ 3.319e+01 4.846e-01 1.018e-01 -4.393e-02 / + CHEB/ -1.845e-01 5.459e-02 6.000e-02 2.106e-02 / + CHEB/ -2.215e-01 6.838e-02 2.969e-02 8.613e-03 / + CHEB/ -1.805e-01 6.358e-02 2.339e-02 1.866e-03 / + CHEB/ -9.812e-02 1.372e-02 1.053e-02 4.443e-03 / + +! Reaction index: Chemkin #770; RMG #765 +! Library reaction: restart +! Flux pairs: C8H13O2(116), H(19); C8H13O2(116), C8H12O2(56); +C8H13O2(116)(+M)<=>H(19)+C8H12O2(56)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.542e+01 -1.016e+00 -3.941e-01 -2.524e-02 / + CHEB/ 1.571e+01 1.997e+00 3.041e-02 -2.529e-02 / + CHEB/ -1.531e-01 3.655e-01 4.317e-02 -1.211e-02 / + CHEB/ -1.578e-01 1.471e-01 3.847e-02 -8.717e-03 / + CHEB/ -7.264e-02 1.113e-01 3.498e-02 -3.950e-03 / + CHEB/ -7.286e-02 3.504e-02 2.367e-02 6.514e-04 / + +! Reaction index: Chemkin #771; RMG #766 +! Library reaction: restart +! Flux pairs: C8H13O2(116), H(19); C8H13O2(116), C8H12O2(60); +C8H13O2(116)(+M)<=>H(19)+C8H12O2(60)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.466e+01 -9.943e-01 -3.942e-01 -2.542e-02 / + CHEB/ 1.585e+01 1.991e+00 3.373e-02 -2.507e-02 / + CHEB/ -9.030e-02 3.633e-01 4.332e-02 -1.207e-02 / + CHEB/ -1.686e-01 1.461e-01 3.900e-02 -8.830e-03 / + CHEB/ -9.077e-02 1.102e-01 3.543e-02 -3.855e-03 / + CHEB/ -8.126e-02 3.418e-02 2.373e-02 8.508e-04 / + +! Reaction index: Chemkin #772; RMG #767 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(42); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(42)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.443e+01 -1.099e-01 -6.968e-02 -3.244e-02 / + CHEB/ 1.799e+01 9.500e-02 5.867e-02 2.567e-02 / + CHEB/ 6.687e-01 1.741e-02 1.172e-02 6.140e-03 / + CHEB/ 1.419e-01 -5.401e-03 -2.774e-03 -6.247e-04 / + CHEB/ 2.454e-02 -3.184e-03 -2.004e-03 -9.025e-04 / + CHEB/ 4.384e-03 -6.630e-04 -5.280e-04 -3.494e-04 / +DUPLICATE + +! Reaction index: Chemkin #773; RMG #768 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(31); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(31)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.296e+01 -8.036e-06 -5.607e-06 -3.166e-06 / + CHEB/ 1.332e+01 5.367e-06 3.745e-06 2.114e-06 / + CHEB/ 1.022e+00 -1.454e-07 -1.014e-07 -5.726e-08 / + CHEB/ 2.428e-01 1.831e-08 1.278e-08 7.213e-09 / + CHEB/ 5.056e-02 1.660e-08 1.158e-08 6.539e-09 / + CHEB/ 1.160e-02 3.189e-09 2.225e-09 1.256e-09 / +DUPLICATE + +! Reaction index: Chemkin #774; RMG #769 +! Library reaction: restart +! Flux pairs: C7H8O(64), CO(71); C7H8O(64), C6H8(117); +C7H8O(64)(+M)<=>CO(71)+C6H8(117)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.093e+01 7.233e-02 -1.962e-01 -4.468e-02 / + CHEB/ 1.934e+01 4.751e-01 -5.372e-02 2.315e-02 / + CHEB/ -2.887e-01 1.990e-01 -5.817e-02 -1.433e-02 / + CHEB/ -2.111e-01 1.325e-01 -9.709e-03 -4.782e-03 / + CHEB/ -1.261e-01 8.203e-02 2.063e-03 1.635e-03 / + CHEB/ -7.511e-02 3.793e-02 3.683e-03 -4.110e-04 / + +! Reaction index: Chemkin #775; RMG #770 +! Library reaction: restart +! Flux pairs: C7H8O(81), CO(71); C7H8O(81), C6H8(117); +C7H8O(81)(+M)<=>CO(71)+C6H8(117)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.405e+01 -1.191e+00 -1.136e-01 -3.975e-02 / + CHEB/ 2.268e+01 1.857e+00 -2.411e-01 5.181e-02 / + CHEB/ 5.094e-02 4.232e-01 3.484e-02 -4.521e-02 / + CHEB/ -5.082e-01 4.883e-02 1.051e-01 -5.329e-03 / + CHEB/ -1.601e-01 -1.452e-02 -9.535e-03 9.453e-03 / + CHEB/ -7.754e-02 -3.977e-02 -1.309e-02 4.631e-03 / + +! Reaction index: Chemkin #776; RMG #771 +! Library reaction: restart +! Flux pairs: C6H8(117), cC6H8-13(118); +C6H8(117)(+M)<=>cC6H8-13(118)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.329e+00 1.700e+00 -2.680e-01 -5.261e-02 / + CHEB/ -7.184e-01 4.891e-01 1.374e-02 2.189e-02 / + CHEB/ -4.245e-01 2.528e-01 -2.001e-02 1.494e-02 / + CHEB/ -2.452e-01 1.335e-01 -1.003e-02 1.506e-03 / + CHEB/ -1.124e-01 5.128e-02 -1.261e-03 -4.329e-03 / + CHEB/ -3.354e-02 9.485e-03 1.392e-03 -5.250e-03 / + +! Reaction index: Chemkin #777; RMG #772 +! Library reaction: restart +! Flux pairs: C8H10O(119), C8H10O(38); +C8H10O(119)(+M)<=>C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.312e+00 2.039e+00 -5.957e-02 -2.149e-02 / + CHEB/ 9.500e-02 3.187e-01 3.349e-02 1.856e-02 / + CHEB/ -5.020e-01 1.878e-01 -1.494e-02 -1.280e-03 / + CHEB/ -2.942e-01 1.356e-01 -1.047e-02 -3.137e-03 / + CHEB/ -1.401e-01 8.643e-02 -3.936e-03 -3.074e-03 / + CHEB/ -7.570e-02 4.813e-02 2.226e-03 -1.448e-03 / + +! Reaction index: Chemkin #778; RMG #773 +! Library reaction: restart +! Flux pairs: C2H4(30), C8H10O(119); C6H6O(65), C8H10O(119); +C2H4(30)+C6H6O(65)(+M)<=>C8H10O(119)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.227e+01 2.881e-01 -3.263e-01 -5.493e-02 / + CHEB/ 1.868e+01 1.350e+00 7.325e-02 -1.834e-02 / + CHEB/ -7.259e-01 3.491e-01 1.084e-01 -9.187e-04 / + CHEB/ -5.879e-01 -7.708e-02 5.534e-02 1.307e-02 / + CHEB/ -2.042e-01 -1.019e-01 -7.254e-03 1.140e-02 / + CHEB/ -3.675e-02 -2.145e-02 -1.960e-02 6.716e-04 / + +! Reaction index: Chemkin #779; RMG #774 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(119); +C8H10O(106)(+M)<=>C8H10O(119)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.943e+01 5.462e-02 -1.118e-01 -4.496e-02 / + CHEB/ 2.208e+01 2.957e+00 -6.425e-02 -2.082e-02 / + CHEB/ -3.431e-01 3.009e-01 -2.045e-01 -2.278e-02 / + CHEB/ -8.963e-01 -1.411e-01 1.255e-01 6.344e-02 / + CHEB/ -3.274e-01 4.224e-02 9.219e-02 -2.112e-02 / + CHEB/ -8.364e-02 -1.446e-03 -4.714e-02 -3.682e-02 / + +! Reaction index: Chemkin #780; RMG #775 +! Library reaction: restart +! Flux pairs: C6H8(117), C6H8(120); +C6H8(117)(+M)<=>C6H8(120)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.133e+00 2.211e+00 -3.652e-01 -5.290e-02 / + CHEB/ -1.664e-01 5.315e-01 9.970e-02 -1.478e-03 / + CHEB/ -9.158e-02 -2.551e-02 3.063e-02 3.009e-02 / + CHEB/ -8.101e-02 3.803e-02 -3.630e-02 1.537e-02 / + CHEB/ -1.302e-01 1.160e-01 -2.809e-02 -7.843e-03 / + CHEB/ -1.090e-01 8.170e-02 7.542e-03 -1.773e-02 / + +! Reaction index: Chemkin #781; RMG #776 +! Library reaction: restart +! Flux pairs: C6H8(120), cC6H8-13(118); +C6H8(120)(+M)<=>cC6H8-13(118)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.390e+00 5.660e-01 -4.078e-01 -5.899e-02 / + CHEB/ 2.805e+00 1.117e+00 4.612e-02 -1.605e-02 / + CHEB/ -3.911e-01 2.815e-01 3.807e-02 1.524e-02 / + CHEB/ -2.152e-01 9.402e-02 4.524e-03 9.971e-03 / + CHEB/ -1.354e-01 5.968e-02 -6.673e-04 1.088e-03 / + CHEB/ -7.708e-02 3.434e-02 2.043e-03 -1.691e-03 / + +! Reaction index: Chemkin #782; RMG #777 +! Library reaction: restart +! Flux pairs: C8H10O(121), C8H10O(38); +C8H10O(121)(+M)<=>C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.246e-01 2.772e-01 -5.414e-02 8.029e-03 / + CHEB/ 8.377e+00 4.981e-01 -8.924e-02 1.135e-02 / + CHEB/ -3.864e-01 3.604e-01 -4.606e-02 1.687e-03 / + CHEB/ -3.049e-01 2.086e-01 -6.655e-03 -4.807e-03 / + CHEB/ -1.963e-01 9.573e-02 1.157e-02 -4.799e-03 / + CHEB/ -1.132e-01 3.504e-02 1.086e-02 -1.279e-03 / + +! Reaction index: Chemkin #783; RMG #778 +! Library reaction: restart +! Flux pairs: C2H4(30), C8H10O(121); C6H6O(65), C8H10O(121); +C2H4(30)+C6H6O(65)(+M)<=>C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.914e+01 -9.873e-01 -5.071e-01 -1.740e-02 / + CHEB/ 1.836e+01 2.015e+00 4.195e-02 -4.754e-02 / + CHEB/ -6.866e-01 4.905e-01 1.727e-01 -1.158e-02 / + CHEB/ -5.508e-01 -5.529e-02 8.517e-02 1.862e-02 / + CHEB/ -2.570e-01 -5.811e-02 -2.301e-03 1.049e-02 / + CHEB/ -1.007e-01 2.611e-02 -1.610e-02 -4.103e-03 / + +! Reaction index: Chemkin #784; RMG #779 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(121); +C8H10O(106)(+M)<=>C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.214e+01 2.503e-01 -2.888e-01 -5.752e-02 / + CHEB/ 1.770e+01 1.115e+00 -3.654e-02 4.532e-02 / + CHEB/ -3.303e-01 4.768e-01 -5.621e-02 -1.870e-02 / + CHEB/ -2.596e-01 2.309e-01 4.159e-02 -1.293e-02 / + CHEB/ -1.893e-01 7.629e-02 4.957e-02 1.663e-03 / + CHEB/ -1.452e-01 4.565e-03 1.985e-02 3.889e-03 / + +! Reaction index: Chemkin #785; RMG #780 +! Library reaction: restart +! Flux pairs: C8H10O(110), C8H10O(121); +C8H10O(110)(+M)<=>C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.403e+01 -1.124e-01 -3.108e-01 -5.091e-02 / + CHEB/ 1.823e+01 6.762e-01 -1.824e-02 6.762e-02 / + CHEB/ -1.574e-01 2.115e-01 -7.062e-02 3.851e-03 / + CHEB/ -1.918e-01 1.494e-01 1.908e-02 -8.798e-03 / + CHEB/ -1.530e-01 9.774e-02 3.886e-02 -3.129e-03 / + CHEB/ -1.179e-01 5.420e-02 1.729e-02 -1.572e-04 / + +! Reaction index: Chemkin #786; RMG #781 +! Library reaction: restart +! Flux pairs: C8H10O(119), C8H10O(121); +C8H10O(119)(+M)<=>C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.345e+00 4.278e-01 -8.249e-02 6.783e-03 / + CHEB/ 5.309e+00 7.693e-01 -1.083e-01 1.674e-02 / + CHEB/ -2.874e-01 4.955e-01 -3.610e-02 9.492e-05 / + CHEB/ -6.418e-01 2.279e-01 1.748e-02 -7.142e-03 / + CHEB/ -3.620e-01 6.505e-02 2.623e-02 -3.772e-03 / + CHEB/ -1.315e-01 7.576e-03 1.061e-02 2.080e-03 / + +! Reaction index: Chemkin #787; RMG #782 +! Library reaction: restart +! Flux pairs: C8H10O(110), C8H10O(119); +C8H10O(110)(+M)<=>C8H10O(119)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.158e+01 -9.638e-01 -3.508e-01 -7.838e-02 / + CHEB/ 2.249e+01 2.153e+00 -1.241e-01 1.240e-02 / + CHEB/ 5.611e-02 5.732e-01 -4.335e-02 4.169e-03 / + CHEB/ -8.527e-01 -6.980e-02 7.766e-02 1.729e-02 / + CHEB/ -3.878e-01 -4.793e-02 3.902e-02 5.829e-03 / + CHEB/ -1.068e-02 8.382e-02 -1.867e-02 -6.738e-03 / + +! Reaction index: Chemkin #788; RMG #783 +! Library reaction: restart +! Flux pairs: C6H8(117), C6H8(122); +C6H8(117)(+M)<=>C6H8(122)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.189e+00 1.207e+00 -2.651e-01 -4.235e-02 / + CHEB/ 9.788e-01 -2.028e-01 -3.441e-02 4.518e-02 / + CHEB/ 5.513e-01 1.175e-01 -1.267e-01 2.528e-02 / + CHEB/ 7.396e-02 3.090e-01 -6.931e-02 -1.849e-02 / + CHEB/ -1.125e-01 1.896e-01 3.061e-02 -3.237e-02 / + CHEB/ -9.368e-02 4.240e-03 5.818e-02 -6.876e-03 / + +! Reaction index: Chemkin #789; RMG #784 +! Library reaction: restart +! Flux pairs: C6H8(122), cC6H8-13(118); +C6H8(122)(+M)<=>cC6H8-13(118)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.072e+00 -9.940e-02 -2.212e-01 -2.094e-02 / + CHEB/ 8.440e+00 8.041e-01 7.577e-02 6.737e-02 / + CHEB/ 6.369e-02 3.820e-01 -2.033e-02 2.457e-02 / + CHEB/ -4.131e-02 1.159e-01 -4.593e-02 -1.147e-02 / + CHEB/ -7.892e-02 -6.138e-03 -2.816e-02 -1.635e-02 / + CHEB/ -4.726e-02 -1.697e-02 2.148e-04 -6.474e-03 / + +! Reaction index: Chemkin #790; RMG #785 +! Library reaction: restart +! Flux pairs: C6H8(120), C6H8(122); +C6H8(120)(+M)<=>C6H8(122)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.045e+00 3.376e-01 -3.524e-01 -2.314e-02 / + CHEB/ 4.218e+00 7.575e-01 1.119e-01 4.275e-02 / + CHEB/ 5.334e-01 1.295e-01 1.675e-02 4.102e-02 / + CHEB/ 1.645e-01 1.091e-01 -6.384e-02 5.559e-04 / + CHEB/ -1.079e-01 1.216e-01 -4.677e-02 -2.578e-02 / + CHEB/ -1.645e-01 5.775e-02 7.166e-03 -2.247e-02 / + +! Reaction index: Chemkin #791; RMG #786 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(42); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(42)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.091e+01 -3.902e-02 -2.490e-02 -1.176e-02 / + CHEB/ 1.500e+01 4.145e-02 2.582e-02 1.155e-02 / + CHEB/ -6.395e-01 6.639e-03 5.264e-03 3.512e-03 / + CHEB/ -2.042e-01 -6.427e-03 -4.443e-03 -2.419e-03 / + CHEB/ -1.918e-02 -7.052e-03 -4.539e-03 -2.188e-03 / + CHEB/ 1.935e-03 3.256e-03 1.958e-03 7.958e-04 / +DUPLICATE + +! Reaction index: Chemkin #792; RMG #787 +! Library reaction: restart +! Flux pairs: C7H8O(64), C7H8O(123); +C7H8O(64)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.409e+01 7.307e-01 -2.193e-01 5.155e-02 / + CHEB/ 2.305e+01 8.242e-01 -1.199e-01 -7.321e-03 / + CHEB/ -5.255e-01 3.583e-01 1.973e-02 -2.001e-02 / + CHEB/ -3.254e-01 1.260e-01 4.088e-02 -7.658e-03 / + CHEB/ -1.826e-01 3.930e-02 2.259e-02 -9.633e-05 / + CHEB/ -9.558e-02 1.363e-02 5.051e-03 1.280e-03 / + +! Reaction index: Chemkin #793; RMG #788 +! Library reaction: restart +! Flux pairs: C7H8O(81), C7H8O(123); +C7H8O(81)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.736e+01 -5.871e-01 -4.768e-01 3.447e-02 / + CHEB/ 2.290e+01 1.569e+00 1.066e-02 -3.219e-02 / + CHEB/ -1.084e+00 3.223e-01 1.067e-01 -1.903e-02 / + CHEB/ -4.581e-01 -2.174e-02 3.790e-02 6.836e-03 / + CHEB/ -8.653e-02 -4.862e-03 -1.170e-02 1.931e-03 / + CHEB/ 1.236e-04 4.226e-02 -1.083e-02 -2.011e-03 / + +! Reaction index: Chemkin #794; RMG #789 +! Library reaction: restart +! Flux pairs: C7H8O(67), C7H8O(123); +C7H8O(67)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.777e+00 1.427e+00 -4.399e-01 2.161e-02 / + CHEB/ 9.245e+00 1.374e+00 6.927e-02 -4.021e-02 / + CHEB/ -1.404e+00 2.528e-01 1.190e-01 -7.574e-03 / + CHEB/ -5.588e-01 -2.427e-02 3.939e-02 1.273e-02 / + CHEB/ -1.438e-01 1.367e-03 -8.083e-03 1.496e-03 / + CHEB/ -2.902e-02 3.899e-02 -7.743e-03 -4.448e-03 / + +! Reaction index: Chemkin #795; RMG #790 +! Library reaction: restart +! Flux pairs: C7H8O(68), C7H8O(123); +C7H8O(68)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.412e+01 1.193e+00 -4.415e-01 3.139e-02 / + CHEB/ 2.104e+01 1.118e+00 3.493e-02 -3.080e-02 / + CHEB/ -1.040e+00 2.112e-01 1.002e-01 -1.452e-02 / + CHEB/ -5.499e-01 -7.504e-03 4.563e-02 8.304e-03 / + CHEB/ -2.323e-01 4.335e-03 -1.308e-03 3.952e-03 / + CHEB/ -8.362e-02 3.196e-02 -9.845e-03 -1.813e-03 / + +! Reaction index: Chemkin #796; RMG #791 +! Library reaction: restart +! Flux pairs: C7H8O(69), C7H8O(123); +C7H8O(69)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.380e+00 1.331e+00 -4.407e-01 2.578e-02 / + CHEB/ 1.200e+01 1.274e+00 5.440e-02 -3.635e-02 / + CHEB/ -1.126e+00 2.415e-01 1.114e-01 -1.055e-02 / + CHEB/ -6.155e-01 -1.554e-02 4.229e-02 1.110e-02 / + CHEB/ -1.853e-01 2.111e-03 -5.612e-03 2.635e-03 / + CHEB/ -2.286e-02 3.585e-02 -9.052e-03 -3.487e-03 / + +! Reaction index: Chemkin #797; RMG #792 +! Library reaction: restart +! Flux pairs: C7H8O(105), C7H8O(123); +C7H8O(105)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.746e+01 -1.889e+00 -6.744e-01 9.149e-02 / + CHEB/ 2.168e+01 1.915e+00 -1.349e-02 -3.563e-02 / + CHEB/ -1.237e+00 2.688e-01 1.625e-01 -1.467e-02 / + CHEB/ -6.331e-01 -1.202e-01 7.488e-02 1.031e-02 / + CHEB/ -1.867e-01 -3.480e-02 1.847e-03 1.173e-03 / + CHEB/ -3.757e-02 5.184e-02 -9.522e-03 -3.391e-03 / + +! Reaction index: Chemkin #798; RMG #793 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(64); +C7H8O(124)(+M)<=>C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.991e+00 1.884e+00 -3.517e-01 4.767e-02 / + CHEB/ 3.925e+00 1.532e+00 9.113e-02 -6.768e-02 / + CHEB/ -1.001e+00 2.093e-01 1.426e-01 7.164e-03 / + CHEB/ -5.874e-01 -6.742e-02 2.109e-02 1.547e-02 / + CHEB/ -2.779e-01 8.879e-03 -1.491e-02 -4.249e-03 / + CHEB/ -1.214e-01 4.727e-02 -1.530e-03 -6.042e-03 / + +! Reaction index: Chemkin #799; RMG #794 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(81); +C7H8O(124)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.252e-01 3.128e-01 -5.517e-01 2.529e-02 / + CHEB/ 4.206e+00 2.137e+00 1.024e-01 -5.637e-02 / + CHEB/ -1.253e+00 3.008e-01 1.517e-01 5.419e-03 / + CHEB/ -6.558e-01 -8.302e-02 3.174e-02 1.300e-02 / + CHEB/ -2.144e-01 -1.291e-03 -5.517e-03 -4.200e-03 / + CHEB/ -6.426e-02 5.030e-02 1.364e-03 -3.365e-03 / + +! Reaction index: Chemkin #800; RMG #795 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(123); +C7H8O(124)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.915e+00 2.449e+00 -5.030e-02 9.550e-03 / + CHEB/ -1.695e+00 7.243e-01 -5.136e-02 3.265e-03 / + CHEB/ -1.001e+00 3.902e-01 1.306e-02 -9.332e-03 / + CHEB/ -5.320e-01 1.150e-01 3.556e-02 -7.360e-03 / + CHEB/ -2.253e-01 -9.419e-03 2.028e-02 -2.652e-04 / + CHEB/ -7.497e-02 -2.277e-02 -1.579e-04 2.460e-03 / + +! Reaction index: Chemkin #801; RMG #796 +! Library reaction: restart +! Flux pairs: C7H8O(123), C7H8O(124); O2(16), O2(16); +O2(16)+C7H8O(123)(+M)<=>O2(16)+C7H8O(124)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.202e+01 -4.059e-06 -2.832e-06 -1.599e-06 / + CHEB/ 3.832e+01 2.716e-06 1.895e-06 1.070e-06 / + CHEB/ 1.769e-01 -7.366e-08 -5.140e-08 -2.902e-08 / + CHEB/ 1.820e-02 8.000e-09 5.582e-09 3.151e-09 / + CHEB/ -5.872e-03 8.397e-09 5.859e-09 3.308e-09 / + CHEB/ -2.820e-03 1.664e-09 1.161e-09 6.555e-10 / + +! Reaction index: Chemkin #802; RMG #797 +! Library reaction: restart +! Flux pairs: C6H6O(65), C6H6O(125); +C6H6O(65)(+M)<=>C6H6O(125)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.165e+01 -4.295e-01 -2.835e-01 -4.602e-02 / + CHEB/ 1.927e+01 9.663e-01 4.086e-02 6.848e-03 / + CHEB/ -2.659e-01 1.766e-01 -4.700e-02 1.872e-02 / + CHEB/ -1.690e-01 1.584e-01 -3.071e-02 -5.643e-04 / + CHEB/ -8.923e-02 1.022e-01 7.108e-03 -4.268e-03 / + CHEB/ -4.459e-02 2.943e-02 1.281e-02 -2.435e-03 / + +! Reaction index: Chemkin #803; RMG #798 +! Library reaction: restart +! Flux pairs: C4H3O2(126), C4H3O2(97); +C4H3O2(126)(+M)<=>C4H3O2(97)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.856e+00 6.192e-01 -1.582e-01 1.056e-02 / + CHEB/ 3.401e+00 8.158e-01 -1.414e-01 -1.992e-02 / + CHEB/ -1.730e-01 3.243e-01 -4.724e-03 -1.908e-02 / + CHEB/ -1.040e-01 1.026e-01 1.619e-02 -1.406e-03 / + CHEB/ -6.602e-02 4.528e-02 5.723e-03 3.016e-03 / + CHEB/ -4.622e-02 2.863e-02 2.329e-03 4.227e-04 / + +! Reaction index: Chemkin #804; RMG #799 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(28); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(28)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.863e+00 -2.229e-01 -1.231e-01 -4.171e-02 / + CHEB/ 1.261e+01 2.296e-01 1.211e-01 3.562e-02 / + CHEB/ 4.837e-01 8.063e-03 9.899e-03 8.185e-03 / + CHEB/ 1.439e-01 -1.254e-02 -6.359e-03 -1.416e-03 / + CHEB/ 5.582e-02 -5.073e-03 -3.252e-03 -1.468e-03 / + CHEB/ 2.234e-02 -9.407e-04 -8.110e-04 -5.563e-04 / + +! Reaction index: Chemkin #805; RMG #800 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O3(127); CdCCdCCJdO(57), C5H5O3(127); +O2(16)+CdCCdCCJdO(57)(+M)<=>C5H5O3(127)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.175e+01 1.211e+00 -1.923e-01 -1.351e-02 / + CHEB/ -1.099e+00 6.828e-01 8.588e-02 -3.073e-02 / + CHEB/ -3.617e-01 1.158e-01 6.909e-02 1.230e-02 / + CHEB/ -1.146e-01 -3.522e-03 2.106e-02 1.174e-02 / + CHEB/ -3.217e-03 -3.648e-02 -2.803e-03 5.700e-03 / + CHEB/ 2.612e-02 -2.615e-02 -1.027e-02 4.792e-04 / +DUPLICATE + +! Reaction index: Chemkin #806; RMG #801 +! Library reaction: restart +! Flux pairs: O2(16), C5H5O3(127); CdCCdCCJdO(57), C5H5O3(127); +O2(16)+CdCCdCCJdO(57)(+M)<=>C5H5O3(127)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.175e+01 1.214e+00 -1.928e-01 -1.347e-02 / + CHEB/ -1.097e+00 6.803e-01 8.672e-02 -3.092e-02 / + CHEB/ -3.596e-01 1.141e-01 6.858e-02 1.257e-02 / + CHEB/ -1.153e-01 -2.717e-03 2.100e-02 1.168e-02 / + CHEB/ -4.564e-03 -3.538e-02 -2.568e-03 5.600e-03 / + CHEB/ 2.608e-02 -2.620e-02 -1.021e-02 4.903e-04 / +DUPLICATE + +! Reaction index: Chemkin #807; RMG #802 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +C4H4O2(128)+2BF_radical_2(6)<=>C4H3O2(97)+2BF(1) 6.189020e-01 3.527 4.372 + +! Reaction index: Chemkin #808; RMG #803 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_1(4), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +C4H4O2(128)+2BF_radical_1(4)<=>C4H3O2(97)+2BF(1) 6.189020e-01 3.527 4.372 + +! Reaction index: Chemkin #809; RMG #804 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +! Ea raised from -1.9 to 3.0 kJ/mol to match endothermicity of reaction. +! Ea raised from 3.0 to 3.0 kJ/mol to match endothermicity of reaction. +! Ea raised from 3.0 to 3.0 kJ/mol to match endothermicity of reaction. +C4H4O2(128)+2BF_radical_3(8)<=>C4H3O2(97)+2BF(1) 7.856020e-11 6.375 0.726 + +! Reaction index: Chemkin #810; RMG #805 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +C4H4O2(128)+2BF_radical_0(2)<=>C4H3O2(97)+2BF(1) 6.500000e-03 4.245 7.200 + +! Reaction index: Chemkin #811; RMG #806 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C4H4O2(128)+C8H11O(10)<=>C4H3O2(97)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #812; RMG #807 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C4H4O2(128)+C8H11O(12)<=>C4H3O2(97)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #813; RMG #808 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); C4H4O2(128), C4H3O2(97); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C4H4O2(128)+C8H11O(14)<=>C4H3O2(97)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #814; RMG #809 +! Template reaction: H_Abstraction +! Flux pairs: C4H3O2(97), C4H4O2(128); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C4H3O2(97)<=>O2(16)+C4H4O2(128) 2.998540e-04 4.539 18.834 + +! Reaction index: Chemkin #815; RMG #810 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); hydroperoxyl(17), H2O2(54); +! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C4H4O2(128)<=>H2O2(54)+C4H3O2(97) 4.486830e+03 2.720 5.910 + +! Reaction index: Chemkin #816; RMG #811 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); H(19), H2(63); +! From training reaction 690 used for O/H/OneDeC;H_rad +! Exact match found for rate rule [O/H/OneDeC;H_rad] +! Euclidian distance = 0 +! family: H_Abstraction +H(19)+C4H4O2(128)<=>H2(63)+C4H3O2(97) 2.400000e+08 1.500 6.620 + +! Reaction index: Chemkin #817; RMG #812 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); R1_44(29), P1_44(83); +! From training reaction 693 used for O/H/OneDeC;C_methyl +! Exact match found for rate rule [O/H/OneDeC;C_methyl] +! Euclidian distance = 0 +! family: H_Abstraction +R1_44(29)+C4H4O2(128)<=>P1_44(83)+C4H3O2(97) 8.200000e+05 1.870 6.620 + +! Reaction index: Chemkin #818; RMG #813 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(126)+2BF(1)<=>C4H4O2(128)+2BF_radical_2(6) 1.067570e-02 4.302 4.423 + +! Reaction index: Chemkin #819; RMG #814 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(126)+2BF(1)<=>C4H4O2(128)+2BF_radical_1(4) 1.067570e-02 4.302 4.423 + +! Reaction index: Chemkin #820; RMG #815 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(126)+2BF(1)<=>C4H4O2(128)+2BF_radical_3(8) 6.908410e-03 4.340 -0.244 + +! Reaction index: Chemkin #821; RMG #816 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C4H3O2(126)+2BF(1)<=>C4H4O2(128)+2BF_radical_0(2) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #822; RMG #817 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); C4H4O2(128), C4H3O2(126); +! Estimated using template [Cd_sec;Cd_rad/Cd] for rate rule [Cd/H/NonDeO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! family: H_Abstraction +C4H4O2(128)+C8H11O(10)<=>C4H3O2(126)+2BF(1) 3.549150e-03 4.340 10.722 + +! Reaction index: Chemkin #823; RMG #818 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); C4H4O2(128), C4H3O2(126); +! Estimated using template [Cd_sec;Cd_rad/Cd] for rate rule [Cd/H/NonDeO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! family: H_Abstraction +C4H4O2(128)+C8H11O(12)<=>C4H3O2(126)+2BF(1) 3.549150e-03 4.340 10.722 + +! Reaction index: Chemkin #824; RMG #819 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); C4H4O2(128), C4H3O2(126); +! Estimated using template [Cd_sec;Cd_sec_rad] for rate rule [Cd/H/NonDeO;Cd_rad/NonDeO] +! Euclidian distance = 1.4142135623730951 +! family: H_Abstraction +C4H4O2(128)+C8H11O(14)<=>C4H3O2(126)+2BF(1) 5.870680e-03 4.340 5.884 + +! Reaction index: Chemkin #825; RMG #820 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +C4H3O2(97)+PB8(20)<=>C4H4O2(128)+2BF(1) 1.707650e+13 0.000 0.135 + +! Reaction index: Chemkin #826; RMG #821 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C4H3O2(126)+PB8(20)<=>C4H4O2(128)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #827; RMG #822 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+PB9(21)<=>C4H4O2(128)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #828; RMG #823 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+PB9(21)<=>C4H4O2(128)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #829; RMG #824 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+PB10(22)<=>C4H4O2(128)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #830; RMG #825 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+PB10(22)<=>C4H4O2(128)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #831; RMG #826 +! Template reaction: H_Abstraction +! Flux pairs: C4H3O2(126), C4H4O2(128); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C4H3O2(126)<=>O2(16)+C4H4O2(128) 5.412430e-02 4.061 4.314 + +! Reaction index: Chemkin #832; RMG #827 +! Template reaction: H_Abstraction +! Flux pairs: C4H3O2(126), C4H4O2(128); H2O2(54), hydroperoxyl(17); +! Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C4H3O2(126)<=>hydroperoxyl(17)+C4H4O2(128) 8.750000e-01 3.590 -4.030 + +! Reaction index: Chemkin #833; RMG #828 +! Library reaction: restart +! Flux pairs: C4H3O2(97), C4H4O2(128); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C4H3O2(97)<=>C2H4(30)+C4H4O2(128) 7.230000e+13 0.000 0.318 + +! Reaction index: Chemkin #834; RMG #829 +! Library reaction: restart +! Flux pairs: C4H3O2(126), C4H4O2(128); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C4H3O2(126)<=>C2H4(30)+C4H4O2(128) 1.003380e+09 1.277 0.000 + +! Reaction index: Chemkin #835; RMG #830 +! Library reaction: restart +! Flux pairs: C4H3O2(97), C4H4O2(128); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C4H3O2(97)<=>C3H6(33)+C4H4O2(128) 3.415300e+13 0.000 0.156 + +! Reaction index: Chemkin #836; RMG #831 +! Library reaction: restart +! Flux pairs: C4H3O2(126), C4H4O2(128); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C4H3O2(126)<=>C3H6(33)+C4H4O2(128) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #837; RMG #832 +! Library reaction: restart +! Flux pairs: C4H3O2(97), C4H4O2(128); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C4H3O2(97)<=>C3H6(33)+C4H4O2(128) 4.338000e+13 0.000 5.851 + +! Reaction index: Chemkin #838; RMG #833 +! Library reaction: restart +! Flux pairs: C4H3O2(126), C4H4O2(128); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C4H3O2(126)<=>C3H6(33)+C4H4O2(128) 2.451710e+27 -4.376 2.595 + +! Reaction index: Chemkin #839; RMG #834 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+2BF_radical_3(8)<=>C4H4O2(128)+C8H10O(38) 3.415300e+13 0.000 1.396 + +! Reaction index: Chemkin #840; RMG #835 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+2BF_radical_3(8)<=>C4H4O2(128)+C8H10O(38) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #841; RMG #836 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+2BF_radical_2(6)<=>C4H4O2(128)+C8H10O(38) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #842; RMG #837 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+2BF_radical_2(6)<=>C4H4O2(128)+C8H10O(38) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #843; RMG #838 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R +C4H3O2(97)+C8H13O2(55)<=>C4H4O2(128)+C8H12O2(56) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #844; RMG #839 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C4H3O2(126)+C8H13O2(55)<=>C4H4O2(128)+C8H12O2(56) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #845; RMG #840 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+C8H13O2(55)<=>C4H4O2(128)+C8H12O2(60) 3.415300e+13 0.000 0.716 + +! Reaction index: Chemkin #846; RMG #841 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+C8H13O2(55)<=>C4H4O2(128)+C8H12O2(60) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #847; RMG #842 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+C6H7O(36)<=>C4H4O2(128)+C6H6O(65) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #848; RMG #843 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+C6H7O(36)<=>C4H4O2(128)+C6H6O(65) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #849; RMG #844 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +C4H3O2(97)+C6H7O(39)<=>C4H4O2(128)+C6H6O(65) 2.169000e+13 0.000 9.151 + +! Reaction index: Chemkin #850; RMG #845 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C4H3O2(126)+C6H7O(39)<=>C4H4O2(128)+C6H6O(65) 1.225850e+27 -4.376 4.586 + +! Reaction index: Chemkin #851; RMG #846 +! Library reaction: restart +! Flux pairs: C4H3O2(97), C4H4O2(128); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO +CHO(108)+C4H3O2(97)<=>CO(71)+C4H4O2(128) 6.230550e+13 -0.000 0.000 + +! Reaction index: Chemkin #852; RMG #847 +! Library reaction: restart +! Flux pairs: C4H3O2(126), C4H4O2(128); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO +CHO(108)+C4H3O2(126)<=>CO(71)+C4H4O2(128) 9.033000e+13 0.000 0.000 + +! Reaction index: Chemkin #853; RMG #848 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H4O2(128); C4H3O2(126), C4H3O2(97); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C4H3O2(126)+C4H4O2(128)<=>C4H3O2(97)+C4H4O2(128) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #854; RMG #849 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C4H3O2(97)+C8H13O2(103)<=>C4H4O2(128)+C8H12O2(104) 1.810000e+13 0.000 1.398 + +! Reaction index: Chemkin #855; RMG #850 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C4H3O2(126)+C8H13O2(103)<=>C4H4O2(128)+C8H12O2(104) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #856; RMG #851 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+2BF_radical_1(4)<=>C4H4O2(128)+C8H10O(106) 3.415300e+13 0.000 0.253 + +! Reaction index: Chemkin #857; RMG #852 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+2BF_radical_1(4)<=>C4H4O2(128)+C8H10O(106) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #858; RMG #853 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+2BF_radical_2(6)<=>C4H4O2(128)+C8H10O(106) 3.415300e+13 0.000 0.182 + +! Reaction index: Chemkin #859; RMG #854 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+2BF_radical_2(6)<=>C4H4O2(128)+C8H10O(106) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #860; RMG #855 +! Library reaction: restart +! Flux pairs: C4H4O2(128), H(19); C4H4O2(128), C4H3O2(97); +C4H4O2(128)(+M)<=>H(19)+C4H3O2(97)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.289e+01 1.652e+00 -1.599e-01 -3.329e-02 / + CHEB/ 2.397e+01 3.931e-01 1.658e-01 2.266e-02 / + CHEB/ -9.506e-01 -1.322e-02 1.182e-02 1.578e-02 / + CHEB/ -3.417e-01 -2.796e-02 -1.418e-02 -2.763e-03 / + CHEB/ -8.344e-02 -8.699e-03 -6.291e-03 -3.139e-03 / + CHEB/ 7.729e-04 -2.209e-03 -1.275e-03 -6.866e-04 / + +! Reaction index: Chemkin #861; RMG #856 +! Library reaction: restart +! Flux pairs: C4H4O2(128), H(19); C4H4O2(128), C4H3O2(126); +C4H4O2(128)(+M)<=>H(19)+C4H3O2(126)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.531e+01 1.999e+00 -9.017e-04 -5.075e-04 / + CHEB/ 3.186e+01 1.708e-03 1.190e-03 6.694e-04 / + CHEB/ -6.933e-01 -3.859e-04 -2.683e-04 -1.504e-04 / + CHEB/ -2.382e-01 -4.216e-05 -2.961e-05 -1.692e-05 / + CHEB/ -5.182e-02 2.470e-06 1.715e-06 9.587e-07 / + CHEB/ 7.430e-03 -3.873e-06 -2.685e-06 -1.496e-06 / + +! Reaction index: Chemkin #862; RMG #857 +! Library reaction: restart +! Flux pairs: C6H6O(65), C6H6O(129); +C6H6O(65)(+M)<=>C6H6O(129)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.316e+01 5.087e-01 -1.134e-01 -3.995e-02 / + CHEB/ 1.988e+01 6.440e-01 -1.579e-01 3.882e-02 / + CHEB/ -4.286e-02 2.812e-01 -1.515e-01 -5.215e-03 / + CHEB/ -2.219e-01 3.083e-01 -2.471e-02 -2.905e-02 / + CHEB/ -1.769e-01 1.405e-01 4.747e-02 -8.096e-03 / + CHEB/ -8.653e-02 2.013e-03 3.278e-02 6.335e-03 / + +! Reaction index: Chemkin #863; RMG #858 +! Library reaction: restart +! Flux pairs: C6H6O(129), C6H6O(125); +C6H6O(129)(+M)<=>C6H6O(125)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.811e+00 2.053e+00 -5.237e-02 -7.589e-03 / + CHEB/ -4.869e-01 1.773e-01 -4.259e-02 1.406e-02 / + CHEB/ -2.003e-01 1.278e-01 -4.205e-02 3.835e-03 / + CHEB/ -1.208e-01 8.913e-02 -2.558e-02 2.366e-05 / + CHEB/ -7.143e-02 5.274e-02 -1.138e-02 -2.457e-03 / + CHEB/ -3.723e-02 2.581e-02 -2.329e-03 -3.110e-03 / + +! Reaction index: Chemkin #864; RMG #859 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(64); +C7H8O(130)(+M)<=>C7H8O(64)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.165e+00 2.707e+00 -2.061e-01 3.988e-02 / + CHEB/ -1.252e+00 5.817e-01 -9.034e-03 -3.711e-02 / + CHEB/ -6.094e-01 1.865e-01 6.574e-02 -1.223e-02 / + CHEB/ -3.669e-01 7.431e-02 3.693e-02 4.393e-03 / + CHEB/ -2.339e-01 5.210e-02 9.421e-03 2.390e-03 / + CHEB/ -1.355e-01 2.988e-02 1.456e-03 -1.185e-03 / + +! Reaction index: Chemkin #865; RMG #860 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(67); +C7H8O(130)(+M)<=>C7H8O(67)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.683e+00 2.698e+00 -2.876e-01 -7.045e-03 / + CHEB/ -8.462e-01 7.868e-01 5.690e-02 -2.732e-02 / + CHEB/ -6.814e-01 1.951e-01 7.882e-02 -1.004e-02 / + CHEB/ -4.234e-01 6.183e-02 4.498e-02 1.044e-02 / + CHEB/ -2.004e-01 4.028e-02 1.141e-02 5.191e-03 / + CHEB/ -8.248e-02 2.011e-02 5.171e-04 -1.228e-03 / + +! Reaction index: Chemkin #866; RMG #861 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(68); +C7H8O(130)(+M)<=>C7H8O(68)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.897e+00 2.552e+00 -2.924e-01 9.110e-04 / + CHEB/ -7.268e-01 6.205e-01 2.366e-02 -1.912e-02 / + CHEB/ -5.208e-01 1.608e-01 5.052e-02 -1.598e-02 / + CHEB/ -4.094e-01 8.010e-02 3.754e-02 3.822e-03 / + CHEB/ -2.587e-01 6.354e-02 1.494e-02 4.098e-03 / + CHEB/ -1.268e-01 3.602e-02 4.730e-03 -5.332e-05 / + +! Reaction index: Chemkin #867; RMG #862 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(69); +C7H8O(130)(+M)<=>C7H8O(69)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.084e+00 2.641e+00 -2.900e-01 -3.944e-03 / + CHEB/ 2.361e-01 7.269e-01 4.229e-02 -2.451e-02 / + CHEB/ -4.726e-01 1.878e-01 6.768e-02 -1.309e-02 / + CHEB/ -4.845e-01 7.271e-02 4.335e-02 7.569e-03 / + CHEB/ -2.410e-01 5.097e-02 1.391e-02 4.867e-03 / + CHEB/ -8.156e-02 2.695e-02 2.553e-03 -7.110e-04 / + +! Reaction index: Chemkin #868; RMG #863 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(81); +C7H8O(130)(+M)<=>C7H8O(81)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.251e+00 1.031e+00 -3.838e-01 1.283e-02 / + CHEB/ -7.555e-01 1.217e+00 -2.818e-02 -2.362e-02 / + CHEB/ -7.732e-01 3.579e-01 7.392e-02 -1.708e-02 / + CHEB/ -4.603e-01 7.354e-02 6.433e-02 6.193e-03 / + CHEB/ -2.030e-01 1.956e-02 2.161e-02 5.437e-03 / + CHEB/ -8.494e-02 1.794e-02 -1.293e-03 -3.605e-05 / + +! Reaction index: Chemkin #869; RMG #864 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(105); +C7H8O(130)(+M)<=>C7H8O(105)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.050e+00 -5.027e-01 -5.383e-01 5.435e-02 / + CHEB/ 1.788e-01 1.645e+00 -9.870e-02 -1.920e-02 / + CHEB/ -7.639e-01 3.784e-01 1.190e-01 -2.215e-02 / + CHEB/ -5.981e-01 -1.234e-02 9.969e-02 9.953e-03 / + CHEB/ -2.814e-01 -2.019e-02 2.444e-02 8.806e-03 / + CHEB/ -1.034e-01 2.556e-02 -8.357e-03 -1.448e-03 / + +! Reaction index: Chemkin #870; RMG #865 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(123); +C7H8O(130)(+M)<=>C7H8O(123)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.099e+00 2.804e+00 -1.267e-01 2.143e-02 / + CHEB/ -3.272e-01 9.305e-01 -4.314e-03 -2.836e-02 / + CHEB/ -9.727e-01 2.539e-01 7.746e-02 -1.162e-02 / + CHEB/ -4.084e-01 -3.198e-02 3.474e-02 8.916e-03 / + CHEB/ -1.234e-01 -5.543e-02 -4.784e-03 6.319e-03 / + CHEB/ -3.299e-02 -1.148e-02 -1.014e-02 -6.458e-04 / + +! Reaction index: Chemkin #871; RMG #866 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(67); +C7H8O(124)(+M)<=>C7H8O(67)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.433e-01 1.916e+00 -4.311e-01 -1.802e-03 / + CHEB/ 4.141e+00 1.725e+00 1.733e-01 -5.432e-02 / + CHEB/ -1.168e+00 1.748e-01 1.501e-01 1.368e-02 / + CHEB/ -6.319e-01 -8.743e-02 1.398e-02 1.754e-02 / + CHEB/ -2.159e-01 1.102e-02 -1.499e-02 -4.463e-03 / + CHEB/ -5.861e-02 4.609e-02 2.886e-03 -4.873e-03 / + +! Reaction index: Chemkin #872; RMG #867 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(68); +C7H8O(124)(+M)<=>C7H8O(68)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.512e-01 1.691e+00 -4.415e-01 8.710e-03 / + CHEB/ 4.507e+00 1.582e+00 1.171e-01 -5.017e-02 / + CHEB/ -8.816e-01 2.231e-01 1.375e-01 3.056e-03 / + CHEB/ -6.353e-01 -5.980e-02 2.721e-02 1.617e-02 / + CHEB/ -3.146e-01 6.033e-03 -1.297e-02 -2.211e-03 / + CHEB/ -1.158e-01 4.778e-02 -1.960e-03 -5.854e-03 / + +! Reaction index: Chemkin #873; RMG #868 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(69); +C7H8O(124)(+M)<=>C7H8O(69)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.969e+00 1.828e+00 -4.355e-01 2.278e-03 / + CHEB/ 5.330e+00 1.677e+00 1.501e-01 -5.334e-02 / + CHEB/ -9.124e-01 2.001e-01 1.462e-01 9.094e-03 / + CHEB/ -7.047e-01 -7.577e-02 1.995e-02 1.710e-02 / + CHEB/ -2.729e-01 9.415e-03 -1.425e-02 -3.715e-03 / + CHEB/ -6.096e-02 4.817e-02 1.152e-03 -5.482e-03 / + +! Reaction index: Chemkin #874; RMG #869 +! Library reaction: restart +! Flux pairs: C7H8O(124), C7H8O(105); +C7H8O(124)(+M)<=>C7H8O(105)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.724e+00 -1.140e+00 -7.179e-01 6.876e-02 / + CHEB/ 4.998e+00 2.517e+00 5.604e-02 -5.371e-02 / + CHEB/ -1.287e+00 2.593e-01 1.868e-01 2.833e-03 / + CHEB/ -7.691e-01 -1.582e-01 5.540e-02 1.379e-02 / + CHEB/ -2.749e-01 -1.610e-02 1.988e-03 -1.968e-03 / + CHEB/ -8.366e-02 6.173e-02 -1.513e-04 -3.068e-03 / + +! Reaction index: Chemkin #875; RMG #870 +! Library reaction: restart +! Flux pairs: C6H6O(65), C6H6O(131); +C6H6O(65)(+M)<=>C6H6O(131)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.357e+01 1.257e+00 -2.177e-01 -3.886e-02 / + CHEB/ 1.951e+01 6.462e-01 1.020e-01 -6.860e-03 / + CHEB/ -1.625e-01 4.073e-02 -2.813e-04 3.348e-02 / + CHEB/ -2.476e-01 1.230e-01 -3.870e-02 1.896e-02 / + CHEB/ -1.766e-01 1.248e-01 -1.775e-02 2.644e-03 / + CHEB/ -8.790e-02 5.495e-02 3.622e-04 -6.171e-03 / + +! Reaction index: Chemkin #876; RMG #871 +! Library reaction: restart +! Flux pairs: C6H6O(131), C6H6O(125); +C6H6O(131)(+M)<=>C6H6O(125)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.076e+00 1.342e+00 -2.313e-01 -2.644e-02 / + CHEB/ 1.350e+00 8.793e-01 2.379e-02 -1.569e-02 / + CHEB/ -3.300e-01 2.567e-01 2.576e-03 6.318e-03 / + CHEB/ -2.171e-01 1.360e-01 -2.280e-03 2.070e-03 / + CHEB/ -1.310e-01 6.571e-02 4.040e-03 1.446e-04 / + CHEB/ -5.752e-02 1.994e-02 3.717e-03 -3.530e-04 / + +! Reaction index: Chemkin #877; RMG #872 +! Library reaction: restart +! Flux pairs: C6H6O(129), C6H6O(131); +C6H6O(129)(+M)<=>C6H6O(131)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.933e+00 2.771e+00 -1.807e-01 -2.070e-02 / + CHEB/ 8.428e-01 -2.476e-02 6.499e-02 3.876e-03 / + CHEB/ 2.342e-01 -1.519e-01 -5.647e-02 2.950e-02 / + CHEB/ -3.013e-02 1.292e-01 -9.170e-02 7.427e-03 / + CHEB/ -1.591e-01 1.951e-01 -3.423e-02 -1.771e-02 / + CHEB/ -1.210e-01 9.528e-02 2.646e-02 -2.234e-02 / + +! Reaction index: Chemkin #878; RMG #873 +! Library reaction: restart +! Flux pairs: C7H8O(130), C7H8O(124); +C7H8O(130)(+M)<=>C7H8O(124)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.133e-01 3.055e+00 -1.212e-01 1.632e-02 / + CHEB/ 1.846e+00 1.027e+00 6.362e-02 -3.160e-02 / + CHEB/ -3.230e-01 7.282e-02 8.698e-02 6.253e-03 / + CHEB/ -2.511e-01 -1.396e-01 -6.250e-03 1.356e-02 / + CHEB/ -7.138e-02 -4.825e-02 -2.701e-02 -1.831e-03 / + CHEB/ 1.644e-03 1.639e-02 -5.967e-03 -4.896e-03 / + +! Reaction index: Chemkin #879; RMG #874 +! Library reaction: restart +! Flux pairs: C4H4O2(128), C5H3O3(96); CO(71), H(19); +CO(71)+C4H4O2(128)(+M)<=>H(19)+C5H3O3(96)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.026e+01 -2.130e-01 -1.158e-01 -3.779e-02 / + CHEB/ 4.563e+01 2.100e-01 1.142e-01 3.749e-02 / + CHEB/ 4.888e-01 4.674e-02 2.169e-02 2.949e-03 / + CHEB/ 3.514e-01 -5.722e-02 -3.263e-02 -1.221e-02 / + CHEB/ 4.686e-02 -3.672e-02 -1.854e-02 -4.388e-03 / + CHEB/ -5.634e-02 1.038e-02 6.896e-03 3.523e-03 / + +! Reaction index: Chemkin #880; RMG #875 +! Library reaction: restart +! Flux pairs: O2(16), C7H8O3(132); C7H8O(105), C7H8O3(132); +O2(16)+C7H8O(105)(+M)<=>C7H8O3(132)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.871e+00 1.981e+00 -1.305e-02 -7.164e-03 / + CHEB/ 6.684e+00 1.339e-02 9.178e-03 5.002e-03 / + CHEB/ -1.988e-01 2.471e-03 1.725e-03 9.748e-04 / + CHEB/ -2.102e-01 3.902e-03 2.662e-03 1.437e-03 / + CHEB/ -9.676e-02 1.836e-04 1.337e-04 8.148e-05 / + CHEB/ -1.291e-02 -1.364e-03 -9.264e-04 -4.959e-04 / + +! Reaction index: Chemkin #881; RMG #876 +! Library reaction: restart +! Flux pairs: C6H6O(65), C6H6O(133); +C6H6O(65)(+M)<=>C6H6O(133)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.091e+01 4.616e-01 -2.866e-01 -4.319e-02 / + CHEB/ 2.538e+01 1.140e+00 -1.353e-01 3.901e-02 / + CHEB/ 8.577e-02 5.505e-01 -1.053e-01 -2.930e-02 / + CHEB/ -2.504e-01 2.204e-01 1.451e-02 -2.136e-02 / + CHEB/ -2.134e-01 3.498e-02 4.407e-02 -5.855e-03 / + CHEB/ -7.984e-02 -2.362e-02 2.651e-02 3.373e-03 / + +! Reaction index: Chemkin #882; RMG #877 +! Library reaction: restart +! Flux pairs: C6H6O(133), C6H6O(125); +C6H6O(133)(+M)<=>C6H6O(125)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.119e+00 2.831e+00 -3.589e-01 -1.136e-02 / + CHEB/ 3.001e-01 4.175e-01 8.964e-02 -2.335e-02 / + CHEB/ -4.760e-01 2.153e-01 2.649e-02 -2.187e-02 / + CHEB/ -2.300e-01 6.801e-02 2.169e-02 -9.637e-04 / + CHEB/ -7.194e-02 -7.590e-03 7.843e-03 4.202e-03 / + CHEB/ -1.848e-02 -1.206e-02 2.417e-03 3.415e-03 / + +! Reaction index: Chemkin #883; RMG #878 +! Library reaction: restart +! Flux pairs: C6H6O(133), C6H6O(129); +C6H6O(133)(+M)<=>C6H6O(129)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.344e+00 2.938e+00 -3.569e-01 -3.187e-02 / + CHEB/ 7.051e-01 5.793e-01 1.321e-01 -2.679e-02 / + CHEB/ -1.024e-01 2.145e-01 3.623e-02 -2.048e-02 / + CHEB/ -1.460e-01 2.710e-02 2.350e-02 6.199e-03 / + CHEB/ -1.007e-01 -3.162e-02 6.339e-03 8.948e-03 / + CHEB/ -4.897e-02 -1.419e-02 1.295e-03 4.557e-03 / + +! Reaction index: Chemkin #884; RMG #879 +! Library reaction: restart +! Flux pairs: C6H6O(133), C6H6O(131); +C6H6O(133)(+M)<=>C6H6O(131)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.866e+00 2.883e+00 -3.770e-01 -3.706e-02 / + CHEB/ 1.513e+00 5.391e-01 1.177e-01 -2.831e-02 / + CHEB/ 1.077e-02 2.246e-01 3.526e-02 -2.130e-02 / + CHEB/ -2.592e-01 4.906e-02 2.864e-02 6.412e-03 / + CHEB/ -1.884e-01 -2.016e-02 1.113e-02 9.859e-03 / + CHEB/ -7.938e-02 -1.317e-02 3.457e-03 5.436e-03 / + +! Reaction index: Chemkin #885; RMG #880 +! Library reaction: restart +! Flux pairs: O2(16), C7H8O3(134); C7H8O(105), C7H8O3(134); +O2(16)+C7H8O(105)(+M)<=>C7H8O3(134)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.993e+00 1.983e+00 -1.166e-02 -6.413e-03 / + CHEB/ 6.885e+00 1.400e-02 9.600e-03 5.238e-03 / + CHEB/ -5.509e-02 1.254e-03 8.964e-04 5.289e-04 / + CHEB/ -3.954e-02 2.618e-03 1.789e-03 9.688e-04 / + CHEB/ -2.520e-02 -2.328e-04 -1.522e-04 -7.498e-05 / + CHEB/ -1.492e-02 -1.105e-03 -7.554e-04 -4.092e-04 / + +! Reaction index: Chemkin #886; RMG #881 +! Library reaction: restart +! Flux pairs: C7H8O3(134), C7H8O3(132); +C7H8O3(134)(+M)<=>C7H8O3(132)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.433e+00 3.581e+00 -2.027e-01 -4.768e-02 / + CHEB/ -1.363e+00 3.267e-01 1.424e-01 1.958e-02 / + CHEB/ -6.124e-01 8.376e-02 5.096e-02 2.002e-02 / + CHEB/ -3.360e-01 3.777e-02 1.928e-02 6.301e-03 / + CHEB/ -1.381e-01 -8.137e-03 -1.198e-03 2.173e-03 / + CHEB/ -3.062e-02 -2.160e-02 -8.803e-03 -5.633e-04 / + +! Reaction index: Chemkin #887; RMG #882 +! Library reaction: CurranPentane +OH(18)+CO(71)<=>H(19)+CO2(135) 7.015000e+04 2.053 -0.356 +DUPLICATE +! Reaction index: Chemkin #888; RMG #882 +! Library reaction: CurranPentane +OH(18)+CO(71)<=>H(19)+CO2(135) 5.757000e+12 -0.664 0.332 +DUPLICATE + + +! Reaction index: Chemkin #889; RMG #883 +! Library reaction: CurranPentane +! Flux pairs: CO(71), CO2(135); hydroperoxyl(17), OH(18); +hydroperoxyl(17)+CO(71)<=>OH(18)+CO2(135) 1.570000e+05 2.180 17.940 + +! Reaction index: Chemkin #890; RMG #884 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO2(135); hydroperoxyl(17), H(19); hydroperoxyl(17), OH(18); +hydroperoxyl(17)+CHO(108)=>H(19)+OH(18)+CO2(135) 3.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #891; RMG #885 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CO(61), CO2(135); OH(18), R1_44(29); +OH(18)+CH2CO(61)<=>CO2(135)+R1_44(29) 6.800000e+11 0.000 -1.013 + +! Reaction index: Chemkin #892; RMG #886 +! Library reaction: NOx2018 +! Flux pairs: CHCHO(58), CO2(135); O2(16), H(19); O2(16), CHO(108); +O2(16)+CHCHO(58)<=>H(19)+CO2(135)+CHO(108) 2.100000e+09 0.993 -0.269 + +! Reaction index: Chemkin #893; RMG #887 +! Library reaction: JetSurF2.0 +! Flux pairs: CO2(135), CO2(135); H(19), H2(63); H(19), H2(63); +H(19)+H(19)+CO2(135)<=>H2(63)+CO2(135) 5.500000e+20 -2.000 0.000 + +! Reaction index: Chemkin #894; RMG #888 +! Library reaction: restart +! Flux pairs: C7H8O(105), C6H8O(136); O2(16), CO2(135); +O2(16)+C7H8O(105)(+M)<=>CO2(135)+C6H8O(136)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.817e+00 -1.750e-02 -1.205e-02 -6.618e-03 / + CHEB/ 7.343e+00 1.408e-02 9.654e-03 5.266e-03 / + CHEB/ 1.750e-01 1.697e-03 1.199e-03 6.934e-04 / + CHEB/ 6.722e-02 2.907e-03 1.985e-03 1.074e-03 / + CHEB/ 1.740e-02 -2.394e-04 -1.565e-04 -7.695e-05 / + CHEB/ 2.484e-03 -1.248e-03 -8.520e-04 -4.604e-04 / + +! Reaction index: Chemkin #895; RMG #889 +! Library reaction: restart +! Flux pairs: C7H8O3(132), CO2(135); C7H8O3(132), C6H8O(136); +C7H8O3(132)(+M)<=>CO2(135)+C6H8O(136)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.316e+00 7.699e-01 -1.089e-01 6.373e-03 / + CHEB/ 2.734e+00 9.837e-01 -3.161e-02 -2.296e-02 / + CHEB/ -2.066e-01 3.127e-01 8.572e-02 -1.135e-02 / + CHEB/ -1.936e-01 2.332e-02 5.649e-02 1.069e-02 / + CHEB/ -8.997e-02 -4.459e-02 1.240e-02 1.134e-02 / + CHEB/ -2.091e-02 -4.327e-02 -6.571e-03 4.812e-03 / + +! Reaction index: Chemkin #896; RMG #890 +! Library reaction: restart +! Flux pairs: C7H8O3(134), CO2(135); C7H8O3(134), C6H8O(136); +C7H8O3(134)(+M)<=>CO2(135)+C6H8O(136)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.844e+00 1.630e+00 -1.824e-01 -4.570e-02 / + CHEB/ -1.720e-01 3.388e-01 1.525e-01 2.535e-02 / + CHEB/ -5.880e-02 5.048e-02 3.829e-02 2.038e-02 / + CHEB/ -1.542e-02 1.204e-02 7.107e-03 3.749e-03 / + CHEB/ -1.164e-02 -1.506e-02 -6.337e-03 -5.632e-04 / + CHEB/ -6.859e-03 -1.806e-02 -8.998e-03 -2.248e-03 / + +! Reaction index: Chemkin #897; RMG #891 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); C6H7O(36), C6H8O(137); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(36)+2BF(1)<=>C6H8O(137)+2BF_radical_2(6) 2.163870e-03 4.290 7.536 + +! Reaction index: Chemkin #898; RMG #892 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); C6H7O(36), C6H8O(137); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(36)+2BF(1)<=>C6H8O(137)+2BF_radical_1(4) 2.163870e-03 4.290 7.536 + +! Reaction index: Chemkin #899; RMG #893 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); C6H7O(36), C6H8O(137); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(36)+2BF(1)<=>C6H8O(137)+2BF_radical_3(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #900; RMG #894 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); C6H7O(36), C6H8O(137); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H7O(36)+2BF(1)<=>C6H8O(137)+2BF_radical_0(2) 1.630300e-04 4.810 8.490 + +! Reaction index: Chemkin #901; RMG #895 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); C6H8O(137), C6H7O(36); +! Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H8O(137)+C8H11O(10)<=>C6H7O(36)+2BF(1) 9.810000e-03 4.340 11.000 + +! Reaction index: Chemkin #902; RMG #896 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); C6H8O(137), C6H7O(36); +! Estimated using an average for rate rule [C/H3/Cs;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H8O(137)+C8H11O(12)<=>C6H7O(36)+2BF(1) 9.810000e-03 4.340 11.000 + +! Reaction index: Chemkin #903; RMG #897 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); C6H8O(137), C6H7O(36); +! Estimated using template [C/H3/Cs;Cd_sec_rad] for rate rule [C/H3/Cs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H8O(137)+C8H11O(14)<=>C6H7O(36)+2BF(1) 1.764910e-03 4.576 5.693 + +! Reaction index: Chemkin #904; RMG #898 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H8O(137), C6H7O(39); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(137)+2BF_radical_2(6)<=>C6H7O(39)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #905; RMG #899 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H8O(137), C6H7O(39); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(137)+2BF_radical_1(4)<=>C6H7O(39)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #906; RMG #900 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H8O(137), C6H7O(39); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(137)+2BF_radical_3(8)<=>C6H7O(39)+2BF(1) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #907; RMG #901 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H8O(137), C6H7O(39); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(137)+2BF_radical_0(2)<=>C6H7O(39)+2BF(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #908; RMG #902 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), C8H11O(10); C6H7O(39), C6H8O(137); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from 152.1 to 152.4 kJ/mol to match endothermicity of reaction. +! Ea raised from 152.4 to 152.4 kJ/mol to match endothermicity of reaction. +! Ea raised from 152.4 to 152.4 kJ/mol to match endothermicity of reaction. +C6H7O(39)+2BF(1)<=>C6H8O(137)+C8H11O(10) 1.770000e-02 4.340 36.436 + +! Reaction index: Chemkin #909; RMG #903 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), C8H11O(12); C6H7O(39), C6H8O(137); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +! Ea raised from 151.5 to 151.8 kJ/mol to match endothermicity of reaction. +! Ea raised from 151.8 to 151.8 kJ/mol to match endothermicity of reaction. +! Ea raised from 151.8 to 151.8 kJ/mol to match endothermicity of reaction. +C6H7O(39)+2BF(1)<=>C6H8O(137)+C8H11O(12) 1.770000e-02 4.340 36.290 + +! Reaction index: Chemkin #910; RMG #904 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); C6H8O(137), C6H7O(39); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(137)+C8H11O(14)<=>C6H7O(39)+2BF(1) 6.908410e-03 4.340 -0.244 + +! Reaction index: Chemkin #911; RMG #905 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(137); C5H5O(25), C6H8O(137); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.610e+00 -1.069e-01 -5.822e-02 -1.983e-02 / + CHEB/ 5.693e+00 -4.350e-02 -2.335e-02 -7.565e-03 / + CHEB/ -1.589e+00 1.225e-01 6.214e-02 1.697e-02 / + CHEB/ -4.417e-01 4.498e-02 2.049e-02 3.434e-03 / + CHEB/ -1.606e-01 -3.961e-02 -1.672e-02 -1.490e-03 / + CHEB/ -9.990e-02 -1.342e-02 -2.668e-03 2.757e-03 / +DUPLICATE + +! Reaction index: Chemkin #912; RMG #906 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(137); C5H5O(25), C6H8O(137); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.294e+01 3.341e-01 -9.958e-02 1.611e-02 / + CHEB/ -4.853e-01 4.678e-01 -9.952e-02 -4.366e-03 / + CHEB/ -2.574e-01 2.470e-01 -2.163e-02 -1.444e-02 / + CHEB/ -1.352e-01 1.169e-01 3.557e-03 -7.478e-03 / + CHEB/ -7.597e-02 5.979e-02 4.480e-03 -1.710e-03 / + CHEB/ -4.475e-02 3.108e-02 4.094e-03 -9.001e-04 / +DUPLICATE + +! Reaction index: Chemkin #913; RMG #907 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(137); +C6H8O(86)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.805e+00 3.775e+00 -1.291e-01 -4.928e-02 / + CHEB/ 1.051e+01 -1.475e-01 -7.229e-02 -1.634e-02 / + CHEB/ -3.373e+00 -2.859e-02 -1.330e-02 -2.374e-03 / + CHEB/ -9.538e-01 3.097e-02 1.501e-02 3.057e-03 / + CHEB/ -2.030e-01 3.545e-02 1.797e-02 4.486e-03 / + CHEB/ -6.034e-02 8.213e-03 4.350e-03 1.155e-03 / + +! Reaction index: Chemkin #914; RMG #908 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(137); +C6H8O(88)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.507e+01 3.742e+00 -1.450e-01 -5.291e-02 / + CHEB/ 1.543e+01 -1.870e-01 -9.033e-02 -1.962e-02 / + CHEB/ -2.926e+00 -3.364e-02 -1.440e-02 -1.638e-03 / + CHEB/ -8.803e-01 3.821e-02 1.921e-02 4.455e-03 / + CHEB/ -2.593e-01 3.832e-02 1.966e-02 5.063e-03 / + CHEB/ -1.180e-01 5.909e-03 3.663e-03 1.370e-03 / + +! Reaction index: Chemkin #915; RMG #909 +! Library reaction: restart +! Flux pairs: C6H8O(89), C6H8O(137); +C6H8O(89)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.526e+01 3.710e+00 -1.606e-01 -5.651e-02 / + CHEB/ 2.477e+01 -2.253e-01 -1.077e-01 -2.276e-02 / + CHEB/ -3.152e+00 -3.843e-02 -1.496e-02 -5.203e-04 / + CHEB/ -8.031e-01 4.338e-02 2.294e-02 6.180e-03 / + CHEB/ -9.768e-02 3.766e-02 2.005e-02 5.725e-03 / + CHEB/ -3.337e-02 4.967e-04 1.656e-03 1.455e-03 / + +! Reaction index: Chemkin #916; RMG #910 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(137); +C6H8O(90)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.477e+01 3.743e+00 -1.447e-01 -5.283e-02 / + CHEB/ 1.512e+01 -1.861e-01 -8.991e-02 -1.954e-02 / + CHEB/ -2.915e+00 -3.359e-02 -1.441e-02 -1.666e-03 / + CHEB/ -9.008e-01 3.808e-02 1.913e-02 4.421e-03 / + CHEB/ -2.635e-01 3.828e-02 1.963e-02 5.047e-03 / + CHEB/ -1.123e-01 6.002e-03 3.696e-03 1.366e-03 / + +! Reaction index: Chemkin #917; RMG #911 +! Library reaction: restart +! Flux pairs: C6H8O(93), C6H8O(137); +C6H8O(93)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.564e+01 3.669e+00 -1.896e-01 -7.254e-02 / + CHEB/ 1.568e+01 -2.618e-01 -1.324e-01 -3.460e-02 / + CHEB/ -2.988e+00 -8.022e-02 -4.053e-02 -1.099e-02 / + CHEB/ -8.930e-01 2.287e-02 1.107e-02 1.894e-03 / + CHEB/ -2.605e-01 4.400e-02 2.352e-02 6.952e-03 / + CHEB/ -1.266e-01 1.948e-02 1.172e-02 4.512e-03 / + +! Reaction index: Chemkin #918; RMG #912 +! Library reaction: restart +! Flux pairs: C6H8O(137), C6H8O(95); +C6H8O(137)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.822e+01 3.148e+00 -3.394e-01 -5.276e-02 / + CHEB/ 2.851e+01 -5.768e-01 -1.897e-01 -4.111e-03 / + CHEB/ -3.213e+00 4.521e-02 1.707e-02 -4.068e-03 / + CHEB/ -9.923e-01 -1.109e-02 -8.151e-03 -4.132e-03 / + CHEB/ -2.401e-01 2.581e-02 1.729e-02 2.466e-03 / + CHEB/ -4.871e-02 5.020e-02 1.336e-02 -4.413e-03 / + +! Reaction index: Chemkin #919; RMG #913 +! Library reaction: restart +! Flux pairs: C6H8O(113), C6H8O(137); +C6H8O(113)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.633e+01 3.602e+00 -2.098e-01 -6.690e-02 / + CHEB/ 2.051e+01 -8.514e-02 -1.601e-02 1.584e-02 / + CHEB/ -2.470e+00 7.728e-02 4.492e-02 1.547e-02 / + CHEB/ -6.326e-01 5.159e-02 2.036e-02 -1.249e-03 / + CHEB/ -1.883e-01 -3.339e-02 -1.290e-02 -7.479e-04 / + CHEB/ -1.436e-01 -8.679e-03 1.695e-03 5.386e-03 / + +! Reaction index: Chemkin #920; RMG #914 +! Library reaction: restart +! Flux pairs: C6H8O(86), H(19); C6H8O(86), C6H7O(39); +C6H8O(86)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.436e+01 1.857e+00 -8.754e-02 -3.776e-02 / + CHEB/ 1.227e+01 -4.416e-02 -2.200e-02 -4.686e-03 / + CHEB/ -3.092e+00 1.117e-02 6.263e-03 2.171e-03 / + CHEB/ -1.150e+00 3.058e-02 1.678e-02 5.340e-03 / + CHEB/ -3.539e-01 1.902e-02 1.143e-02 4.708e-03 / + CHEB/ -6.607e-02 -3.886e-03 -2.041e-03 -4.837e-04 / + +! Reaction index: Chemkin #921; RMG #915 +! Library reaction: restart +! Flux pairs: C6H8O(86), H(19); C6H8O(86), C6H7O(36); +C6H8O(86)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.719e+01 1.928e+00 -4.675e-02 -2.275e-02 / + CHEB/ 1.374e+01 5.303e-03 4.559e-03 3.281e-03 / + CHEB/ -2.615e+00 -1.264e-02 -7.567e-03 -3.045e-03 / + CHEB/ -1.160e+00 7.526e-03 4.544e-03 1.900e-03 / + CHEB/ -4.904e-01 2.386e-02 1.480e-02 6.564e-03 / + CHEB/ -1.425e-01 7.537e-03 4.684e-03 2.102e-03 / + +! Reaction index: Chemkin #922; RMG #916 +! Library reaction: restart +! Flux pairs: C6H8O(88), H(19); C6H8O(88), C6H7O(39); +C6H8O(88)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.977e+01 1.831e+00 -1.016e-01 -4.252e-02 / + CHEB/ 1.699e+01 -7.474e-02 -3.865e-02 -1.006e-02 / + CHEB/ -2.720e+00 4.347e-03 2.509e-03 9.265e-04 / + CHEB/ -1.070e+00 3.223e-02 1.743e-02 5.317e-03 / + CHEB/ -3.723e-01 2.021e-02 1.181e-02 4.555e-03 / + CHEB/ -8.917e-02 -2.273e-03 -1.318e-03 -4.281e-04 / + +! Reaction index: Chemkin #923; RMG #917 +! Library reaction: restart +! Flux pairs: C6H8O(88), H(19); C6H8O(88), C6H7O(36); +C6H8O(88)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.270e+01 1.916e+00 -5.397e-02 -2.581e-02 / + CHEB/ 1.835e+01 -6.773e-03 -2.495e-03 5.643e-04 / + CHEB/ -2.259e+00 -1.670e-02 -9.852e-03 -3.831e-03 / + CHEB/ -1.084e+00 7.206e-03 4.262e-03 1.695e-03 / + CHEB/ -5.141e-01 2.493e-02 1.525e-02 6.547e-03 / + CHEB/ -1.637e-01 7.993e-03 4.836e-03 2.044e-03 / + +! Reaction index: Chemkin #924; RMG #918 +! Library reaction: restart +! Flux pairs: C6H8O(89), H(19); C6H8O(89), C6H7O(39); +C6H8O(89)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.010e+01 1.804e+00 -1.164e-01 -4.731e-02 / + CHEB/ 2.614e+01 -1.086e-01 -5.674e-02 -1.567e-02 / + CHEB/ -3.015e+00 -3.408e-03 -1.698e-03 -4.676e-04 / + CHEB/ -9.806e-01 3.443e-02 1.833e-02 5.314e-03 / + CHEB/ -1.704e-01 2.230e-02 1.266e-02 4.551e-03 / + CHEB/ 2.664e-02 2.591e-05 -1.494e-04 -1.516e-04 / + +! Reaction index: Chemkin #925; RMG #919 +! Library reaction: restart +! Flux pairs: C6H8O(89), H(19); C6H8O(89), C6H7O(36); +C6H8O(89)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.315e+01 1.902e+00 -6.201e-02 -2.907e-02 / + CHEB/ 2.738e+01 -2.199e-02 -1.122e-02 -2.639e-03 / + CHEB/ -2.583e+00 -2.229e-02 -1.296e-02 -4.860e-03 / + CHEB/ -9.980e-01 6.450e-03 3.717e-03 1.383e-03 / + CHEB/ -3.101e-01 2.588e-02 1.557e-02 6.426e-03 / + CHEB/ -3.705e-02 8.567e-03 5.013e-03 1.952e-03 / + +! Reaction index: Chemkin #926; RMG #920 +! Library reaction: restart +! Flux pairs: C6H8O(90), H(19); C6H8O(90), C6H7O(39); +C6H8O(90)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.947e+01 1.832e+00 -1.013e-01 -4.242e-02 / + CHEB/ 1.668e+01 -7.406e-02 -3.828e-02 -9.944e-03 / + CHEB/ -2.708e+00 4.463e-03 2.573e-03 9.481e-04 / + CHEB/ -1.091e+00 3.219e-02 1.742e-02 5.317e-03 / + CHEB/ -3.774e-01 2.018e-02 1.180e-02 4.557e-03 / + CHEB/ -8.413e-02 -2.308e-03 -1.335e-03 -4.305e-04 / + +! Reaction index: Chemkin #927; RMG #921 +! Library reaction: restart +! Flux pairs: C6H8O(90), H(19); C6H8O(90), C6H7O(36); +C6H8O(90)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.240e+01 1.916e+00 -5.382e-02 -2.575e-02 / + CHEB/ 1.805e+01 -6.508e-03 -2.342e-03 6.211e-04 / + CHEB/ -2.246e+00 -1.661e-02 -9.806e-03 -3.817e-03 / + CHEB/ -1.104e+00 7.214e-03 4.268e-03 1.700e-03 / + CHEB/ -5.192e-01 2.491e-02 1.524e-02 6.548e-03 / + CHEB/ -1.588e-01 7.987e-03 4.836e-03 2.046e-03 / + +! Reaction index: Chemkin #928; RMG #922 +! Library reaction: restart +! Flux pairs: C6H8O(93), H(19); C6H8O(93), C6H7O(39); +C6H8O(93)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.036e+01 1.783e+00 -1.323e-01 -5.702e-02 / + CHEB/ 1.721e+01 -1.101e-01 -5.868e-02 -1.716e-02 / + CHEB/ -2.801e+00 -2.056e-02 -1.191e-02 -4.547e-03 / + CHEB/ -1.092e+00 2.193e-02 1.151e-02 3.122e-03 / + CHEB/ -3.766e-01 2.022e-02 1.188e-02 4.656e-03 / + CHEB/ -9.856e-02 2.179e-03 1.159e-03 4.106e-04 / + +! Reaction index: Chemkin #929; RMG #923 +! Library reaction: restart +! Flux pairs: C6H8O(93), H(19); C6H8O(93), C6H7O(36); +C6H8O(93)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.332e+01 1.881e+00 -7.709e-02 -3.756e-02 / + CHEB/ 1.853e+01 -2.265e-02 -1.181e-02 -3.029e-03 / + CHEB/ -2.371e+00 -3.112e-02 -1.870e-02 -7.666e-03 / + CHEB/ -1.121e+00 1.179e-03 6.153e-04 1.714e-04 / + CHEB/ -5.235e-01 2.473e-02 1.519e-02 6.590e-03 / + CHEB/ -1.723e-01 9.505e-03 5.751e-03 2.436e-03 / + +! Reaction index: Chemkin #930; RMG #924 +! Library reaction: restart +! Flux pairs: C6H8O(95), H(19); C6H8O(95), C6H7O(39); +C6H8O(95)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.676e+01 1.758e+00 -1.368e-01 -5.088e-02 / + CHEB/ 3.028e+01 -1.947e-01 -9.677e-02 -2.417e-02 / + CHEB/ -3.073e+00 -5.466e-02 -2.742e-02 -7.387e-03 / + CHEB/ -1.143e+00 2.532e-02 1.147e-02 1.725e-03 / + CHEB/ -2.925e-01 3.389e-02 1.604e-02 3.477e-03 / + CHEB/ -4.340e-03 9.188e-03 3.598e-03 2.844e-05 / + +! Reaction index: Chemkin #931; RMG #925 +! Library reaction: restart +! Flux pairs: C6H8O(95), H(19); C6H8O(95), C6H7O(36); +C6H8O(95)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.984e+01 1.891e+00 -6.838e-02 -3.122e-02 / + CHEB/ 3.141e+01 -4.888e-02 -2.657e-02 -8.357e-03 / + CHEB/ -2.735e+00 -4.110e-02 -2.369e-02 -8.829e-03 / + CHEB/ -1.189e+00 -2.748e-03 -1.502e-03 -4.987e-04 / + CHEB/ -4.228e-01 2.211e-02 1.331e-02 5.515e-03 / + CHEB/ -5.498e-02 7.468e-03 4.163e-03 1.422e-03 / + +! Reaction index: Chemkin #932; RMG #926 +! Library reaction: restart +! Flux pairs: C6H8O(113), H(19); C6H8O(113), C6H7O(39); +C6H8O(113)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.141e+01 1.688e+00 -1.759e-01 -6.370e-02 / + CHEB/ 2.230e+01 4.999e-02 3.623e-02 1.948e-02 / + CHEB/ -2.029e+00 1.520e-01 7.649e-02 2.009e-02 / + CHEB/ -5.817e-01 5.975e-02 2.622e-02 3.241e-03 / + CHEB/ -1.555e-01 -4.233e-02 -1.573e-02 1.191e-03 / + CHEB/ -1.147e-01 -6.031e-03 2.276e-03 5.073e-03 / + +! Reaction index: Chemkin #933; RMG #927 +! Library reaction: restart +! Flux pairs: C6H8O(113), H(19); C6H8O(113), C6H7O(36); +C6H8O(113)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.508e+01 1.835e+00 -9.823e-02 -4.011e-02 / + CHEB/ 2.402e+01 1.131e-01 6.853e-02 2.857e-02 / + CHEB/ -1.186e+00 2.770e-02 1.329e-02 3.201e-03 / + CHEB/ -3.977e-01 8.033e-03 1.653e-03 -2.019e-03 / + CHEB/ -1.897e-01 -7.230e-03 -8.806e-04 2.344e-03 / + CHEB/ -1.222e-01 -5.459e-04 1.720e-03 2.311e-03 / + +! Reaction index: Chemkin #934; RMG #928 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(39)+PB8(20)<=>C6H8O(137)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #935; RMG #929 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C6H7O(36)+PB8(20)<=>C6H8O(137)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #936; RMG #930 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+PB9(21)<=>C6H8O(137)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #937; RMG #931 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+PB9(21)<=>C6H8O(137)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #938; RMG #932 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+PB10(22)<=>C6H8O(137)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #939; RMG #933 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+PB10(22)<=>C6H8O(137)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #940; RMG #934 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(39), C6H8O(137); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(39)<=>O2(16)+C6H8O(137) 5.689540e-02 4.126 21.217 + +! Reaction index: Chemkin #941; RMG #935 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(36), C6H8O(137); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(36)<=>O2(16)+C6H8O(137) 3.062320e+00 3.295 9.354 + +! Reaction index: Chemkin #942; RMG #936 +! Library reaction: restart +! Flux pairs: C6H8O(137), H(19); C6H8O(137), C6H7O(39); +C6H8O(137)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.024e+01 4.634e-01 -2.116e-01 4.587e-03 / + CHEB/ 2.546e+01 6.267e-01 -6.170e-02 -1.726e-02 / + CHEB/ -2.996e-01 2.381e-01 1.165e-02 -1.168e-02 / + CHEB/ -1.771e-01 7.591e-02 3.019e-02 -3.347e-03 / + CHEB/ -9.910e-02 2.932e-02 2.267e-02 5.643e-04 / + CHEB/ -6.134e-02 1.962e-02 1.135e-02 1.240e-03 / + +! Reaction index: Chemkin #943; RMG #937 +! Library reaction: restart +! Flux pairs: C6H8O(137), H(19); C6H8O(137), C6H7O(36); +C6H8O(137)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.778e+01 1.199e+00 -2.583e-01 -1.262e-02 / + CHEB/ 3.140e+01 4.039e-01 7.268e-02 -3.034e-02 / + CHEB/ -2.111e-01 1.616e-01 3.603e-02 -7.600e-03 / + CHEB/ -1.107e-01 2.089e-02 2.939e-02 2.804e-03 / + CHEB/ -7.178e-02 7.013e-03 1.084e-02 5.027e-03 / + CHEB/ -6.244e-02 1.994e-02 1.488e-03 1.136e-03 / + +! Reaction index: Chemkin #944; RMG #938 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+2BF_radical_2(6)<=>C6H7O(39)+2BF(1) 1.138790e-03 4.340 2.038 + +! Reaction index: Chemkin #945; RMG #939 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_1(4), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;C_rad/H/NonDeC] for rate rule [C/H2/OneDeO;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+2BF_radical_1(4)<=>C6H7O(39)+2BF(1) 1.138790e-03 4.340 2.038 + +! Reaction index: Chemkin #946; RMG #940 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+2BF_radical_3(8)<=>C6H7O(39)+2BF(1) 2.542080e-03 4.340 10.278 + +! Reaction index: Chemkin #947; RMG #941 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+2BF_radical_0(2)<=>C6H7O(39)+2BF(1) 7.606870e-04 4.330 3.087 + +! Reaction index: Chemkin #948; RMG #942 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+C8H11O(10)<=>C6H7O(39)+2BF(1) 4.837000e-03 4.340 6.200 + +! Reaction index: Chemkin #949; RMG #943 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;Cd_rad/Cd] for rate rule [C/H2/OneDeO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+C8H11O(12)<=>C6H7O(39)+2BF(1) 4.837000e-03 4.340 6.200 + +! Reaction index: Chemkin #950; RMG #944 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); C6H8O(138), C6H7O(39); +! Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] +! Euclidian distance = 1.4142135623730951 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H8O(138)+C8H11O(14)<=>C6H7O(39)+2BF(1) 3.898300e-03 4.340 -0.940 + +! Reaction index: Chemkin #951; RMG #945 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(138); C5H5O(25), C6H8O(138); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.084e+01 1.740e-01 -2.012e-01 -2.671e-02 / + CHEB/ 7.063e-02 4.919e-01 -8.083e-02 1.036e-02 / + CHEB/ -2.096e-01 1.877e-01 -4.558e-02 -1.720e-02 / + CHEB/ -2.831e-01 8.692e-02 -2.172e-03 -5.428e-03 / + CHEB/ -1.978e-01 4.224e-02 5.027e-03 2.044e-03 / + CHEB/ -8.793e-02 1.750e-02 3.802e-03 1.343e-03 / + +! Reaction index: Chemkin #952; RMG #946 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(138); +C6H8O(86)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.281e+01 3.623e+00 -2.203e-01 -8.681e-02 / + CHEB/ 1.246e+01 -2.033e-01 -1.095e-01 -3.554e-02 / + CHEB/ -3.886e+00 6.337e-02 4.096e-02 1.879e-02 / + CHEB/ -1.053e+00 4.214e-02 2.433e-02 9.245e-03 / + CHEB/ -2.275e-01 4.607e-03 1.407e-03 -5.685e-04 / + CHEB/ -1.269e-01 1.090e-02 5.272e-03 9.321e-04 / + +! Reaction index: Chemkin #953; RMG #947 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(138); +C6H8O(88)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.804e+01 3.590e+00 -2.362e-01 -9.063e-02 / + CHEB/ 1.739e+01 -2.286e-01 -1.203e-01 -3.704e-02 / + CHEB/ -3.433e+00 6.526e-02 4.356e-02 2.060e-02 / + CHEB/ -9.654e-01 4.508e-02 2.617e-02 9.938e-03 / + CHEB/ -2.837e-01 4.911e-03 1.784e-03 -2.882e-04 / + CHEB/ -1.875e-01 9.369e-03 4.848e-03 1.056e-03 / + +! Reaction index: Chemkin #954; RMG #948 +! Library reaction: restart +! Flux pairs: C6H8O(138), C6H8O(89); +C6H8O(138)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.804e+01 3.557e+00 -2.522e-01 -9.454e-02 / + CHEB/ 2.636e+01 -2.551e-01 -1.316e-01 -3.855e-02 / + CHEB/ -3.604e+00 6.551e-02 4.573e-02 2.257e-02 / + CHEB/ -8.628e-01 4.558e-02 2.713e-02 1.066e-02 / + CHEB/ -1.230e-01 2.862e-03 1.320e-03 5.019e-05 / + CHEB/ -1.056e-01 5.946e-03 3.687e-03 1.158e-03 / + +! Reaction index: Chemkin #955; RMG #949 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(138); +C6H8O(90)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.775e+01 3.591e+00 -2.360e-01 -9.057e-02 / + CHEB/ 1.708e+01 -2.277e-01 -1.199e-01 -3.695e-02 / + CHEB/ -3.421e+00 6.495e-02 4.336e-02 2.052e-02 / + CHEB/ -9.866e-01 4.519e-02 2.621e-02 9.939e-03 / + CHEB/ -2.878e-01 4.850e-03 1.748e-03 -3.014e-04 / + CHEB/ -1.817e-01 9.459e-03 4.882e-03 1.055e-03 / + +! Reaction index: Chemkin #956; RMG #950 +! Library reaction: restart +! Flux pairs: C6H8O(93), C6H8O(138); +C6H8O(93)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.861e+01 3.513e+00 -2.836e-01 -1.117e-01 / + CHEB/ 1.764e+01 -3.072e-01 -1.653e-01 -5.383e-02 / + CHEB/ -3.496e+00 1.594e-02 1.541e-02 1.009e-02 / + CHEB/ -9.773e-01 2.801e-02 1.696e-02 6.951e-03 / + CHEB/ -2.841e-01 1.053e-02 5.688e-03 1.716e-03 / + CHEB/ -1.954e-01 2.317e-02 1.307e-02 4.308e-03 / + +! Reaction index: Chemkin #957; RMG #951 +! Library reaction: restart +! Flux pairs: C6H8O(138), C6H8O(95); +C6H8O(138)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.807e+01 3.404e+00 -3.084e-01 -9.676e-02 / + CHEB/ 2.643e+01 -5.259e-01 -2.366e-01 -4.842e-02 / + CHEB/ -3.705e+00 -4.876e-02 -8.230e-04 1.429e-02 / + CHEB/ -1.062e+00 7.888e-02 3.998e-02 8.515e-03 / + CHEB/ -2.587e-01 7.213e-02 2.961e-02 1.274e-03 / + CHEB/ -1.345e-01 3.211e-02 1.765e-02 4.950e-03 / + +! Reaction index: Chemkin #958; RMG #952 +! Library reaction: restart +! Flux pairs: C6H8O(113), C6H8O(138); +C6H8O(113)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.895e+01 3.444e+00 -3.067e-01 -1.092e-01 / + CHEB/ 2.196e+01 -1.344e-01 -4.600e-02 2.456e-03 / + CHEB/ -2.869e+00 1.748e-01 1.040e-01 3.960e-02 / + CHEB/ -6.735e-01 2.312e-02 6.024e-03 -5.108e-03 / + CHEB/ -2.779e-01 -7.624e-02 -3.409e-02 -5.489e-03 / + CHEB/ -2.164e-01 4.331e-03 9.568e-03 8.339e-03 / + +! Reaction index: Chemkin #959; RMG #953 +! Library reaction: restart +! Flux pairs: C6H8O(138), C6H8O(137); +C6H8O(138)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.974e+00 9.028e-01 -1.726e-01 1.876e-03 / + CHEB/ 2.785e+00 9.007e-01 -2.454e-02 -5.043e-02 / + CHEB/ -2.959e-01 1.986e-01 6.866e-02 -9.007e-03 / + CHEB/ -1.235e-01 2.246e-02 2.745e-02 1.115e-02 / + CHEB/ -8.917e-02 2.306e-02 4.146e-03 5.543e-03 / + CHEB/ -6.997e-02 2.266e-02 2.424e-03 1.318e-03 / + +! Reaction index: Chemkin #960; RMG #954 +! Library reaction: restart +! Flux pairs: C6H8O(138), H(19); C6H8O(138), C6H7O(39); +C6H8O(138)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.747e+01 1.424e+00 -3.343e-02 -1.043e-02 / + CHEB/ 2.244e+01 4.507e-01 -6.129e-02 -5.447e-03 / + CHEB/ -2.812e-01 1.218e-01 2.568e-02 -2.886e-02 / + CHEB/ -1.989e-01 -2.830e-02 2.847e-02 1.009e-02 / + CHEB/ -1.524e-01 -3.740e-02 1.068e-03 1.330e-02 / + CHEB/ -1.038e-01 -9.404e-03 -4.788e-03 2.631e-03 / + +! Reaction index: Chemkin #961; RMG #955 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(139); C5H5O(25), C6H8O(139); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(139)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.069e+01 2.800e-01 -2.257e-01 -3.224e-02 / + CHEB/ 2.256e-01 6.371e-01 -9.546e-02 -4.260e-04 / + CHEB/ -2.906e-01 2.287e-01 -3.068e-02 -2.005e-02 / + CHEB/ -2.837e-01 6.533e-02 1.524e-02 -3.129e-03 / + CHEB/ -1.435e-01 6.466e-03 1.558e-02 3.779e-03 / + CHEB/ -5.305e-02 -7.178e-03 8.226e-03 1.728e-03 / + +! Reaction index: Chemkin #962; RMG #956 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(139); +C6H8O(86)(+M)<=>C6H8O(139)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.172e+01 3.666e+00 -1.988e-01 -8.146e-02 / + CHEB/ 1.173e+01 -1.694e-01 -9.430e-02 -3.288e-02 / + CHEB/ -4.234e+00 5.916e-02 3.721e-02 1.666e-02 / + CHEB/ -1.141e+00 3.610e-02 2.121e-02 8.393e-03 / + CHEB/ -1.856e-01 1.801e-03 1.722e-04 -7.291e-04 / + CHEB/ -6.390e-02 1.066e-02 5.066e-03 8.866e-04 / + +! Reaction index: Chemkin #963; RMG #957 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(88); +C6H8O(139)(+M)<=>C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.694e+01 3.638e+00 -2.128e-01 -8.499e-02 / + CHEB/ 1.474e+01 -1.907e-01 -1.039e-01 -3.462e-02 / + CHEB/ -3.793e+00 6.265e-02 3.995e-02 1.807e-02 / + CHEB/ -1.048e+00 4.024e-02 2.329e-02 8.920e-03 / + CHEB/ -2.343e-01 3.729e-03 9.659e-04 -6.777e-04 / + CHEB/ -1.216e-01 1.107e-02 5.283e-03 8.979e-04 / + +! Reaction index: Chemkin #964; RMG #958 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(89); +C6H8O(139)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.546e+01 3.608e+00 -2.275e-01 -8.852e-02 / + CHEB/ 1.435e+01 -2.149e-01 -1.145e-01 -3.626e-02 / + CHEB/ -4.013e+00 6.491e-02 4.244e-02 1.965e-02 / + CHEB/ -9.225e-01 4.362e-02 2.519e-02 9.531e-03 / + CHEB/ -5.057e-02 5.075e-03 1.694e-03 -4.542e-04 / + CHEB/ -3.023e-02 1.040e-02 5.153e-03 9.855e-04 / + +! Reaction index: Chemkin #965; RMG #959 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(90); +C6H8O(139)(+M)<=>C6H8O(90)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.698e+01 3.638e+00 -2.126e-01 -8.493e-02 / + CHEB/ 1.483e+01 -1.900e-01 -1.036e-01 -3.454e-02 / + CHEB/ -3.788e+00 6.236e-02 3.978e-02 1.801e-02 / + CHEB/ -1.069e+00 4.028e-02 2.330e-02 8.921e-03 / + CHEB/ -2.395e-01 3.632e-03 9.215e-04 -6.840e-04 / + CHEB/ -1.173e-01 1.110e-02 5.293e-03 8.979e-04 / + +! Reaction index: Chemkin #966; RMG #960 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(93); +C6H8O(139)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.618e+01 3.570e+00 -2.554e-01 -1.045e-01 / + CHEB/ 1.481e+01 -2.555e-01 -1.416e-01 -4.918e-02 / + CHEB/ -3.896e+00 2.070e-02 1.540e-02 8.363e-03 / + CHEB/ -1.051e+00 2.430e-02 1.416e-02 5.489e-03 / + CHEB/ -2.217e-01 6.872e-03 3.068e-03 3.640e-04 / + CHEB/ -1.244e-01 2.196e-02 1.172e-02 3.435e-03 / + +! Reaction index: Chemkin #967; RMG #961 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(95); +C6H8O(139)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.550e+01 3.495e+00 -2.708e-01 -9.202e-02 / + CHEB/ 1.439e+01 -4.198e-01 -1.985e-01 -4.752e-02 / + CHEB/ -4.125e+00 -2.720e-02 8.879e-04 1.007e-02 / + CHEB/ -1.119e+00 6.432e-02 3.012e-02 5.549e-03 / + CHEB/ -1.833e-01 5.621e-02 2.064e-02 -1.051e-03 / + CHEB/ -6.155e-02 3.313e-02 1.596e-02 3.144e-03 / + +! Reaction index: Chemkin #968; RMG #962 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(113); +C6H8O(139)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.087e+01 3.663e+00 -2.079e-01 -9.147e-02 / + CHEB/ 1.198e+01 1.239e-01 7.042e-02 2.501e-02 / + CHEB/ -3.581e+00 1.622e-01 9.965e-02 4.307e-02 / + CHEB/ -6.590e-01 -3.656e-02 -2.211e-02 -9.222e-03 / + CHEB/ -1.746e-01 -5.655e-02 -3.101e-02 -9.798e-03 / + CHEB/ -1.722e-01 3.358e-02 1.928e-02 7.034e-03 / + +! Reaction index: Chemkin #969; RMG #963 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(137); +C6H8O(139)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.558e+00 1.881e+00 -1.636e-01 -5.561e-02 / + CHEB/ -6.937e-01 4.744e-01 8.017e-02 2.099e-02 / + CHEB/ -4.887e-01 1.689e-01 -2.237e-02 6.902e-04 / + CHEB/ -3.115e-01 1.315e-01 -1.033e-03 -4.848e-03 / + CHEB/ -1.868e-01 8.253e-02 1.477e-02 4.517e-04 / + CHEB/ -1.058e-01 3.180e-02 1.068e-02 1.736e-03 / + +! Reaction index: Chemkin #970; RMG #964 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(138); +C6H8O(139)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.559e+00 3.267e+00 2.850e-02 -9.060e-02 / + CHEB/ -6.912e-01 -8.029e-02 1.548e-01 5.148e-02 / + CHEB/ -2.504e-01 1.423e-01 -9.756e-02 1.941e-02 / + CHEB/ -2.702e-01 2.437e-01 -6.126e-02 -2.142e-02 / + CHEB/ -2.106e-01 1.471e-01 -3.483e-03 -1.733e-02 / + CHEB/ -1.026e-01 4.016e-02 6.741e-03 -9.895e-04 / + +! Reaction index: Chemkin #971; RMG #965 +! Library reaction: restart +! Flux pairs: C6H8O(138), H(19); C6H8O(138), C6H7O(36); +C6H8O(138)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.734e+01 1.601e+00 -2.280e-01 -8.524e-02 / + CHEB/ 2.802e+01 3.274e-01 1.694e-01 4.676e-02 / + CHEB/ -8.503e-01 1.947e-02 2.272e-02 1.792e-02 / + CHEB/ -3.834e-01 -3.406e-02 -1.922e-02 -6.096e-03 / + CHEB/ -2.658e-01 9.137e-03 4.028e-03 3.341e-04 / + CHEB/ -1.393e-01 9.202e-03 5.646e-03 2.372e-03 / + +! Reaction index: Chemkin #972; RMG #966 +! Library reaction: restart +! Flux pairs: C6H8O(139), H(19); C6H8O(139), C6H7O(39); +C6H8O(139)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.565e+00 1.474e+00 -4.610e-02 -1.634e-02 / + CHEB/ 1.120e+01 4.641e-01 -4.784e-02 -8.558e-03 / + CHEB/ -3.910e-01 7.008e-02 3.919e-02 -1.610e-02 / + CHEB/ -1.779e-01 -5.562e-02 2.593e-02 1.756e-02 / + CHEB/ -1.229e-01 -2.475e-02 -2.843e-03 1.048e-02 / + CHEB/ -1.027e-01 1.185e-02 -3.887e-03 -1.642e-03 / + +! Reaction index: Chemkin #973; RMG #967 +! Library reaction: restart +! Flux pairs: C6H8O(139), H(19); C6H8O(139), C6H7O(36); +C6H8O(139)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.479e+01 1.618e+00 -2.184e-01 -8.163e-02 / + CHEB/ 1.631e+01 3.202e-01 1.668e-01 4.723e-02 / + CHEB/ -1.172e+00 1.773e-02 2.147e-02 1.732e-02 / + CHEB/ -4.058e-01 -2.749e-02 -1.567e-02 -5.047e-03 / + CHEB/ -2.035e-01 1.170e-02 5.718e-03 1.152e-03 / + CHEB/ -9.799e-02 7.763e-03 4.989e-03 2.311e-03 / + +! Reaction index: Chemkin #974; RMG #968 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(140); C5H5O(25), C6H8O(140); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(140)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.422e+00 2.414e-01 -2.171e-01 -2.992e-02 / + CHEB/ 8.844e-01 5.862e-01 -9.219e-02 3.836e-03 / + CHEB/ -1.629e-01 2.177e-01 -3.820e-02 -1.934e-02 / + CHEB/ -3.473e-01 7.680e-02 8.046e-03 -4.422e-03 / + CHEB/ -1.652e-01 2.120e-02 1.187e-02 2.940e-03 / + CHEB/ -3.127e-02 1.494e-03 7.224e-03 1.507e-03 / + +! Reaction index: Chemkin #975; RMG #969 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(140); +C6H8O(86)(+M)<=>C6H8O(140)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.443e+01 3.650e+00 -2.066e-01 -8.344e-02 / + CHEB/ 1.273e+01 -1.815e-01 -9.982e-02 -3.395e-02 / + CHEB/ -4.013e+00 6.090e-02 3.860e-02 1.738e-02 / + CHEB/ -1.176e+00 3.840e-02 2.237e-02 8.689e-03 / + CHEB/ -2.025e-01 2.943e-03 6.363e-04 -7.063e-04 / + CHEB/ -5.180e-02 1.097e-02 5.207e-03 8.815e-04 / + +! Reaction index: Chemkin #976; RMG #970 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(88); +C6H8O(140)(+M)<=>C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.966e+01 3.621e+00 -2.213e-01 -8.705e-02 / + CHEB/ 1.723e+01 -2.044e-01 -1.100e-01 -3.557e-02 / + CHEB/ -3.563e+00 6.391e-02 4.132e-02 1.894e-02 / + CHEB/ -1.083e+00 4.242e-02 2.447e-02 9.272e-03 / + CHEB/ -2.481e-01 4.645e-03 1.422e-03 -5.665e-04 / + CHEB/ -1.062e-01 1.088e-02 5.277e-03 9.423e-04 / + +! Reaction index: Chemkin #977; RMG #971 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(89); +C6H8O(140)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.816e+01 3.589e+00 -2.366e-01 -9.071e-02 / + CHEB/ 1.685e+01 -2.298e-01 -1.209e-01 -3.714e-02 / + CHEB/ -3.778e+00 6.548e-02 4.373e-02 2.068e-02 / + CHEB/ -9.602e-01 4.496e-02 2.612e-02 9.942e-03 / + CHEB/ -6.990e-02 4.966e-03 1.823e-03 -2.715e-04 / + CHEB/ -1.750e-02 9.250e-03 4.804e-03 1.056e-03 / + +! Reaction index: Chemkin #978; RMG #972 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(140); +C6H8O(90)(+M)<=>C6H8O(140)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.939e+01 3.621e+00 -2.211e-01 -8.699e-02 / + CHEB/ 1.731e+01 -2.036e-01 -1.096e-01 -3.549e-02 / + CHEB/ -3.558e+00 6.361e-02 4.114e-02 1.887e-02 / + CHEB/ -1.104e+00 4.247e-02 2.449e-02 9.273e-03 / + CHEB/ -2.531e-01 4.553e-03 1.378e-03 -5.756e-04 / + CHEB/ -1.019e-01 1.093e-02 5.294e-03 9.415e-04 / + +! Reaction index: Chemkin #979; RMG #973 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(93); +C6H8O(140)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.889e+01 3.549e+00 -2.656e-01 -1.072e-01 / + CHEB/ 1.730e+01 -2.743e-01 -1.503e-01 -5.096e-02 / + CHEB/ -3.666e+00 1.926e-02 1.544e-02 8.922e-03 / + CHEB/ -1.085e+00 2.609e-02 1.530e-02 5.983e-03 / + CHEB/ -2.352e-01 8.757e-03 4.201e-03 8.158e-04 / + CHEB/ -1.086e-01 2.292e-02 1.240e-02 3.746e-03 / + +! Reaction index: Chemkin #980; RMG #974 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(95); +C6H8O(140)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.820e+01 3.462e+00 -2.847e-01 -9.373e-02 / + CHEB/ 1.691e+01 -4.593e-01 -2.129e-01 -4.792e-02 / + CHEB/ -3.885e+00 -3.490e-02 9.941e-05 1.145e-02 / + CHEB/ -1.158e+00 7.070e-02 3.390e-02 6.464e-03 / + CHEB/ -2.043e-01 6.348e-02 2.434e-02 -3.015e-04 / + CHEB/ -4.831e-02 3.388e-02 1.703e-02 3.841e-03 / + +! Reaction index: Chemkin #981; RMG #975 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(113); +C6H8O(140)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.354e+01 3.658e+00 -2.114e-01 -9.306e-02 / + CHEB/ 1.447e+01 1.185e-01 6.700e-02 2.342e-02 / + CHEB/ -3.359e+00 1.620e-01 9.954e-02 4.305e-02 / + CHEB/ -7.132e-01 -3.714e-02 -2.239e-02 -9.265e-03 / + CHEB/ -1.992e-01 -5.752e-02 -3.154e-02 -9.960e-03 / + CHEB/ -1.542e-01 3.388e-02 1.944e-02 7.085e-03 / + +! Reaction index: Chemkin #982; RMG #976 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(137); +C6H8O(140)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.948e+00 1.783e+00 -1.799e-01 -5.954e-02 / + CHEB/ 3.465e-01 3.871e-01 8.761e-02 1.812e-02 / + CHEB/ -4.630e-01 1.231e-01 -9.675e-03 5.790e-03 / + CHEB/ -2.911e-01 1.043e-01 -1.510e-03 -1.867e-03 / + CHEB/ -1.526e-01 7.677e-02 1.004e-02 4.783e-04 / + CHEB/ -6.616e-02 3.734e-02 8.169e-03 1.108e-03 / + +! Reaction index: Chemkin #983; RMG #977 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(138); +C6H8O(140)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.981e+00 3.240e+00 7.237e-03 -9.817e-02 / + CHEB/ 2.702e-01 -1.533e-01 1.942e-01 3.746e-02 / + CHEB/ -3.078e-01 3.304e-02 -4.730e-02 3.024e-02 / + CHEB/ -2.912e-01 1.761e-01 -5.090e-02 -5.371e-03 / + CHEB/ -2.007e-01 1.382e-01 -9.918e-03 -1.437e-02 / + CHEB/ -8.048e-02 5.666e-02 5.254e-03 -7.636e-03 / + +! Reaction index: Chemkin #984; RMG #978 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(140); +C6H8O(139)(+M)<=>C6H8O(140)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.729e+00 3.529e+00 8.504e-02 -4.022e-02 / + CHEB/ 9.512e-01 -2.581e-01 1.219e-02 2.963e-03 / + CHEB/ 1.528e-01 3.683e-01 -1.125e-01 2.576e-02 / + CHEB/ -3.788e-01 2.955e-01 -5.267e-02 -2.437e-02 / + CHEB/ -1.930e-01 6.685e-02 8.754e-03 -1.871e-02 / + CHEB/ 1.096e-03 -1.979e-02 1.040e-02 1.275e-02 / + +! Reaction index: Chemkin #985; RMG #979 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(39), C6H8O(138); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/OneDe] for rate rule [Orad_O_H;C_rad/H/OneDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C6H7O(39)<=>O2(16)+C6H8O(138) 5.257010e-03 4.406 19.662 + +! Reaction index: Chemkin #986; RMG #980 +! Library reaction: restart +! Flux pairs: C6H10(141), C#CCCCC(59); +C6H10(141)(+M)<=>C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.394e+00 1.358e+00 -1.906e-01 -1.777e-02 / + CHEB/ 1.436e+00 7.200e-01 7.702e-02 -2.050e-02 / + CHEB/ -3.134e-01 8.915e-02 3.587e-02 1.965e-02 / + CHEB/ -1.509e-01 4.684e-02 -1.502e-03 1.008e-02 / + CHEB/ -7.665e-02 3.282e-02 -8.656e-03 3.103e-03 / + CHEB/ -1.965e-02 1.352e-02 -1.122e-02 -4.085e-04 / + +! Reaction index: Chemkin #987; RMG #981 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(142); C5H5O(25), C6H8O(142); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.998e+00 2.322e-01 -2.150e-01 -2.944e-02 / + CHEB/ 9.658e-01 5.741e-01 -9.105e-02 4.781e-03 / + CHEB/ -2.665e-04 2.148e-01 -3.969e-02 -1.913e-02 / + CHEB/ -3.174e-01 7.914e-02 6.445e-03 -4.657e-03 / + CHEB/ -2.038e-01 2.449e-02 1.096e-02 2.781e-03 / + CHEB/ -6.648e-02 3.613e-03 6.872e-03 1.477e-03 / + +! Reaction index: Chemkin #988; RMG #982 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(142); +C6H8O(86)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.497e+01 3.647e+00 -2.084e-01 -8.389e-02 / + CHEB/ 1.289e+01 -1.842e-01 -1.011e-01 -3.417e-02 / + CHEB/ -3.828e+00 6.131e-02 3.894e-02 1.756e-02 / + CHEB/ -1.140e+00 3.893e-02 2.263e-02 8.758e-03 / + CHEB/ -2.404e-01 3.193e-03 7.414e-04 -6.973e-04 / + CHEB/ -8.944e-02 1.101e-02 5.232e-03 8.839e-04 / + +! Reaction index: Chemkin #989; RMG #983 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(142); +C6H8O(88)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.022e+01 3.617e+00 -2.233e-01 -8.752e-02 / + CHEB/ 1.779e+01 -2.076e-01 -1.113e-01 -3.577e-02 / + CHEB/ -3.384e+00 6.419e-02 4.165e-02 1.915e-02 / + CHEB/ -1.047e+00 4.287e-02 2.472e-02 9.355e-03 / + CHEB/ -2.882e-01 4.785e-03 1.505e-03 -5.361e-04 / + CHEB/ -1.459e-01 1.077e-02 5.255e-03 9.560e-04 / + +! Reaction index: Chemkin #990; RMG #984 +! Library reaction: restart +! Flux pairs: C6H8O(142), C6H8O(89); +C6H8O(142)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.919e+01 3.585e+00 -2.387e-01 -9.121e-02 / + CHEB/ 1.778e+01 -2.331e-01 -1.223e-01 -3.733e-02 / + CHEB/ -3.654e+00 6.560e-02 4.403e-02 2.093e-02 / + CHEB/ -9.382e-01 4.518e-02 2.631e-02 1.004e-02 / + CHEB/ -1.106e-01 4.827e-03 1.810e-03 -2.282e-04 / + CHEB/ -5.606e-02 8.907e-03 4.694e-03 1.073e-03 / + +! Reaction index: Chemkin #991; RMG #985 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(142); +C6H8O(90)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.993e+01 3.617e+00 -2.230e-01 -8.747e-02 / + CHEB/ 1.748e+01 -2.067e-01 -1.109e-01 -3.569e-02 / + CHEB/ -3.372e+00 6.389e-02 4.147e-02 1.908e-02 / + CHEB/ -1.068e+00 4.293e-02 2.475e-02 9.356e-03 / + CHEB/ -2.924e-01 4.697e-03 1.460e-03 -5.459e-04 / + CHEB/ -1.403e-01 1.082e-02 5.273e-03 9.549e-04 / + +! Reaction index: Chemkin #992; RMG #986 +! Library reaction: restart +! Flux pairs: C6H8O(142), C6H8O(93); +C6H8O(142)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.992e+01 3.545e+00 -2.680e-01 -1.078e-01 / + CHEB/ 1.823e+01 -2.786e-01 -1.523e-01 -5.135e-02 / + CHEB/ -3.543e+00 1.893e-02 1.547e-02 9.070e-03 / + CHEB/ -1.062e+00 2.645e-02 1.556e-02 6.104e-03 / + CHEB/ -2.747e-01 9.116e-03 4.439e-03 9.275e-04 / + CHEB/ -1.466e-01 2.306e-02 1.253e-02 3.821e-03 / + +! Reaction index: Chemkin #993; RMG #987 +! Library reaction: restart +! Flux pairs: C6H8O(142), C6H8O(95); +C6H8O(142)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.922e+01 3.454e+00 -2.879e-01 -9.412e-02 / + CHEB/ 1.784e+01 -4.683e-01 -2.161e-01 -4.798e-02 / + CHEB/ -3.760e+00 -3.664e-02 -2.195e-05 1.180e-02 / + CHEB/ -1.136e+00 7.204e-02 3.476e-02 6.702e-03 / + CHEB/ -2.453e-01 6.492e-02 2.513e-02 -1.114e-04 / + CHEB/ -8.667e-02 3.387e-02 1.720e-02 3.999e-03 / + +! Reaction index: Chemkin #994; RMG #988 +! Library reaction: restart +! Flux pairs: C6H8O(142), C6H8O(113); +C6H8O(142)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.455e+01 3.656e+00 -2.122e-01 -9.342e-02 / + CHEB/ 1.540e+01 1.172e-01 6.618e-02 2.305e-02 / + CHEB/ -3.237e+00 1.619e-01 9.948e-02 4.303e-02 / + CHEB/ -6.945e-01 -3.730e-02 -2.246e-02 -9.280e-03 / + CHEB/ -2.408e-01 -5.774e-02 -3.166e-02 -9.995e-03 / + CHEB/ -1.915e-01 3.395e-02 1.948e-02 7.099e-03 / + +! Reaction index: Chemkin #995; RMG #989 +! Library reaction: restart +! Flux pairs: C6H8O(142), C6H8O(137); +C6H8O(142)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.592e+00 1.753e+00 -1.868e-01 -6.057e-02 / + CHEB/ 7.815e-01 3.703e-01 8.983e-02 1.669e-02 / + CHEB/ -4.150e-01 1.144e-01 -4.880e-03 7.414e-03 / + CHEB/ -2.574e-01 9.961e-02 1.413e-04 -8.699e-04 / + CHEB/ -1.709e-01 7.457e-02 9.187e-03 5.513e-04 / + CHEB/ -9.303e-02 3.709e-02 6.922e-03 9.470e-04 / + +! Reaction index: Chemkin #996; RMG #990 +! Library reaction: restart +! Flux pairs: C6H8O(142), C6H8O(138); +C6H8O(142)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.647e+00 3.236e+00 -5.010e-03 -9.999e-02 / + CHEB/ 6.846e-01 -1.632e-01 2.037e-01 3.146e-02 / + CHEB/ -2.789e-01 3.913e-03 -3.199e-02 3.324e-02 / + CHEB/ -2.682e-01 1.538e-01 -4.473e-02 4.808e-04 / + CHEB/ -2.235e-01 1.311e-01 -1.098e-02 -1.149e-02 / + CHEB/ -1.096e-01 5.886e-02 3.268e-03 -8.270e-03 / + +! Reaction index: Chemkin #997; RMG #991 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(142); +C6H8O(139)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.719e+00 3.565e+00 8.177e-02 -3.436e-02 / + CHEB/ 5.738e-01 -3.164e-01 2.583e-02 -6.426e-03 / + CHEB/ 3.742e-01 3.283e-01 -1.093e-01 2.462e-02 / + CHEB/ -3.174e-01 3.302e-01 -6.000e-02 -1.679e-02 / + CHEB/ -2.573e-01 8.102e-02 9.506e-03 -2.182e-02 / + CHEB/ -4.535e-02 -2.538e-02 9.870e-03 8.720e-03 / + +! Reaction index: Chemkin #998; RMG #992 +! Library reaction: restart +! Flux pairs: C8H10O(110), C8H10O(143); +C8H10O(110)(+M)<=>C8H10O(143)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.447e+01 4.382e-01 -1.083e-01 2.150e-02 / + CHEB/ 2.317e+01 6.912e-01 -1.260e-01 1.042e-02 / + CHEB/ -4.324e-01 4.014e-01 -2.427e-02 -1.388e-02 / + CHEB/ -2.964e-01 1.756e-01 2.382e-02 -1.443e-02 / + CHEB/ -1.663e-01 6.308e-02 2.143e-02 -3.821e-03 / + CHEB/ -9.154e-02 2.932e-02 2.422e-03 3.274e-03 / + +! Reaction index: Chemkin #999; RMG #993 +! Library reaction: restart +! Flux pairs: C6H8O(138), C6H8O(139); O2(16), O2(16); +O2(16)+C6H8O(138)(+M)<=>O2(16)+C6H8O(139)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.041e+01 -2.634e-06 -1.838e-06 -1.037e-06 / + CHEB/ 2.956e+01 1.758e-06 1.226e-06 6.923e-07 / + CHEB/ 1.462e-01 -4.746e-08 -3.312e-08 -1.869e-08 / + CHEB/ 4.067e-02 6.097e-09 4.254e-09 2.402e-09 / + CHEB/ 1.608e-02 5.387e-09 3.759e-09 2.122e-09 / + CHEB/ 6.459e-03 1.004e-09 7.005e-10 3.955e-10 / + +! Reaction index: Chemkin #1000; RMG #994 +! Library reaction: restart +! Flux pairs: C6H8O(138), C6H8O(140); O2(16), O2(16); +O2(16)+C6H8O(138)(+M)<=>O2(16)+C6H8O(140)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.635e+01 -2.634e-06 -1.838e-06 -1.037e-06 / + CHEB/ 3.244e+01 1.758e-06 1.226e-06 6.923e-07 / + CHEB/ 4.913e-01 -4.748e-08 -3.313e-08 -1.870e-08 / + CHEB/ 7.956e-02 6.098e-09 4.255e-09 2.402e-09 / + CHEB/ 1.670e-02 5.390e-09 3.761e-09 2.123e-09 / + CHEB/ 6.027e-03 1.005e-09 7.009e-10 3.957e-10 / + +! Reaction index: Chemkin #1001; RMG #995 +! Library reaction: restart +! Flux pairs: C6H8O(138), C6H8O(142); O2(16), O2(16); +O2(16)+C6H8O(138)(+M)<=>O2(16)+C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.635e+01 -2.634e-06 -1.838e-06 -1.037e-06 / + CHEB/ 3.244e+01 1.758e-06 1.226e-06 6.923e-07 / + CHEB/ 4.913e-01 -4.748e-08 -3.313e-08 -1.870e-08 / + CHEB/ 7.956e-02 6.098e-09 4.255e-09 2.402e-09 / + CHEB/ 1.670e-02 5.390e-09 3.761e-09 2.123e-09 / + CHEB/ 6.027e-03 1.005e-09 7.009e-10 3.957e-10 / + +! Reaction index: Chemkin #1002; RMG #996 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(39)+PB8(20)<=>C6H8O(138)+2BF(1) 5.258140e+13 -0.550 0.615 + +! Reaction index: Chemkin #1003; RMG #997 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+PB9(21)<=>C6H8O(138)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1004; RMG #998 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+PB10(22)<=>C6H8O(138)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1005; RMG #999 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(137); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C6H7O(39)<=>C2H4(30)+C6H8O(137) 2.330480e+15 -0.900 0.227 + +! Reaction index: Chemkin #1006; RMG #1000 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C6H7O(36)<=>C2H4(30)+C6H8O(137) 6.870000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1007; RMG #1001 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(142); +C6H8O(140)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.189e+00 3.658e+00 7.157e-02 -2.433e-02 / + CHEB/ 1.186e+00 -4.078e-01 6.551e-02 -2.139e-02 / + CHEB/ 2.631e-01 6.942e-02 -5.792e-02 8.919e-03 / + CHEB/ -1.617e-01 3.070e-01 -8.196e-02 2.712e-03 / + CHEB/ -2.210e-01 2.217e-01 -2.275e-02 -1.466e-02 / + CHEB/ -9.373e-02 3.945e-02 2.026e-02 -9.970e-03 / + +! Reaction index: Chemkin #1008; RMG #1002 +! Library reaction: restart +! Flux pairs: C6H8O(140), H(19); C6H8O(140), C6H7O(39); +C6H8O(140)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.023e+00 1.456e+00 -4.123e-02 -1.425e-02 / + CHEB/ 1.341e+01 4.614e-01 -5.331e-02 -7.760e-03 / + CHEB/ -2.616e-01 8.914e-02 3.417e-02 -2.100e-02 / + CHEB/ -2.385e-01 -4.855e-02 2.715e-02 1.523e-02 / + CHEB/ -1.227e-01 -3.192e-02 -1.449e-03 1.195e-02 / + CHEB/ -6.221e-02 4.218e-03 -4.402e-03 -1.085e-04 / + +! Reaction index: Chemkin #1009; RMG #1003 +! Library reaction: restart +! Flux pairs: C6H8O(140), H(19); C6H8O(140), C6H7O(36); +C6H8O(140)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.748e+01 1.612e+00 -2.220e-01 -8.302e-02 / + CHEB/ 1.870e+01 3.230e-01 1.678e-01 4.707e-02 / + CHEB/ -9.684e-01 1.845e-02 2.198e-02 1.756e-02 / + CHEB/ -4.571e-01 -3.008e-02 -1.708e-02 -5.475e-03 / + CHEB/ -2.195e-01 1.068e-02 5.041e-03 8.226e-04 / + CHEB/ -7.255e-02 8.347e-03 5.262e-03 2.345e-03 / + +! Reaction index: Chemkin #1010; RMG #1004 +! Library reaction: restart +! Flux pairs: C6H8O(142), H(19); C6H8O(142), C6H7O(39); +C6H8O(142)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.985e+00 1.452e+00 -4.006e-02 -1.373e-02 / + CHEB/ 1.428e+01 4.604e-01 -5.453e-02 -7.500e-03 / + CHEB/ -1.626e-01 9.380e-02 3.297e-02 -2.214e-02 / + CHEB/ -2.226e-01 -4.635e-02 2.741e-02 1.460e-02 / + CHEB/ -1.591e-01 -3.330e-02 -1.092e-03 1.224e-02 / + CHEB/ -9.422e-02 2.261e-03 -4.493e-03 2.783e-04 / + +! Reaction index: Chemkin #1011; RMG #1005 +! Library reaction: restart +! Flux pairs: C6H8O(142), H(19); C6H8O(142), C6H7O(36); +C6H8O(142)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.849e+01 1.610e+00 -2.229e-01 -8.333e-02 / + CHEB/ 1.961e+01 3.237e-01 1.681e-01 4.704e-02 / + CHEB/ -8.514e-01 1.861e-02 2.210e-02 1.762e-02 / + CHEB/ -4.381e-01 -3.065e-02 -1.739e-02 -5.566e-03 / + CHEB/ -2.593e-01 1.045e-02 4.895e-03 7.513e-04 / + CHEB/ -1.082e-01 8.472e-03 5.320e-03 2.350e-03 / + +! Reaction index: Chemkin #1012; RMG #1006 +! Library reaction: restart +! Flux pairs: C6H8O(137), C6H7O(36); C2H4(30), C2H5(35); +C2H4(30)+C6H8O(137)(+M)<=>C2H5(35)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.991e+01 -4.226e-01 -2.075e-01 -5.038e-02 / + CHEB/ 2.377e+01 3.404e-01 1.476e-01 1.871e-02 / + CHEB/ 8.913e-03 8.832e-02 5.502e-02 2.199e-02 / + CHEB/ -1.298e-01 7.439e-03 1.018e-02 8.738e-03 / + CHEB/ -6.872e-02 -1.151e-02 -4.522e-03 5.274e-04 / + CHEB/ -1.724e-02 -9.454e-03 -5.427e-03 -1.797e-03 / + +! Reaction index: Chemkin #1013; RMG #1007 +! Library reaction: restart +! Flux pairs: R1_44(29), C6H8O(144); C5H5O(25), C6H8O(144); +R1_44(29)+C5H5O(25)(+M)<=>C6H8O(144)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.660e+00 2.320e-01 -2.203e-01 -3.089e-02 / + CHEB/ 1.108e+00 5.713e-01 -9.717e-02 2.873e-03 / + CHEB/ -9.377e-02 2.068e-01 -4.214e-02 -1.981e-02 / + CHEB/ -3.563e-01 6.942e-02 5.431e-03 -4.505e-03 / + CHEB/ -2.161e-01 1.625e-02 1.013e-02 2.982e-03 / + CHEB/ -7.291e-02 -1.749e-03 6.013e-03 1.517e-03 / + +! Reaction index: Chemkin #1014; RMG #1008 +! Library reaction: restart +! Flux pairs: C6H8O(86), C6H8O(144); +C6H8O(86)(+M)<=>C6H8O(144)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.421e+01 3.646e+00 -2.093e-01 -8.459e-02 / + CHEB/ 1.296e+01 -1.892e-01 -1.044e-01 -3.587e-02 / + CHEB/ -3.944e+00 5.558e-02 3.551e-02 1.614e-02 / + CHEB/ -1.184e+00 3.562e-02 2.083e-02 8.137e-03 / + CHEB/ -2.507e-01 1.956e-03 1.710e-04 -7.984e-04 / + CHEB/ -9.080e-02 1.070e-02 5.151e-03 9.437e-04 / + +! Reaction index: Chemkin #1015; RMG #1009 +! Library reaction: restart +! Flux pairs: C6H8O(88), C6H8O(144); +C6H8O(88)(+M)<=>C6H8O(144)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.946e+01 3.617e+00 -2.235e-01 -8.799e-02 / + CHEB/ 1.786e+01 -2.107e-01 -1.137e-01 -3.712e-02 / + CHEB/ -3.497e+00 5.957e-02 3.883e-02 1.794e-02 / + CHEB/ -1.088e+00 4.006e-02 2.318e-02 8.822e-03 / + CHEB/ -2.960e-01 3.654e-03 9.601e-04 -6.590e-04 / + CHEB/ -1.462e-01 1.047e-02 5.137e-03 9.696e-04 / + +! Reaction index: Chemkin #1016; RMG #1010 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(89); +C6H8O(144)(+M)<=>C6H8O(89)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.856e+01 3.586e+00 -2.385e-01 -9.153e-02 / + CHEB/ 1.717e+01 -2.351e-01 -1.240e-01 -3.848e-02 / + CHEB/ -3.668e+00 6.186e-02 4.165e-02 1.984e-02 / + CHEB/ -9.641e-01 4.298e-02 2.506e-02 9.577e-03 / + CHEB/ -1.247e-01 4.084e-03 1.428e-03 -3.380e-04 / + CHEB/ -6.140e-02 8.842e-03 4.670e-03 1.087e-03 / + +! Reaction index: Chemkin #1017; RMG #1011 +! Library reaction: restart +! Flux pairs: C6H8O(90), C6H8O(144); +C6H8O(90)(+M)<=>C6H8O(144)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.917e+01 3.617e+00 -2.233e-01 -8.794e-02 / + CHEB/ 1.755e+01 -2.099e-01 -1.133e-01 -3.705e-02 / + CHEB/ -3.485e+00 5.926e-02 3.864e-02 1.787e-02 / + CHEB/ -1.109e+00 4.010e-02 2.320e-02 8.821e-03 / + CHEB/ -3.003e-01 3.562e-03 9.147e-04 -6.685e-04 / + CHEB/ -1.405e-01 1.051e-02 5.154e-03 9.690e-04 / + +! Reaction index: Chemkin #1018; RMG #1012 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(93); +C6H8O(144)(+M)<=>C6H8O(93)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.930e+01 3.545e+00 -2.684e-01 -1.084e-01 / + CHEB/ 1.761e+01 -2.821e-01 -1.550e-01 -5.300e-02 / + CHEB/ -3.559e+00 1.378e-02 1.220e-02 7.549e-03 / + CHEB/ -1.091e+00 2.298e-02 1.353e-02 5.300e-03 / + CHEB/ -2.909e-01 7.368e-03 3.488e-03 6.106e-04 / + CHEB/ -1.529e-01 2.234e-02 1.216e-02 3.733e-03 / + +! Reaction index: Chemkin #1019; RMG #1013 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(95); +C6H8O(144)(+M)<=>C6H8O(95)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.860e+01 3.457e+00 -2.874e-01 -9.482e-02 / + CHEB/ 1.722e+01 -4.677e-01 -2.175e-01 -4.976e-02 / + CHEB/ -3.775e+00 -4.079e-02 -3.080e-03 1.023e-02 / + CHEB/ -1.161e+00 6.731e-02 3.217e-02 5.871e-03 / + CHEB/ -2.589e-01 6.182e-02 2.360e-02 -4.725e-04 / + CHEB/ -9.205e-02 3.298e-02 1.669e-02 3.817e-03 / + +! Reaction index: Chemkin #1020; RMG #1014 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(113); +C6H8O(144)(+M)<=>C6H8O(113)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.394e+01 3.656e+00 -2.128e-01 -9.384e-02 / + CHEB/ 1.479e+01 1.150e-01 6.465e-02 2.217e-02 / + CHEB/ -3.250e+00 1.598e-01 9.808e-02 4.227e-02 / + CHEB/ -7.181e-01 -3.812e-02 -2.304e-02 -9.597e-03 / + CHEB/ -2.550e-01 -5.780e-02 -3.171e-02 -1.004e-02 / + CHEB/ -1.988e-01 3.385e-02 1.943e-02 7.089e-03 / + +! Reaction index: Chemkin #1021; RMG #1015 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(137); +C6H8O(144)(+M)<=>C6H8O(137)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.359e+00 1.456e+00 -2.772e-01 -7.023e-02 / + CHEB/ 9.754e-01 7.171e-01 1.761e-01 1.955e-02 / + CHEB/ -4.453e-01 1.061e-01 -1.035e-02 7.254e-03 / + CHEB/ -2.929e-01 9.365e-02 -4.950e-04 1.900e-04 / + CHEB/ -1.949e-01 7.066e-02 1.050e-02 2.141e-03 / + CHEB/ -1.053e-01 3.323e-02 6.740e-03 9.933e-04 / + +! Reaction index: Chemkin #1022; RMG #1016 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(138); +C6H8O(144)(+M)<=>C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.341e+00 2.861e+00 -9.748e-02 -1.095e-01 / + CHEB/ 9.349e-01 2.077e-01 2.798e-01 3.931e-02 / + CHEB/ -2.780e-01 4.246e-02 -3.888e-02 3.019e-02 / + CHEB/ -2.940e-01 1.680e-01 -4.186e-02 -3.168e-03 / + CHEB/ -2.468e-01 1.274e-01 -6.802e-03 -1.055e-02 / + CHEB/ -1.229e-01 4.952e-02 3.088e-03 -6.231e-03 / + +! Reaction index: Chemkin #1023; RMG #1017 +! Library reaction: restart +! Flux pairs: C6H8O(139), C6H8O(144); +C6H8O(139)(+M)<=>C6H8O(144)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.830e+00 3.268e+00 -8.373e-03 -6.664e-02 / + CHEB/ 1.430e+00 1.059e-01 1.344e-01 3.052e-02 / + CHEB/ 8.603e-02 2.367e-01 -1.401e-01 2.482e-02 / + CHEB/ -3.598e-01 2.814e-01 -6.511e-02 -3.116e-02 / + CHEB/ -2.242e-01 1.013e-01 1.743e-02 -1.500e-02 / + CHEB/ -4.867e-02 -2.115e-02 1.256e-02 1.303e-02 / + +! Reaction index: Chemkin #1024; RMG #1018 +! Library reaction: restart +! Flux pairs: C6H8O(140), C6H8O(144); +C6H8O(140)(+M)<=>C6H8O(144)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.845e+00 3.141e+00 -5.124e-02 -4.819e-02 / + CHEB/ 2.445e+00 1.495e-01 1.953e-01 -8.353e-03 / + CHEB/ 1.701e-01 1.532e-01 -7.546e-02 2.858e-02 / + CHEB/ -3.307e-01 2.512e-01 -9.184e-02 -7.182e-03 / + CHEB/ -2.672e-01 1.538e-01 -1.007e-02 -2.160e-02 / + CHEB/ -6.406e-02 2.441e-02 1.947e-02 -3.551e-03 / + +! Reaction index: Chemkin #1025; RMG #1019 +! Library reaction: restart +! Flux pairs: C6H8O(144), C6H8O(142); +C6H8O(144)(+M)<=>C6H8O(142)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.169e+00 3.103e+00 -6.309e-02 -4.354e-02 / + CHEB/ 2.290e+00 1.594e-01 2.052e-01 -1.637e-02 / + CHEB/ 3.173e-01 1.421e-01 -5.159e-02 2.531e-02 / + CHEB/ -2.658e-01 2.332e-01 -9.080e-02 -1.107e-03 / + CHEB/ -3.051e-01 1.574e-01 -2.150e-02 -1.870e-02 / + CHEB/ -1.182e-01 3.777e-02 1.725e-02 -7.824e-03 / + +! Reaction index: Chemkin #1026; RMG #1020 +! Library reaction: restart +! Flux pairs: C6H8O(144), H(19); C6H8O(144), C6H7O(39); +C6H8O(144)(+M)<=>H(19)+C6H7O(39)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.432e+00 1.452e+00 -4.319e-02 -1.536e-02 / + CHEB/ 1.370e+01 4.565e-01 -5.673e-02 -9.468e-03 / + CHEB/ -1.780e-01 8.649e-02 3.185e-02 -2.228e-02 / + CHEB/ -2.626e-01 -5.012e-02 2.599e-02 1.453e-02 / + CHEB/ -1.919e-01 -3.301e-02 -2.027e-03 1.166e-02 / + CHEB/ -1.153e-01 3.547e-03 -4.741e-03 -2.463e-04 / + +! Reaction index: Chemkin #1027; RMG #1021 +! Library reaction: restart +! Flux pairs: C6H8O(144), H(19); C6H8O(144), C6H7O(36); +C6H8O(144)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.789e+01 1.609e+00 -2.239e-01 -8.403e-02 / + CHEB/ 1.899e+01 3.184e-01 1.647e-01 4.538e-02 / + CHEB/ -8.815e-01 1.519e-02 1.976e-02 1.638e-02 / + CHEB/ -4.788e-01 -3.200e-02 -1.837e-02 -6.157e-03 / + CHEB/ -2.866e-01 9.764e-03 4.428e-03 5.010e-04 / + CHEB/ -1.238e-01 8.009e-03 5.033e-03 2.223e-03 / + +! Reaction index: Chemkin #1028; RMG #1022 +! Library reaction: restart +! Flux pairs: C6H8O(137), R1_44(29); C6H8O(137), C5H5O(46); +C6H8O(137)(+M)<=>R1_44(29)+C5H5O(46)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.069e+01 1.542e+00 -2.070e-01 -4.254e-02 / + CHEB/ 3.413e+01 1.101e-01 3.851e-02 -1.934e-03 / + CHEB/ -1.611e-01 1.594e-01 5.467e-02 -1.362e-03 / + CHEB/ -8.584e-02 2.695e-02 1.180e-02 1.463e-03 / + CHEB/ -8.008e-02 1.126e-02 9.449e-03 3.026e-03 / + CHEB/ -5.841e-02 5.452e-03 5.022e-03 2.968e-03 / + +! Reaction index: Chemkin #1029; RMG #1023 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(145); +C8H10O(38)(+M)<=>C8H10O(145)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.271e+01 -4.944e-01 -4.226e-01 -5.805e-02 / + CHEB/ 2.795e+01 2.132e+00 -1.650e-01 -2.718e-03 / + CHEB/ -2.257e-01 5.053e-01 5.708e-02 -1.908e-02 / + CHEB/ -5.603e-01 2.059e-01 4.023e-02 5.126e-03 / + CHEB/ -1.312e-01 5.211e-02 2.972e-02 8.813e-03 / + CHEB/ -5.110e-02 -1.114e-02 1.626e-02 -1.979e-03 / + +! Reaction index: Chemkin #1030; RMG #1024 +! Library reaction: restart +! Flux pairs: C8H10O(145), C8H10O(106); +C8H10O(145)(+M)<=>C8H10O(106)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.750e+00 6.470e-01 -4.349e-01 -4.319e-02 / + CHEB/ 9.692e-02 1.235e+00 -9.357e-03 2.774e-02 / + CHEB/ -5.353e-01 3.092e-01 -1.488e-02 -1.163e-02 / + CHEB/ -3.654e-01 1.528e-01 2.682e-02 8.159e-03 / + CHEB/ -1.938e-01 1.100e-01 1.664e-02 6.610e-03 / + CHEB/ -1.219e-01 5.527e-02 4.789e-03 -2.409e-03 / + +! Reaction index: Chemkin #1031; RMG #1025 +! Library reaction: restart +! Flux pairs: C8H10O(145), C8H10O(110); +C8H10O(145)(+M)<=>C8H10O(110)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.637e+00 2.257e+00 -6.308e-02 9.390e-03 / + CHEB/ -8.147e-01 4.541e-01 -9.554e-02 9.863e-03 / + CHEB/ -4.408e-01 3.251e-01 -4.401e-02 -4.490e-03 / + CHEB/ -2.877e-01 1.990e-01 -5.721e-03 -1.039e-02 / + CHEB/ -1.832e-01 1.075e-01 1.033e-02 -8.050e-03 / + CHEB/ -1.098e-01 4.961e-02 1.263e-02 -3.571e-03 / + +! Reaction index: Chemkin #1032; RMG #1026 +! Library reaction: restart +! Flux pairs: C8H10O(145), C8H10O(111); +C8H10O(145)(+M)<=>C8H10O(111)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.921e+00 1.998e+00 -1.772e-01 -3.585e-02 / + CHEB/ -1.810e-01 4.735e-01 -2.059e-02 4.334e-02 / + CHEB/ -3.805e-01 2.385e-01 -5.176e-02 5.864e-03 / + CHEB/ -3.488e-01 1.819e-01 -3.521e-03 -1.638e-03 / + CHEB/ -2.080e-01 1.125e-01 1.114e-02 -2.034e-03 / + CHEB/ -1.035e-01 5.181e-02 6.390e-03 -3.426e-03 / + +! Reaction index: Chemkin #1033; RMG #1027 +! Library reaction: restart +! Flux pairs: C8H10O(145), C8H10O(143); +C8H10O(145)(+M)<=>C8H10O(143)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.382e+00 2.701e+00 -1.018e-01 1.434e-02 / + CHEB/ 4.843e-02 9.364e-01 -3.923e-02 -1.726e-02 / + CHEB/ -7.794e-01 3.038e-01 7.035e-02 -1.545e-02 / + CHEB/ -3.197e-01 -2.858e-02 5.164e-02 8.095e-03 / + CHEB/ -8.906e-02 -7.619e-02 1.224e-03 1.259e-02 / + CHEB/ -2.516e-02 -2.226e-02 -1.792e-02 3.167e-03 / + +! Reaction index: Chemkin #1034; RMG #1028 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(143); +C8H10O(38)(+M)<=>C8H10O(143)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.194e+01 -1.612e+00 -5.375e-01 -5.415e-02 / + CHEB/ 2.738e+01 2.591e+00 -6.594e-02 -1.662e-02 / + CHEB/ -6.154e-01 3.616e-01 9.209e-02 -5.272e-03 / + CHEB/ -3.884e-01 7.339e-02 -3.395e-03 1.576e-02 / + CHEB/ -2.162e-02 7.426e-02 2.832e-04 -2.181e-03 / + CHEB/ -5.458e-03 5.056e-02 2.115e-02 -5.426e-03 / + +! Reaction index: Chemkin #1035; RMG #1029 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(143); +C8H10O(106)(+M)<=>C8H10O(143)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.625e+01 -7.395e-01 -5.102e-01 -3.444e-02 / + CHEB/ 2.284e+01 1.782e+00 4.335e-03 -2.150e-02 / + CHEB/ -8.839e-01 4.246e-01 4.993e-02 -2.965e-02 / + CHEB/ -3.735e-01 7.055e-02 4.702e-02 1.425e-02 / + CHEB/ -8.596e-02 4.625e-02 1.919e-03 1.275e-02 / + CHEB/ -4.421e-02 5.620e-02 -8.563e-03 -2.023e-03 / + +! Reaction index: Chemkin #1036; RMG #1030 +! Library reaction: restart +! Flux pairs: C8H10O(111), C8H10O(143); +C8H10O(111)(+M)<=>C8H10O(143)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.462e+01 5.948e-01 -2.564e-01 -2.072e-02 / + CHEB/ 2.148e+01 1.160e+00 -6.681e-02 1.527e-02 / + CHEB/ -9.991e-01 4.099e-01 1.432e-02 -1.532e-02 / + CHEB/ -5.138e-01 9.087e-02 4.233e-02 9.209e-03 / + CHEB/ -1.887e-01 1.022e-02 7.659e-03 1.653e-02 / + CHEB/ -7.082e-02 1.935e-02 -1.455e-02 4.883e-03 / + +! Reaction index: Chemkin #1037; RMG #1031 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(146); +C8H10O(38)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.987e+01 9.083e-01 -1.968e-01 -5.237e-02 / + CHEB/ 2.235e+01 1.513e+00 -1.836e-01 -4.299e-02 / + CHEB/ 8.313e-01 5.776e-01 -2.440e-02 -7.831e-03 / + CHEB/ -3.408e-01 6.357e-02 7.766e-02 2.334e-02 / + CHEB/ -3.478e-01 -7.476e-03 3.878e-02 8.546e-03 / + CHEB/ -6.632e-02 5.095e-02 -8.615e-03 -7.118e-03 / + +! Reaction index: Chemkin #1038; RMG #1032 +! Library reaction: restart +! Flux pairs: C8H10O(106), C8H10O(146); +C8H10O(106)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.195e+01 1.983e+00 -2.158e-01 -6.183e-02 / + CHEB/ 1.572e+01 7.275e-01 1.637e-02 4.774e-03 / + CHEB/ -3.417e-01 2.817e-01 -3.595e-02 -1.030e-02 / + CHEB/ -1.989e-01 1.749e-01 1.317e-02 -1.248e-02 / + CHEB/ -1.127e-01 8.602e-02 3.183e-02 -2.864e-04 / + CHEB/ -7.638e-02 2.271e-02 1.684e-02 4.201e-03 / + +! Reaction index: Chemkin #1039; RMG #1033 +! Library reaction: restart +! Flux pairs: C8H10O(107), C8H10O(146); +C8H10O(107)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.043e+01 3.030e+00 8.307e-02 -5.648e-02 / + CHEB/ 1.393e+01 2.492e-01 -4.684e-02 8.501e-02 / + CHEB/ -4.954e-01 3.188e-01 -9.072e-02 -1.344e-02 / + CHEB/ -3.699e-01 2.059e-01 3.216e-03 -1.874e-02 / + CHEB/ -2.042e-01 5.704e-02 2.347e-02 1.011e-03 / + CHEB/ -8.435e-02 -2.064e-03 6.985e-03 3.689e-03 / + +! Reaction index: Chemkin #1040; RMG #1034 +! Library reaction: restart +! Flux pairs: C8H10O(110), C8H10O(146); +C8H10O(110)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.371e+01 1.655e+00 -2.204e-01 -5.292e-02 / + CHEB/ 1.650e+01 3.625e-01 5.638e-02 2.970e-02 / + CHEB/ -1.082e-02 9.197e-02 -5.457e-02 2.333e-02 / + CHEB/ -5.934e-02 1.574e-01 -3.785e-02 3.557e-03 / + CHEB/ -6.248e-02 1.408e-01 -9.431e-03 -3.395e-04 / + CHEB/ -5.709e-02 7.372e-02 -3.753e-03 -3.187e-03 / + +! Reaction index: Chemkin #1041; RMG #1035 +! Library reaction: restart +! Flux pairs: C8H10O(111), C8H10O(146); +C8H10O(111)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.119e+01 3.575e+00 -1.303e-01 -7.691e-02 / + CHEB/ 1.435e+01 1.019e-01 1.489e-01 8.309e-03 / + CHEB/ -3.304e-01 -3.122e-03 -3.006e-03 2.575e-02 / + CHEB/ -2.662e-01 8.435e-02 -1.068e-02 2.059e-02 / + CHEB/ -1.935e-01 7.207e-02 8.219e-04 1.131e-02 / + CHEB/ -9.820e-02 2.608e-02 2.983e-04 2.101e-03 / + +! Reaction index: Chemkin #1042; RMG #1036 +! Library reaction: restart +! Flux pairs: C8H10O(143), C8H10O(146); +C8H10O(143)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.492e+01 4.974e-01 -2.460e-01 8.217e-03 / + CHEB/ 2.646e+01 1.165e+00 -1.341e-01 5.122e-02 / + CHEB/ -4.671e-01 5.231e-01 -2.077e-02 -2.820e-02 / + CHEB/ -3.389e-01 1.990e-01 5.829e-02 -1.918e-02 / + CHEB/ -1.361e-01 5.844e-02 3.673e-02 1.354e-03 / + CHEB/ -6.816e-02 2.145e-02 7.621e-04 5.415e-03 / + +! Reaction index: Chemkin #1043; RMG #1037 +! Library reaction: restart +! Flux pairs: C8H10O(107), C8H10O(111); +C8H10O(107)(+M)<=>C8H10O(111)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.547e+00 2.512e+00 -3.488e-02 -1.411e-01 / + CHEB/ 1.394e+01 1.738e-01 1.323e-01 8.168e-02 / + CHEB/ -4.811e-01 1.728e-01 -6.823e-02 5.835e-03 / + CHEB/ -4.737e-01 1.967e-01 9.025e-03 -2.828e-03 / + CHEB/ -3.196e-01 8.072e-02 3.280e-02 9.966e-03 / + CHEB/ -1.427e-01 6.551e-03 9.721e-03 6.394e-03 / + +! Reaction index: Chemkin #1044; RMG #1038 +! Library reaction: restart +! Flux pairs: C8H10O(145), C8H10O(107); +C8H10O(145)(+M)<=>C8H10O(107)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.909e+00 1.387e+00 -1.559e-01 -1.392e-02 / + CHEB/ 2.415e-01 9.473e-01 -8.878e-02 5.496e-02 / + CHEB/ -4.001e-01 3.856e-01 -2.959e-02 -3.553e-02 / + CHEB/ -3.957e-01 2.004e-01 3.157e-02 -1.883e-03 / + CHEB/ -2.171e-01 9.980e-02 1.270e-02 6.818e-03 / + CHEB/ -1.036e-01 4.269e-02 -7.134e-04 -2.810e-03 / + +! Reaction index: Chemkin #1045; RMG #1039 +! Library reaction: restart +! Flux pairs: C8H10O(107), C8H10O(143); +C8H10O(107)(+M)<=>C8H10O(143)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.501e+01 6.883e-02 -2.546e-01 1.326e-02 / + CHEB/ 2.124e+01 1.511e+00 -7.424e-02 1.716e-02 / + CHEB/ -9.814e-01 4.962e-01 3.159e-02 -3.759e-02 / + CHEB/ -5.093e-01 1.058e-01 4.779e-02 1.242e-02 / + CHEB/ -1.645e-01 1.932e-02 -6.837e-03 1.724e-02 / + CHEB/ -5.527e-02 2.952e-02 -2.102e-02 -7.631e-06 / + +! Reaction index: Chemkin #1046; RMG #1040 +! Library reaction: restart +! Flux pairs: C8H10O(145), C8H10O(146); +C8H10O(145)(+M)<=>C8H10O(146)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.338e-01 2.140e+00 -1.628e-01 -2.524e-02 / + CHEB/ 6.925e-01 7.293e-01 -3.338e-02 4.519e-02 / + CHEB/ -1.859e-01 3.633e-01 -3.331e-02 -1.716e-02 / + CHEB/ -2.368e-01 2.090e-01 2.721e-02 -1.674e-02 / + CHEB/ -1.170e-01 1.008e-01 2.906e-02 -4.174e-03 / + CHEB/ -6.880e-02 3.431e-02 1.296e-02 -4.246e-04 / + +! Reaction index: Chemkin #1047; RMG #1041 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(39); hydroperoxyl(17), H2O2(54); +! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H8O(137)<=>H2O2(54)+C6H7O(39) 2.743820e-03 4.452 7.588 + +! Reaction index: Chemkin #1048; RMG #1042 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(36), C6H8O(137); H2O2(54), hydroperoxyl(17); +! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C6H7O(36)<=>hydroperoxyl(17)+C6H8O(137) 1.773900e+00 3.328 1.143 + +! Reaction index: Chemkin #1049; RMG #1043 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(39), C6H8O(137); P1_44(83), R1_44(29); +! From training reaction 830 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(83)+C6H7O(39)<=>R1_44(29)+C6H8O(137) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1050; RMG #1044 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(36); R1_44(29), P1_44(83); +! From training reaction 114 used for C/H3/Cs;C_methyl +! Exact match found for rate rule [C/H3/Cs;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +R1_44(29)+C6H8O(137)<=>P1_44(83)+C6H7O(36) 6.000000e+12 0.000 12.620 + +! Reaction index: Chemkin #1051; RMG #1045 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(137); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C6H7O(39)<=>C3H6(33)+C6H8O(137) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1052; RMG #1046 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C6H7O(36)<=>C3H6(33)+C6H8O(137) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1053; RMG #1047 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(137); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C6H7O(39)<=>C3H6(33)+C6H8O(137) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1054; RMG #1048 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C6H7O(36)<=>C3H6(33)+C6H8O(137) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1055; RMG #1049 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+C6H7O(36)<=>C6H6O(65)+C6H8O(137) 2.105300e+14 -0.550 0.000 +DUPLICATE + +! Reaction index: Chemkin #1056; RMG #1050 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C6H7O(36)<=>C6H6O(65)+C6H8O(137) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #1057; RMG #1051 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(137); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C6H7O(39)<=>C6H6O(65)+C6H8O(137) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #1058; RMG #1052 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C6H7O(36)<=>C6H6O(65)+C6H8O(137) 1.500000e+11 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1059; RMG #1053 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(147), H(19); H2O(147), OH(18); +H2O(147)+M<=>H(19)+OH(18)+M 6.060e+27 -3.312 120.770 +N2/2.00/ H2O(147)/0.00/ CO2(135)/3.80/ CO(71)/1.90/ H2(63)/3.00/ O2(16)/0.00/ + +! Reaction index: Chemkin #1060; RMG #1054 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(147), H2O(147); H2O(147), H(19); H2O(147), OH(18); +H2O(147)+H2O(147)<=>H(19)+OH(18)+H2O(147) 1.000000e+26 -2.440 120.160 + +! Reaction index: Chemkin #1061; RMG #1055 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), O2(16); H(19), H2O(147); OH(18), H2O(147); +O2(16)+H(19)+OH(18)<=>O2(16)+H2O(147) 2.560000e+22 -1.835 0.800 + +! Reaction index: Chemkin #1062; RMG #1056 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), O2(16); OH(18), H2O(147); +OH(18)+hydroperoxyl(17)<=>O2(16)+H2O(147) 2.140000e+06 1.650 2.180 + +! Reaction index: Chemkin #1063; RMG #1057 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(147), hydroperoxyl(17); OH(18), H2(63); +OH(18)+H2O(147)<=>hydroperoxyl(17)+H2(63) 7.900000e+09 0.430 71.700 + +! Reaction index: Chemkin #1064; RMG #1058 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(54), H2O(147); H(19), OH(18); +H(19)+H2O2(54)<=>OH(18)+H2O(147) 2.030000e+07 2.020 2.620 + +! Reaction index: Chemkin #1065; RMG #1059 +! Library reaction: primaryH2O2 +OH(18)+H2O2(54)<=>hydroperoxyl(17)+H2O(147) 1.740000e+12 0.000 0.318 +DUPLICATE +! Reaction index: Chemkin #1066; RMG #1059 +! Library reaction: primaryH2O2 +OH(18)+H2O2(54)<=>hydroperoxyl(17)+H2O(147) 7.590000e+13 0.000 7.269 +DUPLICATE + + +! Reaction index: Chemkin #1067; RMG #1060 +! Library reaction: primaryH2O2 +! Flux pairs: OH(18), H2O(147); H2(63), H(19); +OH(18)+H2(63)<=>H(19)+H2O(147) 2.140000e+08 1.520 3.450 + +! Reaction index: Chemkin #1068; RMG #1061 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_0(2); OH(18), H2O(147); +OH(18)+2BF(1)<=>H2O(147)+2BF_radical_0(2) 2.917730e+00 3.450 2.293 + +! Reaction index: Chemkin #1069; RMG #1062 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(10); OH(18), H2O(147); +OH(18)+2BF(1)<=>H2O(147)+C8H11O(10) 1.264830e+01 3.646 4.612 + +! Reaction index: Chemkin #1070; RMG #1063 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(12); OH(18), H2O(147); +OH(18)+2BF(1)<=>H2O(147)+C8H11O(12) 3.943120e+00 3.756 4.509 + +! Reaction index: Chemkin #1071; RMG #1064 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), C8H11O(14); OH(18), H2O(147); +OH(18)+2BF(1)<=>H2O(147)+C8H11O(14) 1.440600e+01 3.778 5.859 + +! Reaction index: Chemkin #1072; RMG #1065 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO(71); OH(18), H2O(147); +OH(18)+CHO(108)<=>H2O(147)+CO(71) 3.011000e+13 0.000 0.000 + +! Reaction index: Chemkin #1073; RMG #1066 +! Library reaction: CurranPentane +! Flux pairs: CH2O(115), CHO(108); OH(18), H2O(147); +OH(18)+CH2O(115)<=>H2O(147)+CHO(108) 7.820000e+07 1.630 -1.055 + +! Reaction index: Chemkin #1074; RMG #1067 +! Library reaction: CurranPentane +! Flux pairs: P1_44(83), R1_44(29); OH(18), H2O(147); +OH(18)+P1_44(83)<=>H2O(147)+R1_44(29) 5.830000e+04 2.600 2.190 + +! Reaction index: Chemkin #1075; RMG #1068 +! Library reaction: CurranPentane +! Flux pairs: IC3H7(43), C3H6(33); OH(18), H2O(147); +OH(18)+IC3H7(43)<=>H2O(147)+C3H6(33) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #1076; RMG #1069 +! Library reaction: NOx2018 +! Flux pairs: CH2O(115), CO(71); OH(18), H(19); OH(18), H2O(147); +OH(18)+CH2O(115)<=>H(19)+H2O(147)+CO(71) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 7.000e+10 0.911 8.646 / + PLOG/ 1.000000 7.200e+10 0.892 9.310 / + PLOG/ 10.000000 8.400e+10 0.879 9.843 / + +! Reaction index: Chemkin #1077; RMG #1070 +! Library reaction: NOx2018 +! Flux pairs: C2H5(35), C2H4(30); OH(18), H2O(147); +OH(18)+C2H5(35)<=>H2O(147)+C2H4(30) 1.000e+00 0.000 0.000 + PLOG/ 0.001000 1.300e+19 -1.960 0.273 / + PLOG/ 0.010000 1.200e+19 -1.953 0.239 / + PLOG/ 0.100000 4.100e+19 -2.101 0.625 / + PLOG/ 1.000000 7.900e+22 -2.989 3.863 / + PLOG/ 10.000000 2.800e+24 -3.329 7.749 / + PLOG/ 100.000000 4.700e+18 -1.581 7.999 / + +! Reaction index: Chemkin #1078; RMG #1071 +! Library reaction: JetSurF2.0 +! Flux pairs: H2O(147), H2O(147); H(19), H2(63); H(19), H2(63); +H(19)+H(19)+H2O(147)<=>H2(63)+H2O(147) 5.624000e+19 -1.250 0.000 + +! Reaction index: Chemkin #1079; RMG #1072 +! Library reaction: JetSurF2.0 +! Flux pairs: CHO(108), CO(71); H2O(147), H(19); H2O(147), H2O(147); +H2O(147)+CHO(108)<=>H(19)+H2O(147)+CO(71) 2.244000e+18 -1.000 17.000 + +! Reaction index: Chemkin #1080; RMG #1073 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(24), C3H6(33); OH(18), H2O(147); +OH(18)+NC3H7(24)<=>H2O(147)+C3H6(33) 2.400000e+13 0.000 0.000 + +! Reaction index: Chemkin #1081; RMG #1074 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_2(6); OH(18), H2O(147); +! From training reaction 3104 used for C/H2/NonDeC;O_pri_rad +! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH(18)+2BF(1)<=>H2O(147)+2BF_radical_2(6) 1.400120e+07 1.600 0.471 + +! Reaction index: Chemkin #1082; RMG #1075 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_1(4); OH(18), H2O(147); +! From training reaction 3104 used for C/H2/NonDeC;O_pri_rad +! Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH(18)+2BF(1)<=>H2O(147)+2BF_radical_1(4) 1.400120e+07 1.600 0.471 + +! Reaction index: Chemkin #1083; RMG #1076 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); OH(18), H2O(147); +! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH(18)+2BF(1)<=>H2O(147)+2BF_radical_3(8) 6.700000e+01 3.475 -2.800 + +! Reaction index: Chemkin #1084; RMG #1077 +! Library reaction: restart +! Flux pairs: C8H12O2(56), H2O(147); C8H12O2(56), C8H10O(38); +C8H12O2(56)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.949e+01 -7.036e-01 -4.269e-01 -1.688e-02 / + CHEB/ 2.339e+01 1.469e+00 2.556e-02 -5.027e-02 / + CHEB/ -4.535e-01 3.745e-01 8.072e-02 -1.699e-02 / + CHEB/ -3.737e-01 8.841e-02 4.590e-02 1.536e-02 / + CHEB/ -2.275e-01 5.853e-02 6.889e-03 9.723e-03 / + CHEB/ -1.211e-01 4.169e-02 3.233e-03 -1.779e-03 / + +! Reaction index: Chemkin #1085; RMG #1078 +! Library reaction: restart +! Flux pairs: C8H12O2(60), H2O(147); C8H12O2(60), C8H10O(38); +C8H12O2(60)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.847e+01 -4.690e-01 -2.959e-01 3.488e-02 / + CHEB/ 2.252e+01 1.318e+00 -6.050e-02 -7.696e-02 / + CHEB/ -4.863e-01 3.995e-01 9.020e-02 -1.966e-02 / + CHEB/ -4.383e-01 7.724e-02 4.218e-02 1.512e-02 / + CHEB/ -2.369e-01 4.187e-02 -2.149e-03 6.872e-03 / + CHEB/ -1.081e-01 3.976e-02 1.989e-03 -2.785e-03 / + +! Reaction index: Chemkin #1086; RMG #1079 +! Library reaction: restart +! Flux pairs: C8H12O2(70), H2O(147); C8H12O2(70), C8H10O(38); +C8H12O2(70)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.035e+01 -3.457e-01 -2.993e-01 3.222e-02 / + CHEB/ 1.420e+01 1.426e+00 -3.804e-02 -7.934e-02 / + CHEB/ -1.529e-01 3.817e-01 1.105e-01 -1.445e-02 / + CHEB/ -3.778e-01 4.669e-02 4.217e-02 1.929e-02 / + CHEB/ -2.396e-01 3.332e-02 -6.970e-03 6.231e-03 / + CHEB/ -1.154e-01 3.632e-02 3.191e-03 -4.602e-03 / + +! Reaction index: Chemkin #1087; RMG #1080 +! Library reaction: restart +! Flux pairs: C8H12O2(75), H2O(147); C8H12O2(75), C8H10O(38); +C8H12O2(75)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.121e+01 -3.621e-01 -2.986e-01 3.259e-02 / + CHEB/ 1.499e+01 1.414e+00 -4.123e-02 -7.902e-02 / + CHEB/ -1.077e-01 3.858e-01 1.078e-01 -1.522e-02 / + CHEB/ -3.214e-01 5.091e-02 4.243e-02 1.875e-02 / + CHEB/ -2.482e-01 3.403e-02 -6.295e-03 6.393e-03 / + CHEB/ -1.350e-01 3.665e-02 2.885e-03 -4.344e-03 / + +! Reaction index: Chemkin #1088; RMG #1081 +! Library reaction: restart +! Flux pairs: C8H12O2(62), H2O(147); C8H12O2(62), C8H10O(38); +C8H12O2(62)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.616e+00 -2.612e-01 -3.036e-01 3.030e-02 / + CHEB/ 1.042e+01 1.481e+00 -2.044e-02 -8.107e-02 / + CHEB/ -2.439e-01 3.541e-01 1.239e-01 -1.024e-02 / + CHEB/ -2.812e-01 2.486e-02 3.934e-02 2.209e-02 / + CHEB/ -1.693e-01 3.070e-02 -1.033e-02 5.171e-03 / + CHEB/ -1.056e-01 3.585e-02 5.419e-03 -6.056e-03 / + +! Reaction index: Chemkin #1089; RMG #1082 +! Library reaction: restart +! Flux pairs: C8H12O2(84), H2O(147); C8H12O2(84), C8H10O(38); +C8H12O2(84)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.754e+01 9.136e-01 -1.883e-01 -2.343e-03 / + CHEB/ 2.226e+01 7.788e-01 1.166e-02 -5.442e-02 / + CHEB/ -3.261e-01 1.790e-01 5.752e-02 4.660e-03 / + CHEB/ -1.372e-01 -3.267e-02 3.106e-02 1.689e-02 / + CHEB/ -9.805e-02 -1.825e-02 3.746e-03 7.813e-03 / + CHEB/ -9.937e-02 2.261e-02 -1.152e-03 -3.286e-04 / + +! Reaction index: Chemkin #1090; RMG #1083 +! Library reaction: restart +! Flux pairs: C8H12O2(56), H2O(147); C8H12O2(56), C8H10O(121); +C8H12O2(56)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.690e+01 -9.361e-01 -7.003e-01 -3.432e-03 / + CHEB/ 2.685e+01 1.815e+00 3.024e-01 -9.916e-02 / + CHEB/ -1.082e+00 1.787e-01 1.229e-01 2.458e-02 / + CHEB/ -5.932e-01 2.561e-02 -2.167e-02 2.035e-02 / + CHEB/ -2.535e-01 1.024e-01 -1.243e-02 -5.820e-03 / + CHEB/ -1.014e-01 7.031e-02 2.065e-02 -5.377e-03 / + +! Reaction index: Chemkin #1091; RMG #1084 +! Library reaction: restart +! Flux pairs: C8H12O2(60), H2O(147); C8H12O2(60), C8H10O(121); +C8H12O2(60)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.589e+01 -7.595e-01 -5.977e-01 4.077e-02 / + CHEB/ 2.600e+01 1.730e+00 2.488e-01 -1.202e-01 / + CHEB/ -1.124e+00 2.038e-01 1.350e-01 2.761e-02 / + CHEB/ -6.593e-01 1.155e-02 -2.930e-02 1.822e-02 / + CHEB/ -2.616e-01 8.476e-02 -2.252e-02 -1.021e-02 / + CHEB/ -8.834e-02 6.658e-02 1.910e-02 -6.370e-03 / + +! Reaction index: Chemkin #1092; RMG #1085 +! Library reaction: restart +! Flux pairs: C8H12O2(70), H2O(147); C8H12O2(70), C8H10O(121); +C8H12O2(70)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.743e+01 -6.279e-01 -5.833e-01 3.529e-02 / + CHEB/ 1.730e+01 1.818e+00 2.725e-01 -1.157e-01 / + CHEB/ -8.576e-01 1.907e-01 1.310e-01 3.265e-02 / + CHEB/ -5.700e-01 5.380e-04 -3.371e-02 1.630e-02 / + CHEB/ -2.367e-01 8.095e-02 -1.742e-02 -1.152e-02 / + CHEB/ -8.824e-02 5.765e-02 2.389e-02 -5.261e-03 / + +! Reaction index: Chemkin #1093; RMG #1086 +! Library reaction: restart +! Flux pairs: C8H12O2(75), H2O(147); C8H12O2(75), C8H10O(121); +C8H12O2(75)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.834e+01 -6.453e-01 -5.852e-01 3.608e-02 / + CHEB/ 1.815e+01 1.808e+00 2.695e-01 -1.163e-01 / + CHEB/ -8.057e-01 1.937e-01 1.316e-01 3.197e-02 / + CHEB/ -5.188e-01 2.240e-03 -3.322e-02 1.658e-02 / + CHEB/ -2.489e-01 8.143e-02 -1.823e-02 -1.136e-02 / + CHEB/ -1.084e-01 5.883e-02 2.326e-02 -5.425e-03 / + +! Reaction index: Chemkin #1094; RMG #1087 +! Library reaction: restart +! Flux pairs: C8H12O2(62), H2O(147); C8H12O2(62), C8H10O(121); +C8H12O2(62)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.346e+01 -5.392e-01 -5.743e-01 3.098e-02 / + CHEB/ 1.325e+01 1.861e+00 2.876e-01 -1.121e-01 / + CHEB/ -9.661e-01 1.709e-01 1.270e-01 3.594e-02 / + CHEB/ -4.447e-01 -9.612e-03 -3.592e-02 1.483e-02 / + CHEB/ -1.544e-01 7.736e-02 -1.294e-02 -1.206e-02 / + CHEB/ -7.460e-02 5.306e-02 2.701e-02 -4.488e-03 / + +! Reaction index: Chemkin #1095; RMG #1088 +! Library reaction: restart +! Flux pairs: C8H12O2(84), H2O(147); C8H12O2(84), C8H10O(121); +C8H12O2(84)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.525e+01 4.623e-01 -4.254e-01 -7.408e-03 / + CHEB/ 2.602e+01 1.340e+00 2.417e-01 -8.266e-02 / + CHEB/ -9.341e-01 7.585e-02 1.042e-01 3.925e-02 / + CHEB/ -3.809e-01 -1.126e-01 -2.153e-02 2.387e-02 / + CHEB/ -1.472e-01 3.746e-04 -1.747e-02 -4.327e-03 / + CHEB/ -9.477e-02 4.827e-02 1.171e-02 -5.468e-03 / + +! Reaction index: Chemkin #1096; RMG #1089 +! Library reaction: restart +! Flux pairs: C8H12O2(85), H2O(147); C8H12O2(85), C8H10O(121); +C8H12O2(85)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.285e+01 7.179e-01 -2.068e-01 2.453e-02 / + CHEB/ 2.672e+01 6.506e-01 -5.323e-02 -4.701e-02 / + CHEB/ -2.478e-01 1.897e-01 4.839e-02 -1.955e-02 / + CHEB/ -1.358e-01 3.848e-02 3.883e-02 5.187e-03 / + CHEB/ -1.036e-01 3.542e-02 1.387e-02 5.711e-03 / + CHEB/ -9.283e-02 4.080e-02 6.553e-03 -1.287e-03 / + +! Reaction index: Chemkin #1097; RMG #1090 +! Library reaction: restart +! Flux pairs: C8H12O2(85), H2O(147); C8H12O2(85), C8H10O(38); +C8H12O2(85)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.853e+01 -5.236e-01 -3.577e-01 2.580e-02 / + CHEB/ 2.285e+01 1.342e+00 -7.229e-02 -7.743e-02 / + CHEB/ -3.356e-01 3.151e-01 7.437e-02 -1.142e-02 / + CHEB/ -2.827e-01 -2.350e-02 4.087e-02 1.736e-02 / + CHEB/ -1.553e-01 -5.727e-04 -1.319e-03 8.615e-03 / + CHEB/ -9.551e-02 5.184e-02 -4.247e-03 -3.230e-03 / + +! Reaction index: Chemkin #1098; RMG #1091 +! Library reaction: restart +! Flux pairs: C8H12O2(102), H2O(147); C8H12O2(102), C8H10O(38); +C8H12O2(102)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.149e+01 -1.937e+00 -3.891e-01 3.594e-02 / + CHEB/ 2.448e+01 2.018e+00 -1.517e-01 -7.829e-02 / + CHEB/ -1.659e-01 6.474e-01 7.300e-02 -2.082e-02 / + CHEB/ -3.224e-01 1.046e-01 4.826e-02 8.041e-03 / + CHEB/ -1.671e-01 9.851e-03 1.235e-02 -9.635e-04 / + CHEB/ -9.245e-02 8.942e-03 1.349e-02 -3.092e-03 / + +! Reaction index: Chemkin #1099; RMG #1092 +! Library reaction: restart +! Flux pairs: C8H12O2(102), H2O(147); C8H12O2(102), C8H10O(121); +C8H12O2(102)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.833e+01 -2.190e+00 -6.712e-01 4.451e-02 / + CHEB/ 2.732e+01 2.382e+00 1.484e-01 -1.091e-01 / + CHEB/ -8.622e-01 4.178e-01 8.664e-02 1.791e-02 / + CHEB/ -4.556e-01 4.538e-02 -1.403e-02 -3.979e-04 / + CHEB/ -1.423e-01 5.635e-02 9.370e-03 -1.457e-02 / + CHEB/ -7.338e-02 3.559e-02 2.760e-02 2.191e-04 / + +! Reaction index: Chemkin #1100; RMG #1093 +! Library reaction: restart +! Flux pairs: C8H12O2(104), H2O(147); C8H12O2(104), C8H10O(38); +C8H12O2(104)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.414e+01 -2.195e+00 -3.216e-01 3.263e-02 / + CHEB/ 2.341e+01 1.585e+00 -4.924e-02 -7.626e-02 / + CHEB/ 4.062e-02 4.284e-01 9.990e-02 -5.487e-03 / + CHEB/ -2.547e-01 8.367e-02 2.001e-02 2.454e-02 / + CHEB/ -1.917e-01 7.252e-02 -2.208e-02 5.448e-03 / + CHEB/ -1.251e-01 5.770e-02 6.145e-04 -6.284e-03 / + +! Reaction index: Chemkin #1101; RMG #1094 +! Library reaction: restart +! Flux pairs: C8H12O2(104), H2O(147); C8H12O2(104), C8H10O(121); +C8H12O2(104)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.094e+01 -2.480e+00 -5.880e-01 3.287e-02 / + CHEB/ 2.620e+01 1.948e+00 2.616e-01 -1.064e-01 / + CHEB/ -6.764e-01 2.336e-01 1.030e-01 4.048e-02 / + CHEB/ -4.011e-01 4.124e-02 -5.249e-02 1.661e-02 / + CHEB/ -1.641e-01 1.128e-01 -2.192e-02 -1.155e-02 / + CHEB/ -9.491e-02 7.083e-02 2.233e-02 -4.200e-03 / + +! Reaction index: Chemkin #1102; RMG #1095 +! Library reaction: restart +! Flux pairs: C8H12O2(114), H2O(147); C8H12O2(114), C8H10O(38); +C8H12O2(114)(+M)<=>H2O(147)+C8H10O(38)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.055e+01 -4.106e-01 -3.342e-01 1.538e-02 / + CHEB/ 1.427e+01 1.448e+00 -1.465e-02 -6.540e-02 / + CHEB/ -1.626e-01 3.696e-01 1.033e-01 -1.692e-02 / + CHEB/ -3.681e-01 5.560e-02 4.557e-02 2.054e-02 / + CHEB/ -2.441e-01 4.007e-02 -4.633e-03 7.164e-03 / + CHEB/ -1.209e-01 3.802e-02 2.674e-03 -4.801e-03 / + +! Reaction index: Chemkin #1103; RMG #1096 +! Library reaction: restart +! Flux pairs: C8H12O2(114), H2O(147); C8H12O2(114), C8H10O(121); +C8H12O2(114)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.764e+01 -6.681e-01 -6.016e-01 2.747e-02 / + CHEB/ 1.738e+01 1.808e+00 2.729e-01 -1.133e-01 / + CHEB/ -8.551e-01 1.867e-01 1.293e-01 3.154e-02 / + CHEB/ -5.601e-01 8.029e-03 -2.954e-02 1.839e-02 / + CHEB/ -2.430e-01 8.683e-02 -1.532e-02 -1.020e-02 / + CHEB/ -9.439e-02 6.015e-02 2.366e-02 -5.386e-03 / + +! Reaction index: Chemkin #1104; RMG #1097 +! Library reaction: restart +! Flux pairs: 2BF(1), 2BF_radical_3(8); OH(18), H2O(147); +OH(18)+2BF(1)(+M)<=>H2O(147)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.084e+00 -5.469e-01 -2.087e-01 -2.334e-02 / + CHEB/ 7.883e+00 5.037e-01 1.540e-01 -1.114e-02 / + CHEB/ 2.061e-01 2.762e-02 3.811e-02 2.113e-02 / + CHEB/ 6.764e-02 -2.761e-03 4.493e-03 6.234e-03 / + CHEB/ 3.460e-02 1.847e-02 6.244e-03 7.259e-04 / + CHEB/ 5.961e-03 1.505e-04 2.133e-03 1.606e-03 / + +! Reaction index: Chemkin #1105; RMG #1098 +! Library reaction: restart +! Flux pairs: C8H13O2(116), H2O(147); C8H13O2(116), 2BF_radical_3(8); +C8H13O2(116)(+M)<=>H2O(147)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.132e+01 1.477e+00 -2.197e-01 -3.592e-02 / + CHEB/ 1.738e+01 2.492e-01 1.054e-01 1.127e-02 / + CHEB/ -4.177e-01 1.780e-01 5.528e-02 -1.571e-03 / + CHEB/ -2.028e-01 5.427e-02 2.123e-02 4.742e-03 / + CHEB/ -1.208e-01 2.562e-02 1.264e-02 3.402e-03 / + CHEB/ -5.097e-02 -1.200e-03 3.673e-03 2.853e-03 / + +! Reaction index: Chemkin #1106; RMG #1099 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +OH(18)+PB8(20)<=>H2O(147)+2BF(1) 1.707650e+13 0.000 0.000 + +! Reaction index: Chemkin #1107; RMG #1100 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+PB9(21)<=>H2O(147)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1108; RMG #1101 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+PB10(22)<=>H2O(147)+2BF(1) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1109; RMG #1102 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+2BF_radical_3(8)<=>H2O(147)+C8H10O(38) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1110; RMG #1103 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+2BF_radical_2(6)<=>H2O(147)+C8H10O(38) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1111; RMG #1104 +! Library reaction: restart +! Flux pairs: H2O(147), C8H12O2(79); C8H10O(38), C8H12O2(79); +H2O(147)+C8H10O(38)(+M)<=>C8H12O2(79)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.401e+01 -3.616e-01 -4.254e-01 -1.940e-02 / + CHEB/ 2.305e+01 1.674e+00 8.606e-02 -5.405e-02 / + CHEB/ 1.901e-01 2.632e-01 1.209e-01 -5.476e-03 / + CHEB/ -1.811e-01 1.388e-02 3.360e-02 2.363e-02 / + CHEB/ -1.391e-01 5.090e-02 -5.366e-03 5.831e-03 / + CHEB/ -1.027e-01 3.459e-02 1.090e-02 -6.073e-03 / + +! Reaction index: Chemkin #1112; RMG #1105 +! Library reaction: restart +! Flux pairs: H2O(147), C8H12O2(99); C8H10O(38), C8H12O2(99); +H2O(147)+C8H10O(38)(+M)<=>C8H12O2(99)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.286e+01 1.111e+00 -1.764e-01 -4.400e-03 / + CHEB/ 2.357e+01 8.571e-01 7.561e-02 -4.315e-02 / + CHEB/ 4.356e-01 7.169e-02 8.062e-02 2.003e-02 / + CHEB/ -1.525e-01 -8.728e-02 5.700e-03 2.070e-02 / + CHEB/ -1.355e-01 -1.296e-02 -1.575e-02 1.581e-03 / + CHEB/ -7.246e-02 2.592e-02 2.261e-03 -5.453e-03 / + +! Reaction index: Chemkin #1113; RMG #1106 +! Library reaction: restart +! Flux pairs: H2O(147), C8H12O2(100); C8H10O(38), C8H12O2(100); +H2O(147)+C8H10O(38)(+M)<=>C8H12O2(100)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.570e+01 -1.932e-01 -4.357e-01 -2.020e-02 / + CHEB/ 2.461e+01 1.665e+00 1.253e-01 -5.794e-02 / + CHEB/ 2.663e-01 1.957e-01 1.306e-01 3.470e-03 / + CHEB/ -2.463e-01 5.358e-03 2.084e-02 2.633e-02 / + CHEB/ -1.785e-01 5.446e-02 -5.265e-03 1.616e-03 / + CHEB/ -1.120e-01 2.775e-02 1.730e-02 -6.758e-03 / + +! Reaction index: Chemkin #1114; RMG #1107 +! Library reaction: restart +! Flux pairs: C8H10O(38), 2BF_radical_3(8); H2O(147), OH(18); +H2O(147)+C8H10O(38)(+M)<=>OH(18)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.610e+01 -1.833e+00 -3.680e-01 2.023e-02 / + CHEB/ 2.624e+01 1.419e+00 1.120e-01 -9.077e-02 / + CHEB/ 1.774e-01 1.794e-01 1.398e-01 2.098e-02 / + CHEB/ -2.474e-01 6.194e-03 4.640e-03 2.483e-02 / + CHEB/ -1.744e-01 4.315e-02 -6.438e-03 -7.131e-03 / + CHEB/ -1.047e-01 2.100e-02 2.021e-02 -5.874e-03 / + +! Reaction index: Chemkin #1115; RMG #1108 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H11O(14); H2O(147), OH(18); +H2O(147)+C8H10O(38)(+M)<=>OH(18)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.916e+01 -6.249e-01 -3.187e-01 -9.316e-02 / + CHEB/ 3.612e+01 3.293e-01 1.533e-01 2.931e-02 / + CHEB/ -5.842e-01 1.195e-01 7.045e-02 2.768e-02 / + CHEB/ -3.441e-01 7.258e-02 2.742e-02 3.572e-03 / + CHEB/ -1.649e-01 2.508e-02 9.365e-03 1.080e-03 / + CHEB/ -1.036e-01 1.178e-02 1.014e-02 5.281e-03 / + +! Reaction index: Chemkin #1116; RMG #1109 +! Library reaction: restart +! Flux pairs: C8H10O(38), C8H10O(121); H2O(147), H2O(147); +H2O(147)+C8H10O(38)(+M)<=>H2O(147)+C8H10O(121)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.229e+01 -1.163e+00 -3.551e-01 -2.000e-02 / + CHEB/ 2.724e+01 1.321e+00 3.234e-01 -3.813e-02 / + CHEB/ -1.372e-02 -1.101e-01 5.344e-02 5.202e-02 / + CHEB/ -2.019e-01 -1.268e-01 -5.239e-02 4.067e-03 / + CHEB/ -1.030e-01 2.357e-02 -4.986e-03 -9.452e-03 / + CHEB/ -5.666e-02 3.618e-02 1.889e-02 9.139e-04 / + +! Reaction index: Chemkin #1117; RMG #1110 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_3(8)<=>C6H8O(137)+C8H10O(38) 2.105300e+14 -0.550 1.215 + +! Reaction index: Chemkin #1118; RMG #1111 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_3(8)<=>C6H8O(137)+C8H10O(38) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1119; RMG #1112 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_2(6)<=>C6H8O(137)+C8H10O(38) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1120; RMG #1113 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_2(6)<=>C6H8O(137)+C8H10O(38) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #1121; RMG #1114 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H6O(65); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+C6H7O(36)<=>H2O(147)+C6H6O(65) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1122; RMG #1115 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H6O(65); OH(18), H2O(147); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +OH(18)+C6H7O(39)<=>H2O(147)+C6H6O(65) 2.169000e+13 0.000 2.315 + +! Reaction index: Chemkin #1123; RMG #1116 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); OH(18), H2O(147); +! From training reaction 692 used for O/H/OneDeC;O_pri_rad +! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] +! Euclidian distance = 0 +! family: H_Abstraction +OH(18)+C4H4O2(128)<=>H2O(147)+C4H3O2(97) 1.200000e+06 2.000 -0.250 + +! Reaction index: Chemkin #1124; RMG #1117 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C6H7O(39), C6H8O(137); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(39)+C8H13O2(103)<=>C6H8O(137)+C8H12O2(104) 2.855610e+13 -0.375 2.737 + +! Reaction index: Chemkin #1125; RMG #1118 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C6H7O(36), C6H8O(137); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C6H7O(36)+C8H13O2(103)<=>C6H8O(137)+C8H12O2(104) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1126; RMG #1119 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); OH(18), H2O(147); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +OH(18)+C8H13O2(103)<=>H2O(147)+C8H12O2(104) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #1127; RMG #1120 +! Library reaction: restart +! Flux pairs: C5H5O3(28), CH2O(115); C5H5O3(28), C4H3O2(148); +C5H5O3(28)(+M)<=>CH2O(115)+C4H3O2(148)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.100e+00 1.801e+00 -1.223e-01 -5.297e-02 / + CHEB/ 1.089e+01 6.578e-02 3.933e-02 1.574e-02 / + CHEB/ -9.435e-01 4.399e-02 2.619e-02 1.048e-02 / + CHEB/ -2.327e-01 4.363e-02 2.481e-02 8.869e-03 / + CHEB/ -1.032e-01 2.054e-02 1.195e-02 4.582e-03 / + CHEB/ -5.438e-02 1.125e-04 6.627e-04 8.767e-04 / + +! Reaction index: Chemkin #1128; RMG #1121 +! Library reaction: restart +! Flux pairs: C5H5O(25), C4H3O2(148); O2(16), CH2O(115); +O2(16)+C5H5O(25)(+M)<=>CH2O(115)+C4H3O2(148)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.541e+00 -1.907e-01 -1.175e-01 -5.135e-02 / + CHEB/ 6.250e+00 7.427e-02 4.417e-02 1.750e-02 / + CHEB/ -6.291e-01 4.178e-02 2.522e-02 1.044e-02 / + CHEB/ 5.792e-03 3.746e-02 2.170e-02 8.155e-03 / + CHEB/ 1.941e-02 1.625e-02 9.740e-03 4.014e-03 / + CHEB/ -2.195e-02 -1.177e-03 -1.090e-04 5.619e-04 / + +! Reaction index: Chemkin #1129; RMG #1122 +! Library reaction: restart +! Flux pairs: C5H5O(25), C5H5O3(42); hydroperoxyl(17), H(19); +hydroperoxyl(17)+C5H5O(25)(+M)<=>H(19)+C5H5O3(42)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.037e+01 -7.876e-06 -5.495e-06 -3.102e-06 / + CHEB/ 1.893e+01 5.259e-06 3.670e-06 2.072e-06 / + CHEB/ 9.796e-01 -1.366e-07 -9.532e-08 -5.381e-08 / + CHEB/ 2.305e-01 2.170e-08 1.514e-08 8.546e-09 / + CHEB/ 5.706e-02 1.799e-08 1.255e-08 7.087e-09 / + CHEB/ 9.525e-03 4.134e-09 2.885e-09 1.629e-09 / +DUPLICATE + +! Reaction index: Chemkin #1130; RMG #1123 +! Library reaction: CurranPentane +! Flux pairs: C2H5(35), C2H4O1-2(149); O2(16), OH(18); +O2(16)+C2H5(35)<=>OH(18)+C2H4O1-2(149) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 1.303e+03 1.930 -0.503 / + PLOG/ 1.000000 2.438e+02 2.180 -0.062 / + PLOG/ 10.000000 4.621e+09 0.150 5.409 / + +! Reaction index: Chemkin #1131; RMG #1124 +! Library reaction: CurranPentane +! Flux pairs: C2H5O2(77), OH(18); C2H5O2(77), C2H4O1-2(149); +C2H5O2(77)<=>OH(18)+C2H4O1-2(149) 1.000e+00 0.000 0.000 + PLOG/ 0.040000 5.778e+45 -11.900 4.112 / + PLOG/ 1.000000 1.916e+43 -10.750 42.400 / + PLOG/ 10.000000 3.965e+43 -10.460 45.580 / + +! Reaction index: Chemkin #1132; RMG #1125 +! Library reaction: CurranPentane +! Flux pairs: C2H4O1-2(149), CHO(108); C2H4O1-2(149), R1_44(29); +C2H4O1-2(149)<=>CHO(108)+R1_44(29) 3.630000e+13 0.000 57.200 + +! Reaction index: Chemkin #1133; RMG #1126 +! Library reaction: CurranPentane +! Flux pairs: C2H4(30), C2H4O1-2(149); hydroperoxyl(17), OH(18); +hydroperoxyl(17)+C2H4(30)<=>OH(18)+C2H4O1-2(149) 5.575000e+11 0.000 17.190 + +! Reaction index: Chemkin #1134; RMG #1127 +! Library reaction: NOx2018 +! Flux pairs: C2H4O1-2(149), H2(63); C2H4O1-2(149), CH2CO(61); +C2H4O1-2(149)<=>H2(63)+CH2CO(61) 3.600000e+12 -0.200 63.030 + +! Reaction index: Chemkin #1135; RMG #1128 +! Library reaction: NOx2018 +! Flux pairs: C2H4O1-2(149), C2H4(30); H(19), OH(18); +H(19)+C2H4O1-2(149)<=>OH(18)+C2H4(30) 9.500000e+10 0.000 5.000 + +! Reaction index: Chemkin #1136; RMG #1129 +! Library reaction: JetSurF2.0 +! Flux pairs: C2H4O1-2(149), CO(71); C2H4O1-2(149), P1_44(83); +C2H4O1-2(149)<=>CO(71)+P1_44(83) 1.210000e+13 0.000 57.200 + +! Reaction index: Chemkin #1137; RMG #1130 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); CHO(108), CH2O(115); +! Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;CO_pri_rad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +CHO(108)+2BF(1)<=>CH2O(115)+2BF_radical_3(8) 1.500490e+01 3.474 3.565 + +! Reaction index: Chemkin #1138; RMG #1131 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); hydroperoxyl(17), H2O2(54); +! Estimated using template [C/H2/OneDe;O_rad/NonDeO] for rate rule [C/H2/OneDeO;O_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C6H8O(138)<=>H2O2(54)+C6H7O(39) 1.810390e+00 3.617 8.492 + +! Reaction index: Chemkin #1139; RMG #1132 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(126); OH(18), H2O(147); +! From training reaction 3120 used for Cd/H/NonDeO;O_pri_rad +! Exact match found for rate rule [Cd/H/NonDeO;O_pri_rad] +! Euclidian distance = 0 +! family: H_Abstraction +OH(18)+C4H4O2(128)<=>H2O(147)+C4H3O2(126) 1.745520e+00 3.730 5.829 + +! Reaction index: Chemkin #1140; RMG #1133 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(39); OH(18), H2O(147); +! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH(18)+C6H8O(137)<=>H2O(147)+C6H7O(39) 6.700000e+01 3.475 -2.800 + +! Reaction index: Chemkin #1141; RMG #1134 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(36); OH(18), H2O(147); +! From training reaction 45 used for C/H3/Cs;O_pri_rad +! Exact match found for rate rule [C/H3/Cs;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +OH(18)+C6H8O(137)<=>H2O(147)+C6H7O(36) 1.350000e+00 3.810 -2.897 + +! Reaction index: Chemkin #1142; RMG #1135 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(39), C6H8O(137); H2(63), H(19); +! From training reaction 790 used for H2;C_rad/H/CdCs +! Exact match found for rate rule [H2;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2(63)+C6H7O(39)<=>H(19)+C6H8O(137) 4.580000e-02 4.340 22.200 + +! Reaction index: Chemkin #1143; RMG #1136 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(36); H(19), H2(63); +! From training reaction 111 used for C/H3/Cs;H_rad +! Exact match found for rate rule [C/H3/Cs;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +H(19)+C6H8O(137)<=>H2(63)+C6H7O(36) 1.600000e+13 0.000 8.174 + +! Reaction index: Chemkin #1144; RMG #1137 +! Template reaction: H_Abstraction +! Flux pairs: C4H3O2(126), C4H4O2(128); P1_44(83), R1_44(29); +! Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +P1_44(83)+C4H3O2(126)<=>R1_44(29)+C4H4O2(128) 2.203580e-02 4.340 9.811 + +! Reaction index: Chemkin #1145; RMG #1138 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); R1_44(29), P1_44(83); +! Estimated using template [C/H2/OneDe;C_methyl] for rate rule [C/H2/OneDeO;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +R1_44(29)+C6H8O(138)<=>P1_44(83)+C6H7O(39) 9.084110e-02 4.028 4.319 + +! Reaction index: Chemkin #1146; RMG #1139 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H12O2(62)<=>C2H4(30)+C8H13O2(103) 2.330480e+15 -0.900 0.207 + +! Reaction index: Chemkin #1147; RMG #1140 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H12O2(100)<=>C2H4(30)+C8H13O2(103) 8.670000e+12 0.000 0.000 + +! Reaction index: Chemkin #1148; RMG #1141 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(138); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C6H7O(39)<=>C2H4(30)+C6H8O(138) 1.003380e+09 1.277 0.000 + +! Reaction index: Chemkin #1149; RMG #1142 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H12O2(62)<=>C3H6(33)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1150; RMG #1143 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H12O2(100)<=>C3H6(33)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1151; RMG #1144 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H12O2(62)<=>C3H6(33)+C8H13O2(103) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1152; RMG #1145 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H12O2(100)<=>C3H6(33)+C8H13O2(103) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1153; RMG #1146 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(138); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C6H7O(39)<=>C3H6(33)+C6H8O(138) 2.105300e+14 -0.550 0.663 + +! Reaction index: Chemkin #1154; RMG #1147 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(138); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C6H7O(39)<=>C3H6(33)+C6H8O(138) 2.451710e+27 -4.376 9.404 + +! Reaction index: Chemkin #1155; RMG #1148 +! Library reaction: restart +! Flux pairs: 2BF_radical_3(8), C8H10O(38); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_3(8)<=>C6H8O(138)+C8H10O(38) 2.105300e+14 -0.550 2.745 + +! Reaction index: Chemkin #1156; RMG #1149 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(38); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_2(6)<=>C6H8O(138)+C8H10O(38) 2.105300e+14 -0.550 0.470 + +! Reaction index: Chemkin #1157; RMG #1150 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); H(19), H2(63); +! From training reaction 3116 used for C/H2/OneDeO;H_rad +! Exact match found for rate rule [C/H2/OneDeO;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H(19)+C6H8O(138)<=>H2(63)+C6H7O(39) 1.758470e+02 3.250 1.386 + +! Reaction index: Chemkin #1158; RMG #1151 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); CHO(108), CH2O(115); +! Estimated using average of templates [C_sec;CO_pri_rad] + [C/H2/OneDeO;Y_rad] for rate rule [C/H2/OneDeO;CO_pri_rad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +CHO(108)+C6H8O(138)<=>CH2O(115)+C6H7O(39) 5.481730e+04 2.508 20.217 + +! Reaction index: Chemkin #1159; RMG #1152 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(39); CHO(108), CH2O(115); +! Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;CO_pri_rad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +CHO(108)+C6H8O(137)<=>CH2O(115)+C6H7O(39) 1.500490e+01 3.474 3.565 + +! Reaction index: Chemkin #1160; RMG #1153 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); C4H3O2(97), C4H4O2(128); +! Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/OneDeO;O_rad/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(97)+C6H8O(138)<=>C4H4O2(128)+C6H7O(39) 1.504000e-07 5.770 12.040 + +! Reaction index: Chemkin #1161; RMG #1154 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H2/OneDe;Cd_sec_rad] for rate rule [C/H2/OneDeO;Cd_rad/NonDeO] +! Euclidian distance = 1.4142135623730951 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(126)+C6H8O(138)<=>C4H4O2(128)+C6H7O(39) 3.898300e-03 4.340 -0.940 + +! Reaction index: Chemkin #1162; RMG #1155 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(39); C4H3O2(97), C4H4O2(128); +! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(97)+C6H8O(137)<=>C4H4O2(128)+C6H7O(39) 1.180620e-03 4.521 7.374 + +! Reaction index: Chemkin #1163; RMG #1156 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H7O(39); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C4H3O2(126)+C6H8O(137)<=>C4H4O2(128)+C6H7O(39) 6.908410e-03 4.340 -0.244 + +! Reaction index: Chemkin #1164; RMG #1157 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H8O(137); C6H7O(39), C6H7O(39); +! Estimated using template [C/H2/OneDe;C_rad/H/CdCs] for rate rule [C/H2/OneDeO;C_rad/H/CdCs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(39)+C6H8O(138)<=>C6H7O(39)+C6H8O(137) 2.542080e-03 4.340 10.278 + +! Reaction index: Chemkin #1165; RMG #1158 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H8O(137); C6H7O(36), C6H7O(39); +! Estimated using template [C/H2/OneDe;C_rad/H2/Cs] for rate rule [C/H2/OneDeO;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(36)+C6H8O(138)<=>C6H7O(39)+C6H8O(137) 7.606870e-04 4.330 3.087 + +! Reaction index: Chemkin #1166; RMG #1159 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(137), C6H8O(137); C6H7O(36), C6H7O(39); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H7O(36)+C6H8O(137)<=>C6H7O(39)+C6H8O(137) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1167; RMG #1160 +! Template reaction: H_Abstraction +! Flux pairs: C6H8O(138), C6H7O(39); OH(18), H2O(147); +! From training reaction 3121 used for C/H2/OneDeO;O_pri_rad +! Exact match found for rate rule [C/H2/OneDeO;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH(18)+C6H8O(138)<=>H2O(147)+C6H7O(39) 4.402400e+02 2.981 -2.239 + +! Reaction index: Chemkin #1168; RMG #1161 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +R1_44(29)+C8H13O2(55)<=>P1_44(83)+C8H12O2(56) 3.543620e+12 -0.187 0.000 + +! Reaction index: Chemkin #1169; RMG #1162 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C +CHO(108)+C8H13O2(55)<=>CH2O(115)+C8H12O2(56) 2.410000e+11 0.000 0.132 + +! Reaction index: Chemkin #1170; RMG #1163 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(39)+C8H13O2(55)<=>C6H8O(137)+C8H12O2(56) 5.258140e+13 -0.550 0.372 + +! Reaction index: Chemkin #1171; RMG #1164 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C6H7O(36)+C8H13O2(55)<=>C6H8O(137)+C8H12O2(56) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1172; RMG #1165 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(39)+C8H13O2(55)<=>C6H8O(138)+C8H12O2(56) 5.258140e+13 -0.550 1.295 + +! Reaction index: Chemkin #1173; RMG #1166 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(56); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R +OH(18)+C8H13O2(55)<=>H2O(147)+C8H12O2(56) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1174; RMG #1167 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+C8H13O2(55)<=>P1_44(83)+C8H12O2(60) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1175; RMG #1168 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+C8H13O2(55)<=>CH2O(115)+C8H12O2(60) 9.640000e+11 0.000 0.260 + +! Reaction index: Chemkin #1176; RMG #1169 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+C8H13O2(55)<=>C6H8O(137)+C8H12O2(60) 2.105300e+14 -0.550 0.581 + +! Reaction index: Chemkin #1177; RMG #1170 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H13O2(55)<=>C6H8O(137)+C8H12O2(60) 3.941700e+12 -0.039 0.000 + +! Reaction index: Chemkin #1178; RMG #1171 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+C8H13O2(55)<=>C6H8O(138)+C8H12O2(60) 2.105300e+14 -0.550 1.686 + +! Reaction index: Chemkin #1179; RMG #1172 +! Library reaction: restart +! Flux pairs: C8H13O2(55), C8H12O2(60); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+C8H13O2(55)<=>H2O(147)+C8H12O2(60) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1180; RMG #1173 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +! Multiplied by reaction path degeneracy 2.0 +H(19)+C7H9O(40)<=>H2(63)+C7H8O(64) 3.620000e+12 0.000 0.000 + +! Reaction index: Chemkin #1181; RMG #1174 +! Template reaction: H_Abstraction +! Flux pairs: C4H3O2(126), C4H4O2(128); H2(63), H(19); +! Estimated using template [H2;Cd_sec_rad] for rate rule [H2;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2(63)+C4H3O2(126)<=>H(19)+C4H4O2(128) 2.382920e-02 4.340 7.122 + +! Reaction index: Chemkin #1182; RMG #1175 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+C7H9O(40)<=>P1_44(83)+C7H8O(64) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1183; RMG #1176 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+C7H9O(40)<=>CH2O(115)+C7H8O(64) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #1184; RMG #1177 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+C7H9O(40)<=>C6H8O(137)+C7H8O(64) 2.105300e+14 -0.550 0.152 + +! Reaction index: Chemkin #1185; RMG #1178 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C7H9O(40)<=>C6H8O(137)+C7H8O(64) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1186; RMG #1179 +! Library reaction: restart +! Flux pairs: C7H9O(40), C7H8O(64); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+C7H9O(40)<=>H2O(147)+C7H8O(64) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1187; RMG #1180 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(138); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+C6H7O(36)<=>C6H6O(65)+C6H8O(138) 2.105300e+14 -0.550 0.428 + +! Reaction index: Chemkin #1188; RMG #1181 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(138); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +C6H7O(39)+C6H7O(39)<=>C6H6O(65)+C6H8O(138) 2.451710e+27 -4.376 13.518 + +! Reaction index: Chemkin #1189; RMG #1182 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H12O2(62)<=>CO(71)+C8H13O2(103) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1190; RMG #1183 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H12O2(100)<=>CO(71)+C8H13O2(103) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1191; RMG #1184 +! Library reaction: restart +! Flux pairs: C8H12O2(62), C8H13O2(103); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +CHO(108)+C8H12O2(62)<=>CO(71)+C8H13O2(103) 1.200000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1192; RMG #1185 +! Library reaction: restart +! Flux pairs: C8H12O2(100), C8H13O2(103); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +CHO(108)+C8H12O2(100)<=>CO(71)+C8H13O2(103) 1.200000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1193; RMG #1186 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(137); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C6H7O(39)<=>CO(71)+C6H8O(137) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1194; RMG #1187 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C6H7O(36)<=>CO(71)+C6H8O(137) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1195; RMG #1188 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(137); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +CHO(108)+C6H7O(39)<=>CO(71)+C6H8O(137) 1.200000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1196; RMG #1189 +! Library reaction: restart +! Flux pairs: C6H7O(36), C6H8O(137); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+C6H7O(36)<=>CO(71)+C6H8O(137) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1197; RMG #1190 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(138); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C6H7O(39)<=>CO(71)+C6H8O(138) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1198; RMG #1191 +! Library reaction: restart +! Flux pairs: C6H7O(39), C6H8O(138); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+C6H7O(39)<=>CO(71)+C6H8O(138) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1199; RMG #1192 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+2BF_radical_1(4)<=>P1_44(83)+C8H10O(106) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1200; RMG #1193 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+2BF_radical_2(6)<=>P1_44(83)+C8H10O(106) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1201; RMG #1194 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); CHO(108), CH2O(115); +! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] +! Euclidian distance = 2.0 +! family: H_Abstraction +CHO(108)+C4H4O2(128)<=>CH2O(115)+C4H3O2(97) 5.435680e+03 2.704 5.226 + +! Reaction index: Chemkin #1202; RMG #1195 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(36), C6H8O(137); C4H4O2(128), C4H3O2(97); +! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +C4H4O2(128)+C6H7O(36)<=>C4H3O2(97)+C6H8O(137) 6.500000e-03 4.245 7.200 + +! Reaction index: Chemkin #1203; RMG #1196 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H13O2(103); C8H12O2(62), C8H12O2(104); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C8H12O2(62)+C8H13O2(103)<=>C8H12O2(104)+C8H13O2(103) 2.855610e+13 -0.375 2.665 + +! Reaction index: Chemkin #1204; RMG #1197 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H13O2(103); C8H12O2(100), C8H12O2(104); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C +C8H12O2(100)+C8H13O2(103)<=>C8H12O2(104)+C8H13O2(103) 3.010000e+13 0.000 0.000 + +! Reaction index: Chemkin #1205; RMG #1198 +! Library reaction: restart +! Flux pairs: C8H13O2(103), C8H12O2(104); C6H7O(39), C6H8O(138); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(39)+C8H13O2(103)<=>C6H8O(138)+C8H12O2(104) 2.855610e+13 -0.375 4.716 + +! Reaction index: Chemkin #1206; RMG #1199 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+2BF_radical_1(4)<=>CH2O(115)+C8H10O(106) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #1207; RMG #1200 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+2BF_radical_2(6)<=>CH2O(115)+C8H10O(106) 9.640000e+11 0.000 0.000 + +! Reaction index: Chemkin #1208; RMG #1201 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_1(4)<=>C6H8O(137)+C8H10O(106) 2.105300e+14 -0.550 0.172 + +! Reaction index: Chemkin #1209; RMG #1202 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_1(4)<=>C6H8O(137)+C8H10O(106) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1210; RMG #1203 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_2(6)<=>C6H8O(137)+C8H10O(106) 2.105300e+14 -0.550 0.114 + +! Reaction index: Chemkin #1211; RMG #1204 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+2BF_radical_2(6)<=>C6H8O(137)+C8H10O(106) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1212; RMG #1205 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_1(4)<=>C6H8O(138)+C8H10O(106) 2.105300e+14 -0.550 0.866 + +! Reaction index: Chemkin #1213; RMG #1206 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+2BF_radical_2(6)<=>C6H8O(138)+C8H10O(106) 2.105300e+14 -0.550 0.720 + +! Reaction index: Chemkin #1214; RMG #1207 +! Library reaction: restart +! Flux pairs: 2BF_radical_1(4), C8H10O(106); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+2BF_radical_1(4)<=>H2O(147)+C8H10O(106) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1215; RMG #1208 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), C8H10O(106); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+2BF_radical_2(6)<=>H2O(147)+C8H10O(106) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1216; RMG #1209 +! Library reaction: restart +! Flux pairs: C6H8(122), C6H8(117); C2H4(30), C2H4(30); +C2H4(30)+C6H8(122)(+M)<=>C2H4(30)+C6H8(117)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.242e+01 -1.031e-01 -6.663e-02 -3.228e-02 / + CHEB/ 1.911e+01 8.237e-02 5.135e-02 2.288e-02 / + CHEB/ 1.114e-01 4.332e-03 3.910e-03 3.005e-03 / + CHEB/ 3.500e-02 2.046e-03 1.391e-03 7.666e-04 / + CHEB/ 1.214e-02 -2.006e-04 -6.624e-05 3.565e-05 / + CHEB/ 4.429e-03 -4.469e-04 -2.815e-04 -1.262e-04 / +DUPLICATE + +! Reaction index: Chemkin #1217; RMG #1210 +! Library reaction: restart +! Flux pairs: C7H8O(64), C7H8O(68); CO(71), CO(71); +CO(71)+C7H8O(64)(+M)<=>CO(71)+C7H8O(68)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.198e+01 -1.210e-01 -6.418e-02 -2.146e-02 / + CHEB/ 4.930e+01 1.038e-01 4.202e-02 2.213e-03 / + CHEB/ 5.454e-01 -5.371e-02 -2.303e-02 -2.738e-03 / + CHEB/ 7.288e-02 1.442e-02 7.837e-03 2.619e-03 / + CHEB/ 1.187e-02 7.176e-03 3.028e-03 4.962e-04 / + CHEB/ 6.771e-03 -9.748e-04 1.717e-04 5.903e-04 / + +! Reaction index: Chemkin #1218; RMG #1211 +! Library reaction: restart +! Flux pairs: C6H8O(137), C6H8O(138); CO(71), CO(71); +CO(71)+C6H8O(137)(+M)<=>CO(71)+C6H8O(138)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.320e+01 -9.674e-02 -5.812e-02 -2.443e-02 / + CHEB/ 5.046e+01 7.636e-02 4.024e-02 1.134e-02 / + CHEB/ 4.573e-01 -2.956e-02 -1.567e-02 -4.599e-03 / + CHEB/ 1.096e-01 -1.229e-03 -5.567e-04 -4.206e-06 / + CHEB/ 8.059e-03 7.605e-03 4.090e-03 1.251e-03 / + CHEB/ 7.987e-03 -5.119e-04 -7.529e-06 2.595e-04 / + +! Reaction index: Chemkin #1219; RMG #1212 +! Library reaction: restart +! Flux pairs: C6H8(122), C6H8(117); C2H4(30), C2H4(30); +C2H4(30)+C6H8(122)(+M)<=>C2H4(30)+C6H8(117)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.659e+00 -7.965e-02 -5.127e-02 -2.463e-02 / + CHEB/ 1.500e+01 9.089e-02 5.727e-02 2.623e-02 / + CHEB/ 1.250e-01 -1.077e-02 -5.506e-03 -1.190e-03 / + CHEB/ 4.881e-02 -2.754e-03 -2.046e-03 -1.231e-03 / + CHEB/ 1.941e-02 -4.553e-04 -3.499e-04 -2.350e-04 / + CHEB/ 6.791e-03 2.364e-05 5.056e-06 -9.500e-06 / +DUPLICATE + +! Reaction index: Chemkin #1220; RMG #1213 +! Library reaction: restart +! Flux pairs: P3-2(45), C6H7O(36); C2H4(30), H(19); +C2H4(30)+P3-2(45)(+M)<=>H(19)+C6H7O(36)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.588e+01 -9.957e-05 -6.947e-05 -3.922e-05 / + CHEB/ 2.606e+01 2.036e-05 1.421e-05 8.019e-06 / + CHEB/ 5.817e-01 1.324e-05 9.238e-06 5.215e-06 / + CHEB/ 1.559e-01 3.208e-06 2.238e-06 1.263e-06 / + CHEB/ 4.840e-02 8.543e-08 5.965e-08 3.371e-08 / + CHEB/ 1.564e-02 -2.849e-07 -1.988e-07 -1.122e-07 / + +! Reaction index: Chemkin #1221; RMG #1214 +! Library reaction: restart +! Flux pairs: C6H8(122), C6H8(117); C2H4(30), C2H4(30); +C2H4(30)+C6H8(122)(+M)<=>C2H4(30)+C6H8(117)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.132e+00 -5.556e-02 -3.702e-02 -1.908e-02 / + CHEB/ 1.637e+01 5.211e-02 3.416e-02 1.700e-02 / + CHEB/ 1.298e-01 6.078e-04 8.488e-04 9.025e-04 / + CHEB/ 4.624e-02 -4.477e-04 -2.885e-04 -1.324e-04 / + CHEB/ 1.935e-02 -7.817e-04 -5.185e-04 -2.643e-04 / + CHEB/ 7.358e-03 -2.860e-04 -2.007e-04 -1.140e-04 / +DUPLICATE + +! Reaction index: Chemkin #1222; RMG #8081 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_1(4), C8H11O(1536); +2BF_radical_1(4)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.488e+00 4.896e-01 -9.588e-02 1.572e-03 / + CHEB/ 3.507e+00 7.726e-01 -1.124e-01 -1.459e-02 / + CHEB/ -4.252e-01 3.995e-01 3.243e-03 -2.695e-02 / + CHEB/ -2.166e-01 1.456e-01 4.395e-02 -1.457e-02 / + CHEB/ -1.018e-01 3.982e-02 3.191e-02 2.193e-04 / + CHEB/ -4.265e-02 9.775e-04 1.583e-02 4.775e-03 / + +! Reaction index: Chemkin #1223; RMG #8353 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_0(2), C8H11O(1536); +2BF_radical_0(2)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.668e+00 -4.496e-02 -3.993e-01 8.487e-03 / + CHEB/ 1.092e+01 1.016e+00 9.642e-02 -5.431e-02 / + CHEB/ -4.281e-01 3.550e-01 1.958e-02 3.419e-03 / + CHEB/ -2.160e-01 1.925e-01 1.321e-02 -1.146e-02 / + CHEB/ -8.125e-02 7.979e-02 3.325e-02 -9.622e-03 / + CHEB/ -3.729e-02 4.337e-03 2.532e-02 -5.237e-04 / + +! Reaction index: Chemkin #1224; RMG #8642 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_2(6), C8H11O(1536); +2BF_radical_2(6)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.602e+00 3.292e-01 -8.215e-02 -3.706e-02 / + CHEB/ 1.164e+01 7.187e-01 -9.348e-04 3.122e-02 / + CHEB/ -4.762e-01 2.761e-01 -4.846e-02 3.346e-02 / + CHEB/ -2.924e-01 1.793e-01 -2.253e-02 3.627e-03 / + CHEB/ -1.310e-01 1.164e-01 4.418e-03 -1.640e-02 / + CHEB/ -5.091e-02 3.556e-02 1.121e-02 -1.434e-02 / + +! Reaction index: Chemkin #1225; RMG #8796 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_3(8), C8H11O(1536); +2BF_radical_3(8)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.532e+01 -1.245e+00 -1.510e-01 -3.187e-02 / + CHEB/ 1.793e+01 1.281e+00 -1.306e-01 3.157e-02 / + CHEB/ -1.190e-01 5.485e-01 -1.107e-01 4.050e-03 / + CHEB/ -1.346e-01 2.617e-01 -1.345e-02 -2.289e-02 / + CHEB/ -1.010e-01 1.184e-01 3.036e-02 -2.119e-02 / + CHEB/ -8.477e-02 3.335e-02 2.087e-02 -7.397e-03 / + +! Reaction index: Chemkin #1226; RMG #8893 +! Library reaction: restart_edge +! Flux pairs: C8H11O(10), C8H11O(1536); +C8H11O(10)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.379e-01 9.715e-02 -6.771e-01 -5.999e-02 / + CHEB/ 6.415e+00 1.204e+00 3.372e-01 -3.532e-02 / + CHEB/ -2.854e-02 2.862e-01 1.105e-01 1.771e-02 / + CHEB/ -3.653e-02 1.026e-01 2.211e-02 -2.380e-03 / + CHEB/ -4.187e-02 2.160e-02 1.953e-02 2.288e-03 / + CHEB/ -6.763e-02 -7.472e-03 1.451e-02 6.978e-03 / + +! Reaction index: Chemkin #1227; RMG #9026 +! Library reaction: restart_edge +! Flux pairs: C8H11O(12), C8H11O(1536); +C8H11O(12)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.433e-01 -4.396e-01 -5.637e-01 -2.745e-02 / + CHEB/ 5.119e+00 1.876e+00 2.053e-01 -6.762e-02 / + CHEB/ -8.757e-02 1.625e-01 1.205e-01 3.024e-02 / + CHEB/ 1.129e-01 6.214e-02 3.793e-02 6.724e-03 / + CHEB/ 4.098e-02 6.863e-02 3.291e-02 -9.040e-04 / + CHEB/ -4.301e-02 7.027e-03 1.642e-02 1.791e-03 / + +! Reaction index: Chemkin #1228; RMG #9156 +! Library reaction: restart_edge +! Flux pairs: C8H11O(14), C8H11O(1536); +C8H11O(14)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.184e+00 -3.580e-01 -3.057e-01 -1.040e-02 / + CHEB/ 4.553e+00 1.048e+00 3.785e-02 -2.656e-02 / + CHEB/ -4.560e-01 3.605e-01 7.636e-03 1.639e-02 / + CHEB/ -2.375e-01 2.136e-01 -3.601e-03 -6.367e-03 / + CHEB/ -1.170e-01 1.288e-01 1.055e-02 -1.024e-02 / + CHEB/ -6.851e-02 4.457e-02 1.282e-02 -3.999e-03 / + +! Reaction index: Chemkin #1229; RMG #12297 +! Library reaction: restart_edge +! Flux pairs: C8H11O(50), C8H11O(1536); +C8H11O(50)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.508e+00 -6.636e-02 -1.757e-01 7.658e-04 / + CHEB/ 1.235e+01 8.880e-01 5.886e-03 -1.415e-02 / + CHEB/ -3.430e-01 2.982e-01 -4.904e-02 2.171e-02 / + CHEB/ -2.750e-01 2.001e-01 -2.559e-02 -3.606e-03 / + CHEB/ -1.699e-01 1.272e-01 1.020e-02 -1.485e-02 / + CHEB/ -8.440e-02 3.946e-02 1.610e-02 -1.088e-02 / + +! Reaction index: Chemkin #1230; RMG #12509 +! Library reaction: restart_edge +! Flux pairs: C8H11O(51), C8H11O(1536); +C8H11O(51)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.493e+00 -4.271e-01 -3.808e-01 -6.463e-02 / + CHEB/ 1.122e+01 1.035e+00 6.698e-02 -1.001e-03 / + CHEB/ -4.403e-01 3.912e-01 -1.020e-02 2.663e-02 / + CHEB/ -2.184e-01 2.511e-01 -6.082e-04 -2.014e-03 / + CHEB/ -1.043e-01 1.216e-01 1.525e-02 -1.265e-02 / + CHEB/ -6.305e-02 1.969e-02 1.393e-02 -8.969e-03 / + +! Reaction index: Chemkin #1231; RMG #13013 +! Library reaction: restart_edge +! Flux pairs: C3H6(33), C8H11O(1536); C5H5O(25), C8H11O(1536); +C3H6(33)+C5H5O(25)(+M)=>C8H11O(1536)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.438e+00 -1.145e+00 -1.456e-01 8.187e-03 / + CHEB/ 4.675e+00 9.578e-01 -2.270e-02 -3.892e-02 / + CHEB/ -1.376e-01 1.936e-01 1.054e-01 -1.153e-02 / + CHEB/ -3.060e-02 -9.720e-03 4.631e-02 1.791e-02 / + CHEB/ 2.734e-02 -4.763e-03 3.098e-03 1.099e-02 / + CHEB/ 3.419e-03 -6.956e-03 -1.328e-03 2.100e-03 / + +! Reaction index: Chemkin #1232; RMG #89988 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H11O(1536)<=>hydroperoxyl(17)+C8H10O(17477) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1233; RMG #89995 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R +hydroperoxyl(17)+C8H11O(1536)<=>H2O2(54)+C8H10O(17477) 1.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1234; RMG #90017 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +OH(18)+C8H11O(1536)<=>H2O(147)+C8H10O(17477) 1.707650e+13 0.000 0.000 + +! Reaction index: Chemkin #1235; RMG #90098 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +R1_44(29)+C8H11O(1536)<=>P1_44(83)+C8H10O(17477) 3.543620e+12 -0.187 0.000 + +! Reaction index: Chemkin #1236; RMG #90434 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); C6H7O(39), C6H8O(138); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(39)+C8H11O(1536)<=>C6H8O(138)+C8H10O(17477) 5.258140e+13 -0.550 0.105 + +! Reaction index: Chemkin #1237; RMG #90482 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C6H7O(39)+C8H11O(1536)<=>C6H8O(137)+C8H10O(17477) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1238; RMG #91375 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +C4H3O2(97)+C8H11O(1536)<=>C4H4O2(128)+C8H10O(17477) 1.707650e+13 0.000 0.000 + +! Reaction index: Chemkin #1239; RMG #92473 +! PDep reaction: PDepNetwork #28 +! Flux pairs: C8H11O(1536), H(19); C8H11O(1536), C8H10O(17477); +C8H11O(1536)(+M)<=>H(19)+C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.581e+00 6.430e-01 -8.620e-02 3.102e-03 / + CHEB/ 7.075e+00 9.333e-01 -6.002e-02 -1.609e-02 / + CHEB/ -6.107e-01 3.862e-01 5.219e-02 -1.557e-02 / + CHEB/ -2.996e-01 8.029e-02 5.626e-02 2.810e-03 / + CHEB/ -1.324e-01 -8.324e-03 2.280e-02 8.811e-03 / + CHEB/ -5.038e-02 -2.365e-02 4.476e-03 4.892e-03 / + +! Reaction index: Chemkin #1240; RMG #92543 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(17477); C8H11O(1536), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_2(6)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1241; RMG #92547 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), 2BF(1); 2BF_radical_1(4), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_1(4)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1242; RMG #92551 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), 2BF(1); 2BF_radical_3(8), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_3(8)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1243; RMG #92555 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), 2BF(1); 2BF_radical_0(2), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +2BF_radical_0(2)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1244; RMG #92559 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), 2BF(1); C8H11O(10), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(10)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1245; RMG #92563 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), 2BF(1); C8H11O(12), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(12)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1246; RMG #92567 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), 2BF(1); C8H11O(14), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H11O(14)+C8H11O(1536)<=>C8H10O(17477)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1247; RMG #94123 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(62), C8H13O2(103); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H12O2(62)<=>C8H10O(38)+C8H13O2(103) 2.105300e+14 -0.550 1.165 + +! Reaction index: Chemkin #1248; RMG #94127 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(100), C8H13O2(103); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H12O2(100)<=>C8H10O(38)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1249; RMG #94131 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(62), C8H13O2(103); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H12O2(62)<=>C8H10O(38)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1250; RMG #94135 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(100), C8H13O2(103); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H12O2(100)<=>C8H10O(38)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1251; RMG #96259 +! Template reaction: Disproportionation +! Flux pairs: H(19), H2(63); C8H11O(1536), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +H(19)+C8H11O(1536)<=>H2(63)+C8H10O(17477) 9.040000e+11 0.000 0.000 + +! Reaction index: Chemkin #1252; RMG #96573 +! Template reaction: Disproportionation +! Flux pairs: C7H9O(40), C7H8O(64); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+C7H9O(40)<=>C4H4O2(128)+C7H8O(64) 3.415300e+13 0.000 0.229 + +! Reaction index: Chemkin #1253; RMG #96576 +! Template reaction: Disproportionation +! Flux pairs: C7H9O(40), C7H8O(64); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+C7H9O(40)<=>C4H4O2(128)+C7H8O(64) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1254; RMG #96875 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(62), C8H13O2(103); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H12O2(62)<=>C6H6O(65)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1255; RMG #96879 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(100), C8H13O2(103); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H12O2(100)<=>C6H6O(65)+C8H13O2(103) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1256; RMG #96891 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(62), C8H13O2(103); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H12O2(62)<=>C6H6O(65)+C8H13O2(103) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #1257; RMG #96895 +! Template reaction: Disproportionation +! Flux pairs: C8H12O2(100), C8H13O2(103); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H12O2(100)<=>C6H6O(65)+C8H13O2(103) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #1258; RMG #99654 +! Template reaction: Disproportionation +! Flux pairs: CHO(108), C8H10O(17477); C8H11O(1536), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C +CHO(108)+C8H11O(1536)<=>CH2O(115)+C8H10O(17477) 2.410000e+11 0.000 0.000 + +! Reaction index: Chemkin #1259; RMG #100128 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C4H3O2(126)+C8H11O(1536)<=>C4H4O2(128)+C8H10O(17477) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1260; RMG #100205 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(1536), C8H10O(17477); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C6H7O(36)+C8H11O(1536)<=>C6H8O(137)+C8H10O(17477) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1261; RMG #100610 +! PDep reaction: PDepNetwork #165 +! Flux pairs: C8H10O(17552), C8H10O(17477); +C8H10O(17552)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.020e+00 8.599e-01 -1.694e-01 3.074e-03 / + CHEB/ 2.747e+00 9.859e-01 -7.052e-02 -4.289e-02 / + CHEB/ -3.682e-01 2.859e-01 5.804e-02 -1.295e-02 / + CHEB/ -1.831e-01 7.627e-02 2.972e-02 1.184e-02 / + CHEB/ -1.294e-01 5.837e-02 1.577e-03 8.411e-03 / + CHEB/ -9.055e-02 4.314e-02 -2.453e-03 2.692e-03 / + +! Reaction index: Chemkin #1262; RMG #101040 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(17477); +C8H10O(17651)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.527e+00 1.598e+00 -2.574e-01 -4.120e-02 / + CHEB/ -3.723e-01 6.600e-01 8.989e-02 -1.093e-02 / + CHEB/ -3.516e-01 2.060e-01 -4.972e-03 2.351e-02 / + CHEB/ -2.276e-01 1.687e-01 -1.152e-02 2.595e-03 / + CHEB/ -1.477e-01 1.264e-01 5.319e-03 -1.317e-03 / + CHEB/ -1.043e-01 6.001e-02 6.324e-03 2.800e-04 / + +! Reaction index: Chemkin #1263; RMG #100885 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(17552); +C8H10O(17651)(+M)<=>C8H10O(17552)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.896e+00 3.260e+00 -1.683e-01 -6.180e-02 / + CHEB/ -8.374e-01 1.811e-01 2.144e-01 -3.287e-02 / + CHEB/ -2.089e-01 -2.413e-03 1.975e-02 3.796e-02 / + CHEB/ -1.897e-01 1.253e-01 -4.940e-02 2.597e-02 / + CHEB/ -1.659e-01 1.309e-01 -3.388e-02 7.751e-03 / + CHEB/ -8.722e-02 5.857e-02 -1.022e-02 -2.928e-03 / + +! Reaction index: Chemkin #1264; RMG #101246 +! PDep reaction: PDepNetwork #167 +! Flux pairs: C8H10O(17671), C8H10O(17477); +C8H10O(17671)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.796e+00 -2.573e-01 -3.439e-01 -4.390e-03 / + CHEB/ 5.899e+00 1.526e+00 -4.770e-02 -6.456e-02 / + CHEB/ -4.002e-01 4.702e-01 3.887e-02 3.159e-03 / + CHEB/ -2.339e-01 1.509e-01 3.209e-02 8.154e-04 / + CHEB/ -1.127e-01 6.988e-02 2.282e-02 -5.596e-04 / + CHEB/ -8.556e-02 3.665e-02 6.939e-03 4.170e-03 / + +! Reaction index: Chemkin #1265; RMG #100609 +! PDep reaction: PDepNetwork #165 +! Flux pairs: C8H10O(17552), C8H10O(17671); +C8H10O(17552)(+M)<=>C8H10O(17671)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.905e+00 1.390e+00 -2.731e-01 -6.618e-03 / + CHEB/ 4.340e+00 1.134e+00 4.229e-02 -8.522e-02 / + CHEB/ -5.020e-01 3.373e-01 9.036e-02 -1.008e-02 / + CHEB/ -2.650e-01 1.109e-01 5.028e-02 2.610e-03 / + CHEB/ -1.564e-01 4.935e-02 2.532e-02 3.817e-03 / + CHEB/ -8.572e-02 2.035e-02 5.761e-03 8.276e-03 / + +! Reaction index: Chemkin #1266; RMG #101041 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(17671); +C8H10O(17651)(+M)<=>C8H10O(17671)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.597e+00 2.026e+00 -3.067e-01 -4.868e-02 / + CHEB/ -1.806e-01 1.021e+00 1.448e-01 -5.967e-02 / + CHEB/ -2.647e-01 1.781e-01 7.559e-02 1.002e-02 / + CHEB/ -1.621e-01 9.541e-02 -4.074e-03 2.565e-02 / + CHEB/ -1.145e-01 1.188e-01 -2.566e-02 1.609e-02 / + CHEB/ -8.899e-02 7.473e-02 -1.129e-02 -7.556e-04 / + +! Reaction index: Chemkin #1267; RMG #101799 +! PDep reaction: PDepNetwork #168 +! Flux pairs: C8H10O(17754), C8H10O(17477); +C8H10O(17754)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.669e+00 -1.062e+00 -5.363e-01 -2.642e-02 / + CHEB/ 4.825e+00 2.306e+00 -4.687e-02 -9.164e-02 / + CHEB/ -4.315e-01 4.676e-01 9.963e-02 -1.875e-03 / + CHEB/ -3.334e-01 1.020e-01 4.996e-02 7.211e-03 / + CHEB/ -1.445e-01 9.462e-02 2.008e-02 4.399e-03 / + CHEB/ -8.214e-02 6.250e-02 6.067e-03 4.411e-03 / + +! Reaction index: Chemkin #1268; RMG #101798 +! PDep reaction: PDepNetwork #168 +! Flux pairs: C8H10O(17754), C8H10O(17552); +C8H10O(17754)(+M)<=>C8H10O(17552)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.200e+00 5.031e-01 -4.455e-01 -3.251e-02 / + CHEB/ 4.116e+00 1.906e+00 3.894e-02 -1.088e-01 / + CHEB/ -3.311e-01 3.722e-01 1.407e-01 -1.121e-02 / + CHEB/ -3.214e-01 7.470e-02 6.525e-02 1.026e-02 / + CHEB/ -1.789e-01 7.953e-02 1.737e-02 1.171e-02 / + CHEB/ -8.103e-02 5.582e-02 -1.766e-03 1.040e-02 / + +! Reaction index: Chemkin #1269; RMG #101142 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(17754); +C8H10O(17651)(+M)<=>C8H10O(17754)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.177e+00 1.299e+00 -5.314e-01 -5.881e-02 / + CHEB/ 1.273e+00 1.670e+00 2.229e-01 -1.114e-01 / + CHEB/ -1.416e-01 1.514e-01 1.138e-01 3.064e-02 / + CHEB/ -2.580e-01 1.038e-01 -1.642e-02 3.548e-02 / + CHEB/ -1.556e-01 1.612e-01 -2.227e-02 1.168e-02 / + CHEB/ -7.830e-02 8.152e-02 1.711e-03 -3.003e-03 / + +! Reaction index: Chemkin #1270; RMG #101781 +! PDep reaction: PDepNetwork #168 +! Flux pairs: C8H10O(17754), C8H10O(17671); +C8H10O(17754)(+M)<=>C8H10O(17671)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.519e+00 1.105e+00 -2.243e-01 -1.843e-04 / + CHEB/ 2.344e+00 1.479e+00 -1.748e-01 -5.486e-02 / + CHEB/ -6.355e-01 5.781e-01 3.960e-02 -4.207e-02 / + CHEB/ -2.854e-01 1.578e-01 6.184e-02 -8.880e-03 / + CHEB/ -1.386e-01 4.346e-02 3.302e-02 1.640e-03 / + CHEB/ -7.234e-02 1.136e-02 1.632e-02 2.179e-03 / + +! Reaction index: Chemkin #1271; RMG #102506 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(17477); +C8H10O(17723)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.467e+00 4.961e-01 -4.120e-01 -3.049e-02 / + CHEB/ 5.542e-01 1.466e+00 3.917e-02 -4.137e-02 / + CHEB/ -3.817e-01 3.330e-01 5.408e-02 -2.069e-05 / + CHEB/ -3.116e-01 1.166e-01 1.896e-02 1.092e-02 / + CHEB/ -1.508e-01 1.132e-01 4.903e-04 7.052e-03 / + CHEB/ -9.043e-02 7.582e-02 1.694e-03 -1.612e-03 / + +! Reaction index: Chemkin #1272; RMG #102505 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(17552); +C8H10O(17723)(+M)<=>C8H10O(17552)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.706e+00 2.106e+00 -3.111e-01 -5.126e-02 / + CHEB/ 1.825e-01 9.726e-01 1.591e-01 -5.795e-02 / + CHEB/ -1.939e-01 1.750e-01 6.792e-02 1.325e-02 / + CHEB/ -2.695e-01 1.097e-01 -1.406e-02 2.853e-02 / + CHEB/ -1.728e-01 1.258e-01 -2.695e-02 1.382e-02 / + CHEB/ -7.443e-02 7.241e-02 -7.538e-03 -3.377e-03 / + +! Reaction index: Chemkin #1273; RMG #102389 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(17651); +C8H10O(17723)(+M)<=>C8H10O(17651)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.416e+00 2.342e+00 -2.945e-01 -5.612e-02 / + CHEB/ 2.375e+00 1.016e+00 1.823e-01 -4.659e-02 / + CHEB/ 1.635e-01 1.592e-01 2.288e-02 3.154e-02 / + CHEB/ -1.558e-01 1.472e-01 -5.412e-02 2.868e-02 / + CHEB/ -6.048e-02 1.306e-01 -1.874e-02 -1.422e-03 / + CHEB/ -4.403e-03 3.670e-02 1.951e-02 -1.107e-02 / + +! Reaction index: Chemkin #1274; RMG #102361 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(17671); +C8H10O(17723)(+M)<=>C8H10O(17671)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.421e+00 2.695e+00 -1.583e-01 1.377e-02 / + CHEB/ -1.150e+00 7.675e-01 -5.106e-02 -4.729e-02 / + CHEB/ -4.058e-01 2.037e-01 7.003e-02 -2.843e-02 / + CHEB/ -1.445e-01 1.736e-02 3.895e-02 7.950e-03 / + CHEB/ -8.279e-02 2.457e-02 -4.427e-03 1.376e-02 / + CHEB/ -6.352e-02 3.661e-02 -9.674e-03 4.755e-03 / + +! Reaction index: Chemkin #1275; RMG #102507 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(17754); +C8H10O(17723)(+M)<=>C8H10O(17754)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.005e+00 1.916e+00 -4.140e-01 2.904e-03 / + CHEB/ 2.180e-01 1.393e+00 4.068e-02 -1.096e-01 / + CHEB/ -2.080e-01 2.085e-01 1.312e-01 -6.362e-03 / + CHEB/ -2.084e-01 1.388e-02 4.099e-02 2.221e-02 / + CHEB/ -1.146e-01 5.927e-02 -2.357e-03 1.340e-02 / + CHEB/ -5.450e-02 5.050e-02 -1.989e-03 4.608e-03 / + +! Reaction index: Chemkin #1276; RMG #32654 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(56), C4H3O2(8497); C8H12O2(56), PC4H9(44); +C8H12O2(56)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.208e+01 -1.338e+00 -2.633e-01 -1.265e-02 / + CHEB/ 2.626e+01 9.961e-01 -1.205e-02 -1.122e-02 / + CHEB/ -2.730e-01 4.025e-01 3.018e-02 -2.027e-02 / + CHEB/ -4.871e-01 2.600e-01 1.905e-02 8.009e-03 / + CHEB/ -3.208e-01 1.518e-01 6.931e-03 5.600e-03 / + CHEB/ -1.244e-01 4.333e-02 9.745e-03 -2.169e-03 / + +! Reaction index: Chemkin #1277; RMG #32696 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(60), C4H3O2(8497); C8H12O2(60), PC4H9(44); +C8H12O2(60)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.106e+01 -1.147e+00 -1.552e-01 3.362e-02 / + CHEB/ 2.541e+01 8.767e-01 -8.907e-02 -3.869e-02 / + CHEB/ -3.091e-01 4.355e-01 4.089e-02 -2.049e-02 / + CHEB/ -5.530e-01 2.553e-01 1.509e-02 7.125e-03 / + CHEB/ -3.287e-01 1.399e-01 -7.504e-04 2.277e-03 / + CHEB/ -1.105e-01 4.247e-02 9.172e-03 -2.952e-03 / + +! Reaction index: Chemkin #1278; RMG #32738 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(70), C4H3O2(8497); C8H12O2(70), PC4H9(44); +C8H12O2(70)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.260e+01 -1.012e+00 -1.491e-01 3.885e-02 / + CHEB/ 1.698e+01 9.709e-01 -1.129e-01 -5.527e-02 / + CHEB/ -3.053e-02 4.991e-01 5.626e-02 -1.188e-02 / + CHEB/ -5.227e-01 2.637e-01 1.375e-02 1.015e-02 / + CHEB/ -3.343e-01 1.367e-01 1.207e-04 1.257e-03 / + CHEB/ -1.119e-01 3.529e-02 1.149e-02 -3.794e-03 / + +! Reaction index: Chemkin #1279; RMG #32780 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(75), C4H3O2(8497); C8H12O2(75), PC4H9(44); +C8H12O2(75)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.350e+01 -1.026e+00 -1.473e-01 3.938e-02 / + CHEB/ 1.779e+01 9.533e-01 -1.137e-01 -5.486e-02 / + CHEB/ 2.340e-02 4.939e-01 5.558e-02 -1.250e-02 / + CHEB/ -4.633e-01 2.629e-01 1.386e-02 9.746e-03 / + CHEB/ -3.431e-01 1.373e-01 -8.717e-05 1.419e-03 / + CHEB/ -1.323e-01 3.638e-02 1.119e-02 -3.672e-03 / + +! Reaction index: Chemkin #1280; RMG #32822 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(62), C4H3O2(8497); C8H12O2(62), PC4H9(44); +C8H12O2(62)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.642e+00 -9.429e-01 -1.587e-01 3.613e-02 / + CHEB/ 1.311e+01 1.056e+00 -1.078e-01 -5.723e-02 / + CHEB/ -1.662e-01 5.196e-01 5.934e-02 -8.535e-03 / + CHEB/ -4.373e-01 2.646e-01 1.288e-02 1.193e-02 / + CHEB/ -2.607e-01 1.322e-01 1.512e-03 1.910e-04 / + CHEB/ -9.885e-02 2.972e-02 1.318e-02 -4.359e-03 / + +! Reaction index: Chemkin #1281; RMG #32864 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(84), C4H3O2(8497); C8H12O2(84), PC4H9(44); +C8H12O2(84)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.271e+01 -1.995e+00 -3.790e-01 3.364e-02 / + CHEB/ 2.596e+01 1.485e+00 1.780e-02 -8.565e-02 / + CHEB/ -3.254e-01 3.635e-01 1.002e-01 7.037e-03 / + CHEB/ -3.874e-01 1.048e-01 -2.556e-03 2.653e-02 / + CHEB/ -2.437e-01 9.034e-02 -2.184e-02 -4.940e-04 / + CHEB/ -1.416e-01 5.079e-02 9.695e-03 -7.944e-03 / + +! Reaction index: Chemkin #1282; RMG #32906 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(85), C4H3O2(8497); C8H12O2(85), PC4H9(44); +C8H12O2(85)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.342e+01 -3.287e+00 -5.649e-01 5.401e-02 / + CHEB/ 2.640e+01 2.056e+00 -1.945e-02 -1.218e-01 / + CHEB/ -4.212e-01 4.083e-01 1.367e-01 6.011e-04 / + CHEB/ -5.326e-01 3.316e-02 1.253e-02 3.374e-02 / + CHEB/ -2.768e-01 6.689e-02 -2.409e-02 3.776e-03 / + CHEB/ -1.240e-01 6.719e-02 7.058e-03 -8.856e-03 / + +! Reaction index: Chemkin #1283; RMG #32948 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(102), C4H3O2(8497); C8H12O2(102), PC4H9(44); +C8H12O2(102)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.362e+01 -2.556e+00 -2.349e-01 4.306e-02 / + CHEB/ 2.703e+01 1.635e+00 -2.001e-01 -5.919e-02 / + CHEB/ -1.140e-01 7.345e-01 6.190e-02 -2.648e-02 / + CHEB/ -4.403e-01 2.388e-01 5.586e-02 -5.319e-04 / + CHEB/ -2.237e-01 5.928e-02 2.693e-02 3.220e-03 / + CHEB/ -7.836e-02 2.971e-03 9.676e-03 5.051e-03 / + +! Reaction index: Chemkin #1284; RMG #33029 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(104), C4H3O2(8497); C8H12O2(104), PC4H9(44); +C8H12O2(104)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.570e+01 1.495e-01 -2.724e-02 5.726e-04 / + CHEB/ 2.254e+01 2.821e-01 -4.955e-02 4.723e-04 / + CHEB/ -3.832e-01 2.363e-01 -3.667e-02 -1.118e-03 / + CHEB/ -2.297e-01 1.749e-01 -2.063e-02 -2.650e-03 / + CHEB/ -1.473e-01 1.131e-01 -6.552e-03 -3.259e-03 / + CHEB/ -9.115e-02 6.260e-02 2.374e-03 -2.712e-03 / + +! Reaction index: Chemkin #1285; RMG #43311 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(114), C4H3O2(8497); C8H12O2(114), PC4H9(44); +C8H12O2(114)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.282e+01 -1.063e+00 -1.686e-01 2.895e-02 / + CHEB/ 1.703e+01 9.604e-01 -9.924e-02 -4.624e-02 / + CHEB/ -3.756e-02 4.796e-01 5.199e-02 -1.350e-02 / + CHEB/ -5.087e-01 2.648e-01 1.585e-02 1.114e-02 / + CHEB/ -3.360e-01 1.406e-01 9.882e-04 1.831e-03 / + CHEB/ -1.163e-01 3.756e-02 1.085e-02 -4.028e-03 / + +! Reaction index: Chemkin #1286; RMG #60792 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C4H3O2(8497); H2O(147), PC4H9(44); +H2O(147)+C8H10O(38)(+M)=>C4H3O2(8497)+PC4H9(44)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.984e+01 -3.442e+00 -4.119e-01 1.633e-02 / + CHEB/ 2.790e+01 1.785e+00 8.858e-02 -7.809e-02 / + CHEB/ 1.488e-01 3.496e-01 8.578e-02 3.771e-02 / + CHEB/ -5.508e-01 1.164e-01 -2.748e-02 1.998e-02 / + CHEB/ -3.116e-01 9.594e-02 -3.877e-03 -1.372e-02 / + CHEB/ -1.049e-01 3.507e-02 2.724e-02 -5.908e-03 / + +! Reaction index: Chemkin #1287; RMG #61737 +! Library reaction: restart_edge +! Flux pairs: C4H3O2(148), C4H3O2(8497); +C4H3O2(148)(+M)=>C4H3O2(8497)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.478e+00 7.495e-01 -1.947e-01 2.599e-02 / + CHEB/ 1.434e+01 3.570e-01 6.619e-02 -3.963e-02 / + CHEB/ -7.442e-01 2.621e-01 -2.369e-03 -6.021e-03 / + CHEB/ -2.557e-01 7.991e-02 5.816e-03 2.908e-03 / + CHEB/ -8.086e-02 1.350e-02 5.030e-03 4.933e-04 / + CHEB/ -1.807e-02 -3.653e-03 9.658e-04 4.965e-05 / + +! Reaction index: Chemkin #1288; RMG #102332 +! PDep reaction: PDepNetwork #171 +! Flux pairs: O2(16), C4H3O4(17879); C4H3O2(8497), C4H3O4(17879); +O2(16)+C4H3O2(8497)(+M)<=>C4H3O4(17879)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.210e+01 9.603e-01 -2.202e-01 3.859e-03 / + CHEB/ -8.698e-01 6.663e-01 2.382e-02 -5.737e-02 / + CHEB/ -3.275e-01 2.045e-01 5.491e-02 -1.006e-02 / + CHEB/ -1.273e-01 5.590e-02 3.009e-02 4.011e-03 / + CHEB/ -2.308e-02 -1.586e-02 1.360e-02 6.740e-03 / + CHEB/ 1.531e-02 -3.057e-02 1.013e-03 5.553e-03 / +DUPLICATE + +! Reaction index: Chemkin #1289; RMG #102718 +! PDep reaction: PDepNetwork #170 +! Flux pairs: O2(16), C4H3O4(17879); C4H3O2(8497), C4H3O4(17879); +O2(16)+C4H3O2(8497)(+M)<=>C4H3O4(17879)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.210e+01 9.608e-01 -2.187e-01 3.303e-03 / + CHEB/ -8.785e-01 6.778e-01 2.087e-02 -5.765e-02 / + CHEB/ -3.146e-01 1.892e-01 5.719e-02 -9.165e-03 / + CHEB/ -1.226e-01 5.188e-02 2.910e-02 4.659e-03 / + CHEB/ -2.761e-02 -1.047e-02 1.307e-02 6.201e-03 / + CHEB/ 1.044e-02 -2.568e-02 1.301e-03 5.022e-03 / +DUPLICATE + +! Reaction index: Chemkin #1290; RMG #102341 +! PDep reaction: PDepNetwork #171 +! Flux pairs: O2(16), C4H3O4(17912); C4H3O2(8497), C4H3O4(17912); +O2(16)+C4H3O2(8497)(+M)<=>C4H3O4(17912)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.129e+01 -9.008e-01 -2.284e-01 -7.555e-03 / + CHEB/ 7.073e-02 6.517e-01 5.156e-02 -5.374e-02 / + CHEB/ 1.235e-01 1.266e-01 6.528e-02 1.560e-03 / + CHEB/ 9.726e-02 2.446e-02 2.665e-02 8.594e-03 / + CHEB/ 2.130e-02 -1.586e-02 6.029e-03 6.799e-03 / + CHEB/ -8.238e-03 -2.320e-02 -4.540e-03 3.878e-03 / +DUPLICATE + +! Reaction index: Chemkin #1291; RMG #102722 +! PDep reaction: PDepNetwork #170 +! Flux pairs: O2(16), C4H3O4(17912); C4H3O2(8497), C4H3O4(17912); +O2(16)+C4H3O2(8497)(+M)<=>C4H3O4(17912)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.063e+01 -6.541e-02 -4.290e-01 1.395e-02 / + CHEB/ -6.677e-01 1.371e+00 2.558e-02 -1.134e-01 / + CHEB/ -1.849e-01 3.008e-01 1.107e-01 -2.092e-02 / + CHEB/ 4.052e-02 2.114e-02 5.009e-02 1.401e-02 / + CHEB/ 4.289e-02 -3.664e-02 1.049e-02 1.351e-02 / + CHEB/ 9.244e-03 -2.738e-02 -5.360e-03 5.007e-03 / +DUPLICATE + +! Reaction index: Chemkin #1292; RMG #103119 +! PDep reaction: PDepNetwork #174 +! Flux pairs: C4H3O4(17879), C4H3O4(17912); +C4H3O4(17879)(+M)<=>C4H3O4(17912)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.462e+00 1.246e+00 -2.456e-01 6.759e-03 / + CHEB/ 1.090e+00 1.566e+00 -1.338e-01 -7.498e-02 / + CHEB/ -5.216e-01 5.915e-01 5.113e-02 -4.123e-02 / + CHEB/ -1.775e-01 1.229e-01 4.793e-02 4.908e-03 / + CHEB/ -2.258e-02 -1.599e-02 1.503e-02 1.292e-02 / + CHEB/ 1.783e-02 -3.001e-02 -4.827e-04 5.790e-03 / + +! Reaction index: Chemkin #1293; RMG #104020 +! PDep reaction: PDepNetwork #175 +! Flux pairs: C4H3O4(17912), CO2(135); C4H3O4(17912), C3H3O2(18249); +C4H3O4(17912)(+M)<=>CO2(135)+C3H3O2(18249)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.679e-01 2.231e-01 -1.186e-01 -2.177e-02 / + CHEB/ 8.690e+00 5.652e-01 -7.344e-02 1.945e-02 / + CHEB/ -2.262e-01 3.004e-01 -6.187e-02 -1.440e-02 / + CHEB/ -1.376e-01 1.359e-01 -4.078e-03 -1.283e-02 / + CHEB/ -4.645e-02 3.113e-02 1.466e-02 -6.045e-03 / + CHEB/ -8.666e-03 -3.896e-03 1.149e-02 2.351e-04 / + +! Reaction index: Chemkin #1294; RMG #104908 +! PDep reaction: PDepNetwork #176 +! Flux pairs: C3H3O2(18249), CHO(108); C3H3O2(18249), CHCHO(58); +C3H3O2(18249)(+M)<=>CHO(108)+CHCHO(58)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.040e+01 1.998e+00 -1.165e-03 -6.552e-04 / + CHEB/ 2.383e+01 -9.144e-04 -6.356e-04 -3.561e-04 / + CHEB/ 8.776e-02 -9.904e-04 -6.889e-04 -3.865e-04 / + CHEB/ 7.923e-02 -4.575e-04 -3.183e-04 -1.787e-04 / + CHEB/ 2.371e-02 -1.974e-04 -1.374e-04 -7.721e-05 / + CHEB/ -1.446e-02 -7.246e-05 -5.048e-05 -2.841e-05 / + +! Reaction index: Chemkin #1295; RMG #104957 +! PDep reaction: PDepNetwork #306 +! Flux pairs: C3H3O2(18262), C3H3O2(18249); +C3H3O2(18262)(+M)<=>C3H3O2(18249)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.013e+00 2.474e+00 -9.139e-02 -3.316e-04 / + CHEB/ 8.425e+00 7.036e-01 -7.407e-02 -1.102e-02 / + CHEB/ -2.619e-01 3.025e-01 1.232e-02 -1.415e-02 / + CHEB/ -2.157e-01 7.696e-02 2.650e-02 -8.327e-04 / + CHEB/ -1.027e-01 4.060e-04 1.034e-02 3.773e-03 / + CHEB/ -3.176e-02 -1.073e-02 5.086e-05 2.032e-03 / + +! Reaction index: Chemkin #1296; RMG #104934 +! PDep reaction: PDepNetwork #176 +! Flux pairs: C3H3O2(18249), CHO(108); C3H3O2(18249), CH2CO(61); +C3H3O2(18249)(+M)<=>CHO(108)+CH2CO(61)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.558e+00 1.991e+00 -6.140e-03 -3.443e-03 / + CHEB/ 1.184e+01 -1.588e-04 -1.057e-04 -5.403e-05 / + CHEB/ 1.212e-01 -2.809e-03 -1.947e-03 -1.085e-03 / + CHEB/ 9.303e-02 -2.902e-04 -2.011e-04 -1.120e-04 / + CHEB/ 3.383e-02 2.937e-04 2.043e-04 1.147e-04 / + CHEB/ -7.399e-03 3.458e-04 2.400e-04 1.340e-04 / + +! Reaction index: Chemkin #1297; RMG #104945 +! PDep reaction: PDepNetwork #306 +! Flux pairs: C3H3O2(18262), CHO(108); C3H3O2(18262), CH2CO(61); +C3H3O2(18262)(+M)<=>CHO(108)+CH2CO(61)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.280e+00 1.990e+00 -6.992e-03 -3.900e-03 / + CHEB/ 1.013e+01 1.832e-03 1.274e-03 7.122e-04 / + CHEB/ 6.822e-02 -9.808e-04 -6.726e-04 -3.661e-04 / + CHEB/ -8.215e-02 1.919e-03 1.324e-03 7.322e-04 / + CHEB/ -6.844e-02 1.318e-03 9.110e-04 5.048e-04 / + CHEB/ -3.304e-02 7.129e-04 4.919e-04 2.715e-04 / + +! Reaction index: Chemkin #1298; RMG #1520 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(193), H(19); CH2CHO(193), CH2CO(61); +CH2CHO(193)(+M)<=>H(19)+CH2CO(61)(+M) 1.430e+15 -0.150 45.600 + + LOW/ 6.000e+29 -3.800 43.424 / + TROE/ 9.850e-01 393 9.8e+09 5e+09 / + +! Reaction index: Chemkin #1299; RMG #1521 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(193), CO(71); CH2CHO(193), R1_44(29); +CH2CHO(193)(+M)<=>CO(71)+R1_44(29)(+M) 2.930e+12 0.290 40.300 + + LOW/ 9.520e+33 -5.070 41.300 / + TROE/ 7.130e-17 1.15e+03 4.99e+09 1.79e+09 / + +! Reaction index: Chemkin #1300; RMG #1523 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(193), CH2CO(61); O2(16), hydroperoxyl(17); +O2(16)+CH2CHO(193)<=>hydroperoxyl(17)+CH2CO(61) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 1.880e+05 2.370 23.730 / + PLOG/ 0.100000 1.880e+05 2.370 27.370 / + PLOG/ 1.000000 2.510e+05 2.330 23.800 / + PLOG/ 10.000000 7.050e+07 1.630 25.290 / + +! Reaction index: Chemkin #1301; RMG #1524 +! Library reaction: CurranPentane +! Flux pairs: CH2CHO(193), CH2O(115); O2(16), OH(18); O2(16), CO(71); +O2(16)+CH2CHO(193)=>OH(18)+CO(71)+CH2O(115) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 2.680e+17 -1.840 6.530 / + PLOG/ 0.100000 1.520e+20 -2.580 8.980 / + PLOG/ 1.000000 1.650e+19 -2.220 10.340 / + PLOG/ 10.000000 8.953e+13 -0.600 10.120 / + +! Reaction index: Chemkin #1302; RMG #4384 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CHO(193), CHO(108); H(19), R1_44(29); +H(19)+CH2CHO(193)<=>CHO(108)+R1_44(29) 2.200000e+13 0.000 0.000 + +! Reaction index: Chemkin #1303; RMG #4385 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CHO(193), CH2CO(61); H(19), H2(63); +H(19)+CH2CHO(193)<=>H2(63)+CH2CO(61) 1.100000e+13 0.000 0.000 + +! Reaction index: Chemkin #1304; RMG #4388 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CHO(193), CH2CO(61); OH(18), H2O(147); +OH(18)+CH2CHO(193)<=>H2O(147)+CH2CO(61) 1.200000e+13 0.000 0.000 + +! Reaction index: Chemkin #1305; RMG #4443 +! Library reaction: NOx2018 +! Flux pairs: C2H5(35), CH2CHO(193); CHO(108), R1_44(29); +CHO(108)+C2H5(35)<=>R1_44(29)+CH2CHO(193) 1.000e+00 0.000 0.000 + PLOG/ 0.001000 9.200e+17 -1.299 2.505 / + PLOG/ 0.010000 1.100e+18 -1.321 2.569 / + PLOG/ 0.100000 5.700e+18 -1.518 3.185 / + PLOG/ 1.000000 6.500e+21 -2.352 6.023 / + PLOG/ 10.000000 1.900e+25 -3.249 10.576 / + PLOG/ 100.000000 6.500e+22 -2.443 12.647 / + +! Reaction index: Chemkin #1306; RMG #4501 +! Library reaction: NOx2018 +! Flux pairs: C2H4O1-2(149), H(19); C2H4O1-2(149), CH2CHO(193); +C2H4O1-2(149)<=>H(19)+CH2CHO(193) 1.800000e+13 0.200 71.780 + +! Reaction index: Chemkin #1307; RMG #4531 +! Library reaction: NOx2018 +! Flux pairs: CH2CHO(193), CO(71); H(19), H(19); H(19), R1_44(29); +H(19)+CH2CHO(193)<=>H(19)+CO(71)+R1_44(29) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 1.100e+27 -3.408 23.047 / + PLOG/ 0.100000 1.500e+28 -3.716 23.989 / + PLOG/ 1.000000 1.100e+32 -4.773 27.620 / + PLOG/ 10.000000 1.700e+35 -5.573 32.381 / + PLOG/ 100.000000 4.500e+30 -4.166 33.356 / + +! Reaction index: Chemkin #1308; RMG #4535 +! Library reaction: NOx2018 +! Flux pairs: CH2CHO(193), CH2O(115); hydroperoxyl(17), OH(18); hydroperoxyl(17), CHO(108); +hydroperoxyl(17)+CH2CHO(193)<=>OH(18)+CHO(108)+CH2O(115) 3.100000e+13 0.000 0.000 + +! Reaction index: Chemkin #1309; RMG #5545 +! Library reaction: JetSurF2.0 +! Flux pairs: c-C4H5(74), CH2CHO(193); O2(16), CH2CO(61); +O2(16)+c-C4H5(74)<=>CH2CO(61)+CH2CHO(193) 4.800000e+11 0.000 19.000 + +! Reaction index: Chemkin #1310; RMG #13558 +! Library reaction: restart_edge +! Flux pairs: PB10(22), CH2CHO(193); PB10(22), C#CCCCC(59); +PB10(22)(+M)=>CH2CHO(193)+C#CCCCC(59)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.101e+00 2.981e-01 -4.958e-01 -1.664e-02 / + CHEB/ 1.502e+01 9.382e-01 1.272e-01 -6.334e-02 / + CHEB/ -5.344e-01 4.133e-01 1.364e-01 -1.479e-02 / + CHEB/ -3.642e-01 1.588e-01 6.895e-02 1.151e-02 / + CHEB/ -1.728e-01 1.293e-02 2.945e-02 1.515e-02 / + CHEB/ -6.568e-02 -3.100e-02 7.497e-03 1.047e-02 / + +! Reaction index: Chemkin #1311; RMG #16708 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+2BF_radical_2(6)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1312; RMG #16711 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+2BF_radical_1(4)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1313; RMG #16714 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+2BF_radical_3(8)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1314; RMG #16717 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+2BF_radical_0(2)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1315; RMG #16720 +! Library reaction: restart_edge +! Flux pairs: C8H11O(10), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C8H11O(10)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1316; RMG #16723 +! Library reaction: restart_edge +! Flux pairs: C8H11O(12), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C8H11O(12)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1317; RMG #16726 +! Library reaction: restart_edge +! Flux pairs: C8H11O(14), 2BF(1); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C8H11O(14)<=>CH2CO(61)+2BF(1) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1318; RMG #71026 +! Library reaction: restart_edge +! Flux pairs: CH2CHO(193), CH2CO(61); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +R1_44(29)+CH2CHO(193)<=>P1_44(83)+CH2CO(61) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1319; RMG #71213 +! Library reaction: restart_edge +! Flux pairs: CH2CHO(193), CH2CO(61); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CHO(108)+CH2CHO(193)<=>CH2O(115)+CH2CO(61) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1320; RMG #71267 +! Library reaction: restart_edge +! Flux pairs: C4H3O2(97), C4H4O2(128); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R +CH2CHO(193)+C4H3O2(97)<=>CH2CO(61)+C4H4O2(128) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1321; RMG #71270 +! Library reaction: restart_edge +! Flux pairs: C4H3O2(126), C4H4O2(128); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C4H3O2(126)<=>CH2CO(61)+C4H4O2(128) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1322; RMG #71302 +! Library reaction: restart_edge +! Flux pairs: C6H7O(39), C6H8O(137); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C6H7O(39)<=>CH2CO(61)+C6H8O(137) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1323; RMG #71303 +! Library reaction: restart_edge +! Flux pairs: C6H7O(36), C6H8O(137); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C6H7O(36)<=>CH2CO(61)+C6H8O(137) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1324; RMG #95456 +! Template reaction: Disproportionation +! Flux pairs: CH2CHO(193), CH2CO(61); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R +hydroperoxyl(17)+CH2CHO(193)<=>H2O2(54)+CH2CO(61) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1325; RMG #104909 +! PDep reaction: PDepNetwork #176 +! Flux pairs: C3H3O2(18249), CO(71); C3H3O2(18249), CH2CHO(193); +C3H3O2(18249)(+M)<=>CO(71)+CH2CHO(193)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.492e+00 1.532e+00 -1.853e-01 -3.573e-02 / + CHEB/ 3.309e+00 4.388e-01 1.515e-01 1.659e-02 / + CHEB/ -3.368e-01 -1.509e-02 7.373e-03 5.264e-03 / + CHEB/ 5.755e-04 -2.918e-03 -2.515e-03 5.034e-04 / + CHEB/ 3.702e-02 -1.982e-03 1.963e-03 6.404e-04 / + CHEB/ 2.447e-03 7.678e-03 1.092e-04 -1.160e-04 / + +! Reaction index: Chemkin #1326; RMG #104952 +! PDep reaction: PDepNetwork #306 +! Flux pairs: C3H3O2(18262), CO(71); C3H3O2(18262), CH2CHO(193); +C3H3O2(18262)(+M)<=>CO(71)+CH2CHO(193)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.678e+00 1.708e+00 -9.949e-02 -2.213e-02 / + CHEB/ 1.127e+00 3.211e-01 9.241e-02 1.207e-02 / + CHEB/ -1.615e-01 -2.970e-02 2.705e-03 5.678e-03 / + CHEB/ -8.209e-02 -3.421e-03 3.522e-04 1.458e-03 / + CHEB/ -5.600e-02 -1.338e-03 4.517e-04 6.766e-04 / + CHEB/ -2.626e-02 -6.738e-04 -2.866e-04 3.511e-05 / + +! Reaction index: Chemkin #1327; RMG #104962 +! PDep reaction: PDepNetwork #306 +! Flux pairs: C3H3O2(18262), CHO(108); C3H3O2(18262), CHCHO(58); +C3H3O2(18262)(+M)<=>CHO(108)+CHCHO(58)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.834e+01 1.948e+00 -3.496e-02 -1.852e-02 / + CHEB/ 2.202e+01 4.307e-02 2.856e-02 1.455e-02 / + CHEB/ -3.109e-02 -4.614e-03 -2.777e-03 -1.113e-03 / + CHEB/ -1.273e-01 3.345e-04 1.805e-04 5.200e-05 / + CHEB/ -9.337e-02 -3.617e-04 -2.184e-04 -8.905e-05 / + CHEB/ -4.587e-02 5.569e-04 3.601e-04 1.741e-04 / + +! Reaction index: Chemkin #1328; RMG #104979 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); CHCHO(58), CH2CHO(193); +! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] +! Euclidian distance = 1.0 +! family: H_Abstraction +hydroperoxyl(17)+CHCHO(58)<=>O2(16)+CH2CHO(193) 4.949747e+10 0.000 -1.637 + +! Reaction index: Chemkin #1329; RMG #104981 +! PDep reaction: PDepNetwork #308 +! Flux pairs: CH2CHO(193), H(19); CH2CHO(193), CHCHO(58); +CH2CHO(193)(+M)<=>H(19)+CHCHO(58)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.387e+01 1.900e+00 -6.425e-02 -3.085e-02 / + CHEB/ 2.612e+01 9.441e-02 5.910e-02 2.661e-02 / + CHEB/ -2.149e-01 3.496e-03 3.605e-03 3.103e-03 / + CHEB/ -9.181e-02 -3.652e-03 -2.246e-03 -9.373e-04 / + CHEB/ -2.498e-02 -2.210e-03 -1.523e-03 -8.306e-04 / + CHEB/ 3.358e-04 -8.780e-04 -6.279e-04 -3.694e-04 / + +! Reaction index: Chemkin #1330; RMG #105317 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); CHCHO(58), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +CHCHO(58)+PB8(20)<=>CH2CHO(193)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1331; RMG #105319 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); CHCHO(58), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHCHO(58)+PB9(21)<=>CH2CHO(193)+2BF(1) 1.547936e+12 0.025 0.000 + +! Reaction index: Chemkin #1332; RMG #105321 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); CHCHO(58), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHCHO(58)+PB10(22)<=>CH2CHO(193)+2BF(1) 1.547936e+12 0.025 0.000 + +! Reaction index: Chemkin #1333; RMG #21849 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C8H10O(5303); +C8H10O(38)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.862e+01 -1.647e+00 -9.781e-02 -9.002e-02 / + CHEB/ 2.385e+01 2.034e+00 -2.844e-01 1.494e-02 / + CHEB/ 4.966e-01 4.591e-01 -5.737e-02 -1.485e-02 / + CHEB/ -5.213e-01 -7.233e-02 1.171e-01 1.646e-02 / + CHEB/ -2.237e-01 9.210e-02 4.809e-02 -5.196e-03 / + CHEB/ -3.935e-02 1.006e-01 -2.408e-02 -5.131e-03 / + +! Reaction index: Chemkin #1334; RMG #35634 +! Library reaction: restart_edge +! Flux pairs: C8H10O(106), C8H10O(5303); +C8H10O(106)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.070e+00 -1.524e-01 -2.259e-01 -6.182e-02 / + CHEB/ 1.337e+01 6.066e-01 4.301e-02 8.353e-03 / + CHEB/ -2.658e-01 2.662e-01 -3.445e-02 2.742e-03 / + CHEB/ -2.106e-01 2.011e-01 -3.441e-03 -7.382e-03 / + CHEB/ -1.409e-01 1.166e-01 1.578e-02 -4.410e-03 / + CHEB/ -8.734e-02 4.044e-02 1.250e-02 -2.457e-03 / + +! Reaction index: Chemkin #1335; RMG #35680 +! Library reaction: restart_edge +! Flux pairs: C8H10O(107), C8H10O(5303); +C8H10O(107)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.118e+00 9.988e-01 3.882e-02 -8.084e-02 / + CHEB/ 1.163e+01 9.783e-02 5.407e-02 8.429e-02 / + CHEB/ -3.853e-01 2.295e-01 -9.212e-02 2.135e-02 / + CHEB/ -3.547e-01 2.225e-01 -2.811e-02 -1.123e-02 / + CHEB/ -2.288e-01 1.001e-01 9.869e-03 -3.765e-03 / + CHEB/ -1.067e-01 2.186e-02 5.942e-03 5.085e-04 / + +! Reaction index: Chemkin #1336; RMG #40846 +! Library reaction: restart_edge +! Flux pairs: C8H10O(110), C8H10O(5303); +C8H10O(110)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.297e+01 -1.171e+00 -1.228e-01 -9.247e-02 / + CHEB/ 1.834e+01 7.098e-01 -1.543e-02 1.156e-01 / + CHEB/ -4.940e-02 3.738e-01 -1.214e-01 -2.013e-02 / + CHEB/ -2.275e-01 2.438e-01 1.578e-02 -2.151e-02 / + CHEB/ -1.124e-01 9.187e-02 2.869e-02 8.576e-03 / + CHEB/ -6.452e-02 2.925e-02 -4.505e-03 5.768e-03 / + +! Reaction index: Chemkin #1337; RMG #58316 +! Library reaction: restart_edge +! Flux pairs: C8H10O(111), C8H10O(5303); +C8H10O(111)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.052e+01 6.844e-01 -3.027e-02 -1.174e-01 / + CHEB/ 1.628e+01 4.240e-01 8.250e-02 9.470e-02 / + CHEB/ -2.964e-01 2.838e-01 -8.187e-02 -7.811e-03 / + CHEB/ -4.086e-01 1.968e-01 1.911e-02 -6.724e-03 / + CHEB/ -2.415e-01 5.602e-02 3.205e-02 1.377e-02 / + CHEB/ -1.099e-01 -1.188e-05 1.740e-03 8.019e-03 / + +! Reaction index: Chemkin #1338; RMG #58495 +! Library reaction: restart_edge +! Flux pairs: C8H10O(143), C8H10O(5303); +C8H10O(143)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.327e+01 -1.988e+00 -2.658e-01 2.802e-02 / + CHEB/ 2.723e+01 1.416e+00 -1.333e-01 4.194e-02 / + CHEB/ -4.566e-01 5.312e-01 -3.592e-03 -3.914e-02 / + CHEB/ -3.756e-01 1.873e-01 6.555e-02 -8.418e-03 / + CHEB/ -1.507e-01 5.916e-02 2.925e-02 3.361e-03 / + CHEB/ -7.486e-02 2.523e-02 -2.834e-03 1.201e-03 / + +! Reaction index: Chemkin #1339; RMG #58813 +! Library reaction: restart_edge +! Flux pairs: C8H10O(145), C8H10O(5303); +C8H10O(145)(+M)=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.908e+00 -4.040e-01 -1.630e-01 -9.358e-03 / + CHEB/ 1.472e+00 1.122e+00 -7.446e-02 4.358e-02 / + CHEB/ -2.334e-01 4.053e-01 -8.538e-03 -4.039e-02 / + CHEB/ -2.938e-01 1.939e-01 4.126e-02 -3.977e-03 / + CHEB/ -1.327e-01 9.544e-02 1.751e-02 2.844e-03 / + CHEB/ -7.497e-02 3.727e-02 4.134e-03 -4.092e-03 / + +! Reaction index: Chemkin #1340; RMG #105581 +! PDep reaction: PDepNetwork #310 +! Flux pairs: C8H10O(5303), C8H10O(17477); +C8H10O(5303)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.968e+00 -3.200e-01 -3.453e-01 1.232e-04 / + CHEB/ 5.124e+00 1.321e+00 -2.512e-02 -5.400e-02 / + CHEB/ -6.405e-01 3.015e-01 5.452e-02 1.253e-02 / + CHEB/ -3.855e-01 5.686e-02 3.744e-02 7.855e-03 / + CHEB/ -2.207e-01 3.489e-02 2.406e-02 1.680e-03 / + CHEB/ -1.505e-01 2.554e-02 1.012e-02 2.398e-03 / + +! Reaction index: Chemkin #1341; RMG #105562 +! PDep reaction: PDepNetwork #310 +! Flux pairs: C8H10O(5303), C8H10O(17552); +C8H10O(5303)(+M)<=>C8H10O(17552)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.806e+00 1.360e+00 -2.752e-01 -8.785e-03 / + CHEB/ 4.214e+00 9.878e-01 6.318e-02 -8.509e-02 / + CHEB/ -6.142e-01 2.146e-01 1.033e-01 -8.504e-03 / + CHEB/ -3.789e-01 4.123e-02 5.549e-02 4.163e-03 / + CHEB/ -2.608e-01 2.284e-02 2.672e-02 4.461e-03 / + CHEB/ -1.629e-01 1.124e-02 9.573e-03 6.438e-03 / + +! Reaction index: Chemkin #1342; RMG #101076 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(5303); +C8H10O(17651)(+M)<=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.483e+00 1.990e+00 -2.941e-01 -4.946e-02 / + CHEB/ -7.837e-01 8.262e-01 2.174e-01 -6.504e-02 / + CHEB/ -6.802e-01 4.860e-02 1.102e-01 1.843e-02 / + CHEB/ -4.567e-01 4.128e-02 1.852e-02 2.513e-02 / + CHEB/ -2.923e-01 8.592e-02 -8.954e-04 1.245e-02 / + CHEB/ -1.683e-01 4.538e-02 4.578e-03 9.087e-04 / + +! Reaction index: Chemkin #1343; RMG #105583 +! PDep reaction: PDepNetwork #310 +! Flux pairs: C8H10O(5303), C8H10O(17671); +C8H10O(5303)(+M)<=>C8H10O(17671)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.718e+00 7.851e-02 -3.856e-01 -2.044e-02 / + CHEB/ 5.644e+00 1.675e+00 -1.712e-02 -7.998e-02 / + CHEB/ -6.873e-01 3.491e-01 9.642e-02 -8.960e-03 / + CHEB/ -4.135e-01 1.521e-02 6.916e-02 5.601e-04 / + CHEB/ -2.260e-01 7.376e-03 3.193e-02 5.472e-03 / + CHEB/ -1.571e-01 2.263e-02 8.826e-03 5.513e-03 / + +! Reaction index: Chemkin #1344; RMG #101863 +! PDep reaction: PDepNetwork #168 +! Flux pairs: C8H10O(17754), C8H10O(5303); +C8H10O(17754)(+M)<=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.588e+00 -6.966e-01 -5.922e-01 -3.816e-02 / + CHEB/ 4.649e+00 2.370e+00 7.168e-03 -1.175e-01 / + CHEB/ -7.477e-01 2.504e-01 1.600e-01 -6.267e-03 / + CHEB/ -5.255e-01 -4.986e-02 7.083e-02 1.300e-02 / + CHEB/ -2.671e-01 4.759e-02 2.633e-02 8.074e-03 / + CHEB/ -1.474e-01 6.315e-02 1.272e-02 4.516e-03 / + +! Reaction index: Chemkin #1345; RMG #102590 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(5303); +C8H10O(17723)(+M)<=>C8H10O(5303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.452e+00 9.191e-01 -4.632e-01 -3.819e-02 / + CHEB/ 1.303e-02 1.525e+00 1.849e-01 -9.201e-02 / + CHEB/ -7.527e-01 1.056e-01 1.508e-01 7.769e-03 / + CHEB/ -5.451e-01 -1.337e-02 2.923e-02 3.277e-02 / + CHEB/ -2.843e-01 9.060e-02 -7.076e-03 1.384e-02 / + CHEB/ -1.385e-01 7.566e-02 5.435e-03 -4.065e-03 / + +! Reaction index: Chemkin #1346; RMG #52738 +! Library reaction: restart_edge +! Flux pairs: C6H8O(136), C6H8O(12833); +C6H8O(136)(+M)=>C6H8O(12833)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.302e+01 3.097e-01 -4.379e-02 3.394e-04 / + CHEB/ 2.246e+01 5.453e-01 -6.868e-02 -1.785e-03 / + CHEB/ -4.933e-01 3.677e-01 -2.770e-02 -5.661e-03 / + CHEB/ -2.845e-01 1.797e-01 6.118e-03 -5.892e-03 / + CHEB/ -1.354e-01 5.174e-02 1.737e-02 -2.321e-03 / + CHEB/ -5.113e-02 -2.750e-03 1.159e-02 1.262e-03 / + +! Reaction index: Chemkin #1347; RMG #105837 +! PDep reaction: PDepNetwork #311 +! Flux pairs: C6H8O(12833), C6H8O(18483); +C6H8O(12833)(+M)<=>C6H8O(18483)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.644e+00 2.270e+00 -5.122e-02 2.794e-04 / + CHEB/ -8.123e-01 4.777e-01 -7.749e-02 -1.901e-03 / + CHEB/ -4.171e-01 3.239e-01 -3.402e-02 -7.129e-03 / + CHEB/ -2.369e-01 1.655e-01 5.691e-04 -7.620e-03 / + CHEB/ -1.182e-01 5.835e-02 1.321e-02 -3.745e-03 / + CHEB/ -5.120e-02 9.831e-03 1.008e-02 2.267e-04 / + +! Reaction index: Chemkin #1348; RMG #41195 +! Library reaction: restart_edge +! Flux pairs: R1_44(29), C6H8O(9892); C5H5O(25), C6H8O(9892); +R1_44(29)+C5H5O(25)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.097e+01 -1.354e+00 -2.871e-01 -2.053e-02 / + CHEB/ 2.655e-01 1.185e+00 -1.486e-01 -1.274e-03 / + CHEB/ -4.590e-01 4.927e-01 -2.056e-02 -3.264e-02 / + CHEB/ -3.806e-01 1.262e-01 3.498e-02 -1.109e-02 / + CHEB/ -1.670e-01 -1.326e-02 1.623e-02 2.764e-03 / + CHEB/ -4.110e-02 -3.000e-02 -4.051e-03 2.574e-03 / + +! Reaction index: Chemkin #1349; RMG #53265 +! Library reaction: restart_edge +! Flux pairs: C6H8O(86), C6H8O(9892); +C6H8O(86)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.693e+00 1.722e+00 -1.674e-01 -7.075e-02 / + CHEB/ 1.036e+01 -1.834e-01 -1.021e-01 -3.529e-02 / + CHEB/ -3.686e+00 6.690e-03 7.176e-03 5.616e-03 / + CHEB/ -1.085e+00 3.967e-02 2.265e-02 8.133e-03 / + CHEB/ -2.467e-01 1.927e-02 1.039e-02 3.282e-03 / + CHEB/ -3.888e-02 1.012e-02 5.573e-03 1.957e-03 / + +! Reaction index: Chemkin #1350; RMG #53290 +! Library reaction: restart_edge +! Flux pairs: C6H8O(88), C6H8O(9892); +C6H8O(88)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.500e+01 1.698e+00 -1.799e-01 -7.419e-02 / + CHEB/ 1.523e+01 -2.085e-01 -1.139e-01 -3.778e-02 / + CHEB/ -3.225e+00 9.241e-03 9.567e-03 7.146e-03 / + CHEB/ -9.810e-01 4.791e-02 2.706e-02 9.463e-03 / + CHEB/ -2.877e-01 2.182e-02 1.137e-02 3.233e-03 / + CHEB/ -9.492e-02 8.792e-03 4.798e-03 1.661e-03 / + +! Reaction index: Chemkin #1351; RMG #53315 +! Library reaction: restart_edge +! Flux pairs: C6H8O(89), C6H8O(9892); +C6H8O(89)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.524e+01 1.671e+00 -1.931e-01 -7.750e-02 / + CHEB/ 2.452e+01 -2.368e-01 -1.268e-01 -4.019e-02 / + CHEB/ -3.447e+00 1.078e-02 1.168e-02 8.727e-03 / + CHEB/ -8.815e-01 5.620e-02 3.165e-02 1.094e-02 / + CHEB/ -1.151e-01 2.412e-02 1.239e-02 3.343e-03 / + CHEB/ -9.616e-03 6.345e-03 3.630e-03 1.401e-03 / + +! Reaction index: Chemkin #1352; RMG #53340 +! Library reaction: restart_edge +! Flux pairs: C6H8O(90), C6H8O(9892); +C6H8O(90)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.470e+01 1.698e+00 -1.797e-01 -7.412e-02 / + CHEB/ 1.492e+01 -2.079e-01 -1.136e-01 -3.772e-02 / + CHEB/ -3.214e+00 9.145e-03 9.493e-03 7.106e-03 / + CHEB/ -1.002e+00 4.774e-02 2.697e-02 9.435e-03 / + CHEB/ -2.922e-01 2.175e-02 1.134e-02 3.233e-03 / + CHEB/ -8.920e-02 8.835e-03 4.821e-03 1.667e-03 / + +! Reaction index: Chemkin #1353; RMG #53365 +! Library reaction: restart_edge +! Flux pairs: C6H8O(93), C6H8O(9892); +C6H8O(93)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.557e+01 1.633e+00 -2.205e-01 -9.291e-02 / + CHEB/ 1.548e+01 -2.714e-01 -1.505e-01 -5.195e-02 / + CHEB/ -3.288e+00 -3.307e-02 -1.539e-02 -2.906e-03 / + CHEB/ -9.933e-01 3.152e-02 1.746e-02 5.652e-03 / + CHEB/ -2.892e-01 2.447e-02 1.312e-02 4.096e-03 / + CHEB/ -1.045e-01 1.949e-02 1.117e-02 4.239e-03 / + +! Reaction index: Chemkin #1354; RMG #53390 +! Library reaction: restart_edge +! Flux pairs: C6H8O(95), C6H8O(9892); +C6H8O(95)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.186e+01 1.565e+00 -2.345e-01 -8.124e-02 / + CHEB/ 2.873e+01 -4.210e-01 -2.022e-01 -5.026e-02 / + CHEB/ -3.464e+00 -8.144e-02 -3.044e-02 -1.233e-03 / + CHEB/ -1.040e+00 6.132e-02 2.882e-02 5.147e-03 / + CHEB/ -2.455e-01 6.974e-02 2.888e-02 2.440e-03 / + CHEB/ -4.911e-02 3.593e-02 1.736e-02 3.888e-03 / + +! Reaction index: Chemkin #1355; RMG #53415 +! Library reaction: restart_edge +! Flux pairs: C6H8O(113), C6H8O(9892); +C6H8O(113)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.642e+01 1.523e+00 -2.697e-01 -1.003e-01 / + CHEB/ 2.035e+01 -8.021e-02 -2.951e-02 -9.771e-05 / + CHEB/ -2.563e+00 1.620e-01 8.926e-02 2.999e-02 / + CHEB/ -6.875e-01 3.844e-02 1.366e-02 -1.847e-03 / + CHEB/ -2.796e-01 -5.891e-02 -2.538e-02 -2.484e-03 / + CHEB/ -1.503e-01 -7.048e-03 2.359e-03 5.401e-03 / + +! Reaction index: Chemkin #1356; RMG #53440 +! Library reaction: restart_edge +! Flux pairs: C6H8O(137), C6H8O(9892); +C6H8O(137)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.420e+00 -6.009e-02 -1.849e-01 -5.203e-02 / + CHEB/ 1.431e+01 5.509e-01 3.053e-02 2.571e-02 / + CHEB/ -1.642e-01 2.270e-01 -5.642e-02 3.837e-04 / + CHEB/ -2.051e-01 1.654e-01 -1.633e-02 -6.965e-03 / + CHEB/ -1.326e-01 9.631e-02 1.182e-02 -2.352e-03 / + CHEB/ -7.404e-02 3.514e-02 1.299e-02 -5.795e-04 / + +! Reaction index: Chemkin #1357; RMG #53493 +! Library reaction: restart_edge +! Flux pairs: C6H8O(138), C6H8O(9892); +C6H8O(138)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.893e+00 1.281e+00 3.309e-02 -8.900e-02 / + CHEB/ 1.131e+01 -5.014e-02 1.365e-01 5.566e-02 / + CHEB/ -8.594e-02 1.773e-01 -1.095e-01 1.590e-02 / + CHEB/ -2.544e-01 2.585e-01 -6.192e-02 -2.423e-02 / + CHEB/ -2.033e-01 1.441e-01 -1.983e-03 -1.615e-02 / + CHEB/ -9.484e-02 3.116e-02 6.461e-03 1.932e-03 / + +! Reaction index: Chemkin #1358; RMG #54095 +! Library reaction: restart_edge +! Flux pairs: C6H8O(139), C6H8O(9892); +C6H8O(139)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.170e+00 1.419e+00 7.455e-02 -6.086e-02 / + CHEB/ 2.217e+00 2.947e-02 -1.665e-02 4.477e-02 / + CHEB/ -1.726e-02 3.808e-01 -1.201e-01 8.448e-03 / + CHEB/ -2.753e-01 2.052e-01 -3.599e-02 -3.699e-02 / + CHEB/ -8.827e-02 2.986e-02 2.863e-02 2.048e-04 / + CHEB/ -1.689e-03 -6.463e-02 1.573e-02 1.810e-02 / + +! Reaction index: Chemkin #1359; RMG #55825 +! Library reaction: restart_edge +! Flux pairs: C6H8O(140), C6H8O(9892); +C6H8O(140)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.870e+00 1.498e+00 8.485e-02 -4.575e-02 / + CHEB/ 3.326e+00 -1.844e-01 -1.426e-03 1.332e-02 / + CHEB/ 2.308e-01 3.947e-01 -1.137e-01 2.438e-02 / + CHEB/ -3.553e-01 2.620e-01 -4.865e-02 -3.034e-02 / + CHEB/ -1.491e-01 5.742e-02 1.099e-02 -1.419e-02 / + CHEB/ 1.645e-02 -2.659e-02 1.422e-02 1.580e-02 / + +! Reaction index: Chemkin #1360; RMG #56186 +! Library reaction: restart_edge +! Flux pairs: C6H8O(142), C6H8O(9892); +C6H8O(142)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.287e+00 1.530e+00 8.397e-02 -4.059e-02 / + CHEB/ 3.799e+00 -2.458e-01 9.070e-03 3.882e-03 / + CHEB/ 3.801e-01 3.776e-01 -1.136e-01 2.604e-02 / + CHEB/ -3.272e-01 2.905e-01 -5.182e-02 -2.514e-02 / + CHEB/ -2.079e-01 6.204e-02 9.450e-03 -1.803e-02 / + CHEB/ -2.319e-02 -2.315e-02 1.149e-02 1.358e-02 / + +! Reaction index: Chemkin #1361; RMG #57120 +! Library reaction: restart_edge +! Flux pairs: C6H8O(144), C6H8O(9892); +C6H8O(144)(+M)=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.408e+00 1.297e+00 2.355e-03 -7.101e-02 / + CHEB/ 3.771e+00 1.056e-01 1.114e-01 4.207e-02 / + CHEB/ 2.314e-01 2.656e-01 -1.489e-01 1.894e-02 / + CHEB/ -3.309e-01 2.741e-01 -5.455e-02 -3.450e-02 / + CHEB/ -2.016e-01 8.134e-02 2.075e-02 -1.029e-02 / + CHEB/ -3.951e-02 -3.438e-02 1.238e-02 1.488e-02 / + +! Reaction index: Chemkin #1362; RMG #107060 +! PDep reaction: PDepNetwork #322 +! Flux pairs: C8H10O(18188), C8H10O(17477); +C8H10O(18188)(+M)<=>C8H10O(17477)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.210e+00 -1.544e+00 -4.924e-01 -8.404e-03 / + CHEB/ 6.721e+00 1.946e+00 -1.166e-01 -5.399e-02 / + CHEB/ -8.254e-01 3.286e-01 6.129e-02 6.332e-03 / + CHEB/ -5.065e-01 -2.459e-02 5.218e-02 1.046e-02 / + CHEB/ -2.122e-01 1.718e-02 2.313e-02 7.180e-03 / + CHEB/ -1.245e-01 4.844e-02 8.454e-03 9.254e-04 / + +! Reaction index: Chemkin #1363; RMG #107059 +! PDep reaction: PDepNetwork #322 +! Flux pairs: C8H10O(18188), C8H10O(17552); +C8H10O(18188)(+M)<=>C8H10O(17552)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.801e+00 7.172e-02 -4.058e-01 -1.937e-02 / + CHEB/ 5.968e+00 1.596e+00 -3.023e-02 -7.958e-02 / + CHEB/ -7.154e-01 2.659e-01 9.479e-02 -6.754e-03 / + CHEB/ -5.097e-01 -2.401e-02 6.435e-02 5.801e-03 / + CHEB/ -2.674e-01 4.235e-03 2.678e-02 8.591e-03 / + CHEB/ -1.431e-01 2.837e-02 7.666e-03 5.565e-03 / + +! Reaction index: Chemkin #1364; RMG #105409 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(18188); +C8H10O(17651)(+M)<=>C8H10O(18188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.333e+00 8.450e-01 -4.862e-01 -3.854e-02 / + CHEB/ 9.832e-02 1.492e+00 1.528e-01 -1.010e-01 / + CHEB/ -7.375e-01 2.109e-02 1.476e-01 1.143e-02 / + CHEB/ -5.031e-01 -4.668e-02 2.441e-02 3.615e-02 / + CHEB/ -2.605e-01 9.039e-02 -7.420e-03 1.407e-02 / + CHEB/ -1.326e-01 8.138e-02 6.996e-03 -4.249e-03 / + +! Reaction index: Chemkin #1365; RMG #107062 +! PDep reaction: PDepNetwork #322 +! Flux pairs: C8H10O(18188), C8H10O(17671); +C8H10O(18188)(+M)<=>C8H10O(17671)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.407e-01 -1.105e+00 -5.381e-01 -2.398e-02 / + CHEB/ 7.032e+00 2.299e+00 -8.964e-02 -8.601e-02 / + CHEB/ -8.736e-01 3.391e-01 1.152e-01 -1.266e-02 / + CHEB/ -5.063e-01 -7.708e-02 7.406e-02 1.029e-02 / + CHEB/ -2.120e-01 3.486e-04 2.371e-02 1.055e-02 / + CHEB/ -1.331e-01 5.239e-02 9.416e-03 2.075e-03 / + +! Reaction index: Chemkin #1366; RMG #105483 +! PDep reaction: PDepNetwork #168 +! Flux pairs: C8H10O(17754), C8H10O(18188); +C8H10O(17754)(+M)<=>C8H10O(18188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.954e-01 -1.734e+00 -7.661e-01 -4.278e-02 / + CHEB/ 5.716e+00 2.947e+00 -2.173e-02 -1.323e-01 / + CHEB/ -8.598e-01 1.874e-01 1.759e-01 7.800e-04 / + CHEB/ -5.735e-01 -1.257e-01 6.699e-02 2.154e-02 / + CHEB/ -2.359e-01 5.711e-02 2.546e-02 9.221e-03 / + CHEB/ -1.136e-01 9.672e-02 1.897e-02 1.857e-03 / + +! Reaction index: Chemkin #1367; RMG #105520 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(18188); +C8H10O(17723)(+M)<=>C8H10O(18188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.465e+00 -1.111e-01 -6.703e-01 -2.984e-02 / + CHEB/ 7.593e-01 2.156e+00 1.636e-01 -1.350e-01 / + CHEB/ -8.195e-01 3.306e-02 1.874e-01 1.239e-02 / + CHEB/ -5.742e-01 -9.198e-02 2.364e-02 4.410e-02 / + CHEB/ -2.447e-01 1.113e-01 -1.108e-02 1.115e-02 / + CHEB/ -1.029e-01 1.154e-01 1.332e-02 -8.987e-03 / + +! Reaction index: Chemkin #1368; RMG #105563 +! PDep reaction: PDepNetwork #310 +! Flux pairs: C8H10O(5303), C8H10O(18188); +C8H10O(5303)(+M)<=>C8H10O(18188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.339e+00 7.599e-01 -1.813e-01 1.101e-02 / + CHEB/ 4.318e+00 1.148e+00 -2.275e-01 -2.868e-03 / + CHEB/ -7.356e-01 5.056e-01 -3.864e-02 -1.511e-02 / + CHEB/ -4.033e-01 1.147e-01 2.964e-02 -5.967e-04 / + CHEB/ -2.303e-01 8.513e-03 1.938e-02 7.771e-03 / + CHEB/ -1.477e-01 7.567e-03 6.437e-03 2.943e-03 / + +! Reaction index: Chemkin #1369; RMG #1522 +! Library reaction: CurranPentane +! Flux pairs: O2(16), O2CH2CHO(248); CH2CHO(193), O2CH2CHO(248); +O2(16)+CH2CHO(193)<=>O2CH2CHO(248) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 1.580e+77 -21.900 19.350 / + PLOG/ 0.100000 3.880e+69 -18.840 19.240 / + PLOG/ 1.000000 7.800e+59 -15.400 17.650 / + PLOG/ 10.000000 3.050e+50 -12.200 15.630 / + +! Reaction index: Chemkin #1370; RMG #1527 +! Library reaction: CurranPentane +! Flux pairs: O2CH2CHO(248), hydroperoxyl(17); O2CH2CHO(248), CH2CO(61); +O2CH2CHO(248)<=>hydroperoxyl(17)+CH2CO(61) 1.000e+00 0.000 0.000 + PLOG/ 0.010000 2.050e+40 -13.310 52.150 / + PLOG/ 0.100000 5.720e+45 -14.000 52.200 / + PLOG/ 1.000000 4.160e+55 -15.760 55.080 / + PLOG/ 10.000000 1.120e+61 -16.040 60.010 / + +! Reaction index: Chemkin #1371; RMG #107430 +! PDep reaction: PDepNetwork #422 +! Flux pairs: O2CH2CHO(248), CO(71); O2CH2CHO(248), CH3O2(41); +O2CH2CHO(248)(+M)<=>CO(71)+CH3O2(41)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.034e+01 1.491e+00 -2.319e-01 -4.582e-02 / + CHEB/ 2.484e+01 3.900e-01 1.387e-01 -5.109e-03 / + CHEB/ -2.185e-01 4.027e-02 3.600e-02 1.803e-02 / + CHEB/ -4.388e-02 -2.371e-02 -5.209e-03 5.050e-03 / + CHEB/ 9.731e-03 -1.738e-02 -9.076e-03 -1.811e-03 / + CHEB/ 8.663e-03 -3.736e-03 -3.350e-03 -2.033e-03 / + +! Reaction index: Chemkin #1372; RMG #47471 +! Library reaction: restart_edge +! Flux pairs: C6H8(117), C6H8(5358); +C6H8(117)(+M)=>C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.609e+00 1.078e+00 -1.770e-01 -5.318e-02 / + CHEB/ 2.103e+00 -2.953e-01 3.576e-02 4.891e-02 / + CHEB/ 4.304e-03 8.133e-02 -1.087e-01 2.634e-02 / + CHEB/ -1.277e-01 1.918e-01 -3.969e-02 -3.343e-02 / + CHEB/ -8.495e-02 7.924e-02 4.180e-02 -3.651e-02 / + CHEB/ -2.283e-02 -6.135e-03 4.093e-02 -3.192e-03 / + +! Reaction index: Chemkin #1373; RMG #47583 +! Library reaction: restart_edge +! Flux pairs: cC6H8-13(118), C6H8(5358); +cC6H8-13(118)(+M)=>C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.150e+00 -2.535e-01 -2.762e-01 -4.761e-02 / + CHEB/ 1.550e+01 5.694e-01 1.422e-03 2.232e-02 / + CHEB/ -4.078e-01 2.843e-01 -1.833e-02 1.396e-02 / + CHEB/ -2.702e-01 1.295e-01 -5.675e-03 -1.678e-03 / + CHEB/ -1.076e-01 3.729e-02 2.227e-03 -7.897e-03 / + CHEB/ -2.021e-02 7.250e-04 2.952e-03 -6.812e-03 / + +! Reaction index: Chemkin #1374; RMG #48470 +! Library reaction: restart_edge +! Flux pairs: C6H8(120), C6H8(5358); +C6H8(120)(+M)=>C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.296e+00 5.875e-01 -4.022e-01 -7.962e-02 / + CHEB/ 5.330e+00 1.448e-01 1.964e-01 2.508e-02 / + CHEB/ 1.030e-01 8.244e-03 -4.670e-02 4.967e-02 / + CHEB/ -1.024e-01 1.543e-01 -6.509e-02 -1.682e-03 / + CHEB/ -1.493e-01 1.356e-01 3.434e-03 -2.958e-02 / + CHEB/ -9.151e-02 4.177e-02 3.694e-02 -1.906e-02 / + +! Reaction index: Chemkin #1375; RMG #48663 +! Library reaction: restart_edge +! Flux pairs: C6H8(122), C6H8(5358); +C6H8(122)(+M)=>C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.751e+00 -8.540e-01 -2.424e-01 -4.626e-02 / + CHEB/ 1.131e+01 -1.270e-01 -6.913e-02 5.520e-02 / + CHEB/ 4.720e-01 2.793e-01 -1.510e-01 2.056e-02 / + CHEB/ 1.691e-02 3.368e-01 -2.648e-02 -3.843e-02 / + CHEB/ -1.097e-01 1.217e-01 6.552e-02 -2.962e-02 / + CHEB/ -7.824e-02 -2.954e-02 4.053e-02 8.509e-03 / + +! Reaction index: Chemkin #1376; RMG #48685 +! Library reaction: restart_edge +! Flux pairs: C8H10O(121), CHCHO(58); C8H10O(121), C6H8(5358); +C8H10O(121)(+M)=>CHCHO(58)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.702e+01 1.322e+00 -2.118e-01 -8.994e-03 / + CHEB/ 2.728e+01 4.195e-01 6.364e-02 -2.762e-02 / + CHEB/ -4.647e-01 1.566e-01 7.621e-02 3.270e-03 / + CHEB/ -2.697e-01 1.559e-02 2.541e-02 1.519e-02 / + CHEB/ -1.762e-01 7.447e-03 1.049e-02 6.513e-03 / + CHEB/ -1.190e-01 2.274e-02 2.326e-03 -9.513e-04 / + +! Reaction index: Chemkin #1377; RMG #108410 +! PDep reaction: PDepNetwork #428 +! Flux pairs: O2(16), C6H8O2(6303); C6H8(5358), C6H8O2(6303); +O2(16)+C6H8(5358)(+M)<=>C6H8O2(6303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.363e+00 2.000e+00 -1.025e-06 -5.785e-07 / + CHEB/ 1.057e+01 -1.876e-06 -1.309e-06 -7.386e-07 / + CHEB/ 2.674e-01 -8.805e-07 -6.143e-07 -3.468e-07 / + CHEB/ 6.290e-02 3.441e-08 2.397e-08 1.348e-08 / + CHEB/ 1.282e-02 3.630e-07 2.533e-07 1.429e-07 / + CHEB/ 2.734e-03 1.967e-07 1.372e-07 7.744e-08 / + +! Reaction index: Chemkin #1378; RMG #108464 +! PDep reaction: PDepNetwork #428 +! Flux pairs: O2(16), C6H8O2(19063); C6H8(5358), C6H8O2(19063); +O2(16)+C6H8(5358)(+M)<=>C6H8O2(19063)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.234e-01 2.000e+00 -4.267e-05 -2.408e-05 / + CHEB/ 1.039e+01 -3.155e-05 -2.201e-05 -1.242e-05 / + CHEB/ 1.458e-01 -3.270e-06 -2.281e-06 -1.287e-06 / + CHEB/ -1.149e-01 2.789e-05 1.946e-05 1.098e-05 / + CHEB/ -1.049e-01 2.573e-05 1.795e-05 1.013e-05 / + CHEB/ 1.642e-02 2.842e-06 1.982e-06 1.118e-06 / + +! Reaction index: Chemkin #1379; RMG #108492 +! PDep reaction: PDepNetwork #430 +! Flux pairs: C6H8O2(6303), C6H8O2(19063); +C6H8O2(6303)(+M)<=>C6H8O2(19063)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.382e+00 4.000e+00 -3.172e-06 -1.791e-06 / + CHEB/ -6.561e-01 3.175e-06 2.216e-06 1.251e-06 / + CHEB/ -1.072e-01 -1.398e-07 -9.752e-08 -5.505e-08 / + CHEB/ -2.801e-02 -1.050e-09 -7.324e-10 -4.136e-10 / + CHEB/ -9.901e-03 1.001e-08 6.984e-09 3.943e-09 / + CHEB/ -3.475e-03 3.275e-09 2.285e-09 1.290e-09 / + +! Reaction index: Chemkin #1380; RMG #109602 +! PDep reaction: PDepNetwork #432 +! Flux pairs: C6H8O2(19183), C6H8O2(19063); +C6H8O2(19183)(+M)<=>C6H8O2(19063)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.346e+00 3.211e+00 -9.739e-02 3.249e-03 / + CHEB/ 6.101e-01 9.565e-01 7.701e-02 -1.351e-02 / + CHEB/ -4.408e-01 -5.786e-02 4.968e-02 1.023e-02 / + CHEB/ -1.330e-01 -1.183e-01 -1.920e-02 3.297e-03 / + CHEB/ 9.494e-04 -1.411e-02 -1.365e-02 -2.381e-03 / + CHEB/ 1.223e-02 1.517e-02 -4.279e-04 -1.214e-03 / + +! Reaction index: Chemkin #1381; RMG #109021 +! PDep reaction: PDepNetwork #428 +! Flux pairs: O2(16), C6H8O2(19183); C6H8(5358), C6H8O2(19183); +O2(16)+C6H8(5358)(+M)<=>C6H8O2(19183)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.123e-01 2.000e+00 -4.986e-05 -2.815e-05 / + CHEB/ 1.252e+01 -2.700e-05 -1.884e-05 -1.063e-05 / + CHEB/ -3.259e-01 -2.555e-06 -1.782e-06 -1.006e-06 / + CHEB/ -3.045e-01 2.888e-05 2.015e-05 1.137e-05 / + CHEB/ -3.057e-02 2.535e-05 1.769e-05 9.982e-06 / + CHEB/ 8.572e-02 1.863e-06 1.299e-06 7.329e-07 / + +! Reaction index: Chemkin #1382; RMG #2390 +! Library reaction: CurranPentane +! Flux pairs: CH3CHCHCHO(393), CO(71); CH3CHCHCHO(393), C3H6(33); +CH3CHCHCHO(393)<=>CO(71)+C3H6(33) 3.900000e+14 0.000 69.000 + +! Reaction index: Chemkin #1383; RMG #2393 +! Library reaction: CurranPentane +! Flux pairs: CH3CHCHCHO(393), CH2CHCHO(109); H(19), R1_44(29); +H(19)+CH3CHCHCHO(393)<=>R1_44(29)+CH2CHCHO(109) 4.000000e+21 -2.390 11.180 + +! Reaction index: Chemkin #1384; RMG #2394 +! Library reaction: CurranPentane +! Flux pairs: CH3CHCHCHO(393), C3H6(33); H(19), CHO(108); +H(19)+CH3CHCHCHO(393)<=>CHO(108)+C3H6(33) 4.000000e+21 -2.390 11.180 + +! Reaction index: Chemkin #1385; RMG #108987 +! PDep reaction: PDepNetwork #428 +! Flux pairs: C6H8(5358), CH3CHCHCHO(393); O2(16), CH2CO(61); +O2(16)+C6H8(5358)(+M)<=>CH2CO(61)+CH3CHCHCHO(393)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.212e+00 -8.048e-05 -5.616e-05 -3.170e-05 / + CHEB/ 9.319e+00 -1.216e-05 -8.484e-06 -4.788e-06 / + CHEB/ 6.026e-02 -6.235e-06 -4.350e-06 -2.455e-06 / + CHEB/ -1.055e-01 2.579e-05 1.800e-05 1.016e-05 / + CHEB/ -9.097e-02 2.506e-05 1.749e-05 9.869e-06 / + CHEB/ 3.022e-02 2.965e-06 2.068e-06 1.167e-06 / + +! Reaction index: Chemkin #1386; RMG #109351 +! PDep reaction: PDepNetwork #431 +! Flux pairs: C6H8O2(19063), CH2CO(61); C6H8O2(19063), CH3CHCHCHO(393); +C6H8O2(19063)(+M)<=>CH2CO(61)+CH3CHCHCHO(393)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.004e+00 1.759e+00 -1.135e-01 -2.584e-02 / + CHEB/ 2.144e+00 3.154e-01 1.422e-01 2.703e-02 / + CHEB/ -7.966e-01 -5.270e-02 -1.498e-02 4.631e-03 / + CHEB/ -2.097e-01 -3.149e-02 -1.718e-02 -5.412e-03 / + CHEB/ -5.129e-02 4.620e-03 2.650e-04 -1.637e-03 / + CHEB/ -1.523e-02 6.068e-03 3.153e-03 8.334e-04 / + +! Reaction index: Chemkin #1387; RMG #109603 +! PDep reaction: PDepNetwork #432 +! Flux pairs: C6H8O2(19183), C6H8O2(6303); +C6H8O2(19183)(+M)<=>C6H8O2(6303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.361e+00 3.917e+00 -5.090e-02 -2.194e-02 / + CHEB/ 5.586e+00 1.097e-01 6.644e-02 2.797e-02 / + CHEB/ -1.428e-01 -1.915e-02 -1.067e-02 -3.533e-03 / + CHEB/ -7.735e-03 -1.081e-02 -6.881e-03 -3.237e-03 / + CHEB/ 2.634e-03 1.253e-03 5.772e-04 5.586e-05 / + CHEB/ -7.461e-04 2.255e-03 1.391e-03 6.103e-04 / + +! Reaction index: Chemkin #1388; RMG #10320 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C8H10O(1960); +C8H10O(38)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.661e+01 -2.093e+00 -1.296e-01 -3.488e-02 / + CHEB/ 2.359e+01 2.703e+00 -9.970e-02 -1.663e-02 / + CHEB/ 2.191e-01 2.168e-01 -2.052e-01 -3.111e-02 / + CHEB/ -4.694e-01 -6.923e-02 1.395e-01 5.154e-02 / + CHEB/ -1.512e-01 1.458e-01 9.266e-02 -2.228e-02 / + CHEB/ -7.098e-02 5.131e-02 -5.298e-02 -2.383e-02 / + +! Reaction index: Chemkin #1389; RMG #19780 +! Library reaction: restart_edge +! Flux pairs: C2H4(30), C8H10O(1960); C6H6O(65), C8H10O(1960); +C2H4(30)+C6H6O(65)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.516e+01 -4.229e-01 -2.146e-01 -5.809e-02 / + CHEB/ 2.154e+01 2.940e-01 1.243e-01 1.122e-02 / + CHEB/ 3.446e-01 6.538e-02 4.229e-02 1.742e-02 / + CHEB/ 9.880e-03 1.272e-02 1.140e-02 7.747e-03 / + CHEB/ -1.704e-02 -9.967e-04 1.171e-03 2.259e-03 / + CHEB/ -7.627e-03 -2.847e-03 -1.212e-03 1.192e-04 / +DUPLICATE + +! Reaction index: Chemkin #1390; RMG #19899 +! Library reaction: restart_edge +! Flux pairs: C2H4(30), C8H10O(1960); C6H6O(65), C8H10O(1960); +C2H4(30)+C6H6O(65)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.233e+01 -1.164e+00 -3.458e-01 -4.553e-02 / + CHEB/ 2.472e+01 1.242e+00 2.455e-01 -1.887e-02 / + CHEB/ 5.838e-01 -1.582e-02 1.125e-01 4.054e-02 / + CHEB/ 6.767e-03 -1.295e-01 -3.032e-02 1.777e-02 / + CHEB/ -8.513e-03 -5.313e-03 -2.457e-02 -8.577e-03 / + CHEB/ -6.327e-03 2.936e-02 7.620e-03 -4.232e-03 / +DUPLICATE + +! Reaction index: Chemkin #1391; RMG #35620 +! Library reaction: restart_edge +! Flux pairs: C8H10O(106), C8H10O(1960); +C8H10O(106)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.051e+00 1.578e-01 -2.751e-02 -3.441e-03 / + CHEB/ 9.928e+00 2.898e-01 -5.113e-02 -6.605e-03 / + CHEB/ -2.068e-01 2.371e-01 -3.881e-02 -7.867e-03 / + CHEB/ -1.644e-01 1.700e-01 -2.198e-02 -8.167e-03 / + CHEB/ -1.155e-01 1.063e-01 -6.793e-03 -7.088e-03 / + CHEB/ -7.336e-02 5.629e-02 2.995e-03 -4.896e-03 / + +! Reaction index: Chemkin #1392; RMG #35813 +! Library reaction: restart_edge +! Flux pairs: C8H10O(107), C8H10O(1960); +C8H10O(107)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.386e+00 -3.517e-01 -2.624e-01 -4.466e-02 / + CHEB/ 9.068e+00 6.997e-01 7.585e-02 -1.049e-02 / + CHEB/ -3.103e-01 2.409e-01 -1.503e-02 2.099e-02 / + CHEB/ -3.141e-01 1.884e-01 -1.447e-02 8.505e-04 / + CHEB/ -1.780e-01 1.254e-01 3.780e-03 -1.843e-03 / + CHEB/ -8.860e-02 5.161e-02 5.174e-03 -4.728e-04 / + +! Reaction index: Chemkin #1393; RMG #40895 +! Library reaction: restart_edge +! Flux pairs: C8H10O(110), C8H10O(1960); +C8H10O(110)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.109e+01 -2.149e+00 -4.012e-01 -1.013e-01 / + CHEB/ 1.778e+01 1.094e+00 6.012e-02 5.393e-02 / + CHEB/ -3.189e-01 3.156e-01 -7.536e-02 3.395e-03 / + CHEB/ -2.805e-01 2.066e-01 1.607e-02 -6.499e-03 / + CHEB/ -9.935e-02 1.075e-01 3.738e-02 6.393e-03 / + CHEB/ -5.724e-02 3.626e-02 1.082e-02 4.607e-03 / + +! Reaction index: Chemkin #1394; RMG #48036 +! Library reaction: restart_edge +! Flux pairs: C8H10O(119), C8H10O(1960); +C8H10O(119)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.982e+01 9.910e-01 -1.402e-01 1.550e-02 / + CHEB/ 1.836e+01 1.009e+00 4.792e-02 -3.899e-02 / + CHEB/ -6.992e-01 1.496e-01 1.021e-01 1.462e-03 / + CHEB/ -5.117e-01 -1.171e-01 1.408e-02 2.026e-02 / + CHEB/ -1.721e-01 -7.276e-02 -2.789e-02 4.462e-03 / + CHEB/ -3.424e-02 7.096e-04 -1.468e-02 -6.037e-03 / + +! Reaction index: Chemkin #1395; RMG #48508 +! Library reaction: restart_edge +! Flux pairs: C8H10O(121), C8H10O(1960); +C8H10O(121)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.590e+01 -1.723e-01 -3.678e-01 4.819e-02 / + CHEB/ 2.332e+01 1.640e+00 3.896e-02 -8.786e-02 / + CHEB/ -5.531e-01 2.748e-01 1.635e-01 -6.798e-03 / + CHEB/ -3.870e-01 -1.003e-01 4.646e-02 2.811e-02 / + CHEB/ -1.921e-01 -3.491e-02 -1.468e-02 6.859e-03 / + CHEB/ -9.534e-02 4.597e-02 -6.522e-03 -7.995e-03 / + +! Reaction index: Chemkin #1396; RMG #58365 +! Library reaction: restart_edge +! Flux pairs: C8H10O(111), C8H10O(1960); +C8H10O(111)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.578e+00 -3.042e-01 -3.191e-01 -1.264e-01 / + CHEB/ 1.576e+01 7.973e-01 1.412e-01 2.822e-02 / + CHEB/ -5.346e-01 2.357e-01 -4.184e-02 7.652e-03 / + CHEB/ -4.382e-01 1.739e-01 1.725e-02 4.026e-03 / + CHEB/ -2.140e-01 8.679e-02 3.581e-02 9.015e-03 / + CHEB/ -9.471e-02 2.105e-02 1.295e-02 4.780e-03 / + +! Reaction index: Chemkin #1397; RMG #58544 +! Library reaction: restart_edge +! Flux pairs: C8H10O(143), C8H10O(1960); +C8H10O(143)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.175e+01 -2.765e+00 -5.379e-01 -6.265e-03 / + CHEB/ 2.696e+01 1.597e+00 -5.740e-02 2.585e-02 / + CHEB/ -6.991e-01 4.177e-01 -5.719e-03 -1.304e-02 / + CHEB/ -4.248e-01 1.285e-01 5.153e-02 5.632e-04 / + CHEB/ -1.325e-01 6.624e-02 3.157e-02 2.333e-03 / + CHEB/ -6.293e-02 3.735e-02 3.828e-03 7.790e-04 / + +! Reaction index: Chemkin #1398; RMG #58862 +! Library reaction: restart_edge +! Flux pairs: C8H10O(145), C8H10O(1960); +C8H10O(145)(+M)=>C8H10O(1960)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.418e+00 -1.189e+00 -4.325e-01 -3.931e-02 / + CHEB/ 1.089e+00 1.366e+00 7.203e-03 2.560e-02 / + CHEB/ -5.454e-01 3.158e-01 -5.738e-04 -1.152e-02 / + CHEB/ -3.846e-01 1.418e-01 3.203e-02 7.692e-03 / + CHEB/ -1.368e-01 1.047e-01 1.853e-02 3.849e-03 / + CHEB/ -7.400e-02 5.257e-02 6.792e-03 -3.983e-03 / + +! Reaction index: Chemkin #1399; RMG #14173 +! Library reaction: restart_edge +! Flux pairs: CHCHO(58), C2H2O(2806); +CHCHO(58)(+M)=>C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.463e+00 1.021e+00 -2.756e-01 1.966e-02 / + CHEB/ 1.565e+01 3.103e-01 4.043e-02 -4.066e-02 / + CHEB/ 7.060e-02 1.240e-01 3.303e-02 -5.603e-03 / + CHEB/ -3.242e-02 3.539e-02 1.604e-02 2.795e-03 / + CHEB/ -5.562e-02 1.108e-02 6.177e-03 2.119e-03 / + CHEB/ -4.416e-02 6.742e-03 2.482e-03 5.939e-04 / + +! Reaction index: Chemkin #1400; RMG #14589 +! Library reaction: restart_edge +! Flux pairs: CH2CO(61), C2H2O(2806); +CH2CO(61)(+M)=>C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.791e+01 9.590e-01 -2.969e-01 1.488e-02 / + CHEB/ 3.088e+01 2.835e-01 4.305e-02 -3.103e-02 / + CHEB/ -1.837e-01 1.069e-01 2.698e-02 -6.002e-03 / + CHEB/ -1.213e-01 3.071e-02 1.322e-02 1.662e-03 / + CHEB/ -6.092e-02 1.053e-02 5.330e-03 1.522e-03 / + CHEB/ -2.491e-02 7.037e-03 2.284e-03 3.884e-04 / + +! Reaction index: Chemkin #1401; RMG #45167 +! Library reaction: restart_edge +! Flux pairs: C2H2O(80), C2H2O(2806); +C2H2O(80)(+M)=>C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.329e+00 1.079e+00 -2.672e-01 1.436e-02 / + CHEB/ 7.372e+00 3.712e-01 5.610e-02 -4.295e-02 / + CHEB/ -5.784e-02 1.406e-01 4.113e-02 -3.710e-03 / + CHEB/ -6.118e-02 3.547e-02 1.821e-02 4.418e-03 / + CHEB/ -3.634e-02 8.606e-03 6.097e-03 2.676e-03 / + CHEB/ -1.615e-02 5.122e-03 2.168e-03 6.732e-04 / + +! Reaction index: Chemkin #1402; RMG #86366 +! Library reaction: restart_edge +! Flux pairs: CH2CO(61), C2H2O(2806); C2H4(30), C2H4(30); +CH2CO(61)+C2H4(30)(+M)=>C2H2O(2806)+C2H4(30)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.522e+01 -2.668e-02 -1.814e-02 -9.727e-03 / + CHEB/ 1.932e+01 3.014e-02 2.037e-02 1.079e-02 / + CHEB/ 2.366e-01 -2.384e-03 -1.477e-03 -6.384e-04 / + CHEB/ 6.808e-02 -1.439e-03 -9.988e-04 -5.565e-04 / + CHEB/ 2.595e-02 -3.294e-04 -2.347e-04 -1.376e-04 / + CHEB/ 1.110e-02 -3.597e-06 -4.442e-06 -4.635e-06 / +DUPLICATE + +! Reaction index: Chemkin #1403; RMG #86438 +! Library reaction: restart_edge +! Flux pairs: CH2CO(61), C2H2O(2806); C2H4(30), C2H4(30); +CH2CO(61)+C2H4(30)(+M)=>C2H2O(2806)+C2H4(30)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.839e+01 -6.248e-06 -4.359e-06 -2.461e-06 / + CHEB/ 1.991e+01 4.072e-06 2.841e-06 1.604e-06 / + CHEB/ 4.694e-01 -8.983e-08 -6.268e-08 -3.538e-08 / + CHEB/ 1.153e-01 2.339e-08 1.632e-08 9.213e-09 / + CHEB/ 2.847e-02 1.175e-08 8.200e-09 4.629e-09 / + CHEB/ 7.551e-03 1.840e-09 1.284e-09 7.249e-10 / +DUPLICATE + +! Reaction index: Chemkin #1404; RMG #86607 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.498e+01 -6.519e-02 -4.342e-02 -2.235e-02 / + CHEB/ 2.026e+01 5.297e-02 3.458e-02 1.705e-02 / + CHEB/ 3.581e-01 5.903e-03 4.372e-03 2.709e-03 / + CHEB/ 1.319e-02 1.331e-03 9.687e-04 5.916e-04 / + CHEB/ -1.875e-02 -2.190e-04 -1.264e-04 -4.262e-05 / + CHEB/ -8.419e-03 -5.260e-04 -3.527e-04 -1.834e-04 / +DUPLICATE + +! Reaction index: Chemkin #1405; RMG #87052 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.445e+01 -2.240e-01 -1.079e-01 -2.738e-02 / + CHEB/ 1.889e+01 3.016e-01 1.387e-01 2.959e-02 / + CHEB/ 1.041e-01 -6.475e-02 -1.981e-02 4.056e-03 / + CHEB/ 2.185e-02 -2.152e-02 -1.447e-02 -6.343e-03 / + CHEB/ 1.336e-02 4.853e-03 8.649e-04 -1.266e-03 / + CHEB/ 6.057e-03 3.918e-03 2.379e-03 8.659e-04 / +DUPLICATE + +! Reaction index: Chemkin #1406; RMG #87227 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.244e+01 -6.355e-02 -4.239e-02 -2.188e-02 / + CHEB/ 1.858e+01 5.126e-02 3.350e-02 1.656e-02 / + CHEB/ 3.658e-01 4.882e-03 3.673e-03 2.330e-03 / + CHEB/ 5.837e-02 9.326e-04 6.903e-04 4.342e-04 / + CHEB/ 4.696e-03 -1.955e-04 -1.166e-04 -4.413e-05 / + CHEB/ 5.977e-03 -3.871e-04 -2.600e-04 -1.357e-04 / +DUPLICATE + +! Reaction index: Chemkin #1407; RMG #87491 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.597e+01 -6.316e-02 -4.217e-02 -2.181e-02 / + CHEB/ 2.009e+01 4.930e-02 3.223e-02 1.594e-02 / + CHEB/ 3.776e-01 4.844e-03 3.622e-03 2.278e-03 / + CHEB/ 7.209e-02 1.345e-03 9.633e-04 5.721e-04 / + CHEB/ -3.921e-03 1.165e-04 9.667e-05 7.129e-05 / + CHEB/ -7.175e-03 -2.683e-04 -1.763e-04 -8.775e-05 / +DUPLICATE + +! Reaction index: Chemkin #1408; RMG #87717 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.320e+01 -3.071e-01 -1.647e-01 -5.183e-02 / + CHEB/ 1.864e+01 2.848e-01 1.396e-01 3.156e-02 / + CHEB/ 1.561e-01 3.507e-02 2.897e-02 1.770e-02 / + CHEB/ 2.202e-02 -1.122e-02 -3.195e-03 2.229e-03 / + CHEB/ -3.109e-03 -1.012e-02 -5.964e-03 -2.084e-03 / + CHEB/ 1.469e-03 -3.557e-03 -2.703e-03 -1.605e-03 / +DUPLICATE + +! Reaction index: Chemkin #1409; RMG #87792 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.396e+01 -6.366e-02 -4.243e-02 -2.187e-02 / + CHEB/ 1.945e+01 5.265e-02 3.443e-02 1.704e-02 / + CHEB/ 2.786e-01 6.094e-03 4.498e-03 2.773e-03 / + CHEB/ 1.674e-03 1.396e-03 1.014e-03 6.165e-04 / + CHEB/ -1.478e-02 -2.522e-04 -1.496e-04 -5.572e-05 / + CHEB/ -1.413e-02 -6.233e-04 -4.195e-04 -2.199e-04 / +DUPLICATE + +! Reaction index: Chemkin #1410; RMG #88599 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.851e+01 -8.778e-06 -6.125e-06 -3.458e-06 / + CHEB/ 2.019e+01 5.907e-06 4.122e-06 2.327e-06 / + CHEB/ 5.314e-01 -1.674e-07 -1.168e-07 -6.594e-08 / + CHEB/ 1.166e-01 1.483e-08 1.035e-08 5.840e-09 / + CHEB/ 2.272e-02 1.829e-08 1.276e-08 7.203e-09 / + CHEB/ 7.056e-03 3.814e-09 2.661e-09 1.502e-09 / +DUPLICATE + +! Reaction index: Chemkin #1411; RMG #88738 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.413e+01 -1.555e-01 -8.773e-02 -3.164e-02 / + CHEB/ 1.837e+01 2.072e-01 1.137e-01 3.796e-02 / + CHEB/ 6.513e-02 -4.131e-02 -1.790e-02 -1.432e-03 / + CHEB/ 3.520e-03 -1.590e-02 -1.091e-02 -5.538e-03 / + CHEB/ 4.199e-03 2.825e-03 9.109e-04 -4.175e-04 / + CHEB/ 2.293e-03 2.738e-03 1.772e-03 8.149e-04 / +DUPLICATE + +! Reaction index: Chemkin #1412; RMG #88841 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.594e+01 -8.796e-06 -6.137e-06 -3.465e-06 / + CHEB/ 1.859e+01 5.921e-06 4.131e-06 2.332e-06 / + CHEB/ 5.034e-01 -1.680e-07 -1.172e-07 -6.617e-08 / + CHEB/ 1.408e-01 1.470e-08 1.025e-08 5.788e-09 / + CHEB/ 2.865e-02 1.836e-08 1.281e-08 7.232e-09 / + CHEB/ 6.129e-03 3.856e-09 2.691e-09 1.519e-09 / +DUPLICATE + +! Reaction index: Chemkin #1413; RMG #88931 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.944e+01 -8.565e-06 -5.977e-06 -3.374e-06 / + CHEB/ 2.001e+01 5.757e-06 4.017e-06 2.268e-06 / + CHEB/ 4.502e-01 -1.620e-07 -1.130e-07 -6.381e-08 / + CHEB/ 1.396e-01 1.537e-08 1.073e-08 6.055e-09 / + CHEB/ 3.095e-02 1.788e-08 1.248e-08 7.044e-09 / + CHEB/ 7.637e-03 3.706e-09 2.586e-09 1.460e-09 / +DUPLICATE + +! Reaction index: Chemkin #1414; RMG #89016 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.294e+01 -3.077e-01 -1.719e-01 -5.981e-02 / + CHEB/ 1.884e+01 2.121e-01 1.052e-01 2.398e-02 / + CHEB/ 2.312e-01 4.417e-02 2.959e-02 1.417e-02 / + CHEB/ 3.329e-02 7.198e-03 6.519e-03 4.755e-03 / + CHEB/ -2.045e-02 -9.799e-04 1.661e-04 8.971e-04 / + CHEB/ -1.685e-02 -1.447e-03 -7.680e-04 -1.609e-04 / +DUPLICATE + +! Reaction index: Chemkin #1415; RMG #89130 +! Library reaction: restart_edge +! Flux pairs: C6H6O(65), C6H6O(65); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(65)(+M)=>C2H2O(2806)+C6H6O(65)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.756e+01 -8.624e-06 -6.017e-06 -3.397e-06 / + CHEB/ 1.930e+01 5.801e-06 4.048e-06 2.285e-06 / + CHEB/ 5.353e-01 -1.639e-07 -1.144e-07 -6.455e-08 / + CHEB/ 1.102e-01 1.497e-08 1.045e-08 5.898e-09 / + CHEB/ 3.105e-02 1.807e-08 1.261e-08 7.117e-09 / + CHEB/ 1.823e-02 3.796e-09 2.649e-09 1.495e-09 / +DUPLICATE + +! Reaction index: Chemkin #1416; RMG #89439 +! Library reaction: restart_edge +! Flux pairs: C3H6(33), C3H6(33); CH2CO(61), C2H2O(2806); +CH2CO(61)+C3H6(33)(+M)=>C2H2O(2806)+C3H6(33)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.491e+01 -5.210e-02 -3.500e-02 -1.832e-02 / + CHEB/ 1.968e+01 4.477e-02 2.961e-02 1.501e-02 / + CHEB/ 3.343e-01 3.819e-03 2.881e-03 1.841e-03 / + CHEB/ 4.819e-02 1.714e-04 1.583e-04 1.326e-04 / + CHEB/ 7.120e-04 -5.771e-04 -3.861e-04 -1.998e-04 / + CHEB/ -2.918e-03 -4.296e-04 -2.956e-04 -1.622e-04 / +DUPLICATE + +! Reaction index: Chemkin #1417; RMG #89684 +! Library reaction: restart_edge +! Flux pairs: C6H6O(125), C6H6O(125); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H6O(125)(+M)=>C2H2O(2806)+C6H6O(125)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.599e+01 -6.746e-02 -4.481e-02 -2.294e-02 / + CHEB/ 2.053e+01 5.693e-02 3.709e-02 1.821e-02 / + CHEB/ 2.953e-01 6.552e-03 4.855e-03 3.009e-03 / + CHEB/ -1.241e-02 1.041e-03 7.863e-04 5.100e-04 / + CHEB/ -2.541e-02 -6.431e-04 -4.126e-04 -1.937e-04 / + CHEB/ -1.064e-02 -7.819e-04 -5.289e-04 -2.802e-04 / + +! Reaction index: Chemkin #1418; RMG #89824 +! Library reaction: restart_edge +! Flux pairs: C3H6(33), C3H6(33); CH2CO(61), C2H2O(2806); +CH2CO(61)+C3H6(33)(+M)=>C2H2O(2806)+C3H6(33)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.807e+01 -7.096e-06 -4.951e-06 -2.795e-06 / + CHEB/ 1.977e+01 4.668e-06 3.257e-06 1.839e-06 / + CHEB/ 4.721e-01 -1.130e-07 -7.884e-08 -4.450e-08 / + CHEB/ 8.100e-02 2.293e-08 1.600e-08 9.031e-09 / + CHEB/ 3.376e-02 1.388e-08 9.685e-09 5.468e-09 / + CHEB/ 4.009e-02 2.269e-09 1.583e-09 8.939e-10 / +DUPLICATE + +! Reaction index: Chemkin #1419; RMG #104940 +! PDep reaction: PDepNetwork #176 +! Flux pairs: C3H3O2(18249), CHO(108); C3H3O2(18249), C2H2O(2806); +C3H3O2(18249)(+M)<=>CHO(108)+C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.038e+01 1.997e+00 -2.221e-03 -1.250e-03 / + CHEB/ 2.438e+01 -1.266e-03 -8.805e-04 -4.941e-04 / + CHEB/ 2.815e-02 -1.323e-03 -9.208e-04 -5.172e-04 / + CHEB/ 6.956e-02 -2.632e-04 -1.830e-04 -1.027e-04 / + CHEB/ 2.318e-02 8.244e-05 5.743e-05 3.232e-05 / + CHEB/ -1.409e-02 1.355e-04 9.427e-05 5.292e-05 / + +! Reaction index: Chemkin #1420; RMG #104954 +! PDep reaction: PDepNetwork #306 +! Flux pairs: C3H3O2(18262), CHO(108); C3H3O2(18262), C2H2O(2806); +C3H3O2(18262)(+M)<=>CHO(108)+C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.772e+01 1.993e+00 -5.013e-03 -2.797e-03 / + CHEB/ 2.256e+01 2.683e-04 1.725e-04 8.205e-05 / + CHEB/ -6.587e-02 -7.885e-04 -5.422e-04 -2.977e-04 / + CHEB/ -1.214e-01 1.393e-03 9.637e-04 5.353e-04 / + CHEB/ -8.382e-02 1.115e-03 7.728e-04 4.303e-04 / + CHEB/ -4.095e-02 6.569e-04 4.541e-04 2.517e-04 / + +! Reaction index: Chemkin #1421; RMG #104983 +! PDep reaction: PDepNetwork #308 +! Flux pairs: CH2CHO(193), H(19); CH2CHO(193), C2H2O(2806); +CH2CHO(193)(+M)<=>H(19)+C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.534e+01 1.914e+00 -5.638e-02 -2.778e-02 / + CHEB/ 2.579e+01 7.982e-02 5.079e-02 2.371e-02 / + CHEB/ -4.801e-01 4.179e-03 3.674e-03 2.784e-03 / + CHEB/ -1.483e-01 -2.899e-03 -1.787e-03 -7.540e-04 / + CHEB/ -3.778e-02 -1.971e-03 -1.350e-03 -7.298e-04 / + CHEB/ -2.655e-03 -8.406e-04 -5.950e-04 -3.438e-04 / + +! Reaction index: Chemkin #1422; RMG #105318 +! Template reaction: Disproportionation +! Flux pairs: PB8(20), 2BF(1); C2H2O(2806), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C2H2O(2806)+PB8(20)<=>CH2CHO(193)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #1423; RMG #105320 +! Template reaction: Disproportionation +! Flux pairs: PB9(21), 2BF(1); C2H2O(2806), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +C2H2O(2806)+PB9(21)<=>CH2CHO(193)+2BF(1) 1.547936e+12 0.025 0.000 + +! Reaction index: Chemkin #1424; RMG #105322 +! Template reaction: Disproportionation +! Flux pairs: PB10(22), 2BF(1); C2H2O(2806), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +C2H2O(2806)+PB10(22)<=>CH2CHO(193)+2BF(1) 1.547936e+12 0.025 0.000 + +! Reaction index: Chemkin #1425; RMG #109107 +! PDep reaction: PDepNetwork #428 +! Flux pairs: C6H8(5358), CH3CHCHCHO(393); O2(16), C2H2O(2806); +O2(16)+C6H8(5358)(+M)<=>C2H2O(2806)+CH3CHCHCHO(393)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.210e+00 -8.898e-05 -6.208e-05 -3.505e-05 / + CHEB/ 1.095e+01 -7.540e-06 -5.259e-06 -2.967e-06 / + CHEB/ 2.868e-01 -6.380e-06 -4.451e-06 -2.513e-06 / + CHEB/ -7.648e-02 2.638e-05 1.840e-05 1.039e-05 / + CHEB/ -1.063e-01 2.571e-05 1.794e-05 1.012e-05 / + CHEB/ 8.389e-03 3.301e-06 2.303e-06 1.299e-06 / + +! Reaction index: Chemkin #1426; RMG #20348 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(56), C8H12O2(4987); +C8H12O2(56)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.915e+00 -1.563e+00 -3.287e-01 -5.160e-02 / + CHEB/ 1.542e+01 1.527e+00 -4.997e-02 -1.088e-03 / + CHEB/ -3.194e-01 6.097e-01 -1.152e-02 -1.318e-02 / + CHEB/ -3.883e-01 2.304e-01 4.499e-02 -6.894e-03 / + CHEB/ -1.880e-01 7.782e-02 3.185e-02 9.278e-03 / + CHEB/ -6.985e-02 2.465e-02 7.593e-03 5.297e-03 / + +! Reaction index: Chemkin #1427; RMG #20387 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(60), C8H12O2(4987); +C8H12O2(60)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.835e+00 -1.088e+00 -1.169e-01 -5.674e-03 / + CHEB/ 1.444e+01 1.156e+00 -1.945e-01 -1.071e-03 / + CHEB/ -3.350e-01 6.340e-01 -2.788e-02 -3.688e-02 / + CHEB/ -4.477e-01 2.253e-01 4.654e-02 -8.819e-03 / + CHEB/ -2.002e-01 5.418e-02 2.500e-02 1.007e-02 / + CHEB/ -5.567e-02 2.158e-02 5.789e-03 4.170e-03 / + +! Reaction index: Chemkin #1428; RMG #20426 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(70), C8H12O2(4987); +C8H12O2(70)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.027e+00 -9.167e-01 -1.383e-01 -2.266e-03 / + CHEB/ 7.097e+00 1.368e+00 -1.911e-01 -1.163e-02 / + CHEB/ 7.072e-02 6.354e-01 1.223e-02 -3.987e-02 / + CHEB/ -3.934e-01 1.617e-01 6.490e-02 1.386e-03 / + CHEB/ -1.905e-01 1.637e-02 2.154e-02 1.361e-02 / + CHEB/ -6.168e-02 1.125e-02 3.576e-03 9.950e-04 / + +! Reaction index: Chemkin #1429; RMG #20465 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(75), C8H12O2(4987); +C8H12O2(75)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.464e-01 -9.405e-01 -1.351e-01 -3.276e-03 / + CHEB/ 7.730e+00 1.344e+00 -1.917e-01 -9.551e-03 / + CHEB/ 1.169e-01 6.394e-01 5.575e-03 -3.986e-02 / + CHEB/ -3.346e-01 1.716e-01 6.334e-02 -9.608e-05 / + CHEB/ -2.010e-01 2.004e-02 2.253e-02 1.341e-02 / + CHEB/ -8.081e-02 1.138e-02 3.927e-03 1.589e-03 / + +! Reaction index: Chemkin #1430; RMG #20504 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(62), C8H12O2(4987); +C8H12O2(62)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.815e+00 -7.900e-01 -1.597e-01 4.824e-03 / + CHEB/ 4.243e+00 1.476e+00 -1.799e-01 -2.511e-02 / + CHEB/ -9.116e-02 5.948e-01 4.770e-02 -3.809e-02 / + CHEB/ -3.005e-01 1.115e-01 6.860e-02 9.350e-03 / + CHEB/ -1.115e-01 3.358e-03 1.540e-02 1.279e-02 / + CHEB/ -5.871e-02 1.570e-02 1.627e-03 -1.892e-03 / + +! Reaction index: Chemkin #1431; RMG #20586 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(84), C8H12O2(4987); +C8H12O2(84)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.569e+00 4.487e-01 -9.078e-02 -1.095e-03 / + CHEB/ 1.301e+01 7.152e-01 -1.131e-01 -1.631e-02 / + CHEB/ -4.336e-01 3.731e-01 -9.450e-03 -2.357e-02 / + CHEB/ -1.944e-01 1.204e-01 3.558e-02 -1.062e-02 / + CHEB/ -8.433e-02 2.181e-02 2.610e-02 4.217e-03 / + CHEB/ -4.866e-02 7.254e-03 7.723e-03 7.059e-03 / + +! Reaction index: Chemkin #1432; RMG #21508 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(85), C8H12O2(4987); +C8H12O2(85)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.810e+00 -1.201e+00 -1.786e-01 8.996e-03 / + CHEB/ 1.467e+01 1.226e+00 -2.184e-01 -1.198e-02 / + CHEB/ -2.248e-01 5.586e-01 -1.704e-02 -3.095e-02 / + CHEB/ -3.173e-01 1.253e-01 5.541e-02 -1.238e-02 / + CHEB/ -1.251e-01 9.936e-03 2.739e-02 7.367e-03 / + CHEB/ -3.606e-02 2.736e-02 -4.485e-03 7.639e-03 / + +! Reaction index: Chemkin #1433; RMG #31014 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(102), C8H12O2(4987); +C8H12O2(102)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.095e+01 -2.598e+00 -2.117e-01 7.508e-03 / + CHEB/ 1.847e+01 1.819e+00 -2.700e-01 -2.145e-02 / + CHEB/ 5.279e-02 8.350e-01 -9.562e-03 -3.821e-02 / + CHEB/ -3.583e-01 2.374e-01 4.578e-02 6.126e-03 / + CHEB/ -1.494e-01 4.264e-02 1.552e-02 8.889e-03 / + CHEB/ -6.647e-02 1.205e-02 9.797e-03 -4.521e-03 / + +! Reaction index: Chemkin #1434; RMG #33335 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(104), C8H12O2(4987); +C8H12O2(104)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.385e+01 -2.748e+00 -1.710e-01 7.466e-03 / + CHEB/ 1.745e+01 1.526e+00 -1.881e-01 -2.608e-02 / + CHEB/ 2.074e-01 6.169e-01 4.320e-02 -3.561e-02 / + CHEB/ -2.441e-01 1.319e-01 5.954e-02 1.183e-02 / + CHEB/ -1.158e-01 2.415e-02 7.562e-03 1.316e-02 / + CHEB/ -7.133e-02 3.102e-02 -2.803e-03 -1.746e-03 / + +! Reaction index: Chemkin #1435; RMG #43089 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(114), C8H12O2(4987); +C8H12O2(114)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.322e-01 -1.313e+00 -2.810e-01 -2.479e-02 / + CHEB/ 7.505e+00 1.831e+00 -4.667e-02 -8.613e-03 / + CHEB/ -4.856e-02 4.969e-01 5.387e-03 -1.737e-02 / + CHEB/ -3.756e-01 1.675e-01 5.010e-02 -4.463e-03 / + CHEB/ -1.936e-01 3.576e-02 2.883e-02 1.214e-02 / + CHEB/ -7.276e-02 8.946e-03 3.802e-03 2.016e-03 / + +! Reaction index: Chemkin #1436; RMG #60296 +! Library reaction: restart_edge +! Flux pairs: H2O(147), C8H12O2(4987); C8H10O(38), C8H12O2(4987); +H2O(147)+C8H10O(38)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.830e+01 -9.813e-01 -1.738e-01 -2.084e-03 / + CHEB/ 2.199e+01 8.629e-01 4.914e-02 -4.765e-02 / + CHEB/ 2.149e-01 1.389e-01 7.772e-02 1.449e-02 / + CHEB/ -1.041e-01 -7.111e-02 2.292e-02 2.136e-02 / + CHEB/ -8.382e-02 -2.441e-02 -8.629e-03 6.097e-03 / + CHEB/ -4.962e-02 2.346e-02 -2.891e-03 -3.468e-03 / + +! Reaction index: Chemkin #1437; RMG #85877 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(99), C8H12O2(4987); +C8H12O2(99)(+M)=>C8H12O2(4987)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.923e+00 1.926e+00 -4.920e-02 -2.503e-02 / + CHEB/ -5.140e-01 5.855e-02 3.785e-02 1.827e-02 / + CHEB/ -1.900e-01 6.552e-03 4.859e-03 3.009e-03 / + CHEB/ -8.159e-02 1.104e-03 8.328e-04 5.384e-04 / + CHEB/ -3.027e-02 -5.031e-04 -3.107e-04 -1.319e-04 / + CHEB/ -8.319e-03 -6.254e-04 -4.185e-04 -2.167e-04 / + +! Reaction index: Chemkin #1438; RMG #114374 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R +C8H11O2(19522)+PB8(20)<=>2BF(1)+C8H12O2(4987) 1.080000e+14 -0.750 0.000 + +! Reaction index: Chemkin #1439; RMG #114382 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(19522)+PB9(21)<=>2BF(1)+C8H12O2(4987) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1440; RMG #114390 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(19522)+PB10(22)<=>2BF(1)+C8H12O2(4987) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1441; RMG #114572 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); C8H11O2(19522), C8H12O2(4987); +! Estimated using template [C/H2/CdCs;C_rad/Cs2] for rate rule [C/H2/CdCs;C_rad/COCs2] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O2(19522)+2BF(1)<=>2BF_radical_3(8)+C8H12O2(4987) 5.088672e-04 4.340 9.900 + +! Reaction index: Chemkin #1442; RMG #114596 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H11O2(19522), C8H12O2(4987); +! Estimated using template [X_H;C_rad/Cs2] for rate rule [Orad_O_H;C_rad/COCs2] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O2(19522)<=>O2(16)+C8H12O2(4987) 9.463707e-03 4.126 20.293 + +! Reaction index: Chemkin #1443; RMG #114608 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(54), hydroperoxyl(17); C8H11O2(19522), C8H12O2(4987); +! Estimated using template [H2O2;C_ter_rad] for rate rule [H2O2;C_rad/COCs2] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C8H11O2(19522)<=>hydroperoxyl(17)+C8H12O2(4987) 1.003424e+01 3.180 1.786 + +! Reaction index: Chemkin #1444; RMG #114776 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H11O2(19522)<=>C2H4(30)+C8H12O2(4987) 2.330481e+15 -0.900 0.000 + +! Reaction index: Chemkin #1445; RMG #114796 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H11O2(19522)<=>C3H6(33)+C8H12O2(4987) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1446; RMG #114804 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H11O2(19522)<=>C3H6(33)+C8H12O2(4987) 2.451708e+27 -4.376 6.147 + +! Reaction index: Chemkin #1447; RMG #114848 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O2(19522)<=>C8H10O(38)+C8H12O2(4987) 2.105300e+14 -0.550 0.721 + +! Reaction index: Chemkin #1448; RMG #114856 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(19522)<=>C8H10O(38)+C8H12O2(4987) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1449; RMG #115071 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H11O2(19522), C8H12O2(4987); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R +C8H11O2(19522)+C8H13O2(55)<=>C8H12O2(4987)+C8H12O2(56) 1.080000e+14 -0.750 0.137 + +! Reaction index: Chemkin #1450; RMG #115127 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(55), C8H12O2(60); C8H11O2(19522), C8H12O2(4987); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(19522)+C8H13O2(55)<=>C8H12O2(4987)+C8H12O2(60) 2.105300e+14 -0.550 0.268 + +! Reaction index: Chemkin #1451; RMG #115198 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C8H11O2(19522)<=>CH2CO(61)+C8H12O2(4987) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1452; RMG #115324 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+C8H11O2(19522)<=>C7H8O(64)+C8H12O2(4987) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1453; RMG #115408 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H11O2(19522)<=>C6H6O(65)+C8H12O2(4987) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1454; RMG #115424 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H11O2(19522)<=>C6H6O(65)+C8H12O2(4987) 1.225854e+27 -4.376 9.376 + +! Reaction index: Chemkin #1455; RMG #115440 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H11O2(19522)<=>CO(71)+C8H12O2(4987) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1456; RMG #115448 +! Template reaction: CO_Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+C8H11O2(19522)<=>CO(71)+C8H12O2(4987) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1457; RMG #115928 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); C8H11O2(19522), C8H12O2(4987); +! Estimated using template [O_sec;C_ter_rad] for rate rule [O/H/OneDeC;C_rad/COCs2] +! Euclidian distance = 3.605551275463989 +! family: H_Abstraction +C4H4O2(128)+C8H11O2(19522)<=>C4H3O2(97)+C8H12O2(4987) 3.309807e-03 3.790 3.038 + +! Reaction index: Chemkin #1458; RMG #116201 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(103), C8H12O2(104); C8H11O2(19522), C8H12O2(4987); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R +C8H11O2(19522)+C8H13O2(103)<=>C8H12O2(4987)+C8H12O2(104) 3.470000e+14 -0.750 2.003 + +! Reaction index: Chemkin #1459; RMG #116361 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O2(19522)<=>C8H10O(106)+C8H12O2(4987) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1460; RMG #116369 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(19522)<=>C8H10O(106)+C8H12O2(4987) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1461; RMG #117467 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C8H11O(1536), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R_Ext-4C-R +C8H11O(1536)+C8H11O2(19522)<=>C8H10O(17477)+C8H12O2(4987) 1.080000e+14 -0.750 0.000 + +! Reaction index: Chemkin #1462; RMG #118051 +! PDep reaction: PDepNetwork #471 +! Flux pairs: C8H12O2(4987), H(19); C8H12O2(4987), C8H11O2(19522); +C8H12O2(4987)(+M)<=>H(19)+C8H11O2(19522)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.335e+01 3.611e-01 -6.224e-02 2.853e-03 / + CHEB/ 2.647e+01 6.302e-01 -9.446e-02 -6.563e-04 / + CHEB/ -5.070e-01 4.171e-01 -3.263e-02 -1.036e-02 / + CHEB/ -3.006e-01 1.986e-01 1.638e-02 -1.259e-02 / + CHEB/ -1.502e-01 5.587e-02 3.076e-02 -6.396e-03 / + CHEB/ -6.669e-02 -8.735e-04 1.994e-02 1.144e-03 / + +! Reaction index: Chemkin #1463; RMG #119089 +! PDep reaction: PDepNetwork #469 +! Flux pairs: C2H2O(2806), CH2CO(61); O2(16), O2(16); +O2(16)+C2H2O(2806)(+M)<=>O2(16)+CH2CO(61)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.199e+00 -5.212e-04 -3.633e-04 -2.046e-04 / + CHEB/ 8.638e-01 5.126e-04 3.571e-04 2.009e-04 / + CHEB/ 2.172e-01 -9.566e-05 -6.650e-05 -3.727e-05 / + CHEB/ 5.798e-02 1.959e-05 1.361e-05 7.617e-06 / + CHEB/ 1.222e-02 5.647e-06 3.947e-06 2.235e-06 / + CHEB/ 1.277e-03 -1.988e-07 -1.381e-07 -7.717e-08 / + +! Reaction index: Chemkin #1464; RMG #2121 +! Library reaction: CurranPentane +! Flux pairs: C3H3(258), C2H4(30); OH(18), CO(71); +OH(18)+C3H3(258)<=>CO(71)+C2H4(30) 1.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1465; RMG #2122 +! Library reaction: CurranPentane +! Flux pairs: C3H3(258), CH2CO(61); O2(16), CHO(108); +O2(16)+C3H3(258)<=>CHO(108)+CH2CO(61) 1.700000e+05 1.700 1.500 + +! Reaction index: Chemkin #1466; RMG #10940 +! Library reaction: restart_edge +! Flux pairs: C5H5O(25), CHCHO(58); C5H5O(25), C3H3(258); +C5H5O(25)(+M)=>CHCHO(58)+C3H3(258)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.283e+01 1.468e+00 -2.674e-01 -7.042e-02 / + CHEB/ 3.673e+01 3.741e-03 2.969e-03 -7.216e-04 / + CHEB/ 2.238e-01 4.837e-02 1.740e-02 -2.834e-03 / + CHEB/ -3.303e-02 6.425e-02 2.300e-02 -2.160e-03 / + CHEB/ -6.746e-02 2.766e-02 1.203e-02 1.737e-03 / + CHEB/ -7.531e-02 4.206e-03 4.671e-03 3.580e-03 / + +! Reaction index: Chemkin #1467; RMG #11091 +! Library reaction: restart_edge +! Flux pairs: C5H5O(46), CHCHO(58); C5H5O(46), C3H3(258); +C5H5O(46)(+M)=>CHCHO(58)+C3H3(258)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.912e+01 1.730e+00 -1.544e-01 -5.639e-02 / + CHEB/ 2.469e+01 1.134e-01 5.983e-02 1.689e-02 / + CHEB/ -2.913e-01 2.281e-02 1.521e-02 7.432e-03 / + CHEB/ -2.396e-01 2.554e-02 1.391e-02 4.521e-03 / + CHEB/ -1.217e-01 2.086e-02 1.107e-02 3.301e-03 / + CHEB/ -2.830e-02 6.403e-03 3.636e-03 1.336e-03 / + +! Reaction index: Chemkin #1468; RMG #11674 +! Library reaction: restart_edge +! Flux pairs: C5H5O(48), CHCHO(58); C5H5O(48), C3H3(258); +C5H5O(48)(+M)=>CHCHO(58)+C3H3(258)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.784e+01 1.652e+00 -1.601e-01 -3.397e-02 / + CHEB/ 2.302e+01 2.434e-01 8.174e-02 -7.287e-03 / + CHEB/ -1.161e-01 6.254e-03 1.486e-02 9.585e-03 / + CHEB/ -3.856e-02 6.966e-03 7.077e-03 5.563e-03 / + CHEB/ -6.599e-02 1.514e-02 7.265e-03 2.165e-03 / + CHEB/ -5.441e-02 5.662e-03 2.674e-03 5.619e-04 / + +! Reaction index: Chemkin #1469; RMG #14114 +! Library reaction: restart_edge +! Flux pairs: CdCCdCCJdO(57), CHCHO(58); CdCCdCCJdO(57), C3H3(258); +CdCCdCCJdO(57)(+M)=>CHCHO(58)+C3H3(258)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.630e+01 1.244e+00 -3.463e-01 -7.192e-02 / + CHEB/ 2.875e+01 2.762e-01 1.070e-01 7.844e-03 / + CHEB/ -2.125e-01 5.768e-02 2.130e-02 -2.146e-03 / + CHEB/ -4.607e-03 6.826e-02 1.787e-02 -6.307e-03 / + CHEB/ -4.378e-02 3.597e-02 1.293e-02 4.689e-05 / + CHEB/ -6.143e-02 -1.270e-03 2.378e-03 2.605e-03 / + +! Reaction index: Chemkin #1470; RMG #14176 +! Library reaction: restart_edge +! Flux pairs: C#CCCCC(59), C3H3(258); C#CCCCC(59), NC3H7(24); +C#CCCCC(59)(+M)=>C3H3(258)+NC3H7(24)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.590e+01 1.510e-01 -3.799e-02 2.302e-03 / + CHEB/ 2.377e+01 2.770e-01 -6.711e-02 2.927e-03 / + CHEB/ -3.613e-01 2.132e-01 -4.547e-02 -6.041e-04 / + CHEB/ -1.751e-01 1.352e-01 -2.122e-02 -3.519e-03 / + CHEB/ -8.638e-02 6.721e-02 -3.302e-03 -4.224e-03 / + CHEB/ -3.677e-02 2.265e-02 4.874e-03 -2.913e-03 / + +! Reaction index: Chemkin #1471; RMG #55189 +! Library reaction: restart_edge +! Flux pairs: C6H10(141), C3H3(258); C6H10(141), NC3H7(24); +C6H10(141)(+M)=>C3H3(258)+NC3H7(24)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.087e+00 1.951e-01 -9.341e-02 -2.076e-02 / + CHEB/ 1.136e+01 4.842e-01 -7.274e-02 6.930e-03 / + CHEB/ 1.318e-01 3.367e-01 -4.633e-02 -3.065e-03 / + CHEB/ -2.938e-01 1.960e-01 -3.103e-03 -2.730e-03 / + CHEB/ -2.339e-01 6.986e-02 1.228e-02 -4.108e-03 / + CHEB/ -8.510e-02 2.922e-04 1.141e-02 -2.775e-03 / + +! Reaction index: Chemkin #1472; RMG #105913 +! PDep reaction: PDepNetwork #311 +! Flux pairs: C6H8O(12833), C6H8O(18509); +C6H8O(12833)(+M)<=>C6H8O(18509)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.345e+00 2.586e+00 -8.270e-02 -6.103e-04 / + CHEB/ 2.930e+00 9.060e-01 -7.881e-02 -1.461e-02 / + CHEB/ 3.183e-01 4.108e-01 2.597e-02 -1.894e-02 / + CHEB/ -1.966e-01 6.277e-02 5.124e-02 -4.309e-03 / + CHEB/ -1.221e-01 -5.443e-02 2.350e-02 6.580e-03 / + CHEB/ -2.289e-02 -4.356e-02 -1.897e-03 5.544e-03 / + +! Reaction index: Chemkin #1473; RMG #119721 +! PDep reaction: PDepNetwork #476 +! Flux pairs: C6H8O(18509), C6H8O(18483); +C6H8O(18509)(+M)<=>C6H8O(18483)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.473e+00 2.267e+00 -4.968e-02 5.427e-04 / + CHEB/ -8.056e-01 4.722e-01 -7.638e-02 -1.700e-03 / + CHEB/ -4.136e-01 3.219e-01 -3.419e-02 -6.850e-03 / + CHEB/ -2.360e-01 1.661e-01 -7.650e-05 -7.465e-03 / + CHEB/ -1.185e-01 5.957e-02 1.281e-02 -3.775e-03 / + CHEB/ -5.163e-02 1.060e-02 1.007e-02 1.331e-04 / + +! Reaction index: Chemkin #1474; RMG #119093 +! PDep reaction: PDepNetwork #469 +! Flux pairs: O2(16), C2H2O3(19920); C2H2O(2806), C2H2O3(19920); +O2(16)+C2H2O(2806)(+M)<=>C2H2O3(19920)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.903e+00 1.999e+00 -7.109e-04 -4.007e-04 / + CHEB/ -6.219e-01 1.043e-03 7.272e-04 4.096e-04 / + CHEB/ -9.307e-02 -1.741e-04 -1.211e-04 -6.802e-05 / + CHEB/ -2.213e-02 1.129e-05 7.803e-06 4.326e-06 / + CHEB/ -1.526e-02 6.593e-06 4.605e-06 2.605e-06 / + CHEB/ -9.119e-03 1.745e-07 1.227e-07 7.032e-08 / + +! Reaction index: Chemkin #1475; RMG #120066 +! PDep reaction: PDepNetwork #469 +! Flux pairs: C2H2O(2806), CO2(135); O2(16), CH2O(115); +O2(16)+C2H2O(2806)(+M)<=>CO2(135)+CH2O(115)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.244e+01 -9.989e-04 -6.965e-04 -3.926e-04 / + CHEB/ 2.048e-01 1.051e-03 7.324e-04 4.126e-04 / + CHEB/ 4.696e-02 -1.719e-04 -1.196e-04 -6.718e-05 / + CHEB/ 1.347e-02 1.150e-05 7.952e-06 4.410e-06 / + CHEB/ 2.455e-03 6.145e-06 4.293e-06 2.429e-06 / + CHEB/ 9.609e-04 -1.889e-07 -1.308e-07 -7.275e-08 / + +! Reaction index: Chemkin #1476; RMG #120074 +! PDep reaction: PDepNetwork #477 +! Flux pairs: C2H2O3(19920), CO2(135); C2H2O3(19920), CH2O(115); +C2H2O3(19920)(+M)<=>CO2(135)+CH2O(115)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.057e+00 6.693e-01 -8.679e-02 2.315e-03 / + CHEB/ 2.727e+00 9.423e-01 -5.895e-02 -1.524e-02 / + CHEB/ -1.453e-01 3.317e-01 5.077e-02 -1.285e-02 / + CHEB/ -1.661e-01 1.469e-02 4.605e-02 4.115e-03 / + CHEB/ -5.356e-02 -4.121e-02 8.622e-03 7.114e-03 / + CHEB/ -1.284e-02 -1.987e-02 -5.405e-03 1.702e-03 / + +! Reaction index: Chemkin #1477; RMG #120067 +! PDep reaction: PDepNetwork #469 +! Flux pairs: O2(16), C2H2O3(20260); C2H2O(2806), C2H2O3(20260); +O2(16)+C2H2O(2806)(+M)<=>C2H2O3(20260)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.950e+00 1.999e+00 -7.066e-04 -3.983e-04 / + CHEB/ -3.802e-01 1.048e-03 7.305e-04 4.115e-04 / + CHEB/ -1.023e-01 -1.737e-04 -1.209e-04 -6.789e-05 / + CHEB/ -4.454e-02 1.116e-05 7.715e-06 4.277e-06 / + CHEB/ -1.985e-02 6.320e-06 4.415e-06 2.498e-06 / + CHEB/ -7.739e-03 -4.646e-10 6.399e-10 1.427e-09 / + +! Reaction index: Chemkin #1478; RMG #120629 +! PDep reaction: PDepNetwork #478 +! Flux pairs: C2H2O3(20260), C2H2O3(19920); +C2H2O3(20260)(+M)<=>C2H2O3(19920)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.125e+00 3.683e+00 -1.663e-01 -4.980e-02 / + CHEB/ -1.374e+00 2.968e-01 1.412e-01 2.873e-02 / + CHEB/ -4.519e-01 1.702e-02 1.954e-02 1.468e-02 / + CHEB/ -1.380e-01 -2.345e-02 -9.639e-03 1.366e-04 / + CHEB/ -5.775e-02 -1.220e-03 -2.350e-03 -2.039e-03 / + CHEB/ -2.876e-02 4.918e-03 1.735e-03 -3.418e-04 / + +! Reaction index: Chemkin #1479; RMG #120626 +! PDep reaction: PDepNetwork #478 +! Flux pairs: C2H2O3(20260), CO2(135); C2H2O3(20260), CH2O(115); +C2H2O3(20260)(+M)<=>CO2(135)+CH2O(115)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.769e+00 1.715e+00 -1.499e-01 -4.497e-02 / + CHEB/ -2.040e-01 3.059e-01 1.502e-01 3.507e-02 / + CHEB/ -9.347e-02 4.771e-03 1.352e-02 1.360e-02 / + CHEB/ -4.890e-02 -3.056e-02 -1.472e-02 -2.544e-03 / + CHEB/ -9.093e-03 -2.604e-03 -3.588e-03 -2.997e-03 / + CHEB/ 2.581e-03 4.926e-03 1.823e-03 -2.915e-04 / + +! Reaction index: Chemkin #1480; RMG #20911 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C8H10O(5064); +C8H10O(38)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.497e+01 1.624e+00 -2.909e-01 -2.145e-02 / + CHEB/ 2.815e+01 1.519e+00 -3.631e-02 -5.572e-02 / + CHEB/ -2.159e-01 4.707e-01 6.295e-02 1.061e-02 / + CHEB/ -3.866e-01 7.614e-02 4.407e-02 1.241e-02 / + CHEB/ -1.262e-01 -4.708e-02 3.786e-02 -3.679e-03 / + CHEB/ -3.163e-02 -2.419e-02 7.366e-03 -9.872e-04 / + +! Reaction index: Chemkin #1481; RMG #35570 +! Library reaction: restart_edge +! Flux pairs: C8H10O(106), C8H10O(5064); +C8H10O(106)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.996e+01 2.828e+00 -2.122e-01 1.473e-02 / + CHEB/ 2.330e+01 6.180e-01 1.853e-02 -6.289e-02 / + CHEB/ -3.976e-01 1.976e-01 5.383e-02 -2.357e-05 / + CHEB/ -3.084e-01 8.836e-02 2.104e-02 1.741e-02 / + CHEB/ -2.216e-01 6.030e-02 1.036e-02 5.973e-03 / + CHEB/ -1.333e-01 2.469e-02 1.256e-02 -1.201e-03 / + +! Reaction index: Chemkin #1482; RMG #35817 +! Library reaction: restart_edge +! Flux pairs: C8H10O(107), C8H10O(5064); +C8H10O(107)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.269e+01 7.853e-01 -3.142e-01 -9.901e-03 / + CHEB/ 2.215e+01 6.615e-01 7.186e-02 -3.534e-02 / + CHEB/ -6.450e-01 1.640e-01 5.068e-02 -8.151e-03 / + CHEB/ -4.567e-01 7.701e-02 3.894e-02 9.932e-03 / + CHEB/ -2.535e-01 5.530e-02 1.995e-02 6.031e-03 / + CHEB/ -1.159e-01 2.211e-02 9.149e-03 1.147e-03 / + +! Reaction index: Chemkin #1483; RMG #40899 +! Library reaction: restart_edge +! Flux pairs: C8H10O(110), C8H10O(5064); +C8H10O(110)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.617e+01 -1.220e+00 -4.329e-01 -3.483e-02 / + CHEB/ 2.492e+01 1.034e+00 3.611e-02 3.532e-03 / + CHEB/ -2.907e-01 2.638e-01 -4.508e-03 6.304e-04 / + CHEB/ -2.986e-01 1.569e-01 1.640e-02 2.018e-02 / + CHEB/ -1.776e-01 1.160e-01 8.216e-03 9.698e-03 / + CHEB/ -1.082e-01 5.398e-02 1.353e-03 -1.559e-03 / + +! Reaction index: Chemkin #1484; RMG #58369 +! Library reaction: restart_edge +! Flux pairs: C8H10O(111), C8H10O(5064); +C8H10O(111)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.428e+01 6.805e-01 -3.501e-01 -6.144e-02 / + CHEB/ 2.298e+01 7.470e-01 1.542e-01 -1.125e-02 / + CHEB/ -5.150e-01 1.370e-01 2.224e-02 9.241e-03 / + CHEB/ -4.222e-01 8.549e-02 2.556e-02 2.143e-02 / + CHEB/ -2.560e-01 6.354e-02 2.172e-02 7.588e-03 / + CHEB/ -1.255e-01 2.317e-02 1.079e-02 -7.785e-04 / + +! Reaction index: Chemkin #1485; RMG #58548 +! Library reaction: restart_edge +! Flux pairs: C8H10O(143), C8H10O(5064); +C8H10O(143)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.333e+01 -2.042e+00 -5.432e-01 3.827e-04 / + CHEB/ 3.015e+01 1.856e+00 -1.787e-02 7.496e-03 / + CHEB/ -4.000e-01 4.364e-01 4.119e-02 -1.758e-02 / + CHEB/ -4.764e-01 9.483e-02 6.584e-02 -2.442e-03 / + CHEB/ -1.673e-01 3.802e-02 2.480e-02 4.215e-03 / + CHEB/ -6.700e-02 3.050e-02 -3.533e-03 3.361e-03 / + +! Reaction index: Chemkin #1486; RMG #58866 +! Library reaction: restart_edge +! Flux pairs: C8H10O(145), C8H10O(5064); +C8H10O(145)(+M)=>C8H10O(5064)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.552e+00 -5.124e-01 -4.306e-01 -2.530e-02 / + CHEB/ 4.969e+00 1.373e+00 8.406e-02 3.322e-03 / + CHEB/ -2.155e-01 2.936e-01 3.512e-02 -5.557e-03 / + CHEB/ -4.198e-01 1.318e-01 4.355e-02 -5.301e-04 / + CHEB/ -1.956e-01 9.105e-02 2.526e-02 -3.138e-03 / + CHEB/ -9.363e-02 3.831e-02 1.084e-02 -1.168e-03 / + +! Reaction index: Chemkin #1487; RMG #121537 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); 2BF_radical_2(6), 2BF(1); +! Estimated using template [C/H/Cs2;C_rad/H/NonDeC] for rate rule [C/H/Cs2CO;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! family: H_Abstraction +2BF_radical_2(6)+C8H12O2(4987)<=>C8H11O2(19522)+2BF(1) 2.962428e-04 4.340 1.275 + +! Reaction index: Chemkin #1488; RMG #121538 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); 2BF_radical_1(4), 2BF(1); +! Estimated using template [C/H/Cs2;C_rad/H/NonDeC] for rate rule [C/H/Cs2CO;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! family: H_Abstraction +2BF_radical_1(4)+C8H12O2(4987)<=>C8H11O2(19522)+2BF(1) 2.962428e-04 4.340 1.275 + +! Reaction index: Chemkin #1489; RMG #121539 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); 2BF_radical_0(2), 2BF(1); +! Estimated using template [C/H/Cs2;C_rad/H2/Cs] for rate rule [C/H/Cs2CO;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +2BF_radical_0(2)+C8H12O2(4987)<=>C8H11O2(19522)+2BF(1) 4.013970e-04 4.340 2.025 + +! Reaction index: Chemkin #1490; RMG #121540 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); C8H11O(10), 2BF(1); +! Estimated using template [C/H/Cs2;Cd_rad/Cd] for rate rule [C/H/Cs2CO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! family: H_Abstraction +C8H11O(10)+C8H12O2(4987)<=>C8H11O2(19522)+2BF(1) 2.226565e-03 4.340 5.225 + +! Reaction index: Chemkin #1491; RMG #121541 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); C8H11O(12), 2BF(1); +! Estimated using template [C/H/Cs2;Cd_rad/Cd] for rate rule [C/H/Cs2CO;Cd_rad/Cd] +! Euclidian distance = 1.0 +! family: H_Abstraction +C8H11O(12)+C8H12O2(4987)<=>C8H11O2(19522)+2BF(1) 2.226565e-03 4.340 5.225 + +! Reaction index: Chemkin #1492; RMG #121542 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); C8H11O(14), 2BF(1); +! Estimated using template [C/H/Cs2;Cd_sec_rad] for rate rule [C/H/Cs2CO;Cd_rad/NonDeO] +! Euclidian distance = 1.4142135623730951 +! family: H_Abstraction +C8H11O(14)+C8H12O2(4987)<=>C8H11O2(19522)+2BF(1) 1.712904e-03 4.340 -2.050 + +! Reaction index: Chemkin #1493; RMG #118346 +! PDep reaction: PDepNetwork #472 +! Flux pairs: C8H11O2(19522), C8H11O2(19636); +C8H11O2(19522)(+M)<=>C8H11O2(19636)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.424e+00 8.968e-01 -2.419e-01 3.084e-02 / + CHEB/ 6.222e+00 1.234e+00 -2.116e-01 -2.747e-02 / + CHEB/ -5.192e-01 6.176e-01 -4.722e-03 -4.824e-02 / + CHEB/ -3.712e-01 2.994e-01 3.308e-02 -2.188e-02 / + CHEB/ -2.194e-01 1.354e-01 2.659e-02 -5.633e-03 / + CHEB/ -9.906e-02 3.098e-02 2.280e-02 -4.953e-04 / + +! Reaction index: Chemkin #1494; RMG #120179 +! PDep reaction: PDepNetwork #472 +! Flux pairs: C8H11O2(19522), H(19); C8H11O2(19522), C8H10O2(20303); +C8H11O2(19522)(+M)<=>H(19)+C8H10O2(20303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.607e+00 -3.994e-01 -4.037e-01 3.673e-02 / + CHEB/ 1.202e+01 1.486e+00 -7.563e-02 -9.523e-02 / + CHEB/ 1.555e-01 3.293e-01 1.590e-01 -3.489e-02 / + CHEB/ -1.116e-01 1.210e-01 7.093e-02 1.013e-02 / + CHEB/ -9.800e-02 8.280e-02 2.195e-02 5.074e-03 / + CHEB/ -7.069e-02 1.282e-02 1.322e-02 3.164e-03 / + +! Reaction index: Chemkin #1495; RMG #121557 +! PDep reaction: PDepNetwork #480 +! Flux pairs: C8H11O2(19636), H(19); C8H11O2(19636), C8H10O2(20303); +C8H11O2(19636)(+M)<=>H(19)+C8H10O2(20303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.704e+00 6.645e-01 -2.321e-01 3.606e-02 / + CHEB/ 1.532e+01 5.635e-01 -7.318e-02 -4.658e-02 / + CHEB/ -1.343e-01 1.682e-01 4.808e-02 -3.245e-02 / + CHEB/ -1.339e-01 1.174e-01 2.403e-02 -9.816e-03 / + CHEB/ -1.093e-01 8.651e-02 1.286e-02 -5.473e-03 / + CHEB/ -5.911e-02 3.044e-02 1.474e-02 -9.138e-04 / + +! Reaction index: Chemkin #1496; RMG #122390 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); O2(16), hydroperoxyl(17); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C8H11O2(19636)<=>hydroperoxyl(17)+C8H10O2(20303) 1.144180e+13 0.000 2.764 + +! Reaction index: Chemkin #1497; RMG #20908 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C8H10O(5062); +C8H10O(38)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.269e+01 -3.763e-01 -2.909e-01 -2.145e-02 / + CHEB/ 2.848e+01 1.519e+00 -3.631e-02 -5.572e-02 / + CHEB/ -1.622e-01 4.707e-01 6.295e-02 1.061e-02 / + CHEB/ -3.726e-01 7.614e-02 4.407e-02 1.241e-02 / + CHEB/ -1.213e-01 -4.708e-02 3.786e-02 -3.679e-03 / + CHEB/ -2.990e-02 -2.419e-02 7.366e-03 -9.872e-04 / + +! Reaction index: Chemkin #1498; RMG #35621 +! Library reaction: restart_edge +! Flux pairs: C8H10O(106), C8H10O(5062); +C8H10O(106)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.768e+01 8.284e-01 -2.122e-01 1.473e-02 / + CHEB/ 2.362e+01 6.180e-01 1.853e-02 -6.289e-02 / + CHEB/ -3.439e-01 1.976e-01 5.383e-02 -2.357e-05 / + CHEB/ -2.944e-01 8.836e-02 2.104e-02 1.741e-02 / + CHEB/ -2.167e-01 6.030e-02 1.036e-02 5.973e-03 / + CHEB/ -1.316e-01 2.469e-02 1.256e-02 -1.201e-03 / + +! Reaction index: Chemkin #1499; RMG #35814 +! Library reaction: restart_edge +! Flux pairs: C8H10O(107), C8H10O(5062); +C8H10O(107)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.052e+01 1.912e+00 -5.537e-02 -2.525e-02 / + CHEB/ 3.748e+01 -5.487e-03 -3.092e-03 -1.068e-03 / + CHEB/ -1.322e+00 8.999e-02 5.484e-02 2.339e-02 / + CHEB/ -3.555e-01 3.695e-03 2.581e-03 1.460e-03 / + CHEB/ -1.618e-01 -1.209e-02 -6.379e-03 -1.698e-03 / + CHEB/ -1.336e-01 1.286e-02 7.197e-03 2.446e-03 / + +! Reaction index: Chemkin #1500; RMG #40896 +! Library reaction: restart_edge +! Flux pairs: C8H10O(110), C8H10O(5062); +C8H10O(110)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.404e+01 8.209e-01 -3.634e-01 -3.135e-02 / + CHEB/ 4.153e+01 -4.583e-01 -5.174e-02 4.158e-02 / + CHEB/ -2.002e+00 5.086e-01 8.545e-02 -1.411e-02 / + CHEB/ -3.979e-01 1.381e-01 -2.781e-02 -8.015e-03 / + CHEB/ -8.973e-02 -2.046e-03 1.909e-03 1.187e-03 / + CHEB/ -1.106e-01 3.200e-02 9.741e-03 -8.190e-03 / + +! Reaction index: Chemkin #1501; RMG #58366 +! Library reaction: restart_edge +! Flux pairs: C8H10O(111), C8H10O(5062); +C8H10O(111)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.219e+01 1.903e+00 -6.041e-02 -2.754e-02 / + CHEB/ 3.877e+01 -3.080e-03 -1.490e-03 -3.679e-04 / + CHEB/ -1.657e+00 9.487e-02 5.745e-02 2.429e-02 / + CHEB/ -2.521e-01 -3.688e-04 3.049e-05 4.677e-04 / + CHEB/ -1.454e-01 -1.042e-02 -5.230e-03 -1.061e-03 / + CHEB/ -1.616e-01 1.557e-02 8.766e-03 2.992e-03 / + +! Reaction index: Chemkin #1502; RMG #58545 +! Library reaction: restart_edge +! Flux pairs: C8H10O(143), C8H10O(5062); +C8H10O(143)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.924e+01 6.656e-01 -5.219e-01 -7.032e-02 / + CHEB/ 4.351e+01 4.178e-01 1.806e-01 2.516e-02 / + CHEB/ -2.381e+00 7.191e-01 1.934e-01 -2.131e-02 / + CHEB/ -1.564e-01 -1.279e-01 -1.686e-02 2.331e-02 / + CHEB/ 1.924e-02 -5.029e-02 -3.472e-04 4.749e-03 / + CHEB/ -1.224e-01 8.538e-02 9.757e-03 -1.045e-02 / + +! Reaction index: Chemkin #1503; RMG #58863 +! Library reaction: restart_edge +! Flux pairs: C8H10O(145), C8H10O(5062); +C8H10O(145)(+M)=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.383e+01 1.341e+00 -2.749e-01 -5.132e-02 / + CHEB/ 1.900e+01 1.420e-01 7.222e-02 1.985e-02 / + CHEB/ -1.969e+00 5.097e-01 1.554e-01 -4.588e-03 / + CHEB/ -2.001e-01 -1.254e-02 6.280e-03 9.037e-03 / + CHEB/ -2.620e-02 -5.201e-02 8.151e-03 1.312e-02 / + CHEB/ -1.190e-01 3.436e-02 6.029e-03 -1.563e-03 / + +! Reaction index: Chemkin #1504; RMG #120689 +! PDep reaction: PDepNetwork #479 +! Flux pairs: C8H10O(5064), C8H10O(5062); +C8H10O(5064)(+M)<=>C8H10O(5062)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.414e+00 2.310e+00 -1.250e-01 -1.807e-02 / + CHEB/ -1.096e+00 6.751e-01 -9.364e-02 1.088e-02 / + CHEB/ -4.139e-01 3.842e-01 -2.860e-02 -1.634e-02 / + CHEB/ -1.925e-01 1.673e-01 4.051e-02 -1.383e-02 / + CHEB/ -1.364e-01 4.836e-02 4.748e-02 -2.728e-03 / + CHEB/ -9.872e-02 9.558e-03 1.911e-02 2.802e-03 / + +! Reaction index: Chemkin #1505; RMG #11241 +! Library reaction: restart_edge +! Flux pairs: O2(16), C6H7O3(2188); C6H7O(39), C6H7O3(2188); +O2(16)+C6H7O(39)(+M)=>C6H7O3(2188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.695e+00 -1.116e+00 -1.972e-01 8.272e-03 / + CHEB/ 1.838e+00 8.390e-01 -2.053e-02 -5.722e-02 / + CHEB/ 1.780e-01 1.620e-01 1.038e-01 -1.533e-02 / + CHEB/ 6.980e-02 3.574e-02 4.304e-02 1.454e-02 / + CHEB/ 9.096e-03 8.753e-03 1.053e-02 1.050e-02 / + CHEB/ -1.932e-02 -1.653e-02 1.169e-03 5.961e-03 / + +! Reaction index: Chemkin #1506; RMG #12813 +! Library reaction: restart_edge +! Flux pairs: C6H7O3(52), C6H7O3(2188); +C6H7O3(52)(+M)=>C6H7O3(2188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.163e+00 7.552e-01 -1.654e-01 8.840e-03 / + CHEB/ 5.084e+00 8.629e-01 -5.999e-02 -4.583e-02 / + CHEB/ -2.269e-01 2.543e-01 8.218e-02 -2.728e-02 / + CHEB/ -1.149e-01 5.394e-02 5.433e-02 6.088e-03 / + CHEB/ -4.802e-02 -1.185e-03 1.985e-02 1.169e-02 / + CHEB/ -6.449e-03 -2.297e-02 4.378e-03 8.442e-03 / + +! Reaction index: Chemkin #1507; RMG #22052 +! Library reaction: restart_edge +! Flux pairs: hydroperoxyl(17), C6H7O3(2188); C6H6O(65), C6H7O3(2188); +hydroperoxyl(17)+C6H6O(65)(+M)=>C6H7O3(2188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.139e+00 -8.709e-01 -2.475e-01 -3.575e-04 / + CHEB/ 4.487e+00 6.823e-01 7.985e-02 -6.339e-02 / + CHEB/ 5.079e-01 9.015e-02 9.183e-02 1.436e-02 / + CHEB/ 1.622e-01 4.257e-02 2.622e-02 1.510e-02 / + CHEB/ 3.176e-02 1.136e-02 8.671e-03 5.851e-03 / + CHEB/ -1.131e-02 -1.644e-02 -1.081e-03 4.237e-03 / + +! Reaction index: Chemkin #1508; RMG #11240 +! Library reaction: restart_edge +! Flux pairs: O2(16), C6H7O3(2187); C6H7O(39), C6H7O3(2187); +O2(16)+C6H7O(39)(+M)=>C6H7O3(2187)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.305e-01 -6.685e-01 -2.632e-01 -2.969e-02 / + CHEB/ 7.165e+00 4.708e-01 1.216e-01 -3.288e-02 / + CHEB/ 2.477e-01 7.777e-02 6.308e-02 2.108e-02 / + CHEB/ 8.806e-02 5.894e-02 2.658e-02 7.811e-03 / + CHEB/ 1.285e-02 1.475e-02 1.082e-02 5.160e-03 / + CHEB/ -1.492e-02 -1.557e-02 -1.949e-03 3.995e-03 / + +! Reaction index: Chemkin #1509; RMG #12812 +! Library reaction: restart_edge +! Flux pairs: C6H7O3(52), C6H7O3(2187); +C6H7O3(52)(+M)=>C6H7O3(2187)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.772e+00 1.308e+00 -2.681e-01 -2.737e-02 / + CHEB/ 1.124e+01 4.689e-01 1.168e-01 -3.514e-02 / + CHEB/ -6.706e-02 9.071e-02 6.540e-02 1.850e-02 / + CHEB/ -1.118e-01 6.641e-02 2.894e-02 7.237e-03 / + CHEB/ -5.844e-02 1.624e-02 1.199e-02 5.592e-03 / + CHEB/ -6.044e-03 -1.641e-02 -1.331e-03 4.715e-03 / + +! Reaction index: Chemkin #1510; RMG #22051 +! Library reaction: restart_edge +! Flux pairs: hydroperoxyl(17), C6H7O3(2187); C6H6O(65), C6H7O3(2187); +hydroperoxyl(17)+C6H6O(65)(+M)=>C6H7O3(2187)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.329e+00 -6.188e-01 -2.517e-01 -3.363e-02 / + CHEB/ 8.449e+00 4.721e-01 1.329e-01 -2.624e-02 / + CHEB/ 6.803e-01 5.555e-02 5.873e-02 2.603e-02 / + CHEB/ 1.968e-01 4.842e-02 2.268e-02 8.392e-03 / + CHEB/ 3.692e-02 1.253e-02 8.968e-03 4.357e-03 / + CHEB/ -8.706e-03 -1.498e-02 -3.188e-03 2.775e-03 / + +! Reaction index: Chemkin #1511; RMG #123011 +! PDep reaction: PDepNetwork #484 +! Flux pairs: C6H7O3(2187), C6H7O3(2188); +C6H7O3(2187)(+M)<=>C6H7O3(2188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.762e+00 1.490e+00 -5.019e-01 6.885e-02 / + CHEB/ 1.384e+01 9.944e-01 -8.110e-02 -8.774e-02 / + CHEB/ -2.382e-01 1.283e-01 1.225e-01 -2.473e-02 / + CHEB/ -2.496e-01 1.880e-01 2.533e-02 -7.357e-03 / + CHEB/ -1.925e-01 1.500e-01 1.017e-02 -1.077e-02 / + CHEB/ -1.030e-01 6.570e-02 1.193e-02 -5.022e-03 / + +! Reaction index: Chemkin #1512; RMG #11239 +! Library reaction: restart_edge +! Flux pairs: O2(16), C6H7O3(2186); C6H7O(39), C6H7O3(2186); +O2(16)+C6H7O(39)(+M)=>C6H7O3(2186)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.621e+00 -1.034e+00 -2.186e-01 8.605e-03 / + CHEB/ 2.708e+00 7.919e-01 1.542e-02 -6.407e-02 / + CHEB/ 2.890e-01 1.316e-01 1.043e-01 -5.190e-03 / + CHEB/ 9.979e-02 3.895e-02 3.551e-02 1.647e-02 / + CHEB/ 1.718e-02 1.049e-02 9.420e-03 8.676e-03 / + CHEB/ -1.568e-02 -1.671e-02 6.050e-04 5.235e-03 / + +! Reaction index: Chemkin #1513; RMG #12811 +! Library reaction: restart_edge +! Flux pairs: C6H7O3(52), C6H7O3(2186); +C6H7O3(52)(+M)=>C6H7O3(2186)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.855e+00 8.643e-01 -2.002e-01 1.342e-02 / + CHEB/ 6.140e+00 8.173e-01 -1.618e-02 -5.915e-02 / + CHEB/ -9.638e-02 1.974e-01 9.636e-02 -1.823e-02 / + CHEB/ -8.375e-02 5.134e-02 4.482e-02 1.202e-02 / + CHEB/ -4.200e-02 4.243e-03 1.466e-02 1.096e-02 / + CHEB/ -3.737e-03 -2.117e-02 2.516e-03 7.247e-03 / + +! Reaction index: Chemkin #1514; RMG #22050 +! Library reaction: restart_edge +! Flux pairs: hydroperoxyl(17), C6H7O3(2186); C6H6O(65), C6H7O3(2186); +hydroperoxyl(17)+C6H6O(65)(+M)=>C6H7O3(2186)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.381e+00 -8.362e-01 -2.480e-01 -3.886e-03 / + CHEB/ 5.100e+00 6.689e-01 8.998e-02 -6.060e-02 / + CHEB/ 6.455e-01 7.565e-02 8.955e-02 1.864e-02 / + CHEB/ 1.921e-01 4.100e-02 2.384e-02 1.487e-02 / + CHEB/ 4.010e-02 1.176e-02 8.113e-03 5.108e-03 / + CHEB/ -8.110e-03 -1.618e-02 -1.567e-03 3.799e-03 / + +! Reaction index: Chemkin #1515; RMG #123080 +! PDep reaction: PDepNetwork #485 +! Flux pairs: C6H7O3(2186), C6H7O3(2188); +C6H7O3(2186)(+M)<=>C6H7O3(2188)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.618e+00 1.151e+00 -2.111e-01 6.063e-03 / + CHEB/ 2.950e+00 1.082e+00 -6.319e-02 -2.283e-02 / + CHEB/ -5.017e-01 2.867e-01 2.232e-03 1.177e-02 / + CHEB/ -1.841e-01 9.931e-02 -1.645e-02 1.008e-02 / + CHEB/ -1.142e-01 7.363e-02 -9.553e-03 9.138e-06 / + CHEB/ -7.392e-02 4.441e-02 4.949e-04 -2.272e-03 / + +! Reaction index: Chemkin #1516; RMG #123012 +! PDep reaction: PDepNetwork #484 +! Flux pairs: C6H7O3(2187), C6H7O3(2186); +C6H7O3(2187)(+M)<=>C6H7O3(2186)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.762e+00 6.080e-01 -2.134e-01 3.833e-02 / + CHEB/ 5.576e+00 8.913e-01 -2.578e-01 1.749e-02 / + CHEB/ -1.476e-01 4.290e-01 -5.441e-02 -2.918e-02 / + CHEB/ -1.369e-01 1.842e-01 1.591e-02 -2.445e-02 / + CHEB/ -1.104e-01 1.092e-01 1.084e-02 -8.637e-03 / + CHEB/ -8.109e-02 7.253e-02 3.823e-03 -3.236e-03 / + +! Reaction index: Chemkin #1517; RMG #122817 +! PDep reaction: PDepNetwork #483 +! Flux pairs: C6H7O3(2188), OH(18); C6H7O3(2188), C6H6O2(21154); +C6H7O3(2188)(+M)<=>OH(18)+C6H6O2(21154)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.075e+00 -2.652e-01 -2.788e-01 -9.257e-03 / + CHEB/ 5.675e+00 8.755e-01 2.172e-02 5.653e-03 / + CHEB/ -2.697e-01 1.698e-01 -3.307e-02 1.650e-02 / + CHEB/ -1.450e-01 1.021e-01 -1.867e-02 -1.038e-02 / + CHEB/ -6.260e-02 8.995e-02 5.035e-03 -8.403e-03 / + CHEB/ -3.664e-02 4.927e-02 6.657e-03 -2.578e-03 / + +! Reaction index: Chemkin #1518; RMG #123044 +! PDep reaction: PDepNetwork #484 +! Flux pairs: C6H7O3(2187), OH(18); C6H7O3(2187), C6H6O2(21154); +C6H7O3(2187)(+M)<=>OH(18)+C6H6O2(21154)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.052e+00 -1.228e+00 -2.544e-01 4.075e-02 / + CHEB/ 6.947e+00 1.073e+00 -2.727e-01 4.676e-03 / + CHEB/ -8.447e-02 4.397e-01 -1.388e-02 -4.364e-02 / + CHEB/ -1.754e-01 1.556e-01 4.705e-02 -2.638e-02 / + CHEB/ -6.576e-02 1.011e-01 1.988e-02 -5.918e-03 / + CHEB/ -2.282e-02 7.454e-02 5.185e-03 -2.198e-03 / + +! Reaction index: Chemkin #1519; RMG #123082 +! PDep reaction: PDepNetwork #485 +! Flux pairs: C6H7O3(2186), OH(18); C6H7O3(2186), C6H6O2(21154); +C6H7O3(2186)(+M)<=>OH(18)+C6H6O2(21154)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.533e+00 3.683e-01 -6.774e-02 9.881e-03 / + CHEB/ 5.253e+00 3.326e-01 -9.356e-02 3.890e-02 / + CHEB/ -1.817e-01 1.986e-01 -6.813e-02 -3.636e-03 / + CHEB/ -9.828e-02 1.110e-01 -1.879e-02 -1.864e-02 / + CHEB/ -7.027e-02 6.768e-02 -6.966e-04 -1.027e-02 / + CHEB/ -5.092e-02 4.201e-02 2.236e-03 -4.385e-03 / + +! Reaction index: Chemkin #1520; RMG #123419 +! PDep reaction: PDepNetwork #495 +! Flux pairs: C6H6O2(21193), C6H6O2(21154); +C6H6O2(21193)(+M)<=>C6H6O2(21154)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.937e+00 2.094e+00 -3.319e-02 7.758e-03 / + CHEB/ -4.881e-01 1.750e-01 -5.931e-02 1.289e-02 / + CHEB/ -1.823e-01 1.404e-01 -4.215e-02 6.756e-03 / + CHEB/ -1.084e-01 9.975e-02 -2.341e-02 7.950e-04 / + CHEB/ -7.130e-02 6.525e-02 -9.773e-03 -2.473e-03 / + CHEB/ -4.828e-02 4.139e-02 -2.795e-03 -2.943e-03 / + +! Reaction index: Chemkin #1521; RMG #123716 +! PDep reaction: PDepNetwork #492 +! Flux pairs: C6H6O2(21154), C6H6O2(21193); O2(16), O2(16); +O2(16)+C6H6O2(21154)(+M)<=>O2(16)+C6H6O2(21193)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.477e+01 -8.610e-06 -6.008e-06 -3.392e-06 / + CHEB/ 2.464e+01 5.810e-06 4.054e-06 2.289e-06 / + CHEB/ 5.403e-02 -1.679e-07 -1.171e-07 -6.611e-08 / + CHEB/ 3.978e-02 1.564e-08 1.091e-08 6.158e-09 / + CHEB/ 3.249e-02 1.807e-08 1.261e-08 7.119e-09 / + CHEB/ 2.530e-02 2.968e-09 2.071e-09 1.169e-09 / + +! Reaction index: Chemkin #1522; RMG #123875 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_2(6)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 2.855610e+13 -0.375 0.506 + +! Reaction index: Chemkin #1523; RMG #123883 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_1(4)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 2.855610e+13 -0.375 0.615 + +! Reaction index: Chemkin #1524; RMG #123891 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +2BF_radical_3(8)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 2.855610e+13 -0.375 2.502 + +! Reaction index: Chemkin #1525; RMG #123899 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +2BF_radical_0(2)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1526; RMG #123907 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C8H11O(10), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(10)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1527; RMG #123915 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C8H11O(12), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(12)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1528; RMG #123923 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C8H11O(14), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C8H11O(14)+C8H11O2(19636)<=>C8H10O2(20303)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1529; RMG #124352 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +hydroperoxyl(17)+C8H11O2(19636)<=>H2O2(54)+C8H10O2(20303) 1.210000e+13 0.000 0.708 + +! Reaction index: Chemkin #1530; RMG #124532 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); H(19), H2(63); +! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +H(19)+C8H11O2(19636)<=>H2(63)+C8H10O2(20303) 2.000000e+13 0.000 0.284 + +! Reaction index: Chemkin #1531; RMG #124659 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); R1_44(29), P1_44(83); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +R1_44(29)+C8H11O2(19636)<=>P1_44(83)+C8H10O2(20303) 8.490000e+13 0.000 0.191 + +! Reaction index: Chemkin #1532; RMG #125185 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); CHO(108), CH2O(115); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +CHO(108)+C8H11O2(19636)<=>CH2O(115)+C8H10O2(20303) 1.810000e+14 0.000 0.748 + +! Reaction index: Chemkin #1533; RMG #125235 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C4H3O2(97)+C8H11O2(19636)<=>C4H4O2(128)+C8H10O2(20303) 1.810000e+13 0.000 1.181 + +! Reaction index: Chemkin #1534; RMG #125259 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C4H3O2(126)+C8H11O2(19636)<=>C4H4O2(128)+C8H10O2(20303) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1535; RMG #125303 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); OH(18), H2O(147); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +OH(18)+C8H11O2(19636)<=>H2O(147)+C8H10O2(20303) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #1536; RMG #125491 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H12O2(4987); C8H11O2(19522), C8H10O2(20303); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R +C8H11O2(19522)+C8H11O2(19636)<=>C8H10O2(20303)+C8H12O2(4987) 3.470000e+14 -0.750 1.760 + +! Reaction index: Chemkin #1537; RMG #123391 +! PDep reaction: PDepNetwork #486 +! Flux pairs: C6H6O2(21154), C6H6O2(21254); +C6H6O2(21154)(+M)<=>C6H6O2(21254)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.601e+00 1.540e-01 -4.695e-02 1.354e-02 / + CHEB/ 6.550e+00 2.789e-01 -8.036e-02 2.199e-02 / + CHEB/ -1.720e-01 2.088e-01 -4.964e-02 1.107e-02 / + CHEB/ -1.247e-01 1.313e-01 -1.990e-02 1.830e-03 / + CHEB/ -7.576e-02 7.095e-02 -2.239e-03 -2.046e-03 / + CHEB/ -4.284e-02 3.379e-02 3.433e-03 -1.791e-03 / + +! Reaction index: Chemkin #1538; RMG #123421 +! PDep reaction: PDepNetwork #495 +! Flux pairs: C6H6O2(21193), C6H6O2(21254); +C6H6O2(21193)(+M)<=>C6H6O2(21254)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.503e+00 2.312e-01 -5.902e-02 1.802e-02 / + CHEB/ 2.574e+00 3.986e-01 -1.032e-01 2.302e-02 / + CHEB/ -2.284e-01 2.858e-01 -4.862e-02 9.183e-03 / + CHEB/ -2.669e-01 1.600e-01 -8.810e-03 -3.461e-03 / + CHEB/ -1.013e-01 7.492e-02 9.456e-03 -5.456e-03 / + CHEB/ -1.512e-02 3.023e-02 9.596e-03 -2.383e-03 / + +! Reaction index: Chemkin #1539; RMG #133447 +! PDep reaction: PDepNetwork #615 +! Flux pairs: C6H6O2(21493), C6H6O2(21154); +C6H6O2(21493)(+M)<=>C6H6O2(21154)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.786e+00 5.875e-01 -1.285e-01 3.434e-02 / + CHEB/ 9.438e-01 9.192e-01 -1.463e-01 2.741e-02 / + CHEB/ -2.641e-01 4.819e-01 -2.101e-03 -1.277e-02 / + CHEB/ -4.338e-01 1.669e-01 5.049e-02 -1.510e-02 / + CHEB/ -3.203e-01 2.923e-02 3.197e-02 -2.055e-03 / + CHEB/ -1.806e-01 -4.020e-03 3.228e-03 4.230e-03 / + +! Reaction index: Chemkin #1540; RMG #133446 +! PDep reaction: PDepNetwork #615 +! Flux pairs: C6H6O2(21493), C6H6O2(21193); +C6H6O2(21493)(+M)<=>C6H6O2(21193)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.742e+00 6.755e-01 -1.369e-01 3.522e-02 / + CHEB/ 1.328e+00 1.044e+00 -1.474e-01 2.437e-02 / + CHEB/ -4.695e-01 5.244e-01 1.229e-02 -1.687e-02 / + CHEB/ -5.607e-01 1.626e-01 6.087e-02 -1.535e-02 / + CHEB/ -2.940e-01 1.703e-02 3.205e-02 -1.890e-04 / + CHEB/ -1.074e-01 -9.042e-03 -1.019e-03 4.932e-03 / + +! Reaction index: Chemkin #1541; RMG #133383 +! PDep reaction: PDepNetwork #615 +! Flux pairs: C6H6O2(21493), C6H6O2(21254); +C6H6O2(21493)(+M)<=>C6H6O2(21254)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.675e+00 2.268e+00 -4.415e-02 6.731e-03 / + CHEB/ -9.262e-01 4.720e-01 -6.692e-02 7.968e-03 / + CHEB/ -5.095e-01 3.190e-01 -2.431e-02 -1.996e-03 / + CHEB/ -3.049e-01 1.587e-01 1.049e-02 -6.867e-03 / + CHEB/ -1.597e-01 4.711e-02 2.214e-02 -5.297e-03 / + CHEB/ -6.915e-02 -3.540e-03 1.602e-02 -1.259e-03 / + +! Reaction index: Chemkin #1542; RMG #126687 +! PDep reaction: PDepNetwork #541 +! Flux pairs: C6H6O2(21254), C6H6O2(21493); O2(16), O2(16); +O2(16)+C6H6O2(21254)(+M)<=>O2(16)+C6H6O2(21493)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.222e+01 -4.279e-06 -2.986e-06 -1.686e-06 / + CHEB/ 3.815e+01 2.822e-06 1.969e-06 1.111e-06 / + CHEB/ 1.283e-01 -4.632e-08 -3.232e-08 -1.825e-08 / + CHEB/ 1.160e-02 1.935e-09 1.350e-09 7.622e-10 / + CHEB/ -2.893e-03 9.243e-09 6.449e-09 3.641e-09 / + CHEB/ -2.652e-04 2.088e-09 1.457e-09 8.226e-10 / + +! Reaction index: Chemkin #1543; RMG #127322 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(38); CHCHO(58), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +CHCHO(58)+2BF_radical_3(8)<=>CH2CHO(193)+C8H10O(38) 1.262218e+13 -0.199 0.000 + +! Reaction index: Chemkin #1544; RMG #127323 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), C8H10O(38); C2H2O(2806), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C2H2O(2806)+2BF_radical_3(8)<=>CH2CHO(193)+C8H10O(38) 2.105300e+14 -0.550 0.646 + +! Reaction index: Chemkin #1545; RMG #127324 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(38); CHCHO(58), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +CHCHO(58)+2BF_radical_2(6)<=>CH2CHO(193)+C8H10O(38) 1.262218e+13 -0.199 0.000 + +! Reaction index: Chemkin #1546; RMG #127325 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(38); C2H2O(2806), CH2CHO(193); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C2H2O(2806)+2BF_radical_2(6)<=>CH2CHO(193)+C8H10O(38) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1547; RMG #131152 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C6H7O(39), C6H8O(137); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(39)+C8H11O2(19636)<=>C6H8O(137)+C8H10O2(20303) 2.855610e+13 -0.375 2.446 + +! Reaction index: Chemkin #1548; RMG #131160 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); C6H7O(36), C6H8O(137); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C6H7O(36)+C8H11O2(19636)<=>C6H8O(137)+C8H10O2(20303) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1549; RMG #131376 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(4987), C8H11O2(19522); OH(18), H2O(147); +! From training reaction 47 used for C/H/Cs2CO;O_pri_rad +! Exact match found for rate rule [C/H/Cs2CO;O_pri_rad] +! Euclidian distance = 0 +! family: H_Abstraction +OH(18)+C8H12O2(4987)<=>H2O(147)+C8H11O2(19522) 4.920000e+03 2.700 -4.033 + +! Reaction index: Chemkin #1550; RMG #125745 +! PDep reaction: PDepNetwork #486 +! Flux pairs: C6H6O2(21154), C6H6O2(21490); +C6H6O2(21154)(+M)<=>C6H6O2(21490)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.915e+00 2.758e-01 -8.658e-02 1.736e-02 / + CHEB/ 1.081e+01 5.209e-01 -9.895e-02 3.307e-02 / + CHEB/ 1.128e-01 3.314e-01 -5.031e-02 4.932e-03 / + CHEB/ 2.244e-02 1.770e-01 -3.542e-03 -5.369e-03 / + CHEB/ -1.221e-01 7.610e-02 1.361e-02 -4.953e-03 / + CHEB/ -1.484e-01 2.517e-02 1.082e-02 -1.233e-03 / + +! Reaction index: Chemkin #1551; RMG #126409 +! PDep reaction: PDepNetwork #495 +! Flux pairs: C6H6O2(21193), C6H6O2(21490); +C6H6O2(21193)(+M)<=>C6H6O2(21490)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.362e+00 3.666e-01 -9.543e-02 1.960e-02 / + CHEB/ 6.302e+00 6.591e-01 -1.124e-01 3.103e-02 / + CHEB/ 1.904e-02 4.053e-01 -4.271e-02 -7.278e-04 / + CHEB/ -1.087e-01 1.970e-01 1.318e-02 -1.059e-02 / + CHEB/ -1.620e-01 7.201e-02 2.557e-02 -6.864e-03 / + CHEB/ -1.288e-01 1.856e-02 1.379e-02 -6.251e-04 / + +! Reaction index: Chemkin #1552; RMG #126560 +! PDep reaction: PDepNetwork #533 +! Flux pairs: C6H6O2(21254), C6H6O2(21490); +C6H6O2(21254)(+M)<=>C6H6O2(21490)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.305e+01 2.045e+00 -4.019e-02 -3.431e-03 / + CHEB/ 1.636e+01 1.677e-01 -2.352e-02 1.396e-02 / + CHEB/ -5.918e-01 1.214e-01 -2.818e-02 3.838e-03 / + CHEB/ -8.772e-02 8.440e-02 -1.900e-02 7.812e-05 / + CHEB/ -1.710e-02 5.264e-02 -8.610e-03 -1.666e-03 / + CHEB/ -2.790e-02 2.843e-02 -1.147e-03 -1.984e-03 / + +! Reaction index: Chemkin #1553; RMG #133382 +! PDep reaction: PDepNetwork #615 +! Flux pairs: C6H6O2(21493), C6H6O2(21490); +C6H6O2(21493)(+M)<=>C6H6O2(21490)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.181e+00 3.688e+00 -2.098e-02 -4.885e-03 / + CHEB/ -2.010e+00 -3.913e-01 -1.000e-02 1.371e-02 / + CHEB/ 8.558e-03 -9.390e-02 -5.583e-02 5.229e-03 / + CHEB/ 1.722e-01 1.612e-01 -5.024e-02 -4.231e-03 / + CHEB/ -3.528e-02 2.218e-01 9.203e-04 -1.365e-02 / + CHEB/ -1.385e-01 1.240e-01 4.837e-02 -1.331e-02 / + +! Reaction index: Chemkin #1554; RMG #121007 +! PDep reaction: PDepNetwork #479 +! Flux pairs: C8H10O(5064), C8H10O(20567); +C8H10O(5064)(+M)<=>C8H10O(20567)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.250e+01 3.315e+00 -2.968e-01 -7.150e-02 / + CHEB/ 1.489e+01 3.877e-01 1.622e-01 1.011e-02 / + CHEB/ -1.580e+00 1.696e-01 -2.606e-03 -2.459e-02 / + CHEB/ -1.220e+00 -8.947e-02 -1.596e-02 2.745e-02 / + CHEB/ -3.195e-01 1.681e-02 6.635e-02 3.193e-02 / + CHEB/ 3.122e-02 5.535e-02 2.752e-03 -2.381e-02 / + +! Reaction index: Chemkin #1555; RMG #122582 +! PDep reaction: PDepNetwork #482 +! Flux pairs: C8H10O(5062), C8H10O(20567); +C8H10O(5062)(+M)<=>C8H10O(20567)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.909e+00 5.305e-01 -9.221e-02 -3.837e-04 / + CHEB/ 6.610e+00 9.046e-01 -1.351e-01 -7.648e-03 / + CHEB/ -3.130e-01 5.650e-01 -4.044e-02 -1.586e-02 / + CHEB/ -2.750e-01 2.659e-01 1.897e-02 -1.234e-02 / + CHEB/ -1.779e-01 1.053e-01 2.633e-02 -2.980e-03 / + CHEB/ -1.102e-01 4.498e-02 1.314e-02 1.943e-03 / + +! Reaction index: Chemkin #1556; RMG #137272 +! Template reaction: H_Abstraction +! Flux pairs: R1_44(29), P1_44(83); C8H12O2(4987), C8H11O2(19522); +! Estimated using template [C/H/Cs2;C_methyl] for rate rule [C/H/Cs2CO;C_methyl] +! Euclidian distance = 1.0 +! family: H_Abstraction +R1_44(29)+C8H12O2(4987)<=>P1_44(83)+C8H11O2(19522) 4.475609e-03 4.340 4.227 + +! Reaction index: Chemkin #1557; RMG #138122 +! PDep reaction: PDepNetwork #549 +! Flux pairs: C6H6O2(21254), C6H6O2(21493); hydroperoxyl(17), hydroperoxyl(17); +hydroperoxyl(17)+C6H6O2(21254)(+M)<=>hydroperoxyl(17)+C6H6O2(21493)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.519e+01 -5.880e-05 -4.102e-05 -2.316e-05 / + CHEB/ 2.672e+01 -2.303e-05 -1.607e-05 -9.069e-06 / + CHEB/ 2.724e-01 -2.743e-05 -1.914e-05 -1.080e-05 / + CHEB/ 2.988e-02 -8.177e-06 -5.705e-06 -3.220e-06 / + CHEB/ -2.094e-02 -1.901e-06 -1.326e-06 -7.480e-07 / + CHEB/ -2.572e-02 1.004e-06 7.006e-07 3.958e-07 / + +! Reaction index: Chemkin #1558; RMG #13988 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(56), H(19); C8H12O2(56), C8H11O2(2768); +C8H12O2(56)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.291e+01 4.781e-01 -7.983e-03 1.891e-02 / + CHEB/ 1.925e+01 5.437e-01 -7.277e-02 8.275e-03 / + CHEB/ -3.615e-01 3.407e-01 -2.888e-02 -2.057e-02 / + CHEB/ -2.153e-01 1.741e-01 -2.002e-03 -1.466e-02 / + CHEB/ -1.401e-01 8.950e-02 1.081e-02 -6.881e-03 / + CHEB/ -8.091e-02 4.131e-02 1.301e-02 -1.359e-03 / + +! Reaction index: Chemkin #1559; RMG #14327 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O2(2768), C8H12O2(56); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O2(2768)<=>O2(16)+C8H12O2(56) 2.998540e-04 4.539 18.834 + +! Reaction index: Chemkin #1560; RMG #14413 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(60), H(19); C8H12O2(60), C8H11O2(2768); +C8H12O2(60)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.231e+01 1.073e-01 -2.083e-01 -4.447e-02 / + CHEB/ 1.857e+01 6.943e-01 1.069e-03 2.293e-02 / + CHEB/ -4.354e-01 3.317e-01 -1.731e-02 -8.516e-03 / + CHEB/ -2.641e-01 2.135e-01 2.399e-02 -7.935e-03 / + CHEB/ -1.406e-01 1.096e-01 2.703e-02 -1.098e-03 / + CHEB/ -8.246e-02 3.395e-02 1.349e-02 9.530e-04 / + +! Reaction index: Chemkin #1561; RMG #16375 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +C8H11O2(2768)+PB8(20)<=>2BF(1)+C8H12O2(56) 1.707650e+13 0.000 2.418 + +! Reaction index: Chemkin #1562; RMG #16382 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(2768)+PB9(21)<=>2BF(1)+C8H12O2(56) 3.415300e+13 0.000 0.803 + +! Reaction index: Chemkin #1563; RMG #16389 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(2768)+PB10(22)<=>2BF(1)+C8H12O2(56) 3.415300e+13 0.000 0.871 + +! Reaction index: Chemkin #1564; RMG #17563 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(70), H(19); C8H12O2(70), C8H11O2(2768); +C8H12O2(70)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.650e+00 2.052e-01 -2.088e-01 -4.112e-02 / + CHEB/ 1.056e+01 8.100e-01 1.734e-03 2.220e-02 / + CHEB/ 1.295e-02 3.574e-01 -4.796e-03 -1.429e-02 / + CHEB/ -1.718e-01 2.000e-01 3.673e-02 -9.609e-03 / + CHEB/ -1.335e-01 9.423e-02 3.076e-02 1.348e-03 / + CHEB/ -8.586e-02 2.484e-02 1.165e-02 3.304e-03 / + +! Reaction index: Chemkin #1565; RMG #17812 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(75), H(19); C8H12O2(75), C8H11O2(2768); +C8H12O2(75)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.445e+00 1.921e-01 -2.086e-01 -4.159e-02 / + CHEB/ 1.130e+01 7.962e-01 1.658e-03 2.241e-02 / + CHEB/ 4.388e-02 3.561e-01 -6.761e-03 -1.347e-02 / + CHEB/ -1.181e-01 2.029e-01 3.497e-02 -9.536e-03 / + CHEB/ -1.429e-01 9.642e-02 3.048e-02 8.944e-04 / + CHEB/ -1.060e-01 2.599e-02 1.200e-02 3.030e-03 / + +! Reaction index: Chemkin #1566; RMG #18038 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(62), H(19); C8H12O2(62), C8H11O2(2768); +C8H12O2(62)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.254e+00 2.738e-01 -2.095e-01 -3.848e-02 / + CHEB/ 7.090e+00 8.719e-01 1.993e-03 2.043e-02 / + CHEB/ -1.998e-02 3.540e-01 6.687e-03 -1.870e-02 / + CHEB/ -6.760e-02 1.815e-01 4.553e-02 -8.924e-03 / + CHEB/ -5.777e-02 8.375e-02 3.081e-02 4.290e-03 / + CHEB/ -7.520e-02 1.913e-02 9.400e-03 4.242e-03 / + +! Reaction index: Chemkin #1567; RMG #19561 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O2(2768)<=>C8H10O(38)+C8H12O2(56) 3.415300e+13 0.000 6.056 + +! Reaction index: Chemkin #1568; RMG #19568 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(2768)<=>C8H10O(38)+C8H12O2(56) 3.415300e+13 0.000 2.106 + +! Reaction index: Chemkin #1569; RMG #20704 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(84), H(19); C8H12O2(84), C8H11O2(2768); +C8H12O2(84)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.434e+01 -1.095e+00 -3.715e-01 -3.113e-02 / + CHEB/ 1.959e+01 1.512e+00 -3.844e-02 -2.835e-02 / + CHEB/ -3.651e-01 4.874e-01 3.991e-02 -2.240e-02 / + CHEB/ -1.102e-01 1.367e-01 5.047e-02 9.294e-03 / + CHEB/ -5.516e-02 4.774e-02 2.164e-02 9.877e-03 / + CHEB/ -1.031e-01 2.611e-02 6.746e-03 -7.076e-04 / + +! Reaction index: Chemkin #1570; RMG #21607 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(85), H(19); C8H12O2(85), C8H11O2(2768); +C8H12O2(85)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.558e+01 -2.582e+00 -4.974e-01 -7.533e-03 / + CHEB/ 2.050e+01 2.067e+00 -1.273e-01 -3.474e-02 / + CHEB/ -3.396e-01 5.685e-01 6.534e-02 -3.793e-02 / + CHEB/ -2.579e-01 8.435e-02 7.003e-02 9.681e-03 / + CHEB/ -1.094e-01 4.025e-02 1.108e-02 1.491e-02 / + CHEB/ -9.626e-02 5.646e-02 -7.003e-03 1.447e-04 / + +! Reaction index: Chemkin #1571; RMG #25370 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); hydroperoxyl(17), H2O2(54); +! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H12O2(56)<=>H2O2(54)+C8H11O2(2768) 4.486830e+03 2.720 5.910 + +! Reaction index: Chemkin #1572; RMG #25437 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H11O2(2768)<=>C3H6(33)+C8H12O2(56) 3.415300e+13 0.000 2.517 + +! Reaction index: Chemkin #1573; RMG #25444 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H11O2(2768)<=>C3H6(33)+C8H12O2(56) 4.338000e+13 0.000 11.423 + +! Reaction index: Chemkin #1574; RMG #25615 +! Library reaction: restart_edge +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H11O2(2768), C8H12O2(56); +! Estimated from node Root_Ext-1R!H-R +C8H11O2(2768)+C8H13O2(55)<=>C8H12O2(56)+C8H12O2(56) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1575; RMG #26252 +! Library reaction: restart_edge +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H11O2(2768), C8H12O2(60); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(2768)+C8H13O2(55)<=>C8H12O2(60)+C8H12O2(56) 3.415300e+13 0.000 4.373 + +! Reaction index: Chemkin #1576; RMG #26314 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +CHO(108)+C8H11O2(2768)<=>CO(71)+C8H12O2(56) 1.810000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1577; RMG #26315 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C +CHO(108)+C8H11O2(2768)<=>CO(71)+C8H12O2(56) 1.200000e+06 2.000 0.421 +DUPLICATE + +! Reaction index: Chemkin #1578; RMG #26328 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO +CHO(108)+C8H11O2(2768)<=>CO(71)+C8H12O2(56) 6.230550e+13 -0.000 0.320 +DUPLICATE + +! Reaction index: Chemkin #1579; RMG #26442 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); C4H3O2(97), C4H4O2(128); +! Estimated using template [O_sec;O_rad/Cd] for rate rule [O/H/OneDeC;O_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +C4H3O2(97)+C8H12O2(56)<=>C4H4O2(128)+C8H11O2(2768) 3.495000e-02 3.750 19.545 + +! Reaction index: Chemkin #1580; RMG #29115 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H11O2(2768)<=>C2H4(30)+C8H12O2(56) 7.230000e+13 0.000 3.158 + +! Reaction index: Chemkin #1581; RMG #29312 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H11O2(2768)<=>C6H6O(65)+C8H12O2(56) 3.415300e+13 0.000 2.012 + +! Reaction index: Chemkin #1582; RMG #29314 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H11O2(2768)<=>C6H6O(65)+C8H12O2(56) 2.169000e+13 0.000 16.218 + +! Reaction index: Chemkin #1583; RMG #30813 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(102), H(19); C8H12O2(102), C8H11O2(2768); +C8H12O2(102)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.610e+01 -1.454e+00 -2.769e-01 -3.399e-02 / + CHEB/ 2.119e+01 1.342e+00 -1.067e-01 2.475e-02 / + CHEB/ 4.848e-02 6.503e-01 -4.435e-02 -2.331e-02 / + CHEB/ -1.533e-01 3.016e-01 4.447e-02 -1.810e-02 / + CHEB/ -1.005e-01 9.799e-02 4.957e-02 -2.105e-03 / + CHEB/ -8.424e-02 5.789e-03 2.276e-02 3.601e-03 / + +! Reaction index: Chemkin #1584; RMG #33193 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(104), H(19); C8H12O2(104), C8H11O2(2768); +C8H12O2(104)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.885e+01 -1.667e+00 -2.211e-01 -3.698e-02 / + CHEB/ 2.013e+01 9.719e-01 -1.914e-02 2.192e-02 / + CHEB/ 2.633e-01 4.328e-01 -8.910e-03 -1.800e-02 / + CHEB/ -5.375e-02 2.431e-01 3.300e-02 -8.019e-03 / + CHEB/ -9.401e-02 1.302e-01 2.112e-02 4.767e-03 / + CHEB/ -1.047e-01 5.093e-02 3.971e-03 3.945e-03 / + +! Reaction index: Chemkin #1585; RMG #34122 +! Library reaction: restart_edge +! Flux pairs: C8H13O2(103), C8H12O2(56); C8H11O2(2768), C8H12O2(104); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C8H11O2(2768)+C8H13O2(103)<=>C8H12O2(104)+C8H12O2(56) 1.810000e+13 0.000 6.090 + +! Reaction index: Chemkin #1586; RMG #37238 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O2(2768)<=>C8H10O(106)+C8H12O2(56) 3.415300e+13 0.000 2.920 + +! Reaction index: Chemkin #1587; RMG #37239 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(2768)<=>C8H10O(106)+C8H12O2(56) 3.415300e+13 0.000 2.633 + +! Reaction index: Chemkin #1588; RMG #42947 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(114), H(19); C8H12O2(114), C8H11O2(2768); +C8H12O2(114)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.879e+00 6.520e-02 -2.876e-01 -7.424e-02 / + CHEB/ 1.069e+01 9.219e-01 7.567e-02 5.170e-02 / + CHEB/ -1.253e-02 3.299e-01 -1.504e-02 -1.463e-02 / + CHEB/ -1.695e-01 2.075e-01 4.009e-02 -8.139e-03 / + CHEB/ -1.434e-01 1.009e-01 3.322e-02 2.660e-03 / + CHEB/ -9.561e-02 2.457e-02 9.855e-03 2.483e-03 / + +! Reaction index: Chemkin #1589; RMG #60405 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C8H11O2(2768); H2O(147), H(19); +H2O(147)+C8H10O(38)(+M)=>H(19)+C8H11O2(2768)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.459e+01 -2.305e+00 -4.279e-01 -1.958e-02 / + CHEB/ 2.413e+01 1.679e+00 9.900e-02 -5.519e-02 / + CHEB/ 2.551e-01 2.407e-01 1.256e-01 -2.709e-03 / + CHEB/ -1.831e-01 9.775e-03 2.968e-02 2.479e-02 / + CHEB/ -1.375e-01 5.223e-02 -5.893e-03 4.583e-03 / + CHEB/ -9.844e-02 3.217e-02 1.311e-02 -6.476e-03 / + +! Reaction index: Chemkin #1590; RMG #63881 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); R1_44(29), P1_44(83); +! From training reaction 693 used for O/H/OneDeC;C_methyl +! Exact match found for rate rule [O/H/OneDeC;C_methyl] +! Euclidian distance = 0 +! family: H_Abstraction +R1_44(29)+C8H12O2(56)<=>P1_44(83)+C8H11O2(2768) 8.200000e+05 1.870 6.620 + +! Reaction index: Chemkin #1591; RMG #69024 +! Library reaction: restart_edge +! Flux pairs: C8H11O2(2768), C8H12O2(56); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R +CH2CHO(193)+C8H11O2(2768)<=>CH2CO(61)+C8H12O2(56) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1592; RMG #92658 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); C8H12O2(56), C8H11O2(2768); +! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +2BF_radical_3(8)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 7.856017e-11 6.375 -0.460 + +! Reaction index: Chemkin #1593; RMG #93245 +! Template reaction: H_Abstraction +! Flux pairs: OH(18), H2O(147); C8H12O2(56), C8H11O2(2768); +! From training reaction 692 used for O/H/OneDeC;O_pri_rad +! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] +! Euclidian distance = 0 +! family: H_Abstraction +OH(18)+C8H12O2(56)<=>H2O(147)+C8H11O2(2768) 1.200000e+06 2.000 -0.250 + +! Reaction index: Chemkin #1594; RMG #94483 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(39), C6H8O(138); C8H12O2(56), C8H11O2(2768); +! Estimated using template [O_sec;C_rad/H/OneDe] for rate rule [O/H/OneDeC;C_rad/H/OneDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C6H7O(39)+C8H12O2(56)<=>C6H8O(138)+C8H11O2(2768) 7.856017e-11 6.375 -0.460 + +! Reaction index: Chemkin #1595; RMG #94497 +! Template reaction: H_Abstraction +! Flux pairs: C6H7O(39), C6H8O(137); C8H12O2(56), C8H11O2(2768); +! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C6H7O(39)+C8H12O2(56)<=>C6H8O(137)+C8H11O2(2768) 7.856017e-11 6.375 -0.460 + +! Reaction index: Chemkin #1596; RMG #95559 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H12O2(56); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+C8H11O2(2768)<=>C7H8O(64)+C8H12O2(56) 3.415300e+13 0.000 2.825 + +! Reaction index: Chemkin #1597; RMG #95826 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O(17477); C8H11O(1536), C8H12O2(56); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +C8H11O(1536)+C8H11O2(2768)<=>C8H10O(17477)+C8H12O2(56) 1.707650e+13 0.000 1.143 + +! Reaction index: Chemkin #1598; RMG #124364 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H12O2(56); C8H11O2(2768), C8H10O2(20303); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C8H11O2(2768)+C8H11O2(19636)<=>C8H10O2(20303)+C8H12O2(56) 1.810000e+13 0.000 5.589 + +! Reaction index: Chemkin #1599; RMG #139388 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C8H12O2(56), C8H11O2(2768); +! Estimated using template [O_sec;C_ter_rad] for rate rule [O/H/OneDeC;C_rad/COCs2] +! Euclidian distance = 3.605551275463989 +! family: H_Abstraction +C8H11O2(19522)+C8H12O2(56)<=>C8H11O2(2768)+C8H12O2(4987) 3.309807e-03 3.790 3.038 + +! Reaction index: Chemkin #1600; RMG #140894 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); 2BF_radical_2(6), 2BF(1); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +2BF_radical_2(6)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 6.189024e-01 3.527 4.372 + +! Reaction index: Chemkin #1601; RMG #140895 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); 2BF_radical_1(4), 2BF(1); +! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +2BF_radical_1(4)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 6.189024e-01 3.527 4.372 + +! Reaction index: Chemkin #1602; RMG #140896 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); 2BF_radical_0(2), 2BF(1); +! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: H_Abstraction +2BF_radical_0(2)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 6.500000e-03 4.245 7.200 + +! Reaction index: Chemkin #1603; RMG #140897 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); C8H11O(10), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C8H11O(10)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1604; RMG #140898 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); C8H11O(12), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] +! Euclidian distance = 2.8284271247461903 +! family: H_Abstraction +C8H11O(12)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1605; RMG #140899 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); C8H11O(14), 2BF(1); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C8H11O(14)+C8H12O2(56)<=>C8H11O2(2768)+2BF(1) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1606; RMG #141493 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); H(19), H2(63); +! From training reaction 690 used for O/H/OneDeC;H_rad +! Exact match found for rate rule [O/H/OneDeC;H_rad] +! Euclidian distance = 0 +! family: H_Abstraction +H(19)+C8H12O2(56)<=>H2(63)+C8H11O2(2768) 2.400000e+08 1.500 6.620 + +! Reaction index: Chemkin #1607; RMG #142296 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); CHO(108), CH2O(115); +! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] +! Euclidian distance = 2.0 +! family: H_Abstraction +CHO(108)+C8H12O2(56)<=>CH2O(115)+C8H11O2(2768) 5.435682e+03 2.704 5.226 + +! Reaction index: Chemkin #1608; RMG #142443 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); C4H3O2(126), C4H4O2(128); +! Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +C4H3O2(126)+C8H12O2(56)<=>C4H4O2(128)+C8H11O2(2768) 4.375000e-01 3.590 -4.030 + +! Reaction index: Chemkin #1609; RMG #140744 +! PDep reaction: PDepNetwork #713 +! Flux pairs: C8H11O2(2768), H(19); C8H11O2(2768), C8H10O2(23484); +C8H11O2(2768)(+M)<=>H(19)+C8H10O2(23484)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.398e+01 3.557e-01 -1.094e-01 1.311e-02 / + CHEB/ 1.908e+01 4.979e-01 -1.166e-01 -7.144e-03 / + CHEB/ -4.557e-01 2.423e-01 -3.099e-02 -1.462e-02 / + CHEB/ -1.569e-01 7.710e-02 7.430e-03 -9.534e-03 / + CHEB/ -5.877e-02 2.384e-02 7.186e-03 -2.331e-03 / + CHEB/ -3.189e-02 1.849e-02 3.519e-04 -8.350e-05 / + +! Reaction index: Chemkin #1610; RMG #140954 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 2.105300e+14 -0.550 4.728 + +! Reaction index: Chemkin #1611; RMG #141004 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +! Ea raised from 59.3 to 61.5 kJ/mol to match endothermicity of reaction. +O2(16)+C8H11O2(2768)<=>hydroperoxyl(17)+C8H10O2(23484) 4.000000e+10 -0.000 14.699 + +! Reaction index: Chemkin #1612; RMG #141014 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C8H11O2(2768)<=>H2O2(54)+C8H10O2(23484) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1613; RMG #141892 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+C8H11O2(2768)<=>C4H4O2(128)+C8H10O2(23484) 3.415300e+13 0.000 4.896 + +! Reaction index: Chemkin #1614; RMG #143051 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C8H11O2(2768), C8H12O2(56); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(2768)+C8H11O2(2768)<=>C8H10O2(23484)+C8H12O2(56) 3.415300e+13 0.000 12.756 + +! Reaction index: Chemkin #1615; RMG #143163 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 2.105300e+14 -0.550 1.348 + +! Reaction index: Chemkin #1616; RMG #143169 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 2.105300e+14 -0.550 1.552 + +! Reaction index: Chemkin #1617; RMG #143180 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 3.941700e+12 -0.039 1.114 + +! Reaction index: Chemkin #1618; RMG #143186 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1619; RMG #143192 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1620; RMG #143198 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+C8H11O2(2768)<=>C8H10O2(23484)+2BF(1) 2.105300e+14 -0.550 0.000 + +! Reaction index: Chemkin #1621; RMG #143705 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+C8H11O2(2768)<=>H2(63)+C8H10O2(23484) 1.191692e+10 0.568 0.000 + +! Reaction index: Chemkin #1622; RMG #143867 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+C8H11O2(2768)<=>P1_44(83)+C8H10O2(23484) 2.300000e+13 -0.320 0.708 + +! Reaction index: Chemkin #1623; RMG #144377 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+C8H11O2(2768)<=>CH2O(115)+C8H10O2(23484) 9.640000e+11 0.000 3.492 + +! Reaction index: Chemkin #1624; RMG #144490 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+C8H11O2(2768)<=>C4H4O2(128)+C8H10O2(23484) 2.105300e+14 -0.550 0.354 + +! Reaction index: Chemkin #1625; RMG #144574 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+C8H11O2(2768)<=>H2O(147)+C8H10O2(23484) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1626; RMG #144850 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H12O2(4987); C8H11O2(19522), C8H10O2(23484); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +! Multiplied by reaction path degeneracy 2.0 +C8H11O2(19522)+C8H11O2(2768)<=>C8H10O2(23484)+C8H12O2(4987) 2.105300e+14 -0.550 3.525 + +! Reaction index: Chemkin #1627; RMG #145221 +! PDep reaction: PDepNetwork #714 +! Flux pairs: C8H10O2(23484), C8H10O2(23567); +C8H10O2(23484)(+M)<=>C8H10O2(23567)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.923e+00 8.052e-01 -1.840e-01 9.182e-03 / + CHEB/ 2.525e+00 9.256e-01 -1.101e-01 -2.874e-02 / + CHEB/ -5.922e-01 2.530e-01 3.561e-02 -7.612e-03 / + CHEB/ -3.705e-01 4.694e-02 2.373e-02 1.339e-02 / + CHEB/ -2.553e-01 2.109e-02 3.907e-03 9.464e-03 / + CHEB/ -1.584e-01 5.353e-03 8.516e-04 3.535e-03 / + +! Reaction index: Chemkin #1628; RMG #145336 +! PDep reaction: PDepNetwork #714 +! Flux pairs: C8H10O2(23484), C8H10O2(23624); +C8H10O2(23484)(+M)<=>C8H10O2(23624)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.957e+00 -6.696e-01 -2.945e-01 8.424e-03 / + CHEB/ 6.250e+00 8.466e-01 -2.180e-03 -2.486e-02 / + CHEB/ -5.081e-01 1.136e-01 1.787e-02 3.963e-02 / + CHEB/ -6.181e-01 4.674e-02 -1.866e-03 1.516e-02 / + CHEB/ -3.554e-01 3.521e-02 1.442e-02 -2.684e-03 / + CHEB/ -1.396e-01 7.711e-03 1.091e-02 -8.385e-04 / + +! Reaction index: Chemkin #1629; RMG #145389 +! PDep reaction: PDepNetwork #715 +! Flux pairs: C8H10O2(23567), C8H10O2(23624); +C8H10O2(23567)(+M)<=>C8H10O2(23624)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.348e-01 2.393e-01 -4.510e-02 1.001e-02 / + CHEB/ 8.391e+00 4.317e-01 -7.399e-02 1.540e-02 / + CHEB/ -3.875e-01 3.170e-01 -3.720e-02 5.567e-03 / + CHEB/ -3.218e-01 1.896e-01 -3.393e-03 -1.844e-03 / + CHEB/ -2.222e-01 9.264e-02 1.243e-02 -3.243e-03 / + CHEB/ -1.393e-01 3.759e-02 1.182e-02 -8.801e-04 / + +! Reaction index: Chemkin #1630; RMG #51263 +! Library reaction: restart_edge +! Flux pairs: R1_44(29), C6H8O(12678); C5H5O(25), C6H8O(12678); +R1_44(29)+C5H5O(25)(+M)=>C6H8O(12678)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.412e+00 -3.899e-01 -3.073e-01 4.295e-03 / + CHEB/ 3.685e+00 1.567e+00 6.002e-03 -2.492e-02 / + CHEB/ -1.877e-01 2.071e-01 -1.902e-02 -3.179e-02 / + CHEB/ -4.472e-01 -3.191e-02 2.474e-02 -1.604e-03 / + CHEB/ -1.954e-01 -6.738e-02 6.315e-03 -7.319e-05 / + CHEB/ -7.267e-02 -4.193e-02 -6.266e-03 -8.253e-04 / + +! Reaction index: Chemkin #1631; RMG #57533 +! Library reaction: restart_edge +! Flux pairs: C6H8O(137), C6H8O(12678); +C6H8O(137)(+M)=>C6H8O(12678)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.467e+01 -1.342e+00 -2.732e-01 -2.214e-02 / + CHEB/ 2.334e+01 1.219e+00 -1.336e-01 -4.660e-04 / + CHEB/ -3.509e-01 5.227e-01 -1.146e-02 -2.941e-02 / + CHEB/ -4.055e-01 1.434e-01 4.394e-02 -7.214e-03 / + CHEB/ -2.668e-01 -3.269e-03 2.109e-02 6.550e-03 / + CHEB/ -1.284e-01 -2.481e-02 -4.558e-03 4.646e-03 / + +! Reaction index: Chemkin #1632; RMG #148379 +! PDep reaction: PDepNetwork #717 +! Flux pairs: C6H8O(12678), C6H8O(9892); +C6H8O(12678)(+M)<=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.351e+00 2.257e+00 -4.977e-02 1.758e-03 / + CHEB/ -8.120e-01 4.660e-01 -8.276e-02 2.017e-03 / + CHEB/ -4.369e-01 3.377e-01 -4.576e-02 -2.987e-03 / + CHEB/ -2.639e-01 1.856e-01 -7.808e-03 -6.147e-03 / + CHEB/ -1.359e-01 6.466e-02 1.374e-02 -4.883e-03 / + CHEB/ -5.436e-02 6.798e-06 1.584e-02 -1.052e-03 / + +! Reaction index: Chemkin #1633; RMG #3061 +! Library reaction: CurranPentane +! Flux pairs: CdCCdCCJ(485), CH2CHCHO(109); O2(16), CH2CHO(193); +O2(16)+CdCCdCCJ(485)<=>CH2CHO(193)+CH2CHCHO(109) 1.200000e+36 -7.250 33.600 + +! Reaction index: Chemkin #1634; RMG #3062 +! Library reaction: CurranPentane +! Flux pairs: CdCCdCCJ(485), C4H5-N(72); H(19), R1_44(29); +H(19)+CdCCdCCJ(485)<=>R1_44(29)+C4H5-N(72) 2.900000e+26 -2.180 36.770 + +! Reaction index: Chemkin #1635; RMG #5549 +! Library reaction: JetSurF2.0 +! Flux pairs: CdCCdCCJ(485), CH2CHCHO(109); OH(18), C2H4(30); +OH(18)+CdCCdCCJ(485)<=>C2H4(30)+CH2CHCHO(109) 2.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1636; RMG #3044 +! Library reaction: CurranPentane +! Flux pairs: C5H7(508), CdCCdCCJ(485); +C5H7(508)<=>CdCCdCCJ(485) 3.200000e+15 0.000 39.500 + +! Reaction index: Chemkin #1637; RMG #105907 +! PDep reaction: PDepNetwork #311 +! Flux pairs: C6H8O(12833), CHO(108); C6H8O(12833), C5H7(508); +C6H8O(12833)(+M)<=>CHO(108)+C5H7(508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.957e+00 5.355e-01 -7.363e-02 -1.119e-03 / + CHEB/ 1.146e+00 8.594e-01 -8.290e-02 -1.141e-02 / + CHEB/ -2.024e-02 4.321e-01 9.965e-03 -1.689e-02 / + CHEB/ -3.174e-01 9.854e-02 4.476e-02 -6.743e-03 / + CHEB/ -1.792e-01 -3.690e-02 2.727e-02 3.980e-03 / + CHEB/ -4.581e-02 -4.270e-02 2.917e-03 5.311e-03 / + +! Reaction index: Chemkin #1638; RMG #106000 +! PDep reaction: PDepNetwork #312 +! Flux pairs: C6H8O(18483), CHO(108); C6H8O(18483), C5H7(508); +C6H8O(18483)(+M)<=>CHO(108)+C5H7(508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.198e+01 2.062e-01 -3.593e-02 1.083e-04 / + CHEB/ 1.976e+01 3.739e-01 -6.081e-02 -1.289e-03 / + CHEB/ -5.583e-01 2.774e-01 -3.500e-02 -4.085e-03 / + CHEB/ -2.750e-01 1.655e-01 -9.339e-03 -5.259e-03 / + CHEB/ -1.392e-01 7.595e-02 5.446e-03 -3.839e-03 / + CHEB/ -6.510e-02 2.388e-02 8.350e-03 -1.251e-03 / + +! Reaction index: Chemkin #1639; RMG #119848 +! PDep reaction: PDepNetwork #476 +! Flux pairs: C6H8O(18509), CHO(108); C6H8O(18509), C5H7(508); +C6H8O(18509)(+M)<=>CHO(108)+C5H7(508)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.739e+00 5.330e-01 -7.233e-02 -8.623e-04 / + CHEB/ 1.191e+00 8.566e-01 -8.284e-02 -1.105e-02 / + CHEB/ -1.858e-02 4.335e-01 9.006e-03 -1.665e-02 / + CHEB/ -3.189e-01 1.009e-01 4.429e-02 -6.845e-03 / + CHEB/ -1.803e-01 -3.569e-02 2.748e-02 3.815e-03 / + CHEB/ -4.638e-02 -4.261e-02 3.228e-03 5.286e-03 / + +! Reaction index: Chemkin #1640; RMG #151664 +! PDep reaction: PDepNetwork #716 +! Flux pairs: C8H10O2(23624), CH2CO(61); C8H10O2(23624), C6H8O(86); +C8H10O2(23624)(+M)<=>CH2CO(61)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.449e+01 8.173e-01 -1.851e-01 2.400e-02 / + CHEB/ 2.915e+01 6.487e-01 -3.847e-02 -3.538e-02 / + CHEB/ -1.343e-01 1.609e-01 4.748e-02 -1.673e-02 / + CHEB/ -1.585e-01 4.500e-02 3.725e-02 -1.287e-03 / + CHEB/ -1.244e-01 2.740e-02 1.874e-02 3.884e-03 / + CHEB/ -1.049e-01 3.391e-02 7.325e-03 1.819e-03 / + +! Reaction index: Chemkin #1641; RMG #151665 +! PDep reaction: PDepNetwork #716 +! Flux pairs: C8H10O2(23624), C2H2O(2806); C8H10O2(23624), C6H8O(86); +C8H10O2(23624)(+M)<=>C2H2O(2806)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.207e+01 1.978e+00 -1.295e-02 -5.451e-03 / + CHEB/ 4.466e+01 -3.622e-02 -2.168e-02 -9.107e-03 / + CHEB/ -2.003e-03 -1.880e-02 -1.123e-02 -4.703e-03 / + CHEB/ -2.698e-01 7.234e-04 3.903e-04 1.196e-04 / + CHEB/ -2.621e-01 1.420e-02 8.301e-03 3.298e-03 / + CHEB/ -2.114e-01 1.783e-02 1.032e-02 4.005e-03 / + +! Reaction index: Chemkin #1642; RMG #152570 +! PDep reaction: PDepNetwork #731 +! Flux pairs: C8H10O2(23786), C8H10O2(23484); +C8H10O2(23786)(+M)<=>C8H10O2(23484)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.869e+00 -1.326e+00 -4.540e-01 -2.276e-02 / + CHEB/ 6.266e+00 1.597e+00 2.504e-02 -2.625e-02 / + CHEB/ -1.050e+00 6.165e-02 3.786e-02 4.216e-02 / + CHEB/ -1.001e+00 -7.501e-02 -1.129e-03 1.516e-02 / + CHEB/ -5.433e-01 3.269e-02 1.223e-02 -2.662e-03 / + CHEB/ -1.975e-01 5.044e-02 1.722e-02 -1.533e-03 / + +! Reaction index: Chemkin #1643; RMG #152569 +! PDep reaction: PDepNetwork #731 +! Flux pairs: C8H10O2(23786), C8H10O2(23567); +C8H10O2(23786)(+M)<=>C8H10O2(23567)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.555e+00 -6.451e-01 -2.015e-01 9.214e-03 / + CHEB/ 6.212e+00 1.547e+00 -6.966e-02 -2.485e-02 / + CHEB/ -4.077e-01 4.198e-01 5.412e-02 9.249e-03 / + CHEB/ -5.242e-01 8.205e-02 1.460e-02 1.355e-02 / + CHEB/ -3.590e-01 6.924e-02 2.153e-03 -2.244e-03 / + CHEB/ -1.959e-01 5.577e-02 1.125e-02 -3.371e-03 / + +! Reaction index: Chemkin #1644; RMG #152491 +! PDep reaction: PDepNetwork #731 +! Flux pairs: C8H10O2(23786), C8H10O2(23624); +C8H10O2(23786)(+M)<=>C8H10O2(23624)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.671e+00 8.874e-01 -1.290e-01 3.275e-06 / + CHEB/ 4.174e+00 1.150e+00 -5.848e-02 -3.529e-02 / + CHEB/ -6.748e-01 4.076e-01 5.701e-02 -1.343e-02 / + CHEB/ -3.374e-01 8.773e-02 3.834e-02 8.946e-03 / + CHEB/ -2.030e-01 4.222e-02 5.596e-03 7.284e-03 / + CHEB/ -1.432e-01 4.366e-02 2.928e-04 6.988e-04 / + +! Reaction index: Chemkin #1645; RMG #24268 +! Library reaction: restart_edge +! Flux pairs: R1_44(29), C6H8O(6566); C5H5O(25), C6H8O(6566); +R1_44(29)+C5H5O(25)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.114e+01 -1.151e+00 -3.923e-01 -2.083e-02 / + CHEB/ 9.410e-02 1.270e+00 -3.482e-02 -2.450e-02 / + CHEB/ -5.353e-01 3.922e-01 1.944e-03 -1.974e-02 / + CHEB/ -3.777e-01 6.770e-02 1.195e-02 -4.411e-03 / + CHEB/ -1.527e-01 -6.087e-03 1.224e-02 9.596e-04 / + CHEB/ -3.370e-02 -6.734e-03 7.795e-03 1.560e-03 / + +! Reaction index: Chemkin #1646; RMG #24298 +! Library reaction: restart_edge +! Flux pairs: C6H8O(86), C6H8O(6566); +C6H8O(86)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.917e+00 -9.503e-02 -2.754e-01 -1.279e-02 / + CHEB/ 2.959e+00 1.286e+00 -7.955e-02 -7.568e-02 / + CHEB/ -2.569e-01 3.118e-01 4.567e-02 1.188e-02 / + CHEB/ -3.340e-01 4.022e-03 1.161e-02 -1.242e-02 / + CHEB/ -1.202e-01 -4.261e-03 3.561e-02 7.650e-04 / + CHEB/ -3.142e-02 -6.330e-03 1.703e-02 8.141e-03 / + +! Reaction index: Chemkin #1647; RMG #24328 +! Library reaction: restart_edge +! Flux pairs: C6H8O(88), C6H8O(6566); +C6H8O(88)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.613e+00 -3.120e-01 -1.879e-01 1.558e-02 / + CHEB/ 6.220e+00 1.048e+00 -2.298e-01 -9.790e-02 / + CHEB/ 6.672e-02 4.673e-01 7.446e-02 5.482e-03 / + CHEB/ -3.183e-01 5.295e-02 8.092e-03 8.639e-03 / + CHEB/ -2.207e-01 1.379e-02 8.985e-03 -1.253e-02 / + CHEB/ -8.422e-02 1.620e-02 2.667e-02 2.424e-03 / + +! Reaction index: Chemkin #1648; RMG #24358 +! Library reaction: restart_edge +! Flux pairs: C6H8O(89), C6H8O(6566); +C6H8O(89)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.974e+00 -7.836e-01 -2.603e-01 -1.461e-03 / + CHEB/ 1.463e+01 1.183e+00 -1.071e-01 -5.236e-02 / + CHEB/ -5.169e-01 3.362e-01 5.849e-03 -8.148e-03 / + CHEB/ -2.867e-01 1.054e-01 3.336e-03 1.476e-03 / + CHEB/ -7.463e-02 5.850e-02 1.104e-02 -3.113e-03 / + CHEB/ -7.930e-03 2.707e-02 1.595e-02 -1.428e-03 / + +! Reaction index: Chemkin #1649; RMG #24388 +! Library reaction: restart_edge +! Flux pairs: C6H8O(90), C6H8O(6566); +C6H8O(90)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.849e+00 -3.074e-01 -1.911e-01 1.514e-02 / + CHEB/ 5.959e+00 1.057e+00 -2.257e-01 -9.817e-02 / + CHEB/ 8.131e-02 4.629e-01 7.454e-02 6.557e-03 / + CHEB/ -3.388e-01 5.047e-02 7.060e-03 7.680e-03 / + CHEB/ -2.236e-01 1.408e-02 1.011e-02 -1.243e-02 / + CHEB/ -7.839e-02 1.571e-02 2.692e-02 2.861e-03 / + +! Reaction index: Chemkin #1650; RMG #24445 +! Library reaction: restart_edge +! Flux pairs: C6H8O(93), C6H8O(6566); +C6H8O(93)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.189e+00 6.350e-01 -1.490e-01 8.602e-03 / + CHEB/ 4.205e+00 7.026e-01 -7.242e-02 -3.317e-02 / + CHEB/ -2.777e-01 2.235e-01 2.516e-02 -1.577e-02 / + CHEB/ -1.109e-01 5.237e-02 2.386e-02 4.793e-04 / + CHEB/ -6.747e-02 2.880e-02 1.049e-02 1.772e-03 / + CHEB/ -5.149e-02 2.398e-02 7.552e-03 -1.308e-04 / + +! Reaction index: Chemkin #1651; RMG #25007 +! Library reaction: restart_edge +! Flux pairs: C6H8O(95), C6H8O(6566); +C6H8O(95)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.467e+01 -1.154e+00 4.637e-02 6.309e-02 / + CHEB/ 2.169e+01 2.052e+00 1.088e-01 -3.866e-02 / + CHEB/ -6.867e-01 -1.608e-01 -2.341e-01 -9.555e-03 / + CHEB/ -7.288e-01 -2.323e-01 -2.827e-02 6.948e-02 / + CHEB/ -1.882e-01 9.750e-02 7.150e-02 9.310e-03 / + CHEB/ -5.278e-02 -1.328e-03 -6.470e-02 -4.995e-02 / + +! Reaction index: Chemkin #1652; RMG #41555 +! Library reaction: restart_edge +! Flux pairs: C6H8O(113), C6H8O(6566); +C6H8O(113)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.223e+00 -1.305e+00 -1.052e-01 5.183e-02 / + CHEB/ 1.566e+01 1.970e+00 2.449e-01 7.313e-02 / + CHEB/ -2.128e-01 4.270e-01 -5.472e-02 -3.761e-02 / + CHEB/ -5.142e-01 -1.391e-01 -1.303e-01 -5.260e-02 / + CHEB/ -2.525e-01 -8.389e-02 -2.339e-02 1.369e-02 / + CHEB/ -4.814e-02 4.298e-02 4.009e-02 2.731e-02 / + +! Reaction index: Chemkin #1653; RMG #52997 +! Library reaction: restart_edge +! Flux pairs: C6H8O(137), C6H8O(6566); +C6H8O(137)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.875e+00 -8.816e-02 -1.754e-01 -5.433e-02 / + CHEB/ 1.708e+01 3.582e-01 -4.536e-03 2.817e-02 / + CHEB/ -1.672e-01 1.426e-01 -6.439e-02 -1.305e-03 / + CHEB/ -1.449e-01 1.137e-01 -2.308e-02 -2.134e-03 / + CHEB/ -9.092e-02 7.104e-02 -1.093e-03 6.446e-04 / + CHEB/ -5.556e-02 3.073e-02 1.231e-03 3.507e-04 / + +! Reaction index: Chemkin #1654; RMG #53837 +! Library reaction: restart_edge +! Flux pairs: C6H8O(138), C6H8O(6566); +C6H8O(138)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.534e+00 1.230e+00 8.122e-02 -9.470e-02 / + CHEB/ 1.403e+01 -4.076e-02 5.835e-02 7.008e-02 / + CHEB/ -2.290e-01 2.161e-01 -1.047e-01 -3.631e-04 / + CHEB/ -2.876e-01 2.501e-01 -3.943e-02 -2.488e-02 / + CHEB/ -2.076e-01 1.275e-01 3.346e-03 -1.070e-02 / + CHEB/ -9.545e-02 2.458e-02 3.501e-03 3.996e-03 / + +! Reaction index: Chemkin #1655; RMG #54206 +! Library reaction: restart_edge +! Flux pairs: C6H8O(139), C6H8O(6566); +C6H8O(139)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.250e+00 1.333e+00 7.059e-02 -7.797e-02 / + CHEB/ 4.045e+00 1.489e-01 -1.773e-02 7.445e-02 / + CHEB/ -1.138e-01 3.243e-01 -1.318e-01 -1.604e-02 / + CHEB/ -2.404e-01 2.148e-01 -1.887e-02 -2.896e-02 / + CHEB/ -1.026e-01 2.293e-02 2.505e-02 2.046e-03 / + CHEB/ -1.191e-02 -6.305e-02 1.152e-02 1.612e-02 / + +! Reaction index: Chemkin #1656; RMG #55877 +! Library reaction: restart_edge +! Flux pairs: C6H8O(140), C6H8O(6566); +C6H8O(140)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.551e+00 1.303e+00 7.380e-02 -8.278e-02 / + CHEB/ 5.743e+00 8.614e-02 7.705e-03 7.364e-02 / + CHEB/ -4.871e-02 3.022e-01 -1.289e-01 -9.570e-03 / + CHEB/ -3.120e-01 2.483e-01 -3.397e-02 -2.942e-02 / + CHEB/ -1.397e-01 7.253e-02 1.487e-02 -3.852e-03 / + CHEB/ -1.260e-03 -3.250e-02 9.034e-03 1.309e-02 / + +! Reaction index: Chemkin #1657; RMG #56249 +! Library reaction: restart_edge +! Flux pairs: C6H8O(142), C6H8O(6566); +C6H8O(142)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 7.906e-01 1.295e+00 7.463e-02 -8.424e-02 / + CHEB/ 6.470e+00 6.922e-02 1.453e-02 7.306e-02 / + CHEB/ 3.063e-02 2.938e-01 -1.267e-01 -7.808e-03 / + CHEB/ -2.961e-01 2.535e-01 -3.684e-02 -2.909e-02 / + CHEB/ -1.831e-01 8.381e-02 1.227e-02 -5.172e-03 / + CHEB/ -4.128e-02 -2.380e-02 8.080e-03 1.209e-02 / + +! Reaction index: Chemkin #1658; RMG #57121 +! Library reaction: restart_edge +! Flux pairs: C6H8O(144), C6H8O(6566); +C6H8O(144)(+M)=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.102e+00 1.912e+00 1.963e-04 -2.071e-02 / + CHEB/ 4.615e+00 -7.119e-02 2.215e-02 -1.012e-02 / + CHEB/ -1.386e-01 1.768e-02 -9.100e-03 6.788e-03 / + CHEB/ -1.996e-01 6.900e-02 -2.604e-02 1.303e-02 / + CHEB/ -1.261e-01 5.599e-02 -2.105e-02 6.231e-03 / + CHEB/ -4.182e-02 1.532e-02 -4.008e-03 -1.893e-03 / + +! Reaction index: Chemkin #1659; RMG #148367 +! PDep reaction: PDepNetwork #317 +! Flux pairs: C6H8O(9892), C6H8O(6566); +C6H8O(9892)(+M)<=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.316e+01 4.104e-01 -6.464e-02 3.291e-03 / + CHEB/ 2.206e+01 7.128e-01 -9.694e-02 1.831e-03 / + CHEB/ -6.034e-01 4.604e-01 -3.556e-02 -5.987e-03 / + CHEB/ -3.561e-01 2.090e-01 9.358e-03 -6.926e-03 / + CHEB/ -1.643e-01 5.073e-02 2.055e-02 -2.201e-03 / + CHEB/ -5.825e-02 -9.218e-03 1.130e-02 1.818e-03 / + +! Reaction index: Chemkin #1660; RMG #148378 +! PDep reaction: PDepNetwork #717 +! Flux pairs: C6H8O(12678), C6H8O(6566); +C6H8O(12678)(+M)<=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.322e+00 2.292e+00 -6.037e-02 3.678e-03 / + CHEB/ -8.452e-01 5.067e-01 -9.313e-02 2.861e-03 / + CHEB/ -4.264e-01 3.264e-01 -4.057e-02 -5.099e-03 / + CHEB/ -2.261e-01 1.486e-01 2.399e-04 -7.331e-03 / + CHEB/ -9.939e-02 3.736e-02 1.442e-02 -4.094e-03 / + CHEB/ -3.469e-02 -5.141e-03 1.091e-02 -3.803e-04 / + +! Reaction index: Chemkin #1661; RMG #51262 +! Library reaction: restart_edge +! Flux pairs: R1_44(29), C6H8O(12677); C5H5O(25), C6H8O(12677); +R1_44(29)+C5H5O(25)(+M)=>C6H8O(12677)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.225e+00 -2.310e+00 -3.156e-01 5.280e-03 / + CHEB/ 3.307e+00 1.632e+00 4.654e-02 -3.018e-02 / + CHEB/ -2.917e-01 1.827e-01 -2.343e-03 -2.739e-02 / + CHEB/ -4.709e-01 -5.971e-02 1.529e-02 2.605e-03 / + CHEB/ -1.822e-01 -7.045e-02 -9.954e-04 -3.305e-04 / + CHEB/ -6.096e-02 -3.564e-02 -7.093e-03 -3.656e-03 / + +! Reaction index: Chemkin #1662; RMG #156204 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C6H8O(12677), C6H8O(9892); +C6H8O(12677)(+M)<=>C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.323e+00 9.328e-01 -1.279e-01 5.019e-03 / + CHEB/ 2.070e+00 1.474e+00 -1.496e-01 -5.875e-03 / + CHEB/ -2.618e-01 7.081e-01 8.032e-04 -1.693e-02 / + CHEB/ -4.569e-01 1.522e-01 4.843e-02 -5.228e-03 / + CHEB/ -2.181e-01 -4.965e-02 2.303e-02 4.368e-03 / + CHEB/ -5.575e-02 -5.335e-02 -1.446e-03 2.555e-03 / + +! Reaction index: Chemkin #1663; RMG #152951 +! PDep reaction: PDepNetwork #717 +! Flux pairs: C6H8O(12678), C6H8O(12677); +C6H8O(12678)(+M)<=>C6H8O(12677)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.385e+00 2.554e+00 -8.463e-02 5.759e-04 / + CHEB/ 2.940e+00 8.606e-01 -9.212e-02 -1.107e-02 / + CHEB/ 4.096e-01 3.924e-01 1.138e-02 -1.902e-02 / + CHEB/ -1.535e-01 7.264e-02 4.255e-02 -8.683e-03 / + CHEB/ -1.315e-01 -3.449e-02 2.590e-02 1.252e-03 / + CHEB/ -5.431e-02 -3.460e-02 8.135e-03 3.545e-03 / + +! Reaction index: Chemkin #1664; RMG #156130 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C6H8O(12677), C6H8O(6566); +C6H8O(12677)(+M)<=>C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.425e+00 2.301e+00 -6.038e-02 3.600e-03 / + CHEB/ -8.838e-01 5.223e-01 -9.293e-02 3.321e-03 / + CHEB/ -4.520e-01 3.330e-01 -4.003e-02 -4.461e-03 / + CHEB/ -2.362e-01 1.450e-01 1.267e-03 -6.853e-03 / + CHEB/ -9.801e-02 2.865e-02 1.505e-02 -3.786e-03 / + CHEB/ -2.870e-02 -1.267e-02 1.044e-02 -2.149e-04 / + +! Reaction index: Chemkin #1665; RMG #146084 +! PDep reaction: PDepNetwork #714 +! Flux pairs: C8H10O2(23484), H(19); C8H10O2(23484), C8H9O2(23810); +C8H10O2(23484)(+M)<=>H(19)+C8H9O2(23810)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.781e+01 -9.263e-01 -4.002e-01 3.964e-02 / + CHEB/ 1.856e+01 1.118e+00 9.700e-03 -3.163e-04 / + CHEB/ -1.669e+00 1.989e-01 8.943e-02 -1.292e-02 / + CHEB/ -9.887e-01 2.087e-02 6.784e-02 6.943e-03 / + CHEB/ -4.170e-01 4.538e-02 1.448e-02 2.327e-03 / + CHEB/ -1.031e-01 6.053e-02 -7.959e-03 -4.765e-03 / + +! Reaction index: Chemkin #1666; RMG #146127 +! PDep reaction: PDepNetwork #715 +! Flux pairs: C8H10O2(23567), H(19); C8H10O2(23567), C8H9O2(23810); +C8H10O2(23567)(+M)<=>H(19)+C8H9O2(23810)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.959e+01 -4.202e-01 -3.109e-01 4.802e-02 / + CHEB/ 2.248e+01 1.554e+00 4.336e-03 -5.576e-02 / + CHEB/ -1.257e+00 3.940e-01 1.435e-01 -7.574e-03 / + CHEB/ -7.263e-01 2.413e-03 6.611e-02 1.491e-02 / + CHEB/ -3.399e-01 7.498e-03 -7.750e-04 1.889e-03 / + CHEB/ -1.385e-01 4.867e-02 -1.001e-02 -6.657e-03 / + +! Reaction index: Chemkin #1667; RMG #146463 +! PDep reaction: PDepNetwork #716 +! Flux pairs: C8H10O2(23624), H(19); C8H10O2(23624), C8H9O2(23810); +C8H10O2(23624)(+M)<=>H(19)+C8H9O2(23810)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.839e+01 4.299e-01 -1.310e-01 2.454e-02 / + CHEB/ 2.429e+01 5.701e-01 -1.177e-01 4.237e-04 / + CHEB/ -2.576e-01 2.662e-01 -2.887e-03 -2.121e-02 / + CHEB/ -1.614e-01 8.325e-02 3.763e-02 -1.438e-02 / + CHEB/ -8.511e-02 2.809e-02 2.678e-02 -1.916e-03 / + CHEB/ -7.744e-02 2.652e-02 8.471e-03 2.422e-03 / + +! Reaction index: Chemkin #1668; RMG #146705 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); PB8(20), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H9O2(23810)+PB8(20)<=>C8H10O2(23624)+2BF(1) 7.830000e+11 0.000 0.252 + +! Reaction index: Chemkin #1669; RMG #146711 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); PB9(21), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+PB9(21)<=>C8H10O2(23624)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1670; RMG #146717 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); PB10(22), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+PB10(22)<=>C8H10O2(23624)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1671; RMG #146729 +! Template reaction: H_Abstraction +! Flux pairs: hydroperoxyl(17), O2(16); C8H9O2(23810), C8H10O2(23624); +! Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H9O2(23810)<=>O2(16)+C8H10O2(23624) 2.288943e+00 3.622 19.032 + +! Reaction index: Chemkin #1672; RMG #146741 +! Template reaction: H_Abstraction +! Flux pairs: H2O2(54), hydroperoxyl(17); C8H9O2(23810), C8H10O2(23624); +! From training reaction 39 used for H2O2;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H2O2(54)+C8H9O2(23810)<=>hydroperoxyl(17)+C8H10O2(23624) 1.755000e-02 4.220 9.860 + +! Reaction index: Chemkin #1673; RMG #146837 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C2H5(35), C2H4(30); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R +! Multiplied by reaction path degeneracy 3.0 +C2H5(35)+C8H9O2(23810)<=>C2H4(30)+C8H10O2(23624) 6.870000e+13 -0.350 0.500 + +! Reaction index: Chemkin #1674; RMG #146891 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); NC3H7(24), C3H6(33); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +NC3H7(24)+C8H9O2(23810)<=>C3H6(33)+C8H10O2(23624) 2.900000e+12 0.000 0.282 + +! Reaction index: Chemkin #1675; RMG #146897 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); IC3H7(43), C3H6(33); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +IC3H7(43)+C8H9O2(23810)<=>C3H6(33)+C8H10O2(23624) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #1676; RMG #146951 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); 2BF_radical_3(8), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_3(8)<=>C8H10O(38)+C8H10O2(23624) 2.900000e+12 0.000 1.820 + +! Reaction index: Chemkin #1677; RMG #146957 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); 2BF_radical_2(6), C8H10O(38); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_2(6)<=>C8H10O(38)+C8H10O2(23624) 3.941700e+12 -0.039 0.165 + +! Reaction index: Chemkin #1678; RMG #147041 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(55), C8H12O2(56); C8H9O2(23810), C8H10O2(23624); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H9O2(23810)+C8H13O2(55)<=>C8H10O2(23624)+C8H12O2(56) 7.830000e+11 0.000 0.713 + +! Reaction index: Chemkin #1679; RMG #147107 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(55), C8H12O2(60); C8H9O2(23810), C8H10O2(23624); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H13O2(55)<=>C8H10O2(23624)+C8H12O2(60) 3.941700e+12 -0.039 1.001 + +! Reaction index: Chemkin #1680; RMG #147251 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C6H7O(36), C6H6O(65); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H9O2(23810)<=>C6H6O(65)+C8H10O2(23624) 3.941700e+12 -0.039 0.142 + +! Reaction index: Chemkin #1681; RMG #147263 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C6H7O(39), C6H6O(65); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 3.0 +C6H7O(39)+C8H9O2(23810)<=>C6H6O(65)+C8H10O2(23624) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #1682; RMG #147293 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); CHO(108), CO(71); +! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +CHO(108)+C8H9O2(23810)<=>CO(71)+C8H10O2(23624) 3.691500e+08 1.263 0.000 +DUPLICATE + +! Reaction index: Chemkin #1683; RMG #147299 +! Template reaction: CO_Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+C8H9O2(23810)<=>CO(71)+C8H10O2(23624) 6.000000e+13 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #1684; RMG #147653 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(103), C8H12O2(104); C8H9O2(23810), C8H10O2(23624); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C8H9O2(23810)+C8H13O2(103)<=>C8H10O2(23624)+C8H12O2(104) 1.810000e+13 0.000 2.173 + +! Reaction index: Chemkin #1685; RMG #147953 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C8H11O(1536), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H9O2(23810)+C8H11O(1536)<=>C8H10O(17477)+C8H10O2(23624) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #1686; RMG #148241 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(23624); C8H9O2(23810), C8H10O2(20303); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C8H9O2(23810)+C8H11O2(19636)<=>C8H10O2(20303)+C8H10O2(23624) 1.810000e+13 0.000 1.894 + +! Reaction index: Chemkin #1687; RMG #149562 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_3(8), 2BF(1); C8H10O2(23624), C8H9O2(23810); +! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H10O2(23624)+2BF_radical_3(8)<=>C8H9O2(23810)+2BF(1) 2.691000e-03 4.340 14.300 + +! Reaction index: Chemkin #1688; RMG #149784 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); CH2CHO(193), CH2CO(61); +! Estimated from node Root_Ext-1R!H-R_N-4R->O +CH2CHO(193)+C8H9O2(23810)<=>CH2CO(61)+C8H10O2(23624) 1.356420e+10 0.470 0.000 + +! Reaction index: Chemkin #1689; RMG #149832 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C7H9O(40), C7H8O(64); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C7H9O(40)+C8H9O2(23810)<=>C7H8O(64)+C8H10O2(23624) 2.900000e+12 0.000 0.382 + +! Reaction index: Chemkin #1690; RMG #150318 +! Template reaction: H_Abstraction +! Flux pairs: C4H3O2(97), C4H4O2(128); C8H10O2(23624), C8H9O2(23810); +! Estimated using an average for rate rule [C/H3/Cd;O_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C4H3O2(97)+C8H10O2(23624)<=>C4H4O2(128)+C8H9O2(23810) 2.256000e-07 5.770 12.040 + +! Reaction index: Chemkin #1691; RMG #150456 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); 2BF_radical_1(4), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_1(4)<=>C8H10O(106)+C8H10O2(23624) 2.900000e+12 0.000 0.414 + +! Reaction index: Chemkin #1692; RMG #150462 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); 2BF_radical_2(6), C8H10O(106); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_2(6)<=>C8H10O(106)+C8H10O2(23624) 2.900000e+12 0.000 0.318 + +! Reaction index: Chemkin #1693; RMG #151458 +! Template reaction: H_Abstraction +! Flux pairs: C8H12O2(56), C8H11O2(2768); C8H9O2(23810), C8H10O2(23624); +! Estimated using average of templates [O_sec;C_rad/H2/Cd\H_Cd\H2] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 2.0 +! family: H_Abstraction +C8H9O2(23810)+C8H12O2(56)<=>C8H10O2(23624)+C8H11O2(2768) 7.552318e-03 4.232 8.530 + +! Reaction index: Chemkin #1694; RMG #152614 +! PDep reaction: PDepNetwork #731 +! Flux pairs: C8H10O2(23786), H(19); C8H10O2(23786), C8H9O2(23810); +C8H10O2(23786)(+M)<=>H(19)+C8H9O2(23810)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.363e+01 6.640e-01 -1.749e-01 -2.159e-02 / + CHEB/ 1.795e+01 1.098e+00 4.277e-02 4.031e-03 / + CHEB/ -6.759e-01 2.973e-01 6.584e-02 -1.613e-02 / + CHEB/ -4.273e-01 -4.062e-02 4.240e-02 5.626e-03 / + CHEB/ -2.126e-01 -5.872e-02 5.052e-03 1.238e-02 / + CHEB/ -8.162e-02 -8.605e-03 -7.814e-03 3.578e-03 / + +! Reaction index: Chemkin #1695; RMG #153311 +! Template reaction: H_Abstraction +! Flux pairs: OH(18), H2O(147); C8H10O2(23624), C8H9O2(23810); +! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +OH(18)+C8H10O2(23624)<=>H2O(147)+C8H9O2(23810) 6.044833e+00 3.684 -1.280 + +! Reaction index: Chemkin #1696; RMG #155677 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C8H10O2(23624), C8H9O2(23810); +! Estimated using template [C/H3/Cd;C_rad/Cs2] for rate rule [C/H3/Cd;C_rad/COCs2] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H10O2(23624)+C8H11O2(19522)<=>C8H9O2(23810)+C8H12O2(4987) 3.832379e-04 4.340 12.750 + +! Reaction index: Chemkin #1697; RMG #156041 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H10O2(23484); C8H9O2(23810), C8H10O2(23624); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H11O2(2768)<=>C8H10O2(23624)+C8H10O2(23484) 3.941700e+12 -0.039 5.859 + +! Reaction index: Chemkin #1698; RMG #153134 +! PDep reaction: PDepNetwork #317 +! Flux pairs: C6H8O(9892), C6H8O(24606); +C6H8O(9892)(+M)<=>C6H8O(24606)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.626e+01 -8.867e-01 -1.703e-01 1.637e-02 / + CHEB/ 2.471e+01 1.738e+00 -1.932e-01 2.022e-03 / + CHEB/ -3.949e-01 8.240e-01 2.784e-03 -1.978e-02 / + CHEB/ -5.270e-01 1.754e-01 6.287e-02 -7.291e-03 / + CHEB/ -2.399e-01 -5.682e-02 3.091e-02 4.999e-03 / + CHEB/ -5.806e-02 -6.073e-02 -6.952e-04 3.422e-03 / + +! Reaction index: Chemkin #1699; RMG #153144 +! PDep reaction: PDepNetwork #717 +! Flux pairs: C6H8O(12678), C6H8O(24606); +C6H8O(12678)(+M)<=>C6H8O(24606)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.365e+00 9.316e-01 -1.564e-01 1.235e-02 / + CHEB/ 2.031e+00 1.456e+00 -1.787e-01 -4.536e-03 / + CHEB/ -1.156e-01 6.989e-01 7.485e-04 -2.566e-02 / + CHEB/ -3.948e-01 1.593e-01 6.170e-02 -1.290e-02 / + CHEB/ -2.092e-01 -4.336e-02 3.766e-02 2.613e-03 / + CHEB/ -6.341e-02 -5.651e-02 6.897e-03 5.252e-03 / + +! Reaction index: Chemkin #1700; RMG #153154 +! PDep reaction: PDepNetwork #732 +! Flux pairs: C6H8O(6566), C6H8O(24606); +C6H8O(6566)(+M)<=>C6H8O(24606)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.349e+01 4.359e-01 -9.179e-02 1.161e-02 / + CHEB/ 2.222e+01 7.461e-01 -1.357e-01 1.192e-02 / + CHEB/ -6.350e-01 4.690e-01 -5.179e-02 -4.626e-03 / + CHEB/ -3.289e-01 2.025e-01 9.323e-03 -1.015e-02 / + CHEB/ -1.413e-01 4.053e-02 2.692e-02 -5.581e-03 / + CHEB/ -4.601e-02 -1.696e-02 1.739e-02 1.980e-04 / + +! Reaction index: Chemkin #1701; RMG #156129 +! PDep reaction: PDepNetwork #739 +! Flux pairs: C6H8O(12677), C6H8O(24606); +C6H8O(12677)(+M)<=>C6H8O(24606)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.236e+00 2.262e+00 -7.610e-02 8.045e-03 / + CHEB/ -6.891e-01 4.614e-01 -1.177e-01 7.045e-03 / + CHEB/ -3.302e-01 3.179e-01 -5.514e-02 -7.582e-03 / + CHEB/ -1.890e-01 1.660e-01 -8.672e-04 -1.419e-02 / + CHEB/ -9.610e-02 5.527e-02 2.468e-02 -1.041e-02 / + CHEB/ -4.055e-02 -3.225e-04 2.379e-02 -2.393e-03 / + +! Reaction index: Chemkin #1702; RMG #156509 +! Template reaction: H_Abstraction +! Flux pairs: C8H10O2(23624), C8H9O2(23810); 2BF_radical_2(6), 2BF(1); +! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H10O2(23624)+2BF_radical_2(6)<=>C8H9O2(23810)+2BF(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1703; RMG #156510 +! Template reaction: H_Abstraction +! Flux pairs: C8H10O2(23624), C8H9O2(23810); 2BF_radical_1(4), 2BF(1); +! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H10O2(23624)+2BF_radical_1(4)<=>C8H9O2(23810)+2BF(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1704; RMG #156511 +! Template reaction: H_Abstraction +! Flux pairs: C8H10O2(23624), C8H9O2(23810); 2BF_radical_0(2), 2BF(1); +! Estimated using an average for rate rule [C/H3/Cd;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H10O2(23624)+2BF_radical_0(2)<=>C8H9O2(23810)+2BF(1) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1705; RMG #156512 +! Template reaction: H_Abstraction +! Flux pairs: C8H9O2(23810), C8H10O2(23624); 2BF(1), C8H11O(10); +! From training reaction 1651 used for Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! family: H_Abstraction +C8H9O2(23810)+2BF(1)<=>C8H10O2(23624)+C8H11O(10) 2.340000e-02 4.340 40.379 + +! Reaction index: Chemkin #1706; RMG #156513 +! Template reaction: H_Abstraction +! Flux pairs: C8H9O2(23810), C8H10O2(23624); 2BF(1), C8H11O(12); +! From training reaction 1651 used for Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [Cd/H/Cd;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! family: H_Abstraction +C8H9O2(23810)+2BF(1)<=>C8H10O2(23624)+C8H11O(12) 2.340000e-02 4.340 40.251 + +! Reaction index: Chemkin #1707; RMG #156514 +! Template reaction: H_Abstraction +! Flux pairs: C8H10O2(23624), C8H9O2(23810); C8H11O(14), 2BF(1); +! Estimated using template [C/H3/Cd;Cd_sec_rad] for rate rule [C/H3/Cd;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H10O2(23624)+C8H11O(14)<=>C8H9O2(23810)+2BF(1) 3.308542e-03 4.340 1.667 + +! Reaction index: Chemkin #1708; RMG #156875 +! Template reaction: CO_Disproportionation +! Flux pairs: CHCHO(58), CH2CHO(193); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +CHO(108)+CHCHO(58)<=>CO(71)+CH2CHO(193) 6.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1709; RMG #156876 +! Template reaction: CO_Disproportionation +! Flux pairs: C2H2O(2806), CH2CHO(193); CHO(108), CO(71); +! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C +CHO(108)+C2H2O(2806)<=>CO(71)+CH2CHO(193) 4.309140e+13 -0.000 0.000 + +! Reaction index: Chemkin #1710; RMG #157607 +! PDep reaction: PDepNetwork #805 +! Flux pairs: CH2CHO(193), CH2CO(61); CO(71), CHO(108); +CO(71)+CH2CHO(193)(+M)<=>CHO(108)+CH2CO(61)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.455e+00 -1.003e-02 -6.956e-03 -3.880e-03 / + CHEB/ 1.040e+01 1.848e-03 1.285e-03 7.182e-04 / + CHEB/ 1.593e-01 -9.942e-04 -6.822e-04 -3.716e-04 / + CHEB/ 4.049e-02 1.893e-03 1.306e-03 7.221e-04 / + CHEB/ 1.274e-02 1.300e-03 8.984e-04 4.978e-04 / + CHEB/ 4.345e-03 7.061e-04 4.873e-04 2.690e-04 / + +! Reaction index: Chemkin #1711; RMG #157608 +! PDep reaction: PDepNetwork #805 +! Flux pairs: CH2CHO(193), C2H2O(2806); CO(71), CHO(108); +CO(71)+CH2CHO(193)(+M)<=>CHO(108)+C2H2O(2806)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.574e+01 -7.290e-03 -5.055e-03 -2.819e-03 / + CHEB/ 2.274e+01 1.869e-04 1.152e-04 4.933e-05 / + CHEB/ -2.717e-03 -8.458e-04 -5.818e-04 -3.196e-04 / + CHEB/ -9.278e-03 1.362e-03 9.422e-04 5.233e-04 / + CHEB/ -5.584e-03 1.100e-03 7.622e-04 4.244e-04 / + CHEB/ -3.269e-03 6.498e-04 4.491e-04 2.489e-04 / + +! Reaction index: Chemkin #1712; RMG #157609 +! PDep reaction: PDepNetwork #805 +! Flux pairs: CH2CHO(193), CHCHO(58); CO(71), CHO(108); +CO(71)+CH2CHO(193)(+M)<=>CHO(108)+CHCHO(58)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.637e+01 -5.172e-02 -3.494e-02 -1.851e-02 / + CHEB/ 2.220e+01 4.303e-02 2.854e-02 1.454e-02 / + CHEB/ 2.751e-02 -4.654e-03 -2.804e-03 -1.128e-03 / + CHEB/ -1.269e-02 3.152e-04 1.671e-04 4.451e-05 / + CHEB/ -1.336e-02 -3.677e-04 -2.227e-04 -9.150e-05 / + CHEB/ -7.791e-03 5.546e-04 3.585e-04 1.733e-04 / + +! Reaction index: Chemkin #1713; RMG #156575 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+C8H9O2(23810)<=>hydroperoxyl(17)+C8H8O2(24655) 4.000000e+10 -0.000 6.290 + +! Reaction index: Chemkin #1714; RMG #157430 +! PDep reaction: PDepNetwork #740 +! Flux pairs: C8H9O2(23810), H(19); C8H9O2(23810), C8H8O2(24655); +C8H9O2(23810)(+M)<=>H(19)+C8H8O2(24655)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.046e+01 5.609e-01 -9.835e-02 1.152e-02 / + CHEB/ 1.599e+01 8.286e-01 -8.190e-02 -1.293e-02 / + CHEB/ -3.498e-01 3.808e-01 3.638e-02 -2.710e-02 / + CHEB/ -1.969e-01 1.091e-01 5.408e-02 -9.028e-03 / + CHEB/ -9.325e-02 2.240e-02 2.246e-02 6.264e-03 / + CHEB/ -4.701e-02 5.166e-03 2.525e-03 6.349e-03 / + +! Reaction index: Chemkin #1715; RMG #158933 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_2(6)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1716; RMG #158941 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_1(4)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1717; RMG #158949 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_3(8)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.141 + +! Reaction index: Chemkin #1718; RMG #158957 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+2BF_radical_0(2)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1719; RMG #158965 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H11O(10)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1720; RMG #158973 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H11O(12)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1721; RMG #158981 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H11O(14)<=>C8H8O2(24655)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1722; RMG #159400 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); hydroperoxyl(17), H2O2(54); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +hydroperoxyl(17)+C8H9O2(23810)<=>H2O2(54)+C8H8O2(24655) 2.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #1723; RMG #159408 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C8H12O2(56); C8H9O2(23810), C8H8O2(24655); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H11O2(2768)<=>C8H8O2(24655)+C8H12O2(56) 3.415300e+13 0.000 8.071 + +! Reaction index: Chemkin #1724; RMG #159581 +! Template reaction: H_Abstraction +! Flux pairs: C8H9O2(23810), C8H10O2(23624); H2(63), H(19); +! From training reaction 789 used for H2;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [H2;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +! Ea raised from 101.3 to 102.4 kJ/mol to match endothermicity of reaction. +H2(63)+C8H9O2(23810)<=>H(19)+C8H10O2(23624) 6.060000e-02 4.340 24.463 + +! Reaction index: Chemkin #1725; RMG #159586 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); H(19), H2(63); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +! Multiplied by reaction path degeneracy 2.0 +H(19)+C8H9O2(23810)<=>H2(63)+C8H8O2(24655) 1.191692e+10 0.568 0.000 + +! Reaction index: Chemkin #1726; RMG #159772 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); R1_44(29), P1_44(83); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +! Multiplied by reaction path degeneracy 2.0 +R1_44(29)+C8H9O2(23810)<=>P1_44(83)+C8H8O2(24655) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1727; RMG #160588 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); CHO(108), CH2O(115); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C +! Multiplied by reaction path degeneracy 2.0 +CHO(108)+C8H9O2(23810)<=>CH2O(115)+C8H8O2(24655) 9.640000e+11 0.000 1.410 + +! Reaction index: Chemkin #1728; RMG #160700 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C4H3O2(97), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(97)+C8H9O2(23810)<=>C4H4O2(128)+C8H8O2(24655) 3.415300e+13 0.000 2.342 + +! Reaction index: Chemkin #1729; RMG #160724 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C4H3O2(126)+C8H9O2(23810)<=>C4H4O2(128)+C8H8O2(24655) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1730; RMG #160818 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); OH(18), H2O(147); +! Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +! Multiplied by reaction path degeneracy 2.0 +OH(18)+C8H9O2(23810)<=>H2O(147)+C8H8O2(24655) 3.415300e+13 0.000 0.000 + +! Reaction index: Chemkin #1731; RMG #161078 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C8H9O2(23810), C8H8O2(24655); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H9O2(23810)+C8H11O2(19522)<=>C8H8O2(24655)+C8H12O2(4987) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1732; RMG #161729 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C8H9O2(23810), C8H8O2(24655); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 4.0 +C8H9O2(23810)+C8H9O2(23810)<=>C8H8O2(24655)+C8H10O2(23624) 2.700000e+03 2.700 0.424 + +! Reaction index: Chemkin #1733; RMG #162785 +! PDep reaction: PDepNetwork #885 +! Flux pairs: C8H8O2(25070), C8H8O2(24655); +C8H8O2(25070)(+M)<=>C8H8O2(24655)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.932e+00 8.105e-01 -1.719e-01 2.497e-03 / + CHEB/ 2.587e+00 8.806e-01 -7.303e-02 -4.296e-02 / + CHEB/ -5.106e-01 1.956e-01 5.449e-02 -1.237e-02 / + CHEB/ -3.018e-01 7.786e-03 2.908e-02 1.103e-02 / + CHEB/ -2.160e-01 7.666e-03 4.267e-03 7.490e-03 / + CHEB/ -1.432e-01 6.753e-03 9.536e-04 2.475e-03 / + +! Reaction index: Chemkin #1734; RMG #167662 +! Template reaction: H_Abstraction +! Flux pairs: C8H10O2(23624), C8H9O2(23810); CHO(108), CH2O(115); +! Estimated using average of templates [C_pri;CO_pri_rad] + [C/H3/Cd;Y_rad] for rate rule [C/H3/Cd;CO_pri_rad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +CHO(108)+C8H10O2(23624)<=>CH2O(115)+C8H9O2(23810) 6.536349e+03 2.821 22.158 + +! Reaction index: Chemkin #1735; RMG #167813 +! Template reaction: H_Abstraction +! Flux pairs: C8H10O2(23624), C8H9O2(23810); C4H3O2(126), C4H4O2(128); +! Estimated using template [C/H3/Cd;Cd_sec_rad] for rate rule [C/H3/Cd;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C4H3O2(126)+C8H10O2(23624)<=>C4H4O2(128)+C8H9O2(23810) 3.308542e-03 4.340 1.667 + +! Reaction index: Chemkin #1736; RMG #151704 +! PDep reaction: PDepNetwork #716 +! Flux pairs: C8H10O2(23624), H(19); C8H10O2(23624), C8H9O2(24354); +C8H10O2(23624)(+M)<=>H(19)+C8H9O2(24354)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.310e+01 1.869e+00 -6.076e-02 -1.461e-02 / + CHEB/ 3.765e+01 -1.721e-01 -7.777e-02 -1.708e-02 / + CHEB/ -3.543e-01 -1.133e-03 1.443e-03 1.909e-03 / + CHEB/ -3.222e-01 9.350e-02 3.923e-02 6.201e-03 / + CHEB/ -1.804e-01 8.025e-02 2.878e-02 6.501e-04 / + CHEB/ -1.332e-01 3.096e-02 9.447e-03 -1.012e-03 / + +! Reaction index: Chemkin #1737; RMG #169735 +! PDep reaction: PDepNetwork #1013 +! Flux pairs: C8H9O2(24354), C8H9O2(23810); +C8H9O2(24354)(+M)<=>C8H9O2(23810)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.600e+00 2.151e+00 -1.364e-01 -3.541e-02 / + CHEB/ -8.667e-01 5.920e-01 -2.517e-02 2.489e-02 / + CHEB/ -5.028e-01 3.516e-01 -2.807e-02 -4.488e-03 / + CHEB/ -3.089e-01 1.943e-01 4.708e-03 -1.021e-02 / + CHEB/ -1.767e-01 8.996e-02 1.514e-02 -5.817e-03 / + CHEB/ -9.405e-02 3.642e-02 1.034e-02 -2.202e-04 / + +! Reaction index: Chemkin #1738; RMG #169588 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C6H7O(39), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(39)+C8H9O2(23810)<=>C6H8O(137)+C8H8O2(24655) 1.350000e+03 2.700 0.124 + +! Reaction index: Chemkin #1739; RMG #169596 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H8O2(24655); C6H7O(36), C6H8O(137); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C6H7O(36)+C8H9O2(23810)<=>C6H8O(137)+C8H8O2(24655) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #1740; RMG #169751 +! PDep reaction: PDepNetwork #1013 +! Flux pairs: C8H9O2(24354), H(19); C8H9O2(24354), C8H8O2(24655); +C8H9O2(24354)(+M)<=>H(19)+C8H8O2(24655)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.505e+00 6.023e-01 -1.733e-01 -2.252e-02 / + CHEB/ 6.652e+00 1.032e+00 -1.852e-02 -1.502e-03 / + CHEB/ -2.371e-01 3.280e-01 7.848e-02 -2.115e-02 / + CHEB/ -1.916e-01 8.936e-03 6.395e-02 4.575e-03 / + CHEB/ -2.591e-02 -3.152e-02 9.921e-03 1.343e-02 / + CHEB/ 2.060e-02 -5.271e-03 -6.341e-03 5.477e-03 / + +! Reaction index: Chemkin #1741; RMG #170422 +! PDep reaction: PDepNetwork #932 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.693e+01 -9.056e-06 -6.319e-06 -3.567e-06 / + CHEB/ 1.880e+01 6.101e-06 4.257e-06 2.403e-06 / + CHEB/ 5.169e-01 -1.737e-07 -1.212e-07 -6.839e-08 / + CHEB/ 1.273e-01 1.464e-08 1.022e-08 5.768e-09 / + CHEB/ 2.963e-02 1.898e-08 1.324e-08 7.475e-09 / + CHEB/ 7.530e-03 4.044e-09 2.822e-09 1.593e-09 / +DUPLICATE + +! Reaction index: Chemkin #1742; RMG #172412 +! PDep reaction: PDepNetwork #1014 +! Flux pairs: C8H8O2(25035), C8H8O2(24655); +C8H8O2(25035)(+M)<=>C8H8O2(24655)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.866e+00 8.629e-01 -1.535e-01 6.433e-04 / + CHEB/ 3.781e+00 1.021e+00 -6.664e-02 -4.098e-02 / + CHEB/ -6.024e-01 3.316e-01 3.740e-02 -1.307e-02 / + CHEB/ -3.240e-01 5.637e-02 2.211e-02 7.572e-03 / + CHEB/ -2.145e-01 1.790e-02 -1.023e-03 6.353e-03 / + CHEB/ -1.499e-01 2.014e-02 -2.778e-03 1.517e-03 / + +! Reaction index: Chemkin #1743; RMG #172461 +! PDep reaction: PDepNetwork #1014 +! Flux pairs: C8H8O2(25035), C8H8O2(25070); +C8H8O2(25035)(+M)<=>C8H8O2(25070)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.414e+00 2.475e-01 -4.112e-01 -3.089e-02 / + CHEB/ 4.255e+00 1.382e+00 4.596e-02 -7.023e-02 / + CHEB/ -9.946e-01 1.477e-01 5.270e-02 1.442e-02 / + CHEB/ -7.333e-01 -5.063e-02 8.174e-03 1.278e-02 / + CHEB/ -4.489e-01 3.456e-03 3.489e-03 4.923e-03 / + CHEB/ -2.179e-01 2.372e-02 7.283e-03 2.738e-03 / + +! Reaction index: Chemkin #1744; RMG #171428 +! PDep reaction: PDepNetwork #931 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.174e+01 -5.708e-01 -2.257e-01 -2.344e-02 / + CHEB/ 1.838e+01 5.341e-01 1.763e-01 -9.295e-03 / + CHEB/ 1.140e-02 9.453e-02 6.562e-02 2.499e-02 / + CHEB/ -6.722e-02 -2.855e-02 -1.271e-04 1.133e-02 / + CHEB/ -1.328e-02 -2.961e-02 -1.365e-02 -1.163e-03 / + CHEB/ 7.444e-03 -1.035e-02 -7.730e-03 -3.657e-03 / +DUPLICATE + +! Reaction index: Chemkin #1745; RMG #171577 +! PDep reaction: PDepNetwork #930 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.368e+01 -1.076e-01 -6.627e-02 -2.902e-02 / + CHEB/ 1.883e+01 1.269e-01 7.670e-02 3.215e-02 / + CHEB/ -1.660e-01 -7.092e-03 -2.449e-03 8.278e-04 / + CHEB/ -8.444e-02 -1.113e-02 -6.994e-03 -3.161e-03 / + CHEB/ -5.757e-03 -2.212e-03 -1.700e-03 -1.082e-03 / + CHEB/ 1.366e-02 3.407e-04 1.369e-04 -2.216e-05 / +DUPLICATE + +! Reaction index: Chemkin #1746; RMG #171758 +! PDep reaction: PDepNetwork #929 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.847e+01 -9.151e-06 -6.385e-06 -3.605e-06 / + CHEB/ 2.106e+01 6.150e-06 4.291e-06 2.423e-06 / + CHEB/ 2.171e-01 -1.728e-07 -1.205e-07 -6.804e-08 / + CHEB/ 6.885e-02 1.722e-08 1.202e-08 6.784e-09 / + CHEB/ 1.819e-02 1.907e-08 1.331e-08 7.513e-09 / + CHEB/ 5.280e-03 4.071e-09 2.841e-09 1.604e-09 / +DUPLICATE + +! Reaction index: Chemkin #1747; RMG #47157 +! Library reaction: restart_edge +! Flux pairs: C8H13O2(116), C8H13O2(11842); +C8H13O2(116)(+M)=>C8H13O2(11842)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.498e-02 5.520e-01 -1.681e-01 -2.470e-02 / + CHEB/ 1.038e+01 9.200e-01 -2.887e-02 -4.494e-03 / + CHEB/ -8.106e-01 3.246e-01 4.144e-02 -1.951e-02 / + CHEB/ -3.423e-01 1.042e-01 5.609e-02 3.616e-03 / + CHEB/ -1.609e-01 3.301e-02 2.678e-02 8.474e-03 / + CHEB/ -7.063e-02 -2.544e-03 8.753e-03 3.731e-03 / + +! Reaction index: Chemkin #1748; RMG #47173 +! Library reaction: restart_edge +! Flux pairs: C8H13O2(116), CO(71); C8H13O2(116), C7H13O(11849); +C8H13O2(116)(+M)=>CO(71)+C7H13O(11849)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.066e+01 1.951e+00 -3.303e-02 -1.744e-02 / + CHEB/ 2.427e+01 -1.477e-02 -9.293e-03 -4.252e-03 / + CHEB/ 8.463e-02 1.003e-02 6.496e-03 3.161e-03 / + CHEB/ -9.624e-02 1.940e-02 1.239e-02 5.872e-03 / + CHEB/ -1.356e-01 1.419e-02 9.056e-03 4.301e-03 / + CHEB/ -6.644e-02 4.209e-03 2.730e-03 1.345e-03 / + +! Reaction index: Chemkin #1749; RMG #172637 +! PDep reaction: PDepNetwork #1015 +! Flux pairs: C8H13O2(11842), CO(71); C8H13O2(11842), C7H13O(11849); +C8H13O2(11842)(+M)<=>CO(71)+C7H13O(11849)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.005e+01 1.988e+00 -7.950e-03 -3.975e-03 / + CHEB/ -3.170e-01 1.725e-02 1.107e-02 5.366e-03 / + CHEB/ -6.063e-02 -7.358e-03 -4.519e-03 -1.997e-03 / + CHEB/ -1.163e-02 1.916e-03 1.064e-03 3.616e-04 / + CHEB/ -5.442e-03 -1.186e-04 -1.374e-05 4.899e-05 / + CHEB/ -1.763e-03 -1.160e-04 -7.982e-05 -4.188e-05 / + +! Reaction index: Chemkin #1750; RMG #32622 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(56), CO(71); C8H12O2(56), C7H12O(8465); +C8H12O2(56)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.379e+01 -1.316e+00 -2.655e-01 -1.233e-02 / + CHEB/ 2.710e+01 1.011e+00 -1.058e-02 -1.256e-02 / + CHEB/ -8.410e-02 4.065e-01 3.106e-02 -1.946e-02 / + CHEB/ -4.351e-01 2.622e-01 1.841e-02 8.637e-03 / + CHEB/ -3.187e-01 1.524e-01 6.950e-03 5.250e-03 / + CHEB/ -1.200e-01 4.222e-02 1.023e-02 -2.415e-03 / + +! Reaction index: Chemkin #1751; RMG #32664 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(60), CO(71); C8H12O2(60), C7H12O(8465); +C8H12O2(60)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.276e+01 -1.128e+00 -1.587e-01 3.351e-02 / + CHEB/ 2.626e+01 8.932e-01 -8.705e-02 -4.006e-02 / + CHEB/ -1.203e-01 4.400e-01 4.215e-02 -1.943e-02 / + CHEB/ -5.009e-01 2.577e-01 1.460e-02 7.812e-03 / + CHEB/ -3.265e-01 1.406e-01 -6.380e-04 1.931e-03 / + CHEB/ -1.060e-01 4.137e-02 9.696e-03 -3.174e-03 / + +! Reaction index: Chemkin #1752; RMG #32706 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(70), CO(71); C8H12O2(70), C7H12O(8465); +C8H12O2(70)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.429e+01 -9.943e-01 -1.534e-01 3.819e-02 / + CHEB/ 1.782e+01 9.897e-01 -1.090e-01 -5.586e-02 / + CHEB/ 1.533e-01 5.022e-01 5.679e-02 -1.083e-02 / + CHEB/ -4.715e-01 2.653e-01 1.323e-02 1.062e-02 / + CHEB/ -3.310e-01 1.367e-01 4.871e-04 8.245e-04 / + CHEB/ -1.070e-01 3.391e-02 1.203e-02 -3.930e-03 / + +! Reaction index: Chemkin #1753; RMG #32748 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(75), CO(71); C8H12O2(75), C7H12O(8465); +C8H12O2(75)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.520e+01 -1.008e+00 -1.516e-01 3.873e-02 / + CHEB/ 1.863e+01 9.722e-01 -1.098e-01 -5.546e-02 / + CHEB/ 2.078e-01 4.971e-01 5.616e-02 -1.145e-02 / + CHEB/ -4.120e-01 2.646e-01 1.333e-02 1.025e-02 / + CHEB/ -3.399e-01 1.374e-01 2.447e-04 9.959e-04 / + CHEB/ -1.275e-01 3.503e-02 1.173e-02 -3.822e-03 / + +! Reaction index: Chemkin #1754; RMG #32790 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(62), CO(71); C8H12O2(62), C7H12O(8465); +C8H12O2(62)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.032e+01 -9.246e-01 -1.626e-01 3.550e-02 / + CHEB/ 1.394e+01 1.074e+00 -1.038e-01 -5.776e-02 / + CHEB/ 4.439e-03 5.225e-01 5.953e-02 -7.507e-03 / + CHEB/ -3.808e-01 2.655e-01 1.254e-02 1.228e-02 / + CHEB/ -2.475e-01 1.314e-01 2.153e-03 -2.333e-04 / + CHEB/ -1.016e-01 2.842e-02 1.363e-02 -4.443e-03 / + +! Reaction index: Chemkin #1755; RMG #32832 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(84), CO(71); C8H12O2(84), C7H12O(8465); +C8H12O2(84)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.442e+01 -1.967e+00 -3.824e-01 3.304e-02 / + CHEB/ 2.679e+01 1.494e+00 2.312e-02 -8.583e-02 / + CHEB/ -1.415e-01 3.613e-01 1.002e-01 8.975e-03 / + CHEB/ -3.369e-01 1.063e-01 -4.574e-03 2.668e-02 / + CHEB/ -2.418e-01 9.209e-02 -2.170e-02 -1.360e-03 / + CHEB/ -1.375e-01 4.998e-02 1.072e-02 -8.079e-03 / + +! Reaction index: Chemkin #1756; RMG #32874 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(85), CO(71); C8H12O2(85), C7H12O(8465); +C8H12O2(85)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.511e+01 -3.251e+00 -5.689e-01 5.312e-02 / + CHEB/ 2.722e+01 2.068e+00 -1.263e-02 -1.224e-01 / + CHEB/ -2.410e-01 4.040e-01 1.372e-01 2.484e-03 / + CHEB/ -4.812e-01 3.312e-02 1.048e-02 3.401e-02 / + CHEB/ -2.741e-01 6.860e-02 -2.416e-02 3.112e-03 / + CHEB/ -1.203e-01 6.651e-02 8.081e-03 -8.971e-03 / + +! Reaction index: Chemkin #1757; RMG #32916 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(102), CO(71); C8H12O2(102), C7H12O(8465); +C8H12O2(102)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.530e+01 -2.531e+00 -2.388e-01 4.253e-02 / + CHEB/ 2.785e+01 1.658e+00 -1.951e-01 -5.994e-02 / + CHEB/ 6.412e-02 7.339e-01 6.329e-02 -2.572e-02 / + CHEB/ -3.877e-01 2.369e-01 5.542e-02 -1.907e-05 / + CHEB/ -2.185e-01 5.948e-02 2.667e-02 3.195e-03 / + CHEB/ -7.384e-02 3.093e-03 9.595e-03 5.126e-03 / + +! Reaction index: Chemkin #1758; RMG #33039 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(104), CO(71); C8H12O2(104), C7H12O(8465); +C8H12O2(104)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.743e+01 1.571e-01 -2.813e-02 5.423e-04 / + CHEB/ 2.340e+01 2.959e-01 -5.099e-02 3.745e-04 / + CHEB/ -1.822e-01 2.467e-01 -3.729e-02 -1.291e-03 / + CHEB/ -1.725e-01 1.810e-01 -2.036e-02 -2.858e-03 / + CHEB/ -1.445e-01 1.155e-01 -5.748e-03 -3.418e-03 / + CHEB/ -8.683e-02 6.265e-02 3.224e-03 -2.754e-03 / + +! Reaction index: Chemkin #1759; RMG #43279 +! Library reaction: restart_edge +! Flux pairs: C8H12O2(114), CO(71); C8H12O2(114), C7H12O(8465); +C8H12O2(114)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.451e+01 -1.044e+00 -1.723e-01 2.865e-02 / + CHEB/ 1.787e+01 9.781e-01 -9.591e-02 -4.711e-02 / + CHEB/ 1.465e-01 4.828e-01 5.248e-02 -1.249e-02 / + CHEB/ -4.573e-01 2.665e-01 1.525e-02 1.158e-02 / + CHEB/ -3.326e-01 1.407e-01 1.315e-03 1.395e-03 / + CHEB/ -1.115e-01 3.630e-02 1.140e-02 -4.159e-03 / + +! Reaction index: Chemkin #1760; RMG #60760 +! Library reaction: restart_edge +! Flux pairs: C8H10O(38), C7H12O(8465); H2O(147), CO(71); +H2O(147)+C8H10O(38)(+M)=>CO(71)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.148e+01 -3.417e+00 -4.133e-01 1.553e-02 / + CHEB/ 2.870e+01 1.792e+00 9.275e-02 -7.749e-02 / + CHEB/ 3.230e-01 3.502e-01 8.429e-02 3.864e-02 / + CHEB/ -4.993e-01 1.173e-01 -2.753e-02 1.922e-02 / + CHEB/ -3.062e-01 9.593e-02 -2.562e-03 -1.402e-02 / + CHEB/ -9.997e-02 3.416e-02 2.773e-02 -5.611e-03 / + +! Reaction index: Chemkin #1761; RMG #172856 +! Template reaction: Disproportionation +! Flux pairs: C7H13O(11849), C7H12O(8465); O2(16), hydroperoxyl(17); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 +! Multiplied by reaction path degeneracy 2.0 +O2(16)+C7H13O(11849)<=>hydroperoxyl(17)+C7H12O(8465) 1.144180e+13 0.000 2.369 + +! Reaction index: Chemkin #1762; RMG #172866 +! PDep reaction: PDepNetwork #1016 +! Flux pairs: C7H13O(11849), H(19); C7H13O(11849), C7H12O(8465); +C7H13O(11849)(+M)<=>H(19)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.954e+00 3.016e-01 -8.989e-02 8.319e-03 / + CHEB/ 1.535e+01 5.101e-01 -1.366e-01 4.188e-03 / + CHEB/ -2.181e-01 3.155e-01 -5.419e-02 -1.451e-02 / + CHEB/ -1.332e-01 1.477e-01 3.269e-03 -1.964e-02 / + CHEB/ -7.252e-02 6.094e-02 1.805e-02 -1.201e-02 / + CHEB/ -4.415e-02 3.177e-02 1.122e-02 -3.321e-03 / + +! Reaction index: Chemkin #1763; RMG #172946 +! PDep reaction: PDepNetwork #1018 +! Flux pairs: C7H13O(11849), C7H12O(8465); O2(16), hydroperoxyl(17); +O2(16)+C7H13O(11849)(+M)<=>hydroperoxyl(17)+C7H12O(8465)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.886e+00 -3.523e-01 -1.645e-01 -3.911e-02 / + CHEB/ 3.965e+00 3.511e-01 1.369e-01 1.084e-02 / + CHEB/ 1.501e-01 -5.869e-02 -5.788e-03 1.345e-02 / + CHEB/ 6.173e-02 1.453e-02 3.039e-03 -4.964e-04 / + CHEB/ 2.511e-02 2.344e-02 1.237e-02 3.462e-03 / + CHEB/ 1.732e-03 8.074e-04 2.248e-03 2.090e-03 / + +! Reaction index: Chemkin #1764; RMG #173013 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C7H12O(8465); C7H13O(11849), 2BF(1); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C7H13O(11849)+2BF_radical_2(6)<=>C7H12O(8465)+2BF(1) 2.855610e+13 -0.375 0.428 + +! Reaction index: Chemkin #1765; RMG #173017 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), 2BF(1); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C7H13O(11849)+2BF_radical_1(4)<=>C7H12O(8465)+2BF(1) 2.855610e+13 -0.375 0.528 + +! Reaction index: Chemkin #1766; RMG #173021 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_3(8), 2BF(1); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C7H13O(11849)+2BF_radical_3(8)<=>C7H12O(8465)+2BF(1) 2.855610e+13 -0.375 2.310 + +! Reaction index: Chemkin #1767; RMG #173025 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_0(2), 2BF(1); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C7H13O(11849)+2BF_radical_0(2)<=>C7H12O(8465)+2BF(1) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1768; RMG #173029 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(10), 2BF(1); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C7H13O(11849)+C8H11O(10)<=>C7H12O(8465)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1769; RMG #173033 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(12), 2BF(1); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C7H13O(11849)+C8H11O(12)<=>C7H12O(8465)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1770; RMG #173037 +! Template reaction: Disproportionation +! Flux pairs: C8H11O(14), 2BF(1); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C7H13O(11849)+C8H11O(14)<=>C7H12O(8465)+2BF(1) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1771; RMG #173411 +! Template reaction: Disproportionation +! Flux pairs: hydroperoxyl(17), H2O2(54); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +hydroperoxyl(17)+C7H13O(11849)<=>H2O2(54)+C7H12O(8465) 1.210000e+13 0.000 0.602 + +! Reaction index: Chemkin #1772; RMG #173415 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(2768), C7H12O(8465); C7H13O(11849), C8H12O2(56); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C7H13O(11849)+C8H11O2(2768)<=>C7H12O(8465)+C8H12O2(56) 1.810000e+13 0.000 5.258 + +! Reaction index: Chemkin #1773; RMG #173545 +! Template reaction: Disproportionation +! Flux pairs: H(19), H2(63); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +H(19)+C7H13O(11849)<=>H2(63)+C7H12O(8465) 2.000000e+13 0.000 0.228 + +! Reaction index: Chemkin #1774; RMG #173819 +! Template reaction: Disproportionation +! Flux pairs: R1_44(29), P1_44(83); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +R1_44(29)+C7H13O(11849)<=>P1_44(83)+C7H12O(8465) 8.490000e+13 0.000 0.146 + +! Reaction index: Chemkin #1775; RMG #174625 +! Template reaction: Disproportionation +! Flux pairs: CHO(108), C7H12O(8465); C7H13O(11849), CH2O(115); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +CHO(108)+C7H13O(11849)<=>CH2O(115)+C7H12O(8465) 1.810000e+14 0.000 0.641 + +! Reaction index: Chemkin #1776; RMG #174826 +! Template reaction: Disproportionation +! Flux pairs: C4H3O2(97), C7H12O(8465); C7H13O(11849), C4H4O2(128); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C4H3O2(97)+C7H13O(11849)<=>C4H4O2(128)+C7H12O(8465) 1.810000e+13 0.000 1.044 + +! Reaction index: Chemkin #1777; RMG #174838 +! Template reaction: Disproportionation +! Flux pairs: C7H13O(11849), C7H12O(8465); C4H3O2(126), C4H4O2(128); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +C4H3O2(126)+C7H13O(11849)<=>C4H4O2(128)+C7H12O(8465) 7.381120e+13 -0.000 0.000 + +! Reaction index: Chemkin #1778; RMG #174912 +! Template reaction: Disproportionation +! Flux pairs: C6H7O(39), C7H12O(8465); C7H13O(11849), C6H8O(137); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +C6H7O(39)+C7H13O(11849)<=>C6H8O(137)+C7H12O(8465) 2.855610e+13 -0.375 2.256 + +! Reaction index: Chemkin #1779; RMG #174916 +! Template reaction: Disproportionation +! Flux pairs: C7H13O(11849), C7H12O(8465); C6H7O(36), C6H8O(137); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C6H7O(36)+C7H13O(11849)<=>C6H8O(137)+C7H12O(8465) 1.810000e+13 0.000 0.000 + +! Reaction index: Chemkin #1780; RMG #175016 +! Template reaction: Disproportionation +! Flux pairs: OH(18), H2O(147); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +OH(18)+C7H13O(11849)<=>H2O(147)+C7H12O(8465) 2.410000e+13 0.000 0.000 + +! Reaction index: Chemkin #1781; RMG #175440 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19522), C8H12O2(4987); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R_Ext-4CNOS-R +C7H13O(11849)+C8H11O2(19522)<=>C7H12O(8465)+C8H12O2(4987) 3.470000e+14 -0.750 1.602 + +! Reaction index: Chemkin #1782; RMG #175760 +! Template reaction: Disproportionation +! Flux pairs: C8H9O2(23810), C8H10O2(23624); C7H13O(11849), C7H12O(8465); +! Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +C7H13O(11849)+C8H9O2(23810)<=>C7H12O(8465)+C8H10O2(23624) 1.810000e+13 0.000 1.715 + +! Reaction index: Chemkin #1783; RMG #177360 +! PDep reaction: PDepNetwork #924 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.674e+01 -9.601e-06 -6.700e-06 -3.782e-06 / + CHEB/ 1.865e+01 6.496e-06 4.533e-06 2.559e-06 / + CHEB/ 4.956e-01 -1.884e-07 -1.314e-07 -7.419e-08 / + CHEB/ 1.317e-01 1.250e-08 8.719e-09 4.922e-09 / + CHEB/ 3.174e-02 2.043e-08 1.426e-08 8.049e-09 / + CHEB/ 8.194e-03 4.761e-09 3.322e-09 1.876e-09 / +DUPLICATE + +! Reaction index: Chemkin #1784; RMG #177922 +! PDep reaction: PDepNetwork #923 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.156e+01 -4.284e-01 -2.076e-01 -4.858e-02 / + CHEB/ 1.834e+01 3.609e-01 1.535e-01 1.711e-02 / + CHEB/ 6.467e-02 8.061e-02 5.295e-02 2.268e-02 / + CHEB/ -8.220e-02 -3.219e-04 6.677e-03 8.341e-03 / + CHEB/ -4.551e-02 -1.341e-02 -5.909e-03 -1.189e-04 / + CHEB/ -1.133e-02 -8.326e-03 -5.263e-03 -2.130e-03 / +DUPLICATE + +! Reaction index: Chemkin #1785; RMG #178113 +! PDep reaction: PDepNetwork #922 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.231e+01 -2.885e-01 -1.595e-01 -5.394e-02 / + CHEB/ 1.922e+01 2.436e-01 1.252e-01 3.335e-02 / + CHEB/ -1.070e-01 5.521e-02 3.736e-02 1.853e-02 / + CHEB/ -1.874e-01 2.926e-03 4.609e-03 4.659e-03 / + CHEB/ -1.015e-01 -8.595e-03 -4.543e-03 -1.120e-03 / + CHEB/ -3.191e-02 -6.809e-03 -4.327e-03 -1.955e-03 / +DUPLICATE + +! Reaction index: Chemkin #1786; RMG #178324 +! PDep reaction: PDepNetwork #921 +! Flux pairs: C6H8O(9892), C6H8O(9892); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(9892)(+M)<=>C2H2O(2806)+C6H8O(9892)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.747e+01 -9.734e-06 -6.792e-06 -3.834e-06 / + CHEB/ 1.988e+01 6.678e-06 4.660e-06 2.631e-06 / + CHEB/ 4.195e-01 -1.787e-07 -1.247e-07 -7.036e-08 / + CHEB/ 7.838e-02 1.492e-08 1.041e-08 5.877e-09 / + CHEB/ 1.645e-02 2.161e-08 1.508e-08 8.514e-09 / + CHEB/ 4.743e-03 5.407e-09 3.773e-09 2.130e-09 / +DUPLICATE + +! Reaction index: Chemkin #1787; RMG #1217 +! Library reaction: primaryH2O2 +! Flux pairs: O(152), OH(18); H(19), OH(18); +O(152)+H(19)+M<=>OH(18)+M 6.750e+18 -1.000 0.000 +H2O(147)/5.00/ H2(63)/2.50/ CO(71)/1.90/ CO2(135)/3.80/ O2(16)/0.00/ + +! Reaction index: Chemkin #1788; RMG #1218 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), O2(16); H(19), OH(18); O(152), OH(18); +O(152)+O2(16)+H(19)<=>O2(16)+OH(18) 7.350000e+22 -1.835 0.800 + +! Reaction index: Chemkin #1789; RMG #1219 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH(18); H(19), O(152); +O2(16)+H(19)<=>O(152)+OH(18) 1.040000e+14 0.000 15.286 + +! Reaction index: Chemkin #1790; RMG #1220 +! Library reaction: primaryH2O2 +! Flux pairs: OH(18), H2O(147); OH(18), O(152); +OH(18)+OH(18)<=>O(152)+H2O(147) 2.668000e+06 1.820 -1.647 + +! Reaction index: Chemkin #1791; RMG #1221 +! Library reaction: primaryH2O2 +! Flux pairs: O(152), O2(16); O(152), O2(16); +O(152)+O(152)+M<=>O2(16)+M 1.000e+17 -1.000 0.000 +N2/2.00/ H2O(147)/5.00/ O(152)/28.80/ O2(16)/8.00/ + +! Reaction index: Chemkin #1792; RMG #1224 +! Library reaction: primaryH2O2 +! Flux pairs: H2O(147), hydroperoxyl(17); O(152), H(19); +O(152)+H2O(147)<=>H(19)+hydroperoxyl(17) 2.200000e+08 2.000 61.600 + +! Reaction index: Chemkin #1793; RMG #1225 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(54), hydroperoxyl(17); O(152), OH(18); +O(152)+H2O2(54)<=>OH(18)+hydroperoxyl(17) 9.550000e+06 2.000 3.970 + +! Reaction index: Chemkin #1794; RMG #1226 +! Library reaction: primaryH2O2 +! Flux pairs: O(152), OH(18); H2(63), H(19); +O(152)+H2(63)<=>H(19)+OH(18) 5.080000e+04 2.670 6.292 + +! Reaction index: Chemkin #1795; RMG #1227 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), O2(16); O(152), OH(18); +O(152)+hydroperoxyl(17)<=>O2(16)+OH(18) 2.850000e+10 1.000 -0.724 + +! Reaction index: Chemkin #1796; RMG #1238 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), H2O(147); H2(63), O(152); +O2(16)+H2(63)<=>O(152)+H2O(147) 3.000000e+13 0.000 69.545 + +! Reaction index: Chemkin #1797; RMG #1239 +! Library reaction: primaryH2O2 +! Flux pairs: O(152), hydroperoxyl(17); OH(18), hydroperoxyl(17); +O(152)+OH(18)+M<=>hydroperoxyl(17)+M 1.000e+15 0.000 0.000 + + +! Reaction index: Chemkin #1798; RMG #1240 +! Library reaction: primaryH2O2 +! Flux pairs: H2O2(54), O2(16); O(152), H2O(147); +O(152)+H2O2(54)<=>O2(16)+H2O(147) 8.430000e+11 0.000 3.970 + +! Reaction index: Chemkin #1799; RMG #1332 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(30), CHO(108); O(152), R1_44(29); +O(152)+C2H4(30)<=>CHO(108)+R1_44(29) 5.878095e+17 -1.717 2.893 + +! Reaction index: Chemkin #1800; RMG #1334 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(30), CH2CHO(193); O(152), H(19); +O(152)+C2H4(30)<=>H(19)+CH2CHO(193) 9.150846e+09 0.948 1.724 + +! Reaction index: Chemkin #1801; RMG #1337 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(30), CH2CO(61); O(152), H2(63); +O(152)+C2H4(30)<=>H2(63)+CH2CO(61) 1.124019e+17 -1.831 3.180 + +! Reaction index: Chemkin #1802; RMG #1338 +! Library reaction: C2H4+O_Klipp2017 +! Flux pairs: C2H4(30), CO(71); O(152), P1_44(83); +O(152)+C2H4(30)<=>CO(71)+P1_44(83) 1.000000e+07 0.000 0.000 + +! Reaction index: Chemkin #1803; RMG #1340 +! Library reaction: CurranPentane +! Flux pairs: O(152), CO2(135); CO(71), CO2(135); +O(152)+CO(71)(+M)<=>CO2(135)(+M) 1.362e+10 0.000 2.384 +CO2(135)/3.60/ H2O(147)/12.00/ H2(63)/2.00/ CO(71)/1.75/ + LOW/ 1.173e+24 -2.790 4.191 / + +! Reaction index: Chemkin #1804; RMG #1341 +! Library reaction: CurranPentane +! Flux pairs: CO(71), CO2(135); O2(16), O(152); +O2(16)+CO(71)<=>O(152)+CO2(135) 1.119000e+12 0.000 47.700 + +! Reaction index: Chemkin #1805; RMG #1342 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO(71); O(152), OH(18); +O(152)+CHO(108)<=>OH(18)+CO(71) 3.020000e+13 0.000 0.000 + +! Reaction index: Chemkin #1806; RMG #1343 +! Library reaction: CurranPentane +! Flux pairs: CHO(108), CO2(135); O(152), H(19); +O(152)+CHO(108)<=>H(19)+CO2(135) 3.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1807; RMG #1348 +! Library reaction: CurranPentane +! Flux pairs: CH2O(115), CHO(108); O(152), OH(18); +O(152)+CH2O(115)<=>OH(18)+CHO(108) 6.260000e+09 1.150 2.260 + +! Reaction index: Chemkin #1808; RMG #1398 +! Library reaction: CurranPentane +! Flux pairs: P1_44(83), R1_44(29); O(152), OH(18); +O(152)+P1_44(83)<=>OH(18)+R1_44(29) 1.020000e+09 1.500 8.600 + +! Reaction index: Chemkin #1809; RMG #1412 +! Library reaction: CurranPentane +! Flux pairs: R1_44(29), CH2O(115); O(152), H(19); +O(152)+R1_44(29)<=>H(19)+CH2O(115) 5.540000e+13 0.050 -0.136 + +! Reaction index: Chemkin #1810; RMG #1868 +! Library reaction: CurranPentane +! Flux pairs: C3H6(33), C2H5(35); O(152), CHO(108); +O(152)+C3H6(33)<=>CHO(108)+C2H5(35) 7.450000e+06 1.880 0.183 + +! Reaction index: Chemkin #1811; RMG #1869 +! Library reaction: CurranPentane +! Flux pairs: C3H6(33), CH2CO(61); O(152), H(19); O(152), R1_44(29); +O(152)+C3H6(33)=>H(19)+R1_44(29)+CH2CO(61) 3.050000e+06 1.880 0.183 + +! Reaction index: Chemkin #1812; RMG #4351 +! Library reaction: FFCM1(-) +! Flux pairs: R1_44(29), CO(71); O(152), H(19); O(152), H2(63); +O(152)+R1_44(29)<=>H(19)+H2(63)+CO(71) 2.384000e+13 0.000 0.000 + +! Reaction index: Chemkin #1813; RMG #4378 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CO(61), CHO(108); O(152), CHO(108); +O(152)+CH2CO(61)<=>CHO(108)+CHO(108) 3.610000e+11 0.000 1.351 + +! Reaction index: Chemkin #1814; RMG #4379 +! Library reaction: FFCM1(-) +! Flux pairs: CH2CO(61), CH2O(115); O(152), CO(71); +O(152)+CH2CO(61)<=>CO(71)+CH2O(115) 3.610000e+11 0.000 1.351 + +! Reaction index: Chemkin #1815; RMG #4398 +! Library reaction: FFCM1(-) +! Flux pairs: C2H5(35), CH2O(115); O(152), R1_44(29); +O(152)+C2H5(35)<=>CH2O(115)+R1_44(29) 4.420000e+13 0.000 0.000 + +! Reaction index: Chemkin #1816; RMG #4399 +! Library reaction: FFCM1(-) +! Flux pairs: C2H5(35), C2H4(30); O(152), OH(18); +O(152)+C2H5(35)<=>OH(18)+C2H4(30) 2.940000e+13 0.000 0.000 + +! Reaction index: Chemkin #1817; RMG #4410 +! Library reaction: NOx2018 +! Flux pairs: CH2O(115), CO(71); O(152), H(19); O(152), OH(18); +O(152)+CH2O(115)<=>H(19)+OH(18)+CO(71) 2.500000e+21 -1.903 22.674 + +! Reaction index: Chemkin #1818; RMG #4445 +! Library reaction: NOx2018 +! Flux pairs: C2H4(30), CO(71); O(152), H(19); O(152), R1_44(29); +O(152)+C2H4(30)<=>H(19)+CO(71)+R1_44(29) 3.500000e+27 -4.190 22.819 + +! Reaction index: Chemkin #1819; RMG #4532 +! Library reaction: NOx2018 +! Flux pairs: CH2CHO(193), CH2O(115); O(152), CHO(108); +O(152)+CH2CHO(193)<=>CHO(108)+CH2O(115) 5.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #1820; RMG #4533 +! Library reaction: NOx2018 +! Flux pairs: CH2CHO(193), CH2O(115); O(152), H(19); O(152), CO(71); +O(152)+CH2CHO(193)<=>H(19)+CO(71)+CH2O(115) 3.000000e+23 -2.473 19.927 + +! Reaction index: Chemkin #1821; RMG #5382 +! Library reaction: JetSurF2.0 +! Flux pairs: CH2CHO(193), CH2CO(61); O(152), OH(18); +O(152)+CH2CHO(193)<=>OH(18)+CH2CO(61) 2.000000e+13 0.000 4.000 + +! Reaction index: Chemkin #1822; RMG #5394 +! Library reaction: JetSurF2.0 +! Flux pairs: C3H6(33), CH2CHCHO(109); O(152), H(19); O(152), H(19); +O(152)+C3H6(33)<=>H(19)+H(19)+CH2CHCHO(109) 4.000000e+07 1.650 0.327 + +! Reaction index: Chemkin #1823; RMG #5397 +! Library reaction: JetSurF2.0 +! Flux pairs: CH2CHCHO(109), CH2CO(61); O(152), CH2O(115); +O(152)+CH2CHCHO(109)<=>CH2O(115)+CH2CO(61) 1.900000e+07 1.800 0.220 + +! Reaction index: Chemkin #1824; RMG #5408 +! Library reaction: JetSurF2.0 +! Flux pairs: NC3H7(24), C2H5(35); O(152), CH2O(115); +O(152)+NC3H7(24)<=>CH2O(115)+C2H5(35) 9.600000e+13 0.000 0.000 + +! Reaction index: Chemkin #1825; RMG #5435 +! Library reaction: JetSurF2.0 +! Flux pairs: PC4H9(44), NC3H7(24); O(152), CH2O(115); +O(152)+PC4H9(44)<=>CH2O(115)+NC3H7(24) 9.600000e+13 0.000 0.000 + +! Reaction index: Chemkin #1826; RMG #7466 +! Library reaction: restart_edge +! Flux pairs: PB8(20), 2BF(1); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +O(152)+PB8(20)<=>OH(18)+2BF(1) 2.750170e+24 -3.930 0.569 + +! Reaction index: Chemkin #1827; RMG #7467 +! Library reaction: restart_edge +! Flux pairs: PB9(21), 2BF(1); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+PB9(21)<=>OH(18)+2BF(1) 5.500340e+24 -3.930 0.000 + +! Reaction index: Chemkin #1828; RMG #7468 +! Library reaction: restart_edge +! Flux pairs: PB10(22), 2BF(1); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+PB10(22)<=>OH(18)+2BF(1) 5.500340e+24 -3.930 0.000 + +! Reaction index: Chemkin #1829; RMG #21914 +! Library reaction: restart_edge +! Flux pairs: C5H5O(25), C6H8(5358); R1_44(29), O(152); +R1_44(29)+C5H5O(25)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.329e+01 -7.296e-03 -4.918e-03 -2.596e-03 / + CHEB/ 2.427e+01 -1.112e-02 -7.492e-03 -3.953e-03 / + CHEB/ -6.541e-02 -2.968e-03 -2.000e-03 -1.055e-03 / + CHEB/ -4.165e-01 4.988e-03 3.346e-03 1.749e-03 / + CHEB/ -3.072e-01 8.653e-03 5.792e-03 3.015e-03 / + CHEB/ -1.445e-01 7.116e-03 4.748e-03 2.454e-03 / + +! Reaction index: Chemkin #1830; RMG #21992 +! Library reaction: restart_edge +! Flux pairs: C6H8O(86), O(152); C6H8O(86), C6H8(5358); +C6H8O(86)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.201e+01 1.993e+00 -4.841e-03 -2.558e-03 / + CHEB/ 2.932e+01 -1.115e-02 -7.516e-03 -3.967e-03 / + CHEB/ 1.038e-01 -3.516e-03 -2.367e-03 -1.246e-03 / + CHEB/ -5.629e-01 4.211e-03 2.832e-03 1.488e-03 / + CHEB/ -3.855e-01 8.179e-03 5.486e-03 2.867e-03 / + CHEB/ -1.233e-01 7.240e-03 4.840e-03 2.511e-03 / + +! Reaction index: Chemkin #1831; RMG #23445 +! Library reaction: restart_edge +! Flux pairs: C6H8O(88), O(152); C6H8O(88), C6H8(5358); +C6H8O(88)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.801e+01 1.991e+00 -5.862e-03 -3.071e-03 / + CHEB/ 3.418e+01 -1.371e-02 -9.204e-03 -4.816e-03 / + CHEB/ 5.167e-01 -4.746e-03 -3.179e-03 -1.658e-03 / + CHEB/ -5.216e-01 4.437e-03 2.973e-03 1.550e-03 / + CHEB/ -4.570e-01 9.340e-03 6.237e-03 3.229e-03 / + CHEB/ -1.748e-01 8.547e-03 5.684e-03 2.918e-03 / + +! Reaction index: Chemkin #1832; RMG #23615 +! Library reaction: restart_edge +! Flux pairs: C6H8O(89), O(152); C6H8O(89), C6H8(5358); +C6H8O(89)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.953e+01 1.989e+00 -7.079e-03 -3.675e-03 / + CHEB/ 4.437e+01 -1.683e-02 -1.124e-02 -5.828e-03 / + CHEB/ -2.355e-01 -6.346e-03 -4.230e-03 -2.183e-03 / + CHEB/ -3.894e-01 4.506e-03 3.009e-03 1.557e-03 / + CHEB/ -2.436e-01 1.052e-02 6.992e-03 3.586e-03 / + CHEB/ -1.169e-01 9.966e-03 6.591e-03 3.346e-03 / + +! Reaction index: Chemkin #1833; RMG #23770 +! Library reaction: restart_edge +! Flux pairs: C6H8O(89), C6H8O2(6303); O2(16), O(152); +O2(16)+C6H8O(89)(+M)=>O(152)+C6H8O2(6303)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.180e+01 -2.585e-06 -1.804e-06 -1.018e-06 / + CHEB/ 3.667e+01 1.721e-06 1.201e-06 6.777e-07 / + CHEB/ 4.448e-01 -4.609e-08 -3.216e-08 -1.815e-08 / + CHEB/ 8.710e-02 6.635e-09 4.630e-09 2.614e-09 / + CHEB/ 1.906e-02 5.301e-09 3.699e-09 2.088e-09 / + CHEB/ 5.653e-03 9.503e-10 6.631e-10 3.744e-10 / + +! Reaction index: Chemkin #1834; RMG #23991 +! Library reaction: restart_edge +! Flux pairs: C6H8O(90), O(152); C6H8O(90), C6H8(5358); +C6H8O(90)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.770e+01 1.991e+00 -5.841e-03 -3.060e-03 / + CHEB/ 3.387e+01 -1.366e-02 -9.169e-03 -4.799e-03 / + CHEB/ 5.285e-01 -4.720e-03 -3.162e-03 -1.649e-03 / + CHEB/ -5.415e-01 4.433e-03 2.970e-03 1.549e-03 / + CHEB/ -4.611e-01 9.317e-03 6.222e-03 3.222e-03 / + CHEB/ -1.693e-01 8.521e-03 5.667e-03 2.910e-03 / + +! Reaction index: Chemkin #1835; RMG #24458 +! Library reaction: restart_edge +! Flux pairs: C6H8O(93), O(152); C6H8O(93), C6H8(5358); +C6H8O(93)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.869e+01 1.982e+00 -1.221e-02 -6.486e-03 / + CHEB/ 3.424e+01 -2.582e-02 -1.738e-02 -9.151e-03 / + CHEB/ 3.492e-01 -9.130e-03 -6.082e-03 -3.133e-03 / + CHEB/ -5.942e-01 3.982e-03 2.688e-03 1.423e-03 / + CHEB/ -4.968e-01 1.152e-02 7.694e-03 3.985e-03 / + CHEB/ -2.071e-01 1.164e-02 7.736e-03 3.963e-03 / + +! Reaction index: Chemkin #1836; RMG #25043 +! Library reaction: restart_edge +! Flux pairs: C6H8O(95), O(152); C6H8O(95), C6H8(5358); +C6H8O(95)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.609e+01 1.988e+00 -7.906e-03 -4.095e-03 / + CHEB/ 4.812e+01 -1.918e-02 -1.280e-02 -6.617e-03 / + CHEB/ -4.959e-01 -8.293e-03 -5.516e-03 -2.835e-03 / + CHEB/ -6.262e-01 3.148e-03 2.109e-03 1.099e-03 / + CHEB/ -3.856e-01 9.816e-03 6.520e-03 3.339e-03 / + CHEB/ -1.583e-01 9.860e-03 6.507e-03 3.290e-03 / + +! Reaction index: Chemkin #1837; RMG #41648 +! Library reaction: restart_edge +! Flux pairs: C6H8O(113), O(152); C6H8O(113), C6H8(5358); +C6H8O(113)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.665e+01 1.991e+00 -6.290e-03 -3.317e-03 / + CHEB/ 4.055e+01 -1.482e-02 -9.983e-03 -5.263e-03 / + CHEB/ -4.270e-01 -5.615e-03 -3.788e-03 -2.002e-03 / + CHEB/ -5.977e-01 3.773e-03 2.518e-03 1.303e-03 / + CHEB/ -4.869e-01 8.736e-03 5.839e-03 3.029e-03 / + CHEB/ -3.235e-01 7.840e-03 5.231e-03 2.704e-03 / + +! Reaction index: Chemkin #1838; RMG #53066 +! Library reaction: restart_edge +! Flux pairs: C6H8O(137), O(152); C6H8O(137), C6H8(5358); +C6H8O(137)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.390e+01 1.979e+00 -1.405e-02 -7.185e-03 / + CHEB/ 4.424e+01 -3.452e-02 -2.287e-02 -1.167e-02 / + CHEB/ -1.998e+00 -1.591e-02 -1.049e-02 -5.297e-03 / + CHEB/ -1.558e+00 2.941e-03 1.991e-03 1.059e-03 / + CHEB/ -8.759e-01 1.338e-02 8.823e-03 4.458e-03 / + CHEB/ -3.491e-01 1.345e-02 8.788e-03 4.354e-03 / + +! Reaction index: Chemkin #1839; RMG #53905 +! Library reaction: restart_edge +! Flux pairs: C6H8O(138), O(152); C6H8O(138), C6H8(5358); +C6H8O(138)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.745e+01 1.979e+00 -1.390e-02 -6.960e-03 / + CHEB/ 4.170e+01 -3.419e-02 -2.238e-02 -1.113e-02 / + CHEB/ -3.691e+00 -1.527e-02 -9.827e-03 -4.711e-03 / + CHEB/ -2.081e+00 2.950e-03 2.154e-03 1.305e-03 / + CHEB/ -7.058e-01 1.191e-02 7.908e-03 4.046e-03 / + CHEB/ -1.049e-01 1.071e-02 6.952e-03 3.392e-03 / + +! Reaction index: Chemkin #1840; RMG #54273 +! Library reaction: restart_edge +! Flux pairs: C6H8O(139), O(152); C6H8O(139), C6H8(5358); +C6H8O(139)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.375e+01 1.984e+00 -1.055e-02 -5.370e-03 / + CHEB/ 2.974e+01 -2.515e-02 -1.660e-02 -8.397e-03 / + CHEB/ -4.086e+00 -9.728e-03 -6.307e-03 -3.072e-03 / + CHEB/ -2.111e+00 4.813e-03 3.320e-03 1.829e-03 / + CHEB/ -6.357e-01 1.144e-02 7.606e-03 3.906e-03 / + CHEB/ -5.970e-02 9.615e-03 6.286e-03 3.115e-03 / + +! Reaction index: Chemkin #1841; RMG #55944 +! Library reaction: restart_edge +! Flux pairs: C6H8O(140), O(152); C6H8O(140), C6H8(5358); +C6H8O(140)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.688e+01 1.982e+00 -1.197e-02 -6.054e-03 / + CHEB/ 3.222e+01 -2.899e-02 -1.907e-02 -9.582e-03 / + CHEB/ -3.863e+00 -1.216e-02 -7.869e-03 -3.814e-03 / + CHEB/ -2.167e+00 3.877e-03 2.723e-03 1.549e-03 / + CHEB/ -6.597e-01 1.149e-02 7.638e-03 3.917e-03 / + CHEB/ -3.820e-02 9.992e-03 6.513e-03 3.208e-03 / + +! Reaction index: Chemkin #1842; RMG #56316 +! Library reaction: restart_edge +! Flux pairs: C6H8O(142), O(152); C6H8O(142), C6H8(5358); +C6H8O(142)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.800e+01 1.980e+00 -1.293e-02 -6.535e-03 / + CHEB/ 3.313e+01 -3.168e-02 -2.083e-02 -1.046e-02 / + CHEB/ -3.756e+00 -1.424e-02 -9.232e-03 -4.497e-03 / + CHEB/ -2.160e+00 2.546e-03 1.847e-03 1.107e-03 / + CHEB/ -7.086e-01 1.081e-02 7.184e-03 3.682e-03 / + CHEB/ -7.896e-02 9.741e-03 6.340e-03 3.112e-03 / + +! Reaction index: Chemkin #1843; RMG #57308 +! Library reaction: restart_edge +! Flux pairs: C6H8O(144), O(152); C6H8O(144), C6H8(5358); +C6H8O(144)(+M)=>O(152)+C6H8(5358)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.790e+01 1.959e+00 -2.634e-02 -1.270e-02 / + CHEB/ 3.166e+01 -6.853e-02 -4.404e-02 -2.108e-02 / + CHEB/ -4.149e+00 -3.738e-02 -2.369e-02 -1.099e-02 / + CHEB/ -2.279e+00 -5.678e-03 -3.188e-03 -1.046e-03 / + CHEB/ -6.971e-01 1.272e-02 8.428e-03 4.292e-03 / + CHEB/ -2.821e-02 1.507e-02 9.574e-03 4.462e-03 / + +! Reaction index: Chemkin #1844; RMG #62793 +! Library reaction: restart_edge +! Flux pairs: NC3H7(24), C3H6(33); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+NC3H7(24)<=>OH(18)+C3H6(33) 5.500340e+24 -3.930 0.603 + +! Reaction index: Chemkin #1845; RMG #62794 +! Library reaction: restart_edge +! Flux pairs: IC3H7(43), C3H6(33); O(152), OH(18); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 6.0 +O(152)+IC3H7(43)<=>OH(18)+C3H6(33) 4.338000e+13 0.000 2.686 + +! Reaction index: Chemkin #1846; RMG #62796 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_3(8), C8H10O(38); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+2BF_radical_3(8)<=>OH(18)+C8H10O(38) 5.500340e+24 -3.930 1.954 + +! Reaction index: Chemkin #1847; RMG #62797 +! Library reaction: restart_edge +! Flux pairs: 2BF_radical_2(6), C8H10O(38); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+2BF_radical_2(6)<=>OH(18)+C8H10O(38) 5.500340e+24 -3.930 0.465 + +! Reaction index: Chemkin #1848; RMG #62815 +! Library reaction: restart_edge +! Flux pairs: C6H7O(36), C6H6O(65); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+C6H7O(36)<=>OH(18)+C6H6O(65) 5.500340e+24 -3.930 0.435 + +! Reaction index: Chemkin #1849; RMG #62817 +! Library reaction: restart_edge +! Flux pairs: C6H7O(39), C6H6O(65); O(152), OH(18); +! Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C +! Multiplied by reaction path degeneracy 3.0 +O(152)+C6H7O(39)<=>OH(18)+C6H6O(65) 2.169000e+13 0.000 4.839 + +! Reaction index: Chemkin #1850; RMG #62837 +! Template reaction: H_Abstraction +! Flux pairs: C4H4O2(128), C4H3O2(97); O(152), OH(18); +! From training reaction 691 used for O/H/OneDeC;O_atom_triplet +! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] +! Euclidian distance = 0 +! family: H_Abstraction +O(152)+C4H4O2(128)<=>OH(18)+C4H3O2(97) 1.700000e+08 1.500 4.130 + +! Reaction index: Chemkin #1851; RMG #62856 +! Library reaction: restart_edge +! Flux pairs: C8H13O2(103), C8H12O2(104); O(152), OH(18); +! Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C +O(152)+C8H13O2(103)<=>OH(18)+C8H12O2(104) 9.040000e+13 0.000 0.566 + +! Reaction index: Chemkin #1852; RMG #93243 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(55), C8H12O2(56); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R +O(152)+C8H13O2(55)<=>OH(18)+C8H12O2(56) 9.445080e+09 0.509 0.000 + +! Reaction index: Chemkin #1853; RMG #93253 +! Template reaction: Disproportionation +! Flux pairs: C8H13O2(55), C8H12O2(60); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+C8H13O2(55)<=>OH(18)+C8H12O2(60) 5.500340e+24 -3.930 1.284 + +! Reaction index: Chemkin #1854; RMG #93277 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_1(4), C8H10O(106); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+2BF_radical_1(4)<=>OH(18)+C8H10O(106) 5.500340e+24 -3.930 0.744 + +! Reaction index: Chemkin #1855; RMG #93278 +! Template reaction: Disproportionation +! Flux pairs: 2BF_radical_2(6), C8H10O(106); O(152), OH(18); +! Estimated from node Root_Ext-1R!H-R_4R->O +! Multiplied by reaction path degeneracy 2.0 +O(152)+2BF_radical_2(6)<=>OH(18)+C8H10O(106) 5.500340e+24 -3.930 0.643 + +! Reaction index: Chemkin #1856; RMG #93297 +! Template reaction: Disproportionation +! Flux pairs: O(152), OH(18); C8H11O(1536), C8H10O(17477); +! Estimated from node Root_Ext-1R!H-R_4R->O +O(152)+C8H11O(1536)<=>OH(18)+C8H10O(17477) 2.750170e+24 -3.930 0.000 + +! Reaction index: Chemkin #1857; RMG #108411 +! PDep reaction: PDepNetwork #428 +! Flux pairs: C6H8(5358), C6H8O(88); O2(16), O(152); +O2(16)+C6H8(5358)(+M)<=>O(152)+C6H8O(88)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.031e+01 -1.281e-06 -8.937e-07 -5.045e-07 / + CHEB/ 2.047e+01 5.532e-07 3.860e-07 2.179e-07 / + CHEB/ 2.341e-01 -1.927e-07 -1.345e-07 -7.591e-08 / + CHEB/ 6.981e-02 -5.002e-08 -3.490e-08 -1.971e-08 / + CHEB/ 2.382e-02 -2.574e-08 -1.796e-08 -1.014e-08 / + CHEB/ 8.504e-03 -1.155e-08 -8.062e-09 -4.552e-09 / + +! Reaction index: Chemkin #1858; RMG #108616 +! PDep reaction: PDepNetwork #428 +! Flux pairs: C6H8(5358), C6H8O(86); O2(16), O(152); +O2(16)+C6H8(5358)(+M)<=>O(152)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.207e+00 -3.979e-05 -2.777e-05 -1.567e-05 / + CHEB/ 1.652e+01 -4.430e-06 -3.091e-06 -1.745e-06 / + CHEB/ 1.404e+00 -3.235e-07 -2.257e-07 -1.274e-07 / + CHEB/ 1.847e-01 9.530e-06 6.649e-06 3.753e-06 / + CHEB/ -5.660e-02 1.130e-05 7.886e-06 4.452e-06 / + CHEB/ 8.899e-03 1.421e-06 9.914e-07 5.596e-07 / + +! Reaction index: Chemkin #1859; RMG #108663 +! PDep reaction: PDepNetwork #430 +! Flux pairs: C6H8O2(6303), O(152); C6H8O2(6303), C6H8O(86); +C6H8O2(6303)(+M)<=>O(152)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.011e+01 2.000e+00 -2.993e-06 -1.690e-06 / + CHEB/ 1.886e+01 2.868e-06 2.001e-06 1.130e-06 / + CHEB/ 4.661e-01 -8.331e-08 -5.813e-08 -3.282e-08 / + CHEB/ 1.025e-01 7.077e-09 4.938e-09 2.788e-09 / + CHEB/ 2.182e-02 8.663e-09 6.045e-09 3.413e-09 / + CHEB/ 5.257e-03 1.803e-09 1.258e-09 7.102e-10 / + +! Reaction index: Chemkin #1860; RMG #108729 +! PDep reaction: PDepNetwork #431 +! Flux pairs: C6H8O2(19063), O(152); C6H8O2(19063), C6H8O(86); +C6H8O2(19063)(+M)<=>O(152)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.491e+01 2.000e+00 -1.276e-05 -7.204e-06 / + CHEB/ 2.412e+01 9.880e-06 6.894e-06 3.892e-06 / + CHEB/ 5.727e-02 7.147e-07 4.988e-07 2.816e-07 / + CHEB/ -7.262e-02 2.579e-06 1.800e-06 1.016e-06 / + CHEB/ -4.362e-02 2.085e-06 1.454e-06 8.211e-07 / + CHEB/ 2.664e-02 -9.208e-07 -6.425e-07 -3.627e-07 / + +! Reaction index: Chemkin #1861; RMG #109320 +! PDep reaction: PDepNetwork #432 +! Flux pairs: C6H8O2(19183), O(152); C6H8O2(19183), C6H8O(86); +C6H8O2(19183)(+M)<=>O(152)+C6H8O(86)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.484e+01 2.000e+00 -3.978e-06 -2.246e-06 / + CHEB/ 2.399e+01 1.505e-06 1.050e-06 5.928e-07 / + CHEB/ 2.549e-02 -2.843e-08 -1.984e-08 -1.120e-08 / + CHEB/ -5.055e-02 7.417e-07 5.176e-07 2.922e-07 / + CHEB/ -3.147e-02 3.103e-07 2.165e-07 1.222e-07 / + CHEB/ 9.498e-03 -2.438e-07 -1.701e-07 -9.603e-08 / + +! Reaction index: Chemkin #1862; RMG #126994 +! Template reaction: Disproportionation +! Flux pairs: C8H11O2(19636), C8H10O2(20303); O(152), OH(18); +! Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C +O(152)+C8H11O2(19636)<=>OH(18)+C8H10O2(20303) 9.040000e+13 0.000 0.450 + +! Reaction index: Chemkin #1863; RMG #140781 +! PDep reaction: PDepNetwork #713 +! Flux pairs: C8H11O2(2768), O(152); C8H11O2(2768), C8H11O(14); +C8H11O2(2768)(+M)<=>O(152)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.500e+01 1.979e+00 -1.337e-02 -6.361e-03 / + CHEB/ 5.168e+01 -3.695e-02 -2.352e-02 -1.109e-02 / + CHEB/ -3.918e-02 -2.479e-02 -1.552e-02 -7.061e-03 / + CHEB/ -1.597e-01 -1.091e-02 -6.482e-03 -2.602e-03 / + CHEB/ -1.337e-01 -2.709e-04 3.116e-04 6.162e-04 / + CHEB/ -1.103e-01 5.154e-03 3.620e-03 2.025e-03 / + +! Reaction index: Chemkin #1864; RMG #179122 +! Template reaction: H_Abstraction +! Flux pairs: O(152), OH(18); 2BF(1), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(152)+2BF(1)<=>OH(18)+2BF_radical_2(6) 1.109346e+03 3.190 14.117 + +! Reaction index: Chemkin #1865; RMG #179123 +! Template reaction: H_Abstraction +! Flux pairs: O(152), OH(18); 2BF(1), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(152)+2BF(1)<=>OH(18)+2BF_radical_1(4) 1.109346e+03 3.190 14.117 + +! Reaction index: Chemkin #1866; RMG #179124 +! Template reaction: H_Abstraction +! Flux pairs: O(152), OH(18); 2BF(1), 2BF_radical_3(8); +! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(152)+2BF(1)<=>OH(18)+2BF_radical_3(8) 2.772402e+00 3.692 3.420 + +! Reaction index: Chemkin #1867; RMG #179125 +! Template reaction: H_Abstraction +! Flux pairs: O(152), OH(18); 2BF(1), 2BF_radical_0(2); +! Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +O(152)+2BF(1)<=>OH(18)+2BF_radical_0(2) 9.700000e+02 3.230 4.660 + +! Reaction index: Chemkin #1868; RMG #179126 +! Template reaction: H_Abstraction +! Flux pairs: OH(18), O(152); C8H11O(10), 2BF(1); +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +OH(18)+C8H11O(10)<=>O(152)+2BF(1) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #1869; RMG #179127 +! Template reaction: H_Abstraction +! Flux pairs: OH(18), O(152); C8H11O(12), 2BF(1); +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +OH(18)+C8H11O(12)<=>O(152)+2BF(1) 2.547266e-02 4.126 10.322 + +! Reaction index: Chemkin #1870; RMG #179128 +! Template reaction: H_Abstraction +! Flux pairs: OH(18), O(152); C8H11O(14), 2BF(1); +! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +OH(18)+C8H11O(14)<=>O(152)+2BF(1) 5.827083e-02 4.049 4.397 + +! Reaction index: Chemkin #1871; RMG #179289 +! PDep reaction: PDepNetwork #1095 +! Flux pairs: 2BF(1), C8H12O(23); O(152), O(152); +O(152)+2BF(1)(+M)<=>O(152)+C8H12O(23)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.616e+01 -8.521e-06 -5.945e-06 -3.356e-06 / + CHEB/ 2.653e+01 5.701e-06 3.978e-06 2.246e-06 / + CHEB/ 5.852e-01 -1.563e-07 -1.091e-07 -6.158e-08 / + CHEB/ 1.005e-01 1.817e-08 1.268e-08 7.157e-09 / + CHEB/ 5.292e-03 1.759e-08 1.227e-08 6.929e-09 / + CHEB/ -2.541e-03 3.414e-09 2.382e-09 1.345e-09 / + +! Reaction index: Chemkin #1872; RMG #49196 +! Library reaction: restart_edge +! Flux pairs: C8H10O(110), C8H10O(12326); +C8H10O(110)(+M)=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.199e+01 1.968e-01 -7.132e-02 8.522e-03 / + CHEB/ 2.628e+01 3.521e-01 -1.237e-01 1.225e-02 / + CHEB/ -4.397e-02 2.631e-01 -8.280e-02 1.712e-03 / + CHEB/ -1.074e-01 1.649e-01 -4.009e-02 -7.030e-03 / + CHEB/ -7.286e-02 8.666e-02 -1.002e-02 -1.022e-02 / + CHEB/ -4.015e-02 3.755e-02 4.774e-03 -8.998e-03 / + +! Reaction index: Chemkin #1873; RMG #106221 +! PDep reaction: PDepNetwork #62 +! Flux pairs: C8H10O(17477), C8H10O(12326); +C8H10O(17477)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.359e+01 1.987e-01 -6.756e-01 -7.065e-02 / + CHEB/ 1.732e+01 1.383e+00 2.129e-01 -6.729e-02 / + CHEB/ -9.300e-02 6.414e-02 3.627e-02 3.775e-02 / + CHEB/ -9.926e-02 2.300e-02 -2.103e-02 2.309e-02 / + CHEB/ -2.307e-02 1.121e-01 8.429e-05 3.956e-03 / + CHEB/ -2.541e-02 8.626e-02 1.092e-02 1.253e-03 / + +! Reaction index: Chemkin #1874; RMG #106367 +! PDep reaction: PDepNetwork #165 +! Flux pairs: C8H10O(17552), C8H10O(12326); +C8H10O(17552)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.078e+01 1.759e+00 -5.150e-01 -9.913e-02 / + CHEB/ 1.323e+01 9.541e-01 3.502e-01 -6.263e-02 / + CHEB/ -9.249e-01 3.878e-02 3.461e-02 6.050e-02 / + CHEB/ -6.215e-01 8.965e-02 -3.961e-02 2.494e-02 / + CHEB/ -2.666e-01 1.279e-01 4.289e-03 -7.160e-03 / + CHEB/ -6.250e-02 6.743e-02 1.949e-02 -5.408e-03 / + +! Reaction index: Chemkin #1875; RMG #106398 +! PDep reaction: PDepNetwork #166 +! Flux pairs: C8H10O(17651), C8H10O(12326); +C8H10O(17651)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.612e+00 1.962e+00 -4.824e-01 -1.023e-01 / + CHEB/ 5.402e+00 1.119e+00 3.617e-01 -4.780e-02 / + CHEB/ -8.891e-01 9.328e-02 -6.766e-03 6.535e-02 / + CHEB/ -5.324e-01 1.232e-01 -6.820e-02 1.571e-02 / + CHEB/ -1.272e-01 1.375e-01 -1.087e-03 -1.253e-02 / + CHEB/ 1.517e-02 6.122e-02 1.944e-02 -3.424e-03 / + +! Reaction index: Chemkin #1876; RMG #106429 +! PDep reaction: PDepNetwork #167 +! Flux pairs: C8H10O(17671), C8H10O(12326); +C8H10O(17671)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.174e+01 8.975e-01 -7.475e-01 -8.834e-02 / + CHEB/ 1.388e+01 1.534e+00 4.185e-01 -1.101e-01 / + CHEB/ -9.101e-01 2.942e-02 7.606e-02 6.968e-02 / + CHEB/ -5.151e-01 5.054e-02 -4.303e-02 3.110e-02 / + CHEB/ -1.886e-01 1.542e-01 3.590e-03 -1.173e-02 / + CHEB/ -5.967e-02 9.895e-02 2.751e-02 -8.388e-03 / + +! Reaction index: Chemkin #1877; RMG #106460 +! PDep reaction: PDepNetwork #168 +! Flux pairs: C8H10O(17754), C8H10O(12326); +C8H10O(17754)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -9.383e+00 4.947e-01 -9.571e-01 -1.395e-01 / + CHEB/ 1.134e+01 1.871e+00 5.279e-01 -1.088e-01 / + CHEB/ -9.227e-01 -8.915e-03 5.936e-02 8.325e-02 / + CHEB/ -6.156e-01 8.518e-02 -4.680e-02 2.607e-02 / + CHEB/ -2.050e-01 2.045e-01 1.955e-02 -1.274e-02 / + CHEB/ -2.645e-02 1.126e-01 3.464e-02 -5.878e-03 / + +! Reaction index: Chemkin #1878; RMG #106491 +! PDep reaction: PDepNetwork #173 +! Flux pairs: C8H10O(17723), C8H10O(12326); +C8H10O(17723)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.795e+00 1.189e+00 -7.035e-01 -9.799e-02 / + CHEB/ 5.367e+00 1.715e+00 4.450e-01 -9.085e-02 / + CHEB/ -8.924e-01 7.183e-02 3.029e-02 7.834e-02 / + CHEB/ -5.563e-01 9.459e-02 -7.352e-02 1.995e-02 / + CHEB/ -1.050e-01 1.679e-01 1.540e-03 -1.744e-02 / + CHEB/ 2.862e-02 8.585e-02 2.907e-02 -4.632e-03 / + +! Reaction index: Chemkin #1879; RMG #106522 +! PDep reaction: PDepNetwork #310 +! Flux pairs: C8H10O(5303), C8H10O(12326); +C8H10O(5303)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -8.587e+00 2.321e+00 -5.077e-01 -6.103e-03 / + CHEB/ 1.266e+01 1.041e+00 1.613e-01 -8.320e-02 / + CHEB/ -8.019e-01 4.745e-02 9.474e-02 3.312e-02 / + CHEB/ -4.470e-01 -1.841e-02 7.543e-03 1.797e-02 / + CHEB/ -2.253e-01 6.449e-02 3.647e-03 -7.795e-03 / + CHEB/ -1.022e-01 6.021e-02 1.249e-02 -8.199e-03 / + +! Reaction index: Chemkin #1880; RMG #107015 +! PDep reaction: PDepNetwork #322 +! Flux pairs: C8H10O(18188), C8H10O(12326); +C8H10O(18188)(+M)<=>C8H10O(12326)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -7.386e+00 3.069e+00 -2.563e-01 2.221e-05 / + CHEB/ 1.324e+01 5.901e-01 4.137e-02 -6.419e-02 / + CHEB/ -1.070e-01 7.515e-02 5.436e-02 -6.789e-04 / + CHEB/ 5.429e-04 2.610e-03 1.371e-02 9.813e-03 / + CHEB/ -2.674e-02 2.229e-02 4.608e-03 2.210e-03 / + CHEB/ -3.960e-02 1.856e-02 7.637e-03 4.732e-04 / + +! Reaction index: Chemkin #1881; RMG #172938 +! PDep reaction: PDepNetwork #1018 +! Flux pairs: O2(16), C7H13O3(27431); C7H13O(11849), C7H13O3(27431); +O2(16)+C7H13O(11849)(+M)<=>C7H13O3(27431)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.200e+01 8.941e-01 -1.261e-01 -3.961e-03 / + CHEB/ -1.270e+00 9.369e-01 -1.563e-02 -3.118e-02 / + CHEB/ -3.956e-01 1.560e-01 7.087e-02 -1.322e-03 / + CHEB/ -1.125e-01 -1.507e-02 3.024e-02 9.762e-03 / + CHEB/ -6.069e-02 -2.565e-03 9.423e-03 4.605e-03 / + CHEB/ -2.734e-02 -5.622e-03 3.702e-03 2.766e-03 / + +! Reaction index: Chemkin #1882; RMG #180786 +! PDep reaction: PDepNetwork #1028 +! Flux pairs: hydroperoxyl(17), C7H13O3(27431); C7H12O(8465), C7H13O3(27431); +hydroperoxyl(17)+C7H12O(8465)(+M)<=>C7H13O3(27431)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.911e-01 1.528e+00 -2.018e-01 -3.608e-02 / + CHEB/ 5.125e+00 4.017e-01 1.368e-01 -2.583e-03 / + CHEB/ 2.007e-01 -7.305e-03 2.005e-02 1.778e-02 / + CHEB/ -2.027e-02 2.890e-02 1.009e-02 1.929e-03 / + CHEB/ -7.780e-02 2.645e-02 1.270e-02 2.891e-03 / + CHEB/ -3.016e-02 -1.711e-03 2.315e-03 2.695e-03 / + +! Reaction index: Chemkin #1883; RMG #183835 +! PDep reaction: PDepNetwork #1143 +! Flux pairs: C6H8O(6566), C6H8O(6566); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(6566)(+M)<=>C2H2O(2806)+C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.388e+01 -5.171e-01 -2.146e-01 -2.926e-02 / + CHEB/ 1.910e+01 5.073e-01 1.790e-01 -1.454e-03 / + CHEB/ 1.128e-01 6.343e-02 5.385e-02 2.625e-02 / + CHEB/ -1.653e-02 -3.637e-02 -6.652e-03 8.484e-03 / + CHEB/ 1.872e-03 -2.449e-02 -1.333e-02 -2.986e-03 / + CHEB/ 7.592e-03 -5.396e-03 -5.462e-03 -3.592e-03 / +DUPLICATE + +! Reaction index: Chemkin #1884; RMG #183910 +! PDep reaction: PDepNetwork #1142 +! Flux pairs: C6H8O(6566), C6H8O(6566); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(6566)(+M)<=>C2H2O(2806)+C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.384e+01 -5.293e-01 -2.175e-01 -2.859e-02 / + CHEB/ 1.914e+01 5.143e-01 1.771e-01 -4.569e-03 / + CHEB/ 1.374e-01 6.321e-02 5.506e-02 2.671e-02 / + CHEB/ -9.048e-03 -3.392e-02 -5.209e-03 9.119e-03 / + CHEB/ 1.048e-03 -2.319e-02 -1.249e-02 -2.521e-03 / + CHEB/ 5.296e-03 -5.258e-03 -5.330e-03 -3.451e-03 / +DUPLICATE + +! Reaction index: Chemkin #1885; RMG #183984 +! PDep reaction: PDepNetwork #1141 +! Flux pairs: C6H8O(6566), C6H8O(6566); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(6566)(+M)<=>C2H2O(2806)+C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.912e+01 -7.039e-05 -4.911e-05 -2.772e-05 / + CHEB/ 2.306e+01 8.179e-05 5.706e-05 3.221e-05 / + CHEB/ 1.437e-01 -1.337e-05 -9.327e-06 -5.264e-06 / + CHEB/ 4.551e-02 -2.121e-07 -1.484e-07 -8.417e-08 / + CHEB/ 1.310e-02 -6.273e-07 -4.376e-07 -2.470e-07 / + CHEB/ 3.281e-03 5.915e-09 4.106e-09 2.295e-09 / +DUPLICATE + +! Reaction index: Chemkin #1886; RMG #184051 +! PDep reaction: PDepNetwork #1140 +! Flux pairs: C6H8O(6566), C6H8O(6566); CH2CO(61), C2H2O(2806); +CH2CO(61)+C6H8O(6566)(+M)<=>C2H2O(2806)+C6H8O(6566)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.293e+01 -9.313e-06 -6.498e-06 -3.668e-06 / + CHEB/ 2.265e+01 6.276e-06 4.379e-06 2.472e-06 / + CHEB/ 1.992e-01 -1.789e-07 -1.248e-07 -7.045e-08 / + CHEB/ 3.153e-02 1.493e-08 1.042e-08 5.881e-09 / + CHEB/ 2.281e-03 1.958e-08 1.367e-08 7.715e-09 / + CHEB/ -2.720e-04 4.229e-09 2.951e-09 1.666e-09 / +DUPLICATE + +END + diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated.yaml b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated.yaml new file mode 100755 index 0000000..c069f31 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,5576 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Sun, 30 Jun 2024 13:15:39 +0300 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [N2, Ne, 2BF(1), 2BF_radical_0(2), 2BF_peroxyl_0(3), 2BF_radical_1(4), + 2BF_peroxyl_1(5), 2BF_radical_2(6), 2BF_peroxyl_2(7), 2BF_radical_3(8), + 2BF_peroxyl_3(9), C8H11O(10), C8H11O3(11), C8H11O(12), C8H11O3(13), + C8H11O(14), C8H11O3(15), O2(16), hydroperoxyl(17), OH(18), H(19), + PB8(20), PB9(21), PB10(22), C8H12O(23), NC3H7(24), C5H5O(25), C8H12O(26), + NC3H7O2(27), C5H5O3(28), R1_44(29), C2H4(30), C5H5O3(31), C3H6OOH1-3(32), + C3H6(33), C8H12O(34), C2H5(35), C6H7O(36), C6H7O(37), C8H10O(38), C6H7O(39), + C7H9O(40), CH3O2(41), C5H5O3(42), IC3H7(43), PC4H9(44), P3-2(45), C5H5O(46), + C8H12O(47), C5H5O(48), IC3H7O2(49), C8H11O(50), C8H11O(51), C6H7O3(52), + C8H13O(53), H2O2(54), C8H13O2(55), C8H12O2(56), CdCCdCCJdO(57), CHCHO(58), + C#CCCCC(59), C8H12O2(60), CH2CO(61), C8H12O2(62), H2(63), C7H8O(64), + C6H6O(65), C6H6O(66), C7H8O(67), C7H8O(68), C7H8O(69), C8H12O2(70), + CO(71), C4H5-N(72), C4H5(73), c-C4H5(74), C8H12O2(75), C4H5O2(76), C2H5O2(77), + '[CH]1C2CC12(78)', C8H12O2(79), C2H2O(80), C7H8O(81), C5H5O3(82), P1_44(83), + C8H12O2(84), C8H12O2(85), C6H8O(86), C5H5O5(87), C6H8O(88), C6H8O(89), + C6H8O(90), C5H4O4(91), C5H3O3(92), C6H8O(93), C5H3O5(94), C6H8O(95), + C5H3O3(96), C4H3O2(97), C4H3O4(98), C8H12O2(99), C8H12O2(100), C4H3O4(101), + C8H12O2(102), C8H13O2(103), C8H12O2(104), C7H8O(105), C8H10O(106), C8H10O(107), + CHO(108), CH2CHCHO(109), C8H10O(110), C8H10O(111), C5H5O3(112), C6H8O(113), + C8H12O2(114), CH2O(115), C8H13O2(116), C6H8(117), cC6H8-13(118), C8H10O(119), + C6H8(120), C8H10O(121), C6H8(122), C7H8O(123), C7H8O(124), C6H6O(125), + C4H3O2(126), C5H5O3(127), C4H4O2(128), C6H6O(129), C7H8O(130), C6H6O(131), + C7H8O3(132), C6H6O(133), C7H8O3(134), CO2(135), C6H8O(136), C6H8O(137), + C6H8O(138), C6H8O(139), C6H8O(140), C6H10(141), C6H8O(142), C8H10O(143), + C6H8O(144), C8H10O(145), C8H10O(146), H2O(147), C4H3O2(148), C2H4O1-2(149), + O(152), CH2CHO(193), O2CH2CHO(248), C3H3(258), CH3CHCHCHO(393), CdCCdCCJ(485), + C5H7(508), C8H11O(1536), C8H10O(1960), C6H7O3(2186), C6H7O3(2187), C6H7O3(2188), + C8H11O2(2768), C2H2O(2806), C8H12O2(4987), C8H10O(5062), C8H10O(5064), + C8H10O(5303), C6H8(5358), C6H8O2(6303), C6H8O(6566), C7H12O(8465), C4H3O2(8497), + C6H8O(9892), C8H13O2(11842), C7H13O(11849), C8H10O(12326), C6H8O(12677), + C6H8O(12678), C6H8O(12833), C8H10O(17477), C8H10O(17552), C8H10O(17651), + C8H10O(17671), C8H10O(17723), C8H10O(17754), C4H3O4(17879), C4H3O4(17912), + C8H10O(18188), C3H3O2(18249), C3H3O2(18262), C6H8O(18483), C6H8O(18509), + C6H8O2(19063), C6H8O2(19183), C8H11O2(19522), C8H11O2(19636), C2H2O3(19920), + C2H2O3(20260), C8H10O2(20303), C8H10O(20567), C6H6O2(21154), C6H6O2(21193), + C6H6O2(21254), C6H6O2(21490), C6H6O2(21493), C8H10O2(23484), C8H10O2(23567), + C8H10O2(23624), C8H10O2(23786), C8H9O2(23810), C8H9O2(24354), C6H8O(24606), + C8H8O2(24655), C8H8O2(25035), C8H8O2(25070), C7H13O3(27431)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, + 2.96747] + - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, + 5.87189] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 322.846 + diameter: 3.461 + dipole: 1.781 + rotational-relaxation: 1.0 + note: OneDMinN2 + note: N2 +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: Ne +- name: 2BF(1) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 394.54, 3000.0] + data: + - [3.27968, 0.0778335, -2.10571e-04, 5.86559e-07, -5.54501e-10, -2.05615e+04, + 14.3607] + - [-1.77769, 0.0823342, -4.98564e-05, 1.45185e-08, -1.63212e-12, -1.97983e+04, + 38.6695] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF(1) +- name: 2BF_radical_0(2) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 381.05, 3000.0] + data: + - [3.27556, 0.0796449, -2.44065e-04, 7.00254e-07, -6.78083e-10, 4332.22, + 15.023] + - [-1.57283, 0.0803934, -4.96036e-05, 1.46507e-08, -1.66448e-12, 5065.77, + 38.5129] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_0(2) +- name: 2BF_peroxyl_0(3) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 377.58, 3000.0] + data: + - [2.6501, 0.149705, -6.65416e-04, 1.73271e-06, -1.56018e-09, -1.41115e+04, + 17.5631] + - [0.0446138, 0.0865149, -5.37043e-05, 1.58421e-08, -1.79207e-12, -1.32676e+04, + 36.1658] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 565.519 + diameter: 7.733 + note: Epsilon & sigma estimated with Tc=734.44 K, Pc=23.07 bar (from + Joback method) + note: 2BF_peroxyl_0(3) +- name: 2BF_radical_1(4) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1168.56, 3000.0] + data: + - [3.96059, 0.0453369, 2.23246e-05, -4.41223e-08, 1.51265e-11, 2865.55, + 13.98] + - [12.6148, 0.0479503, -2.24101e-05, 5.00658e-09, -4.34672e-13, -1358.06, + -38.5373] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_1(4) +- name: 2BF_peroxyl_1(5) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1510.64, 3000.0] + data: + - [3.54086, 0.0801163, -4.71942e-05, 1.1668e-08, -7.1851e-13, -1.69306e+04, + 16.0338] + - [28.1431, 0.029054, -1.0474e-05, 1.63348e-09, -7.9062e-14, -2.59704e+04, + -118.125] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 568.079 + diameter: 7.765 + note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from + Joback method) + note: 2BF_peroxyl_1(5) +- name: 2BF_radical_2(6) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1226.17, 3000.0] + data: + - [3.86799, 0.050677, 6.15397e-06, -2.84813e-08, 1.01215e-11, 3469.98, + 13.7078] + - [14.6491, 0.0435912, -1.95339e-05, 4.16444e-09, -3.42988e-13, -1285.16, + -49.1123] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_2(6) +- name: 2BF_peroxyl_2(7) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 389.32, 3000.0] + data: + - [3.09608, 0.0920506, -1.61511e-04, 3.37721e-07, -2.96316e-10, -1.64643e+04, + 16.8378] + - [1.76811, 0.0849098, -5.3919e-05, 1.6357e-08, -1.90172e-12, -1.62034e+04, + 24.0148] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 568.079 + diameter: 7.765 + note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from + Joback method) + note: 2BF_peroxyl_2(7) +- name: 2BF_radical_3(8) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 881.82, 3000.0] + data: + - [3.70947, 0.0394271, 5.66509e-05, -9.70712e-08, 3.95516e-11, -4361.54, + 15.2644] + - [3.90035, 0.0666233, -3.7345e-05, 1.00786e-08, -1.05687e-12, -5486.27, + 8.18113] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_3(8) +- name: 2BF_peroxyl_3(9) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 386.56, 3000.0] + data: + - [3.10992, 0.091946, -1.82184e-04, 4.20009e-07, -3.81631e-10, -1.51936e+04, + 15.5918] + - [0.98, 0.0865417, -5.47219e-05, 1.65303e-08, -1.91478e-12, -1.48238e+04, + 26.4952] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 568.079 + diameter: 7.765 + note: Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from + Joback method) + note: 2BF_peroxyl_3(9) +- name: C8H11O(10) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 390.59, 3000.0] + data: + - [3.24541, 0.0817742, -2.46164e-04, 6.67511e-07, -6.21293e-10, 1.38173e+04, + 15.111] + - [-1.0797, 0.0780647, -4.75742e-05, 1.39142e-08, -1.56892e-12, 1.45213e+04, + 36.5986] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_4(10) +- name: C8H11O3(11) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 393.24, 3000.0] + data: + - [2.91218, 0.113589, -3.25355e-04, 7.4825e-07, -6.38926e-10, -1.2755e+04, + 16.8069] + - [1.76073, 0.08363, -5.21181e-05, 1.55376e-08, -1.77993e-12, -1.23422e+04, + 25.384] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 570.133 + diameter: 7.717 + note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from + Joback method) + note: 2BF_peroxyl_4(11) +- name: C8H11O(12) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 393.64, 3000.0] + data: + - [3.25593, 0.0798923, -2.24018e-04, 5.97901e-07, -5.53339e-10, 1.37433e+04, + 15.037] + - [-0.86343, 0.0776301, -4.72707e-05, 1.38256e-08, -1.55956e-12, 1.44095e+04, + 35.4119] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_5(12) +- name: C8H11O3(13) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 384.69, 3000.0] + data: + - [2.93521, 0.1124, -3.30529e-04, 7.92494e-07, -6.99163e-10, -1.24528e+04, + 16.53] + - [1.32006, 0.0852985, -5.36961e-05, 1.61254e-08, -1.85712e-12, -1.20037e+04, + 27.0007] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 570.133 + diameter: 7.717 + note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from + Joback method) + note: 2BF_peroxyl_5(13) +- name: C8H11O(14) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 397.12, 3000.0] + data: + - [3.25741, 0.0788689, -2.05119e-04, 5.33753e-07, -4.89131e-10, 1.36441e+04, + 14.9515] + - [-0.55467, 0.0771312, -4.69573e-05, 1.37409e-08, -1.55123e-12, 1.42634e+04, + 33.8066] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: 2BF_radical_6(14) +- name: C8H11O3(15) + composition: {C: 8, H: 11, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 393.93, 3000.0] + data: + - [2.89304, 0.114317, -3.06103e-04, 6.70796e-07, -5.60334e-10, -1.28397e+04, + 16.5658] + - [2.59759, 0.0824234, -5.17904e-05, 1.55521e-08, -1.79237e-12, -1.25456e+04, + 21.1523] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 570.133 + diameter: 7.717 + note: Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from + Joback method) + note: 2BF_peroxyl_6(15) +- name: O2(16) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1074.55, 5000.0] + data: + - [3.53732242, -1.21571644e-03, 5.31620241e-06, -4.89446418e-09, 1.45846252e-12, + -1038.58849, 4.68368184] + - [3.15382083, 1.67804368e-03, -7.69974219e-07, 1.51275458e-10, -1.08782411e-14, + -1040.81729, 6.16755821] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 106.7 + diameter: 3.467 + note: PrimaryTransportLibrary + note: O2(16) +- name: hydroperoxyl(17) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.9, 5000.0] + data: + - [4.02957148, -2.63999447e-03, 1.52235621e-05, -1.71678812e-08, 6.26772304e-12, + 322.676787, 4.84423889] + - [4.15129844, 1.91151964e-03, -4.1130909e-07, 6.35040525e-11, -4.86454821e-15, + 83.4346007, 3.0935982] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: NOx2018 + note: hydroperoxyl(17) +- name: OH(18) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1145.76, 5000.0] + data: + - [3.51456839, 2.92734266e-05, -5.32150589e-07, 1.0194752e-09, -3.85939401e-13, + 3414.25418, 2.10434756] + - [3.07193724, 6.04019842e-04, -1.39805946e-08, -2.13440809e-11, 2.48061363e-15, + 3579.38792, 4.5780147] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: OH(18) +- name: H(19) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.54742178e+04, -0.444972899] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.37230923e+04, -11.8931307] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: NOx2018 + note: H(19) +- name: PB8(20) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1165.1, 3000.0] + data: + - [3.4616, 0.0630024, -1.00978e-05, -1.82735e-08, 7.88527e-12, -1.06424e+04, + 13.6226] + - [11.035, 0.0569675, -2.80338e-05, 6.69814e-09, -6.29114e-13, -1.37623e+04, + -29.8877] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 476.75 + diameter: 7.0 + note: Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from + Joback method) + note: PB8(20) +- name: PB9(21) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 392.99, 3000.0] + data: + - [3.2721, 0.0787246, -1.99847e-04, 5.72889e-07, -5.52862e-10, -4950.42, + 14.423] + - [-2.3408, 0.0881236, -5.35371e-05, 1.56348e-08, -1.76181e-12, -4140.67, + 40.9491] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 476.75 + diameter: 7.0 + note: Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from + Joback method) + note: PB9(21) +- name: PB10(22) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 412.62, 3000.0] + data: + - [3.23659, 0.0789494, -1.58228e-04, 3.94022e-07, -3.56074e-10, -5382.14, + 15.0159] + - [-0.938979, 0.0844107, -5.07816e-05, 1.47424e-08, -1.65546e-12, -4739.46, + 35.0764] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 485.602 + diameter: 7.087 + note: Epsilon & sigma estimated with Tc=630.65 K, Pc=25.74 bar (from + Joback method) + note: PB10(22) +- name: C8H12O(23) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 990.99, 5000.0] + data: + - [-0.784598494, 0.0899723716, -4.86862666e-05, -6.58423604e-09, 1.05030113e-11, + 1.92130216e+04, 36.1181216] + - [21.555854, 0.0327090561, -1.1825749e-05, 2.13096173e-09, -1.49865676e-13, + 1.31691636e+04, -79.6130474] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 506.119 + diameter: 7.114 + note: Epsilon & sigma estimated with Tc=657.30 K, Pc=26.52 bar (from + Joback method) + note: CCCC[C]=CC=C[O](23) +- name: NC3H7(24) + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [100.0, 984.47, 5000.0] + data: + - [3.02813337, 0.0147025993, 2.40500275e-05, -3.66725789e-08, 1.38605931e-11, + 1.05120556e+04, 12.4699506] + - [6.1655172, 0.0184493164, -6.79021113e-06, 1.23047232e-09, -8.63849946e-14, + 9095.02531, -6.67653316] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: NC3H7(24) +- name: C5H5O(25) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 563.02, 3000.0] + data: + - [4.1537, -0.0147656, 2.19245e-04, -3.93122e-07, 2.25597e-10, 6062.27, + 10.4373] + - [0.720469, 0.043979, -2.87874e-05, 8.94419e-09, -1.05631e-12, 5904.39, + 20.1931] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 437.704 + diameter: 5.935 + note: Epsilon & sigma estimated with Tc=568.45 K, Pc=39.51 bar (from + Joback method) + note: '[CH2]C1=CC=CO1(25)' +- name: C8H12O(26) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 401.31, 3000.0] + data: + - [3.25224, 0.0794415, -1.94696e-04, 5.2014e-07, -4.82219e-10, 1636.37, + 14.6291] + - [-1.47343, 0.0837098, -5.05432e-05, 1.46935e-08, -1.65032e-12, 2360.58, + 37.4104] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 485.116 + diameter: 6.774 + note: Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from + Joback method) + note: CCCCC1=CC1C=O(26) +- name: NC3H7O2(27) + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 401.32, 3000.0] + data: + - [3.47381, 0.0578817, -2.38343e-04, 6.11233e-07, -5.31602e-10, -8196.22, + 11.9037] + - [1.247, 0.0402143, -2.33129e-05, 6.51511e-09, -7.05963e-13, -7696.49, + 24.6131] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 420.255 + diameter: 6.025 + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from + Joback method) + note: NC3H7O2(27) +- name: C5H5O3(28) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 974.5, 3000.0] + data: + - [3.95233, 0.0266522, 3.22401e-05, -5.5974e-08, 2.16969e-11, -3237.89, + 13.7542] + - [7.38045, 0.0366825, -2.0297e-05, 5.34622e-09, -5.44941e-13, -5050.44, + -8.56773] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 517.905 + diameter: 6.8 + note: Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from + Joback method) + note: '[O]OCC1=CC=CO1(28)' +- name: R1_44(29) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 697.62, 5000.0] + data: + - [3.96043195, 5.92928228e-04, 8.78579669e-06, -9.88036521e-09, 3.63237415e-12, + 1.64218817e+04, 0.339862211] + - [3.09511278, 5.55429681e-03, -1.88158726e-06, 3.13334675e-10, -2.0519488e-14, + 1.65426189e+04, 4.20297391] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 144.0 + diameter: 3.8 + note: NOx2018 + note: R1_44(29) +- name: C2H4(30) + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 979.34, 5000.0] + data: + - [3.97473969, -4.75872855e-03, 4.16794056e-05, -4.51406211e-08, 1.54230735e-11, + 4915.40645, 3.62422416] + - [3.55651733, 0.0110628981, -4.17027865e-06, 7.85607582e-10, -5.70078126e-14, + 4320.50194, 2.17769407] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 280.8 + diameter: 3.971 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H4(30) +- name: C5H5O3(31) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 937.73, 5000.0] + data: + - [1.20568531, 0.0402882832, 3.46268034e-05, -8.62296792e-08, 3.92947233e-11, + -3200.74229, 21.7975903] + - [21.17567, 8.81736399e-03, -9.52362977e-07, 1.48630408e-10, -1.88249065e-14, + -9307.65, -85.8542975] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1C=CC(O[O])O1(31) +- name: C3H6OOH1-3(32) + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1415.64, 5000.0] + data: + - [1.73075086, 0.0457840786, -3.51688619e-05, 1.42447708e-08, -2.3609148e-12, + 1161.00655, 22.4745594] + - [10.8293597, 0.0200751659, -7.92782117e-06, 1.41611468e-09, -9.53843899e-14, + -1415.05516, -24.5834464] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 420.255 + diameter: 6.025 + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from + Joback method) + note: C3H6OOH1-3(32) +- name: C3H6(33) + composition: {C: 3, H: 6} + thermo: + model: NASA7 + temperature-ranges: [100.0, 983.76, 5000.0] + data: + - [3.31909503, 8.17990024e-03, 3.3472487e-05, -4.36178753e-08, 1.58206875e-11, + 749.326441, 9.54034329] + - [5.36765118, 0.0170741321, -6.3509781e-06, 1.16617206e-09, -8.27600983e-14, + -487.179929, -4.54523482] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C3H6(33) +- name: C8H12O(34) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1422.52, 5000.0] + data: + - [0.235480234, 0.0731979676, -3.27701373e-05, 3.12442554e-09, 9.9452214e-13, + 3.19776378e+04, 42.566695] + - [14.2540093, 0.0471711088, -1.9447133e-05, 3.49863507e-09, -2.34333238e-13, + 2.66343354e+04, -34.7677453] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- + CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C8H12O(34) +- name: C2H5(35) + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1006.87, 5000.0] + data: + - [3.68745369, 3.06903643e-03, 2.55868181e-05, -2.94070149e-08, 9.94048817e-12, + 1.31153653e+04, 6.96689045] + - [3.5378594, 0.0137310801, -5.2955984e-06, 9.71471553e-10, -6.80280131e-14, + 1.26351582e+04, 5.15538265] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H5(35) +- name: C6H7O(36) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 501.09, 3000.0] + data: + - [3.89588, 6.51104e-03, 1.74717e-04, -3.51549e-07, 2.20617e-10, 1.12072e+04, + 13.151] + - [0.246218, 0.0562825, -3.60518e-05, 1.10582e-08, -1.29971e-12, 1.13139e+04, + 25.6513] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 454.209 + diameter: 6.248 + note: Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from + Joback method) + note: '[CH2]CC1=CC=CO1(36)' +- name: C6H7O(37) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.53, 5000.0] + data: + - [1.11108195, 0.0395267758, 5.08382097e-05, -1.06801183e-07, 4.72328021e-11, + 1.0313237e+04, 14.4307994] + - [22.0971193, 0.0109219979, -1.30279385e-06, 1.94418737e-10, -2.25877153e-14, + 3711.78847, -99.7120007] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 464.951 + diameter: 6.614 + note: Epsilon & sigma estimated with Tc=603.83 K, Pc=30.32 bar (from + Joback method) + note: '[CH]1C=COC12CC2(37)' +- name: C8H10O(38) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 823.87, 3000.0] + data: + - [3.64421, 0.0401415, 5.38354e-05, -1.00832e-07, 4.39628e-11, -7298.36, + 13.2961] + - [3.76531, 0.0649061, -3.74113e-05, 1.03544e-08, -1.10998e-12, -8178.74, + 7.51349] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 497.61 + diameter: 6.733 + note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from + Joback method) + note: CCC=CC1=CC=CO1(38) +- name: C6H7O(39) + composition: {C: 6, H: 7, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 513.84, 3000.0] + data: + - [3.90854, 5.60096e-03, 1.67409e-04, -3.22572e-07, 1.94635e-10, 1766.71, + 12.2228] + - [-0.408214, 0.0573908, -3.6865e-05, 1.13385e-08, -1.3362e-12, 1970.25, + 27.8382] + note: 'Thermo library: 2BF_xmr_2027_b_lib' + transport: + model: gas + geometry: nonlinear + well-depth: 459.513 + diameter: 6.292 + note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from + Joback method) + note: CC=C1C=C[CH]O1(39) +- name: C7H9O(40) + composition: {C: 7, H: 9, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1114.65, 3000.0] + data: + - [3.9088, 0.037347, 2.08282e-05, -4.07077e-08, 1.44137e-11, 7557.59, + 14.7203] + - [9.48871, 0.0429339, -2.11549e-05, 5.01505e-09, -4.64416e-13, 4722.65, + -19.942] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 470.452 + diameter: 6.559 + note: Epsilon & sigma estimated with Tc=610.98 K, Pc=31.46 bar (from + Joback method) + note: '[CH2]CCC1=CC=CO1(40)' +- name: CH3O2(41) + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1031.34, 5000.0] + data: + - [3.58601711, 6.15338541e-03, 1.33272805e-05, -1.76586019e-08, 6.1322973e-12, + 248.233194, 9.74092955] + - [4.35018287, 0.0107183946, -4.26218909e-06, 7.8958732e-10, -5.53853739e-14, + -309.793052, 4.08950777] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3O2(41) +- name: C5H5O3(42) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 949.62, 5000.0] + data: + - [1.7116119, 0.0299925757, 5.161812e-05, -9.48192299e-08, 4.00178857e-11, + 5080.6245, 25.8475654] + - [17.6912513, 0.013827966, -3.63670843e-06, 6.88067195e-10, -5.71247105e-14, + -260.350115, -62.5609573] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- + CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1OC=CC1O[O](42) +- name: IC3H7(43) + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1029.98, 5000.0] + data: + - [3.23518579, 0.011101601, 2.80213867e-05, -3.59458757e-08, 1.23657295e-11, + 9053.75554, 11.9813575] + - [4.36582811, 0.0214399422, -8.48558174e-06, 1.56801566e-09, -1.09812925e-13, + 8039.56499, 2.70055246] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: IC3H7(43) +- name: PC4H9(44) + composition: {C: 4, H: 9} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1050.57, 5000.0] + data: + - [2.25388213, 0.0316763377, 2.89995493e-06, -1.98048963e-08, 8.20503682e-12, + 7652.64289, 17.2724543] + - [7.59590694, 0.0260842163, -1.01718546e-05, 1.8518897e-09, -1.28169377e-13, + 5716.37206, -12.6365678] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.002 + diameter: 5.176 + rotational-relaxation: 1.0 + note: GRI-Mech + note: PC4H9(44) +- name: P3-2(45) + composition: {C: 4, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [0.847469, 0.0131774, 5.99736e-05, -9.71563e-08, 4.22734e-11, -5367.85, + 21.4945] + - [9.38935, 0.0140291, -5.07755e-06, 8.24137e-10, -4.9532e-14, -8682.42, + -27.9163] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 415.48 + diameter: 5.633 + note: Epsilon & sigma estimated with Tc=539.58 K, Pc=43.86 bar (from + Joback method) + note: P3-2(45) +- name: C5H5O(46) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 522.26, 3000.0] + data: + - [3.8243, 0.0142624, 9.58273e-05, -2.05043e-07, 1.28307e-10, 1.93336e+04, + 10.8506] + - [2.3081, 0.0413833, -2.66096e-05, 8.1072e-09, -9.43177e-13, 1.92805e+04, + 15.1556] + note: 'Thermo library: 2FFOH_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 423.356 + diameter: 5.638 + note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from + Joback method) + note: C=[C]C=CC=O(46) +- name: C8H12O(47) + composition: {C: 8, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1001.05, 3000.0] + data: + - [3.89239, 0.0375689, 5.89164e-05, -8.76211e-08, 3.17294e-11, -1.90775e+04, + 13.4248] + - [5.41629, 0.0657004, -3.4514e-05, 8.74964e-09, -8.66364e-13, -2.10972e+04, + -2.49291] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 486.501 + diameter: 6.869 + note: Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from + Joback method) + note: CCCCC1=COC=C1(47) +- name: C5H5O(48) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 657.78, 3000.0] + data: + - [3.78789, 0.0200424, 5.2441e-05, -1.06687e-07, 5.63814e-11, 2.1506e+04, + 13.219] + - [3.56331, 0.0373359, -2.33171e-05, 6.908e-09, -7.83573e-13, 2.11909e+04, + 11.5892] + note: 'Thermo library: 2FFOH_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 423.356 + diameter: 5.638 + note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from + Joback method) + note: C=C[C]=CC=O(48) +- name: IC3H7O2(49) + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1582.75, 5000.0] + data: + - [1.95850853, 0.0414289169, -2.7443671e-05, 9.49419018e-09, -1.36273338e-12, + -9431.92011, 18.3291848] + - [9.88460391, 0.0213977555, -8.45982365e-06, 1.49806067e-09, -9.97237175e-14, + -1.19409304e+04, -23.5490353] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 422.794 + diameter: 6.057 + note: Epsilon & sigma estimated with Tc=549.08 K, Pc=35.9 bar (from + Joback method) + note: IC3H7O2(49) +- name: C8H11O(50) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 949.45, 5000.0] + data: + - [-0.28780917, 0.068004011, 2.80231925e-05, -9.59612594e-08, 4.46137006e-11, + 3557.82635, 22.9671953] + - [25.4920818, 0.0248143305, -7.09773834e-06, 1.27083618e-09, -9.73404916e-14, + -4286.18456, -115.596898] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 492.531 + diameter: 7.13 + note: Epsilon & sigma estimated with Tc=639.65 K, Pc=25.64 bar (from + Joback method) + note: CCC1CC12[CH]C=CO2(50) +- name: C8H11O(51) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1004.9, 5000.0] + data: + - [0.558351028, 0.0589946994, 1.2037553e-05, -5.33514543e-08, 2.32945498e-11, + 4698.63167, 33.2886701] + - [15.4920813, 0.0382489831, -1.4759933e-05, 2.74850806e-09, -1.95936172e-13, + -256.638529, -48.5527905] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) + transport: + model: gas + geometry: nonlinear + well-depth: 489.834 + diameter: 6.904 + note: Epsilon & sigma estimated with Tc=636.15 K, Pc=28.08 bar (from + Joback method) + note: '[CH2]C(CC)C1=CC=CO1(51)' +- name: C6H7O3(52) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1061.49, 5000.0] + data: + - [0.792017403, 0.0574202586, -1.40099091e-05, -2.0911684e-08, 1.10567705e-11, + -7201.75006, 31.216413] + - [15.7023967, 0.0287103287, -1.22670358e-05, 2.37905945e-09, -1.71786097e-13, + -1.19151819e+04, -48.8988708] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 536.614 + diameter: 7.145 + note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from + Joback method) + note: CC(O[O])C1=CC=CO1(52) +- name: C8H13O(53) + composition: {C: 8, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 440.29, 3000.0] + data: + - [2.82771, 0.117338, -3.2983e-04, 6.64213e-07, -4.95918e-10, 2351.35, + 15.5104] + - [2.69908, 0.076003, -4.42056e-05, 1.24843e-08, -1.37151e-12, 2774.66, + 20.704] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 471.429 + diameter: 6.729 + note: Epsilon & sigma estimated with Tc=612.25 K, Pc=29.19 bar (from + Joback method) + note: '[CH]=CCC(=O)CCCC(53)' +- name: H2O2(54) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.28, 5000.0] + data: + - [3.72866433, 4.13384648e-03, 5.67470353e-06, -1.01861897e-08, 4.2859484e-12, + -1.76963957e+04, 5.35913619] + - [4.95153547, 3.54226732e-03, -1.01038904e-06, 1.61937599e-10, -1.10205884e-14, + -1.81228012e+04, -1.5292173] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 289.3 + diameter: 4.196 + note: PrimaryTransportLibrary + note: H2O2(54) +- name: C8H13O2(55) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1158.57, 3000.0] + data: + - [3.25869, 0.075439, -3.01202e-05, -4.53347e-09, 4.44475e-12, -3.50556e+04, + 15.9068] + - [12.6582, 0.0591093, -2.98519e-05, 7.32329e-09, -7.05537e-13, -3.83156e+04, + -35.4936] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 544.757 + diameter: 7.667 + note: Epsilon & sigma estimated with Tc=707.48 K, Pc=22.81 bar (from + Joback method) + note: CCCCC1=C[CH]C(O)O1(55) +- name: C8H12O2(56) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1051.06, 3000.0] + data: + - [3.63711, 0.0555207, 1.96968e-05, -5.09892e-08, 1.94118e-11, -4.18009e+04, + 14.4274] + - [8.80494, 0.0642603, -3.33163e-05, 8.3502e-09, -8.18702e-13, -4.44563e+04, + -18.226] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 553.838 + diameter: 7.526 + note: Epsilon & sigma estimated with Tc=719.27 K, Pc=24.51 bar (from + Joback method) + note: CCCCC1=CC=C(O)O1(56) +- name: CdCCdCCJdO(57) + composition: {C: 5, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1399.0, 5000.0] + data: + - [-0.218492, 0.05921, -5.89241e-05, 2.97412e-08, -5.85245e-12, 1.20601e+04, + 25.5969] + - [15.3178, 0.0127353, -4.35883e-06, 6.76913e-10, -3.92771e-14, 7605.83, + -54.36] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 423.356 + diameter: 5.638 + note: Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from + Joback method) + note: CdCCdCCJdO(57) +- name: CHCHO(58) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 969.35, 5000.0] + data: + - [3.32152972, 9.95618464e-03, 8.23604256e-06, -1.9300187e-08, 8.37532054e-12, + 1.81505831e+04, 9.47653313] + - [7.7385777, 3.93436297e-03, -1.33191249e-06, 2.69037465e-10, -2.15564636e-14, + 1.67208307e+04, -14.6534127] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CHCHO(58) +- name: C#CCCCC(59) + composition: {C: 6, H: 10} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1478.25, 5000.0] + data: + - [1.09982062, 0.059789392, -4.16322406e-05, 1.54238226e-08, -2.3843909e-12, + 1.22341183e+04, 22.0311758] + - [11.7814129, 0.0308860023, -1.23035396e-05, 2.19703565e-09, -1.47487865e-13, + 9076.11045, -33.676312] + note: 'Thermo library: CH' + transport: + model: gas + geometry: nonlinear + well-depth: 386.657 + diameter: 5.806 + note: Epsilon & sigma estimated with Tc=502.15 K, Pc=37.27 bar (from + Joback method) + note: C#CCCCC(59) +- name: C8H12O2(60) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.23, 5000.0] + data: + - [-0.41179581, 0.0702428871, 2.97614771e-05, -9.76316655e-08, 4.47255074e-11, + -3.99362715e+04, 33.7377661] + - [25.2845111, 0.0288388075, -8.95650409e-06, 1.63688471e-09, -1.2351504e-13, + -4.78719457e+04, -104.880293] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 549.834 + diameter: 7.483 + note: Epsilon & sigma estimated with Tc=714.07 K, Pc=24.75 bar (from + Joback method) + note: CCCC=C1C=CC(O)O1(60) +- name: CH2CO(61) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 954.86, 5000.0] + data: + - [3.48302322, 8.3298395e-03, 5.93439418e-06, -1.33942363e-08, 5.73146242e-12, + -7313.53185, 6.51896559] + - [5.88243931, 5.80175442e-03, -1.91267461e-06, 3.35921095e-10, -2.37401055e-14, + -8114.72342, -6.74192146] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CO(61) +- name: C8H12O2(62) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 948.39, 5000.0] + data: + - [-1.71686862, 0.106237996, -6.07052981e-05, -1.38180824e-08, 1.77292374e-11, + -1.93003528e+04, 38.9216729] + - [28.6705967, 0.0253151976, -7.43392053e-06, 1.25777489e-09, -9.00104962e-14, + -2.71887541e+04, -117.270961] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- + Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCCC=C([O])[CH]C=CO(62) +- name: H2(63) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1959.09, 5000.0] + data: + - [3.43536449, 2.12707098e-04, -2.78617661e-07, 3.40261375e-10, -7.76017659e-14, + -1031.35986, -3.90841876] + - [2.78812665, 5.87691847e-04, 1.58986586e-07, -5.52691197e-11, 4.34276123e-15, + -596.121152, 0.112964916] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 59.7 + diameter: 2.833 + note: PrimaryTransportLibrary + note: H2(63) +- name: C7H8O(64) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 350.92, 3000.0] + data: + - [3.93819, 4.41581e-03, 2.23009e-04, -4.91293e-07, 3.57711e-10, -1173.84, + 15.2268] + - [-1.50772, 0.0664957, -4.23677e-05, 1.28938e-08, -1.50218e-12, -791.649, + 35.7968] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 471.419 + diameter: 6.351 + note: Epsilon & sigma estimated with Tc=612.23 K, Pc=34.72 bar (from + Joback method) + note: C=CCC1=CC=CO1(64) +- name: C6H6O(65) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 544.58, 3000.0] + data: + - [3.93169, 3.99842e-03, 1.44338e-04, -2.55706e-07, 1.41873e-10, 144.451, + 10.6399] + - [-1.50358, 0.0570902, -3.81717e-05, 1.21239e-08, -1.46421e-12, 541.161, + 31.7658] + note: 'Thermo library: 2BF_xmr_2027_b_lib' + transport: + model: gas + geometry: nonlinear + well-depth: 455.261 + diameter: 6.038 + note: Epsilon & sigma estimated with Tc=591.25 K, Pc=39.01 bar (from + Joback method) + note: C=CC1=CC=CO1(65) +- name: C6H6O(66) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1405.19, 5000.0] + data: + - [1.3244098, 0.0561727808, -4.32063905e-05, 1.72705009e-08, -2.84720554e-12, + 3.03418068e+04, 23.6366914] + - [11.8733327, 0.0261443188, -1.1151867e-05, 2.06281805e-09, -1.41577862e-13, + 2.73771588e+04, -30.844217] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- + Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 450.443 + diameter: 6.024 + note: Epsilon & sigma estimated with Tc=584.99 K, Pc=38.87 bar (from + Joback method) + note: '[CH2]C=[C]C=CC=O(66)' +- name: C7H8O(67) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 929.88, 5000.0] + data: + - [0.306202624, 0.0672865366, -2.50091596e-05, -2.61154691e-08, 1.82484429e-11, + 1.83833472e+04, 27.9966354] + - [19.7153494, 0.019385276, -5.1498526e-06, 8.07032106e-10, -5.58877824e-14, + 1.32350475e+04, -72.503737] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 492.215 + diameter: 6.614 + note: Epsilon & sigma estimated with Tc=639.24 K, Pc=32.1 bar (from + Joback method) + note: '[CH2]C=CC([O])=CC=C(67)' +- name: C7H8O(68) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 927.13, 5000.0] + data: + - [1.15698885, 0.0314898244, 9.38786555e-05, -1.59905664e-07, 6.80807504e-11, + 1042.04023, 22.3660543] + - [24.8315934, 9.1332014e-03, 9.65938088e-07, -2.7616094e-10, 8.14923421e-15, + -6776.88471, -108.551715] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 476.685 + diameter: 6.394 + note: Epsilon & sigma estimated with Tc=619.07 K, Pc=34.4 bar (from + Joback method) + note: C=CC=C1C=CCO1(68) +- name: C7H8O(69) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 938.35, 5000.0] + data: + - [0.478383151, 0.052570536, 3.18800707e-05, -9.47944144e-08, 4.43541786e-11, + 1.62643922e+04, 25.0351555] + - [25.245376, 0.0100503456, -9.48912673e-07, 1.4468377e-10, -2.01621263e-14, + 8840.31607, -107.667539] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 453.058 + diameter: 6.096 + note: Epsilon & sigma estimated with Tc=588.39 K, Pc=37.73 bar (from + Joback method) + note: C=CC=C1OC1C=C(69) +- name: C8H12O2(70) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 936.42, 5000.0] + data: + - [-1.31927913, 0.0874572659, 3.38353519e-06, -8.90917176e-08, 4.66178812e-11, + -2.49218734e+04, 35.673765] + - [32.8431148, 0.0163199757, -2.46758179e-06, 3.64313205e-10, -3.48174688e-14, + -3.45990759e+04, -144.404708] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds- + Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 542.127 + diameter: 7.364 + note: Epsilon & sigma estimated with Tc=704.06 K, Pc=25.61 bar (from + Joback method) + note: CCCC=C1OC1C=CO(70) +- name: CO(71) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1571.62, 5000.0] + data: + - [3.56838092, -8.52134725e-04, 2.48920193e-06, -1.56333269e-09, 3.13601889e-13, + -1.4284255e+04, 3.57911825] + - [2.91303485, 1.64662385e-03, -6.88638052e-07, 1.21042316e-10, -7.84056031e-15, + -1.41808678e+04, 6.71064294] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 91.7 + diameter: 3.69 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: CO(71) +- name: C4H5-N(72) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 937.72, 5000.0] + data: + - [2.64256537, 0.0163335672, 3.86229728e-05, -6.71383146e-08, 2.83605805e-11, + 4.17296359e+04, 13.2819832] + - [12.9704389, 6.69132397e-03, -1.00073711e-06, 1.67609542e-10, -1.71443095e-14, + 3.82796987e+04, -43.9473732] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.002 + diameter: 5.18 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C4H5-N(72) +- name: C4H5(73) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [10.0, 571.43, 3000.0] + data: + - [3.93948, 3.49602e-03, 9.04391e-05, -1.65406e-07, 9.2877e-11, 5.15412e+04, + 8.08093] + - [1.80522, 0.0321821, -2.09448e-05, 6.63747e-09, -8.087e-13, 5.15607e+04, + 15.2194] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 366.854 + diameter: 5.294 + note: Epsilon & sigma estimated with Tc=476.43 K, Pc=46.66 bar (from + Joback method) + note: '[CH2]C1C=C1(73)' +- name: c-C4H5(74) + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [-2.63976, 0.0415492, -2.1921e-05, -4.6559e-09, 6.13489e-12, 3.53738e+04, + 35.7018] + - [6.74672, 0.017283, -6.51686e-06, 9.89176e-10, -3.46049e-14, 3.28084e+04, + -12.9129] + note: 'Thermo library: JetSurF2.0' + transport: + model: gas + geometry: nonlinear + well-depth: 381.31 + diameter: 5.503 + note: Epsilon & sigma estimated with Tc=495.21 K, Pc=43.17 bar (from + Joback method) + note: c-C4H5(74) +- name: C8H12O2(75) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.76, 5000.0] + data: + - [-1.59062684, 0.0895431273, 1.16099635e-05, -1.08977404e-07, 5.68492751e-11, + -2.65418418e+04, 34.2543973] + - [37.0571243, 8.82082147e-03, 2.02044419e-06, -5.39025751e-10, 2.80586166e-14, + -3.73781718e+04, -169.139467] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 542.127 + diameter: 7.364 + note: Epsilon & sigma estimated with Tc=704.06 K, Pc=25.61 bar (from + Joback method) + note: CCCC1OC1=CC=CO(75) +- name: C4H5O2(76) + composition: {C: 4, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 969.56, 5000.0] + data: + - [2.26099251, 0.0247794061, 3.11485394e-05, -5.94121659e-08, 2.46287722e-11, + 2.35483222e+04, 19.6370244] + - [12.684813, 0.0150437644, -5.25929537e-06, 1.01223476e-09, -7.69917912e-14, + 1.99633125e+04, -38.3936509] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 462.614 + diameter: 6.298 + note: Epsilon & sigma estimated with Tc=600.80 K, Pc=34.93 bar (from + Joback method) + note: '[O]OC1C=CC1(76)' +- name: C2H5O2(77) + composition: {C: 2, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1009.29, 5000.0] + data: + - [2.88895036, 0.0185231843, 1.04545896e-05, -2.3520395e-08, 9.42795251e-12, + -4266.35662, 15.0608494] + - [7.15145375, 0.0156282147, -6.04673667e-06, 1.12072539e-09, -7.93644919e-14, + -5839.74985, -9.07472578] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 395.0 + diameter: 4.037 + dipole: 1.3 + rotational-relaxation: 1.0 + note: NOx2018 + note: C2H5O2(77) +- name: '[CH]1C2CC12(78)' + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [10.0, 640.72, 3000.0] + data: + - [4.20573, -0.0163335, 1.5194e-04, -2.30359e-07, 1.13589e-10, 5.00476e+04, + 8.37246] + - [-0.288581, 0.0347828, -2.17122e-05, 6.4939e-09, -7.43773e-13, 5.01502e+04, + 24.3607] + note: 'Thermo library: 2FFOH_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 364.794 + diameter: 5.389 + note: Epsilon & sigma estimated with Tc=473.76 K, Pc=43.97 bar (from + Joback method) + note: '[CH]1C2CC12(78)' +- name: C8H12O2(79) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1800.99, 5000.0] + data: + - [-0.701443926, 0.0959574627, -6.51605035e-05, 2.08070801e-08, -2.64760068e-12, + -1.3091151e+04, 36.7530612] + - [24.7191858, 0.0394986869, -1.81377694e-05, 3.40096783e-09, -2.31433666e-13, + -2.22476856e+04, -100.842874] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- + Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 558.458 + diameter: 7.374 + note: Epsilon & sigma estimated with Tc=725.27 K, Pc=26.27 bar (from + Joback method) + note: CCCC[C]=C[CH]C(=O)O(79) +- name: C2H2O(80) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.06, 5000.0] + data: + - [3.31418663, 0.0119133585, -4.99567374e-07, -9.18412686e-09, 4.80382397e-12, + 3.12576705e+04, 8.0964938] + - [6.90178035, 4.59360576e-03, -1.36480517e-06, 2.32155864e-10, -1.65662593e-14, + 3.02283525e+04, -10.8670382] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 357.876 + diameter: 4.998 + note: Epsilon & sigma estimated with Tc=464.77 K, Pc=54.07 bar (from + Joback method) + note: C1=CO1(80) +- name: C7H8O(81) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1029.3, 5000.0] + data: + - [1.81356392, 0.0334506364, 3.94738825e-05, -6.5877811e-08, 2.46719935e-11, + -1506.25721, 24.7392498] + - [10.7043722, 0.0346608277, -1.44040713e-05, 2.77206133e-09, -2.00093497e-13, + -5230.89995, -27.6127673] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- + CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 508.947 + diameter: 6.489 + note: Epsilon & sigma estimated with Tc=660.97 K, Pc=35.14 bar (from + Joback method) + note: C=CC1CC=CC1=O(81) +- name: C5H5O3(82) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 768.51, 5000.0] + data: + - [0.978956286, 0.0718039286, -8.96235281e-05, 6.68113636e-08, -2.09310028e-11, + 2959.61536, 21.4131684] + - [8.20494254, 0.0341962929, -1.62251952e-05, 3.14444349e-09, -2.21353158e-13, + 1848.88609, -11.5459491] + note: 'Thermo library: 2FFOH_thermo + radical(C=CJC=C)' + transport: + model: gas + geometry: nonlinear + well-depth: 517.905 + diameter: 6.8 + note: Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from + Joback method) + note: OOCC1=[C]C=CO1(82) +- name: P1_44(83) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1084.12, 5000.0] + data: + - [4.20541463, -5.35556659e-03, 2.51123028e-05, -2.13762551e-08, 5.97522768e-12, + -1.01619433e+04, -0.921277081] + - [0.908269242, 0.01145408, -4.571735e-06, 8.29190911e-10, -5.66314272e-14, + -9719.97598, 13.9930745] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: NOx2018 + note: P1_44(83) +- name: C8H12O2(84) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 938.42, 5000.0] + data: + - [-0.441774753, 0.0761019363, 4.88886236e-06, -6.97886976e-08, 3.52851436e-11, + -4.08035629e+04, 31.4850133] + - [23.0264045, 0.0303209626, -8.65157411e-06, 1.43675693e-09, -1.01976767e-13, + -4.75969438e+04, -92.9715026] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 554.326 + diameter: 7.524 + note: Epsilon & sigma estimated with Tc=719.90 K, Pc=24.56 bar (from + Joback method) + note: CCC=CC1=CCC(O)O1(84) +- name: C8H12O2(85) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 950.49, 5000.0] + data: + - [-0.348127162, 0.0659866486, 4.62380917e-05, -1.18082615e-07, 5.2834986e-11, + -4.00159958e+04, 34.3227954] + - [26.7368332, 0.0259582228, -7.3018997e-06, 1.32944307e-09, -1.03866781e-13, + -4.85054494e+04, -112.544494] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 558.876 + diameter: 7.564 + note: Epsilon & sigma estimated with Tc=725.81 K, Pc=24.36 bar (from + Joback method) + note: CC=CC=C1CCC(O)O1(85) +- name: C6H8O(86) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1015.17, 5000.0] + data: + - [0.679045101, 0.0630300813, -3.69067922e-05, 4.90807572e-10, 4.95259796e-12, + 1.13000585e+04, 25.3072664] + - [15.6085603, 0.0242139432, -9.11820894e-06, 1.65760535e-09, -1.16092578e-13, + 7237.78972, -52.0220849] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 465.987 + diameter: 6.445 + note: Epsilon & sigma estimated with Tc=605.18 K, Pc=32.84 bar (from + Joback method) + note: C=C([O])[CH]C=CC(86) +- name: C5H5O5(87) + composition: {C: 5, H: 5, O: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 893.15, 5000.0] + data: + - [0.846424536, 0.076343278, -8.03044158e-05, 4.88437167e-08, -1.28294597e-11, + -1.2883484e+04, 31.9028883] + - [8.82498247, 0.0406107098, -2.02927993e-05, 4.04929832e-09, -2.91012731e-13, + -1.43086799e+04, -5.68738091] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 602.053 + diameter: 7.641 + note: Epsilon & sigma estimated with Tc=781.89 K, Pc=25.46 bar (from + Joback method) + note: '[O]OC1=C(COO)OC=C1(87)' +- name: C6H8O(88) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.67, 5000.0] + data: + - [1.01649185, 0.0463883382, 2.3216179e-05, -7.38341098e-08, 3.47089145e-11, + 4939.74845, 20.6222227] + - [20.0715272, 0.0137551157, -2.74416464e-06, 4.33634236e-10, -3.57375649e-14, + -763.479737, -81.4619054] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 450.147 + diameter: 6.165 + note: Epsilon & sigma estimated with Tc=584.61 K, Pc=36.25 bar (from + Joback method) + note: CC=CC=C1CO1(88) +- name: C6H8O(89) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 929.97, 5000.0] + data: + - [1.66475715, 0.0187927688, 1.17494951e-04, -1.80038065e-07, 7.42843648e-11, + -1.02910843e+04, 18.9465027] + - [23.8034476, 7.11261536e-03, 1.58357704e-06, -3.46259735e-10, 1.04359173e-14, + -1.80213447e+04, -105.675714] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- + Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 444.85 + diameter: 6.118 + note: Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from + Joback method) + note: C=C1C=CC(C)O1(89) +- name: C6H8O(90) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 953.26, 5000.0] + data: + - [1.10791146, 0.0439018448, 2.8271108e-05, -7.59591395e-08, 3.4214944e-11, + 5677.18408, 21.252864] + - [19.5188662, 0.0156562378, -4.40076451e-06, 8.22350743e-10, -6.56910092e-14, + -59.6544207, -78.3677004] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 435.666 + diameter: 5.992 + note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from + Joback method) + note: C=C1OC1C=CC(90) +- name: C5H4O4(91) + composition: {C: 5, H: 4, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1451.4, 5000.0] + data: + - [1.49478557, 0.0601557782, -4.74693102e-05, 1.7816039e-08, -2.75272165e-12, + -3.09269366e+04, 24.1447264] + - [12.7068024, 0.0292559242, -1.5534791e-05, 3.14767021e-09, -2.26133105e-13, + -3.41815622e+04, -34.1235752] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 563.551 + diameter: 6.981 + note: Epsilon & sigma estimated with Tc=731.88 K, Pc=31.24 bar (from + Joback method) + note: O=CC1=C(OO)C=CO1(91) +- name: C5H3O3(92) + composition: {C: 5, H: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1285.72, 5000.0] + data: + - [1.34354436, 0.0500249212, -3.64736785e-05, 1.0767595e-08, -8.03751709e-13, + -2.93086996e+04, 22.1732539] + - [15.2626458, 0.0160742644, -7.77652511e-06, 1.54556476e-09, -1.10727212e-13, + -3.36609786e+04, -51.4828445] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 547.592 + diameter: 6.793 + note: Epsilon & sigma estimated with Tc=711.16 K, Pc=32.95 bar (from + Joback method) + note: '[O]C1=C(C=O)OC=C1(92)' +- name: C6H8O(93) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 907.38, 3000.0] + data: + - [3.68354, 0.0343724, 2.2519e-05, -4.86233e-08, 2.00519e-11, 4583.45, + 12.0424] + - [4.38916, 0.0475629, -2.62339e-05, 6.99501e-09, -7.2692e-13, 3784.33, + 5.00897] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 482.546 + diameter: 6.264 + note: Epsilon & sigma estimated with Tc=626.68 K, Pc=37.04 bar (from + Joback method) + note: CC=CC1CC1=O(93) +- name: C5H3O5(94) + composition: {C: 5, H: 3, O: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 927.43, 5000.0] + data: + - [0.347692923, 0.0470311653, 5.79367733e-05, -1.37492412e-07, 6.36587323e-11, + -4.02628683e+04, 29.2388068] + - [32.8768752, -7.47363555e-03, 7.33290692e-06, -1.37367136e-09, 7.96008098e-14, + -4.99862706e+04, -145.136948] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 618.973 + diameter: 7.482 + note: Epsilon & sigma estimated with Tc=803.86 K, Pc=27.88 bar (from + Joback method) + note: '[O]OC1(C=O)OC=CC1=O(94)' +- name: C6H8O(95) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 408.41, 3000.0] + data: + - [3.94571, 3.53401e-03, 1.79427e-04, -3.48007e-07, 2.20564e-10, -1.69976e+04, + 12.2197] + - [-2.0498, 0.0626945, -3.94724e-05, 1.19508e-08, -1.39248e-12, -1.65116e+04, + 35.7307] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 492.192 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from + Joback method) + note: CC1C=CC(=O)C1(95) +- name: C5H3O3(96) + composition: {C: 5, H: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 946.75, 5000.0] + data: + - [1.61064708, 0.0326491772, 3.66737996e-05, -8.20174716e-08, 3.64329411e-11, + -2.24384255e+04, 21.9581593] + - [19.7331547, 6.15895422e-03, -6.97072395e-07, 1.67351053e-10, -2.20254229e-14, + -2.81141921e+04, -76.3333455] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + + group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) + transport: + model: gas + geometry: nonlinear + well-depth: 538.998 + diameter: 6.507 + note: Epsilon & sigma estimated with Tc=700.00 K, Pc=36.91 bar (from + Joback method) + note: O=[C]C1OC=CC1=O(96) +- name: C4H3O2(97) + composition: {C: 4, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 942.81, 5000.0] + data: + - [2.54529099, 0.0172296973, 4.17289295e-05, -7.22045883e-08, 3.03472941e-11, + -1.47620586e+04, 15.9573551] + - [13.8396235, 6.74274289e-03, -1.1380872e-06, 2.16038393e-10, -2.18942822e-14, + -1.85553437e+04, -46.6886968] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 485.553 + diameter: 6.297 + note: Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from + Joback method) + note: '[O]C1=COC=C1(97)' +- name: C4H3O4(98) + composition: {C: 4, H: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 955.23, 5000.0] + data: + - [1.69730441, 0.0305823529, 4.10493227e-05, -8.44416667e-08, 3.65514143e-11, + -2.47646495e+04, 22.91533] + - [19.1418705, 7.6890991e-03, -1.76057843e-06, 4.02976406e-10, -3.97196595e-14, + -3.03856122e+04, -72.4230806] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 557.394 + diameter: 6.836 + note: Epsilon & sigma estimated with Tc=723.89 K, Pc=32.92 bar (from + Joback method) + note: '[O]OC1OC=CC1=O(98)' +- name: C8H12O2(99) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1072.35, 5000.0] + data: + - [-1.38790055, 0.116762242, -1.22649475e-04, 6.90391594e-08, -1.56073828e-11, + -9310.57542, 39.7710343] + - [18.9833067, 0.0407749767, -1.63585634e-05, 2.95932792e-09, -2.01982425e-13, + -1.36795821e+04, -59.9312162] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCC=CC([O])=CC[CH]O(99) +- name: C8H12O2(100) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 954.46, 5000.0] + data: + - [-1.57708237, 0.108742972, -8.39643209e-05, 1.83735854e-08, 4.7499913e-12, + -6775.93134, 41.76512] + - [25.1326812, 0.0290131565, -9.27897861e-06, 1.56167747e-09, -1.06751411e-13, + -1.33416138e+04, -93.5341292] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCCCC([O])=CC=[C]O(100) +- name: C4H3O4(101) + composition: {C: 4, H: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 2564.13, 5000.0] + data: + - [2.82252821, 0.0427797269, -2.42949165e-05, 5.1913458e-09, -3.87095128e-13, + -2.72286417e+04, 11.0225915] + - [33.874221, 7.38478087e-04, -3.44434512e-06, 7.43500536e-10, -4.83251292e-14, + -4.52563137e+04, -172.124637] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 529.691 + diameter: 6.859 + note: Epsilon & sigma estimated with Tc=687.91 K, Pc=30.97 bar (from + Joback method) + note: '[O]C1=CC2OOC1O2(101)' +- name: C8H12O2(102) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1047.58, 5000.0] + data: + - [0.109507271, 0.0682493325, 2.73706676e-06, -4.49079181e-08, 1.96441877e-11, + -4.03188334e+04, 35.8691586] + - [16.3427876, 0.0446310784, -1.8379698e-05, 3.4907353e-09, -2.49064218e-13, + -4.58251219e+04, -53.249348] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 579.274 + diameter: 7.569 + note: Epsilon & sigma estimated with Tc=752.30 K, Pc=25.2 bar (from + Joback method) + note: CCCC1C(=O)C=CC1O(102) +- name: C8H13O2(103) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.01, 5000.0] + data: + - [-1.77093014, 0.106788131, -5.63522446e-05, -2.14212037e-08, 2.1434211e-11, + -3.55976177e+04, 39.3328761] + - [29.1900314, 0.0250289016, -6.51399033e-06, 1.02935604e-09, -7.26387571e-14, + -4.36032497e+04, -119.804842] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 574.14 + diameter: 7.825 + note: Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from + Joback method) + note: CCCCC([O])=CC=CO(103) +- name: C8H12O2(104) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 705.19, 5000.0] + data: + - [-0.400606036, 0.106884433, -1.31884737e-04, 1.16083546e-07, -4.55305334e-11, + -3.86941235e+04, 36.1018964] + - [4.41640582, 0.0706030232, -3.56559772e-05, 7.09730415e-09, -5.06954727e-13, + -3.91507646e+04, 16.1244257] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + transport: + model: gas + geometry: nonlinear + well-depth: 522.777 + diameter: 7.015 + note: Epsilon & sigma estimated with Tc=678.93 K, Pc=28.57 bar (from + Joback method) + note: CCCCC(=O)C=CC=O(104) +- name: C7H8O(105) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 987.03, 5000.0] + data: + - [1.37747739, 0.0403807467, 3.41358772e-05, -7.12283173e-08, 2.93089961e-11, + 1029.12197, 24.6757878] + - [14.8262335, 0.0278293406, -1.05424328e-05, 2.00911026e-09, -1.47566301e-13, + -3669.20579, -50.3827026] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Cyclopentene) + transport: + model: gas + geometry: nonlinear + well-depth: 433.986 + diameter: 6.523 + note: Epsilon & sigma estimated with Tc=563.62 K, Pc=29.5 bar (from + Joback method) + note: O=C=CC1CC=CC1(105) +- name: C8H10O(106) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 978.89, 3000.0] + data: + - [3.81184, 0.0389082, 4.4101e-05, -7.39641e-08, 2.79506e-11, -5844.45, + 13.3112] + - [5.99719, 0.0592058, -3.17889e-05, 8.22197e-09, -8.28918e-13, -7672.62, + -4.33782] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 497.61 + diameter: 6.733 + note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from + Joback method) + note: CC=CCC1=CC=CO1(106) +- name: C8H10O(107) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 936.11, 5000.0] + data: + - [0.492993957, 0.0472855228, 7.24554312e-05, -1.40184804e-07, 6.06809699e-11, + -3268.20708, 26.5546944] + - [24.9372008, 0.0187675218, -3.51856027e-06, 5.70200294e-10, -4.98529572e-14, + -1.11717098e+04, -107.530915] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 502.812 + diameter: 6.776 + note: Epsilon & sigma estimated with Tc=653.00 K, Pc=30.49 bar (from + Joback method) + note: CC=CC=C1C=CCO1(107) +- name: CHO(108) + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1112.1, 5000.0] + data: + - [4.05936505, -1.73847559e-03, 9.14984703e-06, -8.01135949e-09, 2.25739e-12, + 3843.77613, 3.32449351] + - [3.05135561, 4.11707457e-03, -1.75587004e-06, 3.29304141e-10, -2.29175108e-14, + 3930.082, 7.67467836] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + note: NOx2018 + note: CHO(108) +- name: CH2CHCHO(109) + composition: {C: 3, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1025.08, 5000.0] + data: + - [2.94493878, 0.0175279708, 8.67185298e-06, -2.09295145e-08, 8.38205841e-12, + -9500.47058, 10.6674828] + - [7.26657113, 0.0139912594, -5.6542798e-06, 1.07053308e-09, -7.65806678e-14, + -1.10866549e+04, -13.7042087] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 377.211 + diameter: 5.142 + note: Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from + Joback method) + note: CH2CHCHO(109) +- name: C8H10O(110) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1123.38, 5000.0] + data: + - [0.887799521, 0.0555808875, 6.72783165e-07, -3.00125408e-08, 1.21777008e-11, + -5669.04289, 30.8425459] + - [12.7654695, 0.0414758593, -1.81311321e-05, 3.48265293e-09, -2.47149081e-13, + -1.01162783e+04, -35.7585512] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 492.321 + diameter: 6.647 + note: Epsilon & sigma estimated with Tc=639.38 K, Pc=31.63 bar (from + Joback method) + note: C=CCC1=CC=C(C)O1(110) +- name: C8H10O(111) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 931.11, 5000.0] + data: + - [0.369197346, 0.0432747489, 9.96561513e-05, -1.79188836e-07, 7.70766957e-11, + -4014.03431, 26.9251011] + - [29.6742612, 0.0110764135, 5.87721134e-07, -1.86173319e-10, -1.32858314e-15, + -1.35328135e+04, -134.173247] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 488.581 + diameter: 6.605 + note: Epsilon & sigma estimated with Tc=634.52 K, Pc=31.99 bar (from + Joback method) + note: C=CC=C1C=CC(C)O1(111) +- name: C5H5O3(112) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 937.89, 5000.0] + data: + - [0.840782107, 0.0506886967, 9.34544494e-06, -6.15622548e-08, 3.08455656e-11, + 2461.89003, 22.6384837] + - [21.4893936, 0.0101086352, -1.69673273e-06, 2.68628116e-10, -2.50847069e-14, + -3499.76209, -86.7887619] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 509.144 + diameter: 6.673 + note: Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from + Joback method) + note: C=C1[C]=CC(OO)O1(112) +- name: C6H8O(113) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 944.66, 5000.0] + data: + - [1.92537304, 0.0236063532, 7.74867051e-05, -1.20095099e-07, 4.85100498e-11, + -4456.61354, 20.0685393] + - [15.9312573, 0.0200851031, -5.50073352e-06, 9.83107088e-10, -7.64034874e-14, + -9591.80572, -59.8786541] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 444.85 + diameter: 6.118 + note: Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from + Joback method) + note: C=C1OC=CC1C(113) +- name: C8H12O2(114) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 952.25, 5000.0] + data: + - [-1.28286592, 0.0984787825, -5.08697539e-05, -1.61315744e-08, 1.68303477e-11, + -2.51434692e+04, 35.4176959] + - [25.2024231, 0.0296682661, -9.33487501e-06, 1.59583468e-09, -1.11896165e-13, + -3.21119249e+04, -101.16676] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(cyclopropanone) + transport: + model: gas + geometry: nonlinear + well-depth: 571.427 + diameter: 7.449 + note: Epsilon & sigma estimated with Tc=742.11 K, Pc=26.08 bar (from + Joback method) + note: CCCC1C(=O)C1C=CO(114) +- name: CH2O(115) + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1070.44, 5000.0] + data: + - [4.12927626, -4.08399272e-03, 2.03228647e-05, -1.8352338e-08, 5.37972022e-12, + -1.44294639e+04, 3.22419098] + - [2.21173406, 7.94264082e-03, -3.3419215e-06, 6.28469298e-10, -4.40429721e-14, + -1.42974498e+04, 11.3048439] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2O(115) +- name: C8H13O2(116) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 172.69, 3000.0] + data: + - [3.77815, 0.0256921, 6.62404e-04, -3.43751e-06, 5.9816e-09, -3.51461e+04, + 13.6953] + - [1.94883, 0.088289, -5.69798e-05, 1.77579e-08, -2.12429e-12, -3.5113e+04, + 18.4347] + note: 'Thermo library: 2BF_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 545.865 + diameter: 7.818 + note: Epsilon & sigma estimated with Tc=708.92 K, Pc=21.55 bar (from + Joback method) + note: CCCCC1(O)[CH]C=CO1(116) +- name: C6H8(117) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 964.82, 5000.0] + data: + - [1.91428643, 0.0303814034, 4.12306673e-05, -7.3828346e-08, 3.01046067e-11, + 3.1133668e+04, 22.343849] + - [12.8342492, 0.0235604551, -7.94561142e-06, 1.45847804e-09, -1.06798248e-13, + 2.72368311e+04, -39.2222668] + note: 'Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 406.008 + diameter: 5.795 + note: Epsilon & sigma estimated with Tc=527.28 K, Pc=39.36 bar (from + Joback method) + note: '[CH2]C=CC=C[CH2](117)' +- name: cC6H8-13(118) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1374.0, 5000.0] + data: + - [-9.28596, 0.0790151, -5.35608e-05, 1.65155e-08, -1.81087e-12, 1.03775e+04, + 64.4512] + - [18.0508, 0.0197853, -7.09477e-06, 1.1369e-09, -6.74331e-14, 544.318, + -83.8058] + note: 'Thermo library: JetSurF2.0' + transport: + model: gas + geometry: nonlinear + well-depth: 437.763 + diameter: 6.135 + note: Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from + Joback method) + note: cC6H8-13(118) +- name: C8H10O(119) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1143.86, 5000.0] + data: + - [0.730865472, 0.0586676694, -4.77466286e-06, -2.60504446e-08, 1.09744017e-11, + 9874.2113, 23.3559243] + - [14.1150967, 0.0403664379, -1.81523062e-05, 3.53056514e-09, -2.51918923e-13, + 4947.62785, -51.1649063] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + Estimated bicyclic component: + polycyclic(s2_4_5_ane) - ring(Tetrahydrofuran) - ring(Cyclobutane) + ring(2,3-Dihydrofuran) + ring(Cyclobutene) + transport: + model: gas + geometry: nonlinear + well-depth: 491.132 + diameter: 6.753 + note: Epsilon & sigma estimated with Tc=637.83 K, Pc=30.09 bar (from + Joback method) + note: CCC1C=C2OC=CC21(119) +- name: C6H8(120) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 982.46, 5000.0] + data: + - [2.05480921, 0.0286397006, 3.83663674e-05, -6.66297956e-08, 2.64360477e-11, + 2.60818017e+04, 17.9214575] + - [11.4504698, 0.0251393872, -9.35041629e-06, 1.75509978e-09, -1.27608191e-13, + 2.25583988e+04, -35.7768136] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- + CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + transport: + model: gas + geometry: nonlinear + well-depth: 413.101 + diameter: 5.831 + note: Epsilon & sigma estimated with Tc=536.50 K, Pc=39.31 bar (from + Joback method) + note: C=CC1C=CC1(120) +- name: C8H10O(121) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 943.92, 5000.0] + data: + - [0.884919116, 0.0396748312, 8.36301146e-05, -1.44037496e-07, 6.00209217e-11, + 1518.45086, 30.0442003] + - [22.0021623, 0.0231081359, -5.92386574e-06, 1.05613552e-09, -8.43092562e-14, + -5716.6887, -87.8233102] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 502.812 + diameter: 6.776 + note: Epsilon & sigma estimated with Tc=653.00 K, Pc=30.49 bar (from + Joback method) + note: CC=CC=C1CC=CO1(121) +- name: C6H8(122) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 941.21, 5000.0] + data: + - [1.3843356, 0.0414404627, 1.94312828e-05, -6.16723579e-08, 2.86519359e-11, + 1.76317437e+04, 19.3255527] + - [16.9617903, 0.0157224789, -4.10136391e-06, 6.95779347e-10, -5.2655742e-14, + 1.290624e+04, -64.4087581] + note: |- + Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsHH) + group(Cds-CdsHH) + transport: + model: gas + geometry: nonlinear + well-depth: 396.052 + diameter: 5.514 + note: Epsilon & sigma estimated with Tc=514.35 K, Pc=44.56 bar (from + Joback method) + note: C6H8(122) +- name: C7H8O(123) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 406.52, 3000.0] + data: + - [3.91245, 6.10783e-03, 2.2196e-04, -4.9083e-07, 3.52032e-10, -4264.17, + 12.4152] + - [-0.940128, 0.0656655, -4.13773e-05, 1.24912e-08, -1.44852e-12, -3967.23, + 30.2579] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 481.913 + diameter: 6.423 + note: Epsilon & sigma estimated with Tc=625.86 K, Pc=34.32 bar (from + Joback method) + note: CC=CC1=CC=CO1(123) +- name: C7H8O(124) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 924.79, 5000.0] + data: + - [0.0197764035, 0.072517168, -3.19097891e-05, -2.45349812e-08, 1.90256117e-11, + 2.9182856e+04, 27.5891505] + - [22.0368702, 0.0161704085, -3.5849474e-06, 5.11356961e-10, -3.58528046e-14, + 2.34478637e+04, -85.8989985] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds- + Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 499.159 + diameter: 6.657 + note: Epsilon & sigma estimated with Tc=648.26 K, Pc=31.92 bar (from + Joback method) + note: CC=C[C]=CC=C[O](124) +- name: C6H6O(125) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 543.76, 3000.0] + data: + - [3.92468, 4.43281e-03, 1.46128e-04, -2.63917e-07, 1.48889e-10, -3594.18, + 10.7036] + - [-0.943054, 0.0554485, -3.65534e-05, 1.14876e-08, -1.3774e-12, -3289.63, + 29.1546] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 497.116 + diameter: 6.218 + note: Epsilon & sigma estimated with Tc=645.61 K, Pc=39.01 bar (from + Joback method) + note: C=C1C=CC(=O)C1(125) +- name: C4H3O2(126) + composition: {C: 4, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 952.28, 5000.0] + data: + - [2.39592595, 0.0228705502, 2.27323624e-05, -5.10899502e-08, 2.24576358e-11, + -2498.43088, 18.1213653] + - [13.4350832, 7.51484562e-03, -1.93164945e-06, 3.76651239e-10, -3.22397539e-14, + -6007.11924, -41.9798315] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO) + transport: + model: gas + geometry: nonlinear + well-depth: 485.553 + diameter: 6.297 + note: Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from + Joback method) + note: OC1=CO[C]=C1(126) +- name: C5H5O3(127) + composition: {C: 5, H: 5, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 858.97, 5000.0] + data: + - [0.381256786, 0.087904066, -1.41270522e-04, 1.22767046e-07, -4.14689342e-11, + 5395.80674, 27.6965623] + - [9.02302669, 0.0315578142, -1.47527481e-05, 2.74789442e-09, -1.85524208e-13, + 4505.29622, -9.22307919] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 452.06 + diameter: 6.547 + note: Epsilon & sigma estimated with Tc=587.09 K, Pc=30.39 bar (from + Joback method) + note: C=CC(C=C=O)O[O](127) +- name: C4H4O2(128) + composition: {C: 4, H: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.19, 5000.0] + data: + - [2.18330074, 0.0211463262, 4.94959735e-05, -8.97264327e-08, 3.86227305e-11, + -3.13193166e+04, 15.7558536] + - [17.5546664, 3.42295273e-03, 8.96167193e-07, -1.70642292e-10, 3.12290854e-15, + -3.62943372e+04, -68.5997849] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 485.553 + diameter: 6.297 + note: Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from + Joback method) + note: OC1=COC=C1(128) +- name: C6H6O(129) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1576.18, 5000.0] + data: + - [1.49713546, 0.0499095718, -3.25917494e-05, 1.12628325e-08, -1.62369809e-12, + 2.2879159e+04, 24.9779011] + - [10.8098313, 0.0262759978, -1.01004446e-05, 1.74983502e-09, -1.14829626e-13, + 1.99434607e+04, -24.1877931] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 392.745 + diameter: 6.015 + note: Epsilon & sigma estimated with Tc=510.06 K, Pc=34.04 bar (from + Joback method) + note: '[CH2]C([CH2])=CC=C=O(129)' +- name: C7H8O(130) + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1302.69, 5000.0] + data: + - [0.999550368, 0.0571955653, -2.4803018e-05, -5.93967751e-10, 2.07149725e-12, + 3.52482502e+04, 36.5764366] + - [13.0193005, 0.0345252827, -1.50927159e-05, 2.82638597e-09, -1.94988601e-13, + 3.09086285e+04, -29.2269582] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C[C]CC1=CC=CO1(130) +- name: C6H6O(131) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1109.38, 5000.0] + data: + - [1.51544649, 0.0469655971, -2.2489074e-05, -1.35168145e-09, 3.01073491e-12, + 2.09281382e+04, 21.3551796] + - [11.4251121, 0.0244531307, -9.92181307e-06, 1.83603502e-09, -1.27834896e-13, + 1.79160291e+04, -31.1478257] + note: |- + Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) + transport: + model: gas + geometry: nonlinear + well-depth: 411.996 + diameter: 6.129 + note: Epsilon & sigma estimated with Tc=535.06 K, Pc=33.76 bar (from + Joback method) + note: O=C=CC=C1CC1(131) +- name: C7H8O3(132) + composition: {C: 7, H: 8, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 955.16, 5000.0] + data: + - [1.34346453, 0.0141459914, 1.7823665e-04, -2.4983037e-07, 9.78280669e-11, + -2.56792751e+04, 30.5616654] + - [27.2417892, 0.0181410704, -4.63388725e-06, 1.06498887e-09, -1.01668696e-13, + -3.57563143e+04, -120.046916] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclobutane) + ring(Cyclopentene) + transport: + model: gas + geometry: nonlinear + well-depth: 576.413 + diameter: 7.348 + note: Epsilon & sigma estimated with Tc=748.59 K, Pc=27.41 bar (from + Joback method) + note: O=C1OOC1C1CC=CC1(132) +- name: C6H6O(133) + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1032.77, 5000.0] + data: + - [2.18850568, 0.024020225, 5.12795267e-05, -7.59741515e-08, 2.78318982e-11, + 3.83451555e+04, 29.5435785] + - [11.3152301, 0.0283774391, -1.27172849e-05, 2.56205302e-09, -1.90155193e-13, + 3.43424435e+04, -25.0336407] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsCs) + group(Cds-CdsHH) + + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C=C1C[C]C(=O)C1(133) +- name: C7H8O3(134) + composition: {C: 7, H: 8, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1043.37, 5000.0] + data: + - [0.874982988, 0.0516707016, 2.12509927e-05, -5.73114577e-08, 2.30089253e-11, + -9919.61523, 34.5050548] + - [14.8061697, 0.0380084665, -1.62489244e-05, 3.16033329e-09, -2.29004473e-13, + -1.49901053e+04, -43.6637924] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentene) + radical(C=OCOJ) + radical(CCOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 630.297 + diameter: 7.948 + note: Epsilon & sigma estimated with Tc=818.57 K, Pc=23.68 bar (from + Joback method) + note: '[O]C(=O)C([O])C1CC=CC1(134)' +- name: CO2(135) + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 988.19, 5000.0] + data: + - [3.27789801, 2.75787862e-03, 7.12767997e-06, -1.07852054e-08, 4.14216844e-12, + -4.8475603e+04, 5.9785743] + - [4.55073003, 2.90725297e-03, -1.14641375e-06, 2.25793643e-10, -1.69522862e-14, + -4.89860166e+04, -1.45671816] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 195.201 + diameter: 3.941 + note: PrimaryTransportLibrary + note: CO2(135) +- name: C6H8O(136) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 992.31, 5000.0] + data: + - [1.97093684, 0.0285881351, 4.87080758e-05, -7.82470307e-08, 3.02203114e-11, + -1.07784975e+04, 21.3944742] + - [11.8023647, 0.0285449047, -1.10676577e-05, 2.1155311e-09, -1.54732642e-13, + -1.46786972e+04, -35.7812856] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds- + CdsCsH) + group(Cds-OdCsH) + ring(Cyclopentene) + transport: + model: gas + geometry: nonlinear + well-depth: 466.627 + diameter: 6.376 + note: Epsilon & sigma estimated with Tc=606.01 K, Pc=33.96 bar (from + Joback method) + note: O=CC1CC=CC1(136) +- name: C6H8O(137) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 415.01, 3000.0] + data: + - [3.94577, 3.48377e-03, 1.76294e-04, -3.35829e-07, 2.08503e-10, -1.42788e+04, + 12.5052] + - [-2.24759, 0.0632592, -4.00525e-05, 1.21819e-08, -1.42391e-12, -1.37654e+04, + 36.9293] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 454.209 + diameter: 6.248 + note: Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from + Joback method) + note: CCC1=CC=CO1(137) +- name: C6H8O(138) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 935.32, 5000.0] + data: + - [1.78967116, 0.0227900346, 9.03427196e-05, -1.41098034e-07, 5.79161312e-11, + -9545.30471, 19.2652601] + - [19.0616079, 0.0148119332, -2.52747355e-06, 4.11246522e-10, -3.81827829e-14, + -1.56582595e+04, -78.3133828] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 459.513 + diameter: 6.292 + note: Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from + Joback method) + note: CC=C1C=CCO1(138) +- name: C6H8O(139) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 964.35, 5000.0] + data: + - [0.917054661, 0.0588479234, -2.94686445e-05, -6.11153658e-09, 7.58125109e-12, + 7796.93542, 24.9738252] + - [14.0474483, 0.0248896778, -8.54241536e-06, 1.47056204e-09, -1.00235861e-13, + 4311.01858, -42.8395933] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 475.504 + diameter: 6.513 + note: Epsilon & sigma estimated with Tc=617.54 K, Pc=32.47 bar (from + Joback method) + note: '[CH2]C=CC([O])=CC(139)' +- name: C6H8O(140) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 953.26, 5000.0] + data: + - [1.10791146, 0.0439018448, 2.8271108e-05, -7.59591395e-08, 3.4214944e-11, + 5677.18408, 21.9460112] + - [19.5188662, 0.0156562378, -4.40076451e-06, 8.22350743e-10, -6.56910092e-14, + -59.6544207, -77.6745532] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 435.666 + diameter: 5.992 + note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from + Joback method) + note: C=CC1OC1=CC(140) +- name: C6H10(141) + composition: {C: 6, H: 10} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1277.66, 5000.0] + data: + - [1.34117453, 0.060373953, -4.36676183e-05, 1.74710429e-08, -3.04357911e-12, + 3.54796985e+04, 22.304177] + - [8.90571165, 0.0366915291, -1.58640068e-05, 2.96350369e-09, -2.04891764e-13, + 3.35467132e+04, -16.0438982] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + + group(CdJ2_singlet-Cds) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: '[C]=CCCCC(141)' +- name: C6H8O(142) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 928.77, 5000.0] + data: + - [0.892818212, 0.0423755523, 5.04270381e-05, -1.12856791e-07, 5.11155455e-11, + 4193.9161, 20.9922212] + - [24.8102708, 6.06123684e-03, 1.36367682e-06, -3.23101378e-10, 1.28164285e-14, + -3125.31801, -108.113763] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) + transport: + model: gas + geometry: nonlinear + well-depth: 435.666 + diameter: 5.992 + note: Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from + Joback method) + note: C=CC=C1OC1C(142) +- name: C8H10O(143) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 958.58, 3000.0] + data: + - [3.65213, 0.0444533, 2.90278e-05, -6.01486e-08, 2.37792e-11, -1.0362e+04, + 12.0397] + - [5.60775, 0.0600434, -3.25332e-05, 8.51279e-09, -8.68876e-13, -1.18282e+04, + -3.00409] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 502.558 + diameter: 6.717 + note: Epsilon & sigma estimated with Tc=652.67 K, Pc=31.28 bar (from + Joback method) + note: CC=CC1=CC=C(C)O1(143) +- name: C6H8O(144) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 995.47, 5000.0] + data: + - [1.18951672, 0.0514179397, -1.22916837e-05, -1.99431447e-08, 1.11973791e-11, + 5592.77342, 22.1965526] + - [13.1172456, 0.0266401045, -9.83936076e-06, 1.77623544e-09, -1.24219798e-13, + 2070.99591, -41.0549994] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + + group(Cds-CdsHH) + ring(cyclopropanone) + transport: + model: gas + geometry: nonlinear + well-depth: 468.106 + diameter: 6.092 + note: Epsilon & sigma estimated with Tc=607.93 K, Pc=39.06 bar (from + Joback method) + note: C=CC1C(=O)C1C(144) +- name: C8H10O(145) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 2551.18, 5000.0] + data: + - [1.06996909, 0.0677981412, -3.59166548e-05, 8.25485576e-09, -7.208884e-13, + 3.02087776e+04, 38.321264] + - [32.817254, 0.0200750956, -9.06469507e-06, 1.5535072e-09, -9.51169117e-14, + 1.3341883e+04, -145.883907] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(CsJ2_singlet-CsH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: C[C]CC1=CC=C(C)O1(145) +- name: C8H10O(146) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1592.14, 5000.0] + data: + - [0.146403401, 0.0746283121, -4.28014265e-05, 1.08457327e-08, -9.13917856e-13, + 2.0473349e+04, 27.7571379] + - [18.7302634, 0.0366647823, -1.52554068e-05, 2.75366561e-09, -1.83772243e-13, + 1.34498086e+04, -74.0152597] + note: 'Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P)' + transport: + model: gas + geometry: nonlinear + well-depth: 491.236 + diameter: 6.659 + note: Epsilon & sigma estimated with Tc=637.97 K, Pc=31.39 bar (from + Joback method) + note: '[CH2]C=CC(=O)C=C[CH]C(146)' +- name: H2O(147) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1130.25, 5000.0] + data: + - [4.05763677, -7.87946473e-04, 2.90880969e-06, -1.47523008e-09, 2.12859005e-13, + -3.02815867e+04, -0.311367464] + - [2.84324402, 2.75109591e-03, -7.81037318e-07, 1.07244983e-10, -5.79403178e-15, + -2.99586099e+04, 5.91045648] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 809.102 + diameter: 2.641 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: H2O(147) +- name: C4H3O2(148) + composition: {C: 4, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 574.73, 3000.0] + data: + - [4.13469, -0.0127046, 1.80134e-04, -3.19217e-07, 1.80384e-10, -1.92485e+04, + 10.4441] + - [1.43976, 0.035776, -2.39764e-05, 7.5349e-09, -8.94842e-13, -1.94297e+04, + 17.6821] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 485.598 + diameter: 6.097 + note: Epsilon & sigma estimated with Tc=630.65 K, Pc=40.41 bar (from + Joback method) + note: O=C1[CH]C=CO1(148) +- name: C2H4O1-2(149) + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 947.64, 5000.0] + data: + - [3.8562701, -8.52195982e-03, 7.25104436e-05, -8.56942553e-08, 3.15155828e-11, + -7474.04224, 7.20170911] + - [6.87426249, 8.7757457e-03, -2.41452883e-06, 4.63700228e-10, -3.81376999e-14, + -9394.70671, -14.3120175] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: C2H4O1-2(149) +- name: O(152) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.92302441e+04, 5.12616427] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.74791187e+04, -6.32199355] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: O(152) +- name: CH2CHO(193) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.37, 5000.0] + data: + - [3.51486709, 4.49290877e-03, 2.70701043e-05, -3.72717367e-08, 1.43008535e-11, + 808.796122, 8.86080936] + - [6.48044351, 7.73042681e-03, -2.53955879e-06, 4.69263847e-10, -3.50507282e-14, + -473.736868, -9.05372685] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CHO(193) +- name: O2CH2CHO(248) + composition: {C: 2, H: 3, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1433.51, 5000.0] + data: + - [2.29854123, 0.0327817796, -2.77435723e-05, 1.17558515e-08, -1.97284441e-12, + -1.14178278e+04, 17.2937216] + - [10.4205922, 0.0101179971, -4.02817842e-06, 7.2660675e-10, -4.9343152e-14, + -1.37463963e+04, -24.8153021] + note: 'Thermo library: DFT_QCI_thermo' + transport: + model: gas + geometry: nonlinear + well-depth: 446.453 + diameter: 5.934 + note: Epsilon & sigma estimated with Tc=579.81 K, Pc=40.31 bar (from + Joback method) + note: O2CH2CHO(248) +- name: C3H3(258) + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [10.0, 537.53, 3000.0] + data: + - [3.94764, 3.19149e-03, 5.64828e-05, -1.18956e-07, 7.50654e-11, 4.10223e+04, + 5.4829] + - [3.91782, 0.0150707, -9.19614e-06, 2.84527e-09, -3.46567e-13, 4.08571e+04, + 4.04168] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 252.0 + diameter: 4.76 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C3H3(258) +- name: CH3CHCHCHO(393) + composition: {C: 4, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1390.0, 5000.0] + data: + - [0.72685, 0.0438069, -3.21168e-05, 1.23414e-08, -1.96194e-12, -1.59649e+04, + 22.2277] + - [13.2324, 0.0141733, -4.87794e-06, 7.60568e-10, -4.42614e-14, -2.02868e+04, + -44.8217] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 405.526 + diameter: 5.533 + note: Epsilon & sigma estimated with Tc=526.66 K, Pc=45.16 bar (from + Joback method) + note: CH3CHCHCHO(393) +- name: CdCCdCCJ(485) + composition: {C: 5, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1386.0, 5000.0] + data: + - [-1.60087, 0.0538765, -3.96302e-05, 1.49599e-08, -2.31995e-12, 2.312e+04, + 33.5493] + - [14.7303, 0.0159031, -5.5773e-06, 8.80605e-10, -5.16964e-14, 1.74051e+04, + -54.2671] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 377.736 + diameter: 5.404 + note: Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from + Joback method) + note: CdCCdCCJ(485) +- name: C5H7(508) + composition: {C: 5, H: 7} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1377.0, 5000.0] + data: + - [-6.75118, 0.0606462, -4.0126e-05, 1.22052e-08, -1.3346e-12, 2.01365e+04, + 56.2695] + - [13.663, 0.0168061, -5.98747e-06, 9.55341e-10, -5.64952e-14, 1.27239e+04, + -54.6331] + note: 'Thermo library: CurranPentane' + transport: + model: gas + geometry: nonlinear + well-depth: 409.304 + diameter: 5.929 + note: Epsilon & sigma estimated with Tc=531.56 K, Pc=37.04 bar (from + Joback method) + note: C5H7(508) +- name: C8H11O(1536) + composition: {C: 8, H: 11, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 971.51, 5000.0] + data: + - [0.578924541, 0.0504286734, 4.8837663e-05, -1.02795208e-07, 4.34177467e-11, + 3856.83768, 23.8313889] + - [21.0566155, 0.027133793, -9.40581788e-06, 1.82095943e-09, -1.39273493e-13, + -3001.56802, -89.1896796] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - + ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(Cyclohexene) + ring(2,3-Dihydrofuran) + radical(CCsJOC(O)) + transport: + model: gas + geometry: nonlinear + well-depth: 499.935 + diameter: 7.081 + note: Epsilon & sigma estimated with Tc=649.27 K, Pc=26.57 bar (from + Joback method) + note: CC1CCC2=CC1[CH]O2(1536) +- name: C8H10O(1960) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 818.33, 3000.0] + data: + - [3.7437, 0.0332799, 7.58135e-05, -1.24901e-07, 5.3185e-11, -5168.03, + 13.228] + - [2.51122, 0.067574, -3.88659e-05, 1.07391e-08, -1.14967e-12, -5912.88, + 13.1434] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 490.836 + diameter: 6.697 + note: Epsilon & sigma estimated with Tc=637.45 K, Pc=30.83 bar (from + Joback method) + note: C=CC(C)C1=CC=CO1(1960) +- name: C6H7O3(2186) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1138.66, 5000.0] + data: + - [0.375349169, 0.0683640671, -4.08505473e-05, 5.24030922e-09, 2.22473023e-12, + -1536.8118, 31.5540321] + - [16.6867588, 0.0289193574, -1.24106295e-05, 2.36109617e-09, -1.66845982e-13, + -6408.96879, -54.3400265] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 536.614 + diameter: 7.145 + note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from + Joback method) + note: CC(OO)C1=[C]C=CO1(2186) +- name: C6H7O3(2187) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1322.28, 5000.0] + data: + - [0.665352774, 0.0632929535, -3.64106718e-05, 6.48038446e-09, 5.29311698e-13, + 3352.38206, 34.0622934] + - [16.1858304, 0.0297206399, -1.35024292e-05, 2.58205446e-09, -1.80286892e-13, + -1921.66102, -49.5732964] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO) + transport: + model: gas + geometry: nonlinear + well-depth: 536.614 + diameter: 7.145 + note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from + Joback method) + note: CC(OO)C1=CC=[C]O1(2187) +- name: C6H7O3(2188) + composition: {C: 6, H: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1138.66, 5000.0] + data: + - [0.375349169, 0.0683640671, -4.08505473e-05, 5.24030922e-09, 2.22473023e-12, + -1536.8118, 31.5540321] + - [16.6867588, 0.0289193574, -1.24106295e-05, 2.36109617e-09, -1.66845982e-13, + -6408.96879, -54.3400265] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 536.614 + diameter: 7.145 + note: Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from + Joback method) + note: CC(OO)C1=C[C]=CO1(2188) +- name: C8H11O2(2768) + composition: {C: 8, H: 11, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 1004.25, 3000.0] + data: + - [3.71895, 0.04884, 3.41209e-05, -6.66925e-08, 2.54081e-11, -3.54868e+04, + 15.1174] + - [7.50839, 0.0641397, -3.41287e-05, 8.75152e-09, -8.75443e-13, -3.77805e+04, + -10.8112] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 551.214 + diameter: 7.32 + note: Epsilon & sigma estimated with Tc=715.86 K, Pc=26.52 bar (from + Joback method) + note: CCCCC1=C[CH]C(=O)O1(2768) +- name: C2H2O(2806) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1030.78, 5000.0] + data: + - [3.44946292, 8.89167991e-03, 4.91254317e-06, -1.14992969e-08, 4.6225077e-12, + 1.93780737e+04, 9.99240802] + - [6.10653683, 6.25988513e-03, -2.43244492e-06, 4.78589072e-10, -3.54628287e-14, + 1.84223475e+04, -4.88585712] + note: 'Thermo library: DFT_QCI_thermo + radical(CJC=O) + radical(CsCJ=O)' + transport: + model: gas + geometry: nonlinear + well-depth: 358.493 + diameter: 5.031 + note: Epsilon & sigma estimated with Tc=465.58 K, Pc=53.12 bar (from + Joback method) + note: '[CH2][C]=O(2806)' +- name: C8H12O2(4987) + composition: {C: 8, H: 12, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1637.56, 5000.0] + data: + - [-0.465847915, 0.0902534256, -6.24035361e-05, 2.15336161e-08, -3.01980343e-12, + -2.99007578e+04, 36.8270954] + - [19.7206108, 0.040945106, -1.72375462e-05, 3.1462151e-09, -2.12686996e-13, + -3.65121064e+04, -70.5171343] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopropane) + transport: + model: gas + geometry: nonlinear + well-depth: 556.61 + diameter: 7.454 + note: Epsilon & sigma estimated with Tc=722.87 K, Pc=25.35 bar (from + Joback method) + note: CCC=CC(=O)C1CC1O(4987) +- name: C8H10O(5062) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1605.03, 5000.0] + data: + - [-0.0227265772, 0.0780950357, -5.48908952e-05, 1.96425627e-08, -2.85041788e-12, + 2.11439925e+04, 32.4218367] + - [17.8621568, 0.0335238945, -1.32372835e-05, 2.34164832e-09, -1.55678829e-13, + 1.54027161e+04, -62.3248631] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds- + CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cyclopropene) + transport: + model: gas + geometry: nonlinear + well-depth: 495.529 + diameter: 6.633 + note: Epsilon & sigma estimated with Tc=643.54 K, Pc=32.03 bar (from + Joback method) + note: CC=CCC1=CC1C=O(5062) +- name: C8H10O(5064) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 981.28, 5000.0] + data: + - [-0.405355976, 0.0820105175, -4.2256843e-05, -1.06061771e-08, 1.18028322e-11, + 3.32476866e+04, 34.819563] + - [21.0896875, 0.0275649077, -9.74247192e-06, 1.75737894e-09, -1.24756162e-13, + 2.7431952e+04, -76.613802] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- + CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) + transport: + model: gas + geometry: nonlinear + well-depth: 515.391 + diameter: 6.97 + note: Epsilon & sigma estimated with Tc=669.34 K, Pc=28.72 bar (from + Joback method) + note: CC=CC[C]=CC=C[O](5064) +- name: C8H10O(5303) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 978.07, 5000.0] + data: + - [0.980546731, 0.0443722492, 4.86218849e-05, -9.4784892e-08, 3.90404707e-11, + -6088.75864, 20.8907911] + - [18.0094016, 0.0288101545, -1.04505017e-05, 2.01150499e-09, -1.50904798e-13, + -1.20065981e+04, -74.1097082] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - + ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(2,3-Dihydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 501.033 + diameter: 6.86 + note: Epsilon & sigma estimated with Tc=650.69 K, Pc=29.28 bar (from + Joback method) + note: CC1C=CC2=CC1CO2(5303) +- name: C6H8(5358) + composition: {C: 6, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1000.18, 5000.0] + data: + - [1.54377741, 0.0438667516, -6.89087179e-06, -2.22179968e-08, 1.15421032e-11, + 2.46220531e+04, 9.26369552] + - [12.7795428, 0.0218216004, -8.15745747e-06, 1.50756892e-09, -1.07490996e-13, + 2.1229586e+04, -50.6679013] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + + group(Cd-(Cd)CddHH) + group(Cdd-CdsCds) + transport: + model: gas + geometry: nonlinear + well-depth: 407.734 + diameter: 5.691 + note: Epsilon & sigma estimated with Tc=529.53 K, Pc=41.73 bar (from + Joback method) + note: C=C=CC=CC(5358) +- name: C6H8O2(6303) + composition: {C: 6, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1010.61, 5000.0] + data: + - [1.11568261, 0.047315446, 1.69989815e-05, -5.36692481e-08, 2.28267116e-11, + 1.29404503e+04, 26.9713684] + - [15.3396168, 0.028822877, -1.16670408e-05, 2.25732795e-09, -1.65163523e-13, + 8134.87225, -51.3527315] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclobutane) + transport: + model: gas + geometry: nonlinear + well-depth: 480.976 + diameter: 6.503 + note: Epsilon & sigma estimated with Tc=624.64 K, Pc=32.99 bar (from + Joback method) + note: CC=CC=C1COO1(6303) +- name: C6H8O(6566) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [10.0, 387.5, 3000.0] + data: + - [3.94605, 3.61789e-03, 1.87232e-04, -3.77329e-07, 2.49636e-10, -1.51907e+04, + 12.2222] + - [-1.71502, 0.0620502, -3.89399e-05, 1.17537e-08, -1.36591e-12, -1.47519e+04, + 34.1671] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 492.192 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from + Joback method) + note: CC1C=CCC1=O(6566) +- name: C7H12O(8465) + composition: {C: 7, H: 12, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 897.74, 5000.0] + data: + - [0.938425916, 0.0752946509, -5.49538792e-05, 2.54426106e-08, -5.94471862e-12, + -2.38873237e+04, 28.2487342] + - [4.54503798, 0.0592247861, -2.81031375e-05, 5.50294693e-09, -3.91936425e-13, + -2.45348786e+04, 11.2380064] + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + transport: + model: gas + geometry: nonlinear + well-depth: 454.791 + diameter: 6.417 + note: Epsilon & sigma estimated with Tc=590.64 K, Pc=32.47 bar (from + Joback method) + note: C=CC(=O)CCCC(8465) +- name: C4H3O2(8497) + composition: {C: 4, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [10.0, 569.72, 3000.0] + data: + - [3.78208, 0.0187959, 3.83066e-05, -9.30716e-08, 5.65505e-11, -8925.07, + 10.9793] + - [3.58564, 0.0304106, -1.92225e-05, 5.78211e-09, -6.65856e-13, -9068.8, + 10.3587] + note: 'Thermo library: 2BF_thermo_wo_rotors' + transport: + model: gas + geometry: nonlinear + well-depth: 450.018 + diameter: 5.754 + note: Epsilon & sigma estimated with Tc=584.44 K, Pc=44.56 bar (from + Joback method) + note: O=[C]C=CC=O(8497) +- name: C6H8O(9892) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1004.56, 5000.0] + data: + - [2.28965494, 0.021889905, 6.09740829e-05, -8.56524056e-08, 3.14953651e-11, + -1.38943261e+04, 20.9780896] + - [9.73499298, 0.0317650935, -1.27844341e-05, 2.46015635e-09, -1.79202691e-13, + -1.73843129e+04, -24.9006256] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- + CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 492.192 + diameter: 6.392 + note: Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from + Joback method) + note: CC1CC=CC1=O(9892) +- name: C8H13O2(11842) + composition: {C: 8, H: 13, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1176.82, 5000.0] + data: + - [-1.43408067, 0.10380853, -7.54559384e-05, 2.28803954e-08, -1.4924048e-12, + -3.03365843e+04, 41.2674243] + - [23.6036353, 0.0378908837, -1.58897402e-05, 2.98921144e-09, -2.09646281e-13, + -3.75580622e+04, -89.246054] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- + Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + transport: + model: gas + geometry: nonlinear + well-depth: 540.725 + diameter: 7.499 + note: Epsilon & sigma estimated with Tc=702.24 K, Pc=24.19 bar (from + Joback method) + note: CCCCC(O)=CC[C]=O(11842) +- name: C7H13O(11849) + composition: {C: 7, H: 13, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 994.8, 5000.0] + data: + - [-0.49317305, 0.0840774778, -4.00507807e-05, -1.13748318e-08, 1.13431371e-11, + -1.94496855e+04, 32.8379258] + - [19.8970522, 0.0339085105, -1.23807765e-05, 2.23375665e-09, -1.56718015e-13, + -2.50809379e+04, -73.3400272] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + transport: + model: gas + geometry: nonlinear + well-depth: 482.62 + diameter: 6.967 + note: Epsilon & sigma estimated with Tc=626.78 K, Pc=26.93 bar (from + Joback method) + note: '[CH2]C=C(O)CCCC(11849)' +- name: C8H10O(12326) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1089.0, 5000.0] + data: + - [1.17904136, 0.0468380892, 3.27193833e-05, -6.03235043e-08, 2.16852169e-11, + 1.64334695e+04, 24.1862839] + - [10.6810287, 0.0490463028, -2.14381386e-05, 4.12323685e-09, -2.93524503e-13, + 1.21634794e+04, -32.5685917] + note: |- + Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cyclohexane) + radical(Allyl_T) + radical(Isobutyl) + transport: + model: gas + geometry: nonlinear + well-depth: 528.984 + diameter: 7.018 + note: Epsilon & sigma estimated with Tc=686.99 K, Pc=28.87 bar (from + Joback method) + note: '[CH2]C1CC(=O)C=C[C]1C(12326)' +- name: C6H8O(12677) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1023.01, 5000.0] + data: + - [1.82665839, 0.0357217901, 2.62934545e-05, -5.09893179e-08, 1.96231809e-11, + 2.29924149e+04, 32.0178493] + - [9.57301685, 0.0342084246, -1.36791586e-05, 2.55460809e-09, -1.80795407e-13, + 1.99017554e+04, -12.8894103] + note: |- + Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: CC1[C]CCC1=O(12677) +- name: C6H8O(12678) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1017.61, 5000.0] + data: + - [1.77897882, 0.0367231938, 2.43668388e-05, -4.99696377e-08, 1.95347973e-11, + 2.33888146e+04, 32.3304848] + - [9.925379, 0.0334764632, -1.32625777e-05, 2.46981699e-09, -1.74760426e-13, + 2.02409658e+04, -14.4338446] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: CC1C[C]CC1=O(12678) +- name: C6H8O(12833) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1015.49, 5000.0] + data: + - [1.80215024, 0.0359910089, 2.66267627e-05, -5.22824779e-08, 2.03355686e-11, + 2.71090277e+04, 32.9355698] + - [9.8952323, 0.0335610975, -1.32829658e-05, 2.47506011e-09, -1.75306511e-13, + 2.39469343e+04, -13.7094792] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: O=CC1C[C]CC1(12833) +- name: C8H10O(17477) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1063.8, 5000.0] + data: + - [1.26101131, 0.0402459984, 4.88150329e-05, -8.20194631e-08, 3.01851328e-11, + -1.01529686e+04, 25.5722397] + - [15.1540221, 0.0377318232, -1.77537777e-05, 3.63722662e-09, -2.70674562e-13, + -1.59224748e+04, -55.5371499] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs- + CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: + polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(Cyclohexene) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 509.869 + diameter: 6.945 + note: Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from + Joback method) + note: CC1CCC2=CC1=CO2(17477) +- name: C8H10O(17552) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 999.36, 5000.0] + data: + - [0.615682815, 0.0498415313, 4.41697737e-05, -9.42404887e-08, 3.8886248e-11, + -6398.65498, 23.0131799] + - [21.1517736, 0.0271833282, -1.11856938e-05, 2.30076488e-09, -1.77425697e-13, + -1.34764003e+04, -90.9236719] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs- + CsHHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: + polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(25dihydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 509.869 + diameter: 6.945 + note: Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from + Joback method) + note: CC1CC=C2C=C1CO2(17552) +- name: C8H10O(17651) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.76, 5000.0] + data: + - [0.545246348, 0.0556684638, 2.97722633e-05, -8.07369526e-08, 3.5729091e-11, + 7302.94438, 26.7276857] + - [18.3795243, 0.0311553436, -1.02609283e-05, 1.83174801e-09, -1.32120963e-13, + 1599.64205, -70.4950727] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds- + Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + + radical(C=C(C)OJ) + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 538.404 + diameter: 7.3 + note: Epsilon & sigma estimated with Tc=699.23 K, Pc=26.11 bar (from + Joback method) + note: '[CH2]C1=CC([O])=CCC1C(17651)' +- name: C8H10O(17671) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 998.3, 5000.0] + data: + - [0.878940948, 0.0500081804, 2.67361294e-05, -6.82673377e-08, 2.86864565e-11, + -6944.12977, 21.8675646] + - [16.6207679, 0.0314129779, -1.21567223e-05, 2.33705353e-09, -1.71707823e-13, + -1.23035366e+04, -65.1517515] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic + component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(2,3-Dihydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 518.651 + diameter: 7.029 + note: Epsilon & sigma estimated with Tc=673.57 K, Pc=28.17 bar (from + Joback method) + note: CC1=C2C=C(CC1)OC2(17671) +- name: C8H10O(17723) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 965.5, 5000.0] + data: + - [0.785579558, 0.0426546888, 7.94719199e-05, -1.35082253e-07, 5.4742696e-11, + 8832.68277, 22.8598795] + - [20.4909266, 0.0308363353, -1.06379467e-05, 2.03494747e-09, -1.54783696e-13, + 1773.30347, -88.3679396] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=C(C)OJ) + + radical(Allyl_T) + transport: + model: gas + geometry: nonlinear + well-depth: 533.535 + diameter: 7.273 + note: Epsilon & sigma estimated with Tc=692.90 K, Pc=26.16 bar (from + Joback method) + note: C=C1C=C([O])CC[C]1C(17723) +- name: C8H10O(17754) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1057.39, 5000.0] + data: + - [0.784155955, 0.0515400514, 2.42899772e-05, -6.25305366e-08, 2.48698236e-11, + -1746.62347, 24.5874509] + - [17.2209357, 0.0345908122, -1.58276973e-05, 3.21566119e-09, -2.38865469e-13, + -7751.14369, -67.584057] + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds- + Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: + polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(25dihydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 509.869 + diameter: 6.945 + note: Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from + Joback method) + note: CC1=CCC2C=C1CO2(17754) +- name: C4H3O4(17879) + composition: {C: 4, H: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 863.77, 5000.0] + data: + - [0.732546217, 0.0805714222, -1.3721074e-04, 1.22302171e-07, -4.18154345e-11, + -1.67324197e+04, 27.295149] + - [8.41043762, 0.0270639116, -1.31155946e-05, 2.46271254e-09, -1.66323174e-13, + -1.73890992e+04, -4.74516835] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-(Cdd-O2d)CsH) + + group(Cds-OdCsH) + missing(Cdd-CdO2d) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 477.693 + diameter: 6.669 + note: Epsilon & sigma estimated with Tc=620.38 K, Pc=30.39 bar (from + Joback method) + note: '[O]OC(C=O)C=C=O(17879)' +- name: C4H3O4(17912) + composition: {C: 4, H: 3, O: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 952.12, 5000.0] + data: + - [2.41051842, 5.68878011e-03, 1.19536584e-04, -1.66413993e-07, 6.5318311e-11, + -3.46751036e+04, 26.875463] + - [19.5779773, 8.01353914e-03, -1.41447778e-06, 4.0019632e-10, -4.63954055e-14, + -4.13186389e+04, -72.8260357] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) + + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCJCO) + transport: + model: gas + geometry: nonlinear + well-depth: 542.549 + diameter: 6.655 + note: Epsilon & sigma estimated with Tc=704.61 K, Pc=34.72 bar (from + Joback method) + note: O=CC1[CH]C(=O)OO1(17912) +- name: C8H10O(18188) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 940.56, 5000.0] + data: + - [1.02228975, 0.0378353566, 8.18630921e-05, -1.4022577e-07, 5.85234402e-11, + -6235.09504, 20.8042566] + - [21.1430411, 0.0224158558, -5.42077551e-06, 9.3768556e-10, -7.47838724e-14, + -1.31229487e+04, -91.5287237] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds- + Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: + polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(Tetrahydrofuran) + transport: + model: gas + geometry: nonlinear + well-depth: 509.869 + diameter: 6.945 + note: Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from + Joback method) + note: CC1=CC=C2CC1CO2(18188) +- name: C3H3O2(18249) + composition: {C: 3, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1010.03, 5000.0] + data: + - [2.26007795, 0.0274329318, 6.06789124e-06, -3.06806793e-08, 1.39063178e-11, + -1.65273151e+04, 14.9117841] + - [13.379157, 8.80837519e-03, -4.00901782e-06, 8.78059607e-10, -7.00094111e-14, + -2.00695655e+04, -45.2585796] + note: 'Thermo library: CurranPentane + radical(C=COJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 455.852 + diameter: 5.907 + note: Epsilon & sigma estimated with Tc=592.02 K, Pc=41.73 bar (from + Joback method) + note: '[O]C=CC=O(18249)' +- name: C3H3O2(18262) + composition: {C: 3, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 830.02, 5000.0] + data: + - [2.34841304, 0.0397440202, -5.83719544e-05, 4.99561418e-08, -1.71190657e-11, + -1.35139184e+04, 16.8707906] + - [5.81580258, 0.0174820449, -8.10685569e-06, 1.5246581e-09, -1.0431251e-13, + -1.38982682e+04, 1.94071749] + note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O)' + transport: + model: gas + geometry: nonlinear + well-depth: 422.357 + diameter: 5.583 + note: Epsilon & sigma estimated with Tc=548.52 K, Pc=45.78 bar (from + Joback method) + note: O=[C]CC=O(18262) +- name: C6H8O(18483) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1013.19, 5000.0] + data: + - [1.90573784, 0.0322964382, 3.44935426e-05, -6.09534915e-08, 2.34750884e-11, + -1.09148068e+04, 20.9615239] + - [10.8271317, 0.0304723433, -1.22491082e-05, 2.33557935e-09, -1.68556581e-13, + -1.44368085e+04, -30.655307] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + + group(Cds-OdCsH) + ring(Cyclopentene) + transport: + model: gas + geometry: nonlinear + well-depth: 466.627 + diameter: 6.376 + note: Epsilon & sigma estimated with Tc=606.01 K, Pc=33.96 bar (from + Joback method) + note: O=CC1C=CCC1(18483) +- name: C6H8O(18509) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 986.15, 5000.0] + data: + - [2.01978886, 0.0272546605, 5.60084363e-05, -8.53181901e-08, 3.2580297e-11, + 2.69256311e+04, 32.8900155] + - [10.9312746, 0.0315470684, -1.203072e-05, 2.26077939e-09, -1.63521308e-13, + 2.32016811e+04, -19.9482122] + note: |- + Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + + group(CsJ2_singlet-CsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 399.3 + diameter: 5.949 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: O=CC1[C]CCC1(18509) +- name: C6H8O2(19063) + composition: {C: 6, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1070.86, 5000.0] + data: + - [0.818911133, 0.0715967086, -6.58126859e-05, 3.43581084e-08, -7.55670573e-12, + 2240.28621, 29.2051952] + - [10.4987423, 0.0354399598, -1.51670263e-05, 2.82893596e-09, -1.96089396e-13, + 167.110189, -18.1572228] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 540.758 + diameter: 7.196 + note: Epsilon & sigma estimated with Tc=702.28 K, Pc=27.38 bar (from + Joback method) + note: CC=CC=C([O])C[O](19063) +- name: C6H8O2(19183) + composition: {C: 6, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 975.43, 5000.0] + data: + - [0.0968772754, 0.0746700233, -5.17403647e-05, 5.91146245e-09, 5.32881304e-12, + 2161.01047, 30.5411603] + - [19.1114191, 0.0212181605, -7.25297862e-06, 1.27958634e-09, -8.97604352e-14, + -2715.0473, -66.699872] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=C(C)OJ) + transport: + model: gas + geometry: nonlinear + well-depth: 534.138 + diameter: 7.161 + note: Epsilon & sigma estimated with Tc=693.69 K, Pc=27.44 bar (from + Joback method) + note: C=C([O])C=CC(C)[O](19183) +- name: C8H11O2(19522) + composition: {C: 8, H: 11, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1758.77, 5000.0] + data: + - [-0.389774792, 0.0856648654, -5.72721187e-05, 1.87180851e-08, -2.45662678e-12, + -1.15503253e+04, 37.4607537] + - [21.3899121, 0.0361302773, -1.50250337e-05, 2.70398931e-09, -1.80275072e-13, + -1.92113117e+04, -79.9104772] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopropane) + radical(CCJ(C)CO) + transport: + model: gas + geometry: nonlinear + well-depth: 556.61 + diameter: 7.454 + note: Epsilon & sigma estimated with Tc=722.87 K, Pc=25.35 bar (from + Joback method) + note: CCC=CC(=O)[C]1CC1O(19522) +- name: C8H11O2(19636) + composition: {C: 8, H: 11, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1384.32, 5000.0] + data: + - [-1.44739184, 0.104975527, -9.20495168e-05, 4.07443315e-08, -7.12240046e-12, + -2.11531516e+04, 38.2869647] + - [24.1941851, 0.0308845058, -1.1767607e-05, 2.08206654e-09, -1.40266794e-13, + -2.82524245e+04, -93.7578512] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + radical(C=C(C=O)CJ) + transport: + model: gas + geometry: nonlinear + well-depth: 556.88 + diameter: 7.355 + note: Epsilon & sigma estimated with Tc=723.22 K, Pc=26.41 bar (from + Joback method) + note: '[CH2]C(=CO)C(=O)C=CCC(19636)' +- name: C2H2O3(19920) + composition: {C: 2, H: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.78, 5000.0] + data: + - [3.37366489, -0.0119263593, 1.25419858e-04, -1.61019962e-07, 6.19636487e-11, + -3.00837738e+04, 12.9686761] + - [16.0490306, 2.92499246e-04, 1.6394083e-06, -1.77582174e-10, -4.77280263e-15, + -3.54254944e+04, -63.0404698] + note: 'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane)' + transport: + model: gas + geometry: nonlinear + well-depth: 462.939 + diameter: 5.822 + note: Epsilon & sigma estimated with Tc=601.22 K, Pc=44.27 bar (from + Joback method) + note: O=C1COO1(19920) +- name: C2H2O3(20260) + composition: {C: 2, H: 2, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 2170.09, 5000.0] + data: + - [3.56820006, 0.0180632118, -6.28906596e-06, -1.10000254e-10, 2.24554322e-13, + -1.43539183e+04, 13.8178251] + - [12.4020147, 8.68120599e-03, -4.57405285e-06, 8.28505807e-10, -5.23784923e-14, + -1.98128573e+04, -39.3882514] + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + + radical(CCOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 516.245 + diameter: 6.312 + note: Epsilon & sigma estimated with Tc=670.45 K, Pc=38.72 bar (from + Joback method) + note: '[O]CC([O])=O(20260)' +- name: C8H10O2(20303) + composition: {C: 8, H: 10, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 881.81, 5000.0] + data: + - [0.512422566, 0.0874802086, -7.54904777e-05, 3.97334867e-08, -9.9327048e-12, + -2.50178426e+04, 32.8668972] + - [6.24220869, 0.0614892693, -3.12788195e-05, 6.30866362e-09, -4.56537998e-13, + -2.60283624e+04, 5.94465756] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)(Cds- + Cds)) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsHH) + transport: + model: gas + geometry: nonlinear + well-depth: 525.958 + diameter: 6.825 + note: Epsilon & sigma estimated with Tc=683.06 K, Pc=31.21 bar (from + Joback method) + note: C=C(C=O)C(=O)C=CCC(20303) +- name: C8H10O(20567) + composition: {C: 8, H: 10, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 995.35, 5000.0] + data: + - [0.658405943, 0.0538036356, 2.66771182e-05, -7.13699743e-08, 3.02604042e-11, + -4455.29875, 30.0520466] + - [17.4950988, 0.0330754348, -1.28135624e-05, 2.45227962e-09, -1.79666012e-13, + -1.01318805e+04, -62.7755669] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 497.61 + diameter: 6.733 + note: Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from + Joback method) + note: CC=CCC1=COC=C1(20567) +- name: C6H6O2(21154) + composition: {C: 6, H: 6, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1201.09, 5000.0] + data: + - [1.377915, 0.0416313085, 1.80683242e-05, -4.70504994e-08, 1.68178507e-11, + -1.32519086e+04, 20.8316931] + - [19.7847934, 0.0253328583, -1.77783653e-05, 4.04065068e-09, -3.09373664e-13, + -2.09196346e+04, -84.8564816] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds- + CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - + ring(Tetrahydrofuran) - ring(Oxetane) + ring(Furan) + ring(Cyclobutene) + transport: + model: gas + geometry: nonlinear + well-depth: 489.142 + diameter: 6.447 + note: Epsilon & sigma estimated with Tc=635.25 K, Pc=34.44 bar (from + Joback method) + note: CC1OC2=C1OC=C2(21154) +- name: C6H6O2(21193) + composition: {C: 6, H: 6, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 934.33, 5000.0] + data: + - [1.28916006, 0.0396096663, 3.81883157e-05, -8.71863459e-08, 3.90226138e-11, + -5341.0052, 22.741198] + - [19.1052546, 0.014263483, -2.88032086e-06, 4.55157462e-10, -3.74139408e-14, + -1.08931137e+04, -73.8966335] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds- + Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(C=CCJ(O)C) + transport: + model: gas + geometry: nonlinear + well-depth: 526.878 + diameter: 6.946 + note: Epsilon & sigma estimated with Tc=684.26 K, Pc=29.67 bar (from + Joback method) + note: CC=C1O[CH]C=C1[O](21193) +- name: C6H6O2(21254) + composition: {C: 6, H: 6, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 962.25, 5000.0] + data: + - [0.864876823, 0.0528010396, -2.69109944e-06, -4.27473919e-08, 2.2239792e-11, + -2.56612578e+04, 22.5071339] + - [19.3643811, 0.0150017118, -4.72096509e-06, 8.88352242e-10, -6.85794622e-14, + -3.10317598e+04, -75.4368307] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Furan) + transport: + model: gas + geometry: nonlinear + well-depth: 522.79 + diameter: 6.689 + note: Epsilon & sigma estimated with Tc=678.95 K, Pc=32.95 bar (from + Joback method) + note: C=CC1=C(O)C=CO1(21254) +- name: C6H6O2(21490) + composition: {C: 6, H: 6, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 924.22, 5000.0] + data: + - [0.564277074, 0.0509146106, 2.96553787e-05, -9.49245605e-08, 4.57552987e-11, + -6804.08761, 16.1954033] + - [26.1211733, 4.05713326e-03, 2.23523921e-06, -5.09929736e-10, 2.73988417e-14, + -1.42509147e+04, -119.818051] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + transport: + model: gas + geometry: nonlinear + well-depth: 537.492 + diameter: 6.931 + note: Epsilon & sigma estimated with Tc=698.04 K, Pc=30.46 bar (from + Joback method) + note: OC1=C=CCOC=C1(21490) +- name: C6H6O2(21493) + composition: {C: 6, H: 6, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1138.7, 5000.0] + data: + - [0.211019609, 0.079746634, -8.4462513e-05, 4.57825709e-08, -9.80202376e-12, + 4657.65492, 26.8768734] + - [16.4995583, 0.02252833, -9.08893964e-06, 1.65391377e-09, -1.13589756e-13, + 948.12178, -53.821502] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- + Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) + transport: + model: gas + geometry: nonlinear + well-depth: 517.365 + diameter: 6.724 + note: Epsilon & sigma estimated with Tc=671.90 K, Pc=32.1 bar (from + Joback method) + note: '[CH2]C=[C]C(O)=CC=O(21493)' +- name: C8H10O2(23484) + composition: {C: 8, H: 10, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1012.51, 5000.0] + data: + - [0.655880989, 0.0578484888, 1.21955169e-06, -4.13409466e-08, 1.92253374e-11, + -2.93044859e+04, 28.9456572] + - [16.5105047, 0.0310007144, -1.20233703e-05, 2.28624647e-09, -1.65715127e-13, + -3.4349503e+04, -56.799603] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds- + Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 557.32 + diameter: 7.133 + note: Epsilon & sigma estimated with Tc=723.79 K, Pc=28.97 bar (from + Joback method) + note: CCCC=C1C=CC(=O)O1(23484) +- name: C8H10O2(23567) + composition: {C: 8, H: 10, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1001.32, 5000.0] + data: + - [0.441784999, 0.0521448265, 5.42956851e-05, -1.05996903e-07, 4.27468276e-11, + -3.49950256e+04, 30.2746712] + - [20.7207272, 0.0345205357, -1.42551457e-05, 2.86219076e-09, -2.16086234e-13, + -4.22337361e+04, -83.4532286] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 562.474 + diameter: 7.176 + note: Epsilon & sigma estimated with Tc=730.49 K, Pc=28.72 bar (from + Joback method) + note: CCC=CC1=CCC(=O)O1(23567) +- name: C8H10O2(23624) + composition: {C: 8, H: 10, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 992.91, 5000.0] + data: + - [0.249181734, 0.0623865973, 1.742736e-05, -6.6346494e-08, 2.92807645e-11, + -3.59535272e+04, 31.554356] + - [18.7240487, 0.0354099763, -1.35030307e-05, 2.55191706e-09, -1.85519112e-13, + -4.19612995e+04, -69.2232537] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 567.701 + diameter: 7.218 + note: Epsilon & sigma estimated with Tc=737.27 K, Pc=28.47 bar (from + Joback method) + note: CC=CC=C1CCC(=O)O1(23624) +- name: C8H10O2(23786) + composition: {C: 8, H: 10, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1075.76, 5000.0] + data: + - [0.769415189, 0.0566894976, 1.30590861e-05, -4.47749547e-08, 1.75368646e-11, + -2.60353106e+04, 26.9029048] + - [11.8713797, 0.0478906729, -1.99635994e-05, 3.75779685e-09, -2.64724182e-13, + -3.03033933e+04, -36.2039872] + note: |- + Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + polycyclic(s1_4_5_ene_6) + transport: + model: gas + geometry: nonlinear + well-depth: 569.54 + diameter: 7.474 + note: Epsilon & sigma estimated with Tc=739.66 K, Pc=25.74 bar (from + Joback method) + note: CC1C=CC12CCC(=O)O2(23786) +- name: C8H9O2(23810) + composition: {C: 8, H: 9, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 969.93, 5000.0] + data: + - [0.544396463, 0.0533165233, 4.1219755e-05, -9.29333554e-08, 3.95462207e-11, + -2.17627576e+04, 32.0518543] + - [19.2471778, 0.0316944176, -1.11852446e-05, 2.08965008e-09, -1.54097312e-13, + -2.80018528e+04, -71.0670445] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + + radical(C=CC=CCJ) + transport: + model: gas + geometry: nonlinear + well-depth: 567.701 + diameter: 7.218 + note: Epsilon & sigma estimated with Tc=737.27 K, Pc=28.47 bar (from + Joback method) + note: '[CH2]C=CC=C1CCC(=O)O1(23810)' +- name: C8H9O2(24354) + composition: {C: 8, H: 9, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 580.91, 5000.0] + data: + - [0.0446860482, 0.0975937244, -1.04969435e-04, 5.28140312e-08, -2.10678131e-12, + -5491.22504, 34.7456898] + - [8.84074969, 0.0518226596, -2.4987936e-05, 4.87187028e-09, -3.44145525e-13, + -6762.82744, -5.06141777] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds- + Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + transport: + model: gas + geometry: nonlinear + well-depth: 523.247 + diameter: 6.801 + note: Epsilon & sigma estimated with Tc=679.54 K, Pc=31.39 bar (from + Joback method) + note: C=CC=CC(=O)CC[C]=O(24354) +- name: C6H8O(24606) + composition: {C: 6, H: 8, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1045.38, 5000.0] + data: + - [2.29161396, 0.0250054672, 4.54924123e-05, -6.4758951e-08, 2.29265931e-11, + -1.55575199e+04, 20.9145026] + - [7.9157512, 0.0352920271, -1.49059505e-05, 2.86323118e-09, -2.05300778e-13, + -1.84713462e+04, -14.7808232] + note: |- + Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 501.143 + diameter: 6.476 + note: Epsilon & sigma estimated with Tc=650.83 K, Pc=34.81 bar (from + Joback method) + note: CC1=CCCC1=O(24606) +- name: C8H8O2(24655) + composition: {C: 8, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 977.69, 5000.0] + data: + - [0.478507677, 0.0487752065, 6.07022282e-05, -1.19366171e-07, 4.97115828e-11, + -2.17104753e+04, 28.057816] + - [23.8847644, 0.0235484785, -8.80993219e-06, 1.82234807e-09, -1.45135583e-13, + -2.96584385e+04, -101.576068] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 563.905 + diameter: 6.959 + note: Epsilon & sigma estimated with Tc=732.34 K, Pc=31.56 bar (from + Joback method) + note: C=CC=CC1=CCC(=O)O1(24655) +- name: C8H8O2(25035) + composition: {C: 8, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1163.49, 5000.0] + data: + - [0.533314167, 0.0638833058, -1.84202e-05, -1.37123972e-08, 7.22295655e-12, + -1.1276448e+04, 23.5920084] + - [14.7058141, 0.039086256, -1.72985369e-05, 3.32004087e-09, -2.34683123e-13, + -1.61938752e+04, -53.8878935] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + Estimated bicyclic + component: polycyclic(s2_4_5_ane) - ring(Tetrahydrofuran) - ring(Cyclobutane) + ring(Tetrahydrofuran) + ring(Cyclobutene) + transport: + model: gas + geometry: nonlinear + well-depth: 557.59 + diameter: 6.985 + note: Epsilon & sigma estimated with Tc=724.14 K, Pc=30.86 bar (from + Joback method) + note: C=CC1C=C2OC(=O)CC21(25035) +- name: C8H8O2(25070) + composition: {C: 8, H: 8, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 992.08, 5000.0] + data: + - [0.982362606, 0.049743681, 1.19542224e-05, -5.23655921e-08, 2.35842293e-11, + -1.37938961e+04, 28.2741289] + - [17.0592003, 0.0242832888, -9.06226522e-06, 1.74870385e-09, -1.30044374e-13, + -1.8920761e+04, -58.9216256] + note: |- + Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cyclopentane) + transport: + model: gas + geometry: nonlinear + well-depth: 558.638 + diameter: 6.917 + note: Epsilon & sigma estimated with Tc=725.50 K, Pc=31.85 bar (from + Joback method) + note: C=CCC=C1C=CC(=O)O1(25070) +- name: C7H13O3(27431) + composition: {C: 7, H: 13, O: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 994.25, 5000.0] + data: + - [-1.96688335, 0.116459011, -9.47278002e-05, 2.84100561e-08, 6.44750899e-13, + -2.98551887e+04, 41.2661926] + - [26.286916, 0.0319775192, -1.13070702e-05, 2.00078248e-09, -1.3901894e-13, + -3.691608e+04, -102.133979] + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + transport: + model: gas + geometry: nonlinear + well-depth: 559.798 + diameter: 7.835 + note: Epsilon & sigma estimated with Tc=727.01 K, Pc=21.96 bar (from + Joback method) + note: C=CC(O)(CCCC)O[O](27431) + +reactions: +- equation: 2BF_radical_1(4) <=> 2BF_radical_3(8) # Reaction 1 + rate-constant: {A: 5.68355e-13, b: 7.079, Ea: 18.645} + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); +- equation: 2BF_radical_0(2) <=> 2BF_radical_3(8) # Reaction 2 + rate-constant: {A: 0.247407, b: 3.545, Ea: 9.783} + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); +- equation: 2BF_radical_1(4) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 3 + rate-constant: {A: 5.93909e-03, b: 3.901, Ea: 2.693} + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_1(4) # Reaction 4 + rate-constant: {A: 1.70942e+05, b: 1.743, Ea: 2.469} + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: 2BF_kinetics_w_rotors + Flux pairs: C8H11O(10), 2BF_radical_1(4); +- equation: O2(16) + 2BF(1) <=> hydroperoxyl(17) + 2BF_radical_3(8) # Reaction 5 + rate-constant: {A: 2.10782, b: 3.627, Ea: 33.408} + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: 2BF_H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); +- equation: O2(16) + H(19) + H(19) <=> OH(18) + OH(18) # Reaction 6 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH(18); H(19), OH(18); H(19), OH(18); +- equation: O2(16) + H(19) (+M) <=> hydroperoxyl(17) (+M) # Reaction 7 + type: falloff + low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} + efficiencies: {H2O(147): 16.6, CO2(135): 3.61, H2(63): 1.5} + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H(19), hydroperoxyl(17); +- equation: H(19) + hydroperoxyl(17) <=> OH(18) + OH(18) # Reaction 8 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), OH(18); H(19), OH(18); +- equation: 2BF_radical_2(6) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 9 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_2(6) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 10 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 11 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 12 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 13 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 14 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 15 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_3(8) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 16 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 17 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 18 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: 2BF_radical_0(2) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 19 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 20 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 21 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(10) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 22 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 23 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 24 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(12) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 25 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 26 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 27 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #27; RMG #27 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C8H11O(14) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 28 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #28; RMG #28 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 29 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #29; RMG #29 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> O2(16) + 2BF(1) # Reaction 30 + rate-constant: {A: 0.0275906, b: 3.802, Ea: 6.324} + note: |- + Reaction index: Chemkin #30; RMG #30 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> O2(16) + 2BF(1) # Reaction 31 + rate-constant: {A: 0.0275906, b: 3.802, Ea: 6.324} + note: |- + Reaction index: Chemkin #31; RMG #31 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_1(4), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> O2(16) + 2BF(1) # Reaction 32 + rate-constant: {A: 3.06232, b: 3.295, Ea: 9.354} + note: |- + Reaction index: Chemkin #32; RMG #32 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(10) <=> O2(16) + 2BF(1) # Reaction 33 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #33; RMG #33 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(12) <=> O2(16) + 2BF(1) # Reaction 34 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #34; RMG #34 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(14) <=> O2(16) + 2BF(1) # Reaction 35 + rate-constant: {A: 0.0541243, b: 4.061, Ea: 4.314} + note: |- + Reaction index: Chemkin #35; RMG #35 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: 2BF(1) <=> H(19) + 2BF_radical_2(6) # Reaction 36 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.84, 0.3079, -0.07393, 2.309e-03] + - [30.47, 0.5375, -0.1188, -1.324e-03] + - [-0.2698, 0.3606, -0.05936, -0.01014] + - [-0.1763, 0.1772, -6.979e-03, -0.01332] + - [-0.07517, 0.04942, 0.01901, -9.732e-03] + - [-0.01885, -9.122e-03, 0.02073, -3.483e-03] + note: |- + Reaction index: Chemkin #36; RMG #36 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_2(6); +- equation: 2BF(1) <=> H(19) + 2BF_radical_1(4) # Reaction 37 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.36, 0.2986, -0.07194, 2.195e-03] + - [30.03, 0.525, -0.1174, -8.25e-04] + - [-0.2584, 0.3573, -0.06083, -9.303e-03] + - [-0.1664, 0.1796, -9.262e-03, -0.01284] + - [-0.0727, 0.0532, 0.01748, -9.781e-03] + - [-0.01912, -6.565e-03, 0.02031, -3.813e-03] + note: |- + Reaction index: Chemkin #37; RMG #37 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_1(4); +- equation: 2BF(1) <=> H(19) + 2BF_radical_3(8) # Reaction 38 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.57, 0.2082, -0.05365, 2.115e-03] + - [25.63, 0.3821, -0.09495, 2.154e-03] + - [-0.1903, 0.2931, -0.06403, -2.535e-03] + - [-0.1572, 0.1834, -0.02861, -6.562e-03] + - [-0.09178, 0.08755, -1.959e-03, -7.53e-03] + - [-0.03991, 0.02546, 0.01018, -5.416e-03] + note: |- + Reaction index: Chemkin #38; RMG #38 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_3(8); +- equation: 2BF(1) <=> H(19) + 2BF_radical_0(2) # Reaction 39 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.75, 0.326, -0.07767, 2.523e-03] + - [30.97, 0.5601, -0.1205, -2.531e-03] + - [-0.2828, 0.3663, -0.05628, -0.01168] + - [-0.1786, 0.1727, -2.865e-03, -0.01405] + - [-0.07348, 0.0427, 0.0216, -9.527e-03] + - [-0.01583, -0.01363, 0.02135, -2.841e-03] + note: |- + Reaction index: Chemkin #39; RMG #39 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), 2BF_radical_0(2); +- equation: 2BF(1) <=> H(19) + C8H11O(10) # Reaction 40 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.91, 1.075, -0.2368, -9.083e-03] + - [37.09, -0.03504, 0.03017, 8.231e-03] + - [-0.5453, 0.5125, -5.388e-03, -0.0429] + - [-0.1683, 0.1369, -0.01113, -4.877e-03] + - [-0.043, -0.02233, 0.03694, -2.725e-04] + - [-2.737e-03, -0.03227, 0.02041, -6.346e-04] + note: |- + Reaction index: Chemkin #40; RMG #40 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), C8H11O(10); +- equation: 2BF(1) <=> H(19) + C8H11O(12) # Reaction 41 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.22, 1.065, -0.237, -8.29e-03] + - [37.21, -0.02674, 0.03155, 7.313e-03] + - [-0.5057, 0.5134, -7.833e-03, -0.04273] + - [-0.1579, 0.1354, -0.01044, -4.544e-03] + - [-0.04025, -0.02177, 0.03728, -7.171e-04] + - [-1.789e-03, -0.03193, 0.02017, -5.826e-04] + note: |- + Reaction index: Chemkin #41; RMG #41 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), C8H11O(12); +- equation: 2BF(1) <=> H(19) + C8H11O(14) # Reaction 42 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.22, 0.9986, -0.278, -0.02871] + - [37.24, 0.01839, 0.05901, 0.01999] + - [-0.4886, 0.5296, 1.804e-03, -0.03711] + - [-0.1554, 0.1379, -8.077e-03, -3.28e-03] + - [-0.04337, -0.02657, 0.03421, -2.363e-03] + - [-3.918e-03, -0.03531, 0.01778, -1.69e-03] + note: |- + Reaction index: Chemkin #42; RMG #42 + Library reaction: restart + Flux pairs: 2BF(1), H(19); 2BF(1), C8H11O(14); +- equation: C8H12O(23) <=> 2BF(1) # Reaction 43 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.219, 2.48, -0.03922, 5.141e-04] + - [-1.778, 0.816, -0.05194, -1.935e-03] + - [-1.09, 0.4835, -2.137e-04, -5.642e-03] + - [-0.5926, 0.1641, 0.02993, -3.798e-03] + - [-0.2431, -0.01313, 0.02474, 1.17e-03] + - [-0.06164, -0.05227, 5.431e-03, 3.271e-03] + note: |- + Reaction index: Chemkin #43; RMG #43 + Library reaction: restart + Flux pairs: C8H12O(23), 2BF(1); +- equation: NC3H7(24) + C5H5O(25) <=> 2BF(1) # Reaction 44 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.45, 0.4006, -0.03273, -6.472e-05] + - [-1.251, 0.6996, -0.04805, -1.662e-03] + - [-0.9025, 0.4552, -0.01099, -3.887e-03] + - [-0.5407, 0.1977, 0.01665, -3.268e-03] + - [-0.2529, 0.02859, 0.02049, -1.139e-04] + - [-0.08358, -0.03236, 8.955e-03, 2.239e-03] + note: |- + Reaction index: Chemkin #44; RMG #44 + Library reaction: restart + Flux pairs: NC3H7(24), 2BF(1); C5H5O(25), 2BF(1); +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 45 + rate-constant: {A: 2.16387e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #45; RMG #45 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 46 + rate-constant: {A: 2.16387e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #46; RMG #46 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 47 + rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} + note: |- + Reaction index: Chemkin #47; RMG #47 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 48 + rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} + note: |- + Reaction index: Chemkin #48; RMG #48 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_0(2); + Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 49 + rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} + note: |- + Reaction index: Chemkin #49; RMG #49 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_0(2); + Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 50 + rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} + note: |- + Reaction index: Chemkin #50; RMG #50 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_0(2); + Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 51 + rate-constant: {A: 2.57375e-03, b: 4.29, Ea: 7.713} + note: |- + Reaction index: Chemkin #51; RMG #51 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 52 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.287} + note: |- + Reaction index: Chemkin #52; RMG #52 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 53 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.287} + note: |- + Reaction index: Chemkin #53; RMG #53 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 54 + rate-constant: {A: 0.0106757, b: 4.302, Ea: 4.423} + note: |- + Reaction index: Chemkin #54; RMG #54 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_1(4); + Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 55 + rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} + note: |- + Reaction index: Chemkin #55; RMG #55 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 56 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.287} + note: |- + Reaction index: Chemkin #56; RMG #56 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 57 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.287} + note: |- + Reaction index: Chemkin #57; RMG #57 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 58 + rate-constant: {A: 0.0106757, b: 4.302, Ea: 4.423} + note: |- + Reaction index: Chemkin #58; RMG #58 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_2(6); + Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(10) + 2BF(1) # Reaction 59 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.657} + note: |- + Reaction index: Chemkin #59; RMG #59 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(10); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(12) + 2BF(1) # Reaction 60 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.529} + note: |- + Reaction index: Chemkin #60; RMG #60 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(12); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 61 + rate-constant: {A: 6.90841e-03, b: 4.34, Ea: -0.244} + note: |- + Reaction index: Chemkin #61; RMG #61 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_3(8); + Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O2(16) + PB8(20) <=> hydroperoxyl(17) + 2BF(1) # Reaction 62 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.063} + note: |- + Reaction index: Chemkin #62; RMG #62 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + PB9(21) <=> hydroperoxyl(17) + 2BF(1) # Reaction 63 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #63; RMG #63 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + PB10(22) <=> hydroperoxyl(17) + 2BF(1) # Reaction 64 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #64; RMG #64 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_0(2) <=> 2BF_radical_1(4) # Reaction 65 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.255, 1.863, -0.3998, 0.01089] + - [10.22, 0.9607, 0.08528, -0.0537] + - [-0.487, 0.3649, 0.01362, 6.398e-03] + - [-0.331, 0.2105, 7.99e-03, -9.049e-03] + - [-0.1983, 0.09352, 0.02862, -0.0106] + - [-0.08485, 0.01281, 0.0234, -2.85e-03] + note: |- + Reaction index: Chemkin #65; RMG #65 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); +- equation: 2BF_radical_0(2) <=> 2BF_radical_2(6) # Reaction 66 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.911, 0.828, -0.1535, -0.01127] + - [9.636, 1.085, -0.05936, 0.04414] + - [-0.3705, 0.5569, -0.1052, -0.01397] + - [-0.4056, 0.2682, -0.03345, -4.495e-03] + - [-0.2214, 0.1402, 7.456e-03, -0.01529] + - [-0.08022, 0.05981, 0.01667, -0.01855] + note: |- + Reaction index: Chemkin #66; RMG #66 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); +- equation: C8H11O(10) <=> 2BF_radical_0(2) # Reaction 67 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.333, 1.771, -0.4269, 0.03452] + - [0.6638, 1.226, 0.03819, -0.08972] + - [-0.6279, 0.4305, 0.07113, -0.0234] + - [-0.2438, 0.1005, 0.03167, 4.36e-04] + - [-0.06842, -0.01118, 0.01802, 7.972e-04] + - [-0.02811, -9.046e-03, 0.01144, -1.298e-03] + note: |- + Reaction index: Chemkin #67; RMG #67 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF_radical_0(2); +- equation: C8H11O(14) <=> 2BF_radical_0(2) # Reaction 68 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5378, 1.005, -0.3286, -0.02184] + - [7.647, 1.4, -0.2627, -0.01808] + - [-0.2359, 0.3236, 0.1114, -0.02404] + - [-0.4068, 0.3551, 0.0641, -0.04712] + - [-0.1927, 0.1214, -2.025e-04, 0.01168] + - [-0.07671, 2.743e-03, 0.02547, 7.128e-03] + note: |- + Reaction index: Chemkin #68; RMG #68 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_0(2); +- equation: C8H11O(12) <=> 2BF_radical_0(2) # Reaction 69 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.927, 1.194, -0.641, -0.01017] + - [3.066, 1.493, 0.1352, -0.0691] + - [-0.5945, 0.5046, 0.09146, -0.0225] + - [-0.31, 0.1335, 0.02271, -5.75e-03] + - [-0.1566, 0.02135, 0.01958, -1.611e-03] + - [-0.0588, 1.859e-03, 0.02317, 4.139e-04] + note: |- + Reaction index: Chemkin #69; RMG #69 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_0(2); +- equation: 2BF_radical_2(6) <=> 2BF_radical_1(4) # Reaction 70 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.185, 2.259, -0.08725, -0.03808] + - [10.97, 0.6522, 1.311e-03, 0.02897] + - [-0.5226, 0.2605, -0.0389, 0.03798] + - [-0.4026, 0.1833, -0.02108, 0.01036] + - [-0.246, 0.1269, -2.067e-03, -0.01255] + - [-0.09878, 0.04635, 3.889e-03, -0.01353] + note: |- + Reaction index: Chemkin #70; RMG #70 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); +- equation: C8H11O(14) <=> 2BF_radical_1(4) # Reaction 71 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.681, 1.549, -0.3077, -7.56e-03] + - [3.845, 0.9637, 0.03557, -0.02817] + - [-0.5106, 0.3471, 0.01023, 0.01859] + - [-0.343, 0.2181, -5.609e-03, -1.534e-03] + - [-0.2247, 0.1347, 4.978e-03, -7.801e-03] + - [-0.1108, 0.05076, 8.021e-03, -3.884e-03] + note: |- + Reaction index: Chemkin #71; RMG #71 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_1(4); +- equation: C8H11O(12) <=> 2BF_radical_1(4) # Reaction 72 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6766, 1.388, -0.5706, -0.01993] + - [4.373, 1.867, 0.1782, -0.07323] + - [-0.2178, 0.2496, 0.1206, 0.02496] + - [-0.03849, 0.1101, 0.04003, 5.846e-03] + - [-0.06639, 0.07784, 0.03359, -1.259e-03] + - [-0.06471, -1.369e-03, 0.01864, 1.906e-03] + note: |- + Reaction index: Chemkin #72; RMG #72 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_1(4); +- equation: 2BF_radical_2(6) <=> 2BF_radical_3(8) # Reaction 73 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6773, 1.003, 0.07187, -0.05039] + - [7.28, 0.344, -0.1424, 0.07493] + - [-0.3307, 0.3727, -0.1278, 0.0136] + - [-0.2857, 0.2621, -0.0549, -5.271e-03] + - [-0.1654, 0.1565, -0.02147, -0.019] + - [-0.07279, 0.07423, -1.731e-03, -0.01731] + note: |- + Reaction index: Chemkin #73; RMG #73 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_2(6) # Reaction 74 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.122, 2.297, -0.1013, -0.05632] + - [2.985, 0.5994, 0.01846, 0.05219] + - [-0.4941, 0.3423, -0.03696, 0.02859] + - [-0.289, 0.1323, -0.03493, 0.01533] + - [-0.1326, 0.07344, -0.02464, -0.01291] + - [-0.06346, 0.05177, -2.288e-03, -0.02134] + note: |- + Reaction index: Chemkin #74; RMG #74 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF_radical_2(6); +- equation: C8H11O(14) <=> 2BF_radical_2(6) # Reaction 75 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.984, 1.083, 0.087, -0.0197] + - [3.318, 0.4965, -0.1964, 0.06926] + - [-0.3948, 0.4625, -0.1227, 5.936e-03] + - [-0.356, 0.3021, -0.0383, -8.428e-03] + - [-0.2158, 0.179, -6.988e-03, -0.01929] + - [-0.1009, 0.08214, 7.566e-03, -0.01563] + note: |- + Reaction index: Chemkin #75; RMG #75 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_2(6); +- equation: C8H11O(12) <=> 2BF_radical_2(6) # Reaction 76 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.961, 1.065, -0.1168, -0.05922] + - [4.036, 1.586, -0.1172, 0.03205] + - [-0.3847, 0.4292, -6.57e-03, 0.01691] + - [-0.2621, 0.08612, -0.01729, 0.01414] + - [-0.1891, 0.0816, -9.964e-03, -0.01292] + - [-0.1038, 0.06224, 7.023e-03, -0.01596] + note: |- + Reaction index: Chemkin #76; RMG #76 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_2(6); +- equation: C8H11O(10) <=> 2BF_radical_3(8) # Reaction 77 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.131, 0.7301, -0.1421, -0.05183] + - [4.82, 1.126, -0.0965, 0.06232] + - [-0.03398, 0.644, -0.0962, 8.841e-03] + - [-0.1337, 0.264, -0.02961, -0.01092] + - [-0.1148, 0.1005, 4.882e-03, -0.02332] + - [-0.1003, 0.04545, 0.01693, -0.01585] + note: |- + Reaction index: Chemkin #77; RMG #77 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF_radical_3(8); +- equation: C8H11O(14) <=> 2BF_radical_3(8) # Reaction 78 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.545, 0.4545, -0.08735, -0.01044] + - [5.332, 1.007, -0.264, 0.03506] + - [-0.3713, 0.5249, -0.04963, -0.03073] + - [-0.2929, 0.3077, -5.992e-03, -0.02075] + - [-0.1673, 0.1361, 0.01608, -8.412e-03] + - [-0.09169, 0.05672, 0.01348, -7.7e-04] + note: |- + Reaction index: Chemkin #78; RMG #78 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_3(8); +- equation: C8H11O(12) <=> 2BF_radical_3(8) # Reaction 79 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.369, 0.5573, -0.3753, -0.07465] + - [5.351, 1.693, -0.06457, 7.033e-03] + - [-0.2605, 0.3017, 0.03495, 3.911e-03] + - [-0.1533, 0.1938, 7.652e-04, -3.28e-03] + - [-0.1389, 0.1426, 0.01055, 2.471e-05] + - [-0.09781, 0.04747, 0.01224, 1.419e-03] + note: |- + Reaction index: Chemkin #79; RMG #79 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_3(8); +- equation: C8H11O(10) <=> C8H11O(12) # Reaction 80 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.591, 2.282, -0.3744, -0.04008] + - [2.456, 1.211, 0.09979, -0.03551] + - [-0.7916, 0.3386, 0.1083, -1.406e-03] + - [-0.2344, 4.746e-03, 0.03438, 0.01545] + - [-0.07579, -0.02654, 5.284e-03, 6.97e-03] + - [-0.04641, -2.284e-03, 5.452e-03, 2.22e-05] + note: |- + Reaction index: Chemkin #80; RMG #80 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(12); +- equation: C8H11O(10) <=> C8H11O(14) # Reaction 81 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.358, 1.667, -0.1475, -0.06298] + - [7.282, 1.426, -0.1897, 0.04135] + - [-0.227, 0.1381, 0.03515, 5.948e-03] + - [-0.3673, 0.1842, 0.07235, -0.03634] + - [-0.1288, 0.1273, -0.02996, -0.01276] + - [-0.08292, 0.01819, 0.01546, 0.01086] + note: |- + Reaction index: Chemkin #81; RMG #81 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(14); +- equation: C8H11O(12) <=> C8H11O(14) # Reaction 82 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.346, 1.516, -0.2495, -0.01115] + - [2.402, 1.561, -0.0649, -0.06244] + - [-0.7707, 0.4781, 0.04299, -9.757e-03] + - [-0.3003, 0.1361, 0.0263, 4.107e-03] + - [-0.1401, 0.03803, 0.02509, 1.508e-03] + - [-0.05533, -0.01281, 0.0222, 2.246e-03] + note: |- + Reaction index: Chemkin #82; RMG #82 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(14); +- equation: H(19) + 2BF(1) <=> PB8(20) # Reaction 83 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.06, 0.4648, -0.08035, -1.84e-04] + - [0.7057, 0.7343, -0.09951, -9.715e-03] + - [-0.2869, 0.3734, -7.958e-03, -0.01447] + - [-0.1835, 0.1266, 0.02813, -6.822e-03] + - [-0.1045, 0.03511, 0.02211, 2.429e-04] + - [-0.06578, 0.01303, 0.01159, 1.488e-03] + note: |- + Reaction index: Chemkin #83; RMG #83 + Library reaction: restart + Flux pairs: H(19), PB8(20); 2BF(1), PB8(20); +- equation: PB9(21) <=> PB8(20) # Reaction 84 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.607, 0.8581, -0.1096, 0.0222] + - [8.656, 1.191, -0.1004, 1.01e-03] + - [-0.5622, 0.5932, -2.729e-03, -0.01917] + - [-0.4074, 0.2761, 0.02914, -0.01205] + - [-0.2749, 0.1413, 0.02623, -2.07e-03] + - [-0.163, 0.06545, 0.01482, 1.069e-03] + note: |- + Reaction index: Chemkin #84; RMG #84 + Library reaction: restart + Flux pairs: PB9(21), PB8(20); +- equation: H(19) + 2BF(1) <=> PB9(21) # Reaction 85 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.818, 0.4729, -0.03449, 0.01038] + - [1.159, 0.7561, -0.05574, 7.894e-03] + - [-0.4974, 0.4479, -0.01401, -0.01424] + - [-0.3237, 0.2174, 0.02249, -0.01738] + - [-0.1856, 0.08513, 0.03085, -6.424e-03] + - [-0.08578, 0.01408, 0.01916, 2.338e-03] + note: |- + Reaction index: Chemkin #85; RMG #85 + Library reaction: restart + Flux pairs: H(19), PB9(21); 2BF(1), PB9(21); +- equation: H(19) + 2BF(1) <=> PB10(22) # Reaction 86 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.925, 0.5638, -0.1197, 0.01207] + - [1.293, 0.799, -0.08665, -0.02699] + - [-0.3404, 0.4131, 0.02239, -0.03139] + - [-0.2099, 0.1506, 0.0507, -0.01104] + - [-0.08583, 9.542e-03, 0.04208, 4.012e-03] + - [-0.01929, -0.03668, 0.021, 9.565e-03] + note: |- + Reaction index: Chemkin #86; RMG #86 + Library reaction: restart + Flux pairs: H(19), PB10(22); 2BF(1), PB10(22); +- equation: O2(16) + 2BF_radical_0(2) <=> 2BF_peroxyl_0(3) # Reaction 87 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.96, 0.2428, -0.07686, 4.772e-03] + - [-0.362, 0.4303, -0.1297, 4.229e-03] + - [-0.238, 0.2984, -0.07487, -6.43e-03] + - [-0.1362, 0.1609, -0.0232, -0.01301] + - [-0.06678, 0.06818, 4.23e-03, -0.01189] + - [-0.03159, 0.0259, 9.587e-03, -6.707e-03] + note: |- + Reaction index: Chemkin #87; RMG #87 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); +- equation: O2(16) + 2BF_radical_1(4) <=> 2BF_peroxyl_1(5) # Reaction 88 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.65, 0.3065, -0.08273, 1.85e-03] + - [-0.5783, 0.5299, -0.1323, -2.702e-03] + - [-0.3186, 0.341, -0.06169, -0.01355] + - [-0.1629, 0.1616, -4.695e-03, -0.01666] + - [-0.07347, 0.05776, 0.01625, -0.01099] + - [-0.03505, 0.02076, 0.01332, -3.912e-03] + note: |- + Reaction index: Chemkin #88; RMG #88 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); +- equation: O2(16) + 2BF_radical_2(6) <=> 2BF_peroxyl_2(7) # Reaction 89 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.58, 0.3858, -0.07738, -2.512e-03] + - [-0.6104, 0.6601, -0.1175, -0.01017] + - [-0.396, 0.4086, -0.0404, -0.01733] + - [-0.2049, 0.1743, 0.01617, -0.01556] + - [-0.08744, 0.04544, 0.02945, -6.615e-03] + - [-0.03783, 6.512e-03, 0.01833, 6.246e-04] + note: |- + Reaction index: Chemkin #89; RMG #89 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); +- equation: O2(16) + 2BF_radical_3(8) <=> 2BF_peroxyl_3(9) # Reaction 90 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.32, 1.036, -0.118, -2.823e-04] + - [-1.505, 0.9684, 0.03926, -0.02509] + - [-0.4715, 0.09396, 0.07316, 9.553e-03] + - [-0.09148, -0.07501, 0.01203, 0.01177] + - [-0.03917, -0.02644, -4.881e-03, 2.309e-03] + - [-0.03083, -3.056e-03, -2.398e-03, 1.138e-04] + note: |- + Reaction index: Chemkin #90; RMG #90 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); +- equation: C8H12O(23) <=> NC3H7(24) + C5H5O(25) # Reaction 91 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.159, 0.741, -0.04837, 1.573e-03] + - [1.778, 1.107, -0.03079, -4.727e-03] + - [-0.3779, 0.3833, 0.05725, -7.097e-03] + - [-0.4676, -0.07839, 0.05104, 4.386e-03] + - [-0.162, -0.1461, -2.816e-03, 8.634e-03] + - [-4.912e-03, -0.052, -0.02421, 1.398e-03] + note: |- + Reaction index: Chemkin #91; RMG #91 + Library reaction: restart + Flux pairs: C8H12O(23), NC3H7(24); C8H12O(23), C5H5O(25); +- equation: NC3H7(24) + C5H5O(25) <=> H(19) + 2BF_radical_2(6) # Reaction 92 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.076, -0.9216, -0.1242, 0.01644] + - [8.443, 1.044, 0.07137, -0.03378] + - [-0.2128, 0.05434, 0.09859, 9.222e-03] + - [-0.1829, -0.1596, -0.01277, 0.01821] + - [-0.04376, -0.05714, -0.03786, -3.499e-03] + - [8.198e-03, 0.01787, -8.633e-03, -8.612e-03] + note: |- + Reaction index: Chemkin #92; RMG #92 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_2(6); NC3H7(24), H(19); +- equation: NC3H7(24) + C5H5O(25) <=> H(19) + 2BF_radical_1(4) # Reaction 93 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.653, -0.9531, -0.1161, 0.01549] + - [8.069, 1.067, 0.05793, -0.03099] + - [-0.2097, 0.073, 0.101, 6.09e-03] + - [-0.1824, -0.1635, -7.176e-03, 0.01854] + - [-0.04219, -0.06379, -0.03852, -1.9e-03] + - [0.01007, 0.01641, -0.01092, -8.642e-03] + note: |- + Reaction index: Chemkin #93; RMG #93 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_1(4); NC3H7(24), H(19); +- equation: NC3H7(24) + C5H5O(25) <=> H(19) + 2BF_radical_3(8) # Reaction 94 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.08, -1.198, -0.0565, 3.192e-03] + - [4.825, 1.136, -0.02266, -6.913e-03] + - [-0.2252, 0.3103, 0.07404, -7.472e-03] + - [-0.3406, -0.1292, 0.04458, 8.198e-03] + - [-0.09954, -0.1375, -0.01718, 8.75e-03] + - [0.01095, -0.02736, -0.02698, -1.547e-03] + note: |- + Reaction index: Chemkin #94; RMG #94 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_3(8); NC3H7(24), H(19); +- equation: NC3H7(24) + C5H5O(25) <=> H(19) + 2BF_radical_0(2) # Reaction 95 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.901, -0.87, -0.1358, 0.01698] + - [8.857, 1.006, 0.0925, -0.03687] + - [-0.2156, 0.02581, 0.09276, 0.01432] + - [-0.1716, -0.153, -0.02113, 0.01686] + - [-0.04017, -0.04669, -0.03606, -5.972e-03] + - [7.897e-03, 0.02011, -4.971e-03, -8.218e-03] + note: |- + Reaction index: Chemkin #95; RMG #95 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_0(2); NC3H7(24), H(19); +- equation: NC3H7(24) + C5H5O(25) <=> H(19) + C8H11O(10) # Reaction 96 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.2, -0.2441, -0.1222, -0.03294] + - [14.12, 0.2828, 0.1371, 0.03304] + - [-0.3587, 0.03119, 0.01989, 9.092e-03] + - [-0.0455, -0.09421, -0.04134, -6.255e-03] + - [-0.03556, 0.0121, -1.672e-03, -6.471e-03] + - [-8.495e-03, 0.01461, 7.666e-03, 1.803e-03] + note: |- + Reaction index: Chemkin #96; RMG #96 + Library reaction: restart + Flux pairs: C5H5O(25), C8H11O(10); NC3H7(24), H(19); +- equation: NC3H7(24) + C5H5O(25) <=> H(19) + C8H11O(12) # Reaction 97 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.52, -0.2488, -0.1238, -0.03282] + - [14.24, 0.2891, 0.1391, 0.03276] + - [-0.3184, 0.02992, 0.01957, 9.237e-03] + - [-0.03702, -0.09458, -0.0413, -6.106e-03] + - [-0.03249, 0.01213, -1.873e-03, -6.631e-03] + - [-7.047e-03, 0.01453, 7.66e-03, 1.8e-03] + note: |2- + Reaction index: Chemkin #97; RMG #97 + Library reaction: restart + Flux pairs: C5H5O(25), C8H11O(12); NC3H7(24), H(19); + Reaction index: Chemkin #98; RMG #98 + Library reaction: restart + Flux pairs: C5H5O(25), C8H11O(14); NC3H7(24), H(19); + NC3H7(24)+C5H5O(25)(+M)<=>H(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.151e+01 -3.051e-01 -1.603e-01 -5.097e-02 / + CHEB/ 1.427e+01 3.229e-01 1.602e-01 4.255e-02 / + CHEB/ -3.007e-01 4.576e-02 3.003e-02 1.446e-02 / + CHEB/ -3.408e-02 -8.961e-02 -3.784e-02 -4.263e-03 / + CHEB/ -3.555e-02 7.067e-03 -4.978e-03 -7.905e-03 / + CHEB/ -9.093e-03 1.084e-02 5 diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated_bu.inp b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated_bu.inp new file mode 100755 index 0000000..05e87cf --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/chem_annotated_bu.inp @@ -0,0 +1,2714 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /17.999/ + N + Ne + Ar + He + Si + S + F + Cl + Br + I + X /195.083/ +END + +SPECIES + N2 ! N2 + Ne ! Ne + 2BF(1) ! 2BF(1) + 2BF_radical_0(2) ! 2BF_radical_0(2) + 2BF_peroxyl_0(3) ! 2BF_peroxyl_0(3) + 2BF_radical_1(4) ! 2BF_radical_1(4) + 2BF_peroxyl_1(5) ! 2BF_peroxyl_1(5) + 2BF_radical_2(6) ! 2BF_radical_2(6) + 2BF_peroxyl_2(7) ! 2BF_peroxyl_2(7) + 2BF_radical_3(8) ! 2BF_radical_3(8) + 2BF_peroxyl_3(9) ! 2BF_peroxyl_3(9) + C8H11O(10) ! 2BF_radical_4(10) + C8H11O3(11) ! 2BF_peroxyl_4(11) + C8H11O(12) ! 2BF_radical_5(12) + C8H11O3(13) ! 2BF_peroxyl_5(13) + C8H11O(14) ! 2BF_radical_6(14) + C8H11O3(15) ! 2BF_peroxyl_6(15) + O2(16) ! O2(16) + hydroperoxyl(17) ! hydroperoxyl(17) + OH_rad(18) ! OH_rad(18) + H_rad(19) ! H_rad(19) + PB8(20) ! PB8(20) + PB9(21) ! PB9(21) + PB10(22) ! PB10(22) + C8H12O(23) ! CCCC[C]=CC=C[O](23) + NC3H7(24) ! NC3H7(24) + C5H5O(25) ! [CH2]C1=CC=CO1(25) + C8H12O(26) ! CCCCC1=CC1C=O(26) + NC3H7O2(27) ! NC3H7O2(27) + C5H5O3(28) ! [O]OCC1=CC=CO1(28) + R1_44(29) ! R1_44(29) + C2H4(30) ! C2H4(30) + C5H5O3(31) ! C=C1C=CC(O[O])O1(31) + C3H6OOH1-3(32) ! C3H6OOH1-3(32) + C3H6(33) ! C3H6(33) + C8H12O(34) ! C8H12O(34) + C2H5(35) ! C2H5(35) + C6H7O(36) ! [CH2]CC1=CC=CO1(36) + C6H7O(37) ! [CH]1C=COC12CC2(37) + C8H10O(38) ! CCC=CC1=CC=CO1(38) + C6H7O(39) ! CC=C1C=C[CH]O1(39) + C7H9O(40) ! [CH2]CCC1=CC=CO1(40) + CH3O2(41) ! CH3O2(41) + C5H5O3(42) ! C=C1OC=CC1O[O](42) + IC3H7(43) ! IC3H7(43) + PC4H9(44) ! PC4H9(44) + P3-2(45) ! P3-2(45) + C5H5O(46) ! C=[C]C=CC=O(46) + C8H12O(47) ! CCCCC1=COC=C1(47) + C5H5O(48) ! C=C[C]=CC=O(48) + IC3H7O2(49) ! IC3H7O2(49) + C8H11O(50) ! CCC1CC12[CH]C=CO2(50) + C8H11O(51) ! [CH2]C(CC)C1=CC=CO1(51) + C6H7O3(52) ! CC(O[O])C1=CC=CO1(52) + C8H13O(53) ! [CH]=CCC(=O)CCCC(53) + H2O2(54) ! H2O2(54) + C8H13O2(55) ! CCCCC1=C[CH]C(O)O1(55) + C8H12O2(56) ! CCCCC1=CC=C(O)O1(56) + CdCCdCCJdO(57) ! CdCCdCCJdO(57) + CHCHO(58) ! CHCHO(58) + C#CCCCC(59) ! C#CCCCC(59) + C8H12O2(60) ! CCCC=C1C=CC(O)O1(60) + CH2CO(61) ! CH2CO(61) + C8H12O2(62) ! CCCC=C([O])[CH]C=CO(62) + H2(63) ! H2(63) + C7H8O(64) ! C=CCC1=CC=CO1(64) + C6H6O(65) ! C=CC1=CC=CO1(65) + C6H6O(66) ! [CH2]C=[C]C=CC=O(66) + C7H8O(67) ! [CH2]C=CC([O])=CC=C(67) + C7H8O(68) ! C=CC=C1C=CCO1(68) + C7H8O(69) ! C=CC=C1OC1C=C(69) + C8H12O2(70) ! CCCC=C1OC1C=CO(70) + CO(71) ! CO(71) + C4H5-N(72) ! C4H5-N(72) + C4H5(73) ! [CH2]C1C=C1(73) + c-C4H5(74) ! c-C4H5(74) + C8H12O2(75) ! CCCC1OC1=CC=CO(75) + C4H5O2(76) ! [O]OC1C=CC1(76) + C2H5O2(77) ! C2H5O2(77) + [CH]1C2CC12(78) ! [CH]1C2CC12(78) + C8H12O2(79) ! CCCC[C]=C[CH]C(=O)O(79) + C2H2O(80) ! C1=CO1(80) + C7H8O(81) ! C=CC1CC=CC1=O(81) + C5H5O3(82) ! OOCC1=[C]C=CO1(82) + P1_44(83) ! P1_44(83) + C8H12O2(84) ! CCC=CC1=CCC(O)O1(84) + C8H12O2(85) ! CC=CC=C1CCC(O)O1(85) + C6H8O(86) ! C=C([O])[CH]C=CC(86) + C5H5O5(87) ! [O]OC1=C(COO)OC=C1(87) + C6H8O(88) ! CC=CC=C1CO1(88) + C6H8O(89) ! C=C1C=CC(C)O1(89) + C6H8O(90) ! C=C1OC1C=CC(90) + C5H4O4(91) ! O=CC1=C(OO)C=CO1(91) + C5H3O3(92) ! [O]C1=C(C=O)OC=C1(92) + C6H8O(93) ! CC=CC1CC1=O(93) + C5H3O5(94) ! [O]OC1(C=O)OC=CC1=O(94) + C6H8O(95) ! CC1C=CC(=O)C1(95) + C5H3O3(96) ! O=[C]C1OC=CC1=O(96) + C4H3O2(97) ! [O]C1=COC=C1(97) + C4H3O4(98) ! [O]OC1OC=CC1=O(98) + C8H12O2(99) ! CCC=CC([O])=CC[CH]O(99) + C8H12O2(100) ! CCCCC([O])=CC=[C]O(100) + C4H3O4(101) ! [O]C1=CC2OOC1O2(101) + C8H12O2(102) ! CCCC1C(=O)C=CC1O(102) + C8H13O2(103) ! CCCCC([O])=CC=CO(103) + C8H12O2(104) ! CCCCC(=O)C=CC=O(104) + C7H8O(105) ! O=C=CC1CC=CC1(105) + C8H10O(106) ! CC=CCC1=CC=CO1(106) + C8H10O(107) ! CC=CC=C1C=CCO1(107) + CHO(108) ! CHO(108) + CH2CHCHO(109) ! CH2CHCHO(109) + C8H10O(110) ! C=CCC1=CC=C(C)O1(110) + C8H10O(111) ! C=CC=C1C=CC(C)O1(111) + C5H5O3(112) ! C=C1[C]=CC(OO)O1(112) + C6H8O(113) ! C=C1OC=CC1C(113) + C8H12O2(114) ! CCCC1C(=O)C1C=CO(114) + CH2O(115) ! CH2O(115) + C8H13O2(116) ! CCCCC1(O)[CH]C=CO1(116) + C6H8(117) ! [CH2]C=CC=C[CH2](117) + cC6H8-13(118) ! cC6H8-13(118) + C8H10O(119) ! CCC1C=C2OC=CC21(119) + C6H8(120) ! C=CC1C=CC1(120) + C8H10O(121) ! CC=CC=C1CC=CO1(121) + C6H8(122) ! C6H8(122) + C7H8O(123) ! CC=CC1=CC=CO1(123) + C7H8O(124) ! CC=C[C]=CC=C[O](124) + C6H6O(125) ! C=C1C=CC(=O)C1(125) + C4H3O2(126) ! OC1=CO[C]=C1(126) + C5H5O3(127) ! C=CC(C=C=O)O[O](127) + C4H4O2(128) ! OC1=COC=C1(128) + C6H6O(129) ! [CH2]C([CH2])=CC=C=O(129) + C7H8O(130) ! C[C]CC1=CC=CO1(130) + C6H6O(131) ! O=C=CC=C1CC1(131) + C7H8O3(132) ! O=C1OOC1C1CC=CC1(132) + C6H6O(133) ! C=C1C[C]C(=O)C1(133) + C7H8O3(134) ! [O]C(=O)C([O])C1CC=CC1(134) + CO2(135) ! CO2(135) + C6H8O(136) ! O=CC1CC=CC1(136) + C6H8O(137) ! CCC1=CC=CO1(137) + C6H8O(138) ! CC=C1C=CCO1(138) + C6H8O(139) ! [CH2]C=CC([O])=CC(139) + C6H8O(140) ! C=CC1OC1=CC(140) + C6H10(141) ! [C]=CCCCC(141) + C6H8O(142) ! C=CC=C1OC1C(142) + C8H10O(143) ! CC=CC1=CC=C(C)O1(143) + C6H8O(144) ! C=CC1C(=O)C1C(144) + C8H10O(145) ! C[C]CC1=CC=C(C)O1(145) + C8H10O(146) ! [CH2]C=CC(=O)C=C[CH]C(146) + H2O(147) ! H2O(147) + C4H3O2(148) ! O=C1[CH]C=CO1(148) + C2H4O1-2(149) ! C2H4O1-2(149) + O(152) ! O(152) + CH2CHO(193) ! CH2CHO(193) + O2CH2CHO(248) ! O2CH2CHO(248) + C3H3(258) ! C3H3(258) + CH3CHCHCHO(393) ! CH3CHCHCHO(393) + CdCCdCCJ(485) ! CdCCdCCJ(485) + C5H7(508) ! C5H7(508) + C8H11O(1536) ! CC1CCC2=CC1[CH]O2(1536) + C8H10O(1960) ! C=CC(C)C1=CC=CO1(1960) + C6H7O3(2186) ! CC(OO)C1=[C]C=CO1(2186) + C6H7O3(2187) ! CC(OO)C1=CC=[C]O1(2187) + C6H7O3(2188) ! CC(OO)C1=C[C]=CO1(2188) + C8H11O2(2768) ! CCCCC1=C[CH]C(=O)O1(2768) + C2H2O(2806) ! [CH2][C]=O(2806) + C8H12O2(4987) ! CCC=CC(=O)C1CC1O(4987) + C8H10O(5062) ! CC=CCC1=CC1C=O(5062) + C8H10O(5064) ! CC=CC[C]=CC=C[O](5064) + C8H10O(5303) ! CC1C=CC2=CC1CO2(5303) + C6H8(5358) ! C=C=CC=CC(5358) + C6H8O2(6303) ! CC=CC=C1COO1(6303) + C6H8O(6566) ! CC1C=CCC1=O(6566) + C7H12O(8465) ! C=CC(=O)CCCC(8465) + C4H3O2(8497) ! O=[C]C=CC=O(8497) + C6H8O(9892) ! CC1CC=CC1=O(9892) + C8H13O2(11842) ! CCCCC(O)=CC[C]=O(11842) + C7H13O(11849) ! [CH2]C=C(O)CCCC(11849) + C8H10O(12326) ! [CH2]C1CC(=O)C=C[C]1C(12326) + C6H8O(12677) ! CC1[C]CCC1=O(12677) + C6H8O(12678) ! CC1C[C]CC1=O(12678) + C6H8O(12833) ! O=CC1C[C]CC1(12833) + C8H10O(17477) ! CC1CCC2=CC1=CO2(17477) + C8H10O(17552) ! CC1CC=C2C=C1CO2(17552) + C8H10O(17651) ! [CH2]C1=CC([O])=CCC1C(17651) + C8H10O(17671) ! CC1=C2C=C(CC1)OC2(17671) + C8H10O(17723) ! C=C1C=C([O])CC[C]1C(17723) + C8H10O(17754) ! CC1=CCC2C=C1CO2(17754) + C4H3O4(17879) ! [O]OC(C=O)C=C=O(17879) + C4H3O4(17912) ! O=CC1[CH]C(=O)OO1(17912) + C8H10O(18188) ! CC1=CC=C2CC1CO2(18188) + C3H3O2(18249) ! [O]C=CC=O(18249) + C3H3O2(18262) ! O=[C]CC=O(18262) + C6H8O(18483) ! O=CC1C=CCC1(18483) + C6H8O(18509) ! O=CC1[C]CCC1(18509) + C6H8O2(19063) ! CC=CC=C([O])C[O](19063) + C6H8O2(19183) ! C=C([O])C=CC(C)[O](19183) + C8H11O2(19522) ! CCC=CC(=O)[C]1CC1O(19522) + C8H11O2(19636) ! [CH2]C(=CO)C(=O)C=CCC(19636) + C2H2O3(19920) ! O=C1COO1(19920) + C2H2O3(20260) ! [O]CC([O])=O(20260) + C8H10O2(20303) ! C=C(C=O)C(=O)C=CCC(20303) + C8H10O(20567) ! CC=CCC1=COC=C1(20567) + C6H6O2(21154) ! CC1OC2=C1OC=C2(21154) + C6H6O2(21193) ! CC=C1O[CH]C=C1[O](21193) + C6H6O2(21254) ! C=CC1=C(O)C=CO1(21254) + C6H6O2(21490) ! OC1=C=CCOC=C1(21490) + C6H6O2(21493) ! [CH2]C=[C]C(O)=CC=O(21493) + C8H10O2(23484) ! CCCC=C1C=CC(=O)O1(23484) + C8H10O2(23567) ! CCC=CC1=CCC(=O)O1(23567) + C8H10O2(23624) ! CC=CC=C1CCC(=O)O1(23624) + C8H10O2(23786) ! CC1C=CC12CCC(=O)O2(23786) + C8H9O2(23810) ! [CH2]C=CC=C1CCC(=O)O1(23810) + C8H9O2(24354) ! C=CC=CC(=O)CC[C]=O(24354) + C6H8O(24606) ! CC1=CCCC1=O(24606) + C8H8O2(24655) ! C=CC=CC1=CCC(=O)O1(24655) + C8H8O2(25035) ! C=CC1C=C2OC(=O)CC21(25035) + C8H8O2(25070) ! C=CCC=C1C=CC(=O)O1(25070) + C7H13O3(27431) ! C=CC(O)(CCCC)O[O](27431) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: 2BF_thermo +2BF(1) C 8H 12O 1 G 10.000 3000.000 394.54 1 +-1.77769000E+00 8.23342000E-02-4.98564000E-05 1.45185000E-08-1.63212000E-12 2 +-1.97983000E+04 3.86695000E+01 3.27968000E+00 7.78335000E-02-2.10571000E-04 3 + 5.86559000E-07-5.54501000E-10-2.05615000E+04 1.43607000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_0(2) C 8H 11O 1 G 10.000 3000.000 381.05 1 +-1.57283000E+00 8.03934000E-02-4.96036000E-05 1.46507000E-08-1.66448000E-12 2 + 5.06577000E+03 3.85129000E+01 3.27556000E+00 7.96449000E-02-2.44065000E-04 3 + 7.00254000E-07-6.78083000E-10 4.33222000E+03 1.50230000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_0(3) C 8H 11O 3 G 10.000 3000.000 377.58 1 + 4.46138000E-02 8.65149000E-02-5.37043000E-05 1.58421000E-08-1.79207000E-12 2 +-1.32676000E+04 3.61658000E+01 2.65010000E+00 1.49705000E-01-6.65416000E-04 3 + 1.73271000E-06-1.56018000E-09-1.41115000E+04 1.75631000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_1(4) C 8H 11O 1 G 10.000 3000.000 1168.56 1 + 1.26148000E+01 4.79503000E-02-2.24101000E-05 5.00658000E-09-4.34672000E-13 2 +-1.35806000E+03-3.85373000E+01 3.96059000E+00 4.53369000E-02 2.23246000E-05 3 +-4.41223000E-08 1.51265000E-11 2.86555000E+03 1.39800000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_1(5) C 8H 11O 3 G 10.000 3000.000 1510.64 1 + 2.81431000E+01 2.90540000E-02-1.04740000E-05 1.63348000E-09-7.90620000E-14 2 +-2.59704000E+04-1.18125000E+02 3.54086000E+00 8.01163000E-02-4.71942000E-05 3 + 1.16680000E-08-7.18510000E-13-1.69306000E+04 1.60338000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_2(6) C 8H 11O 1 G 10.000 3000.000 1226.17 1 + 1.46491000E+01 4.35912000E-02-1.95339000E-05 4.16444000E-09-3.42988000E-13 2 +-1.28516000E+03-4.91123000E+01 3.86799000E+00 5.06770000E-02 6.15397000E-06 3 +-2.84813000E-08 1.01215000E-11 3.46998000E+03 1.37078000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_2(7) C 8H 11O 3 G 10.000 3000.000 389.32 1 + 1.76811000E+00 8.49098000E-02-5.39190000E-05 1.63570000E-08-1.90172000E-12 2 +-1.62034000E+04 2.40148000E+01 3.09608000E+00 9.20506000E-02-1.61511000E-04 3 + 3.37721000E-07-2.96316000E-10-1.64643000E+04 1.68378000E+01 4 + +! Thermo library: 2BF_thermo +2BF_radical_3(8) C 8H 11O 1 G 10.000 3000.000 881.82 1 + 3.90035000E+00 6.66233000E-02-3.73450000E-05 1.00786000E-08-1.05687000E-12 2 +-5.48627000E+03 8.18113000E+00 3.70947000E+00 3.94271000E-02 5.66509000E-05 3 +-9.70712000E-08 3.95516000E-11-4.36154000E+03 1.52644000E+01 4 + +! Thermo library: 2BF_thermo +2BF_peroxyl_3(9) C 8H 11O 3 G 10.000 3000.000 386.56 1 + 9.80000000E-01 8.65417000E-02-5.47219000E-05 1.65303000E-08-1.91478000E-12 2 +-1.48238000E+04 2.64952000E+01 3.10992000E+00 9.19460000E-02-1.82184000E-04 3 + 4.20009000E-07-3.81631000E-10-1.51936000E+04 1.55918000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(10) C 8H 11O 1 G 10.000 3000.000 390.59 1 +-1.07970000E+00 7.80647000E-02-4.75742000E-05 1.39142000E-08-1.56892000E-12 2 + 1.45213000E+04 3.65986000E+01 3.24541000E+00 8.17742000E-02-2.46164000E-04 3 + 6.67511000E-07-6.21293000E-10 1.38173000E+04 1.51110000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(11) C 8H 11O 3 G 10.000 3000.000 393.24 1 + 1.76073000E+00 8.36300000E-02-5.21181000E-05 1.55376000E-08-1.77993000E-12 2 +-1.23422000E+04 2.53840000E+01 2.91218000E+00 1.13589000E-01-3.25355000E-04 3 + 7.48250000E-07-6.38926000E-10-1.27550000E+04 1.68069000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(12) C 8H 11O 1 G 10.000 3000.000 393.64 1 +-8.63430000E-01 7.76301000E-02-4.72707000E-05 1.38256000E-08-1.55956000E-12 2 + 1.44095000E+04 3.54119000E+01 3.25593000E+00 7.98923000E-02-2.24018000E-04 3 + 5.97901000E-07-5.53339000E-10 1.37433000E+04 1.50370000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(13) C 8H 11O 3 G 10.000 3000.000 384.69 1 + 1.32006000E+00 8.52985000E-02-5.36961000E-05 1.61254000E-08-1.85712000E-12 2 +-1.20037000E+04 2.70007000E+01 2.93521000E+00 1.12400000E-01-3.30529000E-04 3 + 7.92494000E-07-6.99163000E-10-1.24528000E+04 1.65300000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O(14) C 8H 11O 1 G 10.000 3000.000 397.12 1 +-5.54670000E-01 7.71312000E-02-4.69573000E-05 1.37409000E-08-1.55123000E-12 2 + 1.42634000E+04 3.38066000E+01 3.25741000E+00 7.88689000E-02-2.05119000E-04 3 + 5.33753000E-07-4.89131000E-10 1.36441000E+04 1.49515000E+01 4 + +! Thermo library: 2BF_thermo +C8H11O3(15) C 8H 11O 3 G 10.000 3000.000 393.93 1 + 2.59759000E+00 8.24234000E-02-5.17904000E-05 1.55521000E-08-1.79237000E-12 2 +-1.25456000E+04 2.11523000E+01 2.89304000E+00 1.14317000E-01-3.06103000E-04 3 + 6.70796000E-07-5.60334000E-10-1.28397000E+04 1.65658000E+01 4 + +! Thermo library: primaryThermoLibrary +O2(16) O 2 G 100.000 5000.000 1074.55 1 + 3.15382083E+00 1.67804368E-03-7.69974219E-07 1.51275458E-10-1.08782411E-14 2 +-1.04081729E+03 6.16755821E+00 3.53732242E+00-1.21571644E-03 5.31620241E-06 3 +-4.89446418E-09 1.45846252E-12-1.03858849E+03 4.68368184E+00 4 + +! Thermo library: BurkeH2O2 +hydroperoxyl(17) H 1O 2 G 100.000 5000.000 923.90 1 + 4.15129844E+00 1.91151964E-03-4.11309090E-07 6.35040525E-11-4.86454821E-15 2 + 8.34346007E+01 3.09359820E+00 4.02957148E+00-2.63999447E-03 1.52235621E-05 3 +-1.71678812E-08 6.26772304E-12 3.22676787E+02 4.84423889E+00 4 + +! Thermo library: primaryThermoLibrary +OH_rad(18) H 1O 1 G 100.000 5000.000 1145.76 1 + 3.07193724E+00 6.04019842E-04-1.39805946E-08-2.13440809E-11 2.48061363E-15 2 + 3.57938792E+03 4.57801470E+00 3.51456839E+00 2.92734266E-05-5.32150589E-07 3 + 1.01947520E-09-3.85939401E-13 3.41425418E+03 2.10434756E+00 4 + +! Thermo library: primaryThermoLibrary +H_rad(19) H 1 G 100.000 5000.000 4879.80 1 + 4.28461071E+00-1.45494649E-03 4.44804306E-07-6.04359642E-11 3.07921551E-15 2 + 2.37230923E+04-1.18931307E+01 2.50000000E+00-3.01680531E-12 3.74582141E-15 3 +-1.50856878E-18 1.86626471E-22 2.54742178E+04-4.44972899E-01 4 + +! Thermo library: 2BF_thermo +PB8(20) C 8H 13O 1 G 10.000 3000.000 1165.10 1 + 1.10350000E+01 5.69675000E-02-2.80338000E-05 6.69814000E-09-6.29114000E-13 2 +-1.37623000E+04-2.98877000E+01 3.46160000E+00 6.30024000E-02-1.00978000E-05 3 +-1.82735000E-08 7.88527000E-12-1.06424000E+04 1.36226000E+01 4 + +! Thermo library: 2BF_thermo +PB9(21) C 8H 13O 1 G 10.000 3000.000 392.99 1 +-2.34080000E+00 8.81236000E-02-5.35371000E-05 1.56348000E-08-1.76181000E-12 2 +-4.14067000E+03 4.09491000E+01 3.27210000E+00 7.87246000E-02-1.99847000E-04 3 + 5.72889000E-07-5.52862000E-10-4.95042000E+03 1.44230000E+01 4 + +! Thermo library: 2BF_thermo +PB10(22) C 8H 13O 1 G 10.000 3000.000 412.62 1 +-9.38979000E-01 8.44107000E-02-5.07816000E-05 1.47424000E-08-1.65546000E-12 2 +-4.73946000E+03 3.50764000E+01 3.23659000E+00 7.89494000E-02-1.58228000E-04 3 + 3.94022000E-07-3.56074000E-10-5.38214000E+03 1.50159000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) +C8H12O(23) C 8H 12O 1 G 100.000 5000.000 990.99 1 + 2.15558540E+01 3.27090561E-02-1.18257490E-05 2.13096173E-09-1.49865676E-13 2 + 1.31691636E+04-7.96130474E+01-7.84598494E-01 8.99723716E-02-4.86862666E-05 3 +-6.58423604E-09 1.05030113E-11 1.92130216E+04 3.61181216E+01 4 + +! Thermo library: DFT_QCI_thermo +NC3H7(24) C 3H 7 G 100.000 5000.000 984.47 1 + 6.16551720E+00 1.84493164E-02-6.79021113E-06 1.23047232E-09-8.63849946E-14 2 + 9.09502531E+03-6.67653316E+00 3.02813337E+00 1.47025993E-02 2.40500275E-05 3 +-3.66725789E-08 1.38605931E-11 1.05120556E+04 1.24699506E+01 4 + +! Thermo library: 2BF_thermo +C5H5O(25) C 5H 5O 1 G 10.000 3000.000 563.02 1 + 7.20469000E-01 4.39790000E-02-2.87874000E-05 8.94419000E-09-1.05631000E-12 2 + 5.90439000E+03 2.01931000E+01 4.15370000E+00-1.47656000E-02 2.19245000E-04 3 +-3.93122000E-07 2.25597000E-10 6.06227000E+03 1.04373000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O(26) C 8H 12O 1 G 10.000 3000.000 401.31 1 +-1.47343000E+00 8.37098000E-02-5.05432000E-05 1.46935000E-08-1.65032000E-12 2 + 2.36058000E+03 3.74104000E+01 3.25224000E+00 7.94415000E-02-1.94696000E-04 3 + 5.20140000E-07-4.82219000E-10 1.63637000E+03 1.46291000E+01 4 + +! Thermo library: 2BF_thermo +NC3H7O2(27) C 3H 7O 2 G 10.000 3000.000 401.32 1 + 1.24700000E+00 4.02143000E-02-2.33129000E-05 6.51511000E-09-7.05963000E-13 2 +-7.69649000E+03 2.46131000E+01 3.47381000E+00 5.78817000E-02-2.38343000E-04 3 + 6.11233000E-07-5.31602000E-10-8.19622000E+03 1.19037000E+01 4 + +! Thermo library: 2BF_thermo +C5H5O3(28) C 5H 5O 3 G 10.000 3000.000 974.50 1 + 7.38045000E+00 3.66825000E-02-2.02970000E-05 5.34622000E-09-5.44941000E-13 2 +-5.05044000E+03-8.56773000E+00 3.95233000E+00 2.66522000E-02 3.22401000E-05 3 +-5.59740000E-08 2.16969000E-11-3.23789000E+03 1.37542000E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +R1_44(29) C 1H 3 G 100.000 5000.000 697.62 1 + 3.09511278E+00 5.55429681E-03-1.88158726E-06 3.13334675E-10-2.05194880E-14 2 + 1.65426189E+04 4.20297391E+00 3.96043195E+00 5.92928228E-04 8.78579669E-06 3 +-9.88036521E-09 3.63237415E-12 1.64218817E+04 3.39862211E-01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +C2H4(30) C 2H 4 G 100.000 5000.000 979.34 1 + 3.55651733E+00 1.10628981E-02-4.17027865E-06 7.85607582E-10-5.70078126E-14 2 + 4.32050194E+03 2.17769407E+00 3.97473969E+00-4.75872855E-03 4.16794056E-05 3 +-4.51406211E-08 1.54230735E-11 4.91540645E+03 3.62422416E+00 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) +C5H5O3(31) C 5H 5O 3 G 100.000 5000.000 937.73 1 + 2.11756700E+01 8.81736399E-03-9.52362977E-07 1.48630408E-10-1.88249065E-14 2 +-9.30765000E+03-8.58542975E+01 1.20568531E+00 4.02882832E-02 3.46268034E-05 3 +-8.62296792E-08 3.92947233E-11-3.20074229E+03 2.17975903E+01 4 + +! Thermo library: DFT_QCI_thermo +C3H6OOH1-3(32) C 3H 7O 2 G 100.000 5000.000 1415.64 1 + 1.08293597E+01 2.00751659E-02-7.92782117E-06 1.41611468E-09-9.53843899E-14 2 +-1.41505516E+03-2.45834464E+01 1.73075086E+00 4.57840786E-02-3.51688619E-05 3 + 1.42447708E-08-2.36091480E-12 1.16100655E+03 2.24745594E+01 4 + +! Thermo library: DFT_QCI_thermo +C3H6(33) C 3H 6 G 100.000 5000.000 983.76 1 + 5.36765118E+00 1.70741321E-02-6.35097810E-06 1.16617206E-09-8.27600983E-14 2 +-4.87179929E+02-4.54523482E+00 3.31909503E+00 8.17990024E-03 3.34724870E-05 3 +-4.36178753E-08 1.58206875E-11 7.49326441E+02 9.54034329E+00 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs- +! CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C8H12O(34) C 8H 12O 1 G 100.000 5000.000 1422.52 1 + 1.42540093E+01 4.71711088E-02-1.94471330E-05 3.49863507E-09-2.34333238E-13 2 + 2.66343354E+04-3.47677453E+01 2.35480234E-01 7.31979676E-02-3.27701373E-05 3 + 3.12442554E-09 9.94522140E-13 3.19776378E+04 4.25666950E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +C2H5(35) C 2H 5 G 100.000 5000.000 1006.87 1 + 3.53785940E+00 1.37310801E-02-5.29559840E-06 9.71471553E-10-6.80280131E-14 2 + 1.26351582E+04 5.15538265E+00 3.68745369E+00 3.06903643E-03 2.55868181E-05 3 +-2.94070149E-08 9.94048817E-12 1.31153653E+04 6.96689045E+00 4 + +! Thermo library: 2BF_thermo +C6H7O(36) C 6H 7O 1 G 10.000 3000.000 501.09 1 + 2.46218000E-01 5.62825000E-02-3.60518000E-05 1.10582000E-08-1.29971000E-12 2 + 1.13139000E+04 2.56513000E+01 3.89588000E+00 6.51104000E-03 1.74717000E-04 3 +-3.51549000E-07 2.20617000E-10 1.12072000E+04 1.31510000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) +C6H7O(37) C 6H 7O 1 G 100.000 5000.000 935.53 1 + 2.20971193E+01 1.09219979E-02-1.30279385E-06 1.94418737E-10-2.25877153E-14 2 + 3.71178847E+03-9.97120007E+01 1.11108195E+00 3.95267758E-02 5.08382097E-05 3 +-1.06801183E-07 4.72328021E-11 1.03132370E+04 1.44307994E+01 4 + +! Thermo library: 2BF_thermo +C8H10O(38) C 8H 10O 1 G 10.000 3000.000 823.87 1 + 3.76531000E+00 6.49061000E-02-3.74113000E-05 1.03544000E-08-1.10998000E-12 2 +-8.17874000E+03 7.51349000E+00 3.64421000E+00 4.01415000E-02 5.38354000E-05 3 +-1.00832000E-07 4.39628000E-11-7.29836000E+03 1.32961000E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib +C6H7O(39) C 6H 7O 1 G 10.000 3000.000 513.84 1 +-4.08214000E-01 5.73908000E-02-3.68650000E-05 1.13385000E-08-1.33620000E-12 2 + 1.97025000E+03 2.78382000E+01 3.90854000E+00 5.60096000E-03 1.67409000E-04 3 +-3.22572000E-07 1.94635000E-10 1.76671000E+03 1.22228000E+01 4 + +! Thermo library: 2BF_thermo +C7H9O(40) C 7H 9O 1 G 10.000 3000.000 1114.65 1 + 9.48871000E+00 4.29339000E-02-2.11549000E-05 5.01505000E-09-4.64416000E-13 2 + 4.72265000E+03-1.99420000E+01 3.90880000E+00 3.73470000E-02 2.08282000E-05 3 +-4.07077000E-08 1.44137000E-11 7.55759000E+03 1.47203000E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CH3O2(41) C 1H 3O 2 G 100.000 5000.000 1031.34 1 + 4.35018287E+00 1.07183946E-02-4.26218909E-06 7.89587320E-10-5.53853739E-14 2 +-3.09793052E+02 4.08950777E+00 3.58601711E+00 6.15338541E-03 1.33272805E-05 3 +-1.76586019E-08 6.13229730E-12 2.48233194E+02 9.74092955E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds- +! CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(ROOJ) +C5H5O3(42) C 5H 5O 3 G 100.000 5000.000 949.62 1 + 1.76912513E+01 1.38279660E-02-3.63670843E-06 6.88067195E-10-5.71247105E-14 2 +-2.60350115E+02-6.25609573E+01 1.71161190E+00 2.99925757E-02 5.16181200E-05 3 +-9.48192299E-08 4.00178857E-11 5.08062450E+03 2.58475654E+01 4 + +! Thermo library: DFT_QCI_thermo +IC3H7(43) C 3H 7 G 100.000 5000.000 1029.98 1 + 4.36582811E+00 2.14399422E-02-8.48558174E-06 1.56801566E-09-1.09812925E-13 2 + 8.03956499E+03 2.70055246E+00 3.23518579E+00 1.11016010E-02 2.80213867E-05 3 +-3.59458757E-08 1.23657295E-11 9.05375554E+03 1.19813575E+01 4 + +! Thermo library: DFT_QCI_thermo +PC4H9(44) C 4H 9 G 100.000 5000.000 1050.57 1 + 7.59590694E+00 2.60842163E-02-1.01718546E-05 1.85188970E-09-1.28169377E-13 2 + 5.71637206E+03-1.26365678E+01 2.25388213E+00 3.16763377E-02 2.89995493E-06 3 +-1.98048963E-08 8.20503682E-12 7.65264289E+03 1.72724543E+01 4 + +! Thermo library: CurranPentane +P3-2(45) C 4H 4O 1 G 200.000 6000.000 1000.00 1 + 9.38935000E+00 1.40291000E-02-5.07755000E-06 8.24137000E-10-4.95320000E-14 2 +-8.68242000E+03-2.79163000E+01 8.47469000E-01 1.31774000E-02 5.99736000E-05 3 +-9.71563000E-08 4.22734000E-11-5.36785000E+03 2.14945000E+01 4 + +! Thermo library: 2FFOH_thermo +C5H5O(46) C 5H 5O 1 G 10.000 3000.000 522.26 1 + 2.30810000E+00 4.13833000E-02-2.66096000E-05 8.10720000E-09-9.43177000E-13 2 + 1.92805000E+04 1.51556000E+01 3.82430000E+00 1.42624000E-02 9.58273000E-05 3 +-2.05043000E-07 1.28307000E-10 1.93336000E+04 1.08506000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O(47) C 8H 12O 1 G 10.000 3000.000 1001.05 1 + 5.41629000E+00 6.57004000E-02-3.45140000E-05 8.74964000E-09-8.66364000E-13 2 +-2.10972000E+04-2.49291000E+00 3.89239000E+00 3.75689000E-02 5.89164000E-05 3 +-8.76211000E-08 3.17294000E-11-1.90775000E+04 1.34248000E+01 4 + +! Thermo library: 2FFOH_thermo +C5H5O(48) C 5H 5O 1 G 10.000 3000.000 657.78 1 + 3.56331000E+00 3.73359000E-02-2.33171000E-05 6.90800000E-09-7.83573000E-13 2 + 2.11909000E+04 1.15892000E+01 3.78789000E+00 2.00424000E-02 5.24410000E-05 3 +-1.06687000E-07 5.63814000E-11 2.15060000E+04 1.32190000E+01 4 + +! Thermo library: DFT_QCI_thermo +IC3H7O2(49) C 3H 7O 2 G 100.000 5000.000 1582.75 1 + 9.88460391E+00 2.13977555E-02-8.45982365E-06 1.49806067E-09-9.97237175E-14 2 +-1.19409304E+04-2.35490353E+01 1.95850853E+00 4.14289169E-02-2.74436710E-05 3 + 9.49419018E-09-1.36273338E-12-9.43192011E+03 1.83291848E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + polycyclic(s1_3_5_ene_2) + radical(C=CCJCO) +C8H11O(50) C 8H 11O 1 G 100.000 5000.000 949.45 1 + 2.54920818E+01 2.48143305E-02-7.09773834E-06 1.27083618E-09-9.73404916E-14 2 +-4.28618456E+03-1.15596898E+02-2.87809170E-01 6.80040110E-02 2.80231925E-05 3 +-9.59612594E-08 4.46137006E-11 3.55782635E+03 2.29671953E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(Isobutyl) +C8H11O(51) C 8H 11O 1 G 100.000 5000.000 1004.90 1 + 1.54920813E+01 3.82489831E-02-1.47599330E-05 2.74850806E-09-1.95936172E-13 2 +-2.56638529E+02-4.85527905E+01 5.58351028E-01 5.89946994E-02 1.20375530E-05 3 +-5.33514543E-08 2.32945498E-11 4.69863167E+03 3.32886701E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) +C6H7O3(52) C 6H 7O 3 G 100.000 5000.000 1061.49 1 + 1.57023967E+01 2.87103287E-02-1.22670358E-05 2.37905945E-09-1.71786097E-13 2 +-1.19151819E+04-4.88988708E+01 7.92017403E-01 5.74202586E-02-1.40099091E-05 3 +-2.09116840E-08 1.10567705E-11-7.20175006E+03 3.12164130E+01 4 + +! Thermo library: 2BF_thermo +C8H13O(53) C 8H 13O 1 G 10.000 3000.000 440.29 1 + 2.69908000E+00 7.60030000E-02-4.42056000E-05 1.24843000E-08-1.37151000E-12 2 + 2.77466000E+03 2.07040000E+01 2.82771000E+00 1.17338000E-01-3.29830000E-04 3 + 6.64213000E-07-4.95918000E-10 2.35135000E+03 1.55104000E+01 4 + +! Thermo library: BurkeH2O2 +H2O2(54) H 2O 2 G 100.000 5000.000 923.28 1 + 4.95153547E+00 3.54226732E-03-1.01038904E-06 1.61937599E-10-1.10205884E-14 2 +-1.81228012E+04-1.52921730E+00 3.72866433E+00 4.13384648E-03 5.67470353E-06 3 +-1.01861897E-08 4.28594840E-12-1.76963957E+04 5.35913619E+00 4 + +! Thermo library: 2BF_thermo +C8H13O2(55) C 8H 13O 2 G 10.000 3000.000 1158.57 1 + 1.26582000E+01 5.91093000E-02-2.98519000E-05 7.32329000E-09-7.05537000E-13 2 +-3.83156000E+04-3.54936000E+01 3.25869000E+00 7.54390000E-02-3.01202000E-05 3 +-4.53347000E-09 4.44475000E-12-3.50556000E+04 1.59068000E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H12O2(56) C 8H 12O 2 G 10.000 3000.000 1051.06 1 + 8.80494000E+00 6.42603000E-02-3.33163000E-05 8.35020000E-09-8.18702000E-13 2 +-4.44563000E+04-1.82260000E+01 3.63711000E+00 5.55207000E-02 1.96968000E-05 3 +-5.09892000E-08 1.94118000E-11-4.18009000E+04 1.44274000E+01 4 + +! Thermo library: CurranPentane +CdCCdCCJdO(57) C 5H 5O 1 G 200.000 5000.000 1399.00 1 + 1.53178000E+01 1.27353000E-02-4.35883000E-06 6.76913000E-10-3.92771000E-14 2 + 7.60583000E+03-5.43600000E+01-2.18492000E-01 5.92100000E-02-5.89241000E-05 3 + 2.97412000E-08-5.85245000E-12 1.20601000E+04 2.55969000E+01 4 + +! Thermo library: DFT_QCI_thermo +CHCHO(58) C 2H 2O 1 G 100.000 5000.000 969.35 1 + 7.73857770E+00 3.93436297E-03-1.33191249E-06 2.69037465E-10-2.15564636E-14 2 + 1.67208307E+04-1.46534127E+01 3.32152972E+00 9.95618464E-03 8.23604256E-06 3 +-1.93001870E-08 8.37532054E-12 1.81505831E+04 9.47653313E+00 4 + +! Thermo library: CH +C#CCCCC(59) C 6H 10 G 100.000 5000.000 1478.25 1 + 1.17814129E+01 3.08860023E-02-1.23035396E-05 2.19703565E-09-1.47487865E-13 2 + 9.07611045E+03-3.36763120E+01 1.09982062E+00 5.97893920E-02-4.16322406E-05 3 + 1.54238226E-08-2.38439090E-12 1.22341183E+04 2.20311758E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + +! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H12O2(60) C 8H 12O 2 G 100.000 5000.000 956.23 1 + 2.52845111E+01 2.88388075E-02-8.95650409E-06 1.63688471E-09-1.23515040E-13 2 +-4.78719457E+04-1.04880293E+02-4.11795810E-01 7.02428871E-02 2.97614771E-05 3 +-9.76316655E-08 4.47255074E-11-3.99362715E+04 3.37377661E+01 4 + +! Thermo library: DFT_QCI_thermo +CH2CO(61) C 2H 2O 1 G 100.000 5000.000 954.86 1 + 5.88243931E+00 5.80175442E-03-1.91267461E-06 3.35921095E-10-2.37401055E-14 2 +-8.11472342E+03-6.74192146E+00 3.48302322E+00 8.32983950E-03 5.93439418E-06 3 +-1.33942363E-08 5.73146242E-12-7.31353185E+03 6.51896559E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CCJCO) +C8H12O2(62) C 8H 12O 2 G 100.000 5000.000 948.39 1 + 2.86705967E+01 2.53151976E-02-7.43392053E-06 1.25777489E-09-9.00104962E-14 2 +-2.71887541E+04-1.17270961E+02-1.71686862E+00 1.06237996E-01-6.07052981E-05 3 +-1.38180824E-08 1.77292374E-11-1.93003528E+04 3.89216729E+01 4 + +! Thermo library: primaryThermoLibrary +H2(63) H 2 G 100.000 5000.000 1959.09 1 + 2.78812665E+00 5.87691847E-04 1.58986586E-07-5.52691197E-11 4.34276123E-15 2 +-5.96121152E+02 1.12964916E-01 3.43536449E+00 2.12707098E-04-2.78617661E-07 3 + 3.40261375E-10-7.76017659E-14-1.03135986E+03-3.90841876E+00 4 + +! Thermo library: 2BF_thermo +C7H8O(64) C 7H 8O 1 G 10.000 3000.000 350.92 1 +-1.50772000E+00 6.64957000E-02-4.23677000E-05 1.28938000E-08-1.50218000E-12 2 +-7.91649000E+02 3.57968000E+01 3.93819000E+00 4.41581000E-03 2.23009000E-04 3 +-4.91293000E-07 3.57711000E-10-1.17384000E+03 1.52268000E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib +C6H6O(65) C 6H 6O 1 G 10.000 3000.000 544.58 1 +-1.50358000E+00 5.70902000E-02-3.81717000E-05 1.21239000E-08-1.46421000E-12 2 + 5.41161000E+02 3.17658000E+01 3.93169000E+00 3.99842000E-03 1.44338000E-04 3 +-2.55706000E-07 1.41873000E-10 1.44451000E+02 1.06399000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd- +! Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) +C6H6O(66) C 6H 6O 1 G 100.000 5000.000 1405.19 1 + 1.18733327E+01 2.61443188E-02-1.11518670E-05 2.06281805E-09-1.41577862E-13 2 + 2.73771588E+04-3.08442170E+01 1.32440980E+00 5.61727808E-02-4.32063905E-05 3 + 1.72705009E-08-2.84720554E-12 3.03418068E+04 2.36366914E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C7H8O(67) C 7H 8O 1 G 100.000 5000.000 929.88 1 + 1.97153494E+01 1.93852760E-02-5.14985260E-06 8.07032106E-10-5.58877824E-14 2 + 1.32350475E+04-7.25037370E+01 3.06202624E-01 6.72865366E-02-2.50091596E-05 3 +-2.61154691E-08 1.82484429E-11 1.83833472E+04 2.79966354E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(68) C 7H 8O 1 G 100.000 5000.000 927.13 1 + 2.48315934E+01 9.13320140E-03 9.65938088E-07-2.76160940E-10 8.14923421E-15 2 +-6.77688471E+03-1.08551715E+02 1.15698885E+00 3.14898244E-02 9.38786555E-05 3 +-1.59905664E-07 6.80807504E-11 1.04204023E+03 2.23660543E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C7H8O(69) C 7H 8O 1 G 100.000 5000.000 938.35 1 + 2.52453760E+01 1.00503456E-02-9.48912673E-07 1.44683770E-10-2.01621263E-14 2 + 8.84031607E+03-1.07667539E+02 4.78383151E-01 5.25705360E-02 3.18800707E-05 3 +-9.47944144E-08 4.43541786E-11 1.62643922E+04 2.50351555E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(methyleneoxirane) +C8H12O2(70) C 8H 12O 2 G 100.000 5000.000 936.42 1 + 3.28431148E+01 1.63199757E-02-2.46758179E-06 3.64313205E-10-3.48174688E-14 2 +-3.45990759E+04-1.44404708E+02-1.31927913E+00 8.74572659E-02 3.38353519E-06 3 +-8.90917176E-08 4.66178812E-11-2.49218734E+04 3.56737650E+01 4 + +! Thermo library: primaryThermoLibrary +CO(71) C 1O 1 G 100.000 5000.000 1571.62 1 + 2.91303485E+00 1.64662385E-03-6.88638052E-07 1.21042316E-10-7.84056031E-15 2 +-1.41808678E+04 6.71064294E+00 3.56838092E+00-8.52134725E-04 2.48920193E-06 3 +-1.56333269E-09 3.13601889E-13-1.42842550E+04 3.57911825E+00 4 + +! Thermo library: DFT_QCI_thermo +C4H5-N(72) C 4H 5 G 100.000 5000.000 937.72 1 + 1.29704389E+01 6.69132397E-03-1.00073711E-06 1.67609542E-10-1.71443095E-14 2 + 3.82796987E+04-4.39473732E+01 2.64256537E+00 1.63335672E-02 3.86229728E-05 3 +-6.71383146E-08 2.83605805E-11 4.17296359E+04 1.32819832E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +C4H5(73) C 4H 5 G 10.000 3000.000 571.43 1 + 1.80522000E+00 3.21821000E-02-2.09448000E-05 6.63747000E-09-8.08700000E-13 2 + 5.15607000E+04 1.52194000E+01 3.93948000E+00 3.49602000E-03 9.04391000E-05 3 +-1.65406000E-07 9.28770000E-11 5.15412000E+04 8.08093000E+00 4 + +! Thermo library: JetSurF2.0 +c-C4H5(74) C 4H 5 G 298.000 3000.000 1000.00 1 + 6.74672000E+00 1.72830000E-02-6.51686000E-06 9.89176000E-10-3.46049000E-14 2 + 3.28084000E+04-1.29129000E+01-2.63976000E+00 4.15492000E-02-2.19210000E-05 3 +-4.65590000E-09 6.13489000E-12 3.53738000E+04 3.57018000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(methyleneoxirane) +C8H12O2(75) C 8H 12O 2 G 100.000 5000.000 923.76 1 + 3.70571243E+01 8.82082147E-03 2.02044419E-06-5.39025751E-10 2.80586166E-14 2 +-3.73781718E+04-1.69139467E+02-1.59062684E+00 8.95431273E-02 1.16099635E-05 3 +-1.08977404E-07 5.68492751E-11-2.65418418E+04 3.42543973E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + +! group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ) +C4H5O2(76) C 4H 5O 2 G 100.000 5000.000 969.56 1 + 1.26848130E+01 1.50437644E-02-5.25929537E-06 1.01223476E-09-7.69917912E-14 2 + 1.99633125E+04-3.83936509E+01 2.26099251E+00 2.47794061E-02 3.11485394E-05 3 +-5.94121659E-08 2.46287722E-11 2.35483222E+04 1.96370244E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H5O2(77) C 2H 5O 2 G 100.000 5000.000 1009.29 1 + 7.15145375E+00 1.56282147E-02-6.04673667E-06 1.12072539E-09-7.93644919E-14 2 +-5.83974985E+03-9.07472578E+00 2.88895036E+00 1.85231843E-02 1.04545896E-05 3 +-2.35203950E-08 9.42795251E-12-4.26635662E+03 1.50608494E+01 4 + +! Thermo library: 2FFOH_thermo_wo_rotors +[CH]1C2CC12(78) C 4H 5 G 10.000 3000.000 640.72 1 +-2.88581000E-01 3.47828000E-02-2.17122000E-05 6.49390000E-09-7.43773000E-13 2 + 5.01502000E+04 2.43607000E+01 4.20573000E+00-1.63335000E-02 1.51940000E-04 3 +-2.30359000E-07 1.13589000E-10 5.00476000E+04 8.37246000E+00 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + radical(C=CCJCO) + radical(Cds_S) +C8H12O2(79) C 8H 12O 2 G 100.000 5000.000 1800.99 1 + 2.47191858E+01 3.94986869E-02-1.81377694E-05 3.40096783E-09-2.31433666E-13 2 +-2.22476856E+04-1.00842874E+02-7.01443926E-01 9.59574627E-02-6.51605035E-05 3 + 2.08070801E-08-2.64760068E-12-1.30911510E+04 3.67530612E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H2O(80) C 2H 2O 1 G 100.000 5000.000 945.06 1 + 6.90178035E+00 4.59360576E-03-1.36480517E-06 2.32155864E-10-1.65662593E-14 2 + 3.02283525E+04-1.08670382E+01 3.31418663E+00 1.19133585E-02-4.99567374E-07 3 +-9.18412686E-09 4.80382397E-12 3.12576705E+04 8.09649380E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C7H8O(81) C 7H 8O 1 G 100.000 5000.000 1029.30 1 + 1.07043722E+01 3.46608277E-02-1.44040713E-05 2.77206133E-09-2.00093497E-13 2 +-5.23089995E+03-2.76127673E+01 1.81356392E+00 3.34506364E-02 3.94738825E-05 3 +-6.58778110E-08 2.46719935E-11-1.50625721E+03 2.47392498E+01 4 + +! Thermo library: 2FFOH_thermo + radical(C=CJC=C) +C5H5O3(82) C 5H 5O 3 G 100.000 5000.000 768.51 1 + 8.20494254E+00 3.41962929E-02-1.62251952E-05 3.14444349E-09-2.21353158E-13 2 + 1.84888609E+03-1.15459491E+01 9.78956286E-01 7.18039286E-02-8.96235281E-05 3 + 6.68113636E-08-2.09310028E-11 2.95961536E+03 2.14131684E+01 4 + +! Thermo library: primaryThermoLibrary +P1_44(83) C 1H 4 G 100.000 5000.000 1084.12 1 + 9.08269242E-01 1.14540800E-02-4.57173500E-06 8.29190911E-10-5.66314272E-14 2 +-9.71997598E+03 1.39930745E+01 4.20541463E+00-5.35556659E-03 2.51123028E-05 3 +-2.13762551E-08 5.97522768E-12-1.01619433E+04-9.21277081E-01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(2,3-Dihydrofuran) +C8H12O2(84) C 8H 12O 2 G 100.000 5000.000 938.42 1 + 2.30264045E+01 3.03209626E-02-8.65157411E-06 1.43675693E-09-1.01976767E-13 2 +-4.75969438E+04-9.29715026E+01-4.41774753E-01 7.61019363E-02 4.88886236E-06 3 +-6.97886976E-08 3.52851436E-11-4.08035629E+04 3.14850133E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H12O2(85) C 8H 12O 2 G 100.000 5000.000 950.49 1 + 2.67368332E+01 2.59582228E-02-7.30189970E-06 1.32944307E-09-1.03866781E-13 2 +-4.85054494E+04-1.12544494E+02-3.48127162E-01 6.59866486E-02 4.62380917E-05 3 +-1.18082615E-07 5.28349860E-11-4.00159958E+04 3.43227954E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=CCJCO) +C6H8O(86) C 6H 8O 1 G 100.000 5000.000 1015.17 1 + 1.56085603E+01 2.42139432E-02-9.11820894E-06 1.65760535E-09-1.16092578E-13 2 + 7.23778972E+03-5.20220849E+01 6.79045101E-01 6.30300813E-02-3.69067922E-05 3 + 4.90807572E-10 4.95259796E-12 1.13000585E+04 2.53072664E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(O2s-OsH) + +! group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(ROOJ) +C5H5O5(87) C 5H 5O 5 G 100.000 5000.000 893.15 1 + 8.82498247E+00 4.06107098E-02-2.02927993E-05 4.04929832E-09-2.91012731E-13 2 +-1.43086799E+04-5.68738091E+00 8.46424536E-01 7.63432780E-02-8.03044158E-05 3 + 4.88437167E-08-1.28294597E-11-1.28834840E+04 3.19028883E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) +! + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(methyleneoxirane) +C6H8O(88) C 6H 8O 1 G 100.000 5000.000 935.67 1 + 2.00715272E+01 1.37551157E-02-2.74416464E-06 4.33634236E-10-3.57375649E-14 2 +-7.63479737E+02-8.14619054E+01 1.01649185E+00 4.63883382E-02 2.32161790E-05 3 +-7.38341098E-08 3.47089145E-11 4.93974845E+03 2.06222227E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds- +! Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C6H8O(89) C 6H 8O 1 G 100.000 5000.000 929.97 1 + 2.38034476E+01 7.11261536E-03 1.58357704E-06-3.46259735E-10 1.04359173E-14 2 +-1.80213447E+04-1.05675714E+02 1.66475715E+00 1.87927688E-02 1.17494951E-04 3 +-1.80038065E-07 7.42843648E-11-1.02910843E+04 1.89465027E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(90) C 6H 8O 1 G 100.000 5000.000 953.26 1 + 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 +-5.96544207E+01-7.83677004E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 +-7.59591395E-08 3.42149440E-11 5.67718408E+03 2.12528640E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) +C5H4O4(91) C 5H 4O 4 G 100.000 5000.000 1451.40 1 + 1.27068024E+01 2.92559242E-02-1.55347910E-05 3.14767021E-09-2.26133105E-13 2 +-3.41815622E+04-3.41235752E+01 1.49478557E+00 6.01557782E-02-4.74693102E-05 3 + 1.78160390E-08-2.75272165E-12-3.09269366E+04 2.41447264E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + ring(Furan) + radical(C=C(C)OJ) +C5H3O3(92) C 5H 3O 3 G 100.000 5000.000 1285.72 1 + 1.52626458E+01 1.60742644E-02-7.77652511E-06 1.54556476E-09-1.10727212E-13 2 +-3.36609786E+04-5.14828445E+01 1.34354436E+00 5.00249212E-02-3.64736785E-05 3 + 1.07675950E-08-8.03751709E-13-2.93086996E+04 2.21732539E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(93) C 6H 8O 1 G 10.000 3000.000 907.38 1 + 4.38916000E+00 4.75629000E-02-2.62339000E-05 6.99501000E-09-7.26920000E-13 2 + 3.78433000E+03 5.00897000E+00 3.68354000E+00 3.43724000E-02 2.25190000E-05 3 +-4.86233000E-08 2.00519000E-11 4.58345000E+03 1.20424000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-OdCsH) + ring(Cyclopentane) + radical(ROOJ) +C5H3O5(94) C 5H 3O 5 G 100.000 5000.000 927.43 1 + 3.28768752E+01-7.47363555E-03 7.33290692E-06-1.37367136E-09 7.96008098E-14 2 +-4.99862706E+04-1.45136948E+02 3.47692923E-01 4.70311653E-02 5.79367733E-05 3 +-1.37492412E-07 6.36587323E-11-4.02628683E+04 2.92388068E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(95) C 6H 8O 1 G 10.000 3000.000 408.41 1 +-2.04980000E+00 6.26945000E-02-3.94724000E-05 1.19508000E-08-1.39248000E-12 2 +-1.65116000E+04 3.57307000E+01 3.94571000E+00 3.53401000E-03 1.79427000E-04 3 +-3.48007000E-07 2.20564000E-10-1.69976000E+04 1.22197000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsOsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + +! group(Cds-OdCsH) + ring(Cyclopentane) + radical(C=OCCJ=O) +C5H3O3(96) C 5H 3O 3 G 100.000 5000.000 946.75 1 + 1.97331547E+01 6.15895422E-03-6.97072395E-07 1.67351053E-10-2.20254229E-14 2 +-2.81141921E+04-7.63333455E+01 1.61064708E+00 3.26491772E-02 3.66737996E-05 3 +-8.20174716E-08 3.64329411E-11-2.24384255E+04 2.19581593E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=C(C)OJ) +C4H3O2(97) C 4H 3O 2 G 100.000 5000.000 942.81 1 + 1.38396235E+01 6.74274289E-03-1.13808720E-06 2.16038393E-10-2.18942822E-14 2 +-1.85553437E+04-4.66886968E+01 2.54529099E+00 1.72296973E-02 4.17289295E-05 3 +-7.22045883E-08 3.03472941E-11-1.47620586E+04 1.59573551E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + ring(Cyclopentane) + radical(ROOJ) +C4H3O4(98) C 4H 3O 4 G 100.000 5000.000 955.23 1 + 1.91418705E+01 7.68909910E-03-1.76057843E-06 4.02976406E-10-3.97196595E-14 2 +-3.03856122E+04-7.24230806E+01 1.69730441E+00 3.05823529E-02 4.10493227E-05 3 +-8.44416667E-08 3.65514143E-11-2.47646495E+04 2.29153300E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(CCsJOH) +C8H12O2(99) C 8H 12O 2 G 100.000 5000.000 1072.35 1 + 1.89833067E+01 4.07749767E-02-1.63585634E-05 2.95932792E-09-2.01982425E-13 2 +-1.36795821E+04-5.99312162E+01-1.38790055E+00 1.16762242E-01-1.22649475E-04 3 + 6.90391594E-08-1.56073828E-11-9.31057542E+03 3.97710343E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO) +C8H12O2(100) C 8H 12O 2 G 100.000 5000.000 954.46 1 + 2.51326812E+01 2.90131565E-02-9.27897861E-06 1.56167747E-09-1.06751411E-13 2 +-1.33416138E+04-9.35341292E+01-1.57708237E+00 1.08742972E-01-8.39643209E-05 3 + 1.83735854E-08 4.74999130E-12-6.77593134E+03 4.17651200E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +! + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s3_5_5_ene_1) + radical(C=C(C)OJ) +C4H3O4(101) C 4H 3O 4 G 100.000 5000.000 2564.13 1 + 3.38742210E+01 7.38478087E-04-3.44434512E-06 7.43500536E-10-4.83251292E-14 2 +-4.52563137E+04-1.72124637E+02 2.82252821E+00 4.27797269E-02-2.42949165E-05 3 + 5.19134580E-09-3.87095128E-13-2.72286417E+04 1.10225915E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) +C8H12O2(102) C 8H 12O 2 G 100.000 5000.000 1047.58 1 + 1.63427876E+01 4.46310784E-02-1.83796980E-05 3.49073530E-09-2.49064218E-13 2 +-4.58251219E+04-5.32493480E+01 1.09507271E-01 6.82493325E-02 2.73706676E-06 3 +-4.49079181E-08 1.96441877E-11-4.03188334E+04 3.58691586E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) +C8H13O2(103) C 8H 13O 2 G 100.000 5000.000 935.01 1 + 2.91900314E+01 2.50289016E-02-6.51399033E-06 1.02935604E-09-7.26387571E-14 2 +-4.36032497E+04-1.19804842E+02-1.77093014E+00 1.06788131E-01-5.63522446E-05 3 +-2.14212037E-08 2.14342110E-11-3.55976177E+04 3.93328761E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) +C8H12O2(104) C 8H 12O 2 G 100.000 5000.000 705.19 1 + 4.41640582E+00 7.06030232E-02-3.56559772E-05 7.09730415E-09-5.06954727E-13 2 +-3.91507646E+04 1.61244257E+01-4.00606036E-01 1.06884433E-01-1.31884737E-04 3 + 1.16083546E-07-4.55305334E-11-3.86941235E+04 3.61018964E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Cyclopentene) +C7H8O(105) C 7H 8O 1 G 100.000 5000.000 987.03 1 + 1.48262335E+01 2.78293406E-02-1.05424328E-05 2.00911026E-09-1.47566301E-13 2 +-3.66920579E+03-5.03827026E+01 1.37747739E+00 4.03807467E-02 3.41358772E-05 3 +-7.12283173E-08 2.93089961E-11 1.02912197E+03 2.46757878E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(106) C 8H 10O 1 G 10.000 3000.000 978.89 1 + 5.99719000E+00 5.92058000E-02-3.17889000E-05 8.22197000E-09-8.28918000E-13 2 +-7.67262000E+03-4.33782000E+00 3.81184000E+00 3.89082000E-02 4.41010000E-05 3 +-7.39641000E-08 2.79506000E-11-5.84445000E+03 1.33112000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C8H10O(107) C 8H 10O 1 G 100.000 5000.000 936.11 1 + 2.49372008E+01 1.87675218E-02-3.51856027E-06 5.70200294E-10-4.98529572E-14 2 +-1.11717098E+04-1.07530915E+02 4.92993957E-01 4.72855228E-02 7.24554312E-05 3 +-1.40184804E-07 6.06809699E-11-3.26820708E+03 2.65546944E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CHO(108) C 1H 1O 1 G 100.000 5000.000 1112.10 1 + 3.05135561E+00 4.11707457E-03-1.75587004E-06 3.29304141E-10-2.29175108E-14 2 + 3.93008200E+03 7.67467836E+00 4.05936505E+00-1.73847559E-03 9.14984703E-06 3 +-8.01135949E-09 2.25739000E-12 3.84377613E+03 3.32449351E+00 4 + +! Thermo library: DFT_QCI_thermo +CH2CHCHO(109) C 3H 4O 1 G 100.000 5000.000 1025.08 1 + 7.26657113E+00 1.39912594E-02-5.65427980E-06 1.07053308E-09-7.65806678E-14 2 +-1.10866549E+04-1.37042087E+01 2.94493878E+00 1.75279708E-02 8.67185298E-06 3 +-2.09295145E-08 8.38205841E-12-9.50047058E+03 1.06674828E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Furan) +C8H10O(110) C 8H 10O 1 G 100.000 5000.000 1123.38 1 + 1.27654695E+01 4.14758593E-02-1.81311321E-05 3.48265293E-09-2.47149081E-13 2 +-1.01162783E+04-3.57585512E+01 8.87799521E-01 5.55808875E-02 6.72783165E-07 3 +-3.00125408E-08 1.21777008E-11-5.66904289E+03 3.08425459E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H10O(111) C 8H 10O 1 G 100.000 5000.000 931.11 1 + 2.96742612E+01 1.10764135E-02 5.87721134E-07-1.86173319E-10-1.32858314E-15 2 +-1.35328135E+04-1.34173247E+02 3.69197346E-01 4.32747489E-02 9.96561513E-05 3 +-1.79188836E-07 7.70766957E-11-4.01403431E+03 2.69251011E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(C=CJC=C) +C5H5O3(112) C 5H 5O 3 G 100.000 5000.000 937.89 1 + 2.14893936E+01 1.01086352E-02-1.69673273E-06 2.68628116E-10-2.50847069E-14 2 +-3.49976209E+03-8.67887619E+01 8.40782107E-01 5.06886967E-02 9.34544494E-06 3 +-6.15622548E-08 3.08455656E-11 2.46189003E+03 2.26384837E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopentane) +C6H8O(113) C 6H 8O 1 G 100.000 5000.000 944.66 1 + 1.59312573E+01 2.00851031E-02-5.50073352E-06 9.83107088E-10-7.64034874E-14 2 +-9.59180572E+03-5.98786541E+01 1.92537304E+00 2.36063532E-02 7.74867051E-05 3 +-1.20095099E-07 4.85100498E-11-4.45661354E+03 2.00685393E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(cyclopropanone) +C8H12O2(114) C 8H 12O 2 G 100.000 5000.000 952.25 1 + 2.52024231E+01 2.96682661E-02-9.33487501E-06 1.59583468E-09-1.11896165E-13 2 +-3.21119249E+04-1.01166760E+02-1.28286592E+00 9.84787825E-02-5.08697539E-05 3 +-1.61315744E-08 1.68303477E-11-2.51434692E+04 3.54176959E+01 4 + +! Thermo library: thermo_DFT_CCSDTF12_BAC +CH2O(115) C 1H 2O 1 G 100.000 5000.000 1070.44 1 + 2.21173406E+00 7.94264082E-03-3.34192150E-06 6.28469298E-10-4.40429721E-14 2 +-1.42974498E+04 1.13048439E+01 4.12927626E+00-4.08399272E-03 2.03228647E-05 3 +-1.83523380E-08 5.37972022E-12-1.44294639E+04 3.22419098E+00 4 + +! Thermo library: 2BF_thermo +C8H13O2(116) C 8H 13O 2 G 10.000 3000.000 172.69 1 + 1.94883000E+00 8.82890000E-02-5.69798000E-05 1.77579000E-08-2.12429000E-12 2 +-3.51130000E+04 1.84347000E+01 3.77815000E+00 2.56921000E-02 6.62404000E-04 3 +-3.43751000E-06 5.98160000E-09-3.51461000E+04 1.36953000E+01 4 + +! Thermo library: CH + radical(C=CC=CCJ) + radical(C=CC=CCJ) +C6H8(117) C 6H 8 G 100.000 5000.000 964.82 1 + 1.28342492E+01 2.35604551E-02-7.94561142E-06 1.45847804E-09-1.06798248E-13 2 + 2.72368311E+04-3.92222668E+01 1.91428643E+00 3.03814034E-02 4.12306673E-05 3 +-7.38283460E-08 3.01046067E-11 3.11336680E+04 2.23438490E+01 4 + +! Thermo library: JetSurF2.0 +cC6H8-13(118) C 6H 8 G 298.000 5000.000 1374.00 1 + 1.80508000E+01 1.97853000E-02-7.09477000E-06 1.13690000E-09-6.74331000E-14 2 + 5.44318000E+02-8.38058000E+01-9.28596000E+00 7.90151000E-02-5.35608000E-05 3 + 1.65155000E-08-1.81087000E-12 1.03775000E+04 6.44512000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + Estimated bicyclic component: +! polycyclic(s2_4_5_ane) - ring(Tetrahydrofuran) - ring(Cyclobutane) + ring(2,3-Dihydrofuran) + ring(Cyclobutene) +C8H10O(119) C 8H 10O 1 G 100.000 5000.000 1143.86 1 + 1.41150967E+01 4.03664379E-02-1.81523062E-05 3.53056514E-09-2.51918923E-13 2 + 4.94762785E+03-5.11649063E+01 7.30865472E-01 5.86676694E-02-4.77466286E-06 3 +-2.60504446E-08 1.09744017E-11 9.87421130E+03 2.33559243E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) +C6H8(120) C 6H 8 G 100.000 5000.000 982.46 1 + 1.14504698E+01 2.51393872E-02-9.35041629E-06 1.75509978E-09-1.27608191E-13 2 + 2.25583988E+04-3.57768136E+01 2.05480921E+00 2.86397006E-02 3.83663674E-05 3 +-6.66297956E-08 2.64360477E-11 2.60818017E+04 1.79214575E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cyclopentane) +C8H10O(121) C 8H 10O 1 G 100.000 5000.000 943.92 1 + 2.20021623E+01 2.31081359E-02-5.92386574E-06 1.05613552E-09-8.43092562E-14 2 +-5.71668870E+03-8.78233102E+01 8.84919116E-01 3.96748312E-02 8.36301146E-05 3 +-1.44037496E-07 6.00209217E-11 1.51845086E+03 3.00442003E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsHH) + group(Cds-CdsHH) +C6H8(122) C 6H 8 G 100.000 5000.000 941.21 1 + 1.69617903E+01 1.57224789E-02-4.10136391E-06 6.95779347E-10-5.26557420E-14 2 + 1.29062400E+04-6.44087581E+01 1.38433560E+00 4.14404627E-02 1.94312828E-05 3 +-6.16723579E-08 2.86519359E-11 1.76317437E+04 1.93255527E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C7H8O(123) C 7H 8O 1 G 10.000 3000.000 406.52 1 +-9.40128000E-01 6.56655000E-02-4.13773000E-05 1.24912000E-08-1.44852000E-12 2 +-3.96723000E+03 3.02579000E+01 3.91245000E+00 6.10783000E-03 2.21960000E-04 3 +-4.90830000E-07 3.52032000E-10-4.26417000E+03 1.24152000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds- +! Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=C) +C7H8O(124) C 7H 8O 1 G 100.000 5000.000 924.79 1 + 2.20368702E+01 1.61704085E-02-3.58494740E-06 5.11356961E-10-3.58528046E-14 2 + 2.34478637E+04-8.58989985E+01 1.97764035E-02 7.25171680E-02-3.19097891E-05 3 +-2.45349812E-08 1.90256117E-11 2.91828560E+04 2.75891505E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H6O(125) C 6H 6O 1 G 10.000 3000.000 543.76 1 +-9.43054000E-01 5.54485000E-02-3.65534000E-05 1.14876000E-08-1.37740000E-12 2 +-3.28963000E+03 2.91546000E+01 3.92468000E+00 4.43281000E-03 1.46128000E-04 3 +-2.63917000E-07 1.48889000E-10-3.59418000E+03 1.07036000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO) +C4H3O2(126) C 4H 3O 2 G 100.000 5000.000 952.28 1 + 1.34350832E+01 7.51484562E-03-1.93164945E-06 3.76651239E-10-3.22397539E-14 2 +-6.00711924E+03-4.19798315E+01 2.39592595E+00 2.28705502E-02 2.27323624E-05 3 +-5.10899502E-08 2.24576358E-11-2.49843088E+03 1.81213653E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-CdsCsH) + +! group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + missing(Cdd-CdO2d) + radical(ROOJ) +C5H5O3(127) C 5H 5O 3 G 100.000 5000.000 858.97 1 + 9.02302669E+00 3.15578142E-02-1.47527481E-05 2.74789442E-09-1.85524208E-13 2 + 4.50529622E+03-9.22307919E+00 3.81256786E-01 8.79040660E-02-1.41270522E-04 3 + 1.22767046E-07-4.14689342E-11 5.39580674E+03 2.76965623E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) +C4H4O2(128) C 4H 4O 2 G 100.000 5000.000 935.19 1 + 1.75546664E+01 3.42295273E-03 8.96167193E-07-1.70642292E-10 3.12290854E-15 2 +-3.62943372E+04-6.85997849E+01 2.18330074E+00 2.11463262E-02 4.94959735E-05 3 +-8.97264327E-08 3.86227305E-11-3.13193166E+04 1.57558536E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + +! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + radical(C=CC=CCJ) + radical(C=CC=CCJ) +C6H6O(129) C 6H 6O 1 G 100.000 5000.000 1576.18 1 + 1.08098313E+01 2.62759978E-02-1.01004446E-05 1.74983502E-09-1.14829626E-13 2 + 1.99434607E+04-2.41877931E+01 1.49713546E+00 4.99095718E-02-3.25917494E-05 3 + 1.12628325E-08-1.62369809E-12 2.28791590E+04 2.49779011E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + ring(Furan) +C7H8O(130) C 7H 8O 1 G 100.000 5000.000 1302.69 1 + 1.30193005E+01 3.45252827E-02-1.50927159E-05 2.82638597E-09-1.94988601E-13 2 + 3.09086285E+04-2.92269582E+01 9.99550368E-01 5.71955653E-02-2.48030180E-05 3 +-5.93967751E-10 2.07149725E-12 3.52482502E+04 3.65764366E+01 4 + +! Thermo group additivity estimation: missing(O2d-Cdd) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cd-Cd(CCO)H) + +! group(Cds-(Cdd-O2d)CsH) + missing(Cdd-CdO2d) + ring(Methylene_cyclopropane) +C6H6O(131) C 6H 6O 1 G 100.000 5000.000 1109.38 1 + 1.14251121E+01 2.44531307E-02-9.92181307E-06 1.83603502E-09-1.27834896E-13 2 + 1.79160291E+04-3.11478257E+01 1.51544649E+00 4.69655971E-02-2.24890740E-05 3 +-1.35168145E-09 3.01073491E-12 2.09281382E+04 2.13551796E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) +! + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclobutane) + ring(Cyclopentene) +C7H8O3(132) C 7H 8O 3 G 100.000 5000.000 955.16 1 + 2.72417892E+01 1.81410704E-02-4.63388725E-06 1.06498887E-09-1.01668696E-13 2 +-3.57563143E+04-1.20046916E+02 1.34346453E+00 1.41459914E-02 1.78236650E-04 3 +-2.49830370E-07 9.78280669E-11-2.56792751E+04 3.05616654E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-OdCsCs) + group(Cds-CdsHH) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H6O(133) C 6H 6O 1 G 100.000 5000.000 1032.77 1 + 1.13152301E+01 2.83774391E-02-1.27172849E-05 2.56205302E-09-1.90155193E-13 2 + 3.43424435E+04-2.50336407E+01 2.18850568E+00 2.40202250E-02 5.12795267E-05 3 +-7.59741515E-08 2.78318982E-11 3.83451555E+04 2.95435785E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclopentene) + radical(C=OCOJ) + radical(CCOJ) +C7H8O3(134) C 7H 8O 3 G 100.000 5000.000 1043.37 1 + 1.48061697E+01 3.80084665E-02-1.62489244E-05 3.16033329E-09-2.29004473E-13 2 +-1.49901053E+04-4.36637924E+01 8.74982988E-01 5.16707016E-02 2.12509927E-05 3 +-5.73114577E-08 2.30089253E-11-9.91961523E+03 3.45050548E+01 4 + +! Thermo library: BurkeH2O2 +CO2(135) C 1O 2 G 100.000 5000.000 988.19 1 + 4.55073003E+00 2.90725297E-03-1.14641375E-06 2.25793643E-10-1.69522862E-14 2 +-4.89860166E+04-1.45671816E+00 3.27789801E+00 2.75787862E-03 7.12767997E-06 3 +-1.07852054E-08 4.14216844E-12-4.84756030E+04 5.97857430E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-OdCsH) + ring(Cyclopentene) +C6H8O(136) C 6H 8O 1 G 100.000 5000.000 992.31 1 + 1.18023647E+01 2.85449047E-02-1.10676577E-05 2.11553110E-09-1.54732642E-13 2 +-1.46786972E+04-3.57812856E+01 1.97093684E+00 2.85881351E-02 4.87080758E-05 3 +-7.82470307E-08 3.02203114E-11-1.07784975E+04 2.13944742E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(137) C 6H 8O 1 G 10.000 3000.000 415.01 1 +-2.24759000E+00 6.32592000E-02-4.00525000E-05 1.21819000E-08-1.42391000E-12 2 +-1.37654000E+04 3.69293000E+01 3.94577000E+00 3.48377000E-03 1.76294000E-04 3 +-3.35829000E-07 2.08503000E-10-1.42788000E+04 1.25052000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) +C6H8O(138) C 6H 8O 1 G 100.000 5000.000 935.32 1 + 1.90616079E+01 1.48119332E-02-2.52747355E-06 4.11246522E-10-3.81827829E-14 2 +-1.56582595E+04-7.83133828E+01 1.78967116E+00 2.27900346E-02 9.03427196E-05 3 +-1.41098034E-07 5.79161312E-11-9.54530471E+03 1.92652601E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + radical(C=C(C)OJ) + radical(C=CC=CCJ) +C6H8O(139) C 6H 8O 1 G 100.000 5000.000 964.35 1 + 1.40474483E+01 2.48896778E-02-8.54241536E-06 1.47056204E-09-1.00235861E-13 2 + 4.31101858E+03-4.28395933E+01 9.17054661E-01 5.88479234E-02-2.94686445E-05 3 +-6.11153658E-09 7.58125109E-12 7.79693542E+03 2.49738252E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(140) C 6H 8O 1 G 100.000 5000.000 953.26 1 + 1.95188662E+01 1.56562378E-02-4.40076451E-06 8.22350743E-10-6.56910092E-14 2 +-5.96544207E+01-7.76745532E+01 1.10791146E+00 4.39018448E-02 2.82711080E-05 3 +-7.59591395E-08 3.42149440E-11 5.67718408E+03 2.19460112E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + +! group(CdJ2_singlet-Cds) +C6H10(141) C 6H 10 G 100.000 5000.000 1277.66 1 + 8.90571165E+00 3.66915291E-02-1.58640068E-05 2.96350369E-09-2.04891764E-13 2 + 3.35467132E+04-1.60438982E+01 1.34117453E+00 6.03739530E-02-4.36676183E-05 3 + 1.74710429E-08-3.04357911E-12 3.54796985E+04 2.23041770E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) +! + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(methyleneoxirane) +C6H8O(142) C 6H 8O 1 G 100.000 5000.000 928.77 1 + 2.48102708E+01 6.06123684E-03 1.36367682E-06-3.23101378E-10 1.28164285E-14 2 +-3.12531801E+03-1.08113763E+02 8.92818212E-01 4.23755523E-02 5.04270381E-05 3 +-1.12856791E-07 5.11155455E-11 4.19391610E+03 2.09922212E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(143) C 8H 10O 1 G 10.000 3000.000 958.58 1 + 5.60775000E+00 6.00434000E-02-3.25332000E-05 8.51279000E-09-8.68876000E-13 2 +-1.18282000E+04-3.00409000E+00 3.65213000E+00 4.44533000E-02 2.90278000E-05 3 +-6.01486000E-08 2.37792000E-11-1.03620000E+04 1.20397000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + +! group(Cds-CdsHH) + ring(cyclopropanone) +C6H8O(144) C 6H 8O 1 G 100.000 5000.000 995.47 1 + 1.31172456E+01 2.66401045E-02-9.83936076E-06 1.77623544E-09-1.24219798E-13 2 + 2.07099591E+03-4.10549994E+01 1.18951672E+00 5.14179397E-02-1.22916837E-05 3 +-1.99431447E-08 1.11973791E-11 5.59277342E+03 2.21965526E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(CsJ2_singlet-CsH) + ring(Furan) +C8H10O(145) C 8H 10O 1 G 100.000 5000.000 2551.18 1 + 3.28172540E+01 2.00750956E-02-9.06469507E-06 1.55350720E-09-9.51169117E-14 2 + 1.33418830E+04-1.45883907E+02 1.06996909E+00 6.77981412E-02-3.59166548E-05 3 + 8.25485576E-09-7.20888400E-13 3.02087776E+04 3.83212640E+01 4 + +! Thermo library: 2BF_xmr_2027_b_lib + radical(Allyl_S) + radical(Allyl_P) +C8H10O(146) C 8H 10O 1 G 100.000 5000.000 1592.14 1 + 1.87302634E+01 3.66647823E-02-1.52554068E-05 2.75366561E-09-1.83772243E-13 2 + 1.34498086E+04-7.40152597E+01 1.46403401E-01 7.46283121E-02-4.28014265E-05 3 + 1.08457327E-08-9.13917856E-13 2.04733490E+04 2.77571379E+01 4 + +! Thermo library: primaryThermoLibrary +H2O(147) H 2O 1 G 100.000 5000.000 1130.25 1 + 2.84324402E+00 2.75109591E-03-7.81037318E-07 1.07244983E-10-5.79403178E-15 2 +-2.99586099E+04 5.91045648E+00 4.05763677E+00-7.87946473E-04 2.90880969E-06 3 +-1.47523008E-09 2.12859005E-13-3.02815867E+04-3.11367464E-01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C4H3O2(148) C 4H 3O 2 G 10.000 3000.000 574.73 1 + 1.43976000E+00 3.57760000E-02-2.39764000E-05 7.53490000E-09-8.94842000E-13 2 +-1.94297000E+04 1.76821000E+01 4.13469000E+00-1.27046000E-02 1.80134000E-04 3 +-3.19217000E-07 1.80384000E-10-1.92485000E+04 1.04441000E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H4O1-2(149) C 2H 4O 1 G 100.000 5000.000 947.64 1 + 6.87426249E+00 8.77574570E-03-2.41452883E-06 4.63700228E-10-3.81376999E-14 2 +-9.39470671E+03-1.43120175E+01 3.85627010E+00-8.52195982E-03 7.25104436E-05 3 +-8.56942553E-08 3.15155828E-11-7.47404224E+03 7.20170911E+00 4 + +! Thermo library: primaryThermoLibrary +O(152) O 1 G 100.000 5000.000 4879.80 1 + 4.28461071E+00-1.45494649E-03 4.44804306E-07-6.04359642E-11 3.07921551E-15 2 + 2.74791187E+04-6.32199355E+00 2.50000000E+00-3.01680531E-12 3.74582141E-15 3 +-1.50856878E-18 1.86626471E-22 2.92302441E+04 5.12616427E+00 4 + +! Thermo library: DFT_QCI_thermo +CH2CHO(193) C 2H 3O 1 G 100.000 5000.000 956.37 1 + 6.48044351E+00 7.73042681E-03-2.53955879E-06 4.69263847E-10-3.50507282E-14 2 +-4.73736868E+02-9.05372685E+00 3.51486709E+00 4.49290877E-03 2.70701043E-05 3 +-3.72717367E-08 1.43008535E-11 8.08796122E+02 8.86080936E+00 4 + +! Thermo library: DFT_QCI_thermo +O2CH2CHO(248) C 2H 3O 3 G 100.000 5000.000 1433.51 1 + 1.04205922E+01 1.01179971E-02-4.02817842E-06 7.26606750E-10-4.93431520E-14 2 +-1.37463963E+04-2.48153021E+01 2.29854123E+00 3.27817796E-02-2.77435723E-05 3 + 1.17558515E-08-1.97284441E-12-1.14178278E+04 1.72937216E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C3H3(258) C 3H 3 G 10.000 3000.000 537.53 1 + 3.91782000E+00 1.50707000E-02-9.19614000E-06 2.84527000E-09-3.46567000E-13 2 + 4.08571000E+04 4.04168000E+00 3.94764000E+00 3.19149000E-03 5.64828000E-05 3 +-1.18956000E-07 7.50654000E-11 4.10223000E+04 5.48290000E+00 4 + +! Thermo library: CurranPentane +CH3CHCHCHO(393) C 4H 6O 1 G 200.000 5000.000 1390.00 1 + 1.32324000E+01 1.41733000E-02-4.87794000E-06 7.60568000E-10-4.42614000E-14 2 +-2.02868000E+04-4.48217000E+01 7.26850000E-01 4.38069000E-02-3.21168000E-05 3 + 1.23414000E-08-1.96194000E-12-1.59649000E+04 2.22277000E+01 4 + +! Thermo library: CurranPentane +CdCCdCCJ(485) C 5H 7 G 200.000 5000.000 1386.00 1 + 1.47303000E+01 1.59031000E-02-5.57730000E-06 8.80605000E-10-5.16964000E-14 2 + 1.74051000E+04-5.42671000E+01-1.60087000E+00 5.38765000E-02-3.96302000E-05 3 + 1.49599000E-08-2.31995000E-12 2.31200000E+04 3.35493000E+01 4 + +! Thermo library: CurranPentane +C5H7(508) C 5H 7 G 200.000 5000.000 1377.00 1 + 1.36630000E+01 1.68061000E-02-5.98747000E-06 9.55341000E-10-5.64952000E-14 2 + 1.27239000E+04-5.46331000E+01-6.75118000E+00 6.06462000E-02-4.01260000E-05 3 + 1.22052000E-08-1.33460000E-12 2.01365000E+04 5.62695000E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +! + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - +! ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(Cyclohexene) + ring(2,3-Dihydrofuran) + radical(CCsJOC(O)) +C8H11O(1536) C 8H 11O 1 G 100.000 5000.000 971.51 1 + 2.10566155E+01 2.71337930E-02-9.40581788E-06 1.82095943E-09-1.39273493E-13 2 +-3.00156802E+03-8.91896796E+01 5.78924541E-01 5.04286734E-02 4.88376630E-05 3 +-1.02795208E-07 4.34177467E-11 3.85683768E+03 2.38313889E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H10O(1960) C 8H 10O 1 G 10.000 3000.000 818.33 1 + 2.51122000E+00 6.75740000E-02-3.88659000E-05 1.07391000E-08-1.14967000E-12 2 +-5.91288000E+03 1.31434000E+01 3.74370000E+00 3.32799000E-02 7.58135000E-05 3 +-1.24901000E-07 5.31850000E-11-5.16803000E+03 1.32280000E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) +C6H7O3(2186) C 6H 7O 3 G 100.000 5000.000 1138.66 1 + 1.66867588E+01 2.89193574E-02-1.24106295E-05 2.36109617E-09-1.66845982E-13 2 +-6.40896879E+03-5.43400265E+01 3.75349169E-01 6.83640671E-02-4.08505473E-05 3 + 5.24030922E-09 2.22473023E-12-1.53681180E+03 3.15540321E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJO) +C6H7O3(2187) C 6H 7O 3 G 100.000 5000.000 1322.28 1 + 1.61858304E+01 2.97206399E-02-1.35024292E-05 2.58205446E-09-1.80286892E-13 2 +-1.92166102E+03-4.95732964E+01 6.65352774E-01 6.32929535E-02-3.64106718E-05 3 + 6.48038446E-09 5.29311698E-13 3.35238206E+03 3.40622934E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + +! group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Furan) + radical(C=CJC=C) +C6H7O3(2188) C 6H 7O 3 G 100.000 5000.000 1138.66 1 + 1.66867588E+01 2.89193574E-02-1.24106295E-05 2.36109617E-09-1.66845982E-13 2 +-6.40896879E+03-5.43400265E+01 3.75349169E-01 6.83640671E-02-4.08505473E-05 3 + 5.24030922E-09 2.22473023E-12-1.53681180E+03 3.15540321E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C8H11O2(2768) C 8H 11O 2 G 10.000 3000.000 1004.25 1 + 7.50839000E+00 6.41397000E-02-3.41287000E-05 8.75152000E-09-8.75443000E-13 2 +-3.77805000E+04-1.08112000E+01 3.71895000E+00 4.88400000E-02 3.41209000E-05 3 +-6.66925000E-08 2.54081000E-11-3.54868000E+04 1.51174000E+01 4 + +! Thermo library: DFT_QCI_thermo + radical(CJC=O) + radical(CsCJ=O) +C2H2O(2806) C 2H 2O 1 G 100.000 5000.000 1030.78 1 + 6.10653683E+00 6.25988513E-03-2.43244492E-06 4.78589072E-10-3.54628287E-14 2 + 1.84223475E+04-4.88585712E+00 3.44946292E+00 8.89167991E-03 4.91254317E-06 3 +-1.14992969E-08 4.62250770E-12 1.93780737E+04 9.99240802E+00 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopropane) +C8H12O2(4987) C 8H 12O 2 G 100.000 5000.000 1637.56 1 + 1.97206108E+01 4.09451060E-02-1.72375462E-05 3.14621510E-09-2.12686996E-13 2 +-3.65121064E+04-7.05171343E+01-4.65847915E-01 9.02534256E-02-6.24035361E-05 3 + 2.15336161E-08-3.01980343E-12-2.99007578E+04 3.68270954E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds- +! CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cyclopropene) +C8H10O(5062) C 8H 10O 1 G 100.000 5000.000 1605.03 1 + 1.78621568E+01 3.35238945E-02-1.32372835E-05 2.34164832E-09-1.55678829E-13 2 + 1.54027161E+04-6.23248631E+01-2.27265772E-02 7.80950357E-02-5.48908952E-05 3 + 1.96425627E-08-2.85041788E-12 2.11439925E+04 3.24218367E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S) +C8H10O(5064) C 8H 10O 1 G 100.000 5000.000 981.28 1 + 2.10896875E+01 2.75649077E-02-9.74247192E-06 1.75737894E-09-1.24756162E-13 2 + 2.74319520E+04-7.66138020E+01-4.05355976E-01 8.20105175E-02-4.22568430E-05 3 +-1.06061771E-08 1.18028322E-11 3.32476866E+04 3.48195630E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - +! ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(2,3-Dihydrofuran) +C8H10O(5303) C 8H 10O 1 G 100.000 5000.000 978.07 1 + 1.80094016E+01 2.88101545E-02-1.04505017E-05 2.01150499E-09-1.50904798E-13 2 +-1.20065981E+04-7.41097082E+01 9.80546731E-01 4.43722492E-02 4.86218849E-05 3 +-9.47848920E-08 3.90404707E-11-6.08875864E+03 2.08907911E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + +! group(Cd-(Cd)CddHH) + group(Cdd-CdsCds) +C6H8(5358) C 6H 8 G 100.000 5000.000 1000.18 1 + 1.27795428E+01 2.18216004E-02-8.15745747E-06 1.50756892E-09-1.07490996E-13 2 + 2.12295860E+04-5.06679013E+01 1.54377741E+00 4.38667516E-02-6.89087179E-06 3 +-2.22179968E-08 1.15421032E-11 2.46220531E+04 9.26369552E+00 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclobutane) +C6H8O2(6303) C 6H 8O 2 G 100.000 5000.000 1010.61 1 + 1.53396168E+01 2.88228770E-02-1.16670408E-05 2.25732795E-09-1.65163523E-13 2 + 8.13487225E+03-5.13527315E+01 1.11568261E+00 4.73154460E-02 1.69989815E-05 3 +-5.36692481E-08 2.28267116E-11 1.29404503E+04 2.69713684E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C6H8O(6566) C 6H 8O 1 G 10.000 3000.000 387.50 1 +-1.71502000E+00 6.20502000E-02-3.89399000E-05 1.17537000E-08-1.36591000E-12 2 +-1.47519000E+04 3.41671000E+01 3.94605000E+00 3.61789000E-03 1.87232000E-04 3 +-3.77329000E-07 2.49636000E-10-1.51907000E+04 1.22222000E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + +! group(Cd-Cd(CO)H) + group(Cds-CdsHH) +C7H12O(8465) C 7H 12O 1 G 100.000 5000.000 897.74 1 + 4.54503798E+00 5.92247861E-02-2.81031375E-05 5.50294693E-09-3.91936425E-13 2 +-2.45348786E+04 1.12380064E+01 9.38425916E-01 7.52946509E-02-5.49538792E-05 3 + 2.54426106E-08-5.94471862E-12-2.38873237E+04 2.82487342E+01 4 + +! Thermo library: 2BF_thermo_wo_rotors +C4H3O2(8497) C 4H 3O 2 G 10.000 3000.000 569.72 1 + 3.58564000E+00 3.04106000E-02-1.92225000E-05 5.78211000E-09-6.65856000E-13 2 +-9.06880000E+03 1.03587000E+01 3.78208000E+00 1.87959000E-02 3.83066000E-05 3 +-9.30716000E-08 5.65505000E-11-8.92507000E+03 1.09793000E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds- +! CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopentane) +C6H8O(9892) C 6H 8O 1 G 100.000 5000.000 1004.56 1 + 9.73499298E+00 3.17650935E-02-1.27844341E-05 2.46015635E-09-1.79202691E-13 2 +-1.73843129E+04-2.49006256E+01 2.28965494E+00 2.18899050E-02 6.09740829E-05 3 +-8.56524056E-08 3.14953651E-11-1.38943261E+04 2.09780896E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds- +! Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(CCCJ=O) +C8H13O2(11842) C 8H 13O 2 G 100.000 5000.000 1176.82 1 + 2.36036353E+01 3.78908837E-02-1.58897402E-05 2.98921144E-09-2.09646281E-13 2 +-3.75580622E+04-8.92460540E+01-1.43408067E+00 1.03808530E-01-7.54559384E-05 3 + 2.28803954E-08-1.49240480E-12-3.03365843E+04 4.12674243E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) +C7H13O(11849) C 7H 13O 1 G 100.000 5000.000 994.80 1 + 1.98970522E+01 3.39085105E-02-1.23807765E-05 2.23375665E-09-1.56718015E-13 2 +-2.50809379E+04-7.33400272E+01-4.93173050E-01 8.40774778E-02-4.00507807E-05 3 +-1.13748318E-08 1.13431371E-11-1.94496855E+04 3.28379258E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + +! group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cyclohexane) + radical(Allyl_T) + radical(Isobutyl) +C8H10O(12326) C 8H 10O 1 G 100.000 5000.000 1089.00 1 + 1.06810287E+01 4.90463028E-02-2.14381386E-05 4.12323685E-09-2.93524503E-13 2 + 1.21634794E+04-3.25685917E+01 1.17904136E+00 4.68380892E-02 3.27193833E-05 3 +-6.03235043E-08 2.16852169E-11 1.64334695E+04 2.41862839E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(12677) C 6H 8O 1 G 100.000 5000.000 1023.01 1 + 9.57301685E+00 3.42084246E-02-1.36791586E-05 2.55460809E-09-1.80795407E-13 2 + 1.99017554E+04-1.28894103E+01 1.82665839E+00 3.57217901E-02 2.62934545E-05 3 +-5.09893179E-08 1.96231809E-11 2.29924149E+04 3.20178493E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(12678) C 6H 8O 1 G 100.000 5000.000 1017.61 1 + 9.92537900E+00 3.34764632E-02-1.32625777E-05 2.46981699E-09-1.74760426E-13 2 + 2.02409658E+04-1.44338446E+01 1.77897882E+00 3.67231938E-02 2.43668388E-05 3 +-4.99696377E-08 1.95347973E-11 2.33888146E+04 3.23304848E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(12833) C 6H 8O 1 G 100.000 5000.000 1015.49 1 + 9.89523230E+00 3.35610975E-02-1.32829658E-05 2.47506011E-09-1.75306511E-13 2 + 2.39469343E+04-1.37094792E+01 1.80215024E+00 3.59910089E-02 2.66267627E-05 3 +-5.22824779E-08 2.03355686E-11 2.71090277E+04 3.29355698E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs- +! CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(Cyclohexene) + ring(Furan) +C8H10O(17477) C 8H 10O 1 G 100.000 5000.000 1063.80 1 + 1.51540221E+01 3.77318232E-02-1.77537777E-05 3.63722662E-09-2.70674562E-13 2 +-1.59224748E+04-5.55371499E+01 1.26101131E+00 4.02459984E-02 4.88150329E-05 3 +-8.20194631E-08 3.01851328E-11-1.01529686E+04 2.55722397E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs- +! CsHHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(25dihydrofuran) +C8H10O(17552) C 8H 10O 1 G 100.000 5000.000 999.36 1 + 2.11517736E+01 2.71833282E-02-1.11856938E-05 2.30076488E-09-1.77425697E-13 2 +-1.34764003E+04-9.09236719E+01 6.15682815E-01 4.98415313E-02 4.41697737E-05 3 +-9.42404887E-08 3.88862480E-11-6.39865498E+03 2.30131799E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + +! radical(C=C(C)OJ) + radical(C=CC=CCJ) +C8H10O(17651) C 8H 10O 1 G 100.000 5000.000 956.76 1 + 1.83795243E+01 3.11553436E-02-1.02609283E-05 1.83174801E-09-1.32120963E-13 2 + 1.59964205E+03-7.04950727E+01 5.45246348E-01 5.56684638E-02 2.97722633E-05 3 +-8.07369526E-08 3.57290910E-11 7.30294438E+03 2.67276857E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + +! group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic +! component: polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(2,3-Dihydrofuran) +C8H10O(17671) C 8H 10O 1 G 100.000 5000.000 998.30 1 + 1.66207679E+01 3.14129779E-02-1.21567223E-05 2.33705353E-09-1.71707823E-13 2 +-1.23035366E+04-6.51517515E+01 8.78940948E-01 5.00081804E-02 2.67361294E-05 3 +-6.82673377E-08 2.86864565E-11-6.94412977E+03 2.18675646E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + +! group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=C(C)OJ) + +! radical(Allyl_T) +C8H10O(17723) C 8H 10O 1 G 100.000 5000.000 965.50 1 + 2.04909266E+01 3.08363353E-02-1.06379467E-05 2.03494747E-09-1.54783696E-13 2 + 1.77330347E+03-8.83679396E+01 7.85579558E-01 4.26546888E-02 7.94719199E-05 3 +-1.35082253E-07 5.47426960E-11 8.83268277E+03 2.28598795E+01 4 + +! Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(25dihydrofuran) +C8H10O(17754) C 8H 10O 1 G 100.000 5000.000 1057.39 1 + 1.72209357E+01 3.45908122E-02-1.58276973E-05 3.21566119E-09-2.38865469E-13 2 +-7.75114369E+03-6.75840570E+01 7.84155955E-01 5.15400514E-02 2.42899772E-05 3 +-6.25305366E-08 2.48698236E-11-1.74662347E+03 2.45874509E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsOsH) + group(Cds-(Cdd-O2d)CsH) + +! group(Cds-OdCsH) + missing(Cdd-CdO2d) + radical(ROOJ) +C4H3O4(17879) C 4H 3O 4 G 100.000 5000.000 863.77 1 + 8.41043762E+00 2.70639116E-02-1.31155946E-05 2.46271254E-09-1.66323174E-13 2 +-1.73890992E+04-4.74516835E+00 7.32546217E-01 8.05714222E-02-1.37210740E-04 3 + 1.22302171E-07-4.18154345E-11-1.67324197E+04 2.72951490E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) +! + group(Cds-OdCsH) + ring(Cyclopentane) + radical(CCJCO) +C4H3O4(17912) C 4H 3O 4 G 100.000 5000.000 952.12 1 + 1.95779773E+01 8.01353914E-03-1.41447778E-06 4.00196320E-10-4.63954055E-14 2 +-4.13186389E+04-7.28260357E+01 2.41051842E+00 5.68878011E-03 1.19536584E-04 3 +-1.66413993E-07 6.53183110E-11-3.46751036E+04 2.68754630E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds- +! Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: +! polycyclic(s3_5_6_ane) - ring(Cyclohexane) - ring(Tetrahydrofuran) + ring(1,3-Cyclohexadiene) + ring(Tetrahydrofuran) +C8H10O(18188) C 8H 10O 1 G 100.000 5000.000 940.56 1 + 2.11430411E+01 2.24158558E-02-5.42077551E-06 9.37685560E-10-7.47838724E-14 2 +-1.31229487E+04-9.15287237E+01 1.02228975E+00 3.78353566E-02 8.18630921E-05 3 +-1.40225770E-07 5.85234402E-11-6.23509504E+03 2.08042566E+01 4 + +! Thermo library: CurranPentane + radical(C=COJ) +C3H3O2(18249) C 3H 3O 2 G 100.000 5000.000 1010.03 1 + 1.33791570E+01 8.80837519E-03-4.00901782E-06 8.78059607E-10-7.00094111E-14 2 +-2.00695655E+04-4.52585796E+01 2.26007795E+00 2.74329318E-02 6.06789124E-06 3 +-3.06806793E-08 1.39063178E-11-1.65273151E+04 1.49117841E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O) +C3H3O2(18262) C 3H 3O 2 G 100.000 5000.000 830.02 1 + 5.81580258E+00 1.74820449E-02-8.10685569E-06 1.52465810E-09-1.04312510E-13 2 +-1.38982682E+04 1.94071749E+00 2.34841304E+00 3.97440202E-02-5.83719544E-05 3 + 4.99561418E-08-1.71190657E-11-1.35139184E+04 1.68707906E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + +! group(Cds-OdCsH) + ring(Cyclopentene) +C6H8O(18483) C 6H 8O 1 G 100.000 5000.000 1013.19 1 + 1.08271317E+01 3.04723433E-02-1.22491082E-05 2.33557935E-09-1.68556581E-13 2 +-1.44368085E+04-3.06553070E+01 1.90573784E+00 3.22964382E-02 3.44935426E-05 3 +-6.09534915E-08 2.34750884E-11-1.09148068E+04 2.09615239E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + +! group(CsJ2_singlet-CsH) + ring(Cyclopentane) +C6H8O(18509) C 6H 8O 1 G 100.000 5000.000 986.15 1 + 1.09312746E+01 3.15470684E-02-1.20307200E-05 2.26077939E-09-1.63521308E-13 2 + 2.32016811E+04-1.99482122E+01 2.01978886E+00 2.72546605E-02 5.60084363E-05 3 +-8.53181901E-08 3.25802970E-11 2.69256311E+04 3.28900155E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(CCOJ) + radical(C=C(C)OJ) +C6H8O2(19063) C 6H 8O 2 G 100.000 5000.000 1070.86 1 + 1.04987423E+01 3.54399598E-02-1.51670263E-05 2.82893596E-09-1.96089396E-13 2 + 1.67110189E+02-1.81572228E+01 8.18911133E-01 7.15967086E-02-6.58126859E-05 3 + 3.43581084E-08-7.55670573E-12 2.24028621E+03 2.92051952E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + +! group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CC(C)OJ) + radical(C=C(C)OJ) +C6H8O2(19183) C 6H 8O 2 G 100.000 5000.000 975.43 1 + 1.91114191E+01 2.12181605E-02-7.25297862E-06 1.27958634E-09-8.97604352E-14 2 +-2.71504730E+03-6.66998720E+01 9.68772754E-02 7.46700233E-02-5.17403647E-05 3 + 5.91146245E-09 5.32881304E-12 2.16101047E+03 3.05411603E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + +! group(Cs-CsHHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + ring(Cyclopropane) + radical(CCJ(C)CO) +C8H11O2(19522) C 8H 11O 2 G 100.000 5000.000 1758.77 1 + 2.13899121E+01 3.61302773E-02-1.50250337E-05 2.70398931E-09-1.80275072E-13 2 +-1.92113117E+04-7.99104772E+01-3.89774792E-01 8.56648654E-02-5.72721187E-05 3 + 1.87180851E-08-2.45662678E-12-1.15503253E+04 3.74607537E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + +! group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)(Cds-Cds)) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + radical(C=C(C=O)CJ) +C8H11O2(19636) C 8H 11O 2 G 100.000 5000.000 1384.32 1 + 2.41941851E+01 3.08845058E-02-1.17676070E-05 2.08206654E-09-1.40266794E-13 2 +-2.82524245E+04-9.37578512E+01-1.44739184E+00 1.04975527E-01-9.20495168E-05 3 + 4.07443315E-08-7.12240046E-12-2.11531516E+04 3.82869647E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane) +C2H2O3(19920) C 2H 2O 3 G 100.000 5000.000 945.78 1 + 1.60490306E+01 2.92499246E-04 1.63940830E-06-1.77582174E-10-4.77280263E-15 2 +-3.54254944E+04-6.30404698E+01 3.37366489E+00-1.19263593E-02 1.25419858E-04 3 +-1.61019962E-07 6.19636487E-11-3.00837738E+04 1.29686761E+01 4 + +! Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + +! radical(CCOJ) +C2H2O3(20260) C 2H 2O 3 G 100.000 5000.000 2170.09 1 + 1.24020147E+01 8.68120599E-03-4.57405285E-06 8.28505807E-10-5.23784923E-14 2 +-1.98128573E+04-3.93882514E+01 3.56820006E+00 1.80632118E-02-6.28906596E-06 3 +-1.10000254E-10 2.24554322E-13-1.43539183E+04 1.38178251E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)(Cds- +! Cds)) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-CdsHH) +C8H10O2(20303) C 8H 10O 2 G 100.000 5000.000 881.81 1 + 6.24220869E+00 6.14892693E-02-3.12788195E-05 6.30866362E-09-4.56537998E-13 2 +-2.60283624E+04 5.94465756E+00 5.12422566E-01 8.74802086E-02-7.54904777E-05 3 + 3.97334867E-08-9.93270480E-12-2.50178426E+04 3.28668972E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) +! + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Furan) +C8H10O(20567) C 8H 10O 1 G 100.000 5000.000 995.35 1 + 1.74950988E+01 3.30754348E-02-1.28135624E-05 2.45227962E-09-1.79666012E-13 2 +-1.01318805E+04-6.27755669E+01 6.58405943E-01 5.38036356E-02 2.66771182E-05 3 +-7.13699743E-08 3.02604042E-11-4.45529875E+03 3.00520466E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds- +! CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - +! ring(Tetrahydrofuran) - ring(Oxetane) + ring(Furan) + ring(Cyclobutene) +C6H6O2(21154) C 6H 6O 2 G 100.000 5000.000 1201.09 1 + 1.97847934E+01 2.53328583E-02-1.77783653E-05 4.04065068E-09-3.09373664E-13 2 +-2.09196346E+04-8.48564816E+01 1.37791500E+00 4.16313085E-02 1.80683242E-05 3 +-4.70504994E-08 1.68178507E-11-1.32519086E+04 2.08316931E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds- +! Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentane) + radical(C=C(C)OJ) + radical(C=CCJ(O)C) +C6H6O2(21193) C 6H 6O 2 G 100.000 5000.000 934.33 1 + 1.91052546E+01 1.42634830E-02-2.88032086E-06 4.55157462E-10-3.74139408E-14 2 +-1.08931137E+04-7.38966335E+01 1.28916006E+00 3.96096663E-02 3.81883157E-05 3 +-8.71863459E-08 3.90226138E-11-5.34100520E+03 2.27411980E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Furan) +C6H6O2(21254) C 6H 6O 2 G 100.000 5000.000 962.25 1 + 1.93643811E+01 1.50017118E-02-4.72096509E-06 8.88352242E-10-6.85794622E-14 2 +-3.10317598E+04-7.54368307E+01 8.64876823E-01 5.28010396E-02-2.69109944E-06 3 +-4.27473919E-08 2.22397920E-11-2.56612578E+04 2.25071339E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) +C6H6O2(21490) C 6H 6O 2 G 100.000 5000.000 924.22 1 + 2.61211733E+01 4.05713326E-03 2.23523921E-06-5.09929736E-10 2.73988417E-14 2 +-1.42509147E+04-1.19818051E+02 5.64277074E-01 5.09146106E-02 2.96553787E-05 3 +-9.49245605E-08 4.57552987E-11-6.80408761E+03 1.61954033E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds- +! Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C) +C6H6O2(21493) C 6H 6O 2 G 100.000 5000.000 1138.70 1 + 1.64995583E+01 2.25283300E-02-9.08893964E-06 1.65391377E-09-1.13589756E-13 2 + 9.48121780E+02-5.38215020E+01 2.11019609E-01 7.97466340E-02-8.44625130E-05 3 + 4.57825709E-08-9.80202376E-12 4.65765492E+03 2.68768734E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds- +! Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + ring(Cyclopentane) +C8H10O2(23484) C 8H 10O 2 G 100.000 5000.000 1012.51 1 + 1.65105047E+01 3.10007144E-02-1.20233703E-05 2.28624647E-09-1.65715127E-13 2 +-3.43495030E+04-5.67996030E+01 6.55880989E-01 5.78484888E-02 1.21955169E-06 3 +-4.13409466E-08 1.92253374E-11-2.93044859E+04 2.89456572E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-CsHHH) + +! group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + ring(Cyclopentane) +C8H10O2(23567) C 8H 10O 2 G 100.000 5000.000 1001.32 1 + 2.07207272E+01 3.45205357E-02-1.42551457E-05 2.86219076E-09-2.16086234E-13 2 +-4.22337361E+04-8.34532286E+01 4.41784999E-01 5.21448265E-02 5.42956851E-05 3 +-1.05996903E-07 4.27468276E-11-3.49950256E+04 3.02746712E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + ring(Cyclopentane) +C8H10O2(23624) C 8H 10O 2 G 100.000 5000.000 992.91 1 + 1.87240487E+01 3.54099763E-02-1.35030307E-05 2.55191706E-09-1.85519112E-13 2 +-4.19612995E+04-6.92232537E+01 2.49181734E-01 6.23865973E-02 1.74273600E-05 3 +-6.63464940E-08 2.92807645E-11-3.59535272E+04 3.15543560E+01 4 + +! Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + polycyclic(s1_4_5_ene_6) +C8H10O2(23786) C 8H 10O 2 G 100.000 5000.000 1075.76 1 + 1.18713797E+01 4.78906729E-02-1.99635994E-05 3.75779685E-09-2.64724182E-13 2 +-3.03033933E+04-3.62039872E+01 7.69415189E-01 5.66894976E-02 1.30590861E-05 3 +-4.47749547E-08 1.75368646E-11-2.60353106E+04 2.69029048E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)HHH) + +! group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclopentane) + +! radical(C=CC=CCJ) +C8H9O2(23810) C 8H 9O 2 G 100.000 5000.000 969.93 1 + 1.92471778E+01 3.16944176E-02-1.11852446E-05 2.08965008E-09-1.54097312E-13 2 +-2.80018528E+04-7.10670445E+01 5.44396463E-01 5.33165233E-02 4.12197550E-05 3 +-9.29333554E-08 3.95462207E-11-2.17627576E+04 3.20518543E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds- +! Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) +C8H9O2(24354) C 8H 9O 2 G 100.000 5000.000 580.91 1 + 8.84074969E+00 5.18226596E-02-2.49879360E-05 4.87187028E-09-3.44145525E-13 2 +-6.76282744E+03-5.06141777E+00 4.46860482E-02 9.75937244E-02-1.04969435E-04 3 + 5.28140312E-08-2.10678131E-12-5.49122504E+03 3.47456898E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + +! group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + ring(Cyclopentane) +C6H8O(24606) C 6H 8O 1 G 100.000 5000.000 1045.38 1 + 7.91575120E+00 3.52920271E-02-1.49059505E-05 2.86323118E-09-2.05300778E-13 2 +-1.84713462E+04-1.47808232E+01 2.29161396E+00 2.50054672E-02 4.54924123E-05 3 +-6.47589510E-08 2.29265931E-11-1.55575199E+04 2.09145026E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + +! group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H8O2(24655) C 8H 8O 2 G 100.000 5000.000 977.69 1 + 2.38847644E+01 2.35484785E-02-8.80993219E-06 1.82234807E-09-1.45135583E-13 2 +-2.96584385E+04-1.01576068E+02 4.78507677E-01 4.87752065E-02 6.07022282E-05 3 +-1.19366171E-07 4.97115828E-11-2.17104753E+04 2.80578160E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + +! group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + Estimated bicyclic +! component: polycyclic(s2_4_5_ane) - ring(Tetrahydrofuran) - ring(Cyclobutane) + ring(Tetrahydrofuran) + ring(Cyclobutene) +C8H8O2(25035) C 8H 8O 2 G 100.000 5000.000 1163.49 1 + 1.47058141E+01 3.90862560E-02-1.72985369E-05 3.32004087E-09-2.34683123E-13 2 +-1.61938752E+04-5.38878935E+01 5.33314167E-01 6.38833058E-02-1.84202000E-05 3 +-1.37123972E-08 7.22295655E-12-1.12764480E+04 2.35920084E+01 4 + +! Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + +! group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cyclopentane) +C8H8O2(25070) C 8H 8O 2 G 100.000 5000.000 992.08 1 + 1.70592003E+01 2.42832888E-02-9.06226522E-06 1.74870385E-09-1.30044374E-13 2 +-1.89207610E+04-5.89216256E+01 9.82362606E-01 4.97436810E-02 1.19542224E-05 3 +-5.23655921E-08 2.35842293E-11-1.37938961E+04 2.82741289E+01 4 + +! Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) +C7H13O3(27431) C 7H 13O 3 G 100.000 5000.000 994.25 1 + 2.62869160E+01 3.19775192E-02-1.13070702E-05 2.00078248E-09-1.39018940E-13 2 +-3.69160800E+04-1.02133979E+02-1.96688335E+00 1.16459011E-01-9.47278002E-05 3 + 2.84100561E-08 6.44750899E-13-2.98551887E+04 4.12661926E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #1 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); +2BF_radical_1(4)<=>2BF_radical_3(8) 5.683550e-13 7.079 18.645 + +! Reaction index: Chemkin #2; RMG #2 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); +2BF_radical_0(2)<=>2BF_radical_3(8) 2.474070e-01 3.545 9.783 + +! Reaction index: Chemkin #3; RMG #3 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); +2BF_radical_1(4)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 5.939090e-03 3.901 2.693 + +! Reaction index: Chemkin #4; RMG #4 +! Library reaction: 2BF_kinetics_w_rotors +! Flux pairs: C8H11O(10), 2BF_radical_1(4); +C8H11O(10)<=>2BF_radical_1(4) 1.709420e+05 1.743 2.469 + +! Reaction index: Chemkin #5; RMG #5 +! Library reaction: 2BF_H_Abstraction +! Flux pairs: 2BF(1), 2BF_radical_3(8); O2(16), hydroperoxyl(17); +O2(16)+2BF(1)<=>hydroperoxyl(17)+2BF_radical_3(8) 2.107820e+00 3.627 33.408 + +! Reaction index: Chemkin #6; RMG #6 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), OH_rad(18); H_rad(19), OH_rad(18); H_rad(19), OH_rad(18); +O2(16)+H_rad(19)+H_rad(19)<=>OH_rad(18)+OH_rad(18) 4.000000e+22 -1.835 0.800 + +! Reaction index: Chemkin #7; RMG #7 +! Library reaction: primaryH2O2 +! Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); +O2(16)+H_rad(19)(+M)<=>hydroperoxyl(17)(+M) 4.660e+12 0.440 0.000 +H2O(147)/16.60/ CO2(135)/3.61/ H2(63)/1.50/ + LOW/ 1.225e+19 -1.200 0.000 / + TROE/ 0.000e+00 1.75e+03 1e-10 1e+30 / + +! Reaction index: Chemkin #8; RMG #8 +! Library reaction: primaryH2O2 +! Flux pairs: hydroperoxyl(17), OH_rad(18); H_rad(19), OH_rad(18); +H_rad(19)+hydroperoxyl(17)<=>OH_rad(18)+OH_rad(18) 7.079000e+13 0.000 0.295 + +! Reaction index: Chemkin #9; RMG #9 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_2(6)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #10; RMG #10 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #11; RMG #11 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_2(6)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #12; RMG #12 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_1(4)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #13; RMG #13 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #14; RMG #14 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_1(4)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #15; RMG #15 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +2BF_radical_3(8)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #16; RMG #16 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #17; RMG #17 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_3(8)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #18; RMG #18 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +2BF_radical_0(2)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #19; RMG #19 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #20; RMG #20 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +2BF_radical_0(2)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #21; RMG #21 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(10)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #22; RMG #22 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #23; RMG #23 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(10)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #24; RMG #24 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +C8H11O(12)+PB8(20)<=>2BF(1)+2BF(1) 5.258140e+13 -0.550 0.000 + +! Reaction index: Chemkin #25; RMG #25 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #26; RMG #26 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(12)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #27; RMG #27 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +C8H11O(14)+PB8(20)<=>2BF(1)+2BF(1) 7.830000e+11 0.000 0.000 + +! Reaction index: Chemkin #28; RMG #28 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+PB9(21)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #29; RMG #29 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +! Multiplied by reaction path degeneracy 2.0 +C8H11O(14)+PB10(22)<=>2BF(1)+2BF(1) 1.350000e+03 2.700 0.000 + +! Reaction index: Chemkin #30; RMG #30 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_2(6), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_2(6)<=>O2(16)+2BF(1) 2.759060e-02 3.802 6.324 + +! Reaction index: Chemkin #31; RMG #31 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_1(4), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_1(4)<=>O2(16)+2BF(1) 2.759060e-02 3.802 6.324 + +! Reaction index: Chemkin #32; RMG #32 +! Template reaction: H_Abstraction +! Flux pairs: 2BF_radical_0(2), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+2BF_radical_0(2)<=>O2(16)+2BF(1) 3.062320e+00 3.295 9.354 + +! Reaction index: Chemkin #33; RMG #33 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(10), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(10)<=>O2(16)+2BF(1) 2.547270e-02 4.126 10.322 + +! Reaction index: Chemkin #34; RMG #34 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(12), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] +! Euclidian distance = 2.0 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(12)<=>O2(16)+2BF(1) 2.547270e-02 4.126 10.322 + +! Reaction index: Chemkin #35; RMG #35 +! Template reaction: H_Abstraction +! Flux pairs: C8H11O(14), 2BF(1); hydroperoxyl(17), O2(16); +! Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] +! Euclidian distance = 2.23606797749979 +! family: H_Abstraction +hydroperoxyl(17)+C8H11O(14)<=>O2(16)+2BF(1) 5.412430e-02 4.061 4.314 + +! Reaction index: Chemkin #36; RMG #36 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.684e+01 3.079e-01 -7.393e-02 2.309e-03 / + CHEB/ 3.047e+01 5.375e-01 -1.188e-01 -1.324e-03 / + CHEB/ -2.698e-01 3.606e-01 -5.936e-02 -1.014e-02 / + CHEB/ -1.763e-01 1.772e-01 -6.979e-03 -1.332e-02 / + CHEB/ -7.517e-02 4.942e-02 1.901e-02 -9.732e-03 / + CHEB/ -1.885e-02 -9.122e-03 2.073e-02 -3.483e-03 / + +! Reaction index: Chemkin #37; RMG #37 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.636e+01 2.986e-01 -7.194e-02 2.195e-03 / + CHEB/ 3.003e+01 5.250e-01 -1.174e-01 -8.250e-04 / + CHEB/ -2.584e-01 3.573e-01 -6.083e-02 -9.303e-03 / + CHEB/ -1.664e-01 1.796e-01 -9.262e-03 -1.284e-02 / + CHEB/ -7.270e-02 5.320e-02 1.748e-02 -9.781e-03 / + CHEB/ -1.912e-02 -6.565e-03 2.031e-02 -3.813e-03 / + +! Reaction index: Chemkin #38; RMG #38 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.057e+01 2.082e-01 -5.365e-02 2.115e-03 / + CHEB/ 2.563e+01 3.821e-01 -9.495e-02 2.154e-03 / + CHEB/ -1.903e-01 2.931e-01 -6.403e-02 -2.535e-03 / + CHEB/ -1.572e-01 1.834e-01 -2.861e-02 -6.562e-03 / + CHEB/ -9.178e-02 8.755e-02 -1.959e-03 -7.530e-03 / + CHEB/ -3.991e-02 2.546e-02 1.018e-02 -5.416e-03 / + +! Reaction index: Chemkin #39; RMG #39 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); +2BF(1)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.675e+01 3.260e-01 -7.767e-02 2.523e-03 / + CHEB/ 3.097e+01 5.601e-01 -1.205e-01 -2.531e-03 / + CHEB/ -2.828e-01 3.663e-01 -5.628e-02 -1.168e-02 / + CHEB/ -1.786e-01 1.727e-01 -2.865e-03 -1.405e-02 / + CHEB/ -7.348e-02 4.270e-02 2.160e-02 -9.527e-03 / + CHEB/ -1.583e-02 -1.363e-02 2.135e-02 -2.841e-03 / + +! Reaction index: Chemkin #40; RMG #40 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); +2BF(1)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.691e+01 1.075e+00 -2.368e-01 -9.083e-03 / + CHEB/ 3.709e+01 -3.504e-02 3.017e-02 8.231e-03 / + CHEB/ -5.453e-01 5.125e-01 -5.388e-03 -4.290e-02 / + CHEB/ -1.683e-01 1.369e-01 -1.113e-02 -4.877e-03 / + CHEB/ -4.300e-02 -2.233e-02 3.694e-02 -2.725e-04 / + CHEB/ -2.737e-03 -3.227e-02 2.041e-02 -6.346e-04 / + +! Reaction index: Chemkin #41; RMG #41 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); +2BF(1)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.522e+01 1.065e+00 -2.370e-01 -8.290e-03 / + CHEB/ 3.721e+01 -2.674e-02 3.155e-02 7.313e-03 / + CHEB/ -5.057e-01 5.134e-01 -7.833e-03 -4.273e-02 / + CHEB/ -1.579e-01 1.354e-01 -1.044e-02 -4.544e-03 / + CHEB/ -4.025e-02 -2.177e-02 3.728e-02 -7.171e-04 / + CHEB/ -1.789e-03 -3.193e-02 2.017e-02 -5.826e-04 / + +! Reaction index: Chemkin #42; RMG #42 +! Library reaction: restart +! Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); +2BF(1)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.522e+01 9.986e-01 -2.780e-01 -2.871e-02 / + CHEB/ 3.724e+01 1.839e-02 5.901e-02 1.999e-02 / + CHEB/ -4.886e-01 5.296e-01 1.804e-03 -3.711e-02 / + CHEB/ -1.554e-01 1.379e-01 -8.077e-03 -3.280e-03 / + CHEB/ -4.337e-02 -2.657e-02 3.421e-02 -2.363e-03 / + CHEB/ -3.918e-03 -3.531e-02 1.778e-02 -1.690e-03 / + +! Reaction index: Chemkin #43; RMG #43 +! Library reaction: restart +! Flux pairs: C8H12O(23), 2BF(1); +C8H12O(23)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.219e+00 2.480e+00 -3.922e-02 5.141e-04 / + CHEB/ -1.778e+00 8.160e-01 -5.194e-02 -1.935e-03 / + CHEB/ -1.090e+00 4.835e-01 -2.137e-04 -5.642e-03 / + CHEB/ -5.926e-01 1.641e-01 2.993e-02 -3.798e-03 / + CHEB/ -2.431e-01 -1.313e-02 2.474e-02 1.170e-03 / + CHEB/ -6.164e-02 -5.227e-02 5.431e-03 3.271e-03 / + +! Reaction index: Chemkin #44; RMG #44 +! Library reaction: restart +! Flux pairs: NC3H7(24), 2BF(1); C5H5O(25), 2BF(1); +NC3H7(24)+C5H5O(25)(+M)<=>2BF(1)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.245e+01 4.006e-01 -3.273e-02 -6.472e-05 / + CHEB/ -1.251e+00 6.996e-01 -4.805e-02 -1.662e-03 / + CHEB/ -9.025e-01 4.552e-01 -1.099e-02 -3.887e-03 / + CHEB/ -5.407e-01 1.977e-01 1.665e-02 -3.268e-03 / + CHEB/ -2.529e-01 2.859e-02 2.049e-02 -1.139e-04 / + CHEB/ -8.358e-02 -3.236e-02 8.955e-03 2.239e-03 / + +! Reaction index: Chemkin #45; RMG #45 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 2.163870e-03 4.290 7.536 + +! Reaction index: Chemkin #46; RMG #46 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.163870e-03 4.290 7.536 + +! Reaction index: Chemkin #47; RMG #47 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_0(2)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #48; RMG #48 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_0(2); +! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 + +! Reaction index: Chemkin #49; RMG #49 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_0(2); +! Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.566990e-04 4.605 7.250 + +! Reaction index: Chemkin #50; RMG #50 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_0(2); +! Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_0(2)+2BF(1) 9.330000e-05 4.870 3.500 + +! Reaction index: Chemkin #51; RMG #51 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_2(6)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 2.573750e-03 4.290 7.713 + +! Reaction index: Chemkin #52; RMG #52 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #53; RMG #53 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_1(4); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #54; RMG #54 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_1(4); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_1(4)+2BF(1) 1.067570e-02 4.302 4.423 + +! Reaction index: Chemkin #55; RMG #55 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_3(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +2BF_radical_2(6)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #56; RMG #56 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(10)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #57; RMG #57 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_2(6); +! Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(12)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 8.835660e-03 4.290 9.287 + +! Reaction index: Chemkin #58; RMG #58 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_2(6); +! Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_2(6)+2BF(1) 1.067570e-02 4.302 4.423 + +! Reaction index: Chemkin #59; RMG #59 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(10); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +2BF_radical_3(8)+2BF(1)<=>C8H11O(10)+2BF(1) 1.770000e-02 4.340 36.657 + +! Reaction index: Chemkin #60; RMG #60 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(12); +! From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs +! Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] +! Euclidian distance = 0 +! family: H_Abstraction +2BF_radical_3(8)+2BF(1)<=>C8H11O(12)+2BF(1) 1.770000e-02 4.340 36.529 + +! Reaction index: Chemkin #61; RMG #61 +! Template reaction: H_Abstraction +! Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_3(8); +! Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H11O(14)+2BF(1)<=>2BF_radical_3(8)+2BF(1) 6.908410e-03 4.340 -0.244 + +! Reaction index: Chemkin #62; RMG #62 +! Library reaction: restart +! Flux pairs: PB8(20), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 2.0 +O2(16)+PB8(20)<=>hydroperoxyl(17)+2BF(1) 2.000000e+10 -0.000 0.063 + +! Reaction index: Chemkin #63; RMG #63 +! Library reaction: restart +! Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+PB9(21)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #64; RMG #64 +! Library reaction: restart +! Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); +! Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +! Multiplied by reaction path degeneracy 4.0 +O2(16)+PB10(22)<=>hydroperoxyl(17)+2BF(1) 4.000000e+10 -0.000 0.000 + +! Reaction index: Chemkin #65; RMG #65 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); +2BF_radical_0(2)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.255e+00 1.863e+00 -3.998e-01 1.089e-02 / + CHEB/ 1.022e+01 9.607e-01 8.528e-02 -5.370e-02 / + CHEB/ -4.870e-01 3.649e-01 1.362e-02 6.398e-03 / + CHEB/ -3.310e-01 2.105e-01 7.990e-03 -9.049e-03 / + CHEB/ -1.983e-01 9.352e-02 2.862e-02 -1.060e-02 / + CHEB/ -8.485e-02 1.281e-02 2.340e-02 -2.850e-03 / + +! Reaction index: Chemkin #66; RMG #66 +! Library reaction: restart +! Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); +2BF_radical_0(2)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -2.911e+00 8.280e-01 -1.535e-01 -1.127e-02 / + CHEB/ 9.636e+00 1.085e+00 -5.936e-02 4.414e-02 / + CHEB/ -3.705e-01 5.569e-01 -1.052e-01 -1.397e-02 / + CHEB/ -4.056e-01 2.682e-01 -3.345e-02 -4.495e-03 / + CHEB/ -2.214e-01 1.402e-01 7.456e-03 -1.529e-02 / + CHEB/ -8.022e-02 5.981e-02 1.667e-02 -1.855e-02 / + +! Reaction index: Chemkin #67; RMG #67 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF_radical_0(2); +C8H11O(10)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 8.333e+00 1.771e+00 -4.269e-01 3.452e-02 / + CHEB/ 6.638e-01 1.226e+00 3.819e-02 -8.972e-02 / + CHEB/ -6.279e-01 4.305e-01 7.113e-02 -2.340e-02 / + CHEB/ -2.438e-01 1.005e-01 3.167e-02 4.360e-04 / + CHEB/ -6.842e-02 -1.118e-02 1.802e-02 7.972e-04 / + CHEB/ -2.811e-02 -9.046e-03 1.144e-02 -1.298e-03 / + +! Reaction index: Chemkin #68; RMG #68 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_0(2); +C8H11O(14)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -5.378e-01 1.005e+00 -3.286e-01 -2.184e-02 / + CHEB/ 7.647e+00 1.400e+00 -2.627e-01 -1.808e-02 / + CHEB/ -2.359e-01 3.236e-01 1.114e-01 -2.404e-02 / + CHEB/ -4.068e-01 3.551e-01 6.410e-02 -4.712e-02 / + CHEB/ -1.927e-01 1.214e-01 -2.025e-04 1.168e-02 / + CHEB/ -7.671e-02 2.743e-03 2.547e-02 7.128e-03 / + +! Reaction index: Chemkin #69; RMG #69 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_0(2); +C8H11O(12)(+M)<=>2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.927e+00 1.194e+00 -6.410e-01 -1.017e-02 / + CHEB/ 3.066e+00 1.493e+00 1.352e-01 -6.910e-02 / + CHEB/ -5.945e-01 5.046e-01 9.146e-02 -2.250e-02 / + CHEB/ -3.100e-01 1.335e-01 2.271e-02 -5.750e-03 / + CHEB/ -1.566e-01 2.135e-02 1.958e-02 -1.611e-03 / + CHEB/ -5.880e-02 1.859e-03 2.317e-02 4.139e-04 / + +! Reaction index: Chemkin #70; RMG #70 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); +2BF_radical_2(6)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -6.185e+00 2.259e+00 -8.725e-02 -3.808e-02 / + CHEB/ 1.097e+01 6.522e-01 1.311e-03 2.897e-02 / + CHEB/ -5.226e-01 2.605e-01 -3.890e-02 3.798e-02 / + CHEB/ -4.026e-01 1.833e-01 -2.108e-02 1.036e-02 / + CHEB/ -2.460e-01 1.269e-01 -2.067e-03 -1.255e-02 / + CHEB/ -9.878e-02 4.635e-02 3.889e-03 -1.353e-02 / + +! Reaction index: Chemkin #71; RMG #71 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_1(4); +C8H11O(14)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.681e+00 1.549e+00 -3.077e-01 -7.560e-03 / + CHEB/ 3.845e+00 9.637e-01 3.557e-02 -2.817e-02 / + CHEB/ -5.106e-01 3.471e-01 1.023e-02 1.859e-02 / + CHEB/ -3.430e-01 2.181e-01 -5.609e-03 -1.534e-03 / + CHEB/ -2.247e-01 1.347e-01 4.978e-03 -7.801e-03 / + CHEB/ -1.108e-01 5.076e-02 8.021e-03 -3.884e-03 / + +! Reaction index: Chemkin #72; RMG #72 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_1(4); +C8H11O(12)(+M)<=>2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.766e-01 1.388e+00 -5.706e-01 -1.993e-02 / + CHEB/ 4.373e+00 1.867e+00 1.782e-01 -7.323e-02 / + CHEB/ -2.178e-01 2.496e-01 1.206e-01 2.496e-02 / + CHEB/ -3.849e-02 1.101e-01 4.003e-02 5.846e-03 / + CHEB/ -6.639e-02 7.784e-02 3.359e-02 -1.259e-03 / + CHEB/ -6.471e-02 -1.369e-03 1.864e-02 1.906e-03 / + +! Reaction index: Chemkin #73; RMG #73 +! Library reaction: restart +! Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); +2BF_radical_2(6)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.773e-01 1.003e+00 7.187e-02 -5.039e-02 / + CHEB/ 7.280e+00 3.440e-01 -1.424e-01 7.493e-02 / + CHEB/ -3.307e-01 3.727e-01 -1.278e-01 1.360e-02 / + CHEB/ -2.857e-01 2.621e-01 -5.490e-02 -5.271e-03 / + CHEB/ -1.654e-01 1.565e-01 -2.147e-02 -1.900e-02 / + CHEB/ -7.279e-02 7.423e-02 -1.731e-03 -1.731e-02 / + +! Reaction index: Chemkin #74; RMG #74 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF_radical_2(6); +C8H11O(10)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.122e+00 2.297e+00 -1.013e-01 -5.632e-02 / + CHEB/ 2.985e+00 5.994e-01 1.846e-02 5.219e-02 / + CHEB/ -4.941e-01 3.423e-01 -3.696e-02 2.859e-02 / + CHEB/ -2.890e-01 1.323e-01 -3.493e-02 1.533e-02 / + CHEB/ -1.326e-01 7.344e-02 -2.464e-02 -1.291e-02 / + CHEB/ -6.346e-02 5.177e-02 -2.288e-03 -2.134e-02 / + +! Reaction index: Chemkin #75; RMG #75 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_2(6); +C8H11O(14)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 3.984e+00 1.083e+00 8.700e-02 -1.970e-02 / + CHEB/ 3.318e+00 4.965e-01 -1.964e-01 6.926e-02 / + CHEB/ -3.948e-01 4.625e-01 -1.227e-01 5.936e-03 / + CHEB/ -3.560e-01 3.021e-01 -3.830e-02 -8.428e-03 / + CHEB/ -2.158e-01 1.790e-01 -6.988e-03 -1.929e-02 / + CHEB/ -1.009e-01 8.214e-02 7.566e-03 -1.563e-02 / + +! Reaction index: Chemkin #76; RMG #76 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_2(6); +C8H11O(12)(+M)<=>2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.961e+00 1.065e+00 -1.168e-01 -5.922e-02 / + CHEB/ 4.036e+00 1.586e+00 -1.172e-01 3.205e-02 / + CHEB/ -3.847e-01 4.292e-01 -6.570e-03 1.691e-02 / + CHEB/ -2.621e-01 8.612e-02 -1.729e-02 1.414e-02 / + CHEB/ -1.891e-01 8.160e-02 -9.964e-03 -1.292e-02 / + CHEB/ -1.038e-01 6.224e-02 7.023e-03 -1.596e-02 / + +! Reaction index: Chemkin #77; RMG #77 +! Library reaction: restart +! Flux pairs: C8H11O(10), 2BF_radical_3(8); +C8H11O(10)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.131e+00 7.301e-01 -1.421e-01 -5.183e-02 / + CHEB/ 4.820e+00 1.126e+00 -9.650e-02 6.232e-02 / + CHEB/ -3.398e-02 6.440e-01 -9.620e-02 8.841e-03 / + CHEB/ -1.337e-01 2.640e-01 -2.961e-02 -1.092e-02 / + CHEB/ -1.148e-01 1.005e-01 4.882e-03 -2.332e-02 / + CHEB/ -1.003e-01 4.545e-02 1.693e-02 -1.585e-02 / + +! Reaction index: Chemkin #78; RMG #78 +! Library reaction: restart +! Flux pairs: C8H11O(14), 2BF_radical_3(8); +C8H11O(14)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 2.545e+00 4.545e-01 -8.735e-02 -1.044e-02 / + CHEB/ 5.332e+00 1.007e+00 -2.640e-01 3.506e-02 / + CHEB/ -3.713e-01 5.249e-01 -4.963e-02 -3.073e-02 / + CHEB/ -2.929e-01 3.077e-01 -5.992e-03 -2.075e-02 / + CHEB/ -1.673e-01 1.361e-01 1.608e-02 -8.412e-03 / + CHEB/ -9.169e-02 5.672e-02 1.348e-02 -7.700e-04 / + +! Reaction index: Chemkin #79; RMG #79 +! Library reaction: restart +! Flux pairs: C8H11O(12), 2BF_radical_3(8); +C8H11O(12)(+M)<=>2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.369e+00 5.573e-01 -3.753e-01 -7.465e-02 / + CHEB/ 5.351e+00 1.693e+00 -6.457e-02 7.033e-03 / + CHEB/ -2.605e-01 3.017e-01 3.495e-02 3.911e-03 / + CHEB/ -1.533e-01 1.938e-01 7.652e-04 -3.280e-03 / + CHEB/ -1.389e-01 1.426e-01 1.055e-02 2.471e-05 / + CHEB/ -9.781e-02 4.747e-02 1.224e-02 1.419e-03 / + +! Reaction index: Chemkin #80; RMG #80 +! Library reaction: restart +! Flux pairs: C8H11O(10), C8H11O(12); +C8H11O(10)(+M)<=>C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 5.591e+00 2.282e+00 -3.744e-01 -4.008e-02 / + CHEB/ 2.456e+00 1.211e+00 9.979e-02 -3.551e-02 / + CHEB/ -7.916e-01 3.386e-01 1.083e-01 -1.406e-03 / + CHEB/ -2.344e-01 4.746e-03 3.438e-02 1.545e-02 / + CHEB/ -7.579e-02 -2.654e-02 5.284e-03 6.970e-03 / + CHEB/ -4.641e-02 -2.284e-03 5.452e-03 2.220e-05 / + +! Reaction index: Chemkin #81; RMG #81 +! Library reaction: restart +! Flux pairs: C8H11O(10), C8H11O(14); +C8H11O(10)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.358e+00 1.667e+00 -1.475e-01 -6.298e-02 / + CHEB/ 7.282e+00 1.426e+00 -1.897e-01 4.135e-02 / + CHEB/ -2.270e-01 1.381e-01 3.515e-02 5.948e-03 / + CHEB/ -3.673e-01 1.842e-01 7.235e-02 -3.634e-02 / + CHEB/ -1.288e-01 1.273e-01 -2.996e-02 -1.276e-02 / + CHEB/ -8.292e-02 1.819e-02 1.546e-02 1.086e-02 / + +! Reaction index: Chemkin #82; RMG #82 +! Library reaction: restart +! Flux pairs: C8H11O(12), C8H11O(14); +C8H11O(12)(+M)<=>C8H11O(14)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 6.346e+00 1.516e+00 -2.495e-01 -1.115e-02 / + CHEB/ 2.402e+00 1.561e+00 -6.490e-02 -6.244e-02 / + CHEB/ -7.707e-01 4.781e-01 4.299e-02 -9.757e-03 / + CHEB/ -3.003e-01 1.361e-01 2.630e-02 4.107e-03 / + CHEB/ -1.401e-01 3.803e-02 2.509e-02 1.508e-03 / + CHEB/ -5.533e-02 -1.281e-02 2.220e-02 2.246e-03 / + +! Reaction index: Chemkin #83; RMG #83 +! Library reaction: restart +! Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); +H_rad(19)+2BF(1)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.006e+01 4.648e-01 -8.035e-02 -1.840e-04 / + CHEB/ 7.057e-01 7.343e-01 -9.951e-02 -9.715e-03 / + CHEB/ -2.869e-01 3.734e-01 -7.958e-03 -1.447e-02 / + CHEB/ -1.835e-01 1.266e-01 2.813e-02 -6.822e-03 / + CHEB/ -1.045e-01 3.511e-02 2.211e-02 2.429e-04 / + CHEB/ -6.578e-02 1.303e-02 1.159e-02 1.488e-03 / + +! Reaction index: Chemkin #84; RMG #84 +! Library reaction: restart +! Flux pairs: PB9(21), PB8(20); +PB9(21)(+M)<=>PB8(20)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.607e+00 8.581e-01 -1.096e-01 2.220e-02 / + CHEB/ 8.656e+00 1.191e+00 -1.004e-01 1.010e-03 / + CHEB/ -5.622e-01 5.932e-01 -2.729e-03 -1.917e-02 / + CHEB/ -4.074e-01 2.761e-01 2.914e-02 -1.205e-02 / + CHEB/ -2.749e-01 1.413e-01 2.623e-02 -2.070e-03 / + CHEB/ -1.630e-01 6.545e-02 1.482e-02 1.069e-03 / + +! Reaction index: Chemkin #85; RMG #85 +! Library reaction: restart +! Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); +H_rad(19)+2BF(1)(+M)<=>PB9(21)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.818e+00 4.729e-01 -3.449e-02 1.038e-02 / + CHEB/ 1.159e+00 7.561e-01 -5.574e-02 7.894e-03 / + CHEB/ -4.974e-01 4.479e-01 -1.401e-02 -1.424e-02 / + CHEB/ -3.237e-01 2.174e-01 2.249e-02 -1.738e-02 / + CHEB/ -1.856e-01 8.513e-02 3.085e-02 -6.424e-03 / + CHEB/ -8.578e-02 1.408e-02 1.916e-02 2.338e-03 / + +! Reaction index: Chemkin #86; RMG #86 +! Library reaction: restart +! Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); +H_rad(19)+2BF(1)(+M)<=>PB10(22)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.925e+00 5.638e-01 -1.197e-01 1.207e-02 / + CHEB/ 1.293e+00 7.990e-01 -8.665e-02 -2.699e-02 / + CHEB/ -3.404e-01 4.131e-01 2.239e-02 -3.139e-02 / + CHEB/ -2.099e-01 1.506e-01 5.070e-02 -1.104e-02 / + CHEB/ -8.583e-02 9.542e-03 4.208e-02 4.012e-03 / + CHEB/ -1.929e-02 -3.668e-02 2.100e-02 9.565e-03 / + +! Reaction index: Chemkin #87; RMG #87 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); +O2(16)+2BF_radical_0(2)(+M)<=>2BF_peroxyl_0(3)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.196e+01 2.428e-01 -7.686e-02 4.772e-03 / + CHEB/ -3.620e-01 4.303e-01 -1.297e-01 4.229e-03 / + CHEB/ -2.380e-01 2.984e-01 -7.487e-02 -6.430e-03 / + CHEB/ -1.362e-01 1.609e-01 -2.320e-02 -1.301e-02 / + CHEB/ -6.678e-02 6.818e-02 4.230e-03 -1.189e-02 / + CHEB/ -3.159e-02 2.590e-02 9.587e-03 -6.707e-03 / + +! Reaction index: Chemkin #88; RMG #88 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); +O2(16)+2BF_radical_1(4)(+M)<=>2BF_peroxyl_1(5)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.265e+01 3.065e-01 -8.273e-02 1.850e-03 / + CHEB/ -5.783e-01 5.299e-01 -1.323e-01 -2.702e-03 / + CHEB/ -3.186e-01 3.410e-01 -6.169e-02 -1.355e-02 / + CHEB/ -1.629e-01 1.616e-01 -4.695e-03 -1.666e-02 / + CHEB/ -7.347e-02 5.776e-02 1.625e-02 -1.099e-02 / + CHEB/ -3.505e-02 2.076e-02 1.332e-02 -3.912e-03 / + +! Reaction index: Chemkin #89; RMG #89 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); +O2(16)+2BF_radical_2(6)(+M)<=>2BF_peroxyl_2(7)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.258e+01 3.858e-01 -7.738e-02 -2.512e-03 / + CHEB/ -6.104e-01 6.601e-01 -1.175e-01 -1.017e-02 / + CHEB/ -3.960e-01 4.086e-01 -4.040e-02 -1.733e-02 / + CHEB/ -2.049e-01 1.743e-01 1.617e-02 -1.556e-02 / + CHEB/ -8.744e-02 4.544e-02 2.945e-02 -6.615e-03 / + CHEB/ -3.783e-02 6.512e-03 1.833e-02 6.246e-04 / + +! Reaction index: Chemkin #90; RMG #90 +! Library reaction: restart +! Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); +O2(16)+2BF_radical_3(8)(+M)<=>2BF_peroxyl_3(9)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.132e+01 1.036e+00 -1.180e-01 -2.823e-04 / + CHEB/ -1.505e+00 9.684e-01 3.926e-02 -2.509e-02 / + CHEB/ -4.715e-01 9.396e-02 7.316e-02 9.553e-03 / + CHEB/ -9.148e-02 -7.501e-02 1.203e-02 1.177e-02 / + CHEB/ -3.917e-02 -2.644e-02 -4.881e-03 2.309e-03 / + CHEB/ -3.083e-02 -3.056e-03 -2.398e-03 1.138e-04 / + +! Reaction index: Chemkin #91; RMG #91 +! Library reaction: restart +! Flux pairs: C8H12O(23), NC3H7(24); C8H12O(23), C5H5O(25); +C8H12O(23)(+M)<=>NC3H7(24)+C5H5O(25)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 4.159e+00 7.410e-01 -4.837e-02 1.573e-03 / + CHEB/ 1.778e+00 1.107e+00 -3.079e-02 -4.727e-03 / + CHEB/ -3.779e-01 3.833e-01 5.725e-02 -7.097e-03 / + CHEB/ -4.676e-01 -7.839e-02 5.104e-02 4.386e-03 / + CHEB/ -1.620e-01 -1.461e-01 -2.816e-03 8.634e-03 / + CHEB/ -4.912e-03 -5.200e-02 -2.421e-02 1.398e-03 / + +! Reaction index: Chemkin #92; RMG #92 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_2(6); NC3H7(24), H_rad(19); +NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+2BF_radical_2(6)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -4.076e+00 -9.216e-01 -1.242e-01 1.644e-02 / + CHEB/ 8.443e+00 1.044e+00 7.137e-02 -3.378e-02 / + CHEB/ -2.128e-01 5.434e-02 9.859e-02 9.222e-03 / + CHEB/ -1.829e-01 -1.596e-01 -1.277e-02 1.821e-02 / + CHEB/ -4.376e-02 -5.714e-02 -3.786e-02 -3.499e-03 / + CHEB/ 8.198e-03 1.787e-02 -8.633e-03 -8.612e-03 / + +! Reaction index: Chemkin #93; RMG #93 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_1(4); NC3H7(24), H_rad(19); +NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+2BF_radical_1(4)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.653e+00 -9.531e-01 -1.161e-01 1.549e-02 / + CHEB/ 8.069e+00 1.067e+00 5.793e-02 -3.099e-02 / + CHEB/ -2.097e-01 7.300e-02 1.010e-01 6.090e-03 / + CHEB/ -1.824e-01 -1.635e-01 -7.176e-03 1.854e-02 / + CHEB/ -4.219e-02 -6.379e-02 -3.852e-02 -1.900e-03 / + CHEB/ 1.007e-02 1.641e-02 -1.092e-02 -8.642e-03 / + +! Reaction index: Chemkin #94; RMG #94 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_3(8); NC3H7(24), H_rad(19); +NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+2BF_radical_3(8)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 1.080e+00 -1.198e+00 -5.650e-02 3.192e-03 / + CHEB/ 4.825e+00 1.136e+00 -2.266e-02 -6.913e-03 / + CHEB/ -2.252e-01 3.103e-01 7.404e-02 -7.472e-03 / + CHEB/ -3.406e-01 -1.292e-01 4.458e-02 8.198e-03 / + CHEB/ -9.954e-02 -1.375e-01 -1.718e-02 8.750e-03 / + CHEB/ 1.095e-02 -2.736e-02 -2.698e-02 -1.547e-03 / + +! Reaction index: Chemkin #95; RMG #95 +! Library reaction: restart +! Flux pairs: C5H5O(25), 2BF_radical_0(2); NC3H7(24), H_rad(19); +NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+2BF_radical_0(2)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -3.901e+00 -8.700e-01 -1.358e-01 1.698e-02 / + CHEB/ 8.857e+00 1.006e+00 9.250e-02 -3.687e-02 / + CHEB/ -2.156e-01 2.581e-02 9.276e-02 1.432e-02 / + CHEB/ -1.716e-01 -1.530e-01 -2.113e-02 1.686e-02 / + CHEB/ -4.017e-02 -4.669e-02 -3.606e-02 -5.972e-03 / + CHEB/ 7.897e-03 2.011e-02 -4.971e-03 -8.218e-03 / + +! Reaction index: Chemkin #96; RMG #96 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H11O(10); NC3H7(24), H_rad(19); +NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+C8H11O(10)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.320e+01 -2.441e-01 -1.222e-01 -3.294e-02 / + CHEB/ 1.412e+01 2.828e-01 1.371e-01 3.304e-02 / + CHEB/ -3.587e-01 3.119e-02 1.989e-02 9.092e-03 / + CHEB/ -4.550e-02 -9.421e-02 -4.134e-02 -6.255e-03 / + CHEB/ -3.556e-02 1.210e-02 -1.672e-03 -6.471e-03 / + CHEB/ -8.495e-03 1.461e-02 7.666e-03 1.803e-03 / + +! Reaction index: Chemkin #97; RMG #97 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H11O(12); NC3H7(24), H_rad(19); +NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+C8H11O(12)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ -1.152e+01 -2.488e-01 -1.238e-01 -3.282e-02 / + CHEB/ 1.424e+01 2.891e-01 1.391e-01 3.276e-02 / + CHEB/ -3.184e-01 2.992e-02 1.957e-02 9.237e-03 / + CHEB/ -3.702e-02 -9.458e-02 -4.130e-02 -6.106e-03 / + CHEB/ -3.249e-02 1.213e-02 -1.873e-03 -6.631e-03 / + CHEB/ -7.047e-03 1.453e-02 7.660e-03 1.800e-03 / + +! Reaction index: Chemkin #98; RMG #98 +! Library reaction: restart +! Flux pairs: C5H5O(25), C8H11O(14); NC3H7(24), H_rad(19); +!NC3H7(24)+C5H5O(25)(+M)<=>H_rad(19)+C8H11O(14)(+M) 1.000e+00 0.000 0.000 +! TCHEB/ 300.000 2010.000 / +! PCHEB/ 0.010 98.692 / +! CHEB/ 6 4/ +! CHEB/ -1.151e+01 -3.051e-01 -1.603e-01 -5.097e-02 / +! CHEB/ 1.427e+01 3.229e-01 1.602e-01 4.255e-02 / +! CHEB/ -3.007e-01 4.576e-02 3.003e-02 1.446e-02 / +! CHEB/ -3.408e-02 -8.961e-02 -3.784e-02 -4.263e-03 / +! CHEB/ -3.555e-02 7.067e-03 -4.978e-03 -7.905e-03 / +! CHEB/ -9.093e-03 1.084e-02 5 +END \ No newline at end of file diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/species_dictionary.txt b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/species_dictionary.txt new file mode 100755 index 0000000..d29b305 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/species_dictionary.txt @@ -0,0 +1,3784 @@ +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +Ne +1 Ne u0 p4 c0 + +2BF(1) +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {1,S} {8,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +2BF_radical_0(2) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {1,S} {7,D} {20,S} +9 C u1 p0 c0 {4,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +2BF_peroxyl_0(3) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {7,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_1(4) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {4,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_1(5) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_2(6) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {3,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_2(7) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_3(8) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u1 p0 c0 {3,S} {5,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_3(9) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {5,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(10) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {9,D} +7 C u0 p0 c0 {8,D} {9,S} {19,S} +8 C u0 p0 c0 {1,S} {7,D} {20,S} +9 C u1 p0 c0 {6,D} {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(11) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {9,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {2,S} {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(12) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {9,S} {19,S} +8 C u0 p0 c0 {1,S} {9,D} {20,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(13) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {9,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {10,D} +9 C u0 p0 c0 {2,S} {10,S} {11,D} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 C u0 p0 c0 {1,S} {9,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(14) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(15) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {11,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {21,S} +10 C u0 p0 c0 {9,S} {11,D} {22,S} +11 C u0 p0 c0 {1,S} {2,S} {10,D} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} + +O2(16) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +hydroperoxyl(17) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OH(18) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H(19) +multiplicity 2 +1 H u1 p0 c0 + +PB8(20) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +PB9(21) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u1 p0 c0 {1,S} {4,S} {5,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +PB10(22) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {8,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {21,S} +9 C u1 p0 c0 {1,S} {5,S} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C8H12O(23) +multiplicity 3 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {8,D} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {1,S} {6,D} {21,S} +9 C u1 p0 c0 {4,S} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +NC3H7(24) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5O(25) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C8H12O(26) +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {2,S} {7,D} {20,S} +9 C u0 p0 c0 {1,D} {2,S} {21,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +NC3H7O2(27) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +R1_44(29) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C5H5O3(28) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} + +C2H4(30) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C5H5O3(31) +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {5,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} + +C3H6OOH1-3(32) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C3H6(33) +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C8H12O(34) +1 O u0 p1 c+1 {7,S} {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p1 c-1 {1,D} {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C2H5(35) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C6H7O(36) +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u1 p0 c0 {2,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H7O(37) +multiplicity 2 +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H10O(38) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C6H7O(39) +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u1 p0 c0 {1,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} + +C7H9O(40) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {15,S} +8 C u1 p0 c0 {3,S} {16,S} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +CH3O2(41) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C5H5O3(42) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} + +IC3H7(43) +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +PC4H9(44) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +P3-2(45) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C5H5O(46) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C8H12O(47) +1 O u0 p2 c0 {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {9,D} {19,S} +8 C u0 p0 c0 {1,S} {6,D} {20,S} +9 C u0 p0 c0 {1,S} {7,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C5H5O(48) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {6,D} {7,S} +3 C u0 p0 c0 {5,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {2,D} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +IC3H7O2(49) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C8H11O(50) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u1 p0 c0 {2,S} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H11O(51) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {9,D} {17,S} +8 C u1 p0 c0 {2,S} {18,S} {19,S} +9 C u0 p0 c0 {1,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H7O3(52) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {14,S} +9 C u0 p0 c0 {1,S} {8,D} {16,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} + +C8H13O(53) +multiplicity 2 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,D} {4,S} {5,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u1 p0 c0 {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +CHCHO(58) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +H2O2(54) +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C8H13O2(55) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,S} {23,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {5,S} {10,D} +9 C u1 p0 c0 {6,S} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {2,S} + +C8H12O2(56) +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {9,S} {22,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {10,S} {21,S} +9 C u0 p0 c0 {1,S} {2,S} {10,D} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {2,S} + +CdCCdCCJdO(57) +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {1,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C#CCCCC(59) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +C8H12O2(60) +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {22,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {10,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {5,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +CH2CO(61) +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C8H12O2(62) +multiplicity 3 +1 O u0 p2 c0 {10,S} {22,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {7,D} {18,S} +7 C u0 p0 c0 {2,S} {6,D} {8,S} +8 C u1 p0 c0 {7,S} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +H2(63) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C7H8O(64) +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C6H6O(65) +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {4,D} {11,S} +7 C u0 p0 c0 {5,D} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C6H6O(66) +multiplicity 3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {5,S} {8,S} +3 C u0 p0 c0 {2,D} {7,S} {9,S} +4 C u0 p0 c0 {6,S} {7,D} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {11,S} +6 C u1 p0 c0 {4,S} {12,S} {13,S} +7 C u1 p0 c0 {3,S} {4,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H8O(67) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {11,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H8O(68) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H8O(69) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {7,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {8,D} {12,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C8H12O2(70) +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {10,S} {22,S} +3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {9,S} {15,S} +5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {20,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 C u0 p0 c0 {2,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +CO(71) +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +C4H5-N(72) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5(73) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +c-C4H5(74) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C8H12O2(75) +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {10,S} {22,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {3,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {2,S} {9,D} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +C4H5O2(76) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +C2H5O2(77) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH]1C2CC12(78) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C8H12O2(79) +multiplicity 3 +1 O u0 p2 c0 {9,S} {22,S} +2 O u0 p2 c0 {9,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {10,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {8,S} {9,S} {20,S} +8 C u0 p0 c0 {7,S} {10,D} {21,S} +9 C u0 p0 c0 {1,S} {2,D} {7,S} +10 C u1 p0 c0 {5,S} {8,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {1,S} + +C2H2O(80) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C7H8O(81) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {2,S} {8,D} {13,S} +7 C u0 p0 c0 {4,S} {5,D} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C5H5O3(82) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {7,D} {8,S} {11,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 C u1 p0 c0 {5,D} {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} + +P1_44(83) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C8H12O2(84) +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {22,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {14,S} +4 C u0 p0 c0 {3,S} {8,S} {13,S} {15,S} +5 C u0 p0 c0 {6,S} {9,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {10,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {5,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {2,S} + +C8H12O2(85) +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {22,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {14,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {4,S} {9,D} +8 C u0 p0 c0 {6,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {2,S} + +C6H8O(86) +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u1 p0 c0 {4,S} {6,S} {13,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C5H5O5(87) +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {8,S} +4 O u0 p2 c0 {2,S} {15,S} +5 O u1 p2 c0 {3,S} +6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {8,D} +8 C u0 p0 c0 {3,S} {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {1,S} {9,D} {14,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {4,S} + +C6H8O(88) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C6H8O(89) +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H8O(90) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {12,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C5H4O4(91) +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {13,S} +4 O u0 p2 c0 {9,D} +5 C u0 p0 c0 {2,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {9,S} +7 C u0 p0 c0 {5,S} {8,D} {10,S} +8 C u0 p0 c0 {1,S} {7,D} {11,S} +9 C u0 p0 c0 {4,D} {6,S} {12,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {3,S} + +C5H3O3(92) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u1 p2 c0 {5,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {9,S} +7 C u0 p0 c0 {1,S} {6,D} {10,S} +8 C u0 p0 c0 {3,D} {4,S} {11,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} + +C6H8O(93) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C5H3O5(94) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {10,D} +5 O u1 p2 c0 {2,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +7 C u0 p0 c0 {3,D} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {11,S} +9 C u0 p0 c0 {1,S} {8,D} {12,S} +10 C u0 p0 c0 {4,D} {6,S} {13,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} + +C6H8O(95) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C5H3O3(96) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {11,S} +8 C u1 p0 c0 {3,D} {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H3O2(97) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} + +C4H3O4(98) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {6,D} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {10,S} +8 C u0 p0 c0 {1,S} {7,D} {11,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} + +C8H12O2(99) +multiplicity 3 +1 O u0 p2 c0 {10,S} {22,S} +2 O u1 p2 c0 {9,S} +3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {7,S} {10,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {2,S} {7,D} {8,S} +10 C u1 p0 c0 {1,S} {4,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +C8H12O2(100) +multiplicity 3 +1 O u0 p2 c0 {10,S} {22,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {1,S} + +C4H3O4(101) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u1 p2 c0 {7,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {4,S} {5,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {11,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {8,S} + +C8H12O2(102) +1 O u0 p2 c0 {5,S} {22,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {2,D} {3,S} {10,S} +9 C u0 p0 c0 {5,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +C8H13O2(103) +multiplicity 2 +1 O u0 p2 c0 {10,S} {23,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {1,S} + +C8H12O2(104) +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {2,D} {9,S} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} + +C7H8O(105) +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {16,S} +8 C u0 p0 c0 {1,D} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C8H10O(106) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C8H10O(107) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} + +CHO(108) +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2CHCHO(109) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C8H10O(110) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {8,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(111) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C5H5O3(112) +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {4,S} {8,D} {10,S} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 C u1 p0 c0 {5,S} {6,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} + +C6H8O(113) +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H12O2(114) +1 O u0 p2 c0 {10,S} {22,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {2,D} {3,S} {4,S} +9 C u0 p0 c0 {4,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +CH2O(115) +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C8H13O2(116) +multiplicity 2 +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {3,S} {23,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u1 p0 c0 {3,S} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u0 p0 c0 {1,S} {9,D} {22,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {2,S} + +C6H8(117) +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u1 p0 c0 {3,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +cC6H8-13(118) +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C8H10O(119) +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {3,S} {7,D} +7 C u0 p0 c0 {2,S} {6,D} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {17,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C6H8(120) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C8H10O(121) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {3,S} {8,D} {15,S} +7 C u0 p0 c0 {4,D} {8,S} {18,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {1,S} {5,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C6H8(122) +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C7H8O(123) +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 C u0 p0 c0 {3,D} {7,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {1,S} {7,D} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} + +C7H8O(124) +multiplicity 3 +1 O u1 p2 c0 {7,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {6,S} {7,D} {13,S} +5 C u0 p0 c0 {3,D} {8,S} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {1,S} {4,D} {16,S} +8 C u1 p0 c0 {5,S} {6,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C6H6O(125) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {4,S} {5,D} {11,S} +7 C u0 p0 c0 {3,D} {12,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C4H3O2(126) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 C u1 p0 c0 {1,S} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +C5H5O3(127) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {8,D} {11,S} +7 C u0 p0 c0 {5,D} {12,S} {13,S} +8 C u0 p0 c0 {3,D} {6,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C4H4O2(128) +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +C6H6O(129) +multiplicity 3 +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {7,D} {9,S} +5 C u1 p0 c0 {2,S} {10,S} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 C u0 p0 c0 {1,D} {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H8O(130) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 C u0 p1 c0 {2,S} {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C6H6O(131) +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C7H8O3(132) +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {10,S} +3 O u0 p2 c0 {10,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {12,S} +6 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {9,S} {15,S} {16,S} +8 C u0 p0 c0 {6,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {18,S} +10 C u0 p0 c0 {2,S} {3,D} {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C6H6O(133) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 C u0 p1 c0 {3,S} {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H8O3(134) +multiplicity 3 +1 O u1 p2 c0 {7,S} +2 O u1 p2 c0 {10,S} +3 O u0 p2 c0 {10,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {9,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {4,S} {10,S} {16,S} +8 C u0 p0 c0 {5,S} {9,D} {17,S} +9 C u0 p0 c0 {6,S} {8,D} {18,S} +10 C u0 p0 c0 {2,S} {3,D} {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +CO2(135) +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +C6H8O(136) +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {1,D} {2,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C6H8O(137) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C6H8O(138) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {4,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C6H8O(139) +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 C u1 p0 c0 {6,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H8O(140) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H10(141) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p1 c0 {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C6H8O(142) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H10O(143) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {8,D} +5 C u0 p0 c0 {1,S} {7,S} {9,D} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C6H8O(144) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H10O(145) +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {9,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {2,S} {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {5,D} {7,S} {19,S} +9 C u0 p1 c0 {2,S} {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C8H10O(146) +multiplicity 3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u1 p0 c0 {2,S} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {1,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u1 p0 c0 {8,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +H2O(147) +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C4H3O2(148) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u1 p0 c0 {4,S} {6,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} + +C2H4O1-2(149) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C8H11O(1536) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u1 p0 c0 {1,S} {3,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H10O(17477) +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {8,S} {9,D} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {18,S} +9 C u0 p0 c0 {1,S} {6,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C8H10O(17552) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {17,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {4,S} {9,D} +7 C u0 p0 c0 {1,S} {8,D} {9,S} +8 C u0 p0 c0 {3,S} {7,D} {18,S} +9 C u0 p0 c0 {6,D} {7,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C8H10O(17651) +multiplicity 3 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {9,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {1,S} {6,D} {7,S} +9 C u1 p0 c0 {5,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(17671) +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {8,S} {10,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {9,S} +8 C u0 p0 c0 {1,S} {3,S} {9,D} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} + +C8H10O(17754) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {9,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {7,S} {8,D} +7 C u0 p0 c0 {5,S} {6,S} {9,D} +8 C u0 p0 c0 {2,S} {6,D} {19,S} +9 C u0 p0 c0 {3,S} {7,D} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} + +C8H10O(17723) +multiplicity 3 +1 O u1 p2 c0 {7,S} +2 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,S} {9,D} +7 C u0 p0 c0 {1,S} {3,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C4H3O2(8497) +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 C u1 p0 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C4H3O4(17879) +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,D} +3 O u1 p2 c0 {1,S} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {8,D} {10,S} +7 C u0 p0 c0 {2,D} {5,S} {11,S} +8 C u0 p0 c0 {4,D} {6,D} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H3O4(17912) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {8,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u1 p0 c0 {5,S} {7,S} {10,S} +7 C u0 p0 c0 {2,S} {4,D} {6,S} +8 C u0 p0 c0 {3,D} {5,S} {11,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {8,S} + +C3H3O2(18249) +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C3H3O2(18262) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u1 p0 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH2CHO(193) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C8H10O(5303) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {1,S} {6,D} {9,S} +8 C u0 p0 c0 {3,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C6H8O(12833) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {15,S} +7 C u0 p1 c0 {4,S} {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H8O(18483) +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u0 p0 c0 {1,D} {2,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C6H8O(9892) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C8H10O(18188) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {5,S} {8,D} +7 C u0 p0 c0 {1,S} {3,S} {9,D} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +O2CH2CHO(248) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C6H8(5358) +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H8O2(6303) +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {3,S} {7,D} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {16,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C6H8O2(19063) +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 O u1 p2 c0 {5,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {3,S} {7,D} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {16,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C6H8O2(19183) +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {8,D} +8 C u0 p0 c0 {7,D} {15,S} {16,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +CH3CHCHCHO(393) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C8H10O(1960) +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {1,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C2H2O(2806) +multiplicity 3 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C8H12O2(4987) +1 O u0 p2 c0 {4,S} {22,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} +5 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {2,D} {3,S} {10,S} +9 C u0 p0 c0 {6,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {1,S} + +C8H11O2(19522) +multiplicity 2 +1 O u0 p2 c0 {3,S} {21,S} +2 O u0 p2 c0 {9,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u1 p0 c0 {3,S} {4,S} {9,S} +8 C u0 p0 c0 {5,S} {10,D} {19,S} +9 C u0 p0 c0 {2,D} {7,S} {10,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {1,S} + +C3H3(258) +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C6H8O(18509) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {15,S} +7 C u0 p1 c0 {2,S} {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C2H2O3(19920) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C2H2O3(20260) +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 O u1 p2 c0 {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C8H10O(5064) +multiplicity 3 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {16,S} +6 C u0 p0 c0 {7,S} {8,D} {17,S} +7 C u0 p0 c0 {6,S} {9,D} {18,S} +8 C u0 p0 c0 {1,S} {6,D} {19,S} +9 C u1 p0 c0 {2,S} {7,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C8H11O2(19636) +multiplicity 2 +1 O u0 p2 c0 {9,S} {21,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {9,D} {10,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {2,D} {5,S} {8,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {1,S} {5,D} {18,S} +10 C u1 p0 c0 {5,S} {19,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {1,S} + +C8H10O2(20303) +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {9,D} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {9,S} {10,D} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {1,D} {5,S} {8,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {2,D} {5,S} {18,S} +10 C u0 p0 c0 {5,D} {19,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C8H10O(5062) +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {4,S} {7,D} {17,S} +9 C u0 p0 c0 {1,D} {2,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C6H7O3(2188) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {9,S} {14,S} +8 C u0 p0 c0 {1,S} {9,D} {15,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} + +C6H7O3(2187) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {9,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {7,S} {9,D} {15,S} +9 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} + +C6H7O3(2186) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {9,D} +7 C u0 p0 c0 {8,D} {9,S} {14,S} +8 C u0 p0 c0 {1,S} {7,D} {15,S} +9 C u1 p0 c0 {6,D} {7,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} + +C6H6O2(21154) +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {2,S} {7,D} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C6H6O2(21193) +multiplicity 3 +1 O u0 p2 c0 {4,S} {8,S} +2 O u1 p2 c0 {6,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {13,S} +8 C u1 p0 c0 {1,S} {7,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C6H6O2(21254) +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {3,S} {8,D} {9,S} +7 C u0 p0 c0 {1,S} {5,D} {11,S} +8 C u0 p0 c0 {6,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {2,S} + +C6H6O2(21493) +multiplicity 3 +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {6,S} {9,S} +5 C u0 p0 c0 {7,S} {8,D} {10,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 C u1 p0 c0 {5,S} {11,S} {12,S} +8 C u1 p0 c0 {3,S} {5,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +C6H6O2(21490) +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {7,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {11,S} +7 C u0 p0 c0 {1,S} {5,D} {13,S} +8 C u0 p0 c0 {4,D} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} + +C8H10O(20567) +1 O u0 p2 c0 {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,S} {9,D} {17,S} +8 C u0 p0 c0 {1,S} {4,D} {18,S} +9 C u0 p0 c0 {1,S} {7,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C8H11O2(2768) +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 C u1 p0 c0 {8,S} {10,S} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} + +C8H10O2(23484) +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {18,S} +8 C u0 p0 c0 {6,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H10O2(23567) +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {8,S} {10,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {9,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {6,S} {7,D} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H10O2(23624) +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {14,S} +4 C u0 p0 c0 {3,S} {10,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {3,S} {8,D} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 C u0 p0 c0 {1,S} {2,D} {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C6H8O(12678) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 C u0 p1 c0 {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CdCCdCCJ(485) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {8,S} +4 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7(508) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u1 p0 c0 {2,S} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C8H10O2(23786) +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {7,S} {9,S} {11,S} +5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {10,S} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {20,S} +9 C u0 p0 c0 {4,S} {8,D} {19,S} +10 C u0 p0 c0 {1,S} {2,D} {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C6H8O(6566) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C6H8O(12677) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 C u0 p1 c0 {2,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C8H9O2(23810) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {17,S} +7 C u0 p0 c0 {1,S} {2,D} {4,S} +8 C u0 p0 c0 {6,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {15,S} +10 C u1 p0 c0 {9,S} {18,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C6H8O(24606) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {3,S} {5,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} + +C8H8O2(24655) +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {9,S} {15,S} +8 C u0 p0 c0 {1,S} {2,D} {3,S} +9 C u0 p0 c0 {7,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {17,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C8H8O2(25070) +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {9,D} +3 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {13,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {15,S} +9 C u0 p0 c0 {1,S} {2,D} {8,S} +10 C u0 p0 c0 {6,D} {17,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C8H9O2(24354) +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {10,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 C u1 p0 c0 {2,D} {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H8O2(25035) +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {9,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {12,S} +5 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {3,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {16,S} +8 C u0 p0 c0 {4,S} {10,D} {15,S} +9 C u0 p0 c0 {1,S} {2,D} {5,S} +10 C u0 p0 c0 {8,D} {17,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C8H13O2(11842) +multiplicity 2 +1 O u0 p2 c0 {8,S} {23,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {10,S} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {5,S} {9,D} +9 C u0 p0 c0 {7,S} {8,D} {22,S} +10 C u1 p0 c0 {2,D} {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {1,S} + +C7H13O(11849) +multiplicity 2 +1 O u0 p2 c0 {6,S} {21,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u1 p0 c0 {7,S} {19,S} {20,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {1,S} + +C7H12O(8465) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +O(152) +multiplicity 3 +1 O u2 p2 c0 + +C8H10O(12326) +multiplicity 3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,D} {3,S} {8,S} +7 C u0 p0 c0 {5,S} {8,D} {16,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u1 p0 c0 {2,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C7H13O3(27431) +multiplicity 2 +1 O u0 p2 c0 {4,S} {23,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +8 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +9 C u0 p0 c0 {4,S} {10,D} {20,S} +10 C u0 p0 c0 {9,D} {21,S} {22,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {1,S} + diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/tran.dat b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/tran.dat new file mode 100755 index 0000000..6b48635 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/RMG/cantera/tran.dat @@ -0,0 +1,220 @@ +! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data +! Name Index epsilon/k_B sigma mu alpha Zrot Source +N2 1 322.846 3.461 1.781 0.000 1.000 ! OneDMinN2 +Ne 0 148.600 3.758 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +2BF(1) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +2BF_radical_0(2) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +2BF_peroxyl_0(3) 2 565.519 7.733 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=734.44 K, Pc=23.07 bar (from Joback method) +2BF_radical_1(4) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +2BF_peroxyl_1(5) 2 568.079 7.765 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from Joback method) +2BF_radical_2(6) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +2BF_peroxyl_2(7) 2 568.079 7.765 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from Joback method) +2BF_radical_3(8) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +2BF_peroxyl_3(9) 2 568.079 7.765 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=737.77 K, Pc=22.89 bar (from Joback method) +C8H11O(10) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +C8H11O3(11) 2 570.133 7.717 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from Joback method) +C8H11O(12) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +C8H11O3(13) 2 570.133 7.717 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from Joback method) +C8H11O(14) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +C8H11O3(15) 2 570.133 7.717 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=740.43 K, Pc=23.41 bar (from Joback method) +O2(16) 1 106.700 3.467 0.000 0.000 0.000 ! PrimaryTransportLibrary +hydroperoxyl(17) 2 107.400 3.458 0.000 0.000 1.000 ! NOx2018 +OH_rad(18) 1 80.000 2.750 0.000 0.000 0.000 ! NOx2018 +H_rad(19) 0 145.000 2.050 0.000 0.000 0.000 ! NOx2018 +PB8(20) 2 476.750 7.000 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from Joback method) +PB9(21) 2 476.750 7.000 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=619.16 K, Pc=26.22 bar (from Joback method) +PB10(22) 2 485.602 7.087 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=630.65 K, Pc=25.74 bar (from Joback method) +C8H12O(23) 2 506.119 7.114 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=657.30 K, Pc=26.52 bar (from Joback method) +NC3H7(24) 2 266.801 4.982 0.000 0.000 1.000 ! GRI-Mech +C5H5O(25) 2 437.704 5.935 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=568.45 K, Pc=39.51 bar (from Joback method) +C8H12O(26) 2 485.116 6.774 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=630.02 K, Pc=29.44 bar (from Joback method) +NC3H7O2(27) 2 420.255 6.025 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method) +R1_44(29) 2 144.000 3.800 0.000 0.000 0.000 ! NOx2018 +C5H5O3(28) 2 517.905 6.800 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from Joback method) +C2H4(30) 2 280.800 3.971 0.000 0.000 1.500 ! NOx2018 +C5H5O3(31) 2 509.144 6.673 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from Joback method) +C3H6OOH1-3(32) 2 420.255 6.025 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method) +C3H6(33) 2 266.801 4.982 0.000 0.000 1.000 ! GRI-Mech +C8H12O(34) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C2H5(35) 2 252.300 4.302 0.000 0.000 1.500 ! NOx2018 +C6H7O(36) 2 454.209 6.248 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from Joback method) +C6H7O(37) 2 464.951 6.614 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=603.83 K, Pc=30.32 bar (from Joback method) +C8H10O(38) 2 497.610 6.733 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from Joback method) +C6H7O(39) 2 459.513 6.292 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from Joback method) +C7H9O(40) 2 470.452 6.559 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=610.98 K, Pc=31.46 bar (from Joback method) +CH3O2(41) 2 417.000 3.690 1.700 0.000 2.000 ! NOx2018 +C5H5O3(42) 2 509.144 6.673 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from Joback method) +IC3H7(43) 2 266.801 4.982 0.000 0.000 1.000 ! GRI-Mech +PC4H9(44) 2 357.002 5.176 0.000 0.000 1.000 ! GRI-Mech +P3-2(45) 2 415.480 5.633 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=539.58 K, Pc=43.86 bar (from Joback method) +C5H5O(46) 2 423.356 5.638 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from Joback method) +C8H12O(47) 2 486.501 6.869 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=631.82 K, Pc=28.32 bar (from Joback method) +C5H5O(48) 2 423.356 5.638 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from Joback method) +IC3H7O2(49) 2 422.794 6.057 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=549.08 K, Pc=35.9 bar (from Joback method) +C8H11O(50) 2 492.531 7.130 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=639.65 K, Pc=25.64 bar (from Joback method) +C8H11O(51) 2 489.834 6.904 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=636.15 K, Pc=28.08 bar (from Joback method) +C6H7O3(52) 2 536.614 7.145 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from Joback method) +C8H13O(53) 2 471.429 6.729 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=612.25 K, Pc=29.19 bar (from Joback method) +CHCHO(58) 2 436.000 3.970 0.000 0.000 2.000 ! NOx2018 +H2O2(54) 2 289.300 4.196 0.000 0.000 0.000 ! PrimaryTransportLibrary +C8H13O2(55) 2 544.757 7.667 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=707.48 K, Pc=22.81 bar (from Joback method) +C8H12O2(56) 2 553.838 7.526 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=719.27 K, Pc=24.51 bar (from Joback method) +CdCCdCCJdO(57) 2 423.356 5.638 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=549.81 K, Pc=44.56 bar (from Joback method) +C#CCCCC(59) 2 386.657 5.806 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=502.15 K, Pc=37.27 bar (from Joback method) +C8H12O2(60) 2 549.834 7.483 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=714.07 K, Pc=24.75 bar (from Joback method) +CH2CO(61) 2 436.000 3.970 0.000 0.000 2.000 ! NOx2018 +C8H12O2(62) 2 574.140 7.825 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from Joback method) +H2(63) 1 59.700 2.833 0.000 0.000 0.000 ! PrimaryTransportLibrary +C7H8O(64) 2 471.419 6.351 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=612.23 K, Pc=34.72 bar (from Joback method) +C6H6O(65) 2 455.261 6.038 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=591.25 K, Pc=39.01 bar (from Joback method) +C6H6O(66) 2 450.443 6.024 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=584.99 K, Pc=38.87 bar (from Joback method) +C7H8O(67) 2 492.215 6.614 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=639.24 K, Pc=32.1 bar (from Joback method) +C7H8O(68) 2 476.685 6.394 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=619.07 K, Pc=34.4 bar (from Joback method) +C7H8O(69) 2 453.058 6.096 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=588.39 K, Pc=37.73 bar (from Joback method) +C8H12O2(70) 2 542.127 7.364 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=704.06 K, Pc=25.61 bar (from Joback method) +CO(71) 1 91.700 3.690 0.000 1.760 4.000 ! PrimaryTransportLibrary +C4H5-N(72) 2 357.002 5.180 0.000 0.000 1.000 ! GRI-Mech +C4H5(73) 2 366.854 5.294 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=476.43 K, Pc=46.66 bar (from Joback method) +c-C4H5(74) 2 381.310 5.503 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=495.21 K, Pc=43.17 bar (from Joback method) +C8H12O2(75) 2 542.127 7.364 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=704.06 K, Pc=25.61 bar (from Joback method) +C4H5O2(76) 2 462.614 6.298 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=600.80 K, Pc=34.93 bar (from Joback method) +C2H5O2(77) 2 395.000 4.037 1.300 0.000 1.000 ! NOx2018 +[CH]1C2CC12(78) 2 364.794 5.389 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=473.76 K, Pc=43.97 bar (from Joback method) +C8H12O2(79) 2 558.458 7.374 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=725.27 K, Pc=26.27 bar (from Joback method) +C2H2O(80) 2 357.876 4.998 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=464.77 K, Pc=54.07 bar (from Joback method) +C7H8O(81) 2 508.947 6.489 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=660.97 K, Pc=35.14 bar (from Joback method) +C5H5O3(82) 2 517.905 6.800 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=672.60 K, Pc=31.07 bar (from Joback method) +P1_44(83) 2 141.400 3.746 0.000 2.600 13.000 ! NOx2018 +C8H12O2(84) 2 554.326 7.524 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=719.90 K, Pc=24.56 bar (from Joback method) +C8H12O2(85) 2 558.876 7.564 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=725.81 K, Pc=24.36 bar (from Joback method) +C6H8O(86) 2 465.987 6.445 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=605.18 K, Pc=32.84 bar (from Joback method) +C5H5O5(87) 2 602.053 7.641 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=781.89 K, Pc=25.46 bar (from Joback method) +C6H8O(88) 2 450.147 6.165 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=584.61 K, Pc=36.25 bar (from Joback method) +C6H8O(89) 2 444.850 6.118 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from Joback method) +C6H8O(90) 2 435.666 5.992 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from Joback method) +C5H4O4(91) 2 563.551 6.981 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=731.88 K, Pc=31.24 bar (from Joback method) +C5H3O3(92) 2 547.592 6.793 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=711.16 K, Pc=32.95 bar (from Joback method) +C6H8O(93) 2 482.546 6.264 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=626.68 K, Pc=37.04 bar (from Joback method) +C5H3O5(94) 2 618.973 7.482 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=803.86 K, Pc=27.88 bar (from Joback method) +C6H8O(95) 2 492.192 6.392 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from Joback method) +C5H3O3(96) 2 538.998 6.507 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=700.00 K, Pc=36.91 bar (from Joback method) +C4H3O2(97) 2 485.553 6.297 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from Joback method) +C4H3O4(98) 2 557.394 6.836 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=723.89 K, Pc=32.92 bar (from Joback method) +C8H12O2(99) 2 574.140 7.825 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from Joback method) +C8H12O2(100) 2 574.140 7.825 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from Joback method) +C4H3O4(101) 2 529.691 6.859 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=687.91 K, Pc=30.97 bar (from Joback method) +C8H12O2(102) 2 579.274 7.569 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=752.30 K, Pc=25.2 bar (from Joback method) +C8H13O2(103) 2 574.140 7.825 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=745.64 K, Pc=22.61 bar (from Joback method) +C8H12O2(104) 2 522.777 7.015 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=678.93 K, Pc=28.57 bar (from Joback method) +C7H8O(105) 2 433.986 6.523 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=563.62 K, Pc=29.5 bar (from Joback method) +C8H10O(106) 2 497.610 6.733 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from Joback method) +C8H10O(107) 2 502.812 6.776 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=653.00 K, Pc=30.49 bar (from Joback method) +CHO(108) 2 498.000 3.590 0.000 0.000 0.000 ! NOx2018 +CH2CHCHO(109) 2 377.211 5.142 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method) +C8H10O(110) 2 492.321 6.647 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=639.38 K, Pc=31.63 bar (from Joback method) +C8H10O(111) 2 488.581 6.605 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=634.52 K, Pc=31.99 bar (from Joback method) +C5H5O3(112) 2 509.144 6.673 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=661.23 K, Pc=32.32 bar (from Joback method) +C6H8O(113) 2 444.850 6.118 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=577.73 K, Pc=36.64 bar (from Joback method) +C8H12O2(114) 2 571.427 7.449 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=742.11 K, Pc=26.08 bar (from Joback method) +CH2O(115) 2 498.000 3.590 0.000 0.000 2.000 ! NOx2018 +C8H13O2(116) 2 545.865 7.818 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=708.92 K, Pc=21.55 bar (from Joback method) +C6H8(117) 2 406.008 5.795 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=527.28 K, Pc=39.36 bar (from Joback method) +cC6H8-13(118) 2 437.763 6.135 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from Joback method) +C8H10O(119) 2 491.132 6.753 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=637.83 K, Pc=30.09 bar (from Joback method) +C6H8(120) 2 413.101 5.831 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=536.50 K, Pc=39.31 bar (from Joback method) +C8H10O(121) 2 502.812 6.776 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=653.00 K, Pc=30.49 bar (from Joback method) +C6H8(122) 2 396.052 5.514 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=514.35 K, Pc=44.56 bar (from Joback method) +C7H8O(123) 2 481.913 6.423 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=625.86 K, Pc=34.32 bar (from Joback method) +C7H8O(124) 2 499.159 6.657 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=648.26 K, Pc=31.92 bar (from Joback method) +C6H6O(125) 2 497.116 6.218 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=645.61 K, Pc=39.01 bar (from Joback method) +C4H3O2(126) 2 485.553 6.297 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from Joback method) +C5H5O3(127) 2 452.060 6.547 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=587.09 K, Pc=30.39 bar (from Joback method) +C4H4O2(128) 2 485.553 6.297 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=630.59 K, Pc=36.69 bar (from Joback method) +C6H6O(129) 2 392.745 6.015 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=510.06 K, Pc=34.04 bar (from Joback method) +C7H8O(130) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C6H6O(131) 2 411.996 6.129 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=535.06 K, Pc=33.76 bar (from Joback method) +C7H8O3(132) 2 576.413 7.348 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=748.59 K, Pc=27.41 bar (from Joback method) +C6H6O(133) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C7H8O3(134) 2 630.297 7.948 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=818.57 K, Pc=23.68 bar (from Joback method) +CO2(135) 1 195.201 3.941 0.000 0.000 0.000 ! PrimaryTransportLibrary +C6H8O(136) 2 466.627 6.376 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=606.01 K, Pc=33.96 bar (from Joback method) +C6H8O(137) 2 454.209 6.248 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=589.88 K, Pc=35.14 bar (from Joback method) +C6H8O(138) 2 459.513 6.292 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=596.77 K, Pc=34.81 bar (from Joback method) +C6H8O(139) 2 475.504 6.513 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=617.54 K, Pc=32.47 bar (from Joback method) +C6H8O(140) 2 435.666 5.992 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from Joback method) +C6H10(141) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C6H8O(142) 2 435.666 5.992 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=565.80 K, Pc=38.2 bar (from Joback method) +C8H10O(143) 2 502.558 6.717 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=652.67 K, Pc=31.28 bar (from Joback method) +C6H8O(144) 2 468.106 6.092 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=607.93 K, Pc=39.06 bar (from Joback method) +C8H10O(145) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C8H10O(146) 2 491.236 6.659 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=637.97 K, Pc=31.39 bar (from Joback method) +H2O(147) 2 809.102 2.641 0.000 1.760 4.000 ! PrimaryTransportLibrary +C4H3O2(148) 2 485.598 6.097 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=630.65 K, Pc=40.41 bar (from Joback method) +C2H4O1-2(149) 2 436.000 3.970 0.000 0.000 2.000 ! NOx2018 +C8H11O(1536) 2 499.935 7.081 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=649.27 K, Pc=26.57 bar (from Joback method) +C8H10O(17477) 2 509.869 6.945 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from Joback method) +C8H10O(17552) 2 509.869 6.945 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from Joback method) +C8H10O(17651) 2 538.404 7.300 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=699.23 K, Pc=26.11 bar (from Joback method) +C8H10O(17671) 2 518.651 7.029 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=673.57 K, Pc=28.17 bar (from Joback method) +C8H10O(17754) 2 509.869 6.945 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from Joback method) +C8H10O(17723) 2 533.535 7.273 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=692.90 K, Pc=26.16 bar (from Joback method) +C4H3O2(8497) 2 450.018 5.754 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=584.44 K, Pc=44.56 bar (from Joback method) +C4H3O4(17879) 2 477.693 6.669 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=620.38 K, Pc=30.39 bar (from Joback method) +C4H3O4(17912) 2 542.549 6.655 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=704.61 K, Pc=34.72 bar (from Joback method) +C3H3O2(18249) 2 455.852 5.907 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=592.02 K, Pc=41.73 bar (from Joback method) +C3H3O2(18262) 2 422.357 5.583 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=548.52 K, Pc=45.78 bar (from Joback method) +CH2CHO(193) 2 436.000 3.970 0.000 0.000 2.000 ! NOx2018 +C8H10O(5303) 2 501.033 6.860 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=650.69 K, Pc=29.28 bar (from Joback method) +C6H8O(12833) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C6H8O(18483) 2 466.627 6.376 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=606.01 K, Pc=33.96 bar (from Joback method) +C6H8O(9892) 2 492.192 6.392 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from Joback method) +C8H10O(18188) 2 509.869 6.945 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=662.17 K, Pc=28.72 bar (from Joback method) +O2CH2CHO(248) 2 446.453 5.934 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=579.81 K, Pc=40.31 bar (from Joback method) +C6H8(5358) 2 407.734 5.691 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=529.53 K, Pc=41.73 bar (from Joback method) +C6H8O2(6303) 2 480.976 6.503 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=624.64 K, Pc=32.99 bar (from Joback method) +C6H8O2(19063) 2 540.758 7.196 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=702.28 K, Pc=27.38 bar (from Joback method) +C6H8O2(19183) 2 534.138 7.161 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=693.69 K, Pc=27.44 bar (from Joback method) +CH3CHCHCHO(393) 2 405.526 5.533 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=526.66 K, Pc=45.16 bar (from Joback method) +C8H10O(1960) 2 490.836 6.697 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=637.45 K, Pc=30.83 bar (from Joback method) +C2H2O(2806) 2 358.493 5.031 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=465.58 K, Pc=53.12 bar (from Joback method) +C8H12O2(4987) 2 556.610 7.454 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=722.87 K, Pc=25.35 bar (from Joback method) +C8H11O2(19522) 2 556.610 7.454 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=722.87 K, Pc=25.35 bar (from Joback method) +C3H3(258) 2 252.000 4.760 0.000 0.000 1.000 ! GRI-Mech +C6H8O(18509) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C2H2O3(19920) 2 462.939 5.822 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=601.22 K, Pc=44.27 bar (from Joback method) +C2H2O3(20260) 2 516.245 6.312 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=670.45 K, Pc=38.72 bar (from Joback method) +C8H10O(5064) 2 515.391 6.970 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=669.34 K, Pc=28.72 bar (from Joback method) +C8H11O2(19636) 2 556.880 7.355 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=723.22 K, Pc=26.41 bar (from Joback method) +C8H10O2(20303) 2 525.958 6.825 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=683.06 K, Pc=31.21 bar (from Joback method) +C8H10O(5062) 2 495.529 6.633 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=643.54 K, Pc=32.03 bar (from Joback method) +C6H7O3(2188) 2 536.614 7.145 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from Joback method) +C6H7O3(2187) 2 536.614 7.145 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from Joback method) +C6H7O3(2186) 2 536.614 7.145 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=696.90 K, Pc=27.76 bar (from Joback method) +C6H6O2(21154) 2 489.142 6.447 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=635.25 K, Pc=34.44 bar (from Joback method) +C6H6O2(21193) 2 526.878 6.946 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=684.26 K, Pc=29.67 bar (from Joback method) +C6H6O2(21254) 2 522.790 6.689 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=678.95 K, Pc=32.95 bar (from Joback method) +C6H6O2(21493) 2 517.365 6.724 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=671.90 K, Pc=32.1 bar (from Joback method) +C6H6O2(21490) 2 537.492 6.931 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=698.04 K, Pc=30.46 bar (from Joback method) +C8H10O(20567) 2 497.610 6.733 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=646.25 K, Pc=30.76 bar (from Joback method) +C8H11O2(2768) 2 551.214 7.320 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=715.86 K, Pc=26.52 bar (from Joback method) +C8H10O2(23484) 2 557.320 7.133 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=723.79 K, Pc=28.97 bar (from Joback method) +C8H10O2(23567) 2 562.474 7.176 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=730.49 K, Pc=28.72 bar (from Joback method) +C8H10O2(23624) 2 567.701 7.218 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=737.27 K, Pc=28.47 bar (from Joback method) +C6H8O(12678) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +CdCCdCCJ(485) 2 377.736 5.404 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method) +C5H7(508) 2 409.304 5.929 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=531.56 K, Pc=37.04 bar (from Joback method) +C8H10O2(23786) 2 569.540 7.474 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=739.66 K, Pc=25.74 bar (from Joback method) +C6H8O(6566) 2 492.192 6.392 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=639.21 K, Pc=35.56 bar (from Joback method) +C6H8O(12677) 2 399.300 5.949 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +C8H9O2(23810) 2 567.701 7.218 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=737.27 K, Pc=28.47 bar (from Joback method) +C6H8O(24606) 2 501.143 6.476 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=650.83 K, Pc=34.81 bar (from Joback method) +C8H8O2(24655) 2 563.905 6.959 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=732.34 K, Pc=31.56 bar (from Joback method) +C8H8O2(25070) 2 558.638 6.917 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=725.50 K, Pc=31.85 bar (from Joback method) +C8H9O2(24354) 2 523.247 6.801 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=679.54 K, Pc=31.39 bar (from Joback method) +C8H8O2(25035) 2 557.590 6.985 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=724.14 K, Pc=30.86 bar (from Joback method) +C8H13O2(11842) 2 540.725 7.499 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=702.24 K, Pc=24.19 bar (from Joback method) +C7H13O(11849) 2 482.620 6.967 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=626.78 K, Pc=26.93 bar (from Joback method) +C7H12O(8465) 2 454.791 6.417 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=590.64 K, Pc=32.47 bar (from Joback method) +O(152) 0 80.000 2.750 0.000 0.000 0.000 ! NOx2018 +C8H10O(12326) 2 528.984 7.018 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=686.99 K, Pc=28.87 bar (from Joback method) +C7H13O3(27431) 2 559.798 7.835 0.000 0.000 0.000 ! 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b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/summary.yml @@ -0,0 +1,60 @@ +OH(18): + '1800': + 1: + kinetics: |- + Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0""") + reaction: O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) + source: restart + 2: + kinetics: Chebyshev(coeffs=[[-11.52,-0.2488,-0.1238,-0.03282],[14.24,0.2891,0.1391,0.03276],[-0.3184,0.02992,0.01957,0.009237],[-0.03702,-0.09458,-0.0413,-0.006106],[-0.03249,0.01213,-0.001873,-0.006631],[-0.007047,0.01453,0.00766,0.0018]], + kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2010,'K'), Pmin=(0.01,'atm'), + Pmax=(98.692,'atm')) + reaction: C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) + source: restart + 3: + kinetics: Chebyshev(coeffs=[[9.925,0.5638,-0.1197,0.01207],[1.293,0.799,-0.08665,-0.02699],[-0.3404,0.4131,0.02239,-0.03139],[-0.2099,0.1506,0.0507,-0.01104],[-0.08583,0.009542,0.04208,0.004012],[-0.01929,-0.03668,0.021,0.009565]], + kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2010,'K'), Pmin=(0.01,'atm'), + Pmax=(98.692,'atm')) + reaction: 2BF(1) + H(19) <=> PB10(22) + source: restart + 4: + kinetics: |- + Arrhenius(A=(1350,'cm^3/(mol*s)'), n=2.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0""") + reaction: 2BF_radical_1(4) + PB9(21) <=> 2 2BF(1) + source: restart + 5: + kinetics: Chebyshev(coeffs=[[-35.22,1.065,-0.237,-0.00829],[37.21,-0.02674,0.03155,0.007313],[-0.5057,0.5134,-0.007833,-0.04273],[-0.1579,0.1354,-0.01044,-0.004544],[-0.04025,-0.02177,0.03728,-0.0007171],[-0.001789,-0.03193,0.02017,-0.0005826]], + kunits='s^-1', Tmin=(300,'K'), Tmax=(2010,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) + reaction: 2BF(1) <=> C8H11O(12) + H(19) + source: restart + 6: + kinetics: Arrhenius(A=(2.10782,'cm^3/(mol*s)'), n=3.627, Ea=(33.408,'kcal/mol'), + T0=(1,'K')) + reaction: 2BF(1) + O2(16) <=> 2BF_radical_3(8) + hydroperoxyl(17) + source: 2BF_H_Abstraction + 7: + kinetics: |- + Arrhenius(A=(1350,'cm^3/(mol*s)'), n=2.7, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0""") + reaction: C8H11O(10) + PB10(22) <=> 2 2BF(1) + source: restart + 8: + kinetics: Chebyshev(coeffs=[[-20.57,0.2082,-0.05365,0.002115],[25.63,0.3821,-0.09495,0.002154],[-0.1903,0.2931,-0.06403,-0.002535],[-0.1572,0.1834,-0.02861,-0.006562],[-0.09178,0.08755,-0.001959,-0.00753],[-0.03991,0.02546,0.01018,-0.005416]], + kunits='s^-1', Tmin=(300,'K'), Tmax=(2010,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) + reaction: 2BF(1) <=> 2BF_radical_3(8) + H(19) + source: restart + 9: + kinetics: |- + Arrhenius(A=(0.0106757,'cm^3/(mol*s)'), n=4.302, Ea=(4.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction""") + reaction: 2BF(1) + C8H11O(14) <=> 2BF(1) + 2BF_radical_2(6) + source: H_Abstraction + 10: + kinetics: Chebyshev(coeffs=[[-6.185,2.259,-0.08725,-0.03808],[10.97,0.6522,0.001311,0.02897],[-0.5226,0.2605,-0.0389,0.03798],[-0.4026,0.1833,-0.02108,0.01036],[-0.246,0.1269,-0.002067,-0.01255],[-0.09878,0.04635,0.003889,-0.01353]], + kunits='s^-1', Tmin=(300,'K'), Tmax=(2010,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) + reaction: 2BF_radical_2(6) <=> 2BF_radical_1(4) + source: restart diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/err.txt b/Cantera/IDT/IDT_SA/2BF_xmr_2043/err.txt new file mode 100755 index 0000000..a0b5bfa --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/err.txt @@ -0,0 +1,28 @@ +/home/nellymitnik/Code/RMG-Py/rmgpy/rmg/reactors.py:52: RuntimeWarning: Unable to import Julia dependencies, original error: No module named 'julia' + warnings.warn("Unable to import Julia dependencies, original error: " + str(e), RuntimeWarning) +/home/nellymitnik/mambaforge/envs/t3_env/lib/python3.7/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated + "class": algorithms.Blowfish, +ST_T3_sa.py:181 INFO Thermo file has default temperature range 300.0 to 1000.0 and 1000.0 to 5000.0 +transport.py:280 load_libraries INFO Loading transport library from GRI-Mech.py in /home/nellymitnik/Code/RMG-database/input/transport/libraries... +transport.py:280 load_libraries INFO Loading transport library from NIST_Fluorine.py in /home/nellymitnik/Code/RMG-database/input/transport/libraries... +transport.py:280 load_libraries INFO Loading transport library from NOx2018.py in /home/nellymitnik/Code/RMG-database/input/transport/libraries... +transport.py:280 load_libraries INFO Loading transport library from OneDMinN2.py in /home/nellymitnik/Code/RMG-database/input/transport/libraries... +transport.py:280 load_libraries INFO Loading transport library from PrimaryTransportLibrary.py in /home/nellymitnik/Code/RMG-database/input/transport/libraries... +transport.py:294 load_groups INFO Loading transport group database from /home/nellymitnik/Code/RMG-database/input/transport/groups... +database.py:242 load_libraries INFO Loading kinetics library xmr_2043_restart from /home/nellymitnik/Code/RMG-database/input/kinetics/libraries/xmr_2043_restart/reactions.py... +statmech.py:541 load_libraries INFO Loading frequencies library from halogens_G4.py in /home/nellymitnik/Code/RMG-database/input/statmech/libraries... +statmech.py:555 load_groups INFO Loading frequencies group database from /home/nellymitnik/Code/RMG-database/input/statmech/groups... +solvation.py:953 load_groups INFO Loading solvation thermodynamics group database from /home/nellymitnik/Code/RMG-database/input/solvation/groups... +thermo.py:982 load_groups INFO Loading thermodynamics group database from /home/nellymitnik/Code/RMG-database/input/thermo/groups... +/home/nellymitnik/runs/scripts_runs/SA/ST/2BF_xmr_2043/ST_T3_sa.py:247: DeprecationWarning: 'reaction_equation' is deprecated and will be removed after Cantera 2.6. +Replaceable by property 'equation' of the corresponding reaction object. + rxn_str = ct_adapter.model.reaction_equation(rxn_indx) +/home/nellymitnik/runs/scripts_runs/SA/ST/2BF_xmr_2043/ST_T3_sa.py:247: DeprecationWarning: 'reaction_equation' is deprecated and will be removed after Cantera 2.6. +Replaceable by property 'equation' of the corresponding reaction object. + rxn_str = ct_adapter.model.reaction_equation(rxn_indx) +/home/nellymitnik/runs/scripts_runs/SA/ST/2BF_xmr_2043/ST_T3_sa.py:247: DeprecationWarning: 'reaction_equation' is deprecated and will be removed after Cantera 2.6. +Replaceable by property 'equation' of the corresponding reaction object. + rxn_str = ct_adapter.model.reaction_equation(rxn_indx) +/home/nellymitnik/runs/scripts_runs/SA/ST/2BF_xmr_2043/ST_T3_sa.py:247: DeprecationWarning: 'reaction_equation' is deprecated and will be removed after Cantera 2.6. +Replaceable by property 'equation' of the corresponding reaction object. + rxn_str = ct_adapter.model.reaction_equation(rxn_indx) diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/out.txt b/Cantera/IDT/IDT_SA/2BF_xmr_2043/out.txt new file mode 100755 index 0000000..8b82ac8 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/out.txt @@ -0,0 +1,1192 @@ +project 2BF +t3 {'options': {'library_name': '2BF_xmr_2043', 'max_T3_iterations': 15, 'max_RMG_exceptions_allowed': 10, 'modify_concentration_ranges_in_reverse': False, 'modify_concentration_ranges_together': True, 'num_sa_per_temperature_range': 3, 'num_sa_per_pressure_range': 3, 'num_sa_per_concentration_range': 3}, 'sensitivity': {'adapter': 'RMGConstantTP', 'SA_threshold': 0.01, 'pdep_SA_threshold': 0.001, 'ME_methods': ['CSE', 'MSC'], 'top_SA_species': 10, 'top_SA_reactions': 10}} +rmg {'database': {'thermo_libraries': ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'], 'kinetics_libraries': ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']}, 'species': [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 1, 'observable': True, 'seed_all_rads': ['radical', 'peroxyl']}, {'label': 'O2', 'smiles': '[O][O]', 'concentration': [5.75, 17.25], 'observable': True}, {'label': 'N2', 'smiles': 'N#N', 'concentration': [21.62, 64.86], 'balance': False, 'reactive': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}], 'reactors': [{'type': 'gas batch constant T P', 'T': [700, 1990], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}], 'model': {'core_tolerance': [0.2, 0.1, 0.05, 0.02, 0.01]}, 'pdep': {'method': 'MSC', 'max_grain_size': 2, 'max_number_of_grains': 250, 'T': [300, 2010, 10], 'P': [0.01, 100, 10], 'interpolation': 'Chebyshev', 'max_atoms': 28}, 'options': {'save_edge': True, 'save_html': True, 'generate_plots': True}, 'species_constraints': {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], 'max_C_atoms': 16, 'max_O_atoms': 5, 'max_N_atoms': 0, 'max_Si_atoms': 0, 'max_S_atoms': 0, 'max_heavy_atoms': 10, 'max_radical_electrons': 2, 'max_singlet_carbenes': 1, 'max_carbene_radicals': 1}} +qm {'adapter': 'ARC', 'level_of_theory': 'CBS-QB3', 'job_memory': 20, 'job_types': {'rotors': False}} +T3 execution initiated on Thu Jul 4 16:59:42 2024 + +################################################################ +# # +# The Tandem Tool (T3) # +# for automated chemical kinetic model development # +# # +# Version: 0.1.0 # +# # +################################################################ + + +The current git HEAD for T3 is: + faa5d1f5cf3b243493b3efb5362aa1b1fd42c893 + Thu Jul 4 16:06:18 2024 +0300 + (running on the idt_sa branch) + +Starting project 2BF_xmr_2043 + + +Using the following arguments: + +project: 2BF_xmr_2043 +project_directory: /home/nellymitnik/Code/T3/Projects/2BF_xmr_2043 +verbose: info +t3: + options: + max_T3_iterations: 15 + max_RMG_exceptions_allowed: 10 + library_name: 2BF_xmr_2043 + num_sa_per_temperature_range: 3 + num_sa_per_pressure_range: 3 + num_sa_per_concentration_range: 3 + modify_concentration_ranges_together: True + modify_concentration_ranges_in_reverse: False + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['CSE', 'MSC'] + top_SA_species: 10 + top_SA_reactions: 10 +rmg: + database: + thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'] + kinetics_libraries: ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H'] + reactors: [{'type': 'gas batch constant T P', 'T': [700.0, 1990.0], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}] + species: [{'label': '2BF', 'concentration': 1.0, 'smiles': 'CCCCC1=CC=CO1', 'observable': True, 'seed_all_rads': [, ]}, {'label': 'O2', 'concentration': (5.75, 17.25), 'smiles': '[O][O]', 'observable': True}, {'label': 'N2', 'concentration': (21.62, 64.86), 'smiles': 'N#N', 'reactive': False, 'balance': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}] + model: + core_tolerance: [0.2, 0.1, 0.05, 0.02, 0.01] + pdep: + method: MSC + max_grain_size: 2.0 + max_number_of_grains: 250 + T: [300, 2010, 10] + P: [0.01, 100, 10] + interpolation: Chebyshev + max_atoms: 28 + options: + save_edge: True + save_html: True + generate_plots: True + species_constraints: + allowed: ['input species', 'seed mechanisms', 'reaction libraries'] + max_C_atoms: 16 + max_O_atoms: 5 + max_N_atoms: 0 + max_Si_atoms: 0 + max_S_atoms: 0 + max_heavy_atoms: 10 + max_radical_electrons: 2 + max_singlet_carbenes: 1 + max_carbene_radicals: 1 +qm: + adapter: ARC + job_memory: 20 + job_types: + rotors: False + level_of_theory: CBS-QB3 + +radical label: OH(18) +Running a simulation using CanteraIDT... +key 0.3096711504058395 value (1, 20, 850) +Running a simulation using CanteraIDT... +sensitivity 1.2563663576978725 +Running a simulation using CanteraIDT... +sensitivity 0.10778911209982157 +Running a simulation using CanteraIDT... +sensitivity 0.5507197495029577 +Running a simulation using CanteraIDT... +sensitivity 0.6971995236997773 +Running a simulation using CanteraIDT... +sensitivity 1.1271475190759144 +Running a simulation using CanteraIDT... +sensitivity -0.10098202723444251 +Running a simulation using CanteraIDT... +sensitivity 0.4002176499363251 +Running a simulation using CanteraIDT... +sensitivity 1.9161182175635514 +Running a simulation using CanteraIDT... +sensitivity 0.13016369278183684 +Running a simulation using CanteraIDT... +sensitivity 0.8882522282071884 +Running a simulation using CanteraIDT... +sensitivity 0.29583367192958704 +Running a simulation using CanteraIDT... +sensitivity 0.3164086818154584 +Running a simulation using CanteraIDT... +sensitivity 1.2112298937753259 +Running a simulation using CanteraIDT... +sensitivity 0.6215864986855898 +Running a simulation using CanteraIDT... +sensitivity -0.11798541696194476 +Running a simulation using CanteraIDT... +sensitivity 0.43385129202693135 +Running a simulation using CanteraIDT... +sensitivity 1.0713049321704904 +Running a simulation using CanteraIDT... +sensitivity 0.011648257829561496 +Running a simulation using CanteraIDT... +sensitivity 0.3406349939297574 +Running a simulation using CanteraIDT... +sensitivity 0.7257633101083951 +Running a simulation using CanteraIDT... +sensitivity 0.36496701838690604 +Running a simulation using CanteraIDT... +sensitivity 0.022060550744889853 +Running a simulation using CanteraIDT... +sensitivity 0.31843905826823604 +Running a simulation using CanteraIDT... +sensitivity 0.5098660800774681 +Running a simulation using CanteraIDT... +sensitivity -0.14792737452715807 +Running a simulation using CanteraIDT... +sensitivity 0.33958140474492127 +Running a simulation using CanteraIDT... +sensitivity 0.608655728009529 +Running a simulation using CanteraIDT... +sensitivity 1.1589415215687293 +Running a simulation using CanteraIDT... +sensitivity -0.16212287794885855 +Running a simulation using CanteraIDT... +sensitivity 0.493777914614083 +Running a simulation using CanteraIDT... +sensitivity 0.7376647773330267 +Running a simulation using CanteraIDT... +sensitivity 0.7925639711531348 +Running a simulation using CanteraIDT... +sensitivity 0.1669232499320025 +Running a simulation using CanteraIDT... +sensitivity 0.4710646982724598 +Running a simulation using CanteraIDT... +sensitivity 0.10750418165735573 +Running a simulation using CanteraIDT... +sensitivity -0.1314690310483602 +Running a simulation using CanteraIDT... +sensitivity 1.2059091052085358 +Running a simulation using CanteraIDT... +sensitivity 0.5252156934055809 +Running a simulation using CanteraIDT... +sensitivity 0.33633403319208444 +Running a simulation using CanteraIDT... +sensitivity 0.5562069065598231 +Running a simulation using CanteraIDT... +sensitivity -0.08918454489367716 +Running a simulation using CanteraIDT... +sensitivity 0.14760211184924482 +Running a simulation using CanteraIDT... +sensitivity 0.04806822539657388 +Running a simulation using CanteraIDT... +sensitivity -0.06579642771581402 +Running a simulation using CanteraIDT... +sensitivity -0.15480105820059503 +Running a simulation using CanteraIDT... +sensitivity -0.10882849232451662 +Running a simulation using CanteraIDT... +sensitivity 0.28317644624406 +Running a simulation using CanteraIDT... +sensitivity 0.8364777170222257 +Running a simulation using CanteraIDT... +sensitivity -0.011823534618031697 +Running a simulation using CanteraIDT... +sensitivity 0.6130736139747642 +Running a simulation using CanteraIDT... +sensitivity 0.36125523628596556 +Running a simulation using CanteraIDT... +sensitivity 0.35871344256762466 +Running a simulation using CanteraIDT... +sensitivity 0.05180710037729816 +Running a simulation using CanteraIDT... +sensitivity -0.16627470026707522 +Running a simulation using CanteraIDT... +sensitivity 0.7866136604451122 +Running a simulation using CanteraIDT... +sensitivity 1.1290180099489702 +Running a simulation using CanteraIDT... +sensitivity 0.35414275046220495 +Running a simulation using 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-0.09820785123947254 +Running a simulation using CanteraIDT... +sensitivity 0.8212555787773285 +Running a simulation using CanteraIDT... +sensitivity 1.1128275601406972 +Running a simulation using CanteraIDT... +sensitivity 1.1113611278266382 +Running a simulation using CanteraIDT... +sensitivity 0.24203140219291086 +Running a simulation using CanteraIDT... +sensitivity 0.8078388235433674 +Running a simulation using CanteraIDT... +sensitivity 0.14382344610780348 +Running a simulation using CanteraIDT... +sensitivity -0.005489062830435674 +Running a simulation using CanteraIDT... +sensitivity -0.030587437812766752 +Running a simulation using CanteraIDT... +sensitivity 0.8786009380771747 +Running a simulation using CanteraIDT... +sensitivity 1.1524055000401363 +Running a simulation using CanteraIDT... +sensitivity 0.4666739509130536 +Running a simulation using CanteraIDT... +sensitivity 0.1488754023711499 +Running a simulation using CanteraIDT... +sensitivity -0.04985347643303668 +Running a simulation using CanteraIDT... +sensitivity -0.1921331672328111 +Running a simulation using CanteraIDT... +sensitivity 0.7723049503946449 +Running a simulation using CanteraIDT... +sensitivity 0.07262563363190733 +Running a simulation using CanteraIDT... +sensitivity 0.06803197391069507 +Running a simulation using CanteraIDT... +sensitivity -0.1321975179300755 +Running a simulation using CanteraIDT... +sensitivity -0.0807615729908838 +Running a simulation using CanteraIDT... +sensitivity 0.5644856692183282 +Running a simulation using CanteraIDT... +sensitivity 0.2552722455625191 +Running a simulation using CanteraIDT... +sensitivity -0.17097409255334717 +Running a simulation using CanteraIDT... +sensitivity 1.1755203432873462 +Running a simulation using CanteraIDT... +sensitivity 0.6323464628974085 +Running a simulation using CanteraIDT... +sensitivity 0.14324284691620678 +Running a simulation using CanteraIDT... +sensitivity 0.5694078791658664 +sa_dict: {'kinetics': {'OH(18)': {0: 1.2563663576978725, 1: 0.10778911209982157, 2: 0.5507197495029577, 3: 0.6971995236997773, 4: 1.1271475190759144, 5: -0.10098202723444251, 6: 0.4002176499363251, 7: 1.9161182175635514, 8: 0.13016369278183684, 9: 0.8882522282071884, 10: 0.29583367192958704, 11: 0.3164086818154584, 12: 1.2112298937753259, 13: 0.6215864986855898, 14: -0.11798541696194476, 15: 0.43385129202693135, 16: 1.0713049321704904, 17: 0.011648257829561496, 18: 0.3406349939297574, 19: 0.7257633101083951, 20: 0.36496701838690604, 21: 0.022060550744889853, 22: 0.31843905826823604, 23: 0.5098660800774681, 24: -0.14792737452715807, 25: 0.33958140474492127, 26: 0.608655728009529, 27: 1.1589415215687293, 28: -0.16212287794885855, 29: 0.493777914614083, 30: 0.7376647773330267, 31: 0.7925639711531348, 32: 0.1669232499320025, 33: 0.4710646982724598, 34: 0.10750418165735573, 35: -0.1314690310483602, 36: 1.2059091052085358, 37: 0.5252156934055809, 38: 0.33633403319208444, 39: 0.5562069065598231, 40: -0.08918454489367716, 41: 0.14760211184924482, 42: 0.04806822539657388, 43: -0.06579642771581402, 44: -0.15480105820059503, 45: -0.10882849232451662, 46: 0.28317644624406, 47: 0.8364777170222257, 48: -0.011823534618031697, 49: 0.6130736139747642, 50: 0.36125523628596556, 51: 0.35871344256762466, 52: 0.05180710037729816, 53: -0.16627470026707522, 54: 0.7866136604451122, 55: 1.1290180099489702, 56: 0.35414275046220495, 57: 0.14622859694568136, 58: 0.072982928264164, 59: 1.5282601553162196, 60: -0.1452681286624776, 61: 0.131917505227009, 62: 1.720962980584533, 63: 0.45691590329408727, 64: 0.12360489840736785, 65: 0.9332442949389149, 66: -0.08228961045596982, 67: -0.10572463578168538, 68: -0.12993801574513628, 69: 0.8167804551052106, 70: -0.09820785123947254, 71: 0.8212555787773285, 72: 1.1128275601406972, 73: 1.1113611278266382, 74: 0.24203140219291086, 75: 0.8078388235433674, 76: 0.14382344610780348, 77: -0.005489062830435674, 78: -0.030587437812766752, 79: 0.8786009380771747, 80: 1.1524055000401363, 81: 0.4666739509130536, 82: 0.1488754023711499, 83: -0.04985347643303668, 84: -0.1921331672328111, 85: 0.7723049503946449, 86: 0.07262563363190733, 87: 0.06803197391069507, 88: -0.1321975179300755, 89: -0.0807615729908838, 90: 0.5644856692183282, 91: 0.2552722455625191, 92: -0.17097409255334717, 93: 1.1755203432873462, 94: 0.6323464628974085, 95: 0.14324284691620678, 96: 0.5694078791658664}}, 'thermo': {}, 'time': [0.3096711504058395]} +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +project 2BF +t3 {'options': {'library_name': '2BF_xmr_2043', 'max_T3_iterations': 15, 'max_RMG_exceptions_allowed': 10, 'modify_concentration_ranges_in_reverse': False, 'modify_concentration_ranges_together': True, 'num_sa_per_temperature_range': 3, 'num_sa_per_pressure_range': 3, 'num_sa_per_concentration_range': 3}, 'sensitivity': {'adapter': 'RMGConstantTP', 'SA_threshold': 0.01, 'pdep_SA_threshold': 0.001, 'ME_methods': ['CSE', 'MSC'], 'top_SA_species': 10, 'top_SA_reactions': 10}} +rmg {'database': {'thermo_libraries': ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'], 'kinetics_libraries': ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']}, 'species': [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 1, 'observable': True, 'seed_all_rads': ['radical', 'peroxyl']}, {'label': 'O2', 'smiles': '[O][O]', 'concentration': [5.75, 17.25], 'observable': True}, {'label': 'N2', 'smiles': 'N#N', 'concentration': [21.62, 64.86], 'balance': False, 'reactive': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}], 'reactors': [{'type': 'gas batch constant T P', 'T': [700, 1990], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}], 'model': {'core_tolerance': [0.2, 0.1, 0.05, 0.02, 0.01]}, 'pdep': {'method': 'MSC', 'max_grain_size': 2, 'max_number_of_grains': 250, 'T': [300, 2010, 10], 'P': [0.01, 100, 10], 'interpolation': 'Chebyshev', 'max_atoms': 28}, 'options': {'save_edge': True, 'save_html': True, 'generate_plots': True}, 'species_constraints': {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], 'max_C_atoms': 16, 'max_O_atoms': 5, 'max_N_atoms': 0, 'max_Si_atoms': 0, 'max_S_atoms': 0, 'max_heavy_atoms': 10, 'max_radical_electrons': 2, 'max_singlet_carbenes': 1, 'max_carbene_radicals': 1}} +qm {'adapter': 'ARC', 'level_of_theory': 'CBS-QB3', 'job_memory': 20, 'job_types': {'rotors': False}} +T3 execution initiated on Thu Jul 4 17:00:03 2024 + +################################################################ +# # +# The Tandem Tool (T3) # +# for automated chemical kinetic model development # +# # +# Version: 0.1.0 # +# # +################################################################ + + +The current git HEAD for T3 is: + faa5d1f5cf3b243493b3efb5362aa1b1fd42c893 + Thu Jul 4 16:06:18 2024 +0300 + (running on the idt_sa branch) + +Starting project 2BF_xmr_2043 + + +Using the following arguments: + +project: 2BF_xmr_2043 +project_directory: /home/nellymitnik/Code/T3/Projects/2BF_xmr_2043 +verbose: info +t3: + options: + max_T3_iterations: 15 + max_RMG_exceptions_allowed: 10 + library_name: 2BF_xmr_2043 + num_sa_per_temperature_range: 3 + num_sa_per_pressure_range: 3 + num_sa_per_concentration_range: 3 + modify_concentration_ranges_together: True + modify_concentration_ranges_in_reverse: False + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['CSE', 'MSC'] + top_SA_species: 10 + top_SA_reactions: 10 +rmg: + database: + thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'] + kinetics_libraries: ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H'] + reactors: [{'type': 'gas batch constant T P', 'T': [700.0, 1990.0], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}] + species: [{'label': '2BF', 'concentration': 1.0, 'smiles': 'CCCCC1=CC=CO1', 'observable': True, 'seed_all_rads': [, ]}, {'label': 'O2', 'concentration': (5.75, 17.25), 'smiles': '[O][O]', 'observable': True}, {'label': 'N2', 'concentration': (21.62, 64.86), 'smiles': 'N#N', 'reactive': False, 'balance': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}] + model: + core_tolerance: [0.2, 0.1, 0.05, 0.02, 0.01] + pdep: + method: MSC + max_grain_size: 2.0 + max_number_of_grains: 250 + T: [300, 2010, 10] + P: [0.01, 100, 10] + interpolation: Chebyshev + max_atoms: 28 + options: + save_edge: True + save_html: True + generate_plots: True + species_constraints: + allowed: ['input species', 'seed mechanisms', 'reaction libraries'] + max_C_atoms: 16 + max_O_atoms: 5 + max_N_atoms: 0 + max_Si_atoms: 0 + max_S_atoms: 0 + max_heavy_atoms: 10 + max_radical_electrons: 2 + max_singlet_carbenes: 1 + max_carbene_radicals: 1 +qm: + adapter: ARC + job_memory: 20 + job_types: + rotors: False + level_of_theory: CBS-QB3 + +radical label: OH(18) +Running a simulation using CanteraIDT... +key 0.015479717996296044 value (1, 20, 1000) +Running a simulation using CanteraIDT... +sensitivity 0.0006441566743651388 +Running a simulation using 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CanteraIDT... +sensitivity 0.000998928590983689 +Running a simulation using CanteraIDT... +sensitivity -0.0002779296598183617 +Running a simulation using CanteraIDT... +sensitivity 0.0010295503959728714 +Running a simulation using CanteraIDT... +sensitivity 0.0011248558373863416 +Running a simulation using CanteraIDT... +sensitivity 0.00032340869835369883 +Running a simulation using CanteraIDT... +sensitivity 0.0015525046000361721 +Running a simulation using CanteraIDT... +sensitivity 0.00014696857805226941 +Running a simulation using CanteraIDT... +sensitivity 0.00019810217533482117 +Running a simulation using CanteraIDT... +sensitivity 0.0006743207530954112 +Running a simulation using CanteraIDT... +sensitivity 0.00077424337966754 +Running a simulation using CanteraIDT... +sensitivity 0.001543856532764306 +Running a simulation using CanteraIDT... +sensitivity 9.670950680410432e-05 +Running a simulation using CanteraIDT... +sensitivity 5.874586364858616e-05 +Running a simulation using 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CanteraIDT... +sensitivity 0.0018871615603494741 +Running a simulation using CanteraIDT... +sensitivity 0.0026103469062590317 +Running a simulation using CanteraIDT... +sensitivity -2.146562216564152e-05 +Running a simulation using CanteraIDT... +sensitivity 0.0001591378024250018 +Running a simulation using CanteraIDT... +sensitivity 0.0020244166515033463 +Running a simulation using CanteraIDT... +sensitivity -0.00010226186863114103 +Running a simulation using CanteraIDT... +sensitivity 3.919552315288468e-05 +Running a simulation using CanteraIDT... +sensitivity 0.0007467552100192541 +Running a simulation using CanteraIDT... +sensitivity 0.0011043628413601391 +Running a simulation using CanteraIDT... +sensitivity 0.003798006834556304 +Running a simulation using CanteraIDT... +sensitivity -0.00010910349376622812 +Running a simulation using CanteraIDT... +sensitivity -5.3670187737575986e-05 +Running a simulation using CanteraIDT... +sensitivity 0.0003612611997572697 +Running a simulation 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a simulation using CanteraIDT... +sensitivity 0.000837626365995534 +Running a simulation using CanteraIDT... +sensitivity 9.86689297215771e-05 +Running a simulation using CanteraIDT... +sensitivity -3.131365617066951e-05 +Running a simulation using CanteraIDT... +sensitivity 0.0011068675477235756 +Running a simulation using CanteraIDT... +sensitivity 0.001628022403783966 +sa_dict: {'kinetics': {'OH(18)': {0: 0.0006441566743651388, 1: -0.0002899502292477509, 2: 0.0022441741878112156, 3: 0.000907122931484579, 4: 0.0011813275962790706, 5: 0.0015081075111546772, 6: 0.0006280983717131767, 7: 0.0013053346849690151, 8: 0.00276218962452845, 9: 0.0005830290487161369, 10: -0.0002382662760222422, 11: -0.000391795564368423, 12: 0.00024938848700705856, 13: 0.0033862748768732184, 14: 0.000921719223266568, 15: 0.0007509197458559274, 16: 0.0004966555293706995, 17: 0.0007933821367966734, 18: 0.001636035684168557, 19: 0.0005491146904868274, 20: 0.002533124585322515, 21: 0.0010669750453534191, 22: 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0.0011068675477235756, 96: 0.001628022403783966}}, 'thermo': {}, 'time': [0.015479717996296044]} +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +project 2BF +t3 {'options': {'library_name': '2BF_xmr_2043', 'max_T3_iterations': 15, 'max_RMG_exceptions_allowed': 10, 'modify_concentration_ranges_in_reverse': False, 'modify_concentration_ranges_together': True, 'num_sa_per_temperature_range': 3, 'num_sa_per_pressure_range': 3, 'num_sa_per_concentration_range': 3}, 'sensitivity': {'adapter': 'RMGConstantTP', 'SA_threshold': 0.01, 'pdep_SA_threshold': 0.001, 'ME_methods': ['CSE', 'MSC'], 'top_SA_species': 10, 'top_SA_reactions': 10}} +rmg {'database': {'thermo_libraries': ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'], 'kinetics_libraries': ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']}, 'species': [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 1, 'observable': True, 'seed_all_rads': ['radical', 'peroxyl']}, {'label': 'O2', 'smiles': '[O][O]', 'concentration': [5.75, 17.25], 'observable': True}, {'label': 'N2', 'smiles': 'N#N', 'concentration': [21.62, 64.86], 'balance': False, 'reactive': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}], 'reactors': [{'type': 'gas batch constant T P', 'T': [700, 1990], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}], 'model': {'core_tolerance': [0.2, 0.1, 0.05, 0.02, 0.01]}, 'pdep': {'method': 'MSC', 'max_grain_size': 2, 'max_number_of_grains': 250, 'T': [300, 2010, 10], 'P': [0.01, 100, 10], 'interpolation': 'Chebyshev', 'max_atoms': 28}, 'options': {'save_edge': True, 'save_html': True, 'generate_plots': True}, 'species_constraints': {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], 'max_C_atoms': 16, 'max_O_atoms': 5, 'max_N_atoms': 0, 'max_Si_atoms': 0, 'max_S_atoms': 0, 'max_heavy_atoms': 10, 'max_radical_electrons': 2, 'max_singlet_carbenes': 1, 'max_carbene_radicals': 1}} +qm {'adapter': 'ARC', 'level_of_theory': 'CBS-QB3', 'job_memory': 20, 'job_types': {'rotors': False}} +T3 execution initiated on Thu Jul 4 17:00:38 2024 + +################################################################ +# # +# The Tandem Tool (T3) # +# for automated chemical kinetic model development # +# # +# Version: 0.1.0 # +# # +################################################################ + + +The current git HEAD for T3 is: + faa5d1f5cf3b243493b3efb5362aa1b1fd42c893 + Thu Jul 4 16:06:18 2024 +0300 + (running on the idt_sa branch) + +Starting project 2BF_xmr_2043 + + +Using the following arguments: + +project: 2BF_xmr_2043 +project_directory: /home/nellymitnik/Code/T3/Projects/2BF_xmr_2043 +verbose: info +t3: + options: + max_T3_iterations: 15 + max_RMG_exceptions_allowed: 10 + library_name: 2BF_xmr_2043 + num_sa_per_temperature_range: 3 + num_sa_per_pressure_range: 3 + num_sa_per_concentration_range: 3 + modify_concentration_ranges_together: True + modify_concentration_ranges_in_reverse: False + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['CSE', 'MSC'] + top_SA_species: 10 + top_SA_reactions: 10 +rmg: + database: + thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'] + kinetics_libraries: ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H'] + reactors: [{'type': 'gas batch constant T P', 'T': [700.0, 1990.0], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}] + species: [{'label': '2BF', 'concentration': 1.0, 'smiles': 'CCCCC1=CC=CO1', 'observable': True, 'seed_all_rads': [, ]}, {'label': 'O2', 'concentration': (5.75, 17.25), 'smiles': '[O][O]', 'observable': True}, {'label': 'N2', 'concentration': (21.62, 64.86), 'smiles': 'N#N', 'reactive': False, 'balance': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}] + model: + core_tolerance: [0.2, 0.1, 0.05, 0.02, 0.01] + pdep: + method: MSC + max_grain_size: 2.0 + max_number_of_grains: 250 + T: [300, 2010, 10] + P: [0.01, 100, 10] + interpolation: Chebyshev + max_atoms: 28 + options: + save_edge: True + save_html: True + generate_plots: True + species_constraints: + allowed: ['input species', 'seed mechanisms', 'reaction libraries'] + max_C_atoms: 16 + max_O_atoms: 5 + max_N_atoms: 0 + max_Si_atoms: 0 + max_S_atoms: 0 + max_heavy_atoms: 10 + max_radical_electrons: 2 + max_singlet_carbenes: 1 + max_carbene_radicals: 1 +qm: + adapter: ARC + job_memory: 20 + job_types: + rotors: False + level_of_theory: CBS-QB3 + +radical label: OH(18) +Running a simulation using CanteraIDT... +key 0.00019693463032529135 value (1, 20, 1400) +Running a simulation using CanteraIDT... +sensitivity -4.742798682170396e-07 +Running a simulation using CanteraIDT... +sensitivity -1.0791874558030127e-06 +Running a simulation using CanteraIDT... +sensitivity -1.2713593709442033e-06 +Running a simulation using CanteraIDT... +sensitivity -9.413216396900255e-07 +Running a simulation using CanteraIDT... +sensitivity -7.157468846758484e-08 +Running a simulation using CanteraIDT... +sensitivity -2.090151082679554e-06 +Running a 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+sensitivity -2.5558605026307406e-06 +Running a simulation using CanteraIDT... +sensitivity -1.266469704889398e-06 +Running a simulation using CanteraIDT... +sensitivity -2.2698393772591513e-06 +Running a simulation using CanteraIDT... +sensitivity -1.1581851000029055e-06 +Running a simulation using CanteraIDT... +sensitivity -2.392196944917107e-07 +Running a simulation using CanteraIDT... +sensitivity -1.2289395291211674e-06 +Running a simulation using CanteraIDT... +sensitivity -5.412225439632694e-07 +Running a simulation using CanteraIDT... +sensitivity -2.3105534626441824e-06 +Running a simulation using CanteraIDT... +sensitivity -4.2062454481099994e-07 +Running a simulation using CanteraIDT... +sensitivity 4.2200745089219506e-08 +Running a simulation using CanteraIDT... +sensitivity -1.5768347860576296e-06 +Running a simulation using CanteraIDT... +sensitivity 2.910400790622917e-08 +Running a simulation using CanteraIDT... +sensitivity -1.763309174866946e-06 +Running a simulation using CanteraIDT... +sensitivity -9.760524118991326e-07 +Running a simulation using CanteraIDT... +sensitivity -7.735234631852027e-07 +Running a simulation using CanteraIDT... +sensitivity -9.205225190709569e-07 +Running a simulation using CanteraIDT... +sensitivity -7.225406830331599e-07 +Running a simulation using CanteraIDT... +sensitivity 5.425503753409788e-07 +Running a simulation using CanteraIDT... +sensitivity -7.205097160543059e-07 +Running a simulation using CanteraIDT... +sensitivity -1.0937743169545233e-07 +Running a simulation using CanteraIDT... +sensitivity -2.6037023593475337e-06 +Running a simulation using CanteraIDT... +sensitivity -2.6141018222894592e-06 +Running a simulation using CanteraIDT... +sensitivity -2.549662637370872e-07 +Running a simulation using CanteraIDT... +sensitivity -2.577436279635002e-07 +Running a simulation using CanteraIDT... +sensitivity -2.1079295254888304e-06 +Running a simulation using CanteraIDT... +sensitivity -4.1617776637117376e-07 +Running a simulation using CanteraIDT... +sensitivity -6.823974435485543e-08 +Running a simulation using CanteraIDT... +sensitivity -5.397580958582154e-07 +sa_dict: {'kinetics': {'OH(18)': {0: -4.742798682170396e-07, 1: -1.0791874558030127e-06, 2: -1.2713593709442033e-06, 3: -9.413216396900255e-07, 4: -7.157468846758484e-08, 5: -2.090151082679554e-06, 6: -4.682143263986225e-07, 7: -5.691669490473679e-07, 8: 2.9921406062931335e-07, 9: -5.415633141550021e-07, 10: -7.248662768527341e-07, 11: -8.305694408383582e-07, 12: -2.4034687084594317e-07, 13: -4.0822533059792876e-07, 14: -2.240526448056319e-06, 15: -3.908927199071989e-07, 16: -1.3750640270842353e-06, 17: -3.336319647416617e-07, 18: -1.9338706167232746e-06, 19: -8.101736868464519e-07, 20: -3.8424357735971786e-07, 21: -1.7380590153556255e-06, 22: -1.3035102990170737e-06, 23: -6.719954559255483e-06, 24: -7.599147623780951e-07, 25: -1.2045706965687001e-06, 26: -1.1694966645644748e-06, 27: -1.4589663595210847e-07, 28: 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[0.00019693463032529135]} +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +project 2BF +t3 {'options': {'library_name': '2BF_xmr_2043', 'max_T3_iterations': 15, 'max_RMG_exceptions_allowed': 10, 'modify_concentration_ranges_in_reverse': False, 'modify_concentration_ranges_together': True, 'num_sa_per_temperature_range': 3, 'num_sa_per_pressure_range': 3, 'num_sa_per_concentration_range': 3}, 'sensitivity': {'adapter': 'RMGConstantTP', 'SA_threshold': 0.01, 'pdep_SA_threshold': 0.001, 'ME_methods': ['CSE', 'MSC'], 'top_SA_species': 10, 'top_SA_reactions': 10}} +rmg {'database': {'thermo_libraries': ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'], 'kinetics_libraries': ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H']}, 'species': [{'label': '2BF', 'smiles': 'CCCCC1=CC=CO1', 'concentration': 1, 'observable': True, 'seed_all_rads': ['radical', 'peroxyl']}, {'label': 'O2', 'smiles': '[O][O]', 'concentration': [5.75, 17.25], 'observable': True}, {'label': 'N2', 'smiles': 'N#N', 'concentration': [21.62, 64.86], 'balance': False, 'reactive': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}], 'reactors': [{'type': 'gas batch constant T P', 'T': [700, 1990], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}], 'model': {'core_tolerance': [0.2, 0.1, 0.05, 0.02, 0.01]}, 'pdep': {'method': 'MSC', 'max_grain_size': 2, 'max_number_of_grains': 250, 'T': [300, 2010, 10], 'P': [0.01, 100, 10], 'interpolation': 'Chebyshev', 'max_atoms': 28}, 'options': {'save_edge': True, 'save_html': True, 'generate_plots': True}, 'species_constraints': {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], 'max_C_atoms': 16, 'max_O_atoms': 5, 'max_N_atoms': 0, 'max_Si_atoms': 0, 'max_S_atoms': 0, 'max_heavy_atoms': 10, 'max_radical_electrons': 2, 'max_singlet_carbenes': 1, 'max_carbene_radicals': 1}} +qm {'adapter': 'ARC', 'level_of_theory': 'CBS-QB3', 'job_memory': 20, 'job_types': {'rotors': False}} +T3 execution initiated on Thu Jul 4 17:01:13 2024 + +################################################################ +# # +# The Tandem Tool (T3) # +# for automated chemical kinetic model development # +# # +# Version: 0.1.0 # +# # +################################################################ + + +The current git HEAD for T3 is: + faa5d1f5cf3b243493b3efb5362aa1b1fd42c893 + Thu Jul 4 16:06:18 2024 +0300 + (running on the idt_sa branch) + +Starting project 2BF_xmr_2043 + + +Using the following arguments: + +project: 2BF_xmr_2043 +project_directory: /home/nellymitnik/Code/T3/Projects/2BF_xmr_2043 +verbose: info +t3: + options: + max_T3_iterations: 15 + max_RMG_exceptions_allowed: 10 + library_name: 2BF_xmr_2043 + num_sa_per_temperature_range: 3 + num_sa_per_pressure_range: 3 + num_sa_per_concentration_range: 3 + modify_concentration_ranges_together: True + modify_concentration_ranges_in_reverse: False + sensitivity: + adapter: RMGConstantTP + SA_threshold: 0.01 + pdep_SA_threshold: 0.001 + ME_methods: ['CSE', 'MSC'] + top_SA_species: 10 + top_SA_reactions: 10 +rmg: + database: + thermo_libraries: ['primaryThermoLibrary', 'BurkeH2O2', '2BF_thermo', '2BF_thermo_wo_rotors', '2FFOH_thermo', '2FFOH_thermo_wo_rotors', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2027_b_lib.py', '/home/nellymitnik/runs/T3/2BF/xmr_2033/2BF_xmr_2029_lib.py', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'Spiekermann_refining_elementary_reactions', 'CurranPentane', 'C3', 'CBS_QB3_1dHR', 'FFCM1(-)', 'JetSurF2.0', 's3_5_7_ane', 'naphthalene_H', 'USC-Mech-ii', 'heavy_oil_ccsdtf12_1dHR', 'bio_oil', 'vinylCPD_H', 'Klippenstein_Glarborg2016', 'Fulvene_H', 'Chernov', 'C10H11', 'CH'] + kinetics_libraries: ['primaryH2O2', '2BF_H_Abstraction', '2BF_kinetics_w_rotors', '2BF_kinetics_wo_rotors', '2FFOH_kinetics_w_rotors', '2FFOH_H_Abstraction', '2FFOH_H_Pdep', '2FFOH_OH_Pdep', 'C2H2_init', 'C2H4+O_Klipp2017', 'CurranPentane', 'FFCM1(-)', 'NOx2018', 'JetSurF2.0', 'Klippenstein_Glarborg2016', 'C10H11', 'C12H11_pdep', 'Lai_Hexylbenzene', '1989_Stewart_2CH3_to_C2H5_H', '2001_Tokmakov_H_Toluene_to_CH3_Benzene', '2003_Miller_Propargyl_Recomb_High_P', '2005_Senosiain_OH_C2H2', 'kislovB', 'c-C5H5_CH3_Sharma', 'fascella', '2006_Joshi_OH_CO', '2009_Sharma_C5H5_CH3_highP', '2015_Buras_C2H3_C4H6_highP', 'C3', 'Methylformate', 'C6H5_C4H4_Mebel', 'vinylCPD_H', 'Mebel_Naphthyl', 'Mebel_C6H5_C2H2', 'Fulvene_H'] + reactors: [{'type': 'gas batch constant T P', 'T': [700.0, 1990.0], 'P': [1.0, 50.0], 'termination_rate_ratio': 0.01}] + species: [{'label': '2BF', 'concentration': 1.0, 'smiles': 'CCCCC1=CC=CO1', 'observable': True, 'seed_all_rads': [, ]}, {'label': 'O2', 'concentration': (5.75, 17.25), 'smiles': '[O][O]', 'observable': True}, {'label': 'N2', 'concentration': (21.62, 64.86), 'smiles': 'N#N', 'reactive': False, 'balance': False}, {'label': 'hydroperoxyl', 'smiles': '[O]O', 'observable': True}, {'label': 'OH_rad', 'smiles': '[OH]', 'observable': True}, {'label': 'H_rad', 'smiles': '[H]', 'observable': True}, {'label': 'PB8', 'smiles': 'CCCCC1[CH]C=CO1', 'observable': True}, {'label': 'PB9', 'smiles': 'CCCC[C]1CC=CO1', 'observable': True}, {'label': 'PB10', 'smiles': 'CCCCC1=CC[CH]O1', 'observable': True}] + model: + core_tolerance: [0.2, 0.1, 0.05, 0.02, 0.01] + pdep: + method: MSC + max_grain_size: 2.0 + max_number_of_grains: 250 + T: [300, 2010, 10] + P: [0.01, 100, 10] + interpolation: Chebyshev + max_atoms: 28 + options: + save_edge: True + save_html: True + generate_plots: True + species_constraints: + allowed: ['input species', 'seed mechanisms', 'reaction libraries'] + max_C_atoms: 16 + max_O_atoms: 5 + max_N_atoms: 0 + max_Si_atoms: 0 + max_S_atoms: 0 + max_heavy_atoms: 10 + max_radical_electrons: 2 + max_singlet_carbenes: 1 + max_carbene_radicals: 1 +qm: + adapter: ARC + job_memory: 20 + job_types: + rotors: False + level_of_theory: CBS-QB3 + +radical label: OH(18) +Running a simulation using CanteraIDT... +key 5.571693369208306e-07 value (1, 20, 1800) +Running a simulation using CanteraIDT... +sensitivity -1.4977922486382e-07 +Running a simulation using CanteraIDT... +sensitivity -4.9131025732289136e-08 +Running a simulation using CanteraIDT... +sensitivity -1.4407981503868124e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4528597209555048e-07 +Running a simulation using CanteraIDT... +sensitivity -4.4974356597143336e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5992136210205837e-07 +Running a simulation using CanteraIDT... +sensitivity -1.510475563594467e-07 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+Running a simulation using CanteraIDT... +sensitivity -1.5668977995040615e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4981333756808755e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5343109536082213e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4897474022678323e-07 +Running a simulation using CanteraIDT... +sensitivity -1.2247889439926463e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4796678862169292e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4698076488960882e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4713060769069308e-07 +Running a simulation using CanteraIDT... +sensitivity -1.424591491571646e-07 +Running a simulation using CanteraIDT... +sensitivity -3.721023475012032e-08 +Running a simulation using CanteraIDT... +sensitivity -1.5482140199802925e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4845955624038506e-07 +Running a simulation using CanteraIDT... +sensitivity -2.769183883714867e-07 +Running a simulation using CanteraIDT... +sensitivity -1.401444758493756e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4884579561333053e-07 +Running a simulation using CanteraIDT... +sensitivity -1.3835305037946922e-07 +Running a simulation using CanteraIDT... +sensitivity -1.9320405442877972e-07 +Running a simulation using CanteraIDT... +sensitivity -1.7378175727921434e-06 +Running a simulation using CanteraIDT... +sensitivity -1.520738324969726e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5157616667190134e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4783722747060365e-07 +Running a simulation using CanteraIDT... +sensitivity -1.440438720992176e-07 +Running a simulation using CanteraIDT... +sensitivity -1.2281445205937283e-07 +Running a simulation using CanteraIDT... +sensitivity -1.3785463541677858e-07 +Running a simulation using CanteraIDT... +sensitivity -2.2998975200319155e-07 +Running a simulation using CanteraIDT... +sensitivity -3.0016988017449375e-08 +Running a simulation using CanteraIDT... +sensitivity -1.5456340137880224e-07 +Running a simulation using CanteraIDT... +sensitivity -1.497877986616334e-07 +Running a simulation using CanteraIDT... +sensitivity -2.533344948779856e-08 +Running a simulation using CanteraIDT... +sensitivity -1.522588435803685e-07 +Running a simulation using CanteraIDT... +sensitivity 3.346136853728797e-08 +Running a simulation using CanteraIDT... +sensitivity 1.4750549620537976e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4862842653166557e-07 +Running a simulation using CanteraIDT... +sensitivity -1.390428720276282e-07 +Running a simulation using CanteraIDT... +sensitivity -1.477416643590914e-07 +Running a simulation using CanteraIDT... +sensitivity -1.7920295980305782e-08 +Running a simulation using CanteraIDT... +sensitivity -1.6586431119464692e-08 +Running a simulation using CanteraIDT... +sensitivity -1.465779623777982e-07 +Running a simulation using CanteraIDT... +sensitivity -2.0498710362096693e-07 +Running a simulation using CanteraIDT... +sensitivity -1.635171286510159e-07 +Running a simulation using CanteraIDT... +sensitivity 6.863815362885615e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5315326701885367e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5179914993218684e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4336020066817224e-07 +Running a simulation using CanteraIDT... +sensitivity -1.3945304329966453e-07 +Running a simulation using CanteraIDT... +sensitivity -1.6011346245305398e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4725270144414882e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4901308267209626e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4789440640204247e-07 +Running a simulation using CanteraIDT... +sensitivity -1.6245592504303552e-07 +Running a simulation using CanteraIDT... +sensitivity -1.461991280751589e-07 +Running a simulation using CanteraIDT... +sensitivity -8.137010745567458e-07 +sa_dict: {'kinetics': {'OH(18)': {0: -1.4977922486382e-07, 1: -4.9131025732289136e-08, 2: -1.4407981503868124e-07, 3: -1.4528597209555048e-07, 4: -4.4974356597143336e-07, 5: -1.5992136210205837e-07, 6: -1.510475563594467e-07, 7: -1.4021461524375863e-07, 8: -1.478308390633785e-07, 9: 1.6357757129397426e-07, 10: -1.4691448394339527e-07, 11: -1.495420444621357e-07, 12: -5.478959874321767e-07, 13: -2.991564025404084e-08, 14: -1.5456525066717182e-07, 15: 1.8380428247918913e-07, 16: -1.5020619869688547e-07, 17: -1.4924438399251768e-07, 18: -1.4249332038807593e-07, 19: -1.969196080098173e-07, 20: -1.5342179086412985e-07, 21: -1.4638103239435027e-07, 22: -3.820787877322113e-07, 23: -1.4703243015297776e-07, 24: -1.5509914908585983e-07, 25: -1.5507829856853122e-07, 26: -1.4864357438214347e-07, 27: -1.588771913533879e-07, 28: -1.99854972167044e-07, 29: 1.5817269997786191e-07, 30: -1.4587179527017735e-07, 31: -1.4783116493582395e-07, 32: -2.2346738947595433e-07, 33: -1.5261102882656348e-07, 34: -1.4783643222698655e-07, 35: -1.4227426992030232e-07, 36: -1.5183387113328332e-07, 37: -3.3299596674949536e-07, 38: -1.0778494402405254e-07, 39: -1.486540564255842e-07, 40: -4.76511328000324e-07, 41: -1.3025165704314828e-07, 42: -1.552237218435388e-07, 43: -1.5381300689846598e-07, 44: -1.4737414855849667e-07, 45: -1.5668977995040615e-07, 46: -1.4981333756808755e-07, 47: -1.5343109536082213e-07, 48: -1.4897474022678323e-07, 49: -1.2247889439926463e-07, 50: -1.4796678862169292e-07, 51: -1.4698076488960882e-07, 52: -1.4713060769069308e-07, 53: -1.424591491571646e-07, 54: -3.721023475012032e-08, 55: -1.5482140199802925e-07, 56: -1.4845955624038506e-07, 57: -2.769183883714867e-07, 58: -1.401444758493756e-07, 59: -1.4884579561333053e-07, 60: -1.3835305037946922e-07, 61: -1.9320405442877972e-07, 62: -1.7378175727921434e-06, 63: -1.520738324969726e-07, 64: -1.5157616667190134e-07, 65: -1.4783722747060365e-07, 66: -1.440438720992176e-07, 67: -1.2281445205937283e-07, 68: -1.3785463541677858e-07, 69: -2.2998975200319155e-07, 70: -3.0016988017449375e-08, 71: -1.5456340137880224e-07, 72: -1.497877986616334e-07, 73: -2.533344948779856e-08, 74: -1.522588435803685e-07, 75: 3.346136853728797e-08, 76: 1.4750549620537976e-07, 77: -1.4862842653166557e-07, 78: -1.390428720276282e-07, 79: -1.477416643590914e-07, 80: -1.7920295980305782e-08, 81: -1.6586431119464692e-08, 82: -1.465779623777982e-07, 83: -2.0498710362096693e-07, 84: -1.635171286510159e-07, 85: 6.863815362885615e-07, 86: -1.5315326701885367e-07, 87: -1.5179914993218684e-07, 88: -1.4336020066817224e-07, 89: -1.3945304329966453e-07, 90: -1.6011346245305398e-07, 91: -1.4725270144414882e-07, 92: -1.4901308267209626e-07, 93: -1.4789440640204247e-07, 94: -1.6245592504303552e-07, 95: -1.461991280751589e-07, 96: -8.137010745567458e-07}}, 'thermo': {}, 'time': [5.571693369208306e-07]} +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart +O2(16) + PB9(21) <=> 2BF(1) + hydroperoxyl(17) restart lib is: restart +C5H5O(25) + NC3H7(24) <=> C8H11O(12) + H(19) restart lib is: restart +2BF(1) + H(19) <=> PB10(22) restart lib is: restart +2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> C8H11O(12) + H(19) restart lib is: restart +C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) restart lib is: restart +2BF(1) <=> 2BF_radical_3(8) + H(19) restart lib is: restart +2BF_radical_2(6) <=> 2BF_radical_1(4) restart lib is: restart diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/submit.sh b/Cantera/IDT/IDT_SA/2BF_xmr_2043/submit.sh new file mode 100755 index 0000000..90e8f05 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/submit.sh @@ -0,0 +1,16 @@ +#!/bin/bash -l + +#PBS -N ST_2BF_xmr_2043 +#PBS -q mafat_new_q +#PBS -l select=1:ncpus=16 +#PBS -o out.txt +#PBS -e err.txt + +source /home/nellymitnik/.bashrc + +PBS_O_WORKDIR=~/runs/scripts_runs/SA/ST/2BF_xmr_2043/ +cd $PBS_O_WORKDIR + +conda activate t3_env + +python /home/nellymitnik/runs/scripts_runs/SA/ST/2BF_xmr_2043/ST_T3_sa.py diff --git a/Cantera/IDT/IDT_SA/README.md b/Cantera/IDT/IDT_SA/README.md new file mode 100755 index 0000000..f602af5 --- /dev/null +++ b/Cantera/IDT/IDT_SA/README.md @@ -0,0 +1,24 @@ +# IDT script + +This script is using the Cantera_IDT.py in T3: [Cantera_IDT](https://github.com/ReactionMechanismGenerator/T3/blob/idt_sa/t3/simulate/cantera_IDT.py) +
      +
      +In `data` folder, open your project folder (for example: `2BF_xmr_2043`). +
      +Inside that folder, open another folder of your RMG iteration number, in convention of: iteration_num (for example: `iteration_1`). +
      +Put your T3 input file inside the project folder. +
      +Then, open `RMG` folder, and inside the latter, open `cantera` folder. +
      +Then put there your `chem_annotated.yaml` file. +
      +### Pay attention to how the radicals (OH + H) are written in chem_annotated.yaml and ,chem_annotated.inp and species_dictionary.txt: if they are written in a different convention than `OH(index_num)` or `H(index_num)`, then replace all the appearances to the mentioned convention. +
      +Edit the project name and the iteration number inside the script. +Also copy the restart folder from rmg to rmgdb kinetics libraries in server +
      +Edit T_list, P, equivalence_ratio +
      +
      +![example](/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/plots/OH(18)_1400K_sa_top10.png)

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